Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/18792/Gau-2623.inp -scrdir=/home/scan-user-1/run/18792/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 30-Oct-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082240.cx1/rwf %NoSave ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Si_Optimisation_3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0.44516 0. Si -1.58634 -0.08066 0. H -2.46322 1.18652 -0.00004 H -1.96371 -0.91898 -1.23888 H -1.96372 -0.91891 1.23892 Si 1.58634 -0.08066 0. H 1.96372 -0.91891 -1.23892 H 2.46322 1.18652 0.00004 H 1.96371 -0.91898 1.23888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6712 estimate D2E/DX2 ! ! R2 R(1,6) 1.6712 estimate D2E/DX2 ! ! R3 R(2,3) 1.541 estimate D2E/DX2 ! ! R4 R(2,4) 1.5427 estimate D2E/DX2 ! ! R5 R(2,5) 1.5427 estimate D2E/DX2 ! ! R6 R(6,7) 1.5427 estimate D2E/DX2 ! ! R7 R(6,8) 1.541 estimate D2E/DX2 ! ! R8 R(6,9) 1.5427 estimate D2E/DX2 ! ! A1 A(2,1,6) 143.3225 estimate D2E/DX2 ! ! A2 A(1,2,3) 106.3441 estimate D2E/DX2 ! ! A3 A(1,2,4) 113.7759 estimate D2E/DX2 ! ! A4 A(1,2,5) 113.7756 estimate D2E/DX2 ! ! A5 A(3,2,4) 107.9167 estimate D2E/DX2 ! ! A6 A(3,2,5) 107.9166 estimate D2E/DX2 ! ! A7 A(4,2,5) 106.8463 estimate D2E/DX2 ! ! A8 A(1,6,7) 113.7756 estimate D2E/DX2 ! ! A9 A(1,6,8) 106.3441 estimate D2E/DX2 ! ! A10 A(1,6,9) 113.7759 estimate D2E/DX2 ! ! A11 A(7,6,8) 107.9166 estimate D2E/DX2 ! ! A12 A(7,6,9) 106.8463 estimate D2E/DX2 ! ! A13 A(8,6,9) 107.9167 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9985 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -61.3447 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 61.3481 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 61.3479 estimate D2E/DX2 ! ! D5 D(2,1,6,8) -179.9985 estimate D2E/DX2 ! ! D6 D(2,1,6,9) -61.3448 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.445160 0.000000 2 14 0 -1.586337 -0.080662 0.000000 3 1 0 -2.463218 1.186524 -0.000039 4 1 0 -1.963705 -0.918982 -1.238879 5 1 0 -1.963720 -0.918912 1.238922 6 14 0 1.586337 -0.080662 0.000000 7 1 0 1.963719 -0.918914 -1.238920 8 1 0 2.463218 1.186524 0.000038 9 1 0 1.963706 -0.918980 1.238880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.671213 0.000000 3 H 2.572365 1.541000 0.000000 4 H 2.692924 1.542728 2.493470 0.000000 5 H 2.692920 1.542728 2.493468 2.477801 0.000000 6 Si 1.671213 3.172674 4.243189 3.852324 3.852336 7 H 2.692919 3.852335 5.056230 3.927424 4.643757 8 H 2.572365 4.243189 4.926436 5.056255 5.056231 9 H 2.692925 3.852325 5.056256 4.643689 3.927426 6 7 8 9 6 Si 0.000000 7 H 1.542727 0.000000 8 H 1.541000 2.493469 0.000000 9 H 1.542727 2.477800 2.493469 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.445160 0.000000 2 14 0 -1.586337 -0.080662 0.000000 3 1 0 -2.463218 1.186524 -0.000039 4 1 0 -1.963705 -0.918982 -1.238879 5 1 0 -1.963720 -0.918912 1.238922 6 14 0 1.586337 -0.080662 0.000000 7 1 0 1.963719 -0.918914 -1.238920 8 1 0 2.463218 1.186524 0.000038 9 1 0 1.963706 -0.918980 1.238880 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7015166 2.8917025 2.8338683 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.2439025373 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1180. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6150975115 A.U. after 12 cycles Convg = 0.9763D-09 -V/T = 2.0641 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14096 -0.99686 -0.59795 -0.51698 -0.44188 Alpha occ. eigenvalues -- -0.40991 -0.40861 -0.35911 -0.35343 -0.30599 Alpha occ. eigenvalues -- -0.30440 Alpha virt. eigenvalues -- -0.00709 0.05295 0.06869 0.07376 0.08983 Alpha virt. eigenvalues -- 0.10051 0.10097 0.12591 0.27064 0.27282 Alpha virt. eigenvalues -- 0.30075 0.31148 0.38291 0.42480 0.69925 Alpha virt. eigenvalues -- 0.75680 0.91004 0.93152 0.96888 1.01219 Alpha virt. eigenvalues -- 1.01382 1.01561 1.09330 1.47847 5.47321 Alpha virt. eigenvalues -- 9.00051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.729673 0.204003 -0.026492 -0.022587 -0.022587 0.204004 2 Si 0.204003 1.967798 0.369401 0.347483 0.347484 -0.016361 3 H -0.026492 0.369401 0.776738 -0.018204 -0.018204 0.000153 4 H -0.022587 0.347483 -0.018204 0.816624 -0.021107 -0.001377 5 H -0.022587 0.347484 -0.018204 -0.021107 0.816622 -0.001377 6 Si 0.204004 -0.016361 0.000153 -0.001377 -0.001377 1.967798 7 H -0.022587 -0.001377 -0.000006 0.000307 -0.000017 0.347484 8 H -0.026492 0.000153 0.000008 -0.000006 -0.000006 0.369401 9 H -0.022587 -0.001377 -0.000006 -0.000017 0.000307 0.347483 7 8 9 1 O -0.022587 -0.026492 -0.022587 2 Si -0.001377 0.000153 -0.001377 3 H -0.000006 0.000008 -0.000006 4 H 0.000307 -0.000006 -0.000017 5 H -0.000017 -0.000006 0.000307 6 Si 0.347484 0.369401 0.347483 7 H 0.816622 -0.018204 -0.021107 8 H -0.018204 0.776738 -0.018204 9 H -0.021107 -0.018204 0.816624 Mulliken atomic charges: 1 1 O -0.994349 2 Si 0.782792 3 H -0.083388 4 H -0.101115 5 H -0.101115 6 Si 0.782793 7 H -0.101115 8 H -0.083388 9 H -0.101115 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.994349 2 Si 0.497175 6 Si 0.497175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 295.8467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.1457 Z= 0.0000 Tot= 1.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8980 YY= -35.3564 ZZ= -34.4958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0188 YY= -1.4397 ZZ= -0.5791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8850 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2889 XXZ= 0.0000 XZZ= 0.0000 YZZ= 3.4479 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.6629 YYYY= -97.1137 ZZZZ= -89.2860 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0004 ZZZY= 0.0000 XXYY= -114.9112 XXZZ= -112.4809 YYZZ= -32.0870 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 4.624390253731D+01 E-N=-2.918184904192D+02 KE= 8.139695803152D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1180. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000000003 -0.013158186 0.000000004 2 14 -0.036583922 0.005081385 0.000000245 3 1 0.009575793 -0.015582755 0.000000365 4 1 0.007841268 0.008540627 0.012405711 5 1 0.007841285 0.008539837 -0.012406262 6 14 0.036583892 0.005081468 -0.000000057 7 1 -0.007841221 0.008539803 0.012406086 8 1 -0.009575794 -0.015582755 -0.000000409 9 1 -0.007841297 0.008540576 -0.012405682 ------------------------------------------------------------------- Cartesian Forces: Max 0.036583922 RMS 0.013227205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018262870 RMS 0.009703968 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.03397 0.03397 0.10477 0.10477 0.11184 Eigenvalues --- 0.11184 0.15115 0.15115 0.15115 0.15115 Eigenvalues --- 0.15181 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.39591 Eigenvalues --- 0.395911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43979759D-02 EMin= 3.39715411D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05228426 RMS(Int)= 0.00117259 Iteration 2 RMS(Cart)= 0.00114696 RMS(Int)= 0.00074291 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00074291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15814 0.00868 0.00000 0.02116 0.02116 3.17929 R2 3.15814 0.00868 0.00000 0.02116 0.02116 3.17929 R3 2.91207 -0.01826 0.00000 -0.10988 -0.10988 2.80219 R4 2.91533 -0.01652 0.00000 -0.09980 -0.09980 2.81554 R5 2.91533 -0.01652 0.00000 -0.09980 -0.09980 