Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----- h2sio ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0.79357 -1.3165 1.88855 O 1.596 0.07974 1.88855 H 1.52604 -2.59101 1.88855 H -0.67643 -1.3165 1.88855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6104 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.793567 -1.316504 1.888551 2 8 0 1.596003 0.079735 1.888551 3 1 0 1.526044 -2.591015 1.888551 4 1 0 -0.676433 -1.316504 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.610400 0.000000 3 H 1.470000 2.671666 0.000000 4 H 1.470000 2.667105 2.544658 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000182 -0.475445 0.000000 2 8 0 -0.000182 1.134955 0.000000 3 1 0 -1.270318 -1.215482 0.000000 4 1 0 1.274328 -1.207923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8837911 16.9814036 15.3035300 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 50.2625376308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.893196421 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.18329 -19.12384 -5.33238 -3.69546 -3.68845 Alpha occ. eigenvalues -- -3.68790 -0.90219 -0.53431 -0.40663 -0.34446 Alpha occ. eigenvalues -- -0.30144 -0.27252 Alpha virt. eigenvalues -- -0.08487 0.00509 0.03342 0.14291 0.14356 Alpha virt. eigenvalues -- 0.21284 0.23208 0.34512 0.53291 0.59608 Alpha virt. eigenvalues -- 0.63666 0.63902 0.81065 0.96253 1.01355 Alpha virt. eigenvalues -- 1.01423 1.09028 1.14174 1.22571 1.83863 Alpha virt. eigenvalues -- 1.84601 1.88397 1.99211 2.06652 2.08772 Alpha virt. eigenvalues -- 2.16673 2.18741 2.51214 2.71175 2.74829 Alpha virt. eigenvalues -- 2.97430 3.59598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.18329 -19.12384 -5.33238 -3.69546 -3.68845 1 1 Si 1S 0.99659 0.00002 -0.26806 0.00000 0.00001 2 2S 0.01288 -0.00011 1.02363 0.00000 -0.00003 3 2PX 0.00000 0.00000 -0.00003 0.00000 0.99155 4 2PY 0.00004 -0.00005 -0.00547 0.00000 -0.01017 5 2PZ 0.00000 0.00000 0.00000 0.99175 0.00000 6 3S -0.02785 0.00064 0.07800 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03115 8 3PY -0.00057 0.00029 0.00133 0.00000 -0.00033 9 3PZ 0.00000 0.00000 0.00000 0.03070 0.00000 10 4S 0.00429 -0.00119 -0.01575 0.00000 -0.00001 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00622 12 4PY 0.00000 -0.00092 0.00035 0.00000 0.00009 13 4PZ 0.00000 0.00000 0.00000 -0.00882 0.00000 14 5XX 0.00976 -0.00033 -0.01927 0.00000 0.00000 15 5YY 0.00938 0.00005 -0.01809 0.00000 -0.00002 16 5ZZ 0.00974 -0.00020 -0.01907 0.00000 -0.00001 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00176 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 20 2 O 1S 0.00001 0.99293 -0.00025 0.00000 0.00001 21 2S -0.00010 0.02604 0.00054 0.00000 -0.00001 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00043 23 2PY 0.00021 -0.00077 -0.00108 0.00000 0.00003 24 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 25 3S 0.00074 0.00961 -0.00275 0.00000 0.00002 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00112 27 3PY -0.00074 0.00012 0.00272 0.00000 -0.00003 28 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 29 4XX 0.00004 -0.00763 -0.00014 0.00000 0.00001 30 4YY -0.00009 -0.00770 0.00096 0.00000 -0.00002 31 4ZZ 0.00004 -0.00765 -0.00013 0.00000 0.00001 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 35 3 H 1S 0.00013 0.00005 -0.00060 0.00000 0.00043 36 2S 0.00000 0.00008 0.00025 0.00000 0.00179 37 3PX -0.00016 0.00002 0.00040 0.00000 -0.00054 38 3PY -0.00008 0.00008 0.00021 0.00000 -0.00011 39 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 40 4 H 1S 0.00013 0.00005 -0.00060 0.00000 -0.00044 41 2S 0.00000 0.00008 0.00025 0.00000 -0.00179 42 3PX 0.00016 -0.00002 -0.00040 0.00000 -0.00054 43 3PY -0.00008 0.00008 0.00021 0.00000 0.00013 44 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68790 -0.90219 -0.53431 -0.40663 -0.34446 1 1 Si 1S -0.00150 0.02143 0.05495 0.00007 -0.01500 2 2S 0.00592 -0.10074 -0.25251 -0.00030 0.05909 3 2PX 0.01018 0.00001 0.00005 -0.17561 -0.00050 4 2PY 0.99118 -0.07256 0.07273 -0.00048 0.14786 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00188 0.18213 0.56969 0.00083 -0.22173 7 3PX 0.00032 -0.00004 -0.00015 0.41598 0.00127 8 3PY 0.03316 0.11556 -0.17578 0.00115 -0.36956 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00161 0.00151 0.12916 0.00019 0.03578 11 4PX -0.00005 0.00000 -0.00004 0.06194 0.00064 12 4PY -0.00760 -0.01231 -0.03039 -0.00007 -0.00357 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00026 -0.03192 0.01846 0.00026 0.06245 15 5YY 0.00182 0.04137 -0.03086 -0.00033 -0.03991 16 5ZZ 0.00100 -0.02724 -0.03475 -0.00005 0.01685 17 5XY -0.00003 -0.00001 0.00023 -0.06499 0.00012 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S -0.00107 -0.21612 0.05448 0.00022 -0.06439 21 2S 0.00182 0.48382 -0.12413 -0.00043 0.12290 22 2PX 0.00001 -0.00002 0.00005 0.13877 0.00105 23 2PY -0.00284 -0.10653 -0.10142 -0.00100 0.54156 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00460 0.46135 -0.17057 -0.00108 0.33221 26 3PX -0.00001 -0.00002 0.00001 0.07618 0.00064 27 3PY 0.00336 -0.03771 -0.05769 -0.00045 0.29273 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00044 -0.00713 0.00102 0.00003 -0.00537 30 4YY 0.00264 0.01552 0.01247 0.00011 -0.03448 31 4ZZ -0.00044 -0.00328 0.00055 0.00002 -0.00479 32 4XY 0.00000 0.00001 0.00001 -0.01027 -0.00006 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00037 0.01214 0.17989 -0.23680 0.08656 36 2S 0.00019 0.00637 0.13383 -0.24582 0.10316 37 3PX -0.00017 0.00262 0.01179 -0.00783 0.00224 38 3PY -0.00050 0.00229 0.00533 -0.00516 -0.00262 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00036 0.01220 0.17928 0.23701 0.08699 41 2S 0.00012 0.00638 0.13335 0.24570 0.10312 42 3PX 0.00016 -0.00267 -0.01180 -0.00789 -0.00222 43 3PY -0.00050 0.00229 0.00524 0.00511 -0.00264 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.30144 -0.27252 -0.08487 0.00509 0.03342 1 1 Si 1S 0.00000 -0.00002 0.00000 0.03677 -0.00949 2 2S 0.00000 0.00014 0.00000 -0.17639 0.04303 3 2PX 0.00000 -0.00530 0.00000 0.00057 0.00059 4 2PY 0.00000 -0.00017 0.00000 -0.00182 -0.10293 5 2PZ -0.12386 0.00000 -0.18738 0.00000 0.00000 6 3S 0.00000 -0.00014 0.00000 0.41632 -0.12153 7 3PX 0.00000 0.02438 0.00000 -0.00175 -0.00189 8 3PY 0.00000 0.00052 0.00000 -0.02336 0.33737 9 3PZ 0.31350 0.00000 0.52278 0.00000 0.00000 10 4S 0.00000 -0.00080 0.00000 1.19877 -0.68799 11 4PX 0.00000 0.18847 0.00000 -0.00215 -0.00569 12 4PY 0.00000 0.00053 0.00000 0.34597 1.20977 13 4PZ 0.17663 0.00000 0.52428 0.00000 0.00000 14 5XX 0.00000 -0.00028 0.00000 -0.02712 0.15437 15 5YY 0.00000 0.00036 0.00000 -0.10944 -0.11371 16 5ZZ 0.00000 -0.00006 0.00000 0.15115 -0.03786 17 5XY 0.00000 0.10831 0.00000 -0.00027 0.00040 18 5XZ -0.00003 0.00000 -0.00005 0.00000 0.00000 19 5YZ 0.05874 0.00000 -0.09166 0.00000 0.00000 20 2 O 1S 0.00000 0.00004 0.00000 0.06204 0.04716 21 2S 0.00000 0.00005 0.00000 -0.07575 -0.01508 22 2PX 0.00000 0.59466 0.00000 0.00143 0.00066 23 2PY 0.00000 -0.00110 0.00000 0.24104 0.06099 24 2PZ 0.53321 0.00000 -0.35350 0.00000 0.00000 25 3S 0.00000 -0.00052 0.00000 -0.62519 -0.61273 26 3PX 0.00000 0.42203 0.00000 0.00136 0.00118 27 3PY 0.00000 -0.00061 0.00000 0.25525 0.08143 28 3PZ 0.37578 0.00000 -0.35553 0.00000 0.00000 29 4XX 0.00000 0.00003 0.00000 0.03346 0.04586 30 4YY 0.00000 0.00008 0.00000 0.02463 0.04001 31 4ZZ 0.00000 0.00005 0.00000 0.03935 0.03829 32 4XY 0.00000 -0.02620 0.00000 -0.00002 -0.00002 33 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.02852 0.00000 0.00777 0.00000 0.00000 35 3 H 1S 0.00000 0.09440 0.00000 -0.15780 0.12204 36 2S 0.00000 0.25509 0.00000 -0.65144 0.82240 37 3PX 0.00000 0.00143 0.00000 -0.00076 -0.01007 38 3PY 0.00000 -0.00107 0.00000 0.00709 0.01881 39 3PZ 0.00368 0.00000 0.01487 0.00000 0.00000 40 4 H 1S 0.00000 -0.09471 0.00000 -0.15694 0.12280 41 2S 0.00000 -0.25487 0.00000 -0.64792 0.82617 42 3PX 0.00000 0.00148 0.00000 0.00072 0.00992 43 3PY 0.00000 0.00109 0.00000 0.00699 0.01876 44 3PZ 0.00368 0.00000 0.01483 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.14291 0.14356 0.21284 0.23208 0.34512 1 1 Si 1S -0.05754 -0.01018 0.00000 0.00000 0.03437 2 2S 0.05202 0.00892 -0.00014 0.00000 -0.04664 3 2PX 0.00738 -0.04084 -0.30113 0.00000 0.00001 4 2PY -0.12048 -0.02157 -0.00014 0.00000 -0.25438 5 2PZ 0.00000 0.00000 0.00000 -0.27967 0.00000 6 3S -1.63161 -0.28992 -0.00047 0.00000 0.92275 7 3PX -0.01695 0.09301 1.34127 0.00000 0.00013 8 3PY 0.56208 0.10041 0.00068 0.00000 1.20785 9 3PZ 0.00000 0.00000 0.00000 1.25469 0.00000 10 4S 1.95113 0.34986 0.00218 0.00000 -0.83339 11 4PX -0.31267 1.76926 -0.53953 0.00000 0.00403 12 4PY -0.43696 -0.06692 0.00322 0.00000 -1.02976 13 4PZ 0.00000 0.00000 0.00000 -1.25442 0.00000 14 5XX 0.02861 0.00459 -0.00030 0.00000 0.13009 15 5YY 0.06750 0.01212 -0.00005 0.00000 -0.37147 16 5ZZ 0.10063 0.01849 0.00051 0.00000 0.13064 17 5XY -0.01798 0.10096 0.00389 0.00000 0.00027 18 5XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01656 0.00000 20 2 O 1S 0.02116 0.00429 0.00018 0.00000 -0.00096 21 2S -0.00132 -0.00047 -0.00021 0.00000 -0.06841 22 2PX 0.04839 -0.27226 -0.13275 0.00000 -0.00068 23 2PY -0.04840 -0.00844 0.00006 0.00000 0.32185 24 2PZ 0.00000 0.00000 0.00000 -0.02406 0.00000 25 3S -0.32821 -0.06547 -0.00230 0.00000 