Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(nbo,full) ---------------------------------------------------------------------- 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; ----------------- H2Si optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.43628 0.26316 0. H -4.71674 1.16809 0. Si -4.39628 0.26316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 0.96 estimate D2E/DX2 ! ! R2 R(2,3) 0.96 estimate D2E/DX2 ! ! A1 A(1,3,2) 109.5 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 1 0 -3.436285 0.263158 0.000000 2 1 0 -4.716739 1.168094 0.000000 3 14 0 -4.396285 0.263158 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 1.567952 0.000000 3 Si 0.960000 0.960000 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.783976 -0.484802 2 1 0 0.000000 -0.783976 -0.484802 3 14 0 0.000000 0.000000 0.069257 --------------------------------------------------------------------- Rotational constants (GHZ): 875.5948637 407.9403262 278.2864522 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 15.7718310916 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.41D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.143551089 A.U. after 10 cycles NFock= 10 Conv=0.10D-08 -V/T= 1.9946 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.06393 -5.27244 -3.63188 -3.62728 -3.62019 Alpha occ. eigenvalues -- -0.61045 -0.41878 -0.19847 Alpha virt. eigenvalues -- -0.11694 0.07087 0.08400 0.23906 0.25035 Alpha virt. eigenvalues -- 0.30213 0.31807 0.54158 0.56577 0.57713 Alpha virt. eigenvalues -- 0.61341 0.65267 1.50222 1.95641 2.02074 Alpha virt. eigenvalues -- 2.29591 2.33306 2.47937 2.54020 2.81942 Alpha virt. eigenvalues -- 3.12577 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (B1)--O (A1)--O Eigenvalues -- -66.06393 -5.27244 -3.63188 -3.62728 -3.62019 1 1 H 1S -0.00019 0.00790 0.01939 0.00000 -0.01291 2 2S 0.00148 -0.00665 -0.00611 0.00000 0.00645 3 3PX 0.00000 0.00000 0.00000 0.00126 0.00000 4 3PY -0.00001 -0.00302 -0.00663 0.00000 0.00527 5 3PZ -0.00001 0.00208 0.00589 0.00000 -0.00245 6 2 H 1S -0.00019 0.00790 -0.01939 0.00000 -0.01291 7 2S 0.00148 -0.00665 0.00611 0.00000 0.00645 8 3PX 0.00000 0.00000 0.00000 0.00126 0.00000 9 3PY 0.00001 0.00302 -0.00663 0.00000 -0.00527 10 3PZ -0.00001 0.00208 -0.00589 0.00000 -0.00245 11 3 Si 1S 0.99656 -0.26749 0.00000 0.00000 -0.00464 12 2S 0.01289 1.02023 0.00000 0.00000 0.01979 13 2PX 0.00000 0.00000 0.00000 0.99063 0.00000 14 2PY 0.00000 0.00000 0.98648 0.00000 0.00000 15 2PZ -0.00009 -0.01306 0.00000 0.00000 0.98885 16 3S -0.02844 0.08731 0.00000 0.00000 0.00133 17 3PX 0.00000 0.00000 0.00000 0.03415 0.00000 18 3PY 0.00000 0.00000 0.02110 0.00000 0.00000 19 3PZ 0.00034 0.00096 0.00000 0.00000 0.02757 20 4S 0.00313 -0.01055 0.00000 0.00000 -0.00836 21 4PX 0.00000 0.00000 0.00000 -0.01059 0.00000 22 4PY 0.00000 0.00000 -0.00256 0.00000 0.00000 23 4PZ 0.00061 -0.00326 0.00000 0.00000 -0.00535 24 5XX 0.00978 -0.02163 0.00000 0.00000 0.00014 25 5YY 0.00958 -0.02416 0.00000 0.00000 0.00416 26 5ZZ 0.00966 -0.02372 0.00000 0.00000 -0.00004 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.00123 0.00000 29 5YZ 0.00000 0.00000 0.00483 0.00000 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (A1)--V Eigenvalues -- -0.61045 -0.41878 -0.19847 -0.11694 0.07087 1 1 H 1S 0.26500 0.32174 -0.11551 0.00000 -0.13663 2 2S 0.09349 0.24300 -0.13871 0.00000 -1.17185 3 3PX 0.00000 0.00000 0.00000 0.01660 0.00000 4 3PY -0.02612 -0.02684 0.01382 0.00000 0.02279 5 3PZ 0.01615 0.02535 0.00228 0.00000 -0.02270 6 2 H 1S 0.26500 -0.32174 -0.11551 0.00000 -0.13663 7 2S 0.09349 -0.24300 -0.13871 0.00000 -1.17185 8 3PX 0.00000 0.00000 0.00000 0.01660 0.00000 9 3PY 0.02612 -0.02684 -0.01382 0.00000 -0.02279 10 3PZ 0.01615 -0.02535 0.00228 0.00000 -0.02270 11 3 Si 1S 0.06578 0.00000 0.02544 0.00000 -0.02131 12 2S -0.33114 0.00000 -0.10589 0.00000 0.09966 13 2PX 0.00000 0.00000 0.00000 -0.22355 0.00000 14 2PY 0.00000 -0.25943 0.00000 0.00000 0.00000 15 2PZ 0.11332 0.00000 -0.22023 0.00000 -0.02529 16 3S 0.49506 0.00000 0.33846 0.00000 -0.25868 17 3PX 0.00000 0.00000 0.00000 0.58257 0.00000 18 3PY 0.00000 0.39129 0.00000 0.00000 0.00000 19 3PZ -0.13404 0.00000 0.51360 0.00000 -0.08950 20 4S 0.10759 0.00000 0.43216 0.00000 2.44092 21 4PX 0.00000 0.00000 0.00000 0.52721 0.00000 22 4PY 0.00000 0.03566 0.00000 0.00000 0.00000 23 4PZ -0.00653 0.00000 0.31256 0.00000 -1.10248 24 5XX -0.02971 0.00000 0.04376 0.00000 0.08164 25 5YY 0.00498 0.00000 -0.00778 0.00000 -0.05999 26 5ZZ -0.01262 0.00000 -0.04528 0.00000 0.03279 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.03218 0.00000 29 5YZ 0.00000 -0.08075 0.00000 0.00000 0.00000 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.08400 0.23906 0.25035 0.30213 0.31807 1 1 H 1S -0.15661 -0.06019 0.00000 -0.04903 -0.07393 2 2S -1.06677 -0.49159 0.00000 -1.45089 -1.62534 3 3PX 0.00000 0.00000 0.00963 0.00000 0.00000 4 3PY 0.03316 0.00473 0.00000 0.04436 0.01831 5 3PZ -0.01121 -0.00369 0.00000 -0.01234 -0.03205 6 2 H 1S 0.15661 -0.06019 0.00000 0.04903 -0.07393 7 2S 1.06677 -0.49159 0.00000 1.45089 -1.62534 8 3PX 0.00000 0.00000 0.00963 0.00000 0.00000 9 3PY 0.03316 -0.00473 0.00000 0.04436 -0.01831 10 3PZ 0.01121 -0.00369 0.00000 0.01234 -0.03205 11 3 Si 1S 0.00000 0.05883 0.00000 0.00000 0.04055 12 2S 0.00000 -0.04514 0.00000 0.00000 0.08320 13 2PX 0.00000 0.00000 -0.28415 0.00000 0.00000 14 2PY 0.01630 0.00000 0.00000 -0.27535 0.00000 15 2PZ 0.00000 -0.15751 0.00000 0.00000 0.21886 16 3S 0.00000 1.69823 0.00000 0.00000 1.64948 17 3PX 0.00000 0.00000 1.25735 0.00000 0.00000 18 3PY 0.16356 0.00000 0.00000 1.63615 0.00000 19 3PZ 0.00000 0.61673 0.00000 0.00000 -1.28695 20 4S 0.00000 -0.71896 0.00000 0.00000 1.14483 21 4PX 0.00000 0.00000 -1.23925 0.00000 0.00000 22 4PY 1.57065 0.00000 0.00000 -0.08787 0.00000 23 4PZ 0.00000 -1.07371 0.00000 0.00000 0.04725 24 5XX 0.00000 0.05713 0.00000 0.00000 0.14113 25 5YY 0.00000 -0.11871 0.00000 0.00000 -0.35196 26 5ZZ 0.00000 -0.09988 0.00000 0.00000 0.06827 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.06414 0.00000 0.00000 29 5YZ 0.12130 0.00000 0.00000 0.09364 0.00000 16 17 18 19 20 (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.54158 0.56577 0.57713 0.61341 0.65267 1 1 H 1S 0.00000 -0.06449 0.00000 -0.30002 -0.29885 2 2S 0.00000 0.68340 0.00000 2.09345 2.38148 3 3PX 0.03955 0.00000 -0.02553 0.00000 0.00000 4 3PY 0.00000 -0.02337 0.00000 -0.01608 -0.02265 5 3PZ 0.00000 -0.02125 0.00000 0.03352 0.00875 6 2 H 1S 0.00000 -0.06449 0.00000 0.30002 -0.29885 7 2S 0.00000 0.68340 0.00000 -2.09345 2.38148 8 3PX -0.03955 0.00000 -0.02553 0.00000 0.00000 9 3PY 0.00000 0.02337 0.00000 -0.01608 0.02265 10 3PZ 0.00000 -0.02125 0.00000 -0.03352 0.00875 11 3 Si 1S 0.00000 -0.00476 0.00000 0.00000 -0.01938 12 2S 0.00000 -0.05243 0.00000 0.00000 -0.16809 13 2PX 0.00000 0.00000 -0.02848 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 -0.00177 0.00000 15 2PZ 0.00000 -0.05299 0.00000 0.00000 -0.03439 16 3S 0.00000 -0.36013 0.00000 0.00000 -1.29057 17 3PX 0.00000 0.00000 0.13045 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.31290 0.00000 19 3PZ 0.00000 0.31950 0.00000 0.00000 0.40774 20 4S 0.00000 -0.67811 0.00000 0.00000 -2.32173 21 4PX 0.00000 0.00000 -0.06898 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -1.32145 0.00000 23 4PZ 0.00000 0.17356 0.00000 0.00000 0.97657 24 5XX 0.00000 -0.36450 0.00000 0.00000 0.86598 25 5YY 0.00000 -0.55196 0.00000 0.00000 -0.53927 26 5ZZ 0.00000 0.96045 0.00000 0.00000 -0.13355 27 5XY 0.96829 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.98225 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.80110 0.00000 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 1.50222 1.95641 2.02074 2.29591 2.33306 1 1 H 1S 1.26580 1.21544 0.28895 0.00000 0.00000 2 2S -0.35961 -0.39633 -0.20152 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.84902 0.84376 4 3PY 0.09715 0.08109 0.56362 0.00000 0.00000 5 3PZ -0.04083 -0.36969 0.47041 0.00000 0.00000 6 2 H 1S 1.26580 -1.21544 -0.28895 0.00000 0.00000 7 2S -0.35961 0.39633 0.20152 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 -0.84902 0.84376 9 3PY -0.09715 0.08109 0.56362 0.00000 0.00000 10 3PZ -0.04083 0.36969 -0.47041 0.00000 0.00000 11 3 Si 1S -0.02357 0.00000 0.00000 0.00000 0.00000 12 2S 0.01261 0.00000 0.00000 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.00000 0.04183 14 2PY 0.00000 0.16670 0.09858 0.00000 0.00000 15 2PZ -0.10454 0.00000 0.00000 0.00000 0.00000 16 3S -0.55843 0.00000 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.58491 18 3PY 0.00000 -1.03459 -0.47815 0.00000 0.00000 19 3PZ 0.96020 0.00000 0.00000 0.00000 0.00000 20 4S 0.44496 0.00000 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 0.00000 0.00000 0.13938 22 4PY 0.00000 0.34750 0.17572 0.00000 0.00000 23 4PZ -0.32633 0.00000 0.00000 0.00000 0.00000 24 5XX 0.57855 0.00000 0.00000 0.00000 0.00000 25 5YY -1.01796 0.00000 0.00000 0.00000 0.00000 26 5ZZ -0.18500 0.00000 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 -0.70403 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.49355 29 5YZ 0.00000 1.16691 -0.01058 0.00000 0.00000 26 27 28 29 (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 2.47937 2.54020 2.81942 3.12577 1 1 H 1S -0.67436 -1.36688 -0.07646 -0.37443 2 2S -1.15917 -1.22790 -0.14936 -1.12828 3 3PX 0.00000 0.00000 0.00000 0.00000 4 3PY 0.57327 0.72179 0.59124 0.62476 5 3PZ -0.57200 -0.60968 0.75471 -0.27589 6 2 H 1S -0.67436 1.36688 -0.07646 -0.37443 7 2S -1.15917 1.22790 -0.14936 -1.12828 8 3PX 0.00000 0.00000 0.00000 0.00000 9 3PY -0.57327 0.72179 -0.59124 -0.62476 10 3PZ -0.57200 0.60968 0.75471 -0.27589 11 3 Si 1S -0.06956 0.00000 -0.02825 0.15204 12 2S 0.63779 0.00000 0.13407 -0.19977 13 2PX 0.00000 0.00000 0.00000 0.00000 14 2PY 0.00000 0.11599 0.00000 0.00000 15 2PZ -0.10015 0.00000 0.03594 -0.07465 16 3S -1.33716 0.00000 -1.27257 9.23981 17 3PX 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 2.50075 0.00000 0.00000 19 3PZ -1.05010 0.00000 -0.65568 -0.92636 20 4S 0.96711 0.00000 0.27934 -0.21739 21 4PX 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00000 0.03578 0.00000 0.00000 23 4PZ -0.15910 0.00000 0.09267 -0.18501 24 5XX 0.80703 0.00000 0.52701 -3.44739 25 5YY 1.99660 0.00000 -0.11080 -2.79472 26 5ZZ 1.23268 0.00000 1.36694 -2.96099 27 5XY 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 -1.48512 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.37538 2 2S 0.23745 0.17431 3 3PX 0.00000 0.00000 0.00000 4 3PY -0.03475 -0.02158 0.00000 0.00335 5 3PZ 0.02467 0.01457 0.00000 -0.00226 0.00191 6 2 H 1S -0.04019 -0.07481 0.00000 0.00031 -0.00841 7 2S -0.07481 -0.06203 0.00000 0.00435 -0.00992 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY -0.00031 -0.00435 0.00000 -0.00029 -0.00062 10 3PZ -0.00841 -0.00992 0.00000 0.00062 -0.00080 11 3 Si 1S 0.02450 0.01169 0.00000 -0.00118 0.00112 12 2S -0.13543 -0.04581 0.00000 0.00842 -0.00703 13 2PX 0.00000 0.00000 0.00250 0.00000 0.00000 14 2PY -0.12869 -0.13813 0.00000 0.00086 -0.00154 15 2PZ 0.08520 0.09521 0.00000 -0.00152 -0.00224 16 3S 0.18555 -0.00256 0.00000 -0.01702 0.01789 17 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 18 3PY 0.25261 0.18991 0.00000 -0.02129 0.02009 19 3PZ -0.19039 -0.16720 0.00000 0.02149 -0.00212 20 4S -0.04277 -0.09973 0.00000 0.00630 0.00544 21 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 22 4PY 0.02285 0.01736 0.00000 -0.00188 0.00178 23 4PZ -0.07558 -0.08796 0.00000 0.00895 0.00123 24 5XX -0.02620 -0.01738 0.00000 0.00289 -0.00085 25 5YY 0.00394 0.00349 0.00000 -0.00029 0.00000 26 5ZZ 0.00340 0.01055 0.00000 -0.00045 -0.00071 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ -0.05178 -0.03930 0.00000 0.00427 -0.00404 6 7 8 9 10 6 2 H 1S 0.37538 7 2S 0.23745 0.17431 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.03475 0.02158 0.00000 0.00335 10 3PZ 0.02467 0.01457 0.00000 0.00226 0.00191 11 3 Si 1S 0.02450 0.01169 0.00000 0.00118 0.00112 12 2S -0.13543 -0.04581 0.00000 -0.00842 -0.00703 13 2PX 0.00000 0.00000 0.00250 0.00000 0.00000 14 2PY 0.12869 0.13813 0.00000 0.00086 0.00154 15 2PZ 0.08520 0.09521 0.00000 0.00152 -0.00224 16 3S 0.18555 -0.00256 0.00000 0.01702 0.01789 17 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 18 3PY -0.25261 -0.18991 0.00000 -0.02129 -0.02009 19 3PZ -0.19039 -0.16720 0.00000 -0.02149 -0.00212 20 4S -0.04277 -0.09973 0.00000 -0.00630 0.00544 21 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 22 4PY -0.02285 -0.01736 0.00000 -0.00188 -0.00178 23 4PZ -0.07558 -0.08796 0.00000 -0.00895 0.00123 24 5XX -0.02620 -0.01738 0.00000 -0.00289 -0.00085 25 5YY 0.00394 0.00349 0.00000 0.00029 0.00000 26 5ZZ 0.00340 0.01055 0.00000 0.00045 -0.00071 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.05178 0.03930 0.00000 0.00427 0.00404 11 12 13 14 15 11 3 Si 1S 2.13936 12 2S -0.56925 2.32460 13 2PX 0.00000 0.00000 1.96269 14 2PY 0.00000 0.00000 0.00000 2.08090 15 2PZ 0.00133 -0.01593 0.00000 0.00000 2.07869 16 3S -0.02105 -0.22208 0.00000 0.00000 -0.03651 