2.81554 R6 2.91533 -0.01652 0.00000 -0.09980 -0.09980 2.81554 R7 2.91207 -0.01826 0.00000 -0.10988 -0.10988 2.80219 R8 2.91533 -0.01652 0.00000 -0.09980 -0.09980 2.81554 A1 2.50145 0.01542 0.00000 0.05833 0.05833 2.55978 A2 1.85605 0.00597 0.00000 0.03994 0.04013 1.89618 A3 1.98576 -0.00737 0.00000 -0.04524 -0.04598 1.93979 A4 1.98576 -0.00737 0.00000 -0.04524 -0.04597 1.93979 A5 1.88350 0.00287 0.00000 0.02178 0.02196 1.90546 A6 1.88350 0.00287 0.00000 0.02178 0.02196 1.90546 A7 1.86482 0.00395 0.00000 0.01347 0.01190 1.87672 A8 1.98576 -0.00737 0.00000 -0.04524 -0.04597 1.93979 A9 1.85605 0.00597 0.00000 0.03994 0.04013 1.89618 A10 1.98576 -0.00737 0.00000 -0.04524 -0.04598 1.93979 A11 1.88350 0.00287 0.00000 0.02178 0.02196 1.90546 A12 1.86482 0.00395 0.00000 0.01347 0.01190 1.87672 A13 1.88350 0.00287 0.00000 0.02178 0.02196 1.90546 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.07067 0.00326 0.00000 0.02733 0.02594 -1.04472 D3 1.07073 -0.00326 0.00000 -0.02733 -0.02595 1.04478 D4 1.07072 -0.00326 0.00000 -0.02733 -0.02595 1.04478 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.07067 0.00326 0.00000 0.02733 0.02594 -1.04472 Item Value Threshold Converged? Maximum Force 0.018263 0.000450 NO RMS Force 0.009704 0.000300 NO Maximum Displacement 0.088086 0.001800 NO RMS Displacement 0.052496 0.001200 NO Predicted change in Energy=-7.790784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.412409 0.000000 2 14 0 -1.611721 -0.070140 0.000001 3 1 0 -2.468829 1.139911 -0.000038 4 1 0 -1.926378 -0.892746 -1.201734 5 1 0 -1.926395 -0.892681 1.201775 6 14 0 1.611721 -0.070140 0.000000 7 1 0 1.926394 -0.892683 -1.201774 8 1 0 2.468829 1.139911 0.000037 9 1 0 1.926379 -0.892745 1.201735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.682409 0.000000 3 H 2.573786 1.482855 0.000000 4 H 2.618879 1.489918 2.422813 0.000000 5 H 2.618877 1.489918 2.422812 2.403509 0.000000 6 Si 1.682409 3.223442 4.256185 3.826093 3.826107 7 H 2.618877 3.826107 4.989347 3.852772 4.541038 8 H 2.573786 4.256185 4.937658 4.989368 4.989348 9 H 2.618879 3.826094 4.989368 4.540968 3.852773 6 7 8 9 6 Si 0.000000 7 H 1.489918 0.000000 8 H 1.482855 2.422812 0.000000 9 H 1.489918 2.403509 2.422812 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.411354 0.000000 2 14 0 -1.611721 -0.071195 0.000000 3 1 0 -2.468829 1.138856 -0.000038 4 1 0 -1.926378 -0.893801 -1.201734 5 1 0 -1.926395 -0.893736 1.201775 6 14 0 1.611721 -0.071195 0.000000 7 1 0 1.926394 -0.893738 -1.201774 8 1 0 2.468829 1.138856 0.000036 9 1 0 1.926379 -0.893800 1.201735 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5546338 2.8325894 2.7860338 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6109679545 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1188. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6231775682 A.U. after 11 cycles Convg = 0.6847D-09 -V/T = 2.0624 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1188. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000000001 -0.007697285 0.000000003 2 14 -0.003779837 0.003254664 0.000000113 3 1 0.000435639 -0.000282485 -0.000000021 4 1 0.001086043 0.000438242 -0.000239140 5 1 0.001086019 0.000438219 0.000239072 6 14 0.003779838 0.003254663 -0.000000064 7 1 -0.001086005 0.000438229 -0.000239088 8 1 -0.000435636 -0.000282487 -0.000000009 9 1 -0.001086060 0.000438239 0.000239134 ------------------------------------------------------------------- Cartesian Forces: Max 0.007697285 RMS 0.002066148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010474159 RMS 0.002226216 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.08D-03 DEPred=-7.79D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7392D-01 Trust test= 1.04D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03397 0.03397 0.10931 0.10934 0.11105 Eigenvalues --- 0.11105 0.14382 0.15115 0.15115 0.15115 Eigenvalues --- 0.15158 0.15181 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16835 0.24612 0.39591 Eigenvalues --- 0.397371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.51995541D-04 EMin= 3.39715411D-02 Quartic linear search produced a step of 0.09171. Iteration 1 RMS(Cart)= 0.02081718 RMS(Int)= 0.00031651 Iteration 2 RMS(Cart)= 0.00059111 RMS(Int)= 0.00010593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17929 0.00002 0.00194 -0.00119 0.00075 3.18005 R2 3.17929 0.00002 0.00194 -0.00119 0.00075 3.18005 R3 2.80219 -0.00048 -0.01008 0.00425 -0.00583 2.79636 R4 2.81554 -0.00028 -0.00915 0.00500 -0.00415 2.81139 R5 2.81554 -0.00028 -0.00915 0.00500 -0.00415 2.81139 R6 2.81554 -0.00028 -0.00915 0.00500 -0.00415 2.81139 R7 2.80219 -0.00048 -0.01008 0.00425 -0.00583 2.79636 R8 2.81554 -0.00028 -0.00915 0.00500 -0.00415 2.81139 A1 2.55978 0.01047 0.00535 0.04198 0.04733 2.60711 A2 1.89618 0.00035 0.00368 -0.00013 0.00356 1.89974 A3 1.93979 -0.00187 -0.00422 -0.00963 -0.01396 1.92583 A4 1.93979 -0.00187 -0.00422 -0.00963 -0.01396 1.92583 A5 1.90546 0.00086 0.00201 0.00452 0.00655 1.91201 A6 1.90546 0.00086 0.00201 0.00453 0.00655 1.91201 A7 1.87672 0.00175 0.00109 0.01081 0.01167 1.88840 A8 1.93979 -0.00187 -0.00422 -0.00963 -0.01396 1.92583 A9 1.89618 0.00035 0.00368 -0.00013 0.00356 1.89974 A10 1.93979 -0.00187 -0.00422 -0.00963 -0.01396 1.92583 A11 1.90546 0.00086 0.00201 0.00452 0.00655 1.91201 A12 1.87672 0.00175 0.00109 0.01081 0.01167 1.88840 A13 1.90546 0.00086 0.00201 0.00452 0.00655 1.91201 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04472 0.00014 0.00238 -0.00041 0.00178 -1.04295 D3 1.04478 -0.00014 -0.00238 0.00041 -0.00178 1.04300 D4 1.04478 -0.00014 -0.00238 0.00041 -0.00178 1.04300 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04472 0.00014 0.00238 -0.00041 0.00178 -1.04295 Item Value Threshold Converged? Maximum Force 0.010474 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.077207 0.001800 NO RMS Displacement 0.020674 0.001200 NO Predicted change in Energy=-3.469339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.371553 0.000000 2 14 0 -1.623072 -0.072830 0.000001 3 1 0 -2.453948 1.151656 -0.000037 4 1 0 -1.936344 -0.887059 -1.205075 5 1 0 -1.936360 -0.886995 1.205116 6 14 0 1.623072 -0.072830 0.000000 7 1 0 1.936359 -0.886997 -1.205114 8 1 0 2.453948 1.151656 0.000036 9 1 0 1.936344 -0.887057 1.205077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.682807 0.000000 3 H 2.574960 1.479771 0.000000 4 H 2.604945 1.487722 2.424127 0.000000 5 H 2.604945 1.487722 2.424127 2.410191 0.000000 6 Si 1.682807 3.246145 4.256931 3.845077 3.845091 7 H 2.604945 3.845091 4.988298 3.872703 4.561487 8 H 2.574960 4.256931 4.907896 4.988318 4.988298 9 H 2.604945 3.845078 4.988318 4.561419 3.872704 6 7 8 9 6 Si 0.000000 7 H 1.487722 0.000000 8 H 1.479771 2.424127 0.000000 9 H 1.487722 2.410191 2.424127 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.378973 0.000000 2 14 0 -1.623072 -0.065411 0.000001 3 1 0 -2.453948 1.159076 -0.000037 4 1 0 -1.936344 -0.879640 -1.205076 5 1 0 -1.936360 -0.879576 1.205116 6 14 0 1.623072 -0.065411 -0.000001 7 1 0 1.936359 -0.879578 -1.205115 8 1 0 2.453948 1.159076 0.000035 9 1 0 1.936344 -0.879638 1.205077 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5904327 2.7997215 2.7616134 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6207343463 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1192. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6237112649 A.U. after 11 cycles Convg = 0.8559D-09 -V/T = 2.0624 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1192. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.006050865 0.000000003 2 14 0.001519934 0.002609464 0.000000013 3 1 -0.000462596 0.000522711 -0.000000015 4 1 -0.000113421 -0.000053375 -0.000466115 5 1 -0.000113414 -0.000053367 0.000466107 6 14 -0.001519933 0.002609457 -0.000000006 7 1 0.000113418 -0.000053360 -0.000466105 8 1 0.000462597 0.000522710 0.000000004 9 1 0.000113415 -0.000053375 0.000466113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050865 RMS 0.001449882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008618183 RMS 0.001737861 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.34D-04 DEPred=-3.47D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.4853D-01 1.8097D-01 Trust test= 1.54D+00 RLast= 6.03D-02 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03397 0.03397 0.06167 0.11051 0.11137 Eigenvalues --- 0.11137 0.11203 0.15115 0.15115 0.15115 Eigenvalues --- 0.15176 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16879 0.24566 0.39591 Eigenvalues --- 0.432131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.62850657D-04 EMin= 3.39715411D-02 Quartic linear search produced a step of 1.45907. Iteration 1 RMS(Cart)= 0.06715855 RMS(Int)= 0.00221203 Iteration 2 RMS(Cart)= 0.00441647 RMS(Int)= 0.00009481 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18005 -0.00160 0.00110 -0.00829 -0.00719 3.17285 R2 3.18005 -0.00160 0.00110 -0.00829 -0.00719 3.17285 R3 2.79636 0.00069 -0.00850 0.00643 -0.00207 2.79429 R4 2.81139 0.00043 -0.00605 0.00219 -0.00387 2.80752 R5 2.81139 0.00043 -0.00605 0.00219 -0.00387 2.80752 R6 2.81139 0.00043 -0.00605 0.00219 -0.00387 2.80752 R7 2.79636 0.00069 -0.00850 0.00643 -0.00207 2.79429 R8 2.81139 0.00043 -0.00605 0.00219 -0.00387 2.80752 A1 2.60711 0.00862 0.06906 0.05824 0.12730 2.73441 A2 1.89974 0.00007 0.00519 0.00098 0.00617 1.90590 A3 1.92583 -0.00001 -0.02036 0.00480 -0.01567 1.91016 A4 1.92583 -0.00001 -0.02036 0.00480 -0.01567 1.91016 A5 1.91201 -0.00018 0.00955 -0.00550 0.00404 1.91605 A6 1.91201 -0.00018 0.00955 -0.00550 0.00404 1.91605 A7 1.88840 0.00030 0.01703 0.00025 0.01707 1.90547 A8 1.92583 -0.00001 -0.02036 0.00480 -0.01567 1.91016 A9 1.89974 0.00007 0.00519 0.00098 0.00617 1.90590 A10 1.92583 -0.00001 -0.02036 0.00480 -0.01567 1.91016 A11 1.91201 -0.00018 0.00955 -0.00550 0.00404 1.91605 A12 1.88840 0.00030 0.01703 0.00025 0.01707 1.90547 A13 1.91201 -0.00018 0.00955 -0.00550 0.00404 1.91605 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04295 -0.00018 0.00259 -0.00321 -0.00078 -1.04373 D3 1.04300 0.00018 -0.00259 0.00321 0.00078 1.04378 D4 1.04300 0.00018 -0.00259 0.00321 0.00078 1.04378 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04295 -0.00018 0.00259 -0.00321 -0.00078 -1.04373 Item Value Threshold Converged? Maximum Force 0.008618 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.215268 0.001800 NO RMS Displacement 0.065855 0.001200 NO Predicted change in Energy=-5.389294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.257638 0.000000 2 14 0 -1.644323 -0.081838 0.000001 3 1 0 -2.402914 1.187420 -0.000035 4 1 0 -1.986190 -0.871956 -1.210812 5 1 0 -1.986202 -0.871897 1.210849 6 14 0 1.644323 -0.081838 0.000000 7 1 0 1.986202 -0.871898 -1.210848 8 1 0 2.402915 1.187420 0.000033 9 1 0 1.986190 -0.871955 1.210814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.679001 0.000000 3 H 2.576527 1.478674 0.000000 4 H 2.585924 1.485675 2.425010 0.000000 5 H 2.585924 1.485674 2.425011 2.421661 0.000000 6 Si 1.679001 3.288646 4.241597 3.907810 3.907821 7 H 2.585924 3.907821 4.997120 3.972392 4.652377 8 H 2.576527 4.241597 4.805829 4.997141 4.997120 9 H 2.585924 3.907810 4.997141 4.652320 3.972392 6 7 8 9 6 Si 0.000000 7 H 1.485674 0.000000 8 H 1.478674 2.425010 0.000000 9 H 1.485675 2.421662 2.425010 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.289620 0.000000 2 14 0 -1.644323 -0.049856 0.000001 3 1 0 -2.402914 1.219401 -0.000035 4 1 0 -1.986190 -0.839975 -1.210812 5 1 0 -1.986202 -0.839916 1.210849 6 14 0 1.644323 -0.049856 -0.000001 7 1 0 1.986202 -0.839917 -1.210848 8 1 0 2.402915 1.219401 0.000033 9 1 0 1.986190 -0.839973 1.210813 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2237278 2.7356225 2.7150336 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6444364517 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6245149693 A.U. after 11 cycles Convg = 0.3987D-09 -V/T = 2.0622 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000001 -0.003133121 -0.000000001 2 14 0.006599100 0.001577751 -0.000000121 3 1 -0.001158656 0.001051596 0.000000012 4 1 -0.001417003 -0.000531408 -0.000492227 5 1 -0.001416973 -0.000531378 0.000492293 6 14 -0.006599101 0.001577748 0.000000074 7 1 0.001416962 -0.000531384 -0.000492273 8 1 0.001158654 0.001051598 0.000000010 9 1 0.001417015 -0.000531403 0.000492231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006599101 RMS 0.002080938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005468778 RMS 0.001758288 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.04D-04 DEPred=-5.39D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0346D-01 Trust test= 1.49D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02888 0.03397 0.03397 0.11169 0.11169 Eigenvalues --- 0.11170 0.11248 0.15115 0.15115 0.15115 Eigenvalues --- 0.15176 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16633 0.26117 0.39591 Eigenvalues --- 0.445201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85112437D-04 EMin= 2.88769375D-02 Quartic linear search produced a step of 1.17184. Iteration 1 RMS(Cart)= 0.11037424 RMS(Int)= 0.00618940 Iteration 2 RMS(Cart)= 0.01254650 RMS(Int)= 0.00005870 Iteration 3 RMS(Cart)= 0.00006547 RMS(Int)= 0.00004910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17285 -0.00287 -0.00843 -0.01003 -0.01846 3.15439 R2 3.17285 -0.00287 -0.00843 -0.01003 -0.01846 3.15439 R3 2.79429 0.00150 -0.00243 0.00872 0.00629 2.80057 R4 2.80752 0.00101 -0.00453 0.00553 0.00099 2.80851 R5 2.80752 0.00101 -0.00453 0.00553 0.00099 2.80851 R6 2.80752 0.00101 -0.00453 0.00553 0.00099 2.80851 R7 2.79429 0.00150 -0.00243 0.00872 0.00629 2.80057 R8 2.80752 0.00101 -0.00453 0.00553 0.00099 2.80851 A1 2.73441 0.00547 0.14917 0.06276 0.21194 2.94635 A2 1.90590 -0.00001 0.00723 0.00249 0.00973 1.91563 A3 1.91016 0.00206 -0.01837 0.01064 -0.00776 1.90240 A4 1.91016 0.00206 -0.01836 0.01064 -0.00776 1.90240 A5 1.91605 -0.00128 0.00474 -0.00876 -0.00401 1.91204 A6 1.91605 -0.00128 0.00474 -0.00876 -0.00401 1.91204 A7 1.90547 -0.00152 0.02001 -0.00612 0.01379 1.91926 A8 1.91016 0.00206 -0.01836 0.01064 -0.00776 1.90240 A9 1.90590 -0.00001 0.00723 0.00249 0.00973 1.91563 A10 1.91016 0.00206 -0.01837 0.01064 -0.00776 1.90239 A11 1.91605 -0.00128 0.00474 -0.00876 -0.00401 1.91204 A12 1.90547 -0.00152 0.02001 -0.00612 0.01379 1.91926 A13 1.91605 -0.00128 0.00474 -0.00876 -0.00401 1.91204 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04373 -0.00032 -0.00092 -0.00272 -0.00373 -1.04746 D3 1.04378 0.00032 0.00091 0.00272 0.00372 1.04750 D4 1.04378 0.00032 0.00091 0.00272 0.00372 1.04750 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 -1.04373 -0.00032 -0.00091 -0.00272 -0.00373 -1.04746 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.363304 0.001800 NO RMS Displacement 0.115818 0.001200 NO Predicted change in Energy=-4.562894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.065386 0.000000 2 14 0 -1.661286 -0.097312 0.000001 3 1 0 -2.295826 1.241973 -0.000030 4 1 0 -2.074370 -0.843429 -1.217153 5 1 0 -2.074376 -0.843378 1.217184 6 14 0 1.661286 -0.097312 0.000000 7 1 0 2.074376 -0.843379 -1.217182 8 1 0 2.295826 1.241973 0.000028 9 1 0 2.074370 -0.843427 1.217155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.669234 0.000000 3 H 2.579762 1.482000 0.000000 4 H 2.571073 1.486201 2.424733 0.000000 5 H 2.571074 1.486200 2.424735 2.434336 0.000000 6 Si 1.669234 3.322571 4.177609 3.999160 3.999165 7 H 2.571074 3.999165 4.992877 4.148747 4.810227 8 H 2.579762 4.177609 4.591652 4.992899 4.992877 9 H 2.571073 3.999159 4.992899 4.810187 4.148746 6 7 8 9 6 Si 0.000000 7 H 1.486201 0.000000 8 H 1.482000 2.424734 0.000000 9 H 1.486201 2.434337 2.424734 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.138989 0.000000 2 14 0 -1.661286 -0.023709 0.000001 3 1 0 -2.295826 1.315576 -0.000030 4 1 0 -2.074370 -0.769826 -1.217153 5 1 0 -2.074376 -0.769775 1.217183 6 14 0 1.661286 -0.023709 -0.000001 7 1 0 2.074376 -0.769777 -1.217182 8 1 0 2.295826 1.315576 0.000027 9 1 0 2.074370 -0.769825 1.217154 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4661341 2.6829254 2.6794685 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7117593354 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6253291720 A.U. after 12 cycles Convg = 0.2964D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000002 0.000019574 -0.000000005 2 14 0.005804029 0.000025675 -0.000000198 3 1 -0.001009256 0.000775978 0.000000053 4 1 -0.001819218 -0.000405728 0.000158743 5 1 -0.001819189 -0.000405710 -0.000158651 6 14 -0.005804032 0.000025681 0.000000112 7 1 0.001819167 -0.000405735 0.000158678 8 1 0.001009251 0.000775981 0.000000000 9 1 0.001819247 -0.000405717 -0.000158732 ------------------------------------------------------------------- Cartesian Forces: Max 0.005804032 RMS 0.001770268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002864860 RMS 0.001600158 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.14D-04 DEPred=-4.56D-04 R= 1.78D+00 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 8.4853D-01 6.4770D-01 Trust test= 1.78D+00 RLast= 2.16D-01 DXMaxT set to 6.48D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01539 0.03397 0.03397 0.11159 0.11159 Eigenvalues --- 0.11213 0.11244 0.15115 0.15115 0.15115 Eigenvalues --- 0.15177 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16443 0.26533 0.39591 Eigenvalues --- 0.410291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.33471770D-04 EMin= 1.53859882D-02 Quartic linear search produced a step of 0.76589. Iteration 1 RMS(Cart)= 0.10531949 RMS(Int)= 0.00514036 Iteration 2 RMS(Cart)= 0.00981494 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00001643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15439 -0.00115 -0.01414 0.00046 -0.01368 3.14072 R2 3.15439 -0.00115 -0.01414 0.00046 -0.01368 3.14072 R3 2.80057 0.00113 0.00481 0.00475 0.00956 2.81014 R4 2.80851 0.00058 0.00076 0.00189 0.00265 2.81116 R5 2.80851 0.00058 0.00076 0.00189 0.00265 2.81116 R6 2.80851 0.00058 0.00076 0.00189 0.00265 2.81116 R7 2.80057 0.00113 0.00481 0.00475 0.00956 2.81014 R8 2.80851 0.00058 0.00076 0.00189 0.00265 2.81116 A1 2.94635 0.00249 0.16232 0.02308 0.18540 3.13175 A2 1.91563 0.00007 0.00745 0.00136 0.00880 1.92443 A3 1.90240 0.00286 -0.00595 0.01237 0.00641 1.90880 A4 1.90240 0.00286 -0.00595 0.01237 0.00640 1.90880 A5 1.91204 -0.00157 -0.00307 -0.00668 -0.00976 1.90228 A6 1.91204 -0.00157 -0.00307 -0.00668 -0.00976 1.90228 A7 1.91926 -0.00261 0.01056 -0.01256 -0.00204 1.91722 A8 1.90240 0.00286 -0.00595 0.01237 0.00640 1.90880 A9 1.91563 0.00007 0.00745 0.00136 0.00880 1.92443 A10 1.90239 0.00286 -0.00595 0.01237 0.00641 1.90880 A11 1.91204 -0.00157 -0.00307 -0.00668 -0.00976 1.90228 A12 1.91926 -0.00261 0.01056 -0.01256 -0.00204 1.91722 A13 1.91204 -0.00157 -0.00307 -0.00668 -0.00976 1.90228 D1 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04746 -0.00013 -0.00286 0.00024 -0.00263 -1.05009 D3 1.04750 0.00013 0.00285 -0.00024 0.00263 1.05013 D4 1.04750 0.00013 0.00285 -0.00024 0.00263 1.05013 D5 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.04746 -0.00013 -0.00286 0.00024 -0.00263 -1.05009 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.320103 0.001800 NO RMS Displacement 0.105976 0.001200 NO Predicted change in Energy=-2.818671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.104005 0.000000 2 14 0 -1.661977 -0.112188 0.000001 3 1 0 -2.183821 1.280301 -0.000025 4 1 0 -2.151830 -0.812802 -1.217435 5 1 0 -2.151831 -0.812761 1.217459 6 14 0 1.661977 -0.112188 0.000000 7 1 0 2.151831 -0.812762 -1.217458 8 1 0 2.183821 1.280301 0.000022 9 1 0 2.151830 -0.812801 1.217436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.661997 0.000000 3 H 2.585610 1.487059 0.000000 4 H 2.571948 1.487604 2.421609 0.000000 5 H 2.571948 1.487604 2.421610 2.434894 0.000000 6 Si 1.661997 3.323954 4.090133 4.064251 4.064251 7 H 2.571948 4.064252 4.965978 4.303661 4.944727 8 H 2.585610 4.090133 4.367643 4.966000 4.965978 9 H 2.571947 4.064250 4.966000 4.944703 4.303661 6 7 8 9 6 Si 0.000000 7 H 1.487604 0.000000 8 H 1.487059 2.421610 0.000000 9 H 1.487604 2.434894 2.421610 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.007038 2 14 0 1.661977 0.000000 -0.001144 3 1 0 2.183821 -0.000051 1.391344 4 1 0 2.151830 -1.217422 -0.701782 5 1 0 2.151831 1.217472 -0.701694 6 14 0 -1.661977 0.000000 -0.001144 7 1 0 -2.151831 -1.217445 -0.701742 8 1 0 -2.183821 -0.000004 1.391344 9 1 0 -2.151830 1.217449 -0.701735 --------------------------------------------------------------------- Rotational constants (GHZ): 42.6009506 2.6779148 2.6766792 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7561213645 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257073602 A.U. after 13 cycles Convg = 0.3820D-09 -V/T = 2.0619 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000001 0.001077347 -0.000000007 2 14 0.000432476 -0.000331515 -0.000000135 3 1 -0.000145835 0.000017334 0.000000055 4 1 -0.000941077 -0.000112247 0.000626931 5 1 -0.000941074 -0.000112244 -0.000626876 6 14 -0.000432480 -0.000331505 0.000000067 7 1 0.000941057 -0.000112271 0.000626894 8 1 0.000145830 0.000017336 -0.000000006 9 1 0.000941103 -0.000112235 -0.000626922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077347 RMS 0.000507814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001849231 RMS 0.000972275 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.78D-04 DEPred=-2.82D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.0893D+00 5.6679D-01 Trust test= 1.34D+00 RLast= 1.89D-01 DXMaxT set to 6.48D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01403 0.03397 0.03397 0.11097 0.11097 Eigenvalues --- 0.11148 0.11240 0.15115 0.15115 0.15115 Eigenvalues --- 0.15176 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16121 0.16509 0.22761 0.39591 Eigenvalues --- 0.427371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01422776D-04 EMin= 1.40322193D-02 Quartic linear search produced a step of 0.11246. New curvilinear