0.26039 26 3PX 0.06118 -0.34484 -0.07998 0.00000 -0.00044 27 3PY 0.08634 0.01632 0.00040 0.00000 0.27335 28 3PZ 0.00000 0.00000 0.00000 0.03329 0.00000 29 4XX 0.02335 0.00456 0.00007 0.00000 -0.03136 30 4YY -0.00245 -0.00014 0.00005 0.00000 0.01301 31 4ZZ 0.02609 0.00512 0.00013 0.00000 -0.03307 32 4XY -0.00062 0.00351 -0.01832 0.00000 -0.00001 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.01996 0.00000 35 3 H 1S -0.05334 0.10965 0.00358 0.00000 -0.02629 36 2S -0.32867 0.97404 0.53534 0.00000 0.10756 37 3PX -0.02224 0.00793 -0.01301 0.00000 -0.01555 38 3PY -0.00519 -0.01397 -0.02010 0.00000 0.01751 39 3PZ 0.00000 0.00000 0.00000 0.00629 0.00000 40 4 H 1S -0.01231 -0.12100 -0.00368 0.00000 -0.02556 41 2S 0.02522 -1.02736 -0.53592 0.00000 0.10044 42 3PX 0.01816 0.01505 -0.01319 0.00000 0.01535 43 3PY -0.00957 0.01156 0.02006 0.00000 0.01768 44 3PZ 0.00000 0.00000 0.00000 0.00628 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.53291 0.59608 0.63666 0.63902 0.81065 1 1 Si 1S 0.00000 0.00000 0.00004 -0.00911 0.02506 2 2S 0.00000 0.00000 -0.00010 0.00362 -0.03172 3 2PX 0.00000 0.00000 0.03678 -0.00003 -0.00029 4 2PY 0.00000 0.00000 0.00000 -0.00997 -0.12209 5 2PZ -0.00005 -0.01447 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00080 -0.30570 0.58608 7 3PX 0.00000 0.00000 -0.02905 0.00060 0.00058 8 3PY 0.00000 0.00000 0.00079 -0.03850 0.86129 9 3PZ 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0.20998 36 2S -0.00002 -0.00017 0.00000 0.00000 0.15190 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 41 2S -0.00002 -0.00017 0.00000 0.00000 -0.00314 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.30820 37 3PX 0.00000 0.00043 38 3PY 0.00000 0.00000 0.00014 39 3PZ 0.00000 0.00000 0.00000 0.00003 40 4 H 1S -0.00315 0.00000 0.00000 0.00000 0.21000 41 2S -0.03003 -0.00003 0.00000 0.00000 0.15184 42 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.30757 42 3PX 0.00000 0.00043 43 3PY 0.00000 0.00000 0.00013 44 3PZ 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99079 3 2PX 1.98894 4 2PY 1.98892 5 2PZ 1.98575 6 3S 1.09719 7 3PX 0.69026 8 3PY 0.60118 9 3PZ 0.36145 10 4S 0.18253 11 4PX 0.12110 12 4PY 0.01361 13 4PZ 0.19481 14 5XX 0.00676 15 5YY 0.01871 16 5ZZ -0.05504 17 5XY 0.11875 18 5XZ 0.00000 19 5YZ 0.02726 20 2 O 1S 1.99295 21 2S 0.93458 22 2PX 1.04413 23 2PY 0.92074 24 2PZ 0.81334 25 3S 0.98915 26 3PX 0.71398 27 3PY 0.49128 28 3PZ 0.61111 29 4XX -0.01165 30 4YY 0.01477 31 4ZZ -0.00645 32 4XY 0.00440 33 4XZ 0.00000 34 4YZ 0.00556 35 3 H 1S 0.50559 36 2S 0.56347 37 3PX 0.00437 38 3PY 0.00147 39 3PZ 0.00036 40 4 H 1S 0.50563 41 2S 0.56332 42 3PX 0.00440 43 3PY 0.00144 44 3PZ 0.00036 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.163342 0.549018 0.309231 0.310108 2 O 0.549018 8.009467 -0.020166 -0.020421 3 H 0.309231 -0.020166 0.822581 -0.036387 4 H 0.310108 -0.020421 -0.036387 0.821843 Mulliken charges: 1 1 Si 0.668302 2 O -0.517898 3 H -0.075260 4 H -0.075143 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517898 2 O -0.517898 Electronic spatial extent (au): = 112.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -3.8556 Z= 0.0000 Tot= 3.8556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9711 YY= -21.3291 ZZ= -17.1545 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1805 YY= -2.1776 ZZ= 1.9971 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.2651 ZZZ= 0.0000 XYY= -0.0011 XXY= 1.0268 XXZ= 0.0000 XZZ= -0.0026 YZZ= 0.2517 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7764 YYYY= -100.0669 ZZZZ= -20.0194 XXXY= -0.0067 XXXZ= 0.0000 YYYX= -0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9649 XXZZ= -10.5389 YYZZ= -19.2595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0034 N-N= 5.026253763082D+01 E-N=-9.700102953945D+02 KE= 3.640518614737D+02 Symmetry A' KE= 3.360638453800D+02 Symmetry A" KE= 2.798801609378D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.183289 92.107352 2 O -19.123840 29.035847 3 O -5.332375 13.115954 4 O -3.695461 12.152399 5 O -3.688448 12.149121 6 O -3.687902 12.141299 7 O -0.902191 2.822164 8 O -0.534313 1.369062 9 O -0.406626 0.952043 10 O -0.344462 2.295505 11 O -0.301437 1.841609 12 O -0.272521 2.043574 13 V -0.084870 1.406176 14 V 0.005089 1.325253 15 V 0.033418 0.717662 16 V 0.142911 1.205719 17 V 0.143560 0.826715 18 V 0.212844 1.811165 19 V 0.232083 1.490730 20 V 0.345119 2.208914 21 V 0.532911 1.545075 22 V 0.596082 1.979288 23 V 0.636658 1.537362 24 V 0.639020 1.517445 25 V 0.810653 2.341098 26 V 0.962527 2.611064 27 V 1.013554 3.340295 28 V 1.014232 3.301419 29 V 1.090276 3.653713 30 V 1.141739 2.794827 31 V 1.225712 2.148944 32 V 1.838629 2.800926 33 V 1.846013 2.815059 34 V 1.883972 2.828273 35 V 1.992107 3.068106 36 V 2.066516 2.965999 37 V 2.087718 2.939926 38 V 2.166729 3.081678 39 V 2.187413 3.216719 40 V 2.512143 4.356417 41 V 2.711748 4.347838 42 V 2.748294 3.940703 43 V 2.974302 7.821417 44 V 3.595977 9.773447 Total kinetic energy from orbitals= 3.640518614737D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: h2sio Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.30081 2 Si 1 S Cor( 2S) 1.99932 -6.12139 3 Si 1 S Val( 3S) 0.97464 -0.28823 4 Si 1 S Ryd( 4S) 0.00154 0.28856 5 Si 1 S Ryd( 5S) 0.00002 2.81206 6 Si 1 px Cor( 2p) 1.99979 -3.68278 7 Si 1 px Val( 3p) 0.66718 0.04894 8 Si 1 px Ryd( 4p) 0.01339 0.23809 9 Si 1 py Cor( 2p) 1.99987 -3.67926 10 Si 1 py Val( 3p) 0.42450 0.02861 11 Si 1 py Ryd( 4p) 0.00292 0.27253 12 Si 1 pz Cor( 2p) 1.99958 -3.69334 13 Si 1 pz Val( 3p) 0.47089 -0.11570 14 Si 1 pz Ryd( 4p) 0.00609 0.21311 15 Si 1 dxy Ryd( 3d) 0.02425 1.03074 16 Si 1 dxz Ryd( 3d) 0.00000 0.60447 17 Si 1 dyz Ryd( 3d) 0.00691 0.73732 18 Si 1 dx2y2 Ryd( 3d) 0.00668 1.08759 19 Si 1 dz2 Ryd( 3d) 0.00142 0.81571 20 O 2 S Cor( 1S) 1.99996 -18.92607 21 O 2 S Val( 2S) 1.87338 -0.96770 22 O 2 S Ryd( 3S) 0.00151 1.32241 23 O 2 S Ryd( 4S) 0.00000 3.54631 24 O 2 px Val( 2p) 1.87596 -0.24947 25 O 2 px Ryd( 3p) 0.00167 1.04630 26 O 2 py Val( 2p) 1.68873 -0.30782 27 O 2 py Ryd( 3p) 0.00018 1.02108 28 O 2 pz Val( 2p) 1.51394 -0.23946 29 O 2 pz Ryd( 3p) 0.00000 0.95728 30 O 2 dxy Ryd( 3d) 0.00307 1.95085 31 O 2 dxz Ryd( 3d) 0.00000 1.84063 32 O 2 dyz Ryd( 3d) 0.00259 1.92927 33 O 2 dx2y2 Ryd( 3d) 0.00253 2.23153 34 O 2 dz2 Ryd( 3d) 0.00069 1.96387 35 H 3 S Val( 1S) 1.21607 -0.20241 36 H 3 S Ryd( 2S) 0.00053 0.79086 37 H 3 px Ryd( 2p) 0.00151 2.40877 38 H 3 py Ryd( 2p) 0.00025 2.18837 39 H 3 pz Ryd( 2p) 0.00000 2.02195 40 H 4 S Val( 1S) 1.21614 -0.20212 41 H 4 S Ryd( 2S) 0.00053 0.79113 42 H 4 px Ryd( 2p) 0.00152 2.41149 43 H 4 py Ryd( 2p) 0.00024 2.18662 44 H 4 pz Ryd( 2p) 0.00000 2.02231 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.40102 9.99855 2.53722 0.06321 12.59898 O 2 -0.96422 1.99996 6.95202 0.01224 8.96422 H 3 -0.21836 0.00000 1.21607 0.00230 1.21836 H 4 -0.21844 0.00000 1.21614 0.00230 1.21844 ======================================================================= * Total * 0.00000 11.99851 11.92145 0.08004 24.00000 Natural Population -------------------------------------------------------- Core 11.99851 ( 99.9876% of 12) Valence 11.92145 ( 99.3454% of 12) Natural Minimal Basis 23.91996 ( 99.6665% of 24) Natural Rydberg Basis 0.08004 ( 0.3335% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.97)3p( 1.56)3d( 0.04)4p( 0.02) O 2 [core]2S( 1.87)2p( 5.08)3d( 0.01) H 3 1S( 1.22) H 4 1S( 1.22) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.65142 0.34858 6 5 0 1 2 1 0.05 2(2) 1.90 23.65142 0.34858 6 5 0 1 2 1 0.05 3(1) 1.80 23.78943 0.21057 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99851 ( 99.988% of 12) Valence Lewis 11.79092 ( 98.258% of 12) ================== ============================ Total Lewis 23.78943 ( 99.123% of 24) ----------------------------------------------------- Valence non-Lewis 0.16981 ( 0.708% of 24) Rydberg non-Lewis 0.04075 ( 0.170% of 24) ================== ============================ Total non-Lewis 0.21057 ( 0.877% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99999) BD ( 1)Si 1 - O 2 ( 24.18%) 0.4917*Si 1 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.1122 0.0000 -0.0001 0.1194 0.0000 0.0000 ( 75.82%) 0.8708* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0001 0.0000 0.0000 -0.0413 0.0000 0.0000 2. (1.98746) BD ( 2)Si 1 - O 2 ( 20.99%) 0.4582*Si 1 s( 35.33%)p 1.79( 63.37%)d 0.04( 1.30%) 0.0000 -0.0001 -0.5928 0.0430 0.0039 0.0000 0.0021 0.0003 0.0000 -0.7939 0.0591 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.1113 0.0255 ( 79.01%) 0.8888* O 2 s( 28.14%)p 2.55( 71.67%)d 0.01( 0.20%) 0.0000 -0.5297 0.0272 0.0000 0.0024 0.0000 0.8466 -0.0018 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0393 0.0203 3. (1.96708) BD ( 1)Si 1 - H 3 ( 39.50%) 0.6285*Si 1 s( 32.36%)p 2.05( 66.41%)d 0.04( 1.24%) 0.0000 0.0000 0.5686 0.0152 0.0012 0.0000 -0.6965 0.0614 0.0000 -0.4178 0.0257 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 0.0461 -0.0197 ( 60.50%) 0.7778* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0306 0.0143 0.0000 4. (1.96721) BD ( 1)Si 1 - H 4 ( 39.49%) 0.6284*Si 1 s( 32.38%)p 2.05( 66.38%)d 0.04( 1.24%) 0.0000 0.0000 0.5688 0.0154 0.0012 0.0000 0.6984 -0.0615 0.0000 -0.4143 0.0251 0.0000 0.0000 0.0000 -0.0990 0.0000 0.0000 0.0469 -0.0198 ( 60.51%) 0.7779* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0307 