Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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 22-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\iem15\1styearlab\IMAMAN_H2SiO_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- H2SiO Optimistation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.33127 0.26316 0. H -0.59879 -1.01135 0. H -2.80127 0.26316 0. O -0.52883 1.6594 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.6104 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 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 -1.331269 0.263158 0.000000 2 1 0 -0.598792 -1.011353 0.000000 3 1 0 -2.801269 0.263158 0.000000 4 8 0 -0.528833 1.659397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.544658 0.000000 4 O 1.610400 2.671666 2.667105 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 1 0 -1.270318 -1.215482 0.000000 3 1 0 1.274328 -1.207923 0.000000 4 8 0 -0.000182 1.134955 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8837900 16.9814035 15.3035299 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 50.2625374060 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) = -365.893196420 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 H 1S 0.00013 0.00005 -0.00060 0.00000 0.00043 21 2S 0.00000 0.00008 0.00025 0.00000 0.00179 22 3PX -0.00016 0.00002 0.00040 0.00000 -0.00054 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00011 24 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 25 3 H 1S 0.00013 0.00005 -0.00060 0.00000 -0.00044 26 2S 0.00000 0.00008 0.00025 0.00000 -0.00179 27 3PX 0.00016 -0.00002 -0.00040 0.00000 -0.00054 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00013 29 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 30 4 O 1S 0.00001 0.99293 -0.00025 0.00000 0.00001 31 2S -0.00010 0.02604 0.00054 0.00000 -0.00001 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00043 33 2PY 0.00021 -0.00077 -0.00108 0.00000 0.00003 34 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 35 3S 0.00074 0.00961 -0.00275 0.00000 0.00002 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00112 37 3PY -0.00074 0.00012 0.00272 0.00000 -0.00003 38 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 39 4XX 0.00004 -0.00763 -0.00014 0.00000 0.00001 40 4YY -0.00009 -0.00770 0.00096 0.00000 -0.00002 41 4ZZ 0.00004 -0.00765 -0.00013 0.00000 0.00001 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00007 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 H 1S 0.00037 0.01214 0.17989 -0.23680 0.08656 21 2S 0.00019 0.00637 0.13383 -0.24582 0.10316 22 3PX -0.00017 0.00262 0.01179 -0.00783 0.00224 23 3PY -0.00050 0.00229 0.00533 -0.00516 -0.00262 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00036 0.01220 0.17928 0.23701 0.08699 26 2S 0.00012 0.00638 0.13335 0.24570 0.10312 27 3PX 0.00016 -0.00267 -0.01180 -0.00789 -0.00222 28 3PY -0.00050 0.00229 0.00524 0.00511 -0.00264 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00107 -0.21612 0.05448 0.00022 -0.06439 31 2S 0.00182 0.48382 -0.12413 -0.00043 0.12290 32 2PX 0.00001 -0.00002 0.00005 0.13877 0.00105 33 2PY -0.00284 -0.10653 -0.10142 -0.00100 0.54156 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00460 0.46135 -0.17057 -0.00108 0.33221 36 3PX -0.00001 -0.00002 0.00001 0.07618 0.00064 37 3PY 0.00336 -0.03771 -0.05769 -0.00045 0.29273 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00044 -0.00713 0.00102 0.00003 -0.00537 40 4YY 0.00264 0.01552 0.01247 0.00011 -0.03448 41 4ZZ -0.00044 -0.00328 0.00055 0.00002 -0.00479 42 4XY 0.00000 0.00001 0.00001 -0.01027 -0.00006 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 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 H 1S 0.00000 0.09440 0.00000 -0.15780 0.12204 21 2S 0.00000 0.25509 0.00000 -0.65144 0.82240 22 3PX 0.00000 0.00143 0.00000 -0.00076 -0.01007 23 3PY 0.00000 -0.00107 0.00000 0.00709 0.01881 24 3PZ 0.00368 0.00000 0.01487 0.00000 0.00000 25 3 H 1S 0.00000 -0.09471 0.00000 -0.15694 0.12280 26 2S 0.00000 -0.25487 0.00000 -0.64792 0.82617 27 3PX 0.00000 0.00148 0.00000 0.00072 0.00992 28 3PY 0.00000 0.00109 0.00000 0.00699 0.01876 29 3PZ 0.00368 0.00000 0.01483 0.00000 0.00000 30 4 O 1S 0.00000 0.00004 0.00000 0.06204 0.04716 31 2S 0.00000 0.00005 0.00000 -0.07575 -0.01508 32 2PX 0.00000 0.59466 0.00000 0.00143 0.00066 33 2PY 0.00000 -0.00110 0.00000 0.24104 0.06099 34 2PZ 0.53321 0.00000 -0.35350 0.00000 0.00000 35 3S 0.00000 -0.00052 0.00000 -0.62519 -0.61273 36 3PX 0.00000 0.42203 0.00000 0.00136 0.00118 37 3PY 0.00000 -0.00061 0.00000 0.25525 0.08143 38 3PZ 0.37578 0.00000 -0.35553 0.00000 0.00000 39 4XX 0.00000 0.00003 0.00000 0.03346 0.04586 40 4YY 0.00000 0.00008 0.00000 0.02463 0.04001 41 4ZZ 0.00000 0.00005 0.00000 0.03935 0.03829 42 4XY 0.00000 -0.02620 0.00000 -0.00002 -0.00002 43 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.02852 0.00000 0.00777 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 H 1S -0.05334 0.10965 0.00358 0.00000 -0.02629 21 2S -0.32867 0.97404 0.53534 0.00000 0.10756 22 3PX -0.02224 0.00793 -0.01301 0.00000 -0.01555 23 3PY -0.00519 -0.01397 -0.02010 0.00000 0.01751 24 3PZ 0.00000 0.00000 0.00000 0.00629 0.00000 25 3 H 1S -0.01231 -0.12100 -0.00368 0.00000 -0.02556 26 2S 0.02522 -1.02736 -0.53592 0.00000 0.10044 27 3PX 0.01816 0.01505 -0.01319 0.00000 0.01535 28 3PY -0.00957 0.01156 0.02006 0.00000 0.01768 29 3PZ 0.00000 0.00000 0.00000 0.00628 0.00000 30 4 O 1S 0.02116 0.00429 0.00018 0.00000 -0.00096 31 2S -0.00132 -0.00047 -0.00021 0.00000 -0.06841 32 2PX 0.04839 -0.27226 -0.13275 0.00000 -0.00068 33 2PY -0.04840 -0.00844 0.00006 0.00000 0.32185 34 