17 3PX 0.00000 0.00000 0.06767 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.16139 0.00000 19 3PZ 0.00841 -0.01694 0.00000 0.00000 -0.20211 20 4S 0.04810 -0.18455 0.00000 0.00000 -0.18221 21 4PX 0.00000 0.00000 -0.02097 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.02355 0.00000 23 4PZ 0.01805 -0.06871 0.00000 0.00000 -0.14965 24 5XX 0.02938 -0.03347 0.00000 0.00000 -0.02517 25 5YY 0.03224 -0.05053 0.00000 0.00000 0.01341 26 5ZZ 0.02797 -0.03020 0.00000 0.00000 0.01762 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.00244 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.05143 0.00000 16 17 18 19 20 16 3S 0.73616 17 3PX 0.00000 0.00233 18 3PY 0.00000 0.00000 0.30711 19 3PZ 0.21517 0.00000 0.00000 0.56502 20 4S 0.39703 0.00000 0.00000 0.41459 0.39706 21 4PX 0.00000 -0.00072 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.02780 0.00000 0.00000 23 4PZ 0.20449 0.00000 0.00000 0.32251 0.26891 24 5XX -0.00413 0.00000 0.00000 0.05289 0.03195 25 5YY -0.00509 0.00000 0.00000 -0.00913 -0.00515 26 5ZZ -0.04784 0.00000 0.00000 -0.04317 -0.04129 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 -0.00008 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 -0.06299 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00022 22 4PY 0.00000 0.00256 23 4PZ 0.00000 0.00000 0.19555 24 5XX 0.00000 0.00000 0.02789 0.00672 25 5YY 0.00000 0.00000 -0.00480 0.00026 0.00156 26 5ZZ 0.00000 0.00000 -0.02798 -0.00200 0.00191 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00003 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 -0.00578 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00573 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01309 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.37538 2 2S 0.15631 0.17431 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00335 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00191 6 2 H 1S -0.00171 -0.01555 0.00000 -0.00002 0.00000 7 2S -0.01555 -0.03056 0.00000 -0.00055 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY -0.00002 -0.00055 0.00000 0.00002 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 3 Si 1S 0.00035 0.00035 0.00000 0.00002 0.00001 12 2S -0.01928 -0.01101 0.00000 -0.00153 -0.00090 13 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 14 2PY -0.01440 -0.00787 0.00000 -0.00011 -0.00022 15 2PZ -0.00674 -0.00384 0.00000 -0.00021 0.00008 16 3S 0.08158 -0.00188 0.00000 0.00262 0.00195 17 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 18 3PY 0.11920 0.07595 0.00000 -0.00003 0.00386 19 3PZ 0.06349 0.04726 0.00000 0.00413 -0.00029 20 4S -0.01507 -0.07612 0.00000 -0.00036 0.00022 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00599 0.00739 0.00000 -0.00018 0.00005 23 4PZ 0.01400 0.02645 0.00000 0.00028 0.00014 24 5XX -0.00432 -0.00827 0.00000 -0.00026 -0.00006 25 5YY 0.00194 0.00197 0.00000 -0.00001 0.00000 26 5ZZ 0.00112 0.00549 0.00000 0.00011 0.00010 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.02081 0.00428 0.00000 0.00047 -0.00047 6 7 8 9 10 6 2 H 1S 0.37538 7 2S 0.15631 0.17431 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00335 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00191 11 3 Si 1S 0.00035 0.00035 0.00000 0.00002 0.00001 12 2S -0.01928 -0.01101 0.00000 -0.00153 -0.00090 13 2PX 0.00000 0.00000 0.00016 0.00000 0.00000 14 2PY -0.01440 -0.00787 0.00000 -0.00011 -0.00022 15 2PZ -0.00674 -0.00384 0.00000 -0.00021 0.00008 16 3S 0.08158 -0.00188 0.00000 0.00262 0.00195 17 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 18 3PY 0.11920 0.07595 0.00000 -0.00003 0.00386 19 3PZ 0.06349 0.04726 0.00000 0.00413 -0.00029 20 4S -0.01507 -0.07612 0.00000 -0.00036 0.00022 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00599 0.00739 0.00000 -0.00018 0.00005 23 4PZ 0.01400 0.02645 0.00000 0.00028 0.00014 24 5XX -0.00432 -0.00827 0.00000 -0.00026 -0.00006 25 5YY 0.00194 0.00197 0.00000 -0.00001 0.00000 26 5ZZ 0.00112 0.00549 0.00000 0.00011 0.00010 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.02081 0.00428 0.00000 0.00047 -0.00047 11 12 13 14 15 11 3 Si 1S 2.13936 12 2S -0.14360 2.32460 13 2PX 0.00000 0.00000 1.96269 14 2PY 0.00000 0.00000 0.00000 2.08090 15 2PZ 0.00000 0.00000 0.00000 0.00000 2.07869 16 3S -0.00008 -0.06254 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.01895 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.04519 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05659 20 4S 0.00141 -0.04471 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 -0.00147 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.00165 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01049 24 5XX 0.00006 -0.00525 0.00000 0.00000 0.00000 25 5YY 0.00007 -0.00793 0.00000 0.00000 0.00000 26 5ZZ 0.00006 -0.00474 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 3S 0.73616 17 3PX 0.00000 0.00233 18 3PY 0.00000 0.00000 0.30711 19 3PZ 0.00000 0.00000 0.00000 0.56502 20 4S 0.33363 0.00000 0.00000 0.00000 0.39706 21 4PX 0.00000 -0.00048 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.01836 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.21295 0.00000 24 5XX -0.00303 0.00000 0.00000 0.00000 0.01878 25 5YY -0.00374 0.00000 0.00000 0.00000 -0.00303 26 5ZZ -0.03513 0.00000 0.00000 0.00000 -0.02428 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00022 22 4PY 0.00000 0.00256 23 4PZ 0.00000 0.00000 0.19555 24 5XX 0.00000 0.00000 0.00000 0.00672 25 5YY 0.00000 0.00000 0.00000 0.00009 0.00156 26 5ZZ 0.00000 0.00000 0.00000 -0.00067 0.00064 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00573 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01309 Gross orbital populations: 1 1 1 H 1S 0.76308 2 2S 0.34410 3 3PX 0.00019 4 3PY 0.00774 5 3PZ 0.00638 6 2 H 1S 0.76308 7 2S 0.34410 8 3PX 0.00019 9 3PY 0.00774 10 3PZ 0.00638 11 3 Si 1S 1.99876 12 2S 1.99038 13 2PX 1.98050 14 2PY 1.98885 15 2PZ 1.99019 16 3S 1.13382 17 3PX 0.02085 18 3PY 0.67824 19 3PZ 0.95056 20 4S 0.49622 21 4PX -0.00173 22 4PY 0.04577 23 4PZ 0.47974 24 5XX -0.00911 25 5YY -0.00453 26 5ZZ -0.04474 27 5XY 0.00000 28 5XZ 0.00000 29 5YZ 0.06327 Condensed to atoms (all electrons): 1 2 3 1 H 0.867565 -0.064494 0.318416 2 H -0.064494 0.867565 0.318416 3 Si 0.318416 0.318416 13.120195 Mulliken charges: 1 1 H -0.121487 2 H -0.121487 3 Si 0.242973 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 Si 0.000000 Electronic spatial extent (au): = 38.3276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2840 Tot= 2.2840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0099 YY= -14.2754 ZZ= -17.7821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3459 YY= 0.0804 ZZ= -3.4263 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -8.1898 XYY= 0.0000 XXY= 0.0000 XXZ= -2.6668 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6261 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.2356 YYYY= -26.0680 ZZZZ= -39.0402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.6697 XXZZ= -8.8573 YYZZ= -10.9827 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.577183109159D+01 E-N=-7.240490812832D+02 KE= 2.917113131376D+02 Symmetry A1 KE= 2.402607606263D+02 Symmetry A2 KE= 5.555934322761D-35 Symmetry B1 KE= 2.425540705711D+01 Symmetry B2 KE= 2.719514545417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.063933 92.101527 2 (A1)--O -5.272441 13.050512 3 (B2)--O -3.631883 12.035538 4 (B1)--O -3.627282 12.127704 5 (A1)--O -3.620188 12.092177 6 (A1)--O -0.610447 1.767321 7 (B2)--O -0.418785 1.562034 8 (A1)--O -0.198466 1.118844 9 (B1)--V -0.116939 0.931410 10 (A1)--V 0.070874 0.485756 11 (B2)--V 0.083997 0.423737 12 (A1)--V 0.239062 1.394108 13 (B1)--V 0.250353 1.527890 14 (B2)--V 0.302129 1.600998 15 (A1)--V 0.318068 1.589330 16 (A2)--V 0.541582 1.578138 17 (A1)--V 0.565773 1.579131 18 (B1)--V 0.577130 1.579974 19 (B2)--V 0.613405 1.452060 20 (A1)--V 0.652674 1.523792 21 (A1)--V 1.502217 3.125800 22 (B2)--V 1.956406 3.618066 23 (B2)--V 2.020745 3.197916 24 (A2)--V 2.295913 3.326662 25 (B1)--V 2.333058 3.376850 26 (A1)--V 2.479373 5.313337 27 (B2)--V 2.540196 4.038080 28 (A1)--V 2.819415 3.980542 29 (A1)--V 3.125775 7.252956 Total kinetic energy from orbitals= 2.917113131376D+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: H2Si optimisation Storage needed: 2759 in NPA, 3479 in NBO ( 268435393 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.35560 -0.22875 2 H 1 S Ryd( 2S) 0.00118 0.60359 3 H 1 px Ryd( 2p) 0.00000 2.17400 4 H 1 py Ryd( 2p) 0.00354 2.39790 5 H 1 pz Ryd( 2p) 0.00180 2.29854 6 H 2 S Val( 1S) 1.35560 -0.22875 7 H 2 S Ryd( 2S) 0.00118 0.60359 8 H 2 px Ryd( 2p) 0.00000 2.17400 9 H 2 py Ryd( 2p) 0.00354 2.39790 10 H 2 pz Ryd( 2p) 0.00180 2.29854 11 Si 3 S Cor( 1S) 2.00000 -64.94008 12 Si 3 S Cor( 2S) 1.99856 -6.03115 13 Si 3 S Val( 3S) 1.25966 -0.25053 14 Si 3 S Ryd( 4S) 0.04274 0.15904 15 Si 3 S Ryd( 5S) 0.00001 2.90840 16 Si 3 px Cor( 2p) 1.99673 -3.62150 17 Si 3 px Val( 3p) 0.00323 -0.10878 18 Si 3 px Ryd( 4p) 0.00003 0.24026 19 Si 3 py Cor( 2p) 1.99792 -3.59946 20 Si 3 py Val( 3p) 0.55843 0.13303 21 Si 3 py Ryd( 4p) 0.01259 0.33369 22 Si 3 pz Cor( 2p) 1.99818 -3.60237 23 Si 3 pz Val( 3p) 1.38377 0.00954 24 Si 3 pz Ryd( 4p) 0.01197 0.29589 25 Si 3 dxy Ryd( 3d) 0.00000 0.72626 26 Si 3 dxz Ryd( 3d) 0.00001 0.66957 27 Si 3 dyz Ryd( 3d) 0.00575 1.86736 28 Si 3 dx2y2 Ryd( 3d) 0.00208 1.24913 29 Si 3 dz2 Ryd( 3d) 0.00410 0.79888 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Si 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.36212 0.00000 1.35560 0.00653 1.36212 H 2 -0.36212 0.00000 1.35560 0.00653 1.36212 Si 3 0.72425 9.99139 3.20509 0.07927 13.27575 ======================================================================= * Total * 0.00000 9.99139 5.91629 0.09232 16.00000 Natural Population -------------------------------------------------------- Core 9.99139 ( 99.9139% of 10) Valence 5.91629 ( 98.6048% of 6) Natural Minimal Basis 15.90768 ( 99.4230% of 16) Natural Rydberg Basis 0.09232 ( 0.5770% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.36)2p( 0.01) H 2 1S( 1.36)2p( 0.01) Si 3 [core]3S( 1.26)3p( 1.95)4S( 0.04)3d( 0.01)4p( 0.02) 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 15.98379 0.01621 5 2 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 4 low occupancy (<1.9990e) core orbitals found on Si 3 -------------------------------------------------------- Core 9.99139 ( 99.914% of 10) Valence Lewis 5.99240 ( 99.873% of 6) ================== ============================ Total Lewis 15.98379 ( 99.899% of 16) ----------------------------------------------------- Valence non-Lewis 0.01188 ( 0.074% of 16) Rydberg non-Lewis 0.00433 ( 0.027% of 16) ================== ============================ Total non-Lewis 0.01621 ( 0.101% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99739) BD ( 1) H 1 -Si 3 ( 68.04%) 0.8248* H 1 s( 99.66%)p 0.00( 0.34%) 0.9983 0.0003 0.0000 -0.0486 0.0326 ( 31.96%) 0.5654*Si 3 s( 29.33%)p 2.39( 70.04%)d 0.02( 0.63%) 0.0000 0.0000 0.5219 -0.1448 0.0001 0.0000 0.0000 0.0000 0.0000 0.6958 -0.1043 0.0000 -0.4521 0.0316 0.0000 0.0000 -0.0704 -0.0323 0.0161 2. (1.99739) BD ( 1) H 2 -Si 3 ( 68.04%) 0.8248* H 2 s( 99.66%)p 0.00( 0.34%) 0.9983 0.0003 0.0000 0.0486 0.0326 ( 31.96%) 0.5654*Si 3 s( 29.33%)p 2.39( 70.04%)d 0.02( 0.63%) 0.0000 0.0000 0.5219 -0.1448 0.0001 0.0000 0.0000 0.0000 0.0000 -0.6958 0.1043 0.0000 -0.4521 0.0316 0.0000 0.0000 0.0704 -0.0323 0.0161 3. (2.00000) CR ( 1)Si 3 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 4. (1.99856) CR ( 2)Si 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99673) CR ( 3)Si 3 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 6. (1.99791) CR ( 4)Si 3 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 7. (1.99818) CR ( 5)Si 3 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 8. (1.99762) LP ( 1)Si 3 s( 44.47%)p 1.24( 55.32%)d 0.00( 0.21%) 0.0000 0.0003 0.6619 0.0808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7404 0.0705 0.0000 0.0000 0.0000 0.0169 -0.0432 9. (0.00326) LP*( 2)Si 3 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9949 -0.0930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 0.0000 10. (0.00149) RY*( 1) H 1 s( 77.07%)p 0.30( 22.93%) 0.0049 0.8779 0.0000 0.3353 0.3419 11. (0.00017) RY*( 2) H 1 s( 3.50%)p27.58( 96.50%) 0.0497 0.1803 0.0000 0.4286 -0.8839 12. (0.00012) RY*( 3) H 1 s( 19.78%)p 4.06( 80.22%) -0.0306 0.4437 0.0000 -0.8376 -0.3173 13. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00149) RY*( 1) H 2 s( 77.07%)p 0.30( 22.93%) 0.0049 0.8779 0.0000 -0.3353 0.3419 15. (0.00017) RY*( 2) H 2 s( 3.50%)p27.58( 96.50%) 0.0497 0.1803 0.0000 -0.4286 -0.8839 16. (0.00012) RY*( 3) H 2 s( 19.78%)p 4.06( 80.22%) -0.0306 0.4437 0.0000 0.8376 -0.3173 17. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00069) RY*( 1)Si 3 s( 1.09%)p85.69( 93.64%)d 4.82( 5.26%) 0.0000 0.0000 0.0767 -0.0684 -0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 -0.9671 0.0000 0.0000 0.0000 0.1785 0.1441 19. (0.00005) RY*( 2)Si 3 s( 76.55%)p 0.04( 2.99%)d 0.27( 20.46%) 20. (0.00002) RY*( 3)Si 3 s( 0.00%)p 1.00( 44.36%)d 1.25( 55.64%) 21. (0.00000) RY*( 4)Si 3 s( 0.00%)p 1.00( 56.63%)d 0.77( 43.37%) 22. (0.00000) RY*( 5)Si 3 s( 99.22%)p 0.01( 0.78%)d 0.00( 0.00%) 23. (0.00000) RY*( 6)Si 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Si 3 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 25. (0.00000) RY*( 8)Si 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 9)Si 3 s( 18.67%)p 0.20( 3.81%)d 4.15( 77.52%) 27. (0.00000) RY*(10)Si 3 s( 1.34%)p 1.77( 2.38%)d71.77( 96.28%) 28. (0.00431) BD*( 1) H 1 -Si 3 ( 31.96%) 0.5654* H 1 s( 99.66%)p 0.00( 0.34%) -0.9983 -0.0003 0.0000 0.0486 -0.0326 ( 68.04%) -0.8248*Si 3 s( 29.33%)p 2.39( 70.04%)d 0.02( 0.63%) 0.0000 0.0000 -0.5219 0.1448 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6958 0.1043 0.0000 0.4521 -0.0316 0.0000 0.0000 0.0704 0.0323 -0.0161 29. (0.00431) BD*( 1) H 2 -Si 3 ( 31.96%) 0.5654* H 2 s( 99.66%)p 0.00( 0.34%) -0.9983 -0.0003 0.0000 -0.0486 -0.0326 ( 68.04%) -0.8248*Si 3 s( 29.33%)p 2.39( 70.04%)d 0.02( 0.63%) 0.0000 0.0000 -0.5219 0.1448 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6958 -0.1043 0.0000 0.4521 -0.0316 0.0000 0.0000 -0.0704 0.0323 -0.0161 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 ======================================================================================== 8. LP ( 1)Si 3 -- -- 0.0 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) H 1 -Si 3 / 29. BD*( 1) H 2 -Si 3 1.78 1.26 0.042 2. BD ( 1) H 2 -Si 3 / 28. BD*( 1) H 1 -Si 3 1.78 1.26 0.042 4. CR ( 2)Si 3 / 10. RY*( 1) H 1 0.58 7.02 0.057 4. CR ( 2)Si 3 / 14. RY*( 1) H 2 0.58 7.02 0.057 4. CR ( 2)Si 3 / 18. RY*( 1)Si 3 2.35 6.41 0.109 5. CR ( 3)Si 3 / 9. LP*( 2)Si 3 7.24 3.53 0.143 6. CR ( 4)Si 3 / 28. BD*( 1) H 1 -Si 3 3.13 4.22 0.103 6. CR ( 4)Si 3 / 29. BD*( 1) H 2 -Si 3 3.13 4.22 0.103 7. CR ( 5)Si 3 / 28. BD*( 1) H 1 -Si 3 2.15 4.22 0.085 7. CR ( 5)Si 3 / 29. BD*( 1) H 2 -Si 3 2.15 4.22 0.085 8. LP ( 1)Si 3 / 10. RY*( 1) H 1 0.71 1.33 0.027 8. LP ( 1)Si 3 / 12. RY*( 3) H 1 0.54 2.37 0.032 8. LP ( 1)Si 3 / 14. RY*( 1) H 2 0.71 1.33 0.027 8. LP ( 1)Si 3 / 16. RY*( 3) H 2 0.54 2.37 0.032 8. LP ( 1)Si 3 / 18. RY*( 1)Si 3 0.77 0.72 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Si) 1. BD ( 1) H 1 -Si 3 1.99739 -0.64269 29(g) 2. BD ( 1) H 2 -Si 3 1.99739 -0.64269 28(g) 3. CR ( 1)Si 3 2.00000 -64.94006 4. CR ( 2)Si 3 1.99856 -6.03065 18(g),10(v),14(v) 5. CR ( 3)Si 3 1.99673 -3.62150 9(g) 6. CR ( 4)Si 3 1.99791 -3.59946 28(g),29(g) 7. CR ( 5)Si 3 1.99818 -3.60237 28(g),29(g) 8. LP ( 1)Si 3 1.99762 -0.34082 18(g),10(v),14(v),12(v) 16(v) 9. LP*( 2)Si 3 0.00326 -0.09441 10. RY*( 1) H 1 0.00149 0.98512 11. RY*( 2) H 1 0.00017 2.29641 12. RY*( 3) H 1 0.00012 2.02964 13. RY*( 4) H 1 0.00000 2.17400 14. RY*( 1) H 2 0.00149 0.98512 15. RY*( 2) H 2 0.00017 2.29641 16. RY*( 3) H 2 0.00012 2.02964 17. RY*( 4) H 2 0.00000 2.17400 18. RY*( 1)Si 3 0.00069 0.37882 19. RY*( 2)Si 3 0.00005 0.68553 20. RY*( 3)Si 3 0.00002 1.30265 21. RY*( 4)Si 3 0.00000 0.76136 22. RY*( 5)Si 3 0.00000 2.47824 23. RY*( 6)Si 3 0.00000 0.72626 24. RY*( 7)Si 3 0.00000 0.67013 25. RY*( 8)Si 3 0.00000 0.22534 26. RY*( 9)Si 3 0.00000 1.03517 27. RY*( 10)Si 3 0.00000 0.77387 28. BD*( 1) H 1 -Si 3 0.00431 0.61735 29. BD*( 1) H 2 -Si 3 0.00431 0.61735 ------------------------------- Total Lewis 15.98379 ( 99.8987%) Valence non-Lewis 0.01188 ( 0.0742%) Rydberg non-Lewis 0.00433 ( 0.0271%) ------------------------------- Total unit 1 16.00000 (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 1 0.681004102 0.015024129 0.000000000 2 1 -0.213161476 0.646957878 0.000000000 3 14 -0.467842626 -0.661982007 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.681004102 RMS 0.419666736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.681004102 RMS 0.556260147 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 A1 R1 1.12792 R2 0.00000 1.12792 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 1.12792 1.12792 RFO step: Lambda=-5.52882691D-01 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.13909868 RMS(Int)= 0.00952406 Iteration 2 RMS(Cart)= 0.00779598 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.68100 0.00000 0.21166 0.21166 2.02580 R2 1.81414 0.68100 0.00000 0.21166 0.21166 2.02580 A1 1.91114 -0.02726 0.00000 -0.01997 -0.01997 1.89116 Item Value Threshold Converged? Maximum Force 0.681004 0.000450 NO RMS Force 0.556260 0.000300 NO Maximum Displacement 0.158224 0.001800 NO RMS Displacement 0.146870 0.001200 NO Predicted change in Energy=-2.382657D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.352556 0.233927 0.000000 2 1 0 -4.772243 1.237262 0.000000 3 14 0 -4.424509 0.223221 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 1.738445 0.000000 3 Si 1.072006 1.072006 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.869223 -0.548988 2 1 0 0.000000 -0.869223 -0.548988 3 14 0 0.000000 0.000000 0.078427 --------------------------------------------------------------------- Rotational constants (GHZ): 682.8195420 331.8486080 223.3170663 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 14.1261074279 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.79D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.367968978 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.9978 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 1 0.399140204 0.019283340 0.000000000 2 1 -0.115058463 0.382683028 0.000000000 3 14 -0.284081741 -0.401966368 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.401966368 RMS 0.249810794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.399312873 RMS 0.326528079 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= -2.24D-01 DEPred=-2.38D-01 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.42D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.23016 R2 0.10224 1.23016 A1 0.01636 0.01636 0.16002 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13330105 RMS(Int)= 0.18208746 Iteration 2 RMS(Cart)= 0.14118296 RMS(Int)= 0.01877506 Iteration 3 RMS(Cart)= 0.01624951 RMS(Int)= 0.00000161 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02580 0.39931 0.42332 0.00000 0.42332 2.44912 R2 2.02580 0.39931 0.42332 0.00000 0.42332 2.44912 A1 1.89116 -0.03099 -0.03995 0.00000 -0.03995 1.85122 Item Value Threshold Converged? Maximum Force 0.399313 0.000450 NO RMS Force 0.326528 0.000300 NO Maximum Displacement 0.311846 0.001800 NO RMS Displacement 0.290077 0.001200 NO Predicted change in Energy=-1.009707D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.187535 0.179321 0.000000 2 1 0 -4.878802 1.374591 0.000000 3 14 0 -4.482972 0.140498 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.071003 0.000000 3 Si 1.296019 1.296019 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.035502 -0.681940 2 1 0 0.000000 -1.035502 -0.681940 3 14 0 0.000000 0.000000 0.097420 --------------------------------------------------------------------- Rotational constants (GHZ): 442.5270281 233.8300965 152.9903862 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 11.6881896080 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.91D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.568314616 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0016 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 1 0.113583725 0.018050149 0.000000000 2 1 -0.020900208 0.113093996 0.000000000 3 14 -0.092683518 -0.131144145 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.131144145 RMS 0.076189210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114073452 RMS 0.095413182 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 2 3 The second derivative matrix: R1 R2 A1 R1 0.90149 R2 -0.22643 0.90149 A1 0.01330 0.01330 0.16000 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68179. Iteration 1 RMS(Cart)= 0.12541501 RMS(Int)= 0.41735184 Iteration 2 RMS(Cart)= 0.13828114 RMS(Int)= 0.25403807 Iteration 3 RMS(Cart)= 0.14005990 RMS(Int)= 0.09073865 Iteration 4 RMS(Cart)= 0.07789802 RMS(Int)= 0.00000049 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44912 0.11407 0.71194 0.00000 0.71194 3.16106 R2 2.44912 0.11407 0.71194 0.00000 0.71194 3.16106 A1 1.85122 -0.03585 -0.06718 0.00000 -0.06718 1.78403 Item Value Threshold Converged? Maximum Force 0.114073 0.000450 NO RMS Force 0.095413 0.000300 NO Maximum Displacement 0.509708 0.001800 NO RMS Displacement 0.476737 0.001200 NO Predicted change in Energy=-1.764170D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.917809 0.099261 0.000000 2 1 0 -5.044306 1.602121 0.000000 3 14 0 -4.587194 -0.006973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.603954 0.000000 3 Si 1.672762 1.672762 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.301977 -0.918954 2 1 0 0.000000 -1.301977 -0.918954 3 14 0 0.000000 0.000000 0.131279 --------------------------------------------------------------------- Rotational constants (GHZ): 243.6939661 147.9092491 92.0436558 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.0610023031 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.92D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.603066865 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.030899360 0.007416508 0.000000000 2 1 0.017305526 -0.026651337 0.000000000 3 14 0.013593833 0.019234830 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030899360 RMS 0.016912589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030365976 RMS 0.030112767 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 A1 R1 0.66555 R2 -0.46237 0.66555 A1 0.00316 0.00316 0.16009 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15963 0.20364 1.12792 RFO step: Lambda=-5.28195888D-03 EMin= 1.59629971D-01 Quartic linear search produced a step of -0.37930. Iteration 1 RMS(Cart)= 0.25277478 RMS(Int)= 0.06872075 Iteration 2 RMS(Cart)= 0.05242619 RMS(Int)= 0.00017003 Iteration 3 RMS(Cart)= 0.00028812 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.11D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16106 -0.03037 -0.27004 -0.00398 -0.27402 2.88705 R2 3.16106 -0.03037 -0.27004 -0.00398 -0.27402 2.88705 A1 1.78403 -0.02960 0.02548 -0.17845 -0.15297 1.63106 Item Value Threshold Converged? Maximum Force 0.030366 0.000450 NO RMS Force 0.030113 0.000300 NO Maximum Displacement 0.293728 0.001800 NO RMS Displacement 0.292605 0.001200 NO Predicted change in Energy=-3.775781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.073243 0.207895 0.000000 2 1 0 -4.890019 1.491865 0.000000 3 14 0 -4.586047 -0.005350 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.224691 0.000000 3 Si 1.527760 1.527760 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.112346 -0.916345 2 1 0 0.000000 -1.112346 -0.916345 3 14 0 0.000000 0.000000 0.130906 --------------------------------------------------------------------- Rotational constants (GHZ): 245.0832218 202.6387409 110.9245461 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9363558754 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.615142402 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0036 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 1 0.000122733 0.002182828 0.000000000 2 1 0.002016655 0.000844337 0.000000000 3 14 -0.002139389 -0.003027165 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027165 RMS 0.001609013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006190780 RMS 0.003591150 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.21D-02 DEPred=-3.78D-03 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 8.4853D-01 1.2498D+00 Trust test= 3.20D+00 RLast= 4.17D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.62124 R2 -0.50667 0.62124 A1 -0.00393 -0.00393 0.16711 ITU= 1 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11399 0.16769 1.12792 RFO step: Lambda=-2.09392551D-04 EMin= 1.13986955D-01 Quartic linear search produced a step of 0.02562. Iteration 1 RMS(Cart)= 0.03225456 RMS(Int)= 0.00037501 Iteration 2 RMS(Cart)= 0.00038543 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88705 0.00043 -0.00702 0.01210 0.00508 2.89213 R2 2.88705 0.00043 -0.00702 0.01210 0.00508 2.89213 A1 1.63106 -0.00619 -0.00392 -0.03185 -0.03577 1.59529 Item Value Threshold Converged? Maximum Force 0.006191 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.034061 0.001800 NO RMS Displacement 0.032510 0.001200 NO Predicted change in Energy=-1.144795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.082956 0.223576 0.000000 2 1 0 -4.871994 1.487944 0.000000 3 14 0 -4.594359 -0.017110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.190727 0.000000 3 Si 1.530448 1.530448 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.095364 -0.935247 2 1 0 0.000000 -1.095364 -0.935247 3 14 0 0.000000 0.000000 0.133607 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2768478 208.9707596 110.6724736 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9230099947 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.615262105 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0036 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 1 -0.000168435 0.000117500 0.000000000 2 1 0.000166985 -0.000119552 0.000000000 3 14 0.000001450 0.000002052 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168435 RMS 0.000096816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412207 RMS 0.000266858 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.20D-04 DEPred=-1.14D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.4270D+00 1.0945D-01 Trust test= 1.05D+00 RLast= 3.65D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.62072 R2 -0.50720 0.62072 A1 0.00007 0.00007 0.16158 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11351 0.16158 1.12792 RFO step: Lambda=-6.11383455D-07 EMin= 1.13514655D-01 Quartic linear search produced a step of 0.06193. Iteration 1 RMS(Cart)= 0.00296599 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89213 -0.00015 0.00031 -0.00162 -0.00130 2.89082 R2 2.89213 -0.00015 0.00031 -0.00162 -0.00130 2.89082 A1 1.59529 -0.00041 -0.00222 -0.00032 -0.00254 1.59276 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000267 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-7.179160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.084292 0.224890 0.000000 2 1 0 -4.870309 1.487123 0.000000 3 14 0 -4.594708 -0.017604 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.187028 0.000000 3 Si 1.529758 1.529758 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.093514 -0.936040 2 1 0 0.000000 -1.093514 -0.936040 3 14 0 0.000000 0.000000 0.133720 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8784582 209.6783339 110.7820748 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9277845546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=980408. 