0.0141 0.0000 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99932) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99979) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99987) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99958) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99996) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99026) LP ( 1) O 2 s( 71.91%)p 0.39( 28.08%)d 0.00( 0.00%) -0.0001 0.8479 0.0133 0.0000 -0.0018 0.0000 0.5299 0.0081 0.0000 0.0000 0.0001 0.0000 0.0000 0.0044 0.0044 12. (1.87892) LP ( 2) O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0028 -0.0001 0.0000 0.9992 -0.0034 -0.0011 0.0000 0.0000 0.0000 -0.0395 0.0000 0.0000 -0.0001 0.0000 13. (0.03508) RY*( 1)Si 1 s( 0.00%)p 1.00( 40.28%)d 1.48( 59.71%) 0.0000 0.0000 -0.0002 0.0023 0.0004 0.0000 -0.1639 -0.6132 0.0000 -0.0007 -0.0017 0.0000 0.0000 0.0000 -0.7727 0.0000 0.0000 0.0020 0.0003 14. (0.00216) RY*( 2)Si 1 s( 35.63%)p 1.59( 56.63%)d 0.22( 7.73%) 0.0000 0.0000 0.0046 0.5938 -0.0612 0.0000 -0.0001 0.0008 0.0000 0.1046 0.7453 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.1935 -0.1998 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 42.41%)d 1.36( 57.59%) 16. (0.00003) RY*( 4)Si 1 s( 0.48%)p 3.89( 1.87%)d99.99( 97.65%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 59.01%)d 0.69( 40.99%) 18. (0.00000) RY*( 6)Si 1 s( 99.50%)p 0.00( 0.16%)d 0.00( 0.34%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 21. (0.00000) RY*( 9)Si 1 s( 18.26%)p 0.03( 0.62%)d 4.44( 81.12%) 22. (0.00000) RY*(10)Si 1 s( 46.07%)p 0.92( 42.60%)d 0.25( 11.33%) 23. (0.00178) RY*( 1) O 2 s( 0.00%)p 1.00( 92.52%)d 0.08( 7.48%) 0.0000 0.0000 0.0030 0.0009 -0.0141 -0.9618 0.0000 0.0014 0.0000 0.0000 -0.2734 0.0000 0.0000 -0.0017 -0.0007 24. (0.00005) RY*( 2) O 2 s( 10.82%)p 7.89( 85.39%)d 0.35( 3.79%) 25. (0.00001) RY*( 3) O 2 s( 89.13%)p 0.11( 10.22%)d 0.01( 0.65%) 26. (0.00002) RY*( 4) O 2 s( 0.21%)p19.43( 4.08%)d99.99( 95.71%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 7.63%)d12.10( 92.37%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 31. (0.00000) RY*( 9) O 2 s( 99.79%)p 0.00( 0.09%)d 0.00( 0.12%) 32. (0.00000) RY*(10) O 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 33. (0.00065) RY*( 1) H 3 s( 79.88%)p 0.25( 20.12%) 0.0106 0.8937 -0.4472 0.0343 0.0000 34. (0.00013) RY*( 2) H 3 s( 18.77%)p 4.33( 81.23%) -0.0310 0.4321 0.8783 0.2020 0.0000 35. (0.00001) RY*( 3) H 3 s( 1.46%)p67.47( 98.54%) 36. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00065) RY*( 1) H 4 s( 79.89%)p 0.25( 20.11%) 0.0105 0.8938 0.4465 0.0414 0.0000 38. (0.00013) RY*( 2) H 4 s( 18.73%)p 4.34( 81.27%) -0.0310 0.4317 -0.8811 0.1904 0.0000 39. (0.00001) RY*( 3) H 4 s( 1.48%)p66.35( 98.52%) 40. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00039) BD*( 1)Si 1 - O 2 ( 75.82%) 0.8708*Si 1 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.1122 0.0000 -0.0001 0.1194 0.0000 0.0000 ( 24.18%) -0.4917* O 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0001 0.0000 0.0000 -0.0413 0.0000 0.0000 42. (0.03091) BD*( 2)Si 1 - O 2 ( 79.01%) 0.8888*Si 1 s( 35.33%)p 1.79( 63.37%)d 0.04( 1.30%) 0.0000 -0.0001 -0.5928 0.0430 0.0039 0.0000 0.0021 0.0003 0.0000 -0.7939 0.0591 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.1113 0.0255 ( 20.99%) -0.4582* O 2 s( 28.14%)p 2.55( 71.67%)d 0.01( 0.20%) 0.0000 -0.5297 0.0272 0.0000 0.0024 0.0000 0.8466 -0.0018 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0393 0.0203 43. (0.06939) BD*( 1)Si 1 - H 3 ( 60.50%) 0.7778*Si 1 s( 32.36%)p 2.05( 66.41%)d 0.04( 1.24%) 0.0000 0.0000 0.5686 0.0152 0.0012 0.0000 -0.6965 0.0614 0.0000 -0.4178 0.0257 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 0.0461 -0.0197 ( 39.50%) -0.6285* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0306 0.0143 0.0000 44. (0.06913) BD*( 1)Si 1 - H 4 ( 60.51%) 0.7779*Si 1 s( 32.38%)p 2.05( 66.38%)d 0.04( 1.24%) 0.0000 0.0000 0.5688 0.0154 0.0012 0.0000 0.6984 -0.0615 0.0000 -0.4143 0.0251 0.0000 0.0000 0.0000 -0.0990 0.0000 0.0000 0.0469 -0.0198 ( 39.49%) -0.6284* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0307 0.0141 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - O 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1)Si 1 - H 3 90.0 210.2 90.0 211.7 1.5 -- -- -- 4. BD ( 1)Si 1 - H 4 90.0 330.1 90.0 328.6 1.5 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 90.2 -- -- -- -- 12. LP ( 2) O 2 -- -- 90.0 359.9 -- -- -- -- 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 2. BD ( 2)Si 1 - O 2 / 43. BD*( 1)Si 1 - H 3 1.80 0.97 0.038 2. BD ( 2)Si 1 - O 2 / 44. BD*( 1)Si 1 - H 4 1.82 0.97 0.038 3. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.55 1.18 0.023 3. BD ( 1)Si 1 - H 3 / 23. RY*( 1) O 2 0.86 1.62 0.033 3. BD ( 1)Si 1 - H 3 / 42. BD*( 2)Si 1 - O 2 8.55 0.71 0.069 3. BD ( 1)Si 1 - H 3 / 44. BD*( 1)Si 1 - H 4 6.46 0.71 0.061 4. BD ( 1)Si 1 - H 4 / 13. RY*( 1)Si 1 0.56 1.18 0.023 4. BD ( 1)Si 1 - H 4 / 23. RY*( 1) O 2 0.86 1.62 0.033 4. BD ( 1)Si 1 - H 4 / 42. BD*( 2)Si 1 - O 2 8.46 0.71 0.069 4. BD ( 1)Si 1 - H 4 / 43. BD*( 1)Si 1 - H 3 6.43 0.71 0.061 6. CR ( 2)Si 1 / 42. BD*( 2)Si 1 - O 2 2.99 6.35 0.124 9. CR ( 5)Si 1 / 41. BD*( 1)Si 1 - O 2 0.87 3.64 0.050 10. CR ( 1) O 2 / 14. RY*( 2)Si 1 0.66 19.32 0.101 11. LP ( 1) O 2 / 14. RY*( 2)Si 1 1.43 1.14 0.036 12. LP ( 2) O 2 / 13. RY*( 1)Si 1 7.60 0.95 0.077 12. LP ( 2) O 2 / 20. RY*( 8)Si 1 1.81 0.77 0.034 12. LP ( 2) O 2 / 43. BD*( 1)Si 1 - H 3 10.35 0.48 0.064 12. LP ( 2) O 2 / 44. BD*( 1)Si 1 - H 4 10.34 0.48 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - O 2 1.99999 -0.30277 2. BD ( 2)Si 1 - O 2 1.98746 -0.74081 44(g),43(g) 3. BD ( 1)Si 1 - H 3 1.96708 -0.48019 42(g),44(g),23(v),13(g) 4. BD ( 1)Si 1 - H 4 1.96721 -0.47991 42(g),43(g),23(v),13(g) 5. CR ( 1)Si 1 2.00000 -65.30081 6. CR ( 2)Si 1 1.99932 -6.12134 42(g) 7. CR ( 3)Si 1 1.99979 -3.68278 8. CR ( 4)Si 1 1.99987 -3.67926 9. CR ( 5)Si 1 1.99958 -3.69334 41(g) 10. CR ( 1) O 2 1.99996 -18.92632 14(v) 11. LP ( 1) O 2 1.99026 -0.74878 14(v) 12. LP ( 2) O 2 1.87892 -0.25038 43(v),44(v),13(v),20(v) 13. RY*( 1)Si 1 0.03508 0.69858 14. RY*( 2)Si 1 0.00216 0.39121 15. RY*( 3)Si 1 0.00004 0.52123 16. RY*( 4)Si 1 0.00003 0.93281 17. RY*( 5)Si 1 0.00000 0.42459 18. RY*( 6)Si 1 0.00000 2.75860 19. RY*( 7)Si 1 0.00000 0.60447 20. RY*( 8)Si 1 0.00000 0.51814 21. RY*( 9)Si 1 0.00000 0.78692 22. RY*( 10)Si 1 0.00000 0.32984 23. RY*( 1) O 2 0.00178 1.13542 24. RY*( 2) O 2 0.00005 1.06959 25. RY*( 3) O 2 0.00001 1.31196 26. RY*( 4) O 2 0.00002 2.27900 27. RY*( 5) O 2 0.00000 0.95728 28. RY*( 6) O 2 0.00000 1.86265 29. RY*( 7) O 2 0.00000 1.84063 30. RY*( 8) O 2 0.00000 1.93044 31. RY*( 9) O 2 0.00000 3.55839 32. RY*( 10) O 2 0.00000 1.86714 33. RY*( 1) H 3 0.00065 1.13256 34. RY*( 2) H 3 0.00013 2.14205 35. RY*( 3) H 3 0.00001 2.11104 36. RY*( 4) H 3 0.00000 2.02195 37. RY*( 1) H 4 0.00065 1.13153 38. RY*( 2) H 4 0.00013 2.14140 39. RY*( 3) H 4 0.00001 2.11399 40. RY*( 4) H 4 0.00000 2.02231 41. BD*( 1)Si 1 - O 2 0.00039 -0.04896 42. BD*( 2)Si 1 - O 2 0.03091 0.22768 43. BD*( 1)Si 1 - H 3 0.06939 0.23223 44. BD*( 1)Si 1 - H 4 0.06913 0.23220 ------------------------------- Total Lewis 23.78943 ( 99.1226%) Valence non-Lewis 0.16981 ( 0.7076%) Rydberg non-Lewis 0.04075 ( 0.1698%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.040844124 0.071685024 0.000000000 2 8 -0.032589289 -0.057171523 0.000000000 3 1 -0.003415438 -0.007540648 0.000000000 4 1 -0.004839396 -0.006972853 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071685024 RMS 0.030656969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807225 RMS 0.025686957 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49258 R2 0.00000 0.18253 R3 0.00000 0.00000 0.18253 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00501 ITU= 0 Eigenvalues --- 0.00501 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.49258 RFO step: Lambda=-1.02721910D-02 EMin= 5.01164217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04089979 RMS(Int)= 0.00106867 Iteration 2 RMS(Cart)= 0.00116145 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04321 -0.06581 0.00000 -0.13087 -0.13087 2.91235 R2 2.77790 0.00484 0.00000 0.02508 0.02508 2.80298 R3 2.77790 0.00484 0.00000 0.02510 0.02510 2.80300 A1 2.09836 0.00599 0.00000 0.03515 0.03515 2.13351 A2 2.09241 0.00669 0.00000 0.03930 0.03930 2.13172 A3 2.09241 -0.01268 0.00000 -0.07446 -0.07446 2.01796 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065807 0.000450 NO RMS Force 0.025687 0.000300 NO Maximum Displacement 0.073221 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-5.273282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.814999 -1.277757 1.888551 2 8 0 1.584677 0.057433 1.888551 3 1 0 1.506719 -2.589864 1.888551 4 1 0 -0.667213 -1.334100 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.541148 0.000000 3 H 1.483273 2.648444 0.000000 4 H 1.483283 2.647144 2.510562 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000059 -0.447868 0.000000 2 8 0 -0.000059 1.093280 0.000000 3 1 0 -1.254628 -1.239168 0.000000 4 1 0 1.255933 -1.236925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1184049 18.2528844 16.3745207 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 51.8547647418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000270 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899570722 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0047 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 0.007814127 0.013777447 0.000000000 2 8 -0.004302959 -0.007614259 0.000000000 3 1 -0.002893026 -0.002387034 0.000000000 4 1 -0.000618142 -0.003776154 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013777447 RMS 0.005447323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745673 RMS 0.004626169 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.37D-03 DEPred=-5.