2PZ 0.00000 0.00000 0.00000 -0.02406 0.00000 35 3S -0.32821 -0.06547 -0.00230 0.00000 0.26039 36 3PX 0.06118 -0.34484 -0.07998 0.00000 -0.00044 37 3PY 0.08634 0.01632 0.00040 0.00000 0.27335 38 3PZ 0.00000 0.00000 0.00000 0.03329 0.00000 39 4XX 0.02335 0.00456 0.00007 0.00000 -0.03136 40 4YY -0.00245 -0.00014 0.00005 0.00000 0.01301 41 4ZZ 0.02609 0.00512 0.00013 0.00000 -0.03307 42 4XY -0.00062 0.00351 -0.01832 0.00000 -0.00001 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.01996 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 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3PX 0.00000 0.26234 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16890 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20098 0.00000 39 4XX -0.00485 0.00000 0.00000 0.00000 -0.00743 40 4YY 0.00167 0.00000 0.00000 0.00000 -0.00911 41 4ZZ -0.00267 0.00000 0.00000 0.00000 -0.00457 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.36784 37 3PY 0.00000 0.18092 38 3PZ 0.00000 0.00000 0.28243 39 4XX 0.00000 0.00000 0.00000 0.00028 40 4YY 0.00000 0.00000 0.00000 0.00010 0.00331 41 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00012 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00019 42 4XY 0.00000 0.00158 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00163 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 H 1S 0.50559 21 2S 0.56347 22 3PX 0.00437 23 3PY 0.00147 24 3PZ 0.00036 25 3 H 1S 0.50563 26 2S 0.56332 27 3PX 0.00440 28 3PY 0.00144 29 3PZ 0.00036 30 4 O 1S 1.99295 31 2S 0.93458 32 2PX 1.04413 33 2PY 0.92074 34 2PZ 0.81334 35 3S 0.98915 36 3PX 0.71398 37 3PY 0.49128 38 3PZ 0.61111 39 4XX -0.01165 40 4YY 0.01477 41 4ZZ -0.00645 42 4XY 0.00440 43 4XZ 0.00000 44 4YZ 0.00556 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.163342 0.309231 0.310108 0.549018 2 H 0.309231 0.822581 -0.036387 -0.020166 3 H 0.310108 -0.036387 0.821843 -0.020421 4 O 0.549018 -0.020166 -0.020421 8.009467 Mulliken charges: 1 1 Si 0.668302 2 H -0.075260 3 H -0.075143 4 O -0.517898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517898 4 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= 5.026253740600D+01 E-N=-9.700102949160D+02 KE= 3.640518614486D+02 Symmetry A' KE= 3.360638453587D+02 Symmetry A" KE= 2.798801608994D+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= 3.640518614486D+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 Optimistation 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 H 2 S Val( 1S) 1.21607 -0.20241 21 H 2 S Ryd( 2S) 0.00053 0.79086 22 H 2 px Ryd( 2p) 0.00151 2.40877 23 H 2 py Ryd( 2p) 0.00025 2.18837 24 H 2 pz Ryd( 2p) 0.00000 2.02195 25 H 3 S Val( 1S) 1.21614 -0.20212 26 H 3 S Ryd( 2S) 0.00053 0.79113 27 H 3 px Ryd( 2p) 0.00152 2.41149 28 H 3 py Ryd( 2p) 0.00024 2.18662 29 H 3 pz Ryd( 2p) 0.00000 2.02231 30 O 4 S Cor( 1S) 1.99996 -18.92607 31 O 4 S Val( 2S) 1.87338 -0.96770 32 O 4 S Ryd( 3S) 0.00151 1.32241 33 O 4 S Ryd( 4S) 0.00000 3.54631 34 O 4 px Val( 2p) 1.87596 -0.24947 35 O 4 px Ryd( 3p) 0.00167 1.04630 36 O 4 py Val( 2p) 1.68873 -0.30782 37 O 4 py Ryd( 3p) 0.00018 1.02108 38 O 4 pz Val( 2p) 1.51394 -0.23946 39 O 4 pz Ryd( 3p) 0.00000 0.95728 40 O 4 dxy Ryd( 3d) 0.00307 1.95085 41 O 4 dxz Ryd( 3d) 0.00000 1.84063 42 O 4 dyz Ryd( 3d) 0.00259 1.92927 43 O 4 dx2y2 Ryd( 3d) 0.00253 2.23153 44 O 4 dz2 Ryd( 3d) 0.00069 1.96387 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 H 2 -0.21836 0.00000 1.21607 0.00230 1.21836 H 3 -0.21844 0.00000 1.21614 0.00230 1.21844 O 4 -0.96422 1.99996 6.95202 0.01224 8.96422 ======================================================================= * 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) H 2 1S( 1.22) H 3 1S( 1.22) O 4 [core]2S( 1.87)2p( 5.08)3d( 0.01) 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. (1.96708) BD ( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0306 0.0143 0.0000 2. (1.96721) BD ( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0307 0.0141 0.0000 3. (1.99999) BD ( 1)Si 1 - O 4 ( 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 4 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 4. (1.98746) BD ( 2)Si 1 - O 4 ( 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 4 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 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 4 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 4 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 4 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. (0.00065) RY*( 1) H 2 s( 79.88%)p 0.25( 20.12%) 0.0106 0.8937 -0.4472 0.0343 0.0000 24. (0.00013) RY*( 2) H 2 s( 18.77%)p 4.33( 81.23%) -0.0310 0.4321 0.8783 0.2020 0.0000 25. (0.00001) RY*( 3) H 2 s( 1.46%)p67.47( 98.54%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00065) RY*( 1) H 3 s( 79.89%)p 0.25( 20.11%) 0.0105 0.8938 0.4465 0.0414 0.0000 28. (0.00013) RY*( 2) H 3 s( 18.73%)p 4.34( 81.27%) -0.0310 0.4317 -0.8811 0.1904 0.0000 29. (0.00001) RY*( 3) H 3 s( 1.48%)p66.35( 98.52%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00178) RY*( 1) O 4 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 32. (0.00005) RY*( 2) O 4 s( 10.82%)p 7.89( 85.39%)d 0.35( 3.79%) 33. (0.00001) RY*( 3) O 4 s( 89.13%)p 0.11( 10.22%)d 0.01( 0.65%) 34. (0.00002) RY*( 4) O 4 s( 0.21%)p19.43( 4.08%)d99.99( 95.71%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 7.63%)d12.10( 92.37%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 39. (0.00000) RY*( 9) O 4 s( 99.79%)p 0.00( 0.09%)d 0.00( 0.12%) 40. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 41. (0.06939) BD*( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0306 0.0143 0.0000 42. (0.06913) BD*( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0307 0.0141 0.0000 43. (0.00039) BD*( 1)Si 1 - O 4 ( 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 4 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 44. (0.03091) BD*( 2)Si 1 - O 4 ( 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 4 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 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 210.2 90.0 211.7 1.5 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 330.1 90.0 328.6 1.5 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.2 -- -- -- -- 12. LP ( 2) O 4 -- -- 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 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.55 1.18 0.023 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 0.86 1.62 0.033 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.46 0.71 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 8.55 0.71 0.069 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.56 1.18 0.023 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 0.86 1.62 0.033 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.43 0.71 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 8.46 0.71 0.069 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.80 0.97 0.038 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.82 0.97 0.038 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.99 6.35 0.124 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.87 3.64 0.050 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.66 19.32 0.101 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 1.43 1.14 0.036 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 7.60 0.95 0.077 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 1.81 0.77 0.034 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 10.35 0.48 0.064 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 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 - H 2 1.96708 -0.48019 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96721 -0.47991 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 1.99999 -0.30277 4. BD ( 2)Si 1 - O 4 1.98746 -0.74081 42(g),41(g) 5. CR ( 1)Si 1 2.00000 -65.30081 6. CR ( 2)Si 1 1.99932 -6.12134 44(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 43(g) 10. CR ( 1) O 4 1.99996 -18.92632 14(v) 11. LP ( 1) O 4 1.99026 -0.74878 14(v) 12. LP ( 2) O 4 1.87892 -0.25038 41(v),42(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) H 2 0.00065 1.13256 24. RY*( 2) H 2 0.00013 2.14205 25. RY*( 3) H 2 0.00001 2.11104 26. RY*( 4) H 2 0.00000 2.02195 27. RY*( 1) H 3 0.00065 1.13153 28. RY*( 2) H 3 0.00013 2.14140 29. RY*( 3) H 3 0.00001 2.11399 30. RY*( 4) H 3 0.00000 2.02231 31. RY*( 1) O 4 0.00178 1.13542 32. RY*( 2) O 4 0.00005 1.06959 33. RY*( 3) O 4 0.00001 1.31196 34. RY*( 4) O 4 0.00002 2.27900 35. RY*( 5) O 4 0.00000 0.95728 36. RY*( 6) O 4 0.00000 1.86265 37. RY*( 7) O 4 0.00000 1.84063 38. RY*( 8) O 4 0.00000 1.93044 39. RY*( 9) O 4 0.00000 3.55839 40. RY*( 10) O 4 0.00000 1.86714 41. BD*( 1)Si 1 - H 2 0.06939 0.23223 42. BD*( 1)Si 1 - H 3 0.06913 0.23220 43. BD*( 1)Si 1 - O 4 0.00039 -0.04896 44. BD*( 2)Si 1 - O 4 0.03091 0.22768 ------------------------------- 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 0.040844127 0.071685028 0.000000000 2 1 -0.003415440 -0.007540647 0.000000000 3 1 -0.004839396 -0.006972853 0.000000000 4 8 -0.032589292 -0.057171528 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071685028 RMS 0.030656971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807231 RMS 0.025686959 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 0.18253 R2 0.00000 0.18253 R3 0.00000 0.00000 0.49258 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 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.49258 RFO step: Lambda=-1.02721927D-02 EMin= 4.20159730D-02 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 1.03D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00484 0.00000 0.02508 0.02508 2.80298 R2 2.77790 0.00484 0.00000 0.02510 0.02510 2.80300 R3 3.04321 -0.06581 0.00000 -0.13087 -0.13087 2.91235 A1 2.09241 -0.01268 0.00000 -0.07446 -0.07446 2.01796 A2 2.09836 0.00599 0.00000 0.03515 0.03515 2.13351 A3 2.09241 0.00669 0.00000 0.03930 0.03930 2.13172 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=-5.273283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.309837 0.301905 0.000000 2 1 0 -0.618118 -1.010202 0.000000 3 1 0 -2.792049 0.245562 0.000000 4 8 0 -0.540160 1.637095 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.483273 0.000000 3 H 1.483283 2.510562 0.000000 4 O 1.541148 2.648444 2.647144 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 1 0 -1.254628 -1.239168 0.000000 3 1 0 1.255933 -1.236925 0.000000 4 8 0 -0.000059 1.093280 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1184045 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 51.8547647321 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\iem15\1styearlab\IMAMAN_H2SiO_optf_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 0.013777448 0.000000000 2 1 -0.002893026 -0.002387034 0.000000000 3 1 -0.000618143 -0.003776154 0.000000000 4 8 -0.004302959 -0.007614259 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013777448 RMS 0.005447324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745674 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 0.18243 R2 -0.00010 0.18243 R3 0.00156 0.00155 0.46855 A1 0.00264 0.00264 -0.03740 0.14977 A2 -0.00129 -0.00129 0.01824 0.00489 0.15767 A3 -0.00135 -0.00135 0.01916 0.00534 -0.00255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15721 