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) = -290.615262706 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0036 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 1 0.000067977 0.000003387 0.000000000 2 1 -0.000019499 0.000065209 0.000000000 3 14 -0.000048479 -0.000068596 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068596 RMS 0.000042584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067655 RMS 0.000056615 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -6.01D-07 DEPred=-7.18D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 3.14D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.63248 R2 -0.49544 0.63248 A1 0.01453 0.01453 0.15602 ITU= 0 1 1 0 Eigenvalues --- 0.12389 0.16917 1.12792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.53314003D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86108 0.13892 Iteration 1 RMS(Cart)= 0.00035210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.51D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89082 0.00007 0.00018 0.00031 0.00049 2.89131 R2 2.89082 0.00007 0.00018 0.00031 0.00049 2.89131 A1 1.59276 0.00002 0.00035 -0.00031 0.00005 1.59280 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.356767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5298 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0001 ! ! A1 A(1,3,2) 91.2582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.084292 0.224890 0.000000 2 1 0 -4.870309 1.487123 0.000000 3 14 0 -4.594708 -0.017604 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.187028 0.000000 3 Si 1.529758 1.529758 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.093514 -0.936040 2 1 0 0.000000 -1.093514 -0.936040 3 14 0 0.000000 0.000000 0.133720 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8784582 209.6783339 110.7820748 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.15210 -5.29986 -3.66417 -3.65546 -3.65267 Alpha occ. eigenvalues -- -0.50832 -0.32829 -0.24183 Alpha virt. eigenvalues -- -0.11895 0.03702 0.11013 0.16280 0.23423 Alpha virt. eigenvalues -- 0.24999 0.25259 0.57063 0.57103 0.57682 Alpha virt. eigenvalues -- 0.65156 0.68331 0.98319 1.08276 2.02746 Alpha virt. eigenvalues -- 2.06811 2.12197 2.16968 2.52328 2.66903 Alpha virt. eigenvalues -- 3.02640 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -66.15210 -5.29986 -3.66417 -3.65546 -3.65267 1 1 H 1S 0.00021 -0.00087 0.00000 -0.00086 0.00053 2 2S -0.00010 0.00082 0.00000 -0.00026 0.00117 3 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 4 3PY 0.00008 -0.00012 0.00000 -0.00018 -0.00012 5 3PZ -0.00009 0.00013 0.00000 -0.00017 -0.00035 6 2 H 1S 0.00021 -0.00087 0.00000 0.00086 0.00053 7 2S -0.00010 0.00082 0.00000 0.00026 0.00117 8 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 9 3PY -0.00008 0.00012 0.00000 -0.00018 0.00012 10 3PZ -0.00009 0.00013 0.00000 0.00017 -0.00035 11 3 Si 1S 0.99661 -0.26812 0.00000 0.00000 -0.00216 12 2S 0.01287 1.02372 0.00000 0.00000 0.00857 13 2PX 0.00000 0.00000 0.99157 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.99170 0.00000 15 2PZ -0.00006 -0.00778 0.00000 0.00000 0.99182 16 3S -0.02733 0.07569 0.00000 0.00000 -0.00074 17 3PX 0.00000 0.00000 0.03133 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.03080 0.00000 19 3PZ 0.00000 -0.00063 0.00000 0.00000 0.03023 20 4S 0.00457 -0.01698 0.00000 0.00000 -0.00190 21 4PX 0.00000 0.00000 -0.00921 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.00817 0.00000 23 4PZ 0.00002 0.00047 0.00000 0.00000 -0.00730 24 5XX 0.00956 -0.01801 0.00000 0.00000 0.00121 25 5YY 0.00955 -0.01849 0.00000 0.00000 0.00033 26 5ZZ 0.00954 -0.01875 0.00000 0.00000 -0.00093 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.00067 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 -0.00165 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V Eigenvalues -- -0.50832 -0.32829 -0.24183 -0.11895 0.03702 1 1 H 1S 0.16458 0.23947 -0.14240 0.00000 -0.14449 2 2S 0.12204 0.29806 -0.21930 0.00000 -0.80127 3 3PX 0.00000 0.00000 0.00000 0.01083 0.00000 4 3PY -0.00845 -0.00375 0.00528 0.00000 0.00542 5 3PZ 0.00786 0.00840 0.00190 0.00000 0.00470 6 2 H 1S 0.16458 -0.23947 -0.14240 0.00000 0.14449 7 2S 0.12204 -0.29806 -0.21930 0.00000 0.80127 8 3PX 0.00000 0.00000 0.00000 0.01083 0.00000 9 3PY 0.00845 -0.00375 -0.00528 0.00000 0.00542 10 3PZ 0.00786 -0.00840 0.00190 0.00000 -0.00470 11 3 Si 1S 0.05863 0.00000 0.03421 0.00000 0.00000 12 2S -0.27140 0.00000 -0.15651 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 -0.21798 0.00000 14 2PY 0.00000 -0.16431 0.00000 0.00000 -0.12688 15 2PZ 0.05799 0.00000 -0.17858 0.00000 0.00000 16 3S 0.59333 0.00000 0.39483 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.57464 0.00000 18 3PY 0.00000 0.39953 0.00000 0.00000 0.38272 19 3PZ -0.13385 0.00000 0.44977 0.00000 0.00000 20 4S 0.19648 0.00000 0.36380 0.00000 0.00000 21 4PX 0.00000 0.00000 0.00000 0.54144 0.00000 22 4PY 0.00000 0.10102 0.00000 0.00000 1.06698 23 4PZ -0.00246 0.00000 0.23610 0.00000 0.00000 24 5XX -0.03072 0.00000 0.03450 0.00000 0.00000 25 5YY -0.00041 0.00000 -0.02300 0.00000 0.00000 26 5ZZ -0.00284 0.00000 -0.04185 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.01219 0.00000 29 5YZ 0.00000 -0.08496 0.00000 0.00000 0.12516 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.11013 0.16280 0.23423 0.24999 0.25259 1 1 H 1S 0.13213 -0.05402 0.02588 0.00000 0.01219 2 2S 1.16251 -0.56577 -0.15051 0.00000 0.38371 3 3PX 0.00000 0.00000 0.00000 0.00575 0.00000 4 3PY 0.00875 0.01618 -0.01093 0.00000 0.01209 5 3PZ 0.00132 -0.01716 0.01624 0.00000 -0.00276 6 2 H 1S 0.13213 -0.05402 -0.02588 0.00000 0.01219 7 2S 1.16251 -0.56577 0.15051 0.00000 0.38371 8 3PX 0.00000 0.00000 0.00000 0.00575 0.00000 9 3PY -0.00875 -0.01618 -0.01093 0.00000 -0.01209 10 3PZ 0.00132 -0.01716 -0.01624 0.00000 -0.00276 11 3 Si 1S -0.03900 -0.05583 0.00000 0.00000 0.02187 12 2S 0.13640 0.03168 0.00000 0.00000 -0.00897 13 2PX 0.00000 0.00000 0.00000 -0.28664 0.00000 14 2PY 0.00000 0.00000 -0.28449 0.00000 0.00000 15 2PZ -0.08718 -0.07666 0.00000 0.00000 -0.27734 16 3S -0.68432 -1.64376 0.00000 0.00000 0.67216 17 3PX 0.00000 0.00000 0.00000 1.27615 0.00000 18 3PY 0.00000 0.00000 1.27384 0.00000 0.00000 19 3PZ 0.29611 0.34197 0.00000 0.00000 1.24216 20 4S -0.84218 2.30543 0.00000 0.00000 -1.08039 21 4PX 0.00000 0.00000 0.00000 -1.23531 0.00000 22 4PY 0.00000 0.00000 -1.10617 0.00000 0.00000 23 4PZ 1.24743 -0.96246 0.00000 0.00000 -0.80890 24 5XX -0.11580 0.12812 0.00000 0.00000 -0.06967 25 5YY 0.09921 0.00945 0.00000 0.00000 0.01246 26 5ZZ 0.06693 0.02176 0.00000 0.00000 -0.03329 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.01385 0.00000 29 5YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 17 18 19 20 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.57063 0.57103 0.57682 0.65156 0.68331 1 1 H 1S -0.01195 0.00000 0.00000 -0.36904 0.13435 2 2S 0.05959 0.00000 0.00000 1.12885 -1.09233 3 3PX 0.00000 0.05761 -0.05511 0.00000 0.00000 4 3PY -0.05222 0.00000 0.00000 0.02617 -0.01986 5 3PZ -0.05700 0.00000 0.00000 -0.02064 0.01481 6 2 H 1S -0.01195 0.00000 0.00000 0.36904 0.13435 7 2S 0.05959 0.00000 0.00000 -1.12885 -1.09233 8 3PX 0.00000 -0.05761 -0.05511 0.00000 0.00000 9 3PY 0.05222 0.00000 0.00000 0.02617 0.01986 10 3PZ -0.05700 0.00000 0.00000 0.02064 0.01481 11 3 Si 1S 0.00102 0.00000 0.00000 0.00000 -0.00552 12 2S -0.00099 0.00000 0.00000 0.00000 -0.02456 13 2PX 0.00000 0.00000 -0.00935 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 -0.04506 0.00000 15 2PZ -0.01170 0.00000 0.00000 0.00000 0.00147 16 3S 0.02931 0.00000 0.00000 0.00000 -0.29305 17 3PX 0.00000 0.00000 0.03554 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.10576 0.00000 19 3PZ 0.04853 0.00000 0.00000 0.00000 -0.06559 20 4S -0.08210 0.00000 0.00000 0.00000 1.40648 21 4PX 0.00000 0.00000 -0.00462 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.85878 0.00000 23 4PZ 0.03306 0.00000 0.00000 0.00000 -0.84174 24 5XX -0.04417 0.00000 0.00000 0.00000 -0.97760 25 5YY -0.82020 0.00000 0.00000 0.00000 0.56572 26 5ZZ 0.85913 0.00000 0.00000 0.00000 0.49774 27 5XY 0.00000 0.98441 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.98530 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.86961 0.00000 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.98319 1.08276 2.02746 2.06811 2.12197 1 1 H 1S -0.98582 0.92501 0.05478 0.00000 0.00000 2 2S 1.40325 -0.85837 -0.04383 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.71307 0.72081 4 3PY -0.01913 0.00452 0.56218 0.00000 0.00000 5 3PZ -0.00735 -0.04988 0.43501 0.00000 0.00000 6 2 H 1S -0.98582 -0.92501 -0.05478 0.00000 0.00000 7 2S 1.40325 0.85837 0.04383 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 -0.71307 0.72081 9 3PY 0.01913 0.00452 0.56218 0.00000 0.00000 10 3PZ -0.00735 0.04988 -0.43501 0.00000 0.00000 11 3 Si 1S 0.01733 0.00000 0.00000 0.00000 0.00000 12 2S -0.06838 0.00000 0.00000 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.00000 0.03191 14 2PY 0.00000 0.07748 0.01535 0.00000 0.00000 15 2PZ 0.07986 0.00000 0.00000 0.00000 0.00000 16 3S 0.33899 0.00000 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.10298 18 3PY 0.00000 -0.20865 -0.02457 0.00000 0.00000 19 3PZ -0.18940 0.00000 0.00000 0.00000 0.00000 20 4S -1.24398 0.00000 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 0.00000 0.00000 -0.08061 22 4PY 0.00000 0.36083 -0.07390 0.00000 0.00000 23 4PZ 0.77199 0.00000 0.00000 0.00000 0.00000 24 5XX -0.29792 0.00000 0.00000 0.00000 0.00000 25 5YY 0.09348 0.00000 0.00000 0.00000 0.00000 26 5ZZ 0.03857 0.00000 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 -0.23330 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.22762 29 5YZ 0.00000 0.61053 -0.03393 0.00000 0.00000 26 27 28 29 (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.16968 2.52328 2.66903 3.02640 1 1 H 1S -0.03560 -0.00628 0.09879 0.05117 2 2S 0.02383 -0.51706 0.41483 0.21391 3 3PX 0.00000 0.00000 0.00000 0.00000 4 3PY 0.38317 0.60085 -0.52666 -0.35679 5 3PZ 0.61289 -0.36682 0.65985 0.28246 6 2 H 1S -0.03560 -0.00628 -0.09879 0.05117 7 2S 0.02383 -0.51706 -0.41483 0.21391 8 3PX 0.00000 0.00000 0.00000 0.00000 9 3PY -0.38317 -0.60085 -0.52666 0.35679 10 3PZ 0.61289 -0.36682 -0.65985 0.28246 11 3 Si 1S -0.00785 0.07900 0.00000 0.14354 12 2S 0.02220 -0.28210 0.00000 -0.49553 13 2PX 0.00000 0.00000 0.00000 0.00000 14 2PY 0.00000 0.00000 0.11591 0.00000 15 2PZ 0.00755 0.09455 0.00000 -0.05883 16 3S -0.28633 3.29300 0.00000 7.48567 17 3PX 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 -0.61437 0.00000 19 3PZ 0.01395 -0.50934 0.00000 0.31501 20 4S 0.07073 0.08516 0.00000 -1.04418 21 4PX 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 -0.06988 0.00000 23 4PZ -0.10584 -0.17360 0.00000 0.03310 24 5XX 0.10993 -1.50088 0.00000 -2.90940 25 5YY -0.21825 -1.05556 0.00000 -3.19345 26 5ZZ 0.33185 -0.96486 0.00000 -3.21228 27 5XY 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.65425 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20942 2 2S 0.24538 0.30366 3 3PX 0.00000 0.00000 0.00000 4 3PY -0.00608 -0.00661 0.00000 0.00023 5 3PZ 0.00607 0.00609 0.00000 -0.00018 0.00027 6 2 H 1S -0.01996 -0.04013 0.00000 -0.00249 -0.00198 7 2S -0.04013 -0.05171 0.00000 -0.00215 -0.00392 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00249 0.00215 0.00000 -0.00017 0.00005 10 3PZ -0.00198 -0.00392 0.00000 -0.00005 -0.00001 11 