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.9029D-01 Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46855 R2 0.00156 0.18243 R3 0.00155 -0.00010 0.18243 A1 0.01824 -0.00129 -0.00129 0.15767 A2 0.01916 -0.00135 -0.00135 -0.00255 0.15721 A3 -0.03740 0.00264 0.00264 0.00489 0.00534 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14977 D1 0.00000 0.00501 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.13777 0.16000 0.18253 0.18285 Eigenvalues --- 0.47491 RFO step: Lambda=-2.49723543D-04 EMin= 5.01164217D-03 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.02492169 RMS(Int)= 0.00039939 Iteration 2 RMS(Cart)= 0.00038607 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.99D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91235 -0.00875 -0.02500 0.00464 -0.02036 2.89199 R2 2.80298 0.00076 0.00479 -0.00133 0.00346 2.80644 R3 2.80300 0.00076 0.00480 -0.00135 0.00345 2.80645 A1 2.13351 0.00336 0.00672 0.01570 0.02242 2.15593 A2 2.13172 0.00358 0.00751 0.01623 0.02374 2.15546 A3 2.01796 -0.00693 -0.01422 -0.03193 -0.04616 1.97180 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008746 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.039251 0.001800 NO RMS Displacement 0.025090 0.001200 NO Predicted change in Energy=-3.873356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.823564 -1.262407 1.888551 2 8 0 1.588424 0.063127 1.888551 3 1 0 1.485948 -2.591609 1.888551 4 1 0 -0.658754 -1.353399 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.530376 0.000000 3 H 1.485104 2.656714 0.000000 4 H 1.485108 2.656380 2.476471 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000016 -0.441796 0.000000 2 8 0 -0.000016 1.088579 0.000000 3 1 0 -1.238056 -1.262034 0.000000 4 1 0 1.238415 -1.261451 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.5292413 18.3862512 16.5279475 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.1055238370 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899970181 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000344834 0.000660017 0.000000000 2 8 0.000929236 0.001570956 0.000000000 3 1 -0.000959594 -0.000919826 0.000000000 4 1 -0.000314475 -0.001311146 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570956 RMS 0.000789030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393460 RMS 0.001322187 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-04 DEPred=-3.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.2457D-01 1.8087D-01 Trust test= 1.03D+00 RLast= 6.03D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.61284 R2 -0.00110 0.18234 R3 -0.00114 -0.00019 0.18234 A1 0.01395 -0.00202 -0.00202 0.15226 A2 0.01367 -0.00210 -0.00209 -0.00813 0.15146 A3 -0.02762 0.00412 0.00411 0.01587 0.01667 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.12746 D1 0.00000 0.00501 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.10825 0.16000 0.18253 0.18280 Eigenvalues --- 0.61512 RFO step: Lambda=-4.82764508D-05 EMin= 5.01164217D-03 Quartic linear search produced a step of 0.23999. Iteration 1 RMS(Cart)= 0.01256221 RMS(Int)= 0.00008257 Iteration 2 RMS(Cart)= 0.00008209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.15D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89199 0.00183 -0.00489 0.00649 0.00161 2.89360 R2 2.80644 0.00040 0.00083 0.00204 0.00287 2.80931 R3 2.80645 0.00039 0.00083 0.00204 0.00286 2.80931 A1 2.15593 0.00117 0.00538 0.00483 0.01021 2.16614 A2 2.15546 0.00123 0.00570 0.00502 0.01072 2.16617 A3 1.97180 -0.00239 -0.01108 -0.00985 -0.02093 1.95088 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.018748 0.001800 NO RMS Displacement 0.012594 0.001200 NO Predicted change in Energy=-4.088612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.826810 -1.256581 1.888551 2 8 0 1.592313 0.069563 1.888551 3 1 0 1.476035 -2.593949 1.888551 4 1 0 -0.655976 -1.363320 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.531226 0.000000 3 H 1.486623 2.666049 0.000000 4 H 1.486623 2.666075 2.461691 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.440933 0.000000 2 8 0 0.000001 1.090293 0.000000 3 1 0 -1.230860 -1.274617 0.000000 4 1 0 1.230831 -1.274663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4988575 18.3185846 16.4930204 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0637458188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900013559 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000210758 -0.000369695 0.000000000 2 8 0.000268105 0.000467531 0.000000000 3 1 -0.000106438 -0.000004837 0.000000000 4 1 0.000049090 -0.000092999 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467531 RMS 0.000202890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538946 RMS 0.000221558 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-05 DEPred=-4.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.2457D-01 7.7996D-02 Trust test= 1.06D+00 RLast= 2.60D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53951 R2 0.00034 0.18282 R3 0.00032 0.00030 0.18283 A1 0.00667 -0.00140 -0.00139 0.15123 A2 0.00663 -0.00143 -0.00142 -0.00909 0.15059 A3 -0.01330 0.00283 0.00281 0.01786 0.01850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.12364 D1 0.00000 0.00501 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.10453 0.16000 0.18253 0.18343 Eigenvalues --- 0.54012 RFO step: Lambda=-4.17466349D-07 EMin= 5.01164217D-03 Quartic linear search produced a step of 0.08518. Iteration 1 RMS(Cart)= 0.00115286 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89360 0.00054 0.00014 0.00080 0.00094 2.89454 R2 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R3 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 A1 2.16614 0.00009 0.00087 -0.00007 0.00080 2.16694 A2 2.16617 0.00009 0.00091 -0.00013 0.00078 2.16696 A3 1.95088 -0.00018 -0.00178 0.00019 -0.00159 1.94929 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.791045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.826980 -1.256293 1.888551 2 8 0 1.592725 0.070286 1.888551 3 1 0 1.475094 -2.594085 1.888551 4 1 0 -0.655617 -1.364196 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.531724 0.000000 3 H 1.486519 2.666967 0.000000 4 H 1.486519 2.666980 2.460195 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 8 0 0.000001 1.090701 0.000000 3 1 0 -1.230105 -1.275636 0.000000 4 1 0 1.230090 -1.275659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012552 0.000019203 0.000000000 2 8 -0.000012185 -0.000019541 0.000000000 3 1 -0.000001765 0.000000709 0.000000000 4 1 0.000001398 -0.000000371 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000009409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023016 RMS 0.000008785 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.69D-07 DEPred=-4.79D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.18D-03 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55356 R2 0.00186 0.18282 R3 0.00182 0.00029 0.18282 A1 0.00817 -0.00134 -0.00133 0.15050 A2 0.00952 -0.00146 -0.00145 -0.00961 0.15026 A3 -0.01769 0.00280 0.00279 0.01911 0.01935 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.12154 D1 0.00000 0.00501 ITU= 0 1 1 1 0 Eigenvalues --- 0.00501 0.10098 0.15999 0.18253 0.18339 Eigenvalues --- 0.55462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98236 0.01764 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.58D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 A1 2.16694 0.00000 -0.00001 0.00003 0.00002 2.16696 A2 2.16696 0.00000 -0.00001 0.00002 0.00000 2.16696 A3 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-5.357777D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4865 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1576 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.686 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.826980 -1.256293 1.888551 2 8 0 1.592725 0.070286 1.888551 3 1 0 1.475094 -2.594085 1.888551 4 1 0 -0.655617 -1.364196 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.531724 0.000000 3 H 1.486519 2.666967 0.000000 4 H 1.486519 2.666980 2.460195 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 8 0 0.000001 1.090701 0.000000 3 1 0 -1.230105 -1.275636 0.000000 4 1 0 1.230090 -1.275659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00513 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 20 2 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 21 2S -0.00015 0.02608 0.00090 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 23 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 25 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 27 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 29 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 30 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 