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13777 0.16000 0.18253 0.18285 Eigenvalues --- 0.47491 RFO step: Lambda=-2.49723578D-04 EMin= 4.20159730D-02 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.02492170 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 1.20D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80298 0.00076 0.00479 -0.00133 0.00346 2.80644 R2 2.80300 0.00076 0.00480 -0.00135 0.00345 2.80645 R3 2.91235 -0.00875 -0.02500 0.00464 -0.02036 2.89199 A1 2.01796 -0.00693 -0.01422 -0.03193 -0.04616 1.97180 A2 2.13351 0.00336 0.00672 0.01570 0.02242 2.15593 A3 2.13172 0.00358 0.00751 0.01623 0.02374 2.15546 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 -1.301272 0.317255 0.000000 2 1 0 -0.638889 -1.011947 0.000000 3 1 0 -2.783590 0.226263 0.000000 4 8 0 -0.536412 1.642789 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.485104 0.000000 3 H 1.485108 2.476471 0.000000 4 O 1.530376 2.656714 2.656380 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 1 0 -1.238056 -1.262034 0.000000 3 1 0 1.238415 -1.261451 0.000000 4 8 0 -0.000016 1.088579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.5292410 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 52.1055238346 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\iem15\1styearlab\IMAMAN_H2SiO_optf_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 1 -0.000959594 -0.000919826 0.000000000 3 1 -0.000314475 -0.001311147 0.000000000 4 8 0.000929236 0.001570956 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 0.002393461 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 0.18234 R2 -0.00019 0.18234 R3 -0.00110 -0.00114 0.61284 A1 0.00412 0.00411 -0.02762 0.12746 A2 -0.00202 -0.00202 0.01395 0.01587 0.15226 A3 -0.00210 -0.00209 0.01367 0.01667 -0.00813 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15146 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10825 0.16000 0.18253 0.18280 Eigenvalues --- 0.61512 RFO step: Lambda=-4.82764600D-05 EMin= 4.20159730D-02 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 3.68D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80644 0.00040 0.00083 0.00204 0.00287 2.80931 R2 2.80645 0.00039 0.00083 0.00204 0.00286 2.80931 R3 2.89199 0.00183 -0.00489 0.00649 0.00161 2.89360 A1 1.97180 -0.00239 -0.01108 -0.00985 -0.02093 1.95088 A2 2.15593 0.00117 0.00538 0.00483 0.01021 2.16614 A3 2.15546 0.00123 0.00570 0.00502 0.01072 2.16617 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=-4.088613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.298027 0.323081 0.000000 2 1 0 -0.648801 -1.014287 0.000000 3 1 0 -2.780813 0.216342 0.000000 4 8 0 -0.532523 1.649225 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486623 0.000000 3 H 1.486623 2.461691 0.000000 4 O 1.531226 2.666049 2.666075 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 1 0 -1.230860 -1.274617 0.000000 3 1 0 1.230831 -1.274663 0.000000 4 8 0 0.000001 1.090293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4988576 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 52.0637458196 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\iem15\1styearlab\IMAMAN_H2SiO_optf_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 1 -0.000106438 -0.000004837 0.000000000 3 1 0.000049090 -0.000092999 0.000000000 4 8 0.000268105 0.000467531 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 0.18282 R2 0.00030 0.18283 R3 0.00034 0.00032 0.53951 A1 0.00283 0.00281 -0.01330 0.12364 A2 -0.00140 -0.00139 0.00667 0.01786 0.15123 A3 -0.00143 -0.00142 0.00663 0.01850 -0.00909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15059 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10453 0.16000 0.18253 0.18343 Eigenvalues --- 0.54012 RFO step: Lambda=-4.17466510D-07 EMin= 4.20159730D-02 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 4.52D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R2 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R3 2.89360 0.00054 0.00014 0.00080 0.00094 2.89454 A1 1.95088 -0.00018 -0.00178 0.00019 -0.00159 1.94929 A2 2.16614 0.00009 0.00087 -0.00007 0.00080 2.16694 A3 2.16617 0.00009 0.00091 -0.00013 0.00078 2.16696 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=-4.791044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.297856 0.323369 0.000000 2 1 0 -0.649742 -1.014423 0.000000 3 1 0 -2.780454 0.215466 0.000000 4 8 0 -0.532112 1.649948 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 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 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 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 52.0509122880 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\iem15\1styearlab\IMAMAN_H2SiO_optf_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 1 -0.000001765 0.000000709 0.000000000 3 1 0.000001398 -0.000000371 0.000000000 4 8 -0.000012185 -0.000019541 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 0.18282 R2 0.00029 0.18282 R3 0.00186 0.00182 0.55356 A1 0.00280 0.00279 -0.01769 0.12154 A2 -0.00134 -0.00133 0.00817 0.01911 0.15050 A3 -0.00146 -0.00145 0.00952 0.01935 -0.00961 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15026 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 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 3.74D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 A1 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 A2 2.16694 0.00000 -0.00001 0.00003 0.00002 2.16696 A3 2.16696 0.00000 -0.00001 0.00002 0.00000 2.16696 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=-5.357800D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -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 -1.297856 0.323369 0.000000 2 1 0 -0.649742 -1.014423 0.000000 3 1 0 -2.780454 0.215466 0.000000 4 8 0 -0.532112 1.649948 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 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 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 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 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 22 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 27 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 33 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 37 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 39 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 40 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 41 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.00016 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 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 21 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 22 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 23 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 26 2S 0.00051 0.00688 0.13316 0.23786 0.10299 27 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 28 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 31 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 32 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 33 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 36 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 37 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 40 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 41 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 42 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 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 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 21 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 22 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 23 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 24 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 25 3 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13124 26 2S 0.00000 -0.26755 0.00000 -0.55193 0.98738 27 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 28 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 29 3PZ 0.00310 0.00000 0.01510 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 31 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 32 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 34 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 35 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 36 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 38 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 39 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 40 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 41 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 42 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.03117 0.00000 0.00803 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 H 1S 0.12026 -0.03136 -0.00380 0.00000 -0.03405 21 2S 0.96889 -0.17643 0.43407 0.00000 0.15790 22 3PX 0.01104 -0.02059 -0.01250 0.00000 -0.02003 23 3PY -0.01202 -0.01012 -0.01933 0.00000 0.02000 24 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 25 3 H 1S -0.12027 -0.03135 0.00380 0.00000 -0.03405 26 2S -0.96891 -0.17635 -0.43407 0.00000 0.15792 27 3PX 0.01104 0.02059 -0.01250 0.00000 0.02003 28 3PY 0.01201 -0.01012 0.01933 0.00000 0.02000 29 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 30 4 O 1S 0.00000 0.01930 0.00000 0.00000 0.00211 31 2S 0.00000 0.00284 0.00000 0.00000 -0.06450 32 2PX -0.28839 0.00001 -0.12450 0.00000 0.00000 33 2PY 0.00000 -0.05403 0.00000 0.00000 0.32146 34 2PZ 0.00000 0.00000 0.00000 -0.03526 0.00000 35 3S 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0.00000 0.00000 -0.04329 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03889 36 3PX -0.01106 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65634 34 2PZ 0.00000 0.00000 0.00000 0.57912 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.35431 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28012 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 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 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95785 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69935 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 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= 5.205091228804D+01 E-N=-9.737340547584D+02 KE= 3.642252400759D+02 Symmetry A' KE= 3.361721986586D+02 Symmetry A" KE= 2.805304141724D+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 Optimistation 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 H 2 S Val( 1S) 1.23339 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79835 22 H 2 px Ryd( 2p) 0.00135 2.38202 23 H 2 py Ryd( 2p) 0.00039 2.21609 24 H 2 pz Ryd( 2p) 0.00000 2.02685 25 H 3 S Val( 1S) 1.23338 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00135 2.38202 28 H 3 py Ryd( 2p) 0.00039 2.21610 29 H 3 pz Ryd( 2p) 0.00000 2.02685 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85224 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.85446 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04120 36 O 4 py Val( 2p) 1.73351 -0.33607 37 O 4 py Ryd( 3p) 0.00018 1.01004 38 O 4 pz Val( 2p) 1.54552 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95420 40 O 4 dxy Ryd( 3d) 0.00401 1.97472 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95148 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24425 