3 Si 1S 0.01043 -0.00133 0.00000 -0.00040 0.00081 12 2S -0.04652 0.00410 0.00000 0.00269 -0.00460 13 2PX 0.00000 0.00000 -0.00077 0.00000 0.00000 14 2PY -0.08040 -0.09847 0.00000 0.00086 -0.00311 15 2PZ 0.07102 0.09478 0.00000 -0.00310 -0.00046 16 3S 0.08271 -0.02823 0.00000 -0.00589 0.01085 17 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 18 3PY 0.19130 0.23815 0.00000 -0.00301 0.00670 19 3PZ -0.17212 -0.22987 0.00000 0.00701 -0.00042 20 4S -0.03891 -0.11164 0.00000 0.00052 0.00447 21 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 22 4PY 0.04840 0.06023 0.00000 -0.00075 0.00170 23 4PZ -0.06806 -0.10417 0.00000 0.00254 0.00086 24 5XX -0.01990 -0.02266 0.00000 0.00089 -0.00036 25 5YY 0.00645 0.00996 0.00000 -0.00023 -0.00010 26 5ZZ 0.01102 0.01763 0.00000 -0.00039 -0.00021 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ -0.04069 -0.05065 0.00000 0.00064 -0.00143 6 7 8 9 10 6 2 H 1S 0.20942 7 2S 0.24538 0.30366 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00608 0.00661 0.00000 0.00023 10 3PZ 0.00607 0.00609 0.00000 0.00018 0.00027 11 3 Si 1S 0.01043 -0.00133 0.00000 0.00040 0.00081 12 2S -0.04652 0.00410 0.00000 -0.00269 -0.00460 13 2PX 0.00000 0.00000 -0.00077 0.00000 0.00000 14 2PY 0.08040 0.09847 0.00000 0.00086 0.00311 15 2PZ 0.07102 0.09478 0.00000 0.00310 -0.00046 16 3S 0.08271 -0.02823 0.00000 0.00589 0.01085 17 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 18 3PY -0.19130 -0.23815 0.00000 -0.00301 -0.00670 19 3PZ -0.17212 -0.22987 0.00000 -0.00701 -0.00042 20 4S -0.03891 -0.11164 0.00000 -0.00052 0.00447 21 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 22 4PY -0.04840 -0.06023 0.00000 -0.00075 -0.00170 23 4PZ -0.06806 -0.10417 0.00000 -0.00254 0.00086 24 5XX -0.01990 -0.02266 0.00000 -0.00089 -0.00036 25 5YY 0.00645 0.00996 0.00000 0.00023 -0.00010 26 5ZZ 0.01102 0.01763 0.00000 0.00039 -0.00021 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.04069 0.05065 0.00000 0.00064 0.00143 11 12 13 14 15 11 3 Si 1S 2.13945 12 2S -0.56588 2.29281 13 2PX 0.00000 0.00000 1.96641 14 2PY 0.00000 0.00000 0.00000 2.02091 15 2PZ -0.00566 0.02548 0.00000 0.00000 2.03805 16 3S 0.00152 -0.29140 0.00000 0.00000 -0.07485 17 3PX 0.00000 0.00000 0.06212 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.07021 0.00000 19 3PZ 0.01529 -0.06890 0.00000 0.00000 -0.11619 20 4S 0.06614 -0.25520 0.00000 0.00000 -0.11065 21 4PX 0.00000 0.00000 -0.01826 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.04940 0.00000 23 4PZ 0.01568 -0.07173 0.00000 0.00000 -0.09909 24 5XX 0.02747 -0.03073 0.00000 0.00000 -0.01320 25 5YY 0.02732 -0.03018 0.00000 0.00000 0.00911 26 5ZZ 0.02588 -0.02351 0.00000 0.00000 0.01307 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.00133 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.02464 0.00000 16 17 18 19 20 16 3S 1.02882 17 3PX 0.00000 0.00196 18 3PY 0.00000 0.00000 0.32115 19 3PZ 0.19619 0.00000 0.00000 0.44224 20 4S 0.51762 0.00000 0.00000 0.27456 0.34253 21 4PX 0.00000 -0.00058 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.08022 0.00000 0.00000 23 4PZ 0.18360 0.00000 0.00000 0.21259 0.17083 24 5XX -0.01246 0.00000 0.00000 0.03935 0.01372 25 5YY -0.02197 0.00000 0.00000 -0.02054 -0.01618 26 5ZZ -0.03978 0.00000 0.00000 -0.03692 -0.03084 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 -0.06799 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00017 22 4PY 0.00000 0.02055 23 4PZ 0.00000 0.00000 0.11160 24 5XX 0.00000 0.00000 0.01641 0.00510 25 5YY 0.00000 0.00000 -0.01088 -0.00071 0.00192 26 5ZZ 0.00000 0.00000 -0.01975 -0.00186 0.00280 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 -0.01714 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00441 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01444 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20942 2 2S 0.16153 0.30366 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00023 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 6 2 H 1S -0.00006 -0.00282 0.00000 0.00001 0.00000 7 2S -0.00282 -0.01304 0.00000 0.00012 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 Si 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 12 2S -0.00062 0.00047 0.00000 -0.00003 -0.00004 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY -0.00108 -0.00371 0.00000 -0.00001 -0.00004 15 2PZ -0.00094 -0.00349 0.00000 -0.00004 0.00000 16 3S 0.01646 -0.01312 0.00000 0.00064 0.00115 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.04716 0.08087 0.00000 0.00021 0.00105 19 3PZ 0.04151 0.07636 0.00000 0.00110 0.00003 20 4S -0.00961 -0.06531 0.00000 -0.00003 0.00024 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.01240 0.02740 0.00000 -0.00003 0.00010 23 4PZ 0.01706 0.04636 0.00000 0.00015 0.00003 24 5XX -0.00085 -0.00591 0.00000 -0.00002 -0.00001 25 5YY 0.00125 0.00354 0.00000 0.00002 -0.00002 26 5ZZ 0.00207 0.00620 0.00000 0.00007 -0.00001 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.01045 0.00813 0.00000 0.00012 0.00025 6 7 8 9 10 6 2 H 1S 0.20942 7 2S 0.16153 0.30366 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00023 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 11 3 Si 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 12 2S -0.00062 0.00047 0.00000 -0.00003 -0.00004 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY -0.00108 -0.00371 0.00000 -0.00001 -0.00004 15 2PZ -0.00094 -0.00349 0.00000 -0.00004 0.00000 16 3S 0.01646 -0.01312 0.00000 0.00064 0.00115 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.04716 0.08087 0.00000 0.00021 0.00105 19 3PZ 0.04151 0.07636 0.00000 0.00110 0.00003 20 4S -0.00961 -0.06531 0.00000 -0.00003 0.00024 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.01240 0.02740 0.00000 -0.00003 0.00010 23 4PZ 0.01706 0.04636 0.00000 0.00015 0.00003 24 5XX -0.00085 -0.00591 0.00000 -0.00002 -0.00001 25 5YY 0.00125 0.00354 0.00000 0.00002 -0.00002 26 5ZZ 0.00207 0.00620 0.00000 0.00007 -0.00001 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.01045 0.00813 0.00000 0.00012 0.00025 11 12 13 14 15 11 3 Si 1S 2.13945 12 2S -0.14275 2.29281 13 2PX 0.00000 0.00000 1.96641 14 2PY 0.00000 0.00000 0.00000 2.02091 15 2PZ 0.00000 0.00000 0.00000 0.00000 2.03805 16 3S 0.00001 -0.08206 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.01740 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.01966 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03253 20 4S 0.00194 -0.06182 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 -0.00128 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.00346 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00695 24 5XX 0.00006 -0.00482 0.00000 0.00000 0.00000 25 5YY 0.00006 -0.00473 0.00000 0.00000 0.00000 26 5ZZ 0.00006 -0.00369 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 3S 1.02882 17 3PX 0.00000 0.00196 18 3PY 0.00000 0.00000 0.32115 19 3PZ 0.00000 0.00000 0.00000 0.44224 20 4S 0.43495 0.00000 0.00000 0.00000 0.34253 21 4PX 0.00000 -0.00038 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.05297 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.14037 0.00000 24 5XX -0.00915 0.00000 0.00000 0.00000 0.00807 25 5YY -0.01613 0.00000 0.00000 0.00000 -0.00951 26 5ZZ -0.02921 0.00000 0.00000 0.00000 -0.01813 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00017 22 4PY 0.00000 0.02055 23 4PZ 0.00000 0.00000 0.11160 24 5XX 0.00000 0.00000 0.00000 0.00510 25 5YY 0.00000 0.00000 0.00000 -0.00024 0.00192 26 5ZZ 0.00000 0.00000 0.00000 -0.00062 0.00093 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00441 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01444 Gross orbital populations: 1 1 1 H 1S 0.50337 2 2S 0.60724 3 3PX 0.00000 4 3PY 0.00250 5 3PZ 0.00300 6 2 H 1S 0.50337 7 2S 0.60724 8 3PX 0.00000 9 3PY 0.00250 10 3PZ 0.00300 11 3 Si 1S 1.99880 12 2S 1.99250 13 2PX 1.98252 14 2PY 1.98812 15 2PZ 1.98965 16 3S 1.33749 17 3PX 0.01897 18 3PY 0.61305 19 3PZ 0.78809 20 4S 0.54861 21 4PX -0.00149 22 4PY 0.14980 23 4PZ 0.37224 24 5XX -0.01517 25 5YY -0.01812 26 5ZZ -0.02960 27 5XY 0.00000 28 5XZ 0.00000 29 5YZ 0.05233 Condensed to atoms (all electrons): 1 2 3 1 H 0.836641 -0.018482 0.297942 2 H -0.018482 0.836641 0.297942 3 Si 0.297942 0.297942 13.171915 Mulliken charges: 1 1 H -0.116100 2 H -0.116100 3 Si 0.232201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 Si 0.000000 Electronic spatial extent (au): = 49.9221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4396 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0167 YY= -15.9956 ZZ= -18.0283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3302 YY= -0.6488 ZZ= -2.6814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1446 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6262 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7844 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3619 YYYY= -41.1638 ZZZZ= -47.5209 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3153 XXZZ= -10.4150 YYZZ= -15.0247 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.927784554642D+00 E-N=-7.112548315721D+02 KE= 2.895776009144D+02 Symmetry A1 KE= 2.393192473256D+02 Symmetry A2 KE= 1.308873187490D-34 Symmetry B1 KE= 2.429697774922D+01 Symmetry B2 KE= 2.596137583958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.152100 92.109544 2 (A1)--O -5.299856 13.121904 3 (B1)--O -3.664168 12.148489 4 (B2)--O -3.655458 12.151311 5 (A1)--O -3.652667 12.154829 6 (A1)--O -0.508325 1.205317 7 (B2)--O -0.328294 0.829377 8 (A1)--O -0.241835 1.068030 9 (B1)--V -0.118952 0.891786 10 (B2)--V 0.037023 0.672621 11 (A1)--V 0.110132 0.994582 12 (A1)--V 0.162802 0.994371 13 (B2)--V 0.234225 1.543393 14 (B1)--V 0.249990 1.547146 15 (A1)--V 0.252593 1.582551 16 (A1)--V 0.570629 1.542968 17 (A2)--V 0.571035 1.557432 18 (B1)--V 0.576818 1.559256 19 (B2)--V 0.651562 1.484558 20 (A1)--V 0.683305 1.580871 21 (A1)--V 0.983189 2.334826 22 (B2)--V 1.082759 2.430808 23 (B2)--V 2.027455 2.789407 24 (A2)--V 2.068108 2.845104 25 (B1)--V 2.121965 2.909579 26 (A1)--V 2.169685 2.969890 27 (A1)--V 2.523278 4.656610 28 (B2)--V 2.669035 3.715644 29 (A1)--V 3.026400 7.563992 Total kinetic energy from orbitals= 2.895776009144D+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: H2Si optimisation Storage needed: 2759 in NPA, 3479 in NBO ( 268435393 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.28562 -0.17622 2 H 1 S Ryd( 2S) 0.00064 0.83297 3 H 1 px Ryd( 2p) 0.00000 2.05905 4 H 1 py Ryd( 2p) 0.00062 2.30410 5 H 1 pz Ryd( 2p) 0.00075 2.28394 6 H 2 S Val( 1S) 1.28562 -0.17622 7 H 2 S Ryd( 2S) 0.00064 0.83297 8 H 2 px Ryd( 2p) 0.00000 2.05905 9 H 2 py Ryd( 2p) 0.00062 2.30410 10 H 2 pz Ryd( 2p) 0.00075 2.28394 11 Si 3 S Cor( 1S) 2.00000 -65.55311 12 Si 3 S Cor( 2S) 1.99958 -5.77766 13 Si 3 S Val( 3S) 1.72082 -0.42503 14 Si 3 S Ryd( 4S) 0.00934 0.22588 15 Si 3 S Ryd( 5S) 0.00000 2.91409 16 Si 3 px Cor( 2p) 1.99962 -3.66349 17 Si 3 px Val( 3p) 0.00038 -0.10883 18 Si 3 px Ryd( 4p) 0.00000 0.23995 19 Si 3 py Cor( 2p) 1.99985 -3.65251 20 Si 3 py Val( 3p) 0.61953 -0.02642 21 Si 3 py Ryd( 4p) 0.00306 0.24142 22 Si 3 pz Cor( 2p) 1.99970 -3.65001 23 Si 3 pz Val( 3p) 1.05165 -0.02928 24 Si 3 pz Ryd( 4p) 0.00473 0.24187 25 Si 3 dxy Ryd( 3d) 0.00000 0.60738 26 Si 3 dxz Ryd( 3d) 0.00000 0.61168 27 Si 3 dyz Ryd( 3d) 0.01182 0.95348 28 Si 3 dx2y2 Ryd( 3d) 0.00256 0.72174 29 Si 3 dz2 Ryd( 3d) 0.00211 0.67150 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.28763 0.00000 1.28562 0.00201 1.28763 H 2 -0.28763 0.00000 1.28562 0.00201 1.28763 Si 3 0.57526 9.99874 3.39239 0.03361 13.42474 ======================================================================= * Total * 0.00000 9.99874 5.96362 0.03764 16.00000 Natural Population -------------------------------------------------------- Core 9.99874 ( 99.9874% of 10) Valence 5.96362 ( 99.3937% of 6) Natural Minimal Basis 15.96236 ( 99.7648% of 16) Natural Rydberg Basis 0.03764 ( 0.2352% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.29) H 2 1S( 1.29) Si 3 [core]3S( 1.72)3p( 1.67)4S( 0.01)3d( 0.02)4p( 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 15.99086 0.00914 5 2 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99874 ( 99.987% of 10) Valence Lewis 5.99212 ( 99.869% of 6) ================== ============================ Total Lewis 15.99086 ( 99.943% of 16) ----------------------------------------------------- Valence non-Lewis 0.00749 ( 0.047% of 16) Rydberg non-Lewis 0.00165 ( 0.010% of 16) ================== ============================ Total non-Lewis 0.00914 ( 0.057% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99625) BD ( 1) H 1 -Si 3 ( 64.40%) 0.8025* H 1 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0010 0.0000 -0.0218 0.0211 ( 35.60%) 0.5967*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 0.0001 0.3360 -0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.6988 -0.0491 0.0000 -0.6161 0.0025 0.0000 0.0000 -0.0965 -0.0370 0.0289 2. (1.99625) BD ( 1) H 2 -Si 3 ( 64.40%) 0.8025* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0010 0.0000 0.0218 0.0211 ( 35.60%) 0.5967*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 0.0001 0.3360 -0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6988 0.0491 0.0000 -0.6161 0.0025 0.0000 0.0000 0.0965 -0.0370 0.0289 3. (2.00000) CR ( 1)Si 3 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 4. (1.99958) CR ( 2)Si 3 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99962) CR ( 3)Si 3 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 6. (1.99985) CR ( 4)Si 3 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 7. (1.99970) CR ( 5)Si 3 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 8. (1.99963) LP ( 1)Si 3 s( 77.17%)p 0.30( 22.77%)d 0.00( 0.06%) 0.0000 0.0001 0.8782 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4747 0.0484 0.0000 0.0000 0.0000 0.0139 -0.0198 9. (0.00038) LP*( 2)Si 3 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 0.9986 -0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 0.0000 0.0000 0.0000 10. (0.00065) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) 0.0022 0.9898 0.0000 0.0071 -0.1424 11. (0.00014) RY*( 2) H 1 s( 1.94%)p50.47( 98.06%) -0.0165 0.1384 0.0000 0.1928 0.9713 12. (0.00001) RY*( 3) H 1 s( 0.18%)p99.99( 99.82%) 13. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00065) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) 0.0022 0.9898 0.0000 -0.0071 -0.1424 15. (0.00014) RY*( 2) H 2 s( 1.94%)p50.47( 98.06%) -0.0165 0.1384 0.0000 -0.1928 0.9713 16. (0.00001) RY*( 3) H 2 s( 0.18%)p99.99( 99.82%) 17. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00004) RY*( 1)Si 3 s( 0.32%)p99.99( 90.78%)d28.17( 8.91%) 19. (0.00000) RY*( 2)Si 3 s( 98.87%)p 0.01( 1.12%)d 0.00( 0.01%) 20. (0.00000) RY*( 3)Si 3 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4)Si 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY*( 5)Si 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 6)Si 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Si 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 25. (0.00000) RY*( 8)Si 3 s( 0.00%)p 1.00( 1.87%)d52.43( 98.13%) 26. (0.00000) RY*( 9)Si 3 s( 0.00%)p 1.00( 9.03%)d10.07( 90.96%) 27. (0.00000) RY*(10)Si 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 28. (0.00355) BD*( 1) H 1 -Si 3 ( 35.60%) 0.5967* H 1 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0010 0.0000 0.0218 -0.0211 ( 64.40%) -0.8025*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 -0.0001 -0.3360 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6988 0.0491 0.0000 0.6161 -0.0025 0.0000 0.0000 0.0965 0.0370 -0.0289 29. (0.00355) BD*( 1) H 2 -Si 3 ( 35.60%) 0.5967* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0010 0.0000 -0.0218 -0.0211 ( 64.40%) -0.8025*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 -0.0001 -0.3360 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.6988 -0.0491 0.0000 0.6161 -0.0025 0.0000 0.0000 -0.0965 0.0370 -0.0289 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) H 1 -Si 3 45.6 270.0 -- -- -- 133.4 90.0 1.0 2. BD ( 1) H 2 -Si 3 45.6 90.0 -- -- -- 133.4 270.0 1.0 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) H 1 -Si 3 / 29. BD*( 1) H 2 -Si 3 1.03 0.61 0.022 2. BD ( 1) H 2 -Si 3 / 28. BD*( 1) H 1 -Si 3 1.03 0.61 0.022 4. CR ( 2)Si 3 / 10. RY*( 1) H 1 0.51 6.65 0.052 4. CR ( 2)Si 3 / 14. RY*( 1) H 2 0.51 6.65 0.052 5. CR ( 3)Si 3 / 9. LP*( 2)Si 3 0.85 3.56 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Si) 1. BD ( 1) H 1 -Si 3 1.99625 -0.39321 29(g) 2. BD ( 1) H 2 -Si 3 1.99625 -0.39321 28(g) 3. CR ( 1)Si 3 2.00000 -65.55311 4. CR ( 2)Si 3 1.99958 -5.77749 10(v),14(v) 5. CR ( 3)Si 3 1.99962 -3.66349 9(g) 6. CR ( 4)Si 3 1.99985 -3.65252 7. CR ( 5)Si 3 1.99970 -3.65000 8. LP ( 1)Si 3 1.99963 -0.41454 9. LP*( 2)Si 3 0.00038 -0.10435 10. RY*( 1) H 1 0.00065 0.87179 11. RY*( 2) H 1 0.00014 2.16803 12. RY*( 3) H 1 0.00001 2.37979 13. RY*( 4) H 1 0.00000 2.05905 14. RY*( 1) H 2 0.00065 0.87179 15. RY*( 2) H 2 0.00014 2.16803 16. RY*( 3) H 2 0.00001 2.37979 17. RY*( 4) H 2 0.00000 2.05905 18. RY*( 1)Si 3 0.00004 0.27611 19. RY*( 2)Si 3 0.00000 0.22119 20. RY*( 3)Si 3 0.00000 0.23637 21. RY*( 4)Si 3 0.00000 0.22917 22. RY*( 5)Si 3 0.00000 2.91415 23. RY*( 6)Si 3 0.00000 0.60738 24. RY*( 7)Si 3 0.00000 0.61079 25. RY*( 8)Si 3 0.00000 0.92035 26. RY*( 9)Si 3 0.00000 0.68373 27. RY*( 10)Si 3 0.00000 0.66866 28. BD*( 1) H 1 -Si 3 0.00355 0.21353 29. BD*( 1) H 2 -Si 3 0.00355 0.21353 ------------------------------- Total Lewis 15.99086 ( 99.9429%) Valence non-Lewis 0.00749 ( 0.0468%) Rydberg non-Lewis 0.00165 ( 0.0103%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|H2Si1|HHC16|17-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(nbo,full)||H2Si optimisation||0,1|H,-3.0842919491,0.22 4890433,0.|H,-4.8703094981,1.487122836,0.|Si,-4.594707512,-0.017603769 ,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-290.6152627|RMSD=5.398e-0 09|RMSF=4.258e-005|Dipole=0.0998194,0.1412411,0.|Quadrupole=-0.9857173 ,-1.4901695,2.4758868,-0.7122645,0.,0.|PG=C02V [C2(Si1),SGV(H2)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:32:41 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: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" ----------------- H2Si optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.0842919491,0.224890433,0. H,0,-4.8703094981,1.487122836,0. Si,0,-4.594707512,-0.017603769,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5298 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5298 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 91.2582 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 1 0 -3.084292 0.224890 0.000000 2 1 0 -4.870309 1.487123 0.000000 3 14 0 -4.594708 -0.017604 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 H 2.187028 0.000000 3 Si 1.529758 1.529758 0.000000 Stoichiometry H2Si Framework group C2V[C2(Si),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.093514 -0.936040 2 1 0 0.000000 -1.093514 -0.936040 3 14 0 0.000000 0.000000 0.133720 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8784582 209.6783339 110.7820748 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 66 primitive gaussians, 29 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 9.9277845546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 29 RedAO= T EigKep= 1.89D-02 NBF= 14 2 5 8 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 5 8 Initial guess from the checkpoint file: "H:\All Things Lab\Gaussian\hhc_h2si_opt_pop_gif.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=980408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -290.615262706 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 29 NOA= 8 NOB= 8 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=956956. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.87D-15 1.11D-08 XBig12= 4.07D+01 5.63D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.87D-15 1.11D-08 XBig12= 1.09D+00 7.81D-01. 9 vectors produced by pass 2 Test12= 1.87D-15 1.11D-08 XBig12= 3.87D-03 2.60D-02. 9 vectors produced by pass 3 Test12= 1.87D-15 1.11D-08 XBig12= 1.86D-05 1.75D-03. 9 vectors produced by pass 4 Test12= 1.87D-15 1.11D-08 XBig12= 2.97D-08 8.34D-05. 4 vectors produced by pass 5 Test12= 1.87D-15 1.11D-08 XBig12= 6.13D-12 9.78D-07. 1 vectors produced by pass 6 Test12= 1.87D-15 1.11D-08 XBig12= 1.73D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 24.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Virtual (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.15210 -5.29986 -3.66417 -3.65546 -3.65267 Alpha occ. eigenvalues -- -0.50832 -0.32829 -0.24183 Alpha virt. eigenvalues -- -0.11895 0.03702 0.11013 0.16280 0.23423 Alpha virt. eigenvalues -- 0.24999 0.25259 0.57063 0.57103 0.57682 Alpha virt. eigenvalues -- 0.65156 0.68331 0.98319 1.08276 2.02746 Alpha virt. eigenvalues -- 2.06811 2.12197 2.16968 2.52328 2.66903 Alpha virt. eigenvalues -- 3.02640 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -66.15210 -5.29986 -3.66417 -3.65546 -3.65267 1 1 H 1S 0.00021 -0.00087 0.00000 -0.00086 0.00053 2 2S -0.00010 0.00082 0.00000 -0.00026 0.00117 3 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 4 3PY 0.00008 -0.00012 0.00000 -0.00018 -0.00012 5 3PZ -0.00009 0.00013 0.00000 -0.00017 -0.00035 6 2 H 1S 0.00021 -0.00087 0.00000 0.00086 0.00053 7 2S -0.00010 0.00082 0.00000 0.00026 0.00117 8 3PX 0.00000 0.00000 -0.00039 0.00000 0.00000 9 3PY -0.00008 0.00012 0.00000 -0.00018 0.00012 10 3PZ -0.00009 0.00013 0.00000 0.00017 -0.00035 11 3 Si 1S 0.99661 -0.26812 0.00000 0.00000 -0.00216 12 2S 0.01287 1.02372 0.00000 0.00000 0.00857 13 2PX 0.00000 0.00000 0.99157 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.99170 0.00000 15 2PZ -0.00006 -0.00778 0.00000 0.00000 0.99182 16 3S -0.02733 0.07569 0.00000 0.00000 -0.00074 17 3PX 0.00000 0.00000 0.03133 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.03080 0.00000 19 3PZ 0.00000 -0.00063 0.00000 0.00000 0.03023 20 4S 0.00457 -0.01698 0.00000 0.00000 -0.00190 21 4PX 0.00000 0.00000 -0.00921 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.00817 0.00000 23 4PZ 0.00002 0.00047 0.00000 0.00000 -0.00730 24 5XX 0.00956 -0.01801 0.00000 0.00000 0.00121 25 5YY 0.00955 -0.01849 0.00000 0.00000 0.00033 26 5ZZ 0.00954 -0.01875 0.00000 0.00000 -0.00093 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.00067 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 -0.00165 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--V (B2)--V Eigenvalues -- -0.50832 -0.32829 -0.24183 -0.11895 0.03702 1 1 H 1S 0.16458 0.23947 -0.14240 0.00000 -0.14449 2 2S 0.12204 0.29806 -0.21930 0.00000 -0.80127 3 3PX 0.00000 0.00000 0.00000 0.01083 0.00000 4 3PY -0.00845 -0.00375 0.00528 0.00000 0.00542 5 3PZ 0.00786 0.00840 0.00190 0.00000 0.00470 6 2 H 1S 0.16458 -0.23947 -0.14240 0.00000 0.14449 7 2S 0.12204 -0.29806 -0.21930 0.00000 0.80127 8 3PX 0.00000 0.00000 0.00000 0.01083 0.00000 9 3PY 0.00845 -0.00375 -0.00528 0.00000 0.00542 10 3PZ 0.00786 -0.00840 0.00190 0.00000 -0.00470 11 3 Si 1S 0.05863 0.00000 0.03421 0.00000 0.00000 12 2S -0.27140 0.00000 -0.15651 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 -0.21798 0.00000 14 2PY 0.00000 -0.16431 0.00000 0.00000 -0.12688 15 2PZ 0.05799 0.00000 -0.17858 0.00000 0.00000 16 3S 0.59333 0.00000 0.39483 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.57464 0.00000 18 3PY 0.00000 0.39953 0.00000 0.00000 0.38272 19 3PZ -0.13385 0.00000 0.44977 0.00000 0.00000 20 4S 0.19648 0.00000 0.36380 0.00000 0.00000 21 4PX 0.00000 0.00000 0.00000 0.54144 0.00000 22 4PY 0.00000 0.10102 0.00000 0.00000 1.06698 23 4PZ -0.00246 0.00000 0.23610 0.00000 0.00000 24 5XX -0.03072 0.00000 0.03450 0.00000 0.00000 25 5YY -0.00041 0.00000 -0.02300 0.00000 0.00000 26 5ZZ -0.00284 0.00000 -0.04185 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.01219 0.00000 29 5YZ 0.00000 -0.08496 0.00000 0.00000 0.12516 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.11013 0.16280 0.23423 0.24999 0.25259 1 1 H 1S 0.13213 -0.05402 0.02588 0.00000 0.01219 2 2S 1.16251 -0.56577 -0.15051 0.00000 0.38371 3 3PX 0.00000 0.00000 0.00000 0.00575 0.00000 4 3PY 0.00875 0.01618 -0.01093 0.00000 0.01209 5 3PZ 0.00132 -0.01716 0.01624 0.00000 -0.00276 6 2 H 1S 0.13213 -0.05402 -0.02588 0.00000 0.01219 7 2S 1.16251 -0.56577 0.15051 0.00000 0.38371 8 3PX 0.00000 0.00000 0.00000 0.00575 0.00000 9 3PY -0.00875 -0.01618 -0.01093 0.00000 -0.01209 10 3PZ 0.00132 -0.01716 -0.01624 0.00000 -0.00276 11 3 Si 1S -0.03900 -0.05583 0.00000 0.00000 0.02187 12 2S 0.13640 0.03168 0.00000 0.00000 -0.00897 13 2PX 0.00000 0.00000 0.00000 -0.28664 0.00000 14 2PY 0.00000 0.00000 -0.28449 0.00000 0.00000 15 2PZ -0.08718 -0.07666 0.00000 0.00000 -0.27734 16 3S -0.68432 -1.64376 0.00000 0.00000 0.67216 17 3PX 0.00000 0.00000 0.00000 1.27615 0.00000 18 3PY 0.00000 0.00000 1.27384 0.00000 0.00000 19 3PZ 0.29611 0.34197 0.00000 0.00000 1.24216 20 4S -0.84218 2.30543 0.00000 0.00000 -1.08039 21 4PX 0.00000 0.00000 0.00000 -1.23531 0.00000 22 4PY 0.00000 0.00000 -1.10617 0.00000 0.00000 23 4PZ 1.24743 -0.96246 0.00000 0.00000 -0.80890 24 5XX -0.11580 0.12812 0.00000 0.00000 -0.06967 25 5YY 0.09921 0.00945 0.00000 0.00000 0.01246 26 5ZZ 0.06693 0.02176 0.00000 0.00000 -0.03329 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 -0.01385 0.00000 29 5YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 17 18 19 20 (A1)--V (A2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.57063 0.57103 0.57682 0.65156 0.68331 1 1 H 1S -0.01195 0.00000 0.00000 -0.36904 0.13435 2 2S 0.05959 0.00000 0.00000 1.12885 -1.09233 3 3PX 0.00000 0.05761 -0.05511 0.00000 0.00000 4 3PY -0.05222 0.00000 0.00000 0.02617 -0.01986 5 3PZ -0.05700 0.00000 0.00000 -0.02064 0.01481 6 2 H 1S -0.01195 0.00000 0.00000 0.36904 0.13435 7 2S 0.05959 0.00000 0.00000 -1.12885 -1.09233 8 3PX 0.00000 -0.05761 -0.05511 0.00000 0.00000 9 3PY 0.05222 0.00000 0.00000 0.02617 0.01986 10 3PZ -0.05700 0.00000 0.00000 0.02064 0.01481 11 3 Si 1S 0.00102 0.00000 0.00000 0.00000 -0.00552 12 2S -0.00099 0.00000 0.00000 0.00000 -0.02456 13 2PX 0.00000 0.00000 -0.00935 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 -0.04506 0.00000 15 2PZ -0.01170 0.00000 0.00000 0.00000 0.00147 16 3S 0.02931 0.00000 0.00000 0.00000 -0.29305 17 3PX 0.00000 0.00000 0.03554 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.10576 0.00000 19 3PZ 0.04853 0.00000 0.00000 0.00000 -0.06559 20 4S -0.08210 0.00000 0.00000 0.00000 1.40648 21 4PX 0.00000 0.00000 -0.00462 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.85878 0.00000 23 4PZ 0.03306 0.00000 0.00000 0.00000 -0.84174 24 5XX -0.04417 0.00000 0.00000 0.00000 -0.97760 25 5YY -0.82020 0.00000 0.00000 0.00000 0.56572 26 5ZZ 0.85913 0.00000 0.00000 0.00000 0.49774 27 5XY 0.00000 0.98441 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.98530 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.86961 0.00000 21 22 23 24 25 (A1)--V (B2)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.98319 1.08276 2.02746 2.06811 2.12197 1 1 H 1S -0.98582 0.92501 0.05478 0.00000 0.00000 2 2S 1.40325 -0.85837 -0.04383 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.71307 0.72081 4 3PY -0.01913 0.00452 0.56218 0.00000 0.00000 5 3PZ -0.00735 -0.04988 0.43501 0.00000 0.00000 6 2 H 1S -0.98582 -0.92501 -0.05478 0.00000 0.00000 7 2S 1.40325 0.85837 0.04383 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 -0.71307 0.72081 9 3PY 0.01913 0.00452 0.56218 0.00000 0.00000 10 3PZ -0.00735 0.04988 -0.43501 0.00000 0.00000 11 3 Si 1S 0.01733 0.00000 0.00000 0.00000 0.00000 12 2S -0.06838 0.00000 0.00000 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.00000 0.03191 14 2PY 0.00000 0.07748 0.01535 0.00000 0.00000 15 2PZ 0.07986 0.00000 0.00000 0.00000 0.00000 16 3S 0.33899 0.00000 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.10298 18 3PY 0.00000 -0.20865 -0.02457 0.00000 0.00000 19 3PZ -0.18940 0.00000 0.00000 0.00000 0.00000 20 4S -1.24398 0.00000 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 0.00000 0.00000 -0.08061 22 4PY 0.00000 0.36083 -0.07390 0.00000 0.00000 23 4PZ 0.77199 0.00000 0.00000 0.00000 0.00000 24 5XX -0.29792 0.00000 0.00000 0.00000 0.00000 25 5YY 0.09348 0.00000 0.00000 0.00000 0.00000 26 5ZZ 0.03857 0.00000 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 -0.23330 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.22762 29 5YZ 0.00000 0.61053 -0.03393 0.00000 0.00000 26 27 28 29 (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.16968 2.52328 2.66903 3.02640 1 1 H 1S -0.03560 -0.00628 0.09879 0.05117 2 2S 0.02383 -0.51706 0.41483 0.21391 3 3PX 0.00000 0.00000 0.00000 0.00000 4 3PY 0.38317 0.60085 -0.52666 -0.35679 5 3PZ 0.61289 -0.36682 0.65985 0.28246 6 2 H 1S -0.03560 -0.00628 -0.09879 0.05117 7 2S 0.02383 -0.51706 -0.41483 0.21391 8 3PX 0.00000 0.00000 0.00000 0.00000 9 3PY -0.38317 -0.60085 -0.52666 0.35679 10 3PZ 0.61289 -0.36682 -0.65985 0.28246 11 3 Si 1S -0.00785 0.07900 0.00000 0.14354 12 2S 0.02220 -0.28210 0.00000 -0.49553 13 2PX 0.00000 0.00000 0.00000 0.00000 14 2PY 0.00000 0.00000 0.11591 0.00000 15 2PZ 0.00755 0.09455 0.00000 -0.05883 16 3S -0.28633 3.29300 0.00000 7.48567 17 3PX 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 -0.61437 0.00000 19 3PZ 0.01395 -0.50934 0.00000 0.31501 20 4S 0.07073 0.08516 0.00000 -1.04418 21 4PX 0.00000 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 -0.06988 0.00000 23 4PZ -0.10584 -0.17360 0.00000 0.03310 24 5XX 0.10993 -1.50088 0.00000 -2.90940 25 5YY -0.21825 -1.05556 0.00000 -3.19345 26 5ZZ 0.33185 -0.96486 0.00000 -3.21228 27 5XY 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.65425 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20942 2 2S 0.24538 0.30366 3 3PX 0.00000 0.00000 0.00000 4 3PY -0.00608 -0.00661 0.00000 0.00023 5 3PZ 0.00607 0.00609 0.00000 -0.00018 0.00027 6 2 H 1S -0.01996 -0.04013 0.00000 -0.00249 -0.00198 7 2S -0.04013 -0.05171 0.00000 -0.00215 -0.00392 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00249 0.00215 0.00000 -0.00017 0.00005 10 3PZ -0.00198 -0.00392 0.00000 -0.00005 -0.00001 11 3 Si 1S 0.01043 -0.00133 0.00000 -0.00040 0.00081 12 2S -0.04652 0.00410 0.00000 0.00269 -0.00460 13 2PX 0.00000 0.00000 -0.00077 0.00000 0.00000 14 2PY -0.08040 -0.09847 0.00000 0.00086 -0.00311 15 2PZ 0.07102 0.09478 0.00000 -0.00310 -0.00046 16 3S 0.08271 -0.02823 0.00000 -0.00589 0.01085 17 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 18 3PY 0.19130 0.23815 0.00000 -0.00301 0.00670 19 3PZ -0.17212 -0.22987 0.00000 0.00701 -0.00042 20 4S -0.03891 -0.11164 0.00000 0.00052 0.00447 21 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 22 4PY 0.04840 0.06023 0.00000 -0.00075 0.00170 23 4PZ -0.06806 -0.10417 0.00000 0.00254 0.00086 24 5XX -0.01990 -0.02266 0.00000 0.00089 -0.00036 25 5YY 0.00645 0.00996 0.00000 -0.00023 -0.00010 26 5ZZ 0.01102 0.01763 0.00000 -0.00039 -0.00021 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ -0.04069 -0.05065 0.00000 0.00064 -0.00143 6 7 8 9 10 6 2 H 1S 0.20942 7 2S 0.24538 0.30366 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00608 0.00661 0.00000 0.00023 10 3PZ 0.00607 0.00609 0.00000 0.00018 0.00027 11 3 Si 1S 0.01043 -0.00133 0.00000 0.00040 0.00081 12 2S -0.04652 0.00410 0.00000 -0.00269 -0.00460 13 2PX 0.00000 0.00000 -0.00077 0.00000 0.00000 14 2PY 0.08040 0.09847 0.00000 0.00086 0.00311 15 2PZ 0.07102 0.09478 0.00000 0.00310 -0.00046 16 3S 0.08271 -0.02823 0.00000 0.00589 0.01085 17 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 18 3PY -0.19130 -0.23815 0.00000 -0.00301 -0.00670 19 3PZ -0.17212 -0.22987 0.00000 -0.00701 -0.00042 20 4S -0.03891 -0.11164 0.00000 -0.00052 0.00447 21 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 22 4PY -0.04840 -0.06023 0.00000 -0.00075 -0.00170 23 4PZ -0.06806 -0.10417 0.00000 -0.00254 0.00086 24 5XX -0.01990 -0.02266 0.00000 -0.00089 -0.00036 25 5YY 0.00645 0.00996 0.00000 0.00023 -0.00010 26 5ZZ 0.01102 0.01763 0.00000 0.00039 -0.00021 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.04069 0.05065 0.00000 0.00064 0.00143 11 12 13 14 15 11 3 Si 1S 2.13945 12 2S -0.56588 2.29281 13 2PX 0.00000 0.00000 1.96641 14 2PY 0.00000 0.00000 0.00000 2.02091 15 2PZ -0.00566 0.02548 0.00000 0.00000 2.03805 16 3S 0.00152 -0.29140 0.00000 0.00000 -0.07485 17 3PX 0.00000 0.00000 0.06212 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.07021 0.00000 19 3PZ 0.01529 -0.06890 0.00000 0.00000 -0.11619 20 4S 0.06614 -0.25520 0.00000 0.00000 -0.11065 21 4PX 0.00000 0.00000 -0.01826 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.04940 0.00000 23 4PZ 0.01568 -0.07173 0.00000 0.00000 -0.09909 24 5XX 0.02747 -0.03073 0.00000 0.00000 -0.01320 25 5YY 0.02732 -0.03018 0.00000 0.00000 0.00911 26 5ZZ 0.02588 -0.02351 0.00000 0.00000 0.01307 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 -0.00133 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.02464 0.00000 16 17 18 19 20 16 3S 1.02882 17 3PX 0.00000 0.00196 18 3PY 0.00000 0.00000 0.32115 19 3PZ 0.19619 0.00000 0.00000 0.44224 20 4S 0.51762 0.00000 0.00000 0.27456 0.34253 21 4PX 0.00000 -0.00058 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.08022 0.00000 0.00000 23 4PZ 0.18360 0.00000 0.00000 0.21259 0.17083 24 5XX -0.01246 0.00000 0.00000 0.03935 0.01372 25 5YY -0.02197 0.00000 0.00000 -0.02054 -0.01618 26 5ZZ -0.03978 0.00000 0.00000 -0.03692 -0.03084 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 -0.06799 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00017 22 4PY 0.00000 0.02055 23 4PZ 0.00000 0.00000 0.11160 24 5XX 0.00000 0.00000 0.01641 0.00510 25 5YY 0.00000 0.00000 -0.01088 -0.00071 0.00192 26 5ZZ 0.00000 0.00000 -0.01975 -0.00186 0.00280 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 -0.01714 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00441 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01444 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20942 2 2S 0.16153 0.30366 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00023 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 6 2 H 1S -0.00006 -0.00282 0.00000 0.00001 0.00000 7 2S -0.00282 -0.01304 0.00000 0.00012 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 Si 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 12 2S -0.00062 0.00047 0.00000 -0.00003 -0.00004 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY -0.00108 -0.00371 0.00000 -0.00001 -0.00004 15 2PZ -0.00094 -0.00349 0.00000 -0.00004 0.00000 16 3S 0.01646 -0.01312 0.00000 0.00064 0.00115 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.04716 0.08087 0.00000 0.00021 0.00105 19 3PZ 0.04151 0.07636 0.00000 0.00110 0.00003 20 4S -0.00961 -0.06531 0.00000 -0.00003 0.00024 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.01240 0.02740 0.00000 -0.00003 0.00010 23 4PZ 0.01706 0.04636 0.00000 0.00015 0.00003 24 5XX -0.00085 -0.00591 0.00000 -0.00002 -0.00001 25 5YY 0.00125 0.00354 0.00000 0.00002 -0.00002 26 5ZZ 0.00207 0.00620 0.00000 0.00007 -0.00001 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.01045 0.00813 0.00000 0.00012 0.00025 6 7 8 9 10 6 2 H 1S 0.20942 7 2S 0.16153 0.30366 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00023 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 11 3 Si 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 12 2S -0.00062 0.00047 0.00000 -0.00003 -0.00004 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PY -0.00108 -0.00371 0.00000 -0.00001 -0.00004 15 2PZ -0.00094 -0.00349 0.00000 -0.00004 0.00000 16 3S 0.01646 -0.01312 0.00000 0.00064 0.00115 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.04716 0.08087 0.00000 0.00021 0.00105 19 3PZ 0.04151 0.07636 0.00000 0.00110 0.00003 20 4S -0.00961 -0.06531 0.00000 -0.00003 0.00024 21 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PY 0.01240 0.02740 0.00000 -0.00003 0.00010 23 4PZ 0.01706 0.04636 0.00000 0.00015 0.00003 24 5XX -0.00085 -0.00591 0.00000 -0.00002 -0.00001 25 5YY 0.00125 0.00354 0.00000 0.00002 -0.00002 26 5ZZ 0.00207 0.00620 0.00000 0.00007 -0.00001 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.01045 0.00813 0.00000 0.00012 0.00025 11 12 13 14 15 11 3 Si 1S 2.13945 12 2S -0.14275 2.29281 13 2PX 0.00000 0.00000 1.96641 14 2PY 0.00000 0.00000 0.00000 2.02091 15 2PZ 0.00000 0.00000 0.00000 0.00000 2.03805 16 3S 0.00001 -0.08206 0.00000 0.00000 0.00000 17 3PX 0.00000 0.00000 0.01740 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 -0.01966 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03253 20 4S 0.00194 -0.06182 0.00000 0.00000 0.00000 21 4PX 0.00000 0.00000 -0.00128 0.00000 0.00000 22 4PY 0.00000 0.00000 0.00000 -0.00346 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00695 24 5XX 0.00006 -0.00482 0.00000 0.00000 0.00000 25 5YY 0.00006 -0.00473 0.00000 0.00000 0.00000 26 5ZZ 0.00006 -0.00369 0.00000 0.00000 0.00000 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 3S 1.02882 17 3PX 0.00000 0.00196 18 3PY 0.00000 0.00000 0.32115 19 3PZ 0.00000 0.00000 0.00000 0.44224 20 4S 0.43495 0.00000 0.00000 0.00000 0.34253 21 4PX 0.00000 -0.00038 0.00000 0.00000 0.00000 22 4PY 0.00000 0.00000 0.05297 0.00000 0.00000 23 4PZ 0.00000 0.00000 0.00000 0.14037 0.00000 24 5XX -0.00915 0.00000 0.00000 0.00000 0.00807 25 5YY -0.01613 0.00000 0.00000 0.00000 -0.00951 26 5ZZ -0.02921 0.00000 0.00000 0.00000 -0.01813 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 4PX 0.00017 22 4PY 0.00000 0.02055 23 4PZ 0.00000 0.00000 0.11160 24 5XX 0.00000 0.00000 0.00000 0.00510 25 5YY 0.00000 0.00000 0.00000 -0.00024 0.00192 26 5ZZ 0.00000 0.00000 0.00000 -0.00062 0.00093 27 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 5ZZ 0.00441 27 5XY 0.00000 0.00000 28 5XZ 0.00000 0.00000 0.00000 29 5YZ 0.00000 0.00000 0.00000 0.01444 Gross orbital populations: 1 1 1 H 1S 0.50337 2 2S 0.60724 3 3PX 0.00000 4 3PY 0.00250 5 3PZ 0.00300 6 2 H 1S 0.50337 7 2S 0.60724 8 3PX 0.00000 9 3PY 0.00250 10 3PZ 0.00300 11 3 Si 1S 1.99880 12 2S 1.99250 13 2PX 1.98252 14 2PY 1.98812 15 2PZ 1.98965 16 3S 1.33749 17 3PX 0.01897 18 3PY 0.61305 19 3PZ 0.78809 20 4S 0.54861 21 4PX -0.00149 22 4PY 0.14980 23 4PZ 0.37224 24 5XX -0.01517 25 5YY -0.01812 26 5ZZ -0.02960 27 5XY 0.00000 28 5XZ 0.00000 29 5YZ 0.05233 Condensed to atoms (all electrons): 1 2 3 1 H 0.836641 -0.018482 0.297942 2 H -0.018482 0.836641 0.297942 3 Si 0.297942 0.297942 13.171915 Mulliken charges: 1 1 H -0.116100 2 H -0.116100 3 Si 0.232201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 Si 0.000000 APT charges: 1 1 H -0.213873 2 H -0.213873 3 Si 0.427746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 3 Si 0.000000 Electronic spatial extent (au): = 49.9221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4396 Tot= 0.4396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0167 YY= -15.9956 ZZ= -18.0283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3302 YY= -0.6488 ZZ= -2.6814 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1446 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6262 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7844 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3619 YYYY= -41.1638 ZZZZ= -47.5209 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3153 