31 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 35 3 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 36 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 37 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 38 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 40 4 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 41 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 42 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 43 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 44 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 2 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 3 2PX -0.00003 0.00000 0.00000 -0.17353 0.00000 4 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.20316 0.55485 0.00000 -0.23319 7 3PX 0.00000 0.00000 0.00000 0.41168 0.00000 8 3PY 0.03379 0.13298 -0.19009 0.00000 -0.36905 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 11 4PX 0.00000 0.00000 0.00000 0.07558 0.00000 12 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 15 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 16 5ZZ 0.00059 -0.03303 -0.03310 0.00000 0.02272 17 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 21 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 22 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 23 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 26 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 27 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 30 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 31 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 32 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 36 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 37 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 38 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 41 2S 0.00051 0.00688 0.13316 0.23786 0.10299 42 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 43 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 2 2S 0.00000 0.00000 0.00000 -0.16531 0.06630 3 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 5 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.36536 -0.18020 7 3PX 0.00000 0.00783 0.00000 0.00001 0.00001 8 3PY 0.00000 0.00000 0.00000 -0.00782 0.33246 9 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.15863 -0.85162 11 4PX 0.00000 0.15725 0.00000 0.00001 0.00002 12 4PY 0.00000 0.00000 0.00000 0.44408 1.32498 13 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00541 0.15885 15 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 16 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06581 17 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 20 2 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 21 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 22 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 24 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 26 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 28 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 30 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 31 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 32 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 35 3 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 36 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 37 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 38 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 39 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 40 4 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13124 41 2S 0.00000 -0.26755 0.00000 -0.55193 0.98738 42 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 43 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 44 3PZ 0.00310 0.00000 0.01510 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 Si 1S 0.00000 -0.05787 0.00000 0.00000 0.03545 2 2S 0.00000 0.05706 0.00000 0.00000 -0.04340 3 2PX -0.06166 0.00000 -0.29969 0.00000 0.00000 4 2PY 0.00000 -0.12795 0.00000 0.00000 -0.24145 5 2PZ 0.00000 0.00000 0.00000 -0.28168 0.00000 6 3S -0.00006 -1.62156 0.00000 0.00000 0.97043 7 3PX 0.17043 -0.00001 1.33181 0.00000 0.00000 8 3PY 0.00002 0.61411 0.00000 0.00000 1.17524 9 3PZ 0.00000 0.00000 0.00000 1.25997 0.00000 10 4S 0.00006 1.97314 0.00000 0.00000 -0.91068 11 4PX 1.66024 -0.00007 -0.69139 0.00000 -0.00001 12 4PY -0.00006 -0.52328 -0.00001 0.00000 -0.93482 13 4PZ 0.00000 0.00000 0.00000 -1.24330 0.00000 14 5XX 0.00000 0.02681 0.00000 0.00000 0.17398 15 5YY 0.00000 0.07583 0.00000 0.00000 -0.43293 16 5ZZ 0.00000 0.09577 0.00000 0.00000 0.14810 17 5XY 0.08556 0.00000 -0.01930 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02325 0.00000 20 2 O 1S 0.00000 0.01930 0.00000 0.00000 0.00211 21 2S 0.00000 0.00284 0.00000 0.00000 -0.06450 22 2PX -0.28839 0.00001 -0.12450 0.00000 0.00000 23 2PY 0.00000 -0.05403 0.00000 0.00000 0.32146 24 2PZ 0.00000 0.00000 0.00000 -0.03526 0.00000 25 3S 0.00001 -0.32982 0.00001 0.00000 0.20483 26 3PX -0.36499 0.00001 -0.07979 0.00000 0.00000 27 3PY 0.00000 0.09331 0.00000 0.00000 0.27874 28 3PZ 0.00000 0.00000 0.00000 0.01047 0.00000 29 4XX 0.00000 0.02287 0.00000 0.00000 -0.02555 30 4YY 0.00000 -0.00604 0.00000 0.00000 0.01343 31 4ZZ 0.00000 0.02577 0.00000 0.00000 -0.02848 32 4XY 0.00585 0.00000 -0.01833 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.02052 0.00000 35 3 H 1S 0.12026 -0.03136 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0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00047 -0.00050 0.00000 0.00000 0.00000 36 2S -0.01107 -0.00521 0.00000 -0.00002 -0.00016 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 4 H 1S -0.00047 -0.00050 0.00000 0.00000 0.00000 41 2S -0.01106 -0.00521 0.00000 -0.00002 -0.00016 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00016 32 4XY 0.00000 0.00191 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00194 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.20968 36 2S -0.00001 -0.00015 0.00000 0.00000 0.15545 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 41 2S -0.00001 -0.00015 0.00000 0.00000 -0.00407 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.31310 37 3PX 0.00000 0.00038 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00002 40 4 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 41 2S -0.03492 -0.00001 0.00000 0.00000 0.15545 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.31310 42 3PX 0.00000 0.00038 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07786 7 3PX 0.67529 8 3PY 0.62580 9 3PZ 0.35750 10 4S 0.18388 11 4PX 0.12212 12 4PY 0.01199 13 4PZ 0.16738 14 5XX -0.00297 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 O 1S 1.99286 21 2S 0.93149 22 2PX 1.02910 23 2PY 0.95785 24 2PZ 0.83105 25 3S 0.95745 26 3PX 0.69935 27 3PY 0.47217 28 3PZ 0.61564 29 4XX -0.00992 30 4YY 0.01778 31 4ZZ -0.00536 32 4XY 0.00567 33 4XZ 0.00000 34 4YZ 0.00673 35 3 H 1S 0.50498 36 2S 0.57894 37 3PX 0.00384 38 3PY 0.00177 39 3PZ 0.00027 40 4 H 1S 0.50498 41 2S 0.57894 42 3PX 0.00384 43 3PY 0.00177 44 3PZ 0.00027 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.587190 0.316990 0.316988 2 O 0.587190 7.951271 -0.018304 -0.018303 3 H 0.316990 -0.018304 0.834242 -0.043132 4 H 0.316988 -0.018303 -0.043132 0.834243 Mulliken charges: 1 1 Si 0.681448 2 O -0.501855 3 H -0.089796 4 H -0.089796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 2 O -0.501855 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228832D+01 E-N=-9.737340547588D+02 KE= 3.642252400759D+02 Symmetry A' KE= 3.361721986586D+02 Symmetry A" KE= 2.805304141733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252400759D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: h2sio Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24821 2 Si 1 S Cor( 2S) 1.99940 -6.15230 3 Si 1 S Val( 3S) 0.93767 -0.27610 4 Si 1 S Ryd( 4S) 0.00212 0.33589 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99986 -3.67666 7 Si 1 px Val( 3p) 0.66281 0.03875 8 Si 1 px Ryd( 4p) 0.01011 0.23750 9 Si 1 py Cor( 2p) 1.99977 -3.67044 10 Si 1 py Val( 3p) 0.42688 0.06117 11 Si 1 py Ryd( 4p) 0.00339 0.28393 12 Si 1 pz Cor( 2p) 1.99956 -3.68670 13 Si 1 pz Val( 3p) 0.43861 -0.10672 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02664 1.08803 16 Si 1 dxz Ryd( 3d) 0.00000 0.60424 17 Si 1 dyz Ryd( 3d) 0.00867 0.76939 18 Si 1 dx2y2 Ryd( 3d) 0.00637 1.10472 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83063 20 O 2 S Cor( 1S) 1.99995 -18.90106 21 O 2 S Val( 2S) 1.85224 -0.99035 22 O 2 S Ryd( 3S) 0.00182 1.35669 23 O 2 S Ryd( 4S) 0.00000 3.55206 24 O 2 px Val( 2p) 1.85446 -0.25927 25 O 2 px Ryd( 3p) 0.00192 1.04120 26 O 2 py Val( 2p) 1.73351 -0.33607 27 O 2 py Ryd( 3p) 0.00018 1.01004 28 O 2 pz Val( 2p) 1.54552 -0.25168 29 O 2 pz Ryd( 3p) 0.00000 0.95420 30 O 2 dxy Ryd( 3d) 0.00401 1.97472 31 O 2 dxz Ryd( 3d) 0.00000 1.82965 32 O 2 dyz Ryd( 3d) 0.00333 1.95148 33 O 2 dx2y2 Ryd( 3d) 0.00319 2.24425 34 O 2 dz2 Ryd( 3d) 0.00090 1.96115 35 H 3 S Val( 1S) 1.23339 -0.19976 36 H 3 S Ryd( 2S) 0.00054 0.79835 37 H 3 px Ryd( 2p) 0.00135 2.38202 38 H 3 py Ryd( 2p) 0.00039 2.21609 39 H 3 pz Ryd( 2p) 0.00000 2.02685 40 H 4 S Val( 1S) 1.23338 -0.19976 41 H 4 S Ryd( 2S) 0.00054 0.79835 42 H 4 px Ryd( 2p) 0.00135 2.38202 43 H 4 py Ryd( 2p) 0.00039 2.21610 44 H 4 pz Ryd( 2p) 0.00000 2.02685 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47236 