step failed, DQL= 7.69D+00 SP=-4.81D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-4.38D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.87D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.27D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-2.59D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-1.84D-02. New curvilinear step failed, DQL= 7.70D+00 SP=-1.02D-02. New curvilinear step failed, DQL= 7.70D+00 SP=-1.73D-03. New curvilinear step failed, DQL= 7.70D+00 SP=-6.24D-03. New curvilinear step failed, DQL= 7.70D+00 SP=-1.49D-02. Iteration 1 RMS(Cart)= 0.01463505 RMS(Int)= 1.48094545 Iteration 2 RMS(Cart)= 1.80623527 RMS(Int)= 1.63649745 Iteration 3 RMS(Cart)= 1.49847004 RMS(Int)= 2.16231997 Iteration 4 RMS(Cart)= 1.98813254 RMS(Int)= 3.18532006 Iteration 5 RMS(Cart)= 3.05713188 RMS(Int)= 5.48860018 Iteration 6 RMS(Cart)= 5.35510650 RMS(Int)= 10.37617828 Iteration 7 RMS(Cart)= 10.12611703 RMS(Int)= 20.34954937 Iteration 8 RMS(Cart)= 19.87712479 RMS(Int)= 40.44743053 Iteration 9 RMS(Cart)= 39.88520039 RMS(Int)= 80.80564038 Iteration 10 RMS(Cart)= 80.57306208 RMS(Int)=161.73318341 Iteration 11 RMS(Cart)=162.83454774 RMS(Int)=323.90829451 Iteration 12 RMS(Cart)=328.78645519 RMS(Int)=648.86089504 Iteration 13 RMS(Cart)=663.42784132 RMS(Int)=************ Iteration 14 RMS(Cart)=************ RMS(Int)=************ Iteration 15 RMS(Cart)=************ RMS(Int)=************ Iteration 16 RMS(Cart)=************ RMS(Int)=************ Iteration 17 RMS(Cart)=************ RMS(Int)=************ Iteration 18 RMS(Cart)=************ RMS(Int)=************ Iteration 19 RMS(Cart)=************ RMS(Int)=************ Iteration 20 RMS(Cart)=************ RMS(Int)=************ Iteration 21 RMS(Cart)=************ RMS(Int)=************ Iteration 22 RMS(Cart)=************ RMS(Int)=************ Iteration 23 RMS(Cart)=************ RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 RMS(Cart)=************ RMS(Int)=************ Iteration 37 RMS(Cart)=************ RMS(Int)=************ Iteration 38 RMS(Cart)=************ RMS(Int)=************ Iteration 39 RMS(Cart)=************ RMS(Int)=************ Iteration 40 RMS(Cart)=************ RMS(Int)=************ Iteration 41 RMS(Cart)=************ RMS(Int)=************ Iteration 42 RMS(Cart)=************ RMS(Int)=************ Iteration 43 RMS(Cart)=************ RMS(Int)=************ Iteration 44 RMS(Cart)=************ RMS(Int)=************ Iteration 45 RMS(Cart)=************ RMS(Int)=************ Iteration 46 RMS(Cart)=************ RMS(Int)=************ Iteration 47 RMS(Cart)=************ RMS(Int)=************ Iteration 48 RMS(Cart)=************ RMS(Int)=************ Iteration 49 RMS(Cart)=************ RMS(Int)=************ Iteration 50 RMS(Cart)=************ RMS(Int)=************ Iteration 51 RMS(Cart)=************ RMS(Int)=************ Iteration 52 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X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14072 0.00160 -0.00154 0.00524 0.00377 3.14448 R2 3.14072 0.00160 -0.00154 0.00524 0.00377 3.14448 R3 2.81014 0.00007 0.00108 -0.00022 0.00094 2.81107 R4 2.81116 -0.00015 0.00030 -0.00067 -0.00020 2.81096 R5 2.81116 -0.00015 0.00030 -0.00067 -0.00020 2.81096 R6 2.81116 -0.00015 0.00030 -0.00067 -0.00020 2.81096 R7 2.81014 0.00007 0.00108 -0.00022 0.00094 2.81107 R8 2.81116 -0.00015 0.00030 -0.00067 -0.00020 2.81096 A1 3.13175 0.00025 0.02085 -0.00802 0.00688 3.13863 A2 1.92443 -0.00028 0.00099 -0.00232 -0.00134 1.92309 A3 1.90880 0.00170 0.00072 0.00704 0.00776 1.91656 A4 1.90880 0.00170 0.00072 0.00704 0.00776 1.91656 A5 1.90228 -0.00065 -0.00110 -0.00154 -0.00260 1.89968 A6 1.90228 -0.00065 -0.00110 -0.00154 -0.00260 1.89968 A7 1.91722 -0.00185 -0.00023 -0.00881 -0.00919 1.90804 A8 1.90880 0.00170 0.00072 0.00704 0.00776 1.91656 A9 1.92443 -0.00028 0.00099 -0.00232 -0.00134 1.92309 A10 1.90880 0.00170 0.00072 0.00704 0.00776 1.91656 A11 1.90228 -0.00065 -0.00110 -0.00154 -0.00260 1.89968 A12 1.91722 -0.00185 -0.00023 -0.00881 -0.00919 1.90804 A13 1.90228 -0.00065 -0.00110 -0.00154 -0.00260 1.89968 D1 -3.14157 0.00000 0.00000 0.00000 3.14159 0.00002 D2 -1.05009 0.00009 -0.00030 0.00108 -3.14076 2.09234 D3 1.05013 -0.00009 0.00030 -0.00108 3.14076 -2.09230 D4 1.05013 -0.00009 0.00030 -0.00108 3.14076 -2.09230 D5 -3.14158 0.00000 0.00000 0.00000 3.14159 0.00002 D6 -1.05009 0.00009 -0.00030 0.00108 -3.14076 2.09233 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.032741 0.001800 NO RMS Displacement 0.014635 0.001200 NO Predicted change in Energy=-1.063765D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.116299 0.000000 2 14 0 -1.663988 -0.113832 0.000000 3 1 0 -2.175201 1.283123 -0.000024 4 1 0 -2.169156 -0.810317 -1.213408 5 1 0 -2.169156 -0.810277 1.213432 6 14 0 1.663988 -0.113832 0.000000 7 1 0 2.169156 -0.810278 -1.213431 8 1 0 2.175201 1.283123 0.000022 9 1 0 2.169156 -0.810316 1.213410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663990 0.000000 3 H 2.586481 1.487556 0.000000 4 H 2.580554 1.487497 2.419676 0.000000 5 H 2.580554 1.487497 2.419677 2.426840 0.000000 6 Si 1.663990 3.327976 4.085444 4.080495 4.080496 7 H 2.580554 4.080496 4.972738 4.338312 4.970977 8 H 2.586481 4.085444 4.350402 4.972760 4.972738 9 H 2.580554 4.080495 4.972760 4.970955 4.338312 6 7 8 9 6 Si 0.000000 7 H 1.487497 0.000000 8 H 1.487556 2.419676 0.000000 9 H 1.487497 2.426841 2.419676 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.002189 2 14 0 1.663988 0.000000 0.000278 3 1 0 2.175201 -0.000049 1.397233 4 1 0 2.169156 -1.213396 -0.696229 5 1 0 2.169156 1.213445 -0.696145 6 14 0 -1.663988 0.000000 0.000278 7 1 0 -2.169156 -1.213418 -0.696190 8 1 0 -2.175201 -0.000004 1.397233 9 1 0 -2.169156 1.213422 -0.696184 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7393712 2.6694087 2.6687516 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6968796618 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257796936 A.U. after 10 cycles Convg = 0.3255D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000439334 -0.000000005 2 14 0.000443073 0.000013551 -0.000000058 3 1 0.000057739 -0.000066410 0.000000027 4 1 -0.000296996 -0.000083402 0.000333150 5 1 -0.000297003 -0.000083406 -0.000333125 6 14 -0.000443075 0.000013557 0.000000026 7 1 0.000296994 -0.000083420 0.000333133 8 1 -0.000057741 -0.000066409 -0.000000002 9 1 0.000297010 -0.000083396 -0.000333146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443075 RMS 0.000229822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000758682 RMS 0.000320016 Search for a local minimum. Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -7.23D-05 DEPred=-1.06D+00 R= 6.80D-05 Trust test= 6.80D-05 RLast= 7.69D+00 DXMaxT set to 3.24D-01 Eigenvalues --- 0.01420 0.02951 0.03397 0.09805 0.11072 Eigenvalues --- 0.11089 0.11097 0.15115 0.15115 0.15115 Eigenvalues --- 0.15177 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16144 0.16233 0.26173 0.39591 Eigenvalues --- 0.444221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.69283139D-06. DIIS coeffs: 1.37691 -0.37691 Maximum step size ( 0.324) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.07668501 RMS(Int)= 0.04602973 Iteration 2 RMS(Cart)= 0.00575507 RMS(Int)= 0.04585340 Iteration 3 RMS(Cart)= 0.00044133 RMS(Int)= 0.04585298 Iteration 4 RMS(Cart)= 0.00003576 RMS(Int)= 0.04585297 Iteration 5 RMS(Cart)= 0.00000371 RMS(Int)= 0.04585297 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.04585297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14448 0.00009 0.00016 -0.00009 0.00007 3.14455 R2 3.14448 0.00009 0.00016 -0.00009 0.00007 3.14455 R3 2.81107 -0.00008 0.00004 -0.00012 -0.00008 2.81100 R4 2.81096 -0.00013 -0.00001 -0.00008 -0.00009 2.81088 R5 2.81096 -0.00013 -0.00001 -0.00008 -0.00009 2.81088 R6 2.81096 -0.00013 -0.00001 -0.00008 -0.00009 2.81088 R7 2.81107 -0.00008 0.00004 -0.00012 -0.00008 2.81100 R8 2.81096 -0.00013 -0.00001 -0.00008 -0.00009 2.81088 A1 3.13863 -0.00002 0.00029 -0.00082 -0.00053 3.13810 A2 1.92309 -0.00020 -0.00006 -0.00012 -0.03451 1.88858 A3 1.91656 0.00058 0.00033 0.00006 0.00607 1.92263 A4 1.91656 0.00058 0.00033 0.00005 0.03444 1.95100 A5 1.89968 -0.00011 -0.00011 0.00015 -0.07007 1.82961 A6 1.89968 -0.00011 -0.00011 0.00013 -0.00363 1.89605 A7 1.90804 -0.00076 -0.00039 -0.00027 0.06209 1.97012 A8 1.91656 0.00058 0.00033 0.00005 0.03444 1.95100 A9 1.92309 -0.00020 -0.00006 -0.00012 -0.03451 1.88858 A10 1.91656 0.00058 0.00033 0.00006 0.00607 1.92263 A11 1.89968 -0.00011 -0.00011 0.00013 -0.00363 1.89605 A12 1.90804 -0.00076 -0.00039 -0.00027 0.06209 1.97012 A13 1.89968 -0.00011 -0.00011 0.00015 -0.07007 1.82961 D1 0.00002 0.00000 0.13234 -0.00005 0.07619 0.07621 D2 2.09234 0.00011 -0.13230 0.00010 -0.02533 2.06700 D3 -2.09230 -0.00011 0.13230 -0.00017 0.08136 -2.01094 D4 -2.09230 -0.00011 0.13230 -0.00017 0.08136 -2.01094 D5 0.00002 0.00000 0.13234 -0.00005 0.07619 0.07621 D6 2.09233 0.00011 -0.13230 0.00010 -0.02533 2.06700 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.155896 0.001800 NO RMS Displacement 0.077814 0.001200 NO Predicted change in Energy=-1.872812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.150976 0.000000 2 14 0 -1.663907 -0.148070 0.019609 3 1 0 -2.127479 1.261671 -0.082520 4 1 0 -2.192104 -0.811958 -1.202182 5 1 0 -2.202174 -0.735608 1.275627 6 14 0 1.663907 -0.148070 -0.019609 7 1 0 2.202174 -0.735609 -1.275626 8 1 0 2.127479 1.261671 0.082519 9 1 0 2.192104 -0.811956 1.202184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.664025 0.000000 3 H 2.555102 1.487515 0.000000 4 H 2.586013 1.487452 2.357489 0.000000 5 H 2.611243 1.487452 2.416457 2.479006 0.000000 6 Si 1.664025 3.328045 4.045484 4.087548 4.119396 7 H 2.611243 4.119396 4.915132 4.395555 5.089909 8 H 2.555102 4.045484 4.258158 4.960765 4.915133 9 H 2.586012 4.087548 4.960765 5.000226 4.395555 6 7 8 9 6 Si 0.000000 7 H 1.487452 0.000000 8 H 1.487515 2.416457 0.000000 9 H 1.487452 2.479006 2.357490 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.009891 2 14 0 1.664017 0.004423 -0.006985 3 1 0 2.126637 -0.101934 1.402756 4 1 0 2.181041 -1.222138 -0.670874 5 1 0 2.213724 1.255476 -0.594522 6 14 0 -1.664017 -0.004423 -0.006985 7 1 0 -2.213724 -1.255475 -0.594525 8 1 0 -2.126637 0.101930 1.402756 9 1 0 -2.181041 1.222140 -0.670871 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8332669 2.6724764 2.6637387 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6923064580 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1198. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. DSYEVD returned Info= 75 IAlg= 4 N= 37 NDim= 37 NE2= 12752866 trying DSYEV. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6241273428 A.U. after 11 cycles Convg = 0.3401D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1198. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.006106160 0.000000000 2 14 0.000042086 0.009299649 -0.005118622 3 1 -0.000917700 0.000824247 0.002574166 4 1 -0.000059487 -0.004774000 0.002596078 5 1 0.000908147 -0.002296815 -0.001796745 6 14 -0.000042087 0.009299663 0.005118581 7 1 -0.000908155 -0.002296827 0.001796754 8 1 0.000917697 0.000824240 -0.002574145 9 1 0.000059499 -0.004773996 -0.002596068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009299663 RMS 0.003634592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006154749 RMS 0.003352332 Search for a local minimum. Step number 8 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.65D-03 DEPred=-1.87D-03 R=-8.82D-01 Trust test=-8.82D-01 RLast= 2.20D-01 DXMaxT set to 1.62D-01 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04733044 RMS(Int)= 0.00134600 Iteration 2 RMS(Cart)= 0.00137724 RMS(Int)= 0.00052002 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00052002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14455 0.00001 0.00000 0.00010 0.00010 3.14465 R2 3.14455 0.00001 0.00000 0.00010 0.00010 3.14465 R3 2.81100 0.00089 0.00000 0.00723 0.00723 2.81823 R4 2.81088 0.00002 0.00000 0.00016 0.00016 2.81103 R5 2.81088 -0.00094 0.00000 -0.00763 -0.00763 2.80325 R6 2.81088 -0.00094 0.00000 -0.00763 -0.00763 2.80325 R7 2.81100 0.00089 0.00000 0.00723 0.00723 2.81823 R8 2.81088 0.00002 0.00000 0.00016 0.00016 2.81103 A1 3.13810 0.00016 0.00000 0.00129 0.00129 3.13939 A2 1.88858 0.00465 0.00000 0.03780 0.03745 1.92603 A3 1.92263 -0.00018 0.00000 -0.00147 -0.00234 1.92029 A4 1.95100 -0.00434 0.00000 -0.03524 -0.03574 1.91526 A5 1.82961 0.00540 0.00000 0.04384 0.04312 1.87272 A6 1.89605 0.00033 0.00000 0.00267 0.00269 1.89873 A7 1.97012 -0.00477 0.00000 -0.03878 -0.03976 1.93036 A8 1.95100 -0.00434 0.00000 -0.03524 -0.03574 1.91526 A9 1.88858 0.00465 0.00000 0.03780 0.03745 1.92603 A10 1.92263 -0.00018 0.00000 -0.00147 -0.00234 1.92029 A11 1.89605 0.00033 0.00000 0.00267 0.00269 1.89873 A12 1.97012 -0.00477 0.00000 -0.03878 -0.03976 1.93036 A13 1.82961 0.00540 0.00000 0.04384 0.04312 1.87272 D1 0.07621 -0.00271 0.00000 -0.02203 -0.02264 0.05358 D2 2.06700 0.00615 0.00000 0.05000 0.04981 2.11681 D3 -2.01094 -0.00350 0.00000 -0.02845 -0.02765 -2.03859 D4 -2.01094 -0.00350 0.00000 -0.02845 -0.02765 -2.03859 D5 0.07621 -0.00271 0.00000 -0.02203 -0.02264 0.05357 D6 2.06700 0.00615 0.00000 0.05000 0.04981 2.11681 Item Value Threshold Converged? Maximum Force 0.006155 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.101844 0.001800 NO RMS Displacement 0.047546 0.001200 NO Predicted change in Energy=-2.876128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.124294 0.000000 2 14 0 -1.664072 -0.122462 0.002873 3 1 0 -2.181372 1.274331 -0.071110 4 1 0 -2.176294 -0.847655 -1.190645 5 1 0 -2.163544 -0.751520 1.250005 6 14 0 1.664072 -0.122462 -0.002872 7 1 0 2.163544 -0.751522 -1.250004 8 1 0 2.181372 1.274331 0.071109 9 1 0 2.176294 -0.847653 1.190647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.664076 0.000000 3 H 2.592218 1.491342 0.000000 4 H 2.584017 1.487536 2.399210 0.000000 5 H 2.576208 1.483417 2.418623 2.442576 0.000000 6 Si 1.664076 3.328149 4.091837 4.084743 4.076280 7 H 2.576208 4.076280 4.936817 4.341309 4.997373 8 H 2.592218 4.091837 4.365062 5.008403 4.936817 9 H 2.584017 4.084743 5.008403 4.961409 4.341308 6 7 8 9 6 Si 0.000000 7 H 1.483417 0.000000 8 H 1.491342 2.418623 0.000000 9 H 1.487536 2.442576 2.399210 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.003509 2 14 0 -1.664073 0.002038 0.001677 3 1 0 -2.181336 -0.072205 -1.395116 4 1 0 -2.175697 -1.191736 0.726871 5 1 0 -2.164170 1.248920 0.630734 6 14 0 1.664073 -0.002038 0.001677 7 1 0 2.164170 -1.248919 0.630738 8 1 0 2.181336 0.072201 -1.395116 9 1 0 2.175697 1.191738 0.726867 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8009047 2.6696227 2.6664234 