XXZZ= -10.4150 YYZZ= -15.0247 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.927784554642D+00 E-N=-7.112548315721D+02 KE= 2.895776009144D+02 Symmetry A1 KE= 2.393192473256D+02 Symmetry A2 KE= 1.309131322339D-34 Symmetry B1 KE= 2.429697774922D+01 Symmetry B2 KE= 2.596137583958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.152100 92.109544 2 (A1)--O -5.299856 13.121904 3 (B1)--O -3.664168 12.148489 4 (B2)--O -3.655458 12.151311 5 (A1)--O -3.652667 12.154829 6 (A1)--O -0.508325 1.205317 7 (B2)--O -0.328294 0.829377 8 (A1)--O -0.241835 1.068030 9 (B1)--V -0.118952 0.891786 10 (B2)--V 0.037023 0.672621 11 (A1)--V 0.110132 0.994582 12 (A1)--V 0.162802 0.994371 13 (B2)--V 0.234225 1.543393 14 (B1)--V 0.249990 1.547146 15 (A1)--V 0.252593 1.582551 16 (A1)--V 0.570629 1.542968 17 (A2)--V 0.571035 1.557432 18 (B1)--V 0.576818 1.559256 19 (B2)--V 0.651562 1.484558 20 (A1)--V 0.683305 1.580871 21 (A1)--V 0.983189 2.334826 22 (B2)--V 1.082759 2.430808 23 (B2)--V 2.027455 2.789407 24 (A2)--V 2.068108 2.845104 25 (B1)--V 2.121965 2.909579 26 (A1)--V 2.169685 2.969890 27 (A1)--V 2.523278 4.656610 28 (B2)--V 2.669035 3.715644 29 (A1)--V 3.026400 7.563992 Total kinetic energy from orbitals= 2.895776009144D+02 Exact polarizability: 20.563 0.000 28.971 0.000 0.000 25.277 Approx polarizability: 32.041 0.000 40.953 0.000 0.000 31.955 ******************************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: H2Si optimisation Storage needed: 2759 in NPA, 3479 in NBO ( 268435393 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.28562 -0.17622 2 H 1 S Ryd( 2S) 0.00064 0.83297 3 H 1 px Ryd( 2p) 0.00000 2.05905 4 H 1 py Ryd( 2p) 0.00062 2.30410 5 H 1 pz Ryd( 2p) 0.00075 2.28394 6 H 2 S Val( 1S) 1.28562 -0.17622 7 H 2 S Ryd( 2S) 0.00064 0.83297 8 H 2 px Ryd( 2p) 0.00000 2.05905 9 H 2 py Ryd( 2p) 0.00062 2.30410 10 H 2 pz Ryd( 2p) 0.00075 2.28394 11 Si 3 S Cor( 1S) 2.00000 -65.55311 12 Si 3 S Cor( 2S) 1.99958 -5.77766 13 Si 3 S Val( 3S) 1.72082 -0.42503 14 Si 3 S Ryd( 4S) 0.00934 0.22588 15 Si 3 S Ryd( 5S) 0.00000 2.91409 16 Si 3 px Cor( 2p) 1.99962 -3.66349 17 Si 3 px Val( 3p) 0.00038 -0.10883 18 Si 3 px Ryd( 4p) 0.00000 0.23995 19 Si 3 py Cor( 2p) 1.99985 -3.65251 20 Si 3 py Val( 3p) 0.61953 -0.02642 21 Si 3 py Ryd( 4p) 0.00306 0.24142 22 Si 3 pz Cor( 2p) 1.99970 -3.65001 23 Si 3 pz Val( 3p) 1.05165 -0.02928 24 Si 3 pz Ryd( 4p) 0.00473 0.24187 25 Si 3 dxy Ryd( 3d) 0.00000 0.60738 26 Si 3 dxz Ryd( 3d) 0.00000 0.61168 27 Si 3 dyz Ryd( 3d) 0.01182 0.95348 28 Si 3 dx2y2 Ryd( 3d) 0.00256 0.72174 29 Si 3 dz2 Ryd( 3d) 0.00211 0.67150 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.28763 0.00000 1.28562 0.00201 1.28763 H 2 -0.28763 0.00000 1.28562 0.00201 1.28763 Si 3 0.57526 9.99874 3.39239 0.03361 13.42474 ======================================================================= * Total * 0.00000 9.99874 5.96362 0.03764 16.00000 Natural Population -------------------------------------------------------- Core 9.99874 ( 99.9874% of 10) Valence 5.96362 ( 99.3937% of 6) Natural Minimal Basis 15.96236 ( 99.7648% of 16) Natural Rydberg Basis 0.03764 ( 0.2352% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.29) H 2 1S( 1.29) Si 3 [core]3S( 1.72)3p( 1.67)4S( 0.01)3d( 0.02)4p( 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 15.99086 0.00914 5 2 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99874 ( 99.987% of 10) Valence Lewis 5.99212 ( 99.869% of 6) ================== ============================ Total Lewis 15.99086 ( 99.943% of 16) ----------------------------------------------------- Valence non-Lewis 0.00749 ( 0.047% of 16) Rydberg non-Lewis 0.00165 ( 0.010% of 16) ================== ============================ Total non-Lewis 0.00914 ( 0.057% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99625) BD ( 1) H 1 -Si 3 ( 64.40%) 0.8025* H 1 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0010 0.0000 -0.0218 0.0211 ( 35.60%) 0.5967*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 0.0001 0.3360 -0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.6988 -0.0491 0.0000 -0.6161 0.0025 0.0000 0.0000 -0.0965 -0.0370 0.0289 2. (1.99625) BD ( 1) H 2 -Si 3 ( 64.40%) 0.8025* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0010 0.0000 0.0218 0.0211 ( 35.60%) 0.5967*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 0.0001 0.3360 -0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6988 0.0491 0.0000 -0.6161 0.0025 0.0000 0.0000 0.0965 -0.0370 0.0289 3. (2.00000) CR ( 1)Si 3 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 4. (1.99958) CR ( 2)Si 3 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99962) CR ( 3)Si 3 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 6. (1.99985) CR ( 4)Si 3 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 7. (1.99970) CR ( 5)Si 3 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 8. (1.99963) LP ( 1)Si 3 s( 77.17%)p 0.30( 22.77%)d 0.00( 0.06%) 0.0000 0.0001 0.8782 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4747 0.0484 0.0000 0.0000 0.0000 0.0139 -0.0198 9. (0.00038) LP*( 2)Si 3 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 0.9986 -0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 0.0000 0.0000 0.0000 10. (0.00065) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) 0.0022 0.9898 0.0000 0.0071 -0.1424 11. (0.00014) RY*( 2) H 1 s( 1.94%)p50.47( 98.06%) -0.0165 0.1384 0.0000 0.1928 0.9713 12. (0.00001) RY*( 3) H 1 s( 0.18%)p99.99( 99.82%) 13. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00065) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) 0.0022 0.9898 0.0000 -0.0071 -0.1424 15. (0.00014) RY*( 2) H 2 s( 1.94%)p50.47( 98.06%) -0.0165 0.1384 0.0000 -0.1928 0.9713 16. (0.00001) RY*( 3) H 2 s( 0.18%)p99.99( 99.82%) 17. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00004) RY*( 1)Si 3 s( 0.32%)p99.99( 90.78%)d28.17( 8.91%) 19. (0.00000) RY*( 2)Si 3 s( 98.87%)p 0.01( 1.12%)d 0.00( 0.01%) 20. (0.00000) RY*( 3)Si 3 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4)Si 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 22. (0.00000) RY*( 5)Si 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 6)Si 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Si 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 25. (0.00000) RY*( 8)Si 3 s( 0.00%)p 1.00( 1.87%)d52.43( 98.13%) 26. (0.00000) RY*( 9)Si 3 s( 0.00%)p 1.00( 9.03%)d10.07( 90.96%) 27. (0.00000) RY*(10)Si 3 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 28. (0.00355) BD*( 1) H 1 -Si 3 ( 35.60%) 0.5967* H 1 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0010 0.0000 0.0218 -0.0211 ( 64.40%) -0.8025*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 -0.0001 -0.3360 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6988 0.0491 0.0000 0.6161 -0.0025 0.0000 0.0000 0.0965 0.0370 -0.0289 29. (0.00355) BD*( 1) H 2 -Si 3 ( 35.60%) 0.5967* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0010 0.0000 -0.0218 -0.0211 ( 64.40%) -0.8025*Si 3 s( 11.82%)p 7.37( 87.03%)d 0.10( 1.15%) 0.0000 -0.0001 -0.3360 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.6988 -0.0491 0.0000 0.6161 -0.0025 0.0000 0.0000 -0.0965 0.0370 -0.0289 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) H 1 -Si 3 45.6 270.0 -- -- -- 133.4 90.0 1.0 2. BD ( 1) H 2 -Si 3 45.6 90.0 -- -- -- 133.4 270.0 1.0 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) H 1 -Si 3 / 29. BD*( 1) H 2 -Si 3 1.03 0.61 0.022 2. BD ( 1) H 2 -Si 3 / 28. BD*( 1) H 1 -Si 3 1.03 0.61 0.022 4. CR ( 2)Si 3 / 10. RY*( 1) H 1 0.51 6.65 0.052 4. CR ( 2)Si 3 / 14. RY*( 1) H 2 0.51 6.65 0.052 5. CR ( 3)Si 3 / 9. LP*( 2)Si 3 0.85 3.56 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2Si) 1. BD ( 1) H 1 -Si 3 1.99625 -0.39321 29(g) 2. BD ( 1) H 2 -Si 3 1.99625 -0.39321 28(g) 3. CR ( 1)Si 3 2.00000 -65.55311 4. CR ( 2)Si 3 1.99958 -5.77749 10(v),14(v) 5. CR ( 3)Si 3 1.99962 -3.66349 9(g) 6. CR ( 4)Si 3 1.99985 -3.65252 7. CR ( 5)Si 3 1.99970 -3.65000 8. LP ( 1)Si 3 1.99963 -0.41454 9. LP*( 2)Si 3 0.00038 -0.10435 10. RY*( 1) H 1 0.00065 0.87179 11. RY*( 2) H 1 0.00014 2.16803 12. RY*( 3) H 1 0.00001 2.37979 13. RY*( 4) H 1 0.00000 2.05905 14. RY*( 1) H 2 0.00065 0.87179 15. RY*( 2) H 2 0.00014 2.16803 16. RY*( 3) H 2 0.00001 2.37979 17. RY*( 4) H 2 0.00000 2.05905 18. RY*( 1)Si 3 0.00004 0.27611 19. RY*( 2)Si 3 0.00000 0.22119 20. RY*( 3)Si 3 0.00000 0.23637 21. RY*( 4)Si 3 0.00000 0.22917 22. RY*( 5)Si 3 0.00000 2.91415 23. RY*( 6)Si 3 0.00000 0.60738 24. RY*( 7)Si 3 0.00000 0.61079 25. RY*( 8)Si 3 0.00000 0.92035 26. RY*( 9)Si 3 0.00000 0.68373 27. RY*( 10)Si 3 0.00000 0.66866 28. BD*( 1) H 1 -Si 3 0.00355 0.21353 29. BD*( 1) H 2 -Si 3 0.00355 0.21353 ------------------------------- Total Lewis 15.99086 ( 99.9429%) Valence non-Lewis 0.00749 ( 0.0468%) Rydberg non-Lewis 0.00165 ( 0.0103%) ------------------------------- Total unit 1 16.00000 (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 --- -18.9960 -17.0791 -14.5663 0.0037 0.0054 0.0064 Low frequencies --- 1033.0854 2039.4289 2043.1776 Diagonal vibrational polarizability: 0.0000000 2.1251143 4.2836403 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 A1 A1 B2 Frequencies -- 1033.0854 2039.4289 2043.1776 Red. masses -- 1.0429 1.0402 1.0435 Frc consts -- 0.6558 2.5490 2.5667 IR Inten -- 94.4291 294.0571 329.6563 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.50 0.50 0.00 -0.52 0.48 0.00 0.51 -0.49 2 1 0.00 -0.50 0.50 0.00 0.52 0.48 0.00 0.51 0.49 3 14 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 14 and mass 27.97693 Molecular mass: 29.99258 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.68372 8.60719 16.29091 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.27237 10.06296 5.31669 Rotational constants (GHZ): 234.87846 209.67833 110.78207 Zero-point vibrational energy 30598.6 (Joules/Mol) 7.31325 (Kcal/Mol) Vibrational temperatures: 1486.38 2934.28 2939.67 (Kelvin) Zero-point correction= 0.011654 (Hartree/Particle) Thermal correction to Energy= 0.014520 Thermal correction to Enthalpy= 0.015465 Thermal correction to Gibbs Free Energy= -0.008091 Sum of electronic and zero-point Energies= -290.603608 Sum of electronic and thermal Energies= -290.600742 Sum of electronic and thermal Enthalpies= -290.599798 Sum of electronic and thermal Free Energies= -290.623353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.112 6.324 49.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.129 Rotational 0.889 2.981 13.363 Vibrational 7.334 0.363 0.084 Q Log10(Q) Ln(Q) Total Bot 0.526460D+04 3.721365 8.568760 Total V=0 0.120783D+10 9.082007 20.912094 Vib (Bot) 0.438918D-05 -5.357617 -12.336368 Vib (V=0) 0.100699D+01 0.003025 0.006966 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.645618D+07 6.809976 15.680549 Rotational 0.185783D+03 2.269006 5.224579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067977 0.000003387 0.000000000 2 1 -0.000019499 0.000065209 0.000000000 3 14 -0.000048479 -0.000068596 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068596 RMS 0.000042584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067655 RMS 0.000056615 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 A1 R1 0.15349 R2 -0.00008 0.15349 A1 0.00629 0.00629 0.16467 ITU= 0 Eigenvalues --- 0.14851 0.15357 0.16957 Angle between quadratic step and forces= 3.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034887 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89082 0.00007 0.00000 0.00044 0.00044 2.89126 R2 2.89082 0.00007 0.00000 0.00044 0.00044 2.89126 A1 1.59276 0.00002 0.00000 0.00010 0.00010 1.59285 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-3.060921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5298 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0001 ! ! A1 A(1,3,2) 91.2582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|H2Si1|HHC16|17-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||H2Si optimisation||0,1|H,-3.0842919491,0.224890433,0.|H,- 4.8703094981,1.487122836,0.|Si,-4.594707512,-0.017603769,0.||Version=E M64W-G09RevD.01|State=1-A1|HF=-290.6152627|RMSD=0.000e+000|RMSF=4.258e -005|ZeroPoint=0.0116544|Thermal=0.0145203|Dipole=0.0998194,0.1412411, 0.|DipoleDeriv=-0.5223291,-0.0519736,0.,-0.2295718,-0.1620659,0.,0.,0. ,0.0427756,-0.1136178,-0.0848395,0.,0.0927587,-0.5707771,0.,0.,0.,0.04 27756,0.6359469,0.1368131,0.,0.1368131,0.732843,0.,0.,0.,-0.0855513|Po lar=27.7404983,-1.740706,26.5076656,0.,0.,20.5626315|PG=C02V [C2(Si1), SGV(H2)]|NImag=0||0.15080786,0.01886964,0.02236818,0.,0.,-0.00001207,- 0.00523183,0.01917937,0.,0.02480478,-0.00068390,0.00131776,0.,-0.02575 039,0.14837126,0.,0.,0.00000169,0.,0.,-0.00001207,-0.14557603,-0.03804 901,0.,-0.01957295,0.02643429,0.,0.16514898,-0.01818574,-0.02368594,0. ,0.00657102,-0.14968901,0.,0.01161472,0.17337495,0.,0.,0.00001038,0.,0 .,0.00001038,0.,0.,-0.00002075||-0.00006798,-0.00000339,0.,0.00001950, -0.00006521,0.,0.00004848,0.00006860,0.|||@ QED = W**5 (WHICH WAS WHAT WE WANTED) 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 Fri Mar 17 10:32:50 2017.