44 O 4 dz2 Ryd( 3d) 0.00090 1.96115 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 H 2 -0.23566 0.00000 1.23339 0.00228 1.23566 H 3 -0.23566 0.00000 1.23338 0.00228 1.23566 O 4 -1.00104 1.99995 6.98573 0.01535 9.00104 ======================================================================= * 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) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)3d( 0.01) 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. (1.96766) BD ( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 2. (1.96766) BD ( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 3. (2.00000) BD ( 1)Si 1 - O 4 ( 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 4 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 4. (1.98987) BD ( 2)Si 1 - O 4 ( 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 4 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 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 4 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 4 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 4 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. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p99.28( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p99.29( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00208) RY*( 1) O 4 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 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 39. (0.00000) RY*( 9) O 4 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 40. (0.00000) RY*(10) O 4 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07984) BD*( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 43. (0.00040) BD*( 1)Si 1 - O 4 ( 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 4 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 44. (0.02684) BD*( 2)Si 1 - O 4 ( 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 4 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 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 214.2 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.8 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 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 - H 2 1.96766 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 44(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 44(g) 9. CR ( 5)Si 1 1.99956 -3.68670 43(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),42(v),41(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),20(v) 36(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) H 2 0.00067 1.18822 24. RY*( 2) H 2 0.00014 2.12181 25. RY*( 3) H 2 0.00000 2.08404 26. RY*( 4) H 2 0.00000 2.02685 27. RY*( 1) H 3 0.00067 1.18823 28. RY*( 2) H 3 0.00014 2.12181 29. RY*( 3) H 3 0.00000 2.08404 30. RY*( 4) H 3 0.00000 2.02685 31. RY*( 1) O 4 0.00208 1.14739 32. RY*( 2) O 4 0.00008 1.13384 33. RY*( 3) O 4 0.00002 2.27086 34. RY*( 4) O 4 0.00000 3.55832 35. RY*( 5) O 4 0.00000 0.95422 36. RY*( 6) O 4 0.00000 1.86972 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95301 39. RY*( 9) O 4 0.00000 1.30202 40. RY*( 10) O 4 0.00000 1.86133 41. BD*( 1)Si 1 - H 2 0.07984 0.22903 42. BD*( 1)Si 1 - H 3 0.07984 0.22903 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27781 ------------------------------- 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-103|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|IEM15|22 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||H2SiO Optimistation||0,1|Si,-1.2978561963 ,0.3233689952,0.|H,-0.6497420129,-1.0144229044,0.|H,-2.7804537778,0.21 54658231,0.|O,-0.532111723,1.6499484061,0.||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-365.900014|RMSD=2.849e-009|RMSF=9.409e-006|Dipole=-0.675 4141,-1.1700778,0.|Quadrupole=-0.4012492,-1.2972165,1.6984656,-0.77559 13,0.,0.|PG=CS [SG(H2O1Si1)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 15:34:12 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\iem15\1styearlab\IMAMAN_H2SiO_optf_pop.chk" ------------------- H2SiO Optimistation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-1.2978561963,0.3233689952,0. H,0,-0.6497420129,-1.0144229044,0. H,0,-2.7804537778,0.2154658231,0. O,0,-0.532111723,1.6499484061,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1565 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1576 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 -1.297856 0.323369 0.000000 2 1 0 -0.649742 -1.014423 0.000000 3 1 0 -2.780454 0.215466 0.000000 4 8 0 -0.532112 1.649948 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 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 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 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 52.0509122880 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\iem15\1styearlab\IMAMAN_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (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 3.63D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.16D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 22 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 27 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 33 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 37 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 39 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 40 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 41 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.00016 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 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 21 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 22 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 