Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- bchen_H2SiO_optf_pop -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.4511 0.64669 0. H -0.71863 -0.62782 0. H -2.9211 0.64669 0. O -0.64867 2.04293 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.6104 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.451104 0.646688 0.000000 2 1 0 -0.718627 -0.627823 0.000000 3 1 0 -2.921104 0.646688 0.000000 4 8 0 -0.648668 2.042927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.544658 0.000000 4 O 1.610400 2.671666 2.667105 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000182 -0.475445 0.000000 2 1 0 -1.270318 -1.215482 0.000000 3 1 0 1.274328 -1.207923 0.000000 4 8 0 -0.000182 1.134955 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8837911 16.9814036 15.3035300 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 50.2625376308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.893196421 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.18329 -19.12384 -5.33238 -3.69546 -3.68845 Alpha occ. eigenvalues -- -3.68790 -0.90219 -0.53431 -0.40663 -0.34446 Alpha occ. eigenvalues -- -0.30144 -0.27252 Alpha virt. eigenvalues -- -0.08487 0.00509 0.03342 0.14291 0.14356 Alpha virt. eigenvalues -- 0.21284 0.23208 0.34512 0.53291 0.59608 Alpha virt. eigenvalues -- 0.63666 0.63902 0.81065 0.96253 1.01355 Alpha virt. eigenvalues -- 1.01423 1.09028 1.14174 1.22571 1.83863 Alpha virt. eigenvalues -- 1.84601 1.88397 1.99211 2.06652 2.08772 Alpha virt. eigenvalues -- 2.16673 2.18741 2.51214 2.71175 2.74829 Alpha virt. eigenvalues -- 2.97430 3.59598 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.163342 0.309231 0.310108 0.549018 2 H 0.309231 0.822581 -0.036387 -0.020166 3 H 0.310108 -0.036387 0.821843 -0.020421 4 O 0.549018 -0.020166 -0.020421 8.009467 Mulliken charges: 1 1 Si 0.668302 2 H -0.075260 3 H -0.075143 4 O -0.517898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517898 4 O -0.517898 Electronic spatial extent (au): = 112.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -3.8556 Z= 0.0000 Tot= 3.8556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9711 YY= -21.3291 ZZ= -17.1545 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1805 YY= -2.1776 ZZ= 1.9971 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.2651 ZZZ= 0.0000 XYY= -0.0011 XXY= 1.0268 XXZ= 0.0000 XZZ= -0.0026 YZZ= 0.2517 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7764 YYYY= -100.0669 ZZZZ= -20.0194 XXXY= -0.0067 XXXZ= 0.0000 YYYX= -0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9649 XXZZ= -10.5389 YYZZ= -19.2595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0034 N-N= 5.026253763082D+01 E-N=-9.700102953945D+02 KE= 3.640518614737D+02 Symmetry A' KE= 3.360638453800D+02 Symmetry A" KE= 2.798801609378D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.040844124 0.071685024 0.000000000 2 1 -0.003415438 -0.007540648 0.000000000 3 1 -0.004839396 -0.006972853 0.000000000 4 8 -0.032589289 -0.057171523 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071685024 RMS 0.030656969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807225 RMS 0.025686957 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18253 R2 0.00000 0.18253 R3 0.00000 0.00000 0.49258 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.49258 RFO step: Lambda=-1.02721910D-02 EMin= 4.20159741D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04089979 RMS(Int)= 0.00106867 Iteration 2 RMS(Cart)= 0.00116145 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00484 0.00000 0.02508 0.02508 2.80298 R2 2.77790 0.00484 0.00000 0.02510 0.02510 2.80300 R3 3.04321 -0.06581 0.00000 -0.13087 -0.13087 2.91235 A1 2.09241 -0.01268 0.00000 -0.07446 -0.07446 2.01796 A2 2.09836 0.00599 0.00000 0.03515 0.03515 2.13351 A3 2.09241 0.00669 0.00000 0.03930 0.03930 2.13172 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065807 0.000450 NO RMS Force 0.025687 0.000300 NO Maximum Displacement 0.073221 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-5.273282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.429672 0.685435 0.000000 2 1 0 -0.737952 -0.626672 0.000000 3 1 0 -2.911884 0.629092 0.000000 4 8 0 -0.659995 2.020625 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.483273 0.000000 3 H 1.483283 2.510562 0.000000 4 O 1.541148 2.648444 2.647144 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000059 -0.447868 0.000000 2 1 0 -1.254628 -1.239168 0.000000 3 1 0 1.255933 -1.236925 0.000000 4 8 0 -0.000059 1.093280 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1184049 18.2528844 16.3745207 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 51.8547647418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000270 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899570722 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.007814127 0.013777447 0.000000000 2 1 -0.002893026 -0.002387034 0.000000000 3 1 -0.000618142 -0.003776154 0.000000000 4 8 -0.004302959 -0.007614259 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013777447 RMS 0.005447323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745673 RMS 0.004626169 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.37D-03 DEPred=-5.