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6887044287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6255945700 A.U. after 13 cycles Convg = 0.3631D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.000074209 0.000000002 2 14 0.000117250 0.003615910 -0.002150726 3 1 0.000892544 -0.000783041 0.000900096 4 1 -0.000022472 -0.001531667 0.001091488 5 1 -0.000927965 -0.001264097 0.000201872 6 14 -0.000117249 0.003615917 0.002150705 7 1 0.000927963 -0.001264103 -0.000201867 8 1 -0.000892544 -0.000783042 -0.000900085 9 1 0.000022474 -0.001531667 -0.001091484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615917 RMS 0.001387097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002245413 RMS 0.001072144 Search for a local minimum. Step number 9 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 7 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02906210 RMS(Int)= 0.00047005 Iteration 2 RMS(Cart)= 0.00052228 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14465 -0.00006 0.00000 -0.00132 -0.00132 3.14333 R2 3.14465 -0.00006 0.00000 -0.00132 -0.00132 3.14333 R3 2.81823 -0.00109 0.00000 -0.02422 -0.02422 2.79401 R4 2.81103 -0.00012 0.00000 -0.00270 -0.00270 2.80833 R5 2.80325 0.00102 0.00000 0.02267 0.02267 2.82592 R6 2.80325 0.00102 0.00000 0.02267 0.02267 2.82592 R7 2.81823 -0.00109 0.00000 -0.02422 -0.02422 2.79401 R8 2.81103 -0.00012 0.00000 -0.00270 -0.00270 2.80833 A1 3.13939 -0.00017 0.00000 -0.00368 -0.00368 3.13571 A2 1.92603 -0.00049 0.00000 -0.01101 -0.01101 1.91502 A3 1.92029 0.00004 0.00000 0.00078 0.00076 1.92105 A4 1.91526 0.00060 0.00000 0.01346 0.01346 1.92872 A5 1.87272 0.00202 0.00000 0.04500 0.04497 1.91769 A6 1.89873 0.00008 0.00000 0.00189 0.00191 1.90064 A7 1.93036 -0.00225 0.00000 -0.05000 -0.05002 1.88034 A8 1.91526 0.00060 0.00000 0.01346 0.01346 1.92872 A9 1.92603 -0.00049 0.00000 -0.01101 -0.01101 1.91502 A10 1.92029 0.00004 0.00000 0.00078 0.00076 1.92105 A11 1.89873 0.00008 0.00000 0.00189 0.00191 1.90064 A12 1.93036 -0.00225 0.00000 -0.05000 -0.05002 1.88034 A13 1.87272 0.00202 0.00000 0.04500 0.04497 1.91769 D1 0.05358 -0.00069 0.00000 -0.01545 -0.01549 0.03809 D2 2.11681 0.00151 0.00000 0.03363 0.03364 2.15045 D3 -2.03859 -0.00087 0.00000 -0.01942 -0.01939 -2.05797 D4 -2.03860 -0.00087 0.00000 -0.01942 -0.01939 -2.05799 D5 0.05357 -0.00069 0.00000 -0.01545 -0.01549 0.03808 D6 2.11680 0.00151 0.00000 0.03363 0.03364 2.15044 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.051157 0.001800 NO RMS Displacement 0.029112 0.001200 NO Predicted change in Energy=-5.837269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.112013 0.000000 2 14 0 -1.663369 -0.107118 -0.001928 3 1 0 -2.158169 1.285126 -0.055500 4 1 0 -2.174193 -0.870183 -1.170390 5 1 0 -2.190615 -0.761270 1.235150 6 14 0 1.663369 -0.107118 0.001928 7 1 0 2.190615 -0.761272 -1.235149 8 1 0 2.158169 1.285126 0.055499 9 1 0 2.174193 -0.870181 1.170391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663378 0.000000 3 H 2.571531 1.478526 0.000000 4 H 2.582973 1.486106 2.426642 0.000000 5 H 2.597292 1.495415 2.419621 2.408060 0.000000 6 Si 1.663378 3.326741 4.067652 4.084542 4.099018 7 H 2.597292 4.099018 4.948862 4.366647 5.029667 8 H 2.571531 4.067652 4.317764 4.991745 4.948862 9 H 2.582973 4.084542 4.991745 4.938393 4.366647 6 7 8 9 6 Si 0.000000 7 H 1.495415 0.000000 8 H 1.478526 2.419621 0.000000 9 H 1.486106 2.408060 2.426642 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.002774 0.000000 2 14 0 1.663369 -0.002122 -0.001928 3 1 0 2.158169 -1.394366 -0.055500 4 1 0 2.174193 0.760944 -1.170390 5 1 0 2.190615 0.652030 1.235150 6 14 0 -1.663369 -0.002122 0.001928 7 1 0 -2.190615 0.652032 -1.235149 8 1 0 -2.158169 -1.394366 0.055499 9 1 0 -2.174193 0.760942 1.170391 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8801023 2.6705054 2.6690827 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7050892143 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6256246995 A.U. after 13 cycles Convg = 0.4051D-09 -V/T = 2.0619 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1194. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.000298164 -0.000000002 2 14 -0.000281229 -0.004641891 0.002880464 3 1 -0.001409798 0.002502974 -0.000561040 4 1 -0.000096547 0.000720804 -0.000921590 5 1 0.001468586 0.001567195 -0.001635265 6 14 0.000281228 -0.004641896 -0.002880446 7 1 -0.001468585 0.001567202 0.001635261 8 1 0.001409797 0.002502972 0.000561030 9 1 0.000096548 0.000720804 0.000921589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004641896 RMS 0.001869840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002849036 RMS 0.001244012 Search for a local minimum. Step number 10 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 7 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.85230. Iteration 1 RMS(Cart)= 0.04831408 RMS(Int)= 0.00098227 Iteration 2 RMS(Cart)= 0.00102566 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14333 0.00032 0.00099 0.00000 0.00099 3.14431 R2 3.14333 0.00032 0.00099 0.00000 0.00099 3.14431 R3 2.79401 0.00285 0.01454 0.00000 0.01454 2.80855 R4 2.80833 0.00039 0.00224 0.00000 0.00224 2.81057 R5 2.82592 -0.00256 -0.01275 0.00000 -0.01275 2.81317 R6 2.82592 -0.00256 -0.01275 0.00000 -0.01275 2.81317 R7 2.79401 0.00285 0.01454 0.00000 0.01454 2.80855 R8 2.80833 0.00039 0.00224 0.00000 0.00224 2.81057 A1 3.13571 0.00032 0.00249 0.00000 0.00249 3.13820 A2 1.91502 0.00072 0.00688 0.00000 0.00687 1.92190 A3 1.92105 0.00002 -0.00382 0.00000 -0.00382 1.91722 A4 1.92872 -0.00098 -0.01036 0.00000 -0.01036 1.91835 A5 1.91769 -0.00121 -0.01535 0.00000 -0.01535 1.90234 A6 1.90064 -0.00002 -0.00082 0.00000 -0.00082 1.89982 A7 1.88034 0.00146 0.02360 0.00000 0.02360 1.90394 A8 1.92872 -0.00098 -0.01036 0.00000 -0.01036 1.91835 A9 1.91502 0.00072 0.00688 0.00000 0.00687 1.92190 A10 1.92105 0.00002 -0.00382 0.00000 -0.00382 1.91722 A11 1.90064 -0.00002 -0.00082 0.00000 -0.00082 1.89982 A12 1.88034 0.00146 0.02360 0.00000 0.02360 1.90394 A13 1.91769 -0.00121 -0.01535 0.00000 -0.01535 1.90234 D1 0.03809 0.00026 -0.03245 0.00000 -0.03245 0.00564 D2 2.15045 -0.00076 -0.04953 0.00000 -0.04953 2.10092 D3 -2.05797 0.00045 -0.02926 0.00000 -0.02926 -2.08723 D4 -2.05799 0.00045 -0.02925 0.00000 -0.02925 -2.08723 D5 0.03808 0.00026 -0.03244 0.00000 -0.03244 0.00564 D6 2.15044 -0.00076 -0.04952 0.00000 -0.04953 2.10092 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.096130 0.001800 NO RMS Displacement 0.048461 0.001200 NO Predicted change in Energy=-5.120472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.115643 0.000000 2 14 0 -1.663897 -0.112817 -0.000496 3 1 0 -2.172683 1.283582 -0.008522 4 1 0 -2.169727 -0.819313 -1.207573 5 1 0 -2.172475 -0.803083 1.216471 6 14 0 1.663897 -0.112817 0.000497 7 1 0 2.172475 -0.803084 -1.216469 8 1 0 2.172683 1.283582 0.008520 9 1 0 2.169727 -0.819312 1.207575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663899 0.000000 3 H 2.584270 1.486222 0.000000 4 H 2.580911 1.487292 2.420723 0.000000 5 H 2.583026 1.488666 2.419664 2.424100 0.000000 6 Si 1.663899 3.327794 4.082812 4.081084 4.083235 7 H 2.583026 4.083235 4.969277 4.342242 4.979738 8 H 2.584270 4.082812 4.345399 4.975699 4.969277 9 H 2.580911 4.081084 4.975698 4.966267 4.342242 6 7 8 9 6 Si 0.000000 7 H 1.488666 0.000000 8 H 1.486222 2.419664 