9.99859 2.46597 0.06307 12.52764 O 2 -1.00104 1.99995 6.98573 0.01535 9.00104 H 3 -0.23566 0.00000 1.23339 0.00228 1.23566 H 4 -0.23566 0.00000 1.23338 0.00228 1.23566 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) O 2 [core]2S( 1.85)2p( 5.13)3d( 0.01) H 3 1S( 1.23) H 4 1S( 1.23) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Si 1 - O 2 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 2. (1.98987) BD ( 2)Si 1 - O 2 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 80.36%) 0.8964* O 2 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 3. (1.96766) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 4. (1.96766) BD ( 1)Si 1 - H 4 ( 38.82%) 0.6230*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 2 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 18. (0.00000) RY*( 6)Si 1 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 22. (0.00000) RY*(10)Si 1 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 23. (0.00208) RY*( 1) O 2 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 24. (0.00008) RY*( 2) O 2 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 25. (0.00002) RY*( 3) O 2 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 26. (0.00000) RY*( 4) O 2 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 31. (0.00000) RY*( 9) O 2 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 32. (0.00000) RY*(10) O 2 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 33. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 34. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 35. (0.00000) RY*( 3) H 3 s( 1.00%)p99.28( 99.00%) 36. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00067) RY*( 1) H 4 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 38. (0.00014) RY*( 2) H 4 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 39. (0.00000) RY*( 3) H 4 s( 1.00%)p99.29( 99.00%) 40. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00040) BD*( 1)Si 1 - O 2 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 42. (0.02684) BD*( 2)Si 1 - O 2 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 19.64%) -0.4432* O 2 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 43. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 44. (0.07984) BD*( 1)Si 1 - H 4 ( 61.18%) 0.7822*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - O 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1)Si 1 - H 3 90.0 214.2 90.0 211.9 2.3 -- -- -- 4. BD ( 1)Si 1 - H 4 90.0 325.8 90.0 328.1 2.3 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 2 -- -- 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 2. BD ( 2)Si 1 - O 2 / 14. RY*( 2)Si 1 0.56 1.23 0.024 2. BD ( 2)Si 1 - O 2 / 43. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 2. BD ( 2)Si 1 - O 2 / 44. BD*( 1)Si 1 - H 4 1.57 1.07 0.037 3. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 3. BD ( 1)Si 1 - H 3 / 23. RY*( 1) O 2 1.02 1.62 0.037 3. BD ( 1)Si 1 - H 3 / 42. BD*( 2)Si 1 - O 2 7.17 0.75 0.065 3. BD ( 1)Si 1 - H 3 / 44. BD*( 1)Si 1 - H 4 6.42 0.70 0.061 4. BD ( 1)Si 1 - H 4 / 13. RY*( 1)Si 1 0.63 1.28 0.025 4. BD ( 1)Si 1 - H 4 / 23. RY*( 1) O 2 1.02 1.62 0.037 4. BD ( 1)Si 1 - H 4 / 42. BD*( 2)Si 1 - O 2 7.17 0.75 0.065 4. BD ( 1)Si 1 - H 4 / 43. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 6. CR ( 2)Si 1 / 42. BD*( 2)Si 1 - O 2 2.18 6.43 0.106 8. CR ( 4)Si 1 / 42. BD*( 2)Si 1 - O 2 0.70 3.95 0.047 9. CR ( 5)Si 1 / 41. BD*( 1)Si 1 - O 2 0.91 3.66 0.051 10. CR ( 1) O 2 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 2 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 2 / 43. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 11. LP ( 1) O 2 / 44. BD*( 1)Si 1 - H 4 0.76 0.94 0.024 12. LP ( 2) O 2 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 2 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 2 / 28. RY*( 6) O 2 0.61 2.13 0.033 12. LP ( 2) O 2 / 43. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 12. LP ( 2) O 2 / 44. BD*( 1)Si 1 - H 4 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - O 2 2.00000 -0.31945 2. BD ( 2)Si 1 - O 2 1.98987 -0.84038 43(g),44(g),14(g) 3. BD ( 1)Si 1 - H 3 1.96766 -0.46928 42(g),44(g),23(v),13(g) 4. BD ( 1)Si 1 - H 4 1.96766 -0.46928 42(g),43(g),23(v),13(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 42(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 42(g) 9. CR ( 5)Si 1 1.99956 -3.68670 41(g) 10. CR ( 1) O 2 1.99995 -18.90139 14(v) 11. LP ( 1) O 2 1.98747 -0.71521 14(v),44(v),43(v) 12. LP ( 2) O 2 1.85831 -0.26046 43(v),44(v),13(v),20(v) 28(g) 13. RY*( 1)Si 1 0.03654 0.81059 14. RY*( 2)Si 1 0.00316 0.39380 15. RY*( 3)Si 1 0.00004 0.58773 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.38334 18. RY*( 6)Si 1 0.00000 2.72214 19. RY*( 7)Si 1 0.00000 0.60424 20. RY*( 8)Si 1 0.00000 0.46222 21. RY*( 9)Si 1 0.00000 0.74721 22. RY*( 10)Si 1 0.00000 0.35753 23. RY*( 1) O 2 0.00208 1.14739 24. RY*( 2) O 2 0.00008 1.13384 25. RY*( 3) O 2 0.00002 2.27086 26. RY*( 4) O 2 0.00000 3.55832 27. RY*( 5) O 2 0.00000 0.95422 28. RY*( 6) O 2 0.00000 1.86972 29. RY*( 7) O 2 0.00000 1.82965 30. RY*( 8) O 2 0.00000 1.95301 31. RY*( 9) O 2 0.00000 1.30202 32. RY*( 10) O 2 0.00000 1.86133 33. RY*( 1) H 3 0.00067 1.18822 34. RY*( 2) H 3 0.00014 2.12181 35. RY*( 3) H 3 0.00000 2.08404 36. RY*( 4) H 3 0.00000 2.02685 37. RY*( 1) H 4 0.00067 1.18823 38. RY*( 2) H 4 0.00014 2.12181 39. RY*( 3) H 4 0.00000 2.08404 40. RY*( 4) H 4 0.00000 2.02685 41. BD*( 1)Si 1 - O 2 0.00040 -0.02990 42. BD*( 2)Si 1 - O 2 0.02684 0.27781 43. BD*( 1)Si 1 - H 3 0.07984 0.22903 44. BD*( 1)Si 1 - H 4 0.07984 0.22903 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|EV316|09 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||h2sio||0,1|Si,0.8269802413,-1.2562929773, 1.88855118|O,1.5927247187,0.0702864313,1.88855118|H,1.4750944204,-2.59 40848789,1.88855118|H,-0.6556173405,-1.3641961451,1.88855118||Version= EM64W-G09RevD.01|State=1-A'|HF=-365.900014|RMSD=2.849e-009|RMSF=9.409e -006|Dipole=-0.6754141,-1.1700778,0.|Quadrupole=-0.4012492,-1.2972164, 1.6984656,-0.7755913,0.,0.|PG=CS [SG(H2O1Si1)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 09:14:00 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\ev316\1styearlab\evs_h2sio_opt_pop.chk" ----- h2sio ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.8269802413,-1.2562929773,1.88855118 O,0,1.5927247187,0.0702864313,1.88855118 H,0,1.4750944204,-2.5940848789,1.88855118 H,0,-0.6556173405,-1.3641961451,1.88855118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4865 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.1565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1576 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.686 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.826980 -1.256293 1.888551 2 8 0 1.592725 0.070286 1.888551 3 1 0 1.475094 -2.594085 1.888551 4 1 0 -0.655617 -1.364196 1.888551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 O 1.531724 0.000000 3 H 1.486519 2.666967 0.000000 4 H 1.486519 2.666980 2.460195 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 8 0 0.000001 1.090701 0.000000 3 1 0 -1.230105 -1.275636 0.000000 4 1 0 1.230090 -1.275659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ev316\1styearlab\evs_h2sio_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 44 NOA= 12 NOB= 12 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1358728. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 3.92D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 1.47D-03 1.70D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D-12 3.50D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.12D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 22.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00513 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 20 2 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 21 2S -0.00015 0.02608 0.00090 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 23 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 25 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 27 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 29 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 30 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 31 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 35 3 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 36 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 37 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 38 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 40 4 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 41 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 42 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 43 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 44 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 2 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 3 2PX -0.00003 0.00000 0.00000 -0.17353 0.00000 4 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00037 0.20316 0.55485 0.00000 -0.23319 7 3PX 0.00000 0.00000 0.00000 0.41168 0.00000 8 3PY 0.03379 0.13298 -0.19009 0.00000 -0.36905 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 11 4PX 0.00000 0.00000 0.00000 0.07558 0.00000 12 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 15 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 