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.9029D-01 Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18243 R2 -0.00010 0.18243 R3 0.00156 0.00155 0.46855 A1 0.00264 0.00264 -0.03740 0.14977 A2 -0.00129 -0.00129 0.01824 0.00489 0.15767 A3 -0.00135 -0.00135 0.01916 0.00534 -0.00255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15721 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13777 0.16000 0.18253 0.18285 Eigenvalues --- 0.47491 RFO step: Lambda=-2.49723542D-04 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.02492169 RMS(Int)= 0.00039939 Iteration 2 RMS(Cart)= 0.00038607 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80298 0.00076 0.00479 -0.00133 0.00346 2.80644 R2 2.80300 0.00076 0.00480 -0.00135 0.00345 2.80645 R3 2.91235 -0.00875 -0.02500 0.00464 -0.02036 2.89199 A1 2.01796 -0.00693 -0.01422 -0.03193 -0.04616 1.97180 A2 2.13351 0.00336 0.00672 0.01570 0.02242 2.15593 A3 2.13172 0.00358 0.00751 0.01623 0.02374 2.15546 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008746 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.039251 0.001800 NO RMS Displacement 0.025090 0.001200 NO Predicted change in Energy=-3.873356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.421107 0.700785 0.000000 2 1 0 -0.758723 -0.628418 0.000000 3 1 0 -2.903425 0.609793 0.000000 4 8 0 -0.656247 2.026319 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.485104 0.000000 3 H 1.485108 2.476471 0.000000 4 O 1.530376 2.656714 2.656380 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000016 -0.441796 0.000000 2 1 0 -1.238056 -1.262034 0.000000 3 1 0 1.238415 -1.261451 0.000000 4 8 0 -0.000016 1.088579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.5292413 18.3862512 16.5279475 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.1055238369 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -365.899970181 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000344834 0.000660017 0.000000000 2 1 -0.000959594 -0.000919826 0.000000000 3 1 -0.000314475 -0.001311146 0.000000000 4 8 0.000929236 0.001570956 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570956 RMS 0.000789030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393461 RMS 0.001322187 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-04 DEPred=-3.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.2457D-01 1.8087D-01 Trust test= 1.03D+00 RLast= 6.03D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18234 R2 -0.00019 0.18234 R3 -0.00110 -0.00114 0.61284 A1 0.00412 0.00411 -0.02762 0.12746 A2 -0.00202 -0.00202 0.01395 0.01587 0.15226 A3 -0.00210 -0.00209 0.01367 0.01667 -0.00813 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15146 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10825 0.16000 0.18253 0.18280 Eigenvalues --- 0.61512 RFO step: Lambda=-4.82764508D-05 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.23999. Iteration 1 RMS(Cart)= 0.01256221 RMS(Int)= 0.00008257 Iteration 2 RMS(Cart)= 0.00008209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80644 0.00040 0.00083 0.00204 0.00287 2.80931 R2 2.80645 0.00039 0.00083 0.00204 0.00286 2.80931 R3 2.89199 0.00183 -0.00489 0.00649 0.00161 2.89360 A1 1.97180 -0.00239 -0.01108 -0.00985 -0.02093 1.95088 A2 2.15593 0.00117 0.00538 0.00483 0.01021 2.16614 A3 2.15546 0.00123 0.00570 0.00502 0.01072 2.16617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.018748 0.001800 NO RMS Displacement 0.012594 0.001200 NO Predicted change in Energy=-4.088612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.417861 0.706611 0.000000 2 1 0 -0.768636 -0.630758 0.000000 3 1 0 -2.900648 0.599872 0.000000 4 8 0 -0.652358 2.032754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486623 0.000000 3 H 1.486623 2.461691 0.000000 4 O 1.531226 2.666049 2.666075 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.440933 0.000000 2 1 0 -1.230860 -1.274617 0.000000 3 1 0 1.230831 -1.274663 0.000000 4 8 0 0.000001 1.090293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4988575 18.3185846 16.4930204 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0637458188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900013559 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000210758 -0.000369695 0.000000000 2 1 -0.000106438 -0.000004837 0.000000000 3 1 0.000049090 -0.000092999 0.000000000 4 8 0.000268105 0.000467531 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467531 RMS 0.000202890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538946 RMS 0.000221558 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-05 DEPred=-4.