23 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 26 2S 0.00051 0.00688 0.13316 0.23786 0.10299 27 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 28 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 31 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 32 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 33 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 36 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 37 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 40 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 41 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 42 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 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 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 21 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 22 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 23 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 24 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 25 3 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13124 26 2S 0.00000 -0.26755 0.00000 -0.55193 0.98738 27 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 28 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 29 3PZ 0.00310 0.00000 0.01510 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 31 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 32 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 34 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 35 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 36 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 38 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 39 4XX 0.00000 0.00000 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0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.01556 0.00000 0.00000 0.00000 33 2PY -0.00125 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 35 3S -0.00013 0.00000 0.00000 0.00000 0.00005 36 3PX 0.00000 0.02844 0.00000 0.00000 -0.00047 37 3PY -0.00604 0.00000 0.00000 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 39 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00036 0.00000 0.00000 0.00000 0.00000 41 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00146 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00123 0.00000 21 22 23 24 25 21 2S 0.31310 22 3PX 0.00000 0.00038 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03492 -0.00001 0.00000 0.00000 0.15545 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 0.00005 36 3PX -0.01107 0.00000 0.00002 0.00000 -0.00047 37 3PY -0.00521 0.00000 0.00004 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.31310 27 3PX 0.00000 0.00038 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00002 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03889 36 3PX -0.01106 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65634 34 2PZ 0.00000 0.00000 0.00000 0.57912 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.25496 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16740 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20200 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00608 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.35431 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28012 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 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 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00384 23 3PY 0.00177 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00384 28 3PY 0.00177 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 1.02910 33 2PY 0.95785 34 2PZ 0.83105 35 3S 0.95745 36 3PX 0.69935 37 3PY 0.47217 38 3PZ 0.61564 39 4XX -0.00992 40 4YY 0.01778 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00673 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 APT charges: 1 1 Si 1.061118 2 H -0.220137 3 H -0.220138 4 O -0.620843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620843 4 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= 5.205091228804D+01 E-N=-9.737340550549D+02 KE= 3.642252401974D+02 Symmetry A' KE= 3.361721987217D+02 Symmetry A" KE= 2.805304147577D+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 Optimistation 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 H 2 S Val( 1S) 1.23339 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79835 22 H 2 px Ryd( 2p) 0.00135 2.38202 23 H 2 py Ryd( 2p) 0.00039 2.21609 24 H 2 pz Ryd( 2p) 0.00000 2.02685 25 H 3 S Val( 1S) 1.23338 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00135 2.38202 28 H 3 py Ryd( 2p) 0.00039 2.21610 29 H 3 pz Ryd( 2p) 0.00000 2.02685 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85224 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.85446 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04120 36 O 4 py Val( 2p) 1.73351 -0.33607 37 O 4 py Ryd( 3p) 0.00018 1.01004 38 O 4 pz Val( 2p) 1.54552 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95420 40 O 4 dxy Ryd( 3d) 0.00401 1.97472 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95148 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24425 44 O 4 dz2 Ryd( 3d) 0.00090 1.96115 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 H 2 -0.23566 0.00000 1.23339 0.00228 1.23566 H 3 -0.23566 0.00000 1.23338 0.00228 1.23566 O 4 -1.00104 1.99995 6.98573 0.01535 9.00104 ======================================================================= * 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) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)3d( 0.01) 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. (1.96766) BD ( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 2. (1.96766) BD ( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 3. (2.00000) BD ( 1)Si 1 - O 4 ( 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 4 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 4. (1.98987) BD ( 2)Si 1 - O 4 ( 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 4 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 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 4 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 4 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 4 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. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p99.28( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p99.29( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00208) RY*( 1) O 4 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 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 39. (0.00000) RY*( 9) O 4 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 40. (0.00000) RY*(10) O 4 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 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 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07984) BD*( 1)Si 1 - H 3 ( 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 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 43. (0.00040) BD*( 1)Si 1 - O 4 ( 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 4 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 44. (0.02684) BD*( 2)Si 1 - O 4 ( 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 4 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 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 90.0 214.2 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.8 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 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 - H 2 1.96766 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 44(g) 7. CR ( 3)Si 1 1.99986 -3.67666 8. CR ( 4)Si 1 1.99977 -3.67044 44(g) 9. CR ( 5)Si 1 1.99956 -3.68670 43(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),42(v),41(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),20(v) 36(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) H 2 0.00067 1.18822 24. RY*( 2) H 2 0.00014 2.12181 25. RY*( 3) H 2 0.00000 2.08404 26. RY*( 4) H 2 0.00000 2.02685 27. RY*( 1) H 3 0.00067 1.18823 28. RY*( 2) H 3 0.00014 2.12181 29. RY*( 3) H 3 0.00000 2.08404 30. RY*( 4) H 3 0.00000 2.02685 31. RY*( 1) O 4 0.00208 1.14739 32. RY*( 2) O 4 0.00008 1.13384 33. RY*( 3) O 4 0.00002 2.27086 34. RY*( 4) O 4 0.00000 3.55832 35. RY*( 5) O 4 0.00000 0.95422 36. RY*( 6) O 4 0.00000 1.86972 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95301 39. RY*( 9) O 4 0.00000 1.30202 40. RY*( 10) O 4 0.00000 1.86133 41. BD*( 1)Si 1 - H 2 0.07984 0.22903 42. BD*( 1)Si 1 - H 3 0.07984 0.22903 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27781 ------------------------------- 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 -0.0017 0.0011 0.0044 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 1 0.00 0.00 -0.70 -0.34 0.62 0.00 -0.39 0.59 0.00 3 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 0.39 0.59 0.00 4 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.07 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 49.9752 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 1 0.44 -0.21 0.00 0.59 0.39 0.00 0.59 0.39 0.00 3 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 4 8 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 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 1 -0.000001765 0.000000712 0.000000000 3 1 0.000001400 -0.000000370 0.000000000 4 8 -0.000012184 -0.000019539 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 0.18456 R2 0.00100 0.18456 R3 0.00401 0.00401 0.57161 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 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 2.01D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16694 0.00000 0.00000 0.00002 0.00002 2.16696 A3 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 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=-5.109761D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|IEM15|22 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||H2SiO Optimistation||0,1|Si,-1.2978561963,0.3233689952, 0.|H,-0.6497420129,-1.0144229044,0.|H,-2.7804537778,0.2154658231,0.|O, -0.532111723,1.6499484061,0.||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.|DipoleDeriv=1.2271367,-0.103 3599,0.,-0.1033604,1.1077459,0.,0.,0.,0.8484711,-0.2534126,0.0149523,0 .,0.065791,-0.2834529,0.,0.,0.,-0.1235469,-0.3109081,0.0325831,0.,-0.0 182575,-0.225959,0.,0.,0.,-0.1235457,-0.6628159,0.0558245,0.,0.0558269 ,-0.598334,0.,0.,0.,-0.6013786|Polar=24.4884526,2.0916554,26.9044914,0 .,0.,16.8203762|PG=CS [SG(H2O1Si1)]|NImag=0||0.41802394,0.16819428,0.6 1231535,0.,0.,0.07349890,-0.06547547,0.05992810,0.,0.05892257,0.060095 83,-0.14855327,0.,-0.06257094,0.15341700,0.,0.,-0.02378068,0.,0.,0.007 69389,-0.17975372,-0.00591209,0.,-0.00311587,-0.00024473,0.,0.18397786 ,-0.00608015,-0.03427554,0.,0.01207697,0.00371852,0.,0.00966194,0.0283 6167,0.,0.,-0.02378046,0.,0.,0.00769778,0.,0.,0.00769389,-0.17279475,- 0.22221029,0.,0.00966877,0.00271985,0.,-0.00110827,-0.01565875,0.,0.16 423424,-0.22220995,-0.42948653,0.,-0.00943413,-0.00858225,0.,-0.003505 11,0.00219535,0.,0.23514919,0.43587343,0.,0.,-0.02593775,0.,0.,0.00838 901,0.,0.,0.00838879,0.,0.,0.00915995||-0.00001255,-0.00001920,0.,0.00 000176,-0.00000071,0.,-0.00000140,0.00000037,0.,0.00001218,0.00001954, 0.|||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 15:34:22 2017.