16 5ZZ 0.00059 -0.03303 -0.03310 0.00000 0.02272 17 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 21 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 22 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 23 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 26 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 27 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 30 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 31 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 32 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 36 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 37 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 38 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 41 2S 0.00051 0.00688 0.13316 0.23786 0.10299 42 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 43 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 2 2S 0.00000 0.00000 0.00000 -0.16531 0.06630 3 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 5 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.36536 -0.18020 7 3PX 0.00000 0.00783 0.00000 0.00001 0.00001 8 3PY 0.00000 0.00000 0.00000 -0.00782 0.33246 9 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 1.15863 -0.85162 11 4PX 0.00000 0.15725 0.00000 0.00001 0.00002 12 4PY 0.00000 0.00000 0.00000 0.44408 1.32498 13 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00541 0.15885 15 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 16 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06581 17 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 20 2 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 21 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 22 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 24 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 26 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 28 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 30 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 31 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 32 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 35 3 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 36 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 37 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 38 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 39 3PZ 0.00310 0.00000 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0.00000 0.00000 -0.00058 31 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00046 32 4XY 0.00000 0.00146 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00123 0.00000 35 3 H 1S -0.00041 0.01405 0.00000 0.00000 0.00000 36 2S -0.00127 0.01382 0.00000 0.00000 0.00000 37 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 40 4 H 1S -0.00041 0.01405 0.00000 0.00000 0.00000 41 2S -0.00127 0.01382 0.00000 0.00000 0.00000 42 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 43 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 21 22 23 24 25 21 2S 0.52746 22 2PX 0.00000 0.73181 23 2PY 0.00000 0.00000 0.65634 24 2PZ 0.00000 0.00000 0.00000 0.57912 25 3S 0.42026 0.00000 0.00000 0.00000 0.68815 26 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 29 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 30 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 31 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 36 2S -0.00002 -0.00186 -0.00133 0.00000 0.00240 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 41 2S -0.00002 -0.00186 -0.00133 0.00000 0.00240 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.35431 27 3PY 0.00000 0.17154 28 3PZ 0.00000 0.00000 0.28012 29 4XX 0.00000 0.00000 0.00000 0.00023 30 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 31 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S -0.00047 -0.00050 0.00000 0.00000 0.00000 36 2S -0.01107 -0.00521 0.00000 -0.00002 -0.00016 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 40 4 H 1S -0.00047 -0.00050 0.00000 0.00000 0.00000 41 2S -0.01106 -0.00521 0.00000 -0.00002 -0.00016 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00016 32 4XY 0.00000 0.00191 33 4XZ 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00194 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.20968 36 2S -0.00001 -0.00015 0.00000 0.00000 0.15545 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 41 2S -0.00001 -0.00015 0.00000 0.00000 -0.00407 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.31310 37 3PX 0.00000 0.00038 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00002 40 4 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 41 2S -0.03492 -0.00001 0.00000 0.00000 0.15545 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.31310 42 3PX 0.00000 0.00038 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07786 7 3PX 0.67529 8 3PY 0.62580 9 3PZ 0.35750 10 4S 0.18388 11 4PX 0.12212 12 4PY 0.01199 13 4PZ 0.16738 14 5XX -0.00297 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13824 18 5XZ 0.00000 19 5YZ 0.03544 20 2 O 1S 1.99286 21 2S 0.93149 22 2PX 1.02910 23 2PY 0.95785 24 2PZ 0.83105 25 3S 0.95745 26 3PX 0.69935 27 3PY 0.47217 28 3PZ 0.61564 29 4XX -0.00992 30 4YY 0.01778 31 4ZZ -0.00536 32 4XY 0.00567 33 4XZ 0.00000 34 4YZ 0.00673 35 3 H 1S 0.50498 36 2S 0.57894 37 3PX 0.00384 38 3PY 0.00177 39 3PZ 0.00027 40 4 H 1S 0.50498 41 2S 0.57894 42 3PX 0.00384 43 3PY 0.00177 44 3PZ 0.00027 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.587190 0.316990 0.316988 2 O 0.587190 7.951271 -0.018304 -0.018303 3 H 0.316990 -0.018304 0.834242 -0.043132 4 H 0.316988 -0.018303 -0.043132 0.834243 Mulliken charges: 1 1 Si 0.681448 2 O -0.501855 3 H -0.089796 4 H -0.089796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 2 O -0.501855 APT charges: 1 1 Si 1.061118 2 O -0.620843 3 H -0.220137 4 H -0.220138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620843 2 O -0.620843 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228832D+01 E-N=-9.737340550553D+02 KE= 3.642252401974D+02 Symmetry A' KE= 3.361721987216D+02 Symmetry A" KE= 2.805304147586D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252401974D+02 Exact polarizability: 23.281 0.000 28.112 0.000 0.000 16.820 Approx polarizability: 29.775 0.000 52.146 0.000 0.000 22.526 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: h2sio Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24821 2 Si 1 S Cor( 2S) 1.99940 -6.15230 3 Si 1 S Val( 3S) 0.93767 -0.27610 4 Si 1 S Ryd( 4S) 0.00212 0.33589 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99986 -3.67666 7 Si 1 px Val( 3p) 0.66281 0.03875 8 Si 1 px Ryd( 4p) 0.01011 0.23750 9 Si 1 py Cor( 2p) 1.99977 -3.67044 10 Si 1 py Val( 3p) 0.42688 0.06117 11 Si 1 py Ryd( 4p) 0.00339 0.28393 12 Si 1 pz Cor( 2p) 1.99956 -3.68670 13 Si 1 pz Val( 3p) 0.43861 -0.10672 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02664 1.08803 16 Si 1 dxz Ryd( 3d) 0.00000 0.60424 17 Si 1 dyz Ryd( 3d) 0.00867 0.76939 18 Si 1 dx2y2 Ryd( 3d) 0.00637 1.10472 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83063 20 O 2 S Cor( 1S) 1.99995 -18.90106 21 O 2 S Val( 2S) 1.85224 -0.99035 22 O 2 S Ryd( 3S) 0.00182 1.35669 23 O 2 S Ryd( 4S) 0.00000 3.55206 24 O 2 px Val( 2p) 1.85446 -0.25927 25 O 2 px Ryd( 3p) 0.00192 1.04120 26 O 2 py Val( 2p) 1.73351 -0.33607 27 O 2 py Ryd( 3p) 0.00018 1.01004 28 O 2 pz Val( 2p) 1.54552 -0.25168 29 O 2 pz Ryd( 3p) 0.00000 0.95420 30 O 2 dxy Ryd( 3d) 0.00401 1.97472 31 O 2 dxz Ryd( 3d) 0.00000 1.82965 32 O 2 dyz Ryd( 3d) 0.00333 1.95148 33 O 2 dx2y2 Ryd( 3d) 0.00319 2.24425 34 O 2 dz2 Ryd( 3d) 0.00090 1.96115 35 H 3 S Val( 1S) 1.23339 -0.19976 36 H 3 S Ryd( 2S) 0.00054 0.79835 37 H 3 px Ryd( 2p) 0.00135 2.38202 38 H 3 py Ryd( 2p) 0.00039 2.21609 39 H 3 pz Ryd( 2p) 0.00000 2.02685 40 H 4 S Val( 1S) 1.23338 -0.19976 41 H 4 S Ryd( 2S) 0.00054 0.79835 42 H 4 px Ryd( 2p) 0.00135 2.38202 43 H 4 py Ryd( 2p) 0.00039 2.21610 44 H 4 pz Ryd( 2p) 0.00000 2.02685 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47236 9.99859 2.46597 0.06307 12.52764 O 2 -1.00104 1.99995 6.98573 0.01535 9.00104 H 3 -0.23566 0.00000 1.23339 0.00228 1.23566 H 4 -0.23566 0.00000 1.23338 0.00228 1.23566 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) O 2 [core]2S( 1.85)2p( 5.13)3d( 0.01) H 3 1S( 1.23) H 4 1S( 1.23) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Si 1 - O 2 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 2. (1.98987) BD ( 2)Si 1 - O 2 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 80.36%) 0.8964* O 2 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 3. (1.96766) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 4. (1.96766) BD ( 1)Si 1 - H 4 ( 38.82%) 0.6230*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99940) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 2 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 18. (0.00000) RY*( 6)Si 1 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 22. (0.00000) RY*(10)Si 1 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 23. (0.00208) RY*( 1) O 2 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 24. (0.00008) RY*( 2) O 2 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 25. (0.00002) RY*( 3) O 2 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 26. (0.00000) RY*( 4) O 2 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 27. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 29. (0.00000) RY*( 7) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 31. (0.00000) RY*( 9) O 2 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 32. (0.00000) RY*(10) O 2 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 33. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 34. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 35. (0.00000) RY*( 3) H 3 s( 1.00%)p99.28( 99.00%) 36. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00067) RY*( 1) H 4 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 38. (0.00014) RY*( 2) H 4 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 39. (0.00000) RY*( 3) H 4 s( 1.00%)p99.29( 99.00%) 40. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00040) BD*( 1)Si 1 - O 2 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 42. (0.02684) BD*( 2)Si 1 - O 2 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 ( 19.64%) -0.4432* O 2 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 43. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 44. (0.07984) BD*( 1)Si 1 - H 4 ( 61.18%) 0.7822*Si 1 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 4 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - O 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1)Si 1 - H 3 90.0 214.2 90.0 211.9 2.3 -- -- -- 4. BD ( 1)Si 1 - H 4 90.0 325.8 90.0 328.1 2.3 -- -- -- 11. LP ( 1) O 2 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 2 -- -- 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 2. BD ( 2)Si 1 - O 2 / 14. RY*( 2)Si 1 0.56 1.23 0.024 2. BD ( 2)Si 1 - O 2 / 43. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 2. BD ( 2)Si 1 - O 2 / 44. BD*( 1)Si 1 - H 4 1.57 1.07 0.037 3. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 3. BD ( 1)Si 1 - H 3 / 23. RY*( 1) O 2 1.02 1.62 0.037 3. BD ( 1)Si 1 - H 3 / 42. BD*( 2)Si 1 - O 2 7.17 0.75 0.065 3. BD ( 1)Si 1 - H 3 / 44. BD*( 1)Si 1 - H 4 6.42 0.70 0.061 4. BD ( 1)Si 1 - H 4 / 13. RY*( 1)Si 1 0.63 1.28 0.025 4. BD ( 1)Si 1 - H 4 / 23. RY*( 1) O 2 1.02 1.62 0.037 4. BD ( 1)Si 1 - H 4 / 42. BD*( 2)Si 1 - O 2 7.17 0.75 0.065 4. BD ( 1)Si 1 - H 4 / 43. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 6. CR ( 2)Si 1 / 42. BD*( 2)Si 1 - O 2 2.18 6.43 0.106 8. CR ( 4)Si 1 / 42. BD*( 2)Si 1 - O 2 0.70 3.95 0.047 9. CR ( 5)Si 1 / 41. BD*( 1)Si 1 - O 2 0.91 3.66 0.051 10. CR ( 1) O 2 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 2 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 2 / 43. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 11. LP ( 1) O 2 / 44. BD*( 1)Si 1 - H 4 0.76 0.94 0.024 12. LP ( 2) O 2 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 2 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 2 / 28. RY*( 6) O 2 0.61 2.13 0.033 12. LP ( 2) O 2 / 43. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 12. LP ( 2) O 2 / 44. BD*( 1)Si 1 - H 4 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - O 2 2.00000 -0.31945 2. BD ( 2)Si 1 - O 2 1.98987 -0.84038 43(g),44(g),14(g) 3. BD ( 1)Si 1 - H 3 1.96766 -0.46928 42(g),44(g),23(v),13(g) 4. BD ( 1)Si 1 - H 4 1.96766 -0.46928 42(g),43(g),23(v),13(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 42(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 42(g) 9. CR ( 5)Si 1 1.99956 -3.68670 41(g) 10. CR ( 1) O 2 1.99995 -18.90139 14(v) 11. LP ( 1) O 2 1.98747 -0.71521 14(v),44(v),43(v) 12. LP ( 2) O 2 1.85831 -0.26046 43(v),44(v),13(v),20(v) 28(g) 13. RY*( 1)Si 1 0.03654 0.81059 14. RY*( 2)Si 1 0.00316 0.39380 15. RY*( 3)Si 1 0.00004 0.58773 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.38334 18. RY*( 6)Si 1 0.00000 2.72214 19. RY*( 7)Si 1 0.00000 0.60424 20. RY*( 8)Si 1 0.00000 0.46222 21. RY*( 9)Si 1 0.00000 0.74721 22. RY*( 10)Si 1 0.00000 0.35753 23. RY*( 1) O 2 0.00208 1.14739 24. RY*( 2) O 2 0.00008 1.13384 25. RY*( 3) O 2 0.00002 2.27086 26. RY*( 4) O 2 0.00000 3.55832 27. RY*( 5) O 2 0.00000 0.95422 28. RY*( 6) O 2 0.00000 1.86972 29. RY*( 7) O 2 0.00000 1.82965 30. RY*( 8) O 2 0.00000 1.95301 31. RY*( 9) O 2 0.00000 1.30202 32. RY*( 10) O 2 0.00000 1.86133 33. RY*( 1) H 3 0.00067 1.18822 34. RY*( 2) H 3 0.00014 2.12181 35. RY*( 3) H 3 0.00000 2.08404 36. RY*( 4) H 3 0.00000 2.02685 37. RY*( 1) H 4 0.00067 1.18823 38. RY*( 2) H 4 0.00014 2.12181 39. RY*( 3) H 4 0.00000 2.08404 40. RY*( 4) H 4 0.00000 2.02685 41. BD*( 1)Si 1 - O 2 0.00040 -0.02990 42. BD*( 2)Si 1 - O 2 0.02684 0.27781 43. BD*( 1)Si 1 - H 3 0.07984 0.22903 44. BD*( 1)Si 1 - H 4 0.07984 0.22903 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0974 -4.3827 -0.0037 -0.0027 0.0016 5.9137 Low frequencies --- 698.6269 712.0964 1037.9816 Diagonal vibrational polarizability: 4.2373000 2.8286505 3.2316338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 698.6269 712.0964 1037.9816 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3475 0.3771 0.6813 IR Inten -- 58.6111 61.2043 55.3456 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 0.07 0.00 3 1 0.00 0.00 -0.70 -0.34 0.62 0.00 0.39 -0.59 0.00 4 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 -0.39 -0.59 0.00 4 5 6 A' A' A' Frequencies -- 1219.2337 2230.7242 2247.7332 Red. masses -- 10.3848 1.0333 1.0568 Frc consts -- 9.0954 3.0295 3.1457 IR Inten -- 64.9588 49.9751 185.7008 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.37 0.00 0.00 -0.03 0.00 0.04 0.00 0.00 2 8 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.44 -0.21 0.00 0.59 0.39 0.00 -0.59 -0.39 0.00 4 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 -0.59 0.39 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89161 98.59613 109.48774 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.95235 0.87847 0.79108 Rotational constants (GHZ): 165.70020 18.30438 16.48350 Zero-point vibrational energy 48726.3 (Joules/Mol) 11.64586 (Kcal/Mol) Vibrational temperatures: 1005.17 1024.55 1493.42 1754.20 3209.51 (Kelvin) 3233.98 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004727 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904741 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 57.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.815 2.178 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149444D+03 2.174479 5.006923 Total V=0 0.513975D+11 10.710942 24.662855 Vib (Bot) 0.314094D-08 -8.502941 -19.578745 Vib (V=0) 0.108024D+01 0.033522 0.077188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388155D+04 3.589005 8.263990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012548 0.000019197 0.000000000 2 8 -0.000012184 -0.000019539 0.000000000 3 1 -0.000001765 0.000000712 0.000000000 4 1 0.000001400 -0.000000370 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019539 RMS 0.000009407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023013 RMS 0.000008784 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57161 R2 0.00401 0.18456 R3 0.00401 0.00100 0.18456 A1 0.00529 -0.00133 -0.00213 0.07740 A2 0.00529 -0.00213 -0.00133 -0.04194 0.07740 A3 -0.01058 0.00347 0.00347 -0.03547 -0.03547 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07093 D1 0.00000 0.05245 ITU= 0 Eigenvalues --- 0.05245 0.10556 0.11933 0.18357 0.18595 Eigenvalues --- 0.57205 Angle between quadratic step and forces= 27.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 A1 2.16694 0.00000 0.00000 0.00002 0.00002 2.16696 A2 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 A3 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.109742D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4865 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.1565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1576 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.686 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|EV316|09 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||h2sio||0,1|Si,0.8269802413,-1.2562929773,1.88855118|O,1 .5927247187,0.0702864313,1.88855118|H,1.4750944204,-2.5940848789,1.888 55118|H,-0.6556173405,-1.3641961451,1.88855118||Version=EM64W-G09RevD. 01|State=1-A'|HF=-365.900014|RMSD=5.737e-010|RMSF=9.407e-006|ZeroPoint =0.0185589|Thermal=0.0216602|Dipole=-0.6754141,-1.170078,0.|DipoleDeri v=1.2271367,-0.1033599,0.,-0.1033604,1.1077459,0.,0.,0.,0.8484711,-0.6 628159,0.0558245,0.,0.0558269,-0.598334,0.,0.,0.,-0.6013786,-0.2534126 ,0.0149523,0.,0.065791,-0.2834529,0.,0.,0.,-0.1235469,-0.3109081,0.032 5831,0.,-0.0182575,-0.225959,0.,0.,0.,-0.1235457|Polar=24.4884527,2.09 16554,26.9044914,0.,0.,16.8203762|PG=CS [SG(H2O1Si1)]|NImag=0||0.41802 394,0.16819428,0.61231535,0.,0.,0.07349890,-0.17279475,-0.22221029,0., 0.16423425,-0.22220996,-0.42948653,0.,0.23514919,0.43587343,0.,0.,-0.0 2593775,0.,0.,0.00915995,-0.06547547,0.05992810,0.,0.00966877,-0.00943 412,0.,0.05892257,0.06009583,-0.14855327,0.,0.00271985,-0.00858225,0., -0.06257094,0.15341701,0.,0.,-0.02378068,0.,0.,0.00838901,0.,0.,0.0076 9389,-0.17975372,-0.00591209,0.,-0.00110827,-0.00350511,0.,-0.00311587 ,-0.00024473,0.,0.18397786,-0.00608015,-0.03427554,0.,-0.01565875,0.00 219535,0.,0.01207697,0.00371852,0.,0.00966194,0.02836167,0.,0.,-0.0237 8046,0.,0.,0.00838879,0.,0.,0.00769778,0.,0.,0.00769389||-0.00001255,- 0.00001920,0.,0.00001218,0.00001954,0.,0.00000176,-0.00000071,0.,-0.00 000140,0.00000037,0.|||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 09:14:12 2017.