0.000000 9 H 1.487292 2.424100 2.420723 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.002271 2 14 0 1.663897 -0.000249 0.000556 3 1 0 2.172684 -0.008237 1.396954 4 1 0 2.169907 -1.207231 -0.705974 5 1 0 2.172294 1.216813 -0.689677 6 14 0 -1.663897 0.000249 0.000556 7 1 0 -2.172294 -1.216774 -0.689746 8 1 0 -2.172684 0.008158 1.396954 9 1 0 -2.169907 1.207271 -0.705906 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7593290 2.6693671 2.6690111 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6980259231 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257844764 A.U. after 13 cycles Convg = 0.3957D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000330198 -0.000000004 2 14 0.000337786 -0.000685509 0.000409831 3 1 -0.000158163 0.000306330 -0.000070631 4 1 -0.000267540 0.000044210 0.000155327 5 1 -0.000036855 0.000169871 -0.000526977 6 14 -0.000337787 -0.000685505 -0.000409856 7 1 0.000036847 0.000169860 0.000526983 8 1 0.000158161 0.000306330 0.000070650 9 1 0.000267551 0.000044215 -0.000155324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685509 RMS 0.000314576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497998 RMS 0.000276263 Search for a local minimum. Step number 11 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 7 11 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.01443 0.03397 0.07446 0.11069 Eigenvalues --- 0.11085 0.11102 0.13498 0.15115 0.15115 Eigenvalues --- 0.15135 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.16115 0.21262 0.25002 0.39591 Eigenvalues --- 0.444321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.77386874D-06 EMin= 3.16277682D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00449749 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14431 0.00012 0.00000 -0.00001 -0.00001 3.14430 R2 3.14431 0.00012 0.00000 -0.00001 -0.00001 3.14430 R3 2.80855 0.00034 0.00000 0.00143 0.00143 2.80998 R4 2.81057 -0.00006 0.00000 -0.00031 -0.00031 2.81027 R5 2.81317 -0.00050 0.00000 -0.00229 -0.00229 2.81089 R6 2.81317 -0.00050 0.00000 -0.00229 -0.00229 2.81089 R7 2.80855 0.00034 0.00000 0.00143 0.00143 2.80998 R8 2.81057 -0.00006 0.00000 -0.00031 -0.00031 2.81027 A1 3.13820 0.00003 0.00000 0.00299 0.00299 3.14119 A2 1.92190 -0.00006 0.00000 -0.00112 -0.00112 1.92078 A3 1.91722 0.00050 0.00000 0.00218 0.00218 1.91940 A4 1.91835 0.00035 0.00000 0.00215 0.00215 1.92050 A5 1.90234 -0.00027 0.00000 -0.00091 -0.00091 1.90143 A6 1.89982 -0.00010 0.00000 0.00006 0.00006 1.89988 A7 1.90394 -0.00043 0.00000 -0.00242 -0.00243 1.90152 A8 1.91835 0.00035 0.00000 0.00215 0.00215 1.92050 A9 1.92190 -0.00006 0.00000 -0.00112 -0.00112 1.92078 A10 1.91722 0.00050 0.00000 0.00218 0.00218 1.91940 A11 1.89982 -0.00010 0.00000 0.00006 0.00006 1.89988 A12 1.90394 -0.00043 0.00000 -0.00242 -0.00243 1.90152 A13 1.90234 -0.00027 0.00000 -0.00091 -0.00091 1.90143 D1 0.00564 0.00004 0.00000 0.00363 0.00363 0.00927 D2 2.10092 -0.00002 0.00000 0.00318 0.00318 2.10409 D3 -2.08723 -0.00002 0.00000 0.00290 0.00290 -2.08433 D4 -2.08723 -0.00002 0.00000 0.00290 0.00290 -2.08433 D5 0.00564 0.00004 0.00000 0.00363 0.00363 0.00927 D6 2.10092 -0.00002 0.00000 0.00318 0.00317 2.10409 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.008928 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy=-4.886717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.113519 0.000000 2 14 0 -1.663894 -0.113183 -0.000225 3 1 0 -2.173465 1.283697 -0.013246 4 1 0 -2.171855 -0.823627 -1.203887 5 1 0 -2.173835 -0.799580 1.216882 6 14 0 1.663894 -0.113183 0.000225 7 1 0 2.173835 -0.799581 -1.216880 8 1 0 2.173465 1.283697 0.013245 9 1 0 2.171855 -0.823625 1.203889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663894 0.000000 3 H 2.583861 1.486979 0.000000 4 H 2.582741 1.487130 2.420421 0.000000 5 H 2.583997 1.487457 2.419350 2.420889 0.000000 6 Si 1.663894 3.327788 4.083721 4.082595 4.084061 7 H 2.583997 4.084061 4.968682 4.345776 4.982512 8 H 2.583861 4.083721 4.347011 4.980364 4.968682 9 H 2.582741 4.082595 4.980364 4.966406 4.345775 6 7 8 9 6 Si 0.000000 7 H 1.487457 0.000000 8 H 1.486979 2.419350 0.000000 9 H 1.487130 2.420889 2.420421 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.000273 2 14 0 1.663894 -0.000112 0.000062 3 1 0 2.173466 -0.013166 1.396941 4 1 0 2.171937 -1.203705 -0.710440 5 1 0 2.173752 1.217063 -0.686275 6 14 0 -1.663894 0.000112 0.000062 7 1 0 -2.173752 -1.216995 -0.686395 8 1 0 -2.173466 0.013028 1.396942 9 1 0 -2.171937 1.203775 -0.710321 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8047878 2.6688030 2.6687127 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6956147984 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. SCF Done: E(RB3LYP) = -86.6257907209 A.U. after 8 cycles Convg = 0.5145D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000060305 -0.000000002 2 14 0.000159080 -0.000107731 0.000089489 3 1 -0.000071588 0.000057294 -0.000041881 4 1 -0.000128305 0.000013413 0.000027268 5 1 -0.000026406 0.000006872 -0.000110527 6 14 -0.000159081 -0.000107730 -0.000089501 7 1 0.000026402 0.000006867 0.000110531 8 1 0.000071587 0.000057294 0.000041889 9 1 0.000128310 0.000013416 -0.000027267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159081 RMS 0.000080392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212383 RMS 0.000093572 Search for a local minimum. Step number 12 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 7 11 12 DE= -6.24D-06 DEPred=-4.89D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 2.7232D-01 3.3099D-02 Trust test= 1.28D+00 RLast= 1.10D-02 DXMaxT set to 1.62D-01 Eigenvalues --- 0.00250 0.01442 0.03397 0.07709 0.10795 Eigenvalues --- 0.11065 0.11069 0.13556 0.15001 0.15115 Eigenvalues --- 0.15115 0.15181 0.15221 0.16000 0.16000 Eigenvalues --- 0.16000 0.16655 0.18637 0.22367 0.39591 Eigenvalues --- 0.441971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 22 is 1.00D+03 Eigenvector: D4 A12 D2 D1 A5 1 0.45614 -0.38809 0.36487 -0.34230 -0.30413 A10 D5 D6 A11 A7 1 -0.25809 -0.23757 -0.21857 0.17630 0.14731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.90759928D-07. DIIS coeffs: 1.38491 -0.38491 SLEqS1 Cycle: 271 Max:0.516332E-05 RMS:0.150245E-05 Conv:0.171107E-08 SLEqS1 Cycle: 271 Max:0.516332E-05 RMS:0.150245E-05 Conv:0.171107E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.28D-01. SLEqS1 Cycle: 271 Max:0.137009E-07 RMS:0.451199E-08 Conv:0.168058E-08 SLEqS1 Cycle: 271 Max:0.137009E-07 RMS:0.451199E-08 Conv:0.168058E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.32D-01. SLEqS1 Cycle: 271 Max:0.130232E-07 RMS:0.429127E-08 Conv:0.165645E-08 SLEqS1 Cycle: 271 Max:0.130232E-07 RMS:0.429127E-08 Conv:0.165645E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.34D-01. SLEqS1 Cycle: 271 Max:0.123256E-07 RMS:0.407038E-08 Conv:0.163233E-08 SLEqS1 Cycle: 271 Max:0.123256E-07 RMS:0.407038E-08 Conv:0.163233E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.36D-01. SLEqS1 Cycle: 271 Max:0.118333E-07 RMS:0.384871E-08 Conv:0.160820E-08 SLEqS1 Cycle: 271 Max:0.118333E-07 RMS:0.384871E-08 Conv:0.160820E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.37D-01. SLEqS1 Cycle: 271 Max:0.110597E-07 RMS:0.362950E-08 Conv:0.158408E-08 SLEqS1 Cycle: 271 Max:0.110597E-07 RMS:0.362950E-08 Conv:0.158408E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.37D-01. SLEqS1