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.2457D-01 7.7996D-02 Trust test= 1.06D+00 RLast= 2.60D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00030 0.18283 R3 0.00034 0.00032 0.53951 A1 0.00283 0.00281 -0.01330 0.12364 A2 -0.00140 -0.00139 0.00667 0.01786 0.15123 A3 -0.00143 -0.00142 0.00663 0.01850 -0.00909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15059 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10453 0.16000 0.18253 0.18343 Eigenvalues --- 0.54012 RFO step: Lambda=-4.17466369D-07 EMin= 4.20159741D-02 Quartic linear search produced a step of 0.08518. Iteration 1 RMS(Cart)= 0.00115286 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R2 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R3 2.89360 0.00054 0.00014 0.00080 0.00094 2.89454 A1 1.95088 -0.00018 -0.00178 0.00019 -0.00159 1.94929 A2 2.16614 0.00009 0.00087 -0.00007 0.00080 2.16694 A3 2.16617 0.00009 0.00091 -0.00013 0.00078 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.791045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.417691 0.706899 0.000000 2 1 0 -0.769577 -0.630893 0.000000 3 1 0 -2.900289 0.598996 0.000000 4 8 0 -0.651946 2.033478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012552 0.000019203 0.000000000 2 1 -0.000001765 0.000000709 0.000000000 3 1 0.000001398 -0.000000371 0.000000000 4 8 -0.000012185 -0.000019541 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019541 RMS 0.000009409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023016 RMS 0.000008785 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.69D-07 DEPred=-4.79D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.18D-03 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00029 0.18282 R3 0.00186 0.00182 0.55356 A1 0.00280 0.00279 -0.01769 0.12154 A2 -0.00134 -0.00133 0.00817 0.01911 0.15050 A3 -0.00146 -0.00145 0.00952 0.01935 -0.00961 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15026 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 0.10098 0.15999 0.18253 0.18339 Eigenvalues --- 0.55462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98236 0.01764 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 A1 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 A2 2.16694 0.00000 -0.00001 0.00003 0.00002 2.16696 A3 2.16696 0.00000 -0.00001 0.00002 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-5.357785D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.417691 0.706899 0.000000 2 1 0 -0.769577 -0.630893 0.000000 3 1 0 -2.900289 0.598996 0.000000 4 8 0 -0.651946 2.033478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228843D+01 E-N=-9.737340547591D+02 KE= 3.642252400759D+02 Symmetry A' KE= 3.361721986586D+02 Symmetry A" KE= 2.805304141729D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|BC2116|0 2-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||bchen_H2SiO_optf_pop||0,1|Si,-1.4176909287,0.7068987927 ,0.|H,-0.7695767494,-0.6308931089,0.|H,-2.9002885105,0.598995625,0.|O, -0.6519464513,2.0334782013,0.||Version=EM64W-G09RevD.01|State=1-A'|HF= -365.900014|RMSD=2.849e-009|RMSF=9.409e-006|Dipole=-0.6754141,-1.17007 78,0.|Quadrupole=-0.4012492,-1.2972164,1.6984656,-0.7755913,0.,0.|PG=C S [SG(H2O1Si1)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 17:55:56 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" -------------------- bchen_H2SiO_optf_pop -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-1.4176909287,0.7068987927,0. H,0,-0.7695767494,-0.6308931089,0. H,0,-2.9002885105,0.598995625,0. O,0,-0.6519464513,2.0334782013,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.686 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1565 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1576 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.417691 0.706899 0.000000 2 1 0 -0.769577 -0.630893 0.000000 3 1 0 -2.900289 0.598996 0.000000 4 8 0 -0.651946 2.033478 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460195 0.000000 4 O 1.531724 2.666967 2.666980 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.441022 0.000000 2 1 0 -1.230105 -1.275636 0.000000 3 1 0 1.230090 -1.275659 0.000000 4 8 0 0.000001 1.090701 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001966 18.3043809 16.4835003 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509122884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_H2SiO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 44 NOA= 12 NOB= 12 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1358728. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 3.92D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 1.47D-03 1.70D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.16D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 22.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316990 0.316988 0.587190 2 H 0.316990 0.834242 -0.043132 -0.018304 3 H 0.316988 -0.043132 0.834243 -0.018303 4 O 0.587190 -0.018304 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 APT charges: 1 1 Si 1.061118 2 H -0.220137 3 H -0.220138 4 O -0.620843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620843 4 O -0.620843 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228843D+01 E-N=-9.737340550556D+02 KE= 3.642252401975D+02 Symmetry A' KE= 3.361721987216D+02 Symmetry A" KE= 2.805304147581D+01 Exact polarizability: 23.281 0.000 28.112 0.000 0.000 16.820 Approx polarizability: 29.775 0.000 52.146 0.000 0.000 22.526 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0974 -4.3827 0.0049 0.0060 0.0060 5.9137 Low frequencies --- 698.6269 712.0964 1037.9816 Diagonal vibrational polarizability: 4.2373000 2.8286505 3.2316338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 698.6269 712.0964 1037.9816 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3475 0.3771 0.6813 IR Inten -- 58.6111 61.2043 55.3456 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.08 0.07 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.70 -0.34 0.62 0.00 -0.39 0.59 0.00 3 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 0.39 0.59 0.00 4 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.07 0.00 4 5 6 A' A' A' Frequencies -- 1219.2337 2230.7242 2247.7332 Red. masses -- 10.3848 1.0333 1.0568 Frc consts -- 9.0954 3.0295 3.1457 IR Inten -- 64.9588 49.9752 185.7008 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 2 1 0.44 -0.21 0.00 0.59 0.39 0.00 0.59 0.39 0.00 3 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 4 8 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89161 98.59613 109.48774 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.95235 0.87847 0.79108 Rotational constants (GHZ): 165.70020 18.30438 16.48350 Zero-point vibrational energy 48726.3 (Joules/Mol) 11.64586 (Kcal/Mol) Vibrational temperatures: 1005.17 1024.55 1493.42 1754.20 3209.51 (Kelvin) 3233.98 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004727 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904741 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 57.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.815 2.178 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149444D+03 2.174479 5.006923 Total V=0 0.513975D+11 10.710942 24.662855 Vib (Bot) 0.314094D-08 -8.502941 -19.578745 Vib (V=0) 0.108024D+01 0.033522 0.077188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388155D+04 3.589005 8.263990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012548 0.000019197 0.000000000 2 1 -0.000001765 0.000000712 0.000000000 3 1 0.000001400 -0.000000370 0.000000000 4 8 -0.000012184 -0.000019539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019539 RMS 0.000009407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023013 RMS 0.000008784 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18456 R2 0.00100 0.18456 R3 0.00401 0.00401 0.57161 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 0.10556 0.11933 0.18357 0.18595 Eigenvalues --- 0.57205 Angle between quadratic step and forces= 27.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16694 0.00000 0.00000 0.00002 0.00002 2.16696 A3 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.109748D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.686 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1565 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1576 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|BC2116|0 2-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||bchen_H2SiO_optf_pop||0,1|Si,-1.4176909287,0.706898792 7,0.|H,-0.7695767494,-0.6308931089,0.|H,-2.9002885105,0.598995625,0.|O ,-0.6519464513,2.0334782013,0.||Version=EM64W-G09RevD.01|State=1-A'|HF =-365.900014|RMSD=5.737e-010|RMSF=9.407e-006|ZeroPoint=0.0185589|Therm al=0.0216602|Dipole=-0.6754141,-1.170078,0.|DipoleDeriv=1.2271367,-0.1 033599,0.,-0.1033604,1.1077459,0.,0.,0.,0.8484711,-0.2534126,0.0149523 ,0.,0.065791,-0.2834529,0.,0.,0.,-0.1235469,-0.3109081,0.0325831,0.,-0 .0182575,-0.225959,0.,0.,0.,-0.1235457,-0.6628159,0.0558245,0.,0.05582 69,-0.598334,0.,0.,0.,-0.6013786|Polar=24.4884527,2.0916554,26.9044914 ,0.,0.,16.8203762|PG=CS [SG(H2O1Si1)]|NImag=0||0.41802394,0.16819428,0 .61231535,0.,0.,0.07349890,-0.06547547,0.05992810,0.,0.05892257,0.0600 9583,-0.14855327,0.,-0.06257094,0.15341701,0.,0.,-0.02378068,0.,0.,0.0 0769389,-0.17975372,-0.00591209,0.,-0.00311587,-0.00024473,0.,0.183977 86,-0.00608015,-0.03427554,0.,0.01207697,0.00371852,0.,0.00966194,0.02 836167,0.,0.,-0.02378046,0.,0.,0.00769778,0.,0.,0.00769389,-0.17279475 ,-0.22221029,0.,0.00966877,0.00271985,0.,-0.00110827,-0.01565875,0.,0. 16423425,-0.22220996,-0.42948653,0.,-0.00943413,-0.00858225,0.,-0.0035 0511,0.00219535,0.,0.23514919,0.43587343,0.,0.,-0.02593775,0.,0.,0.008 38901,0.,0.,0.00838879,0.,0.,0.00915995||-0.00001255,-0.00001920,0.,0. 00000176,-0.00000071,0.,-0.00000140,0.00000037,0.,0.00001218,0.0000195 4,0.|||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) 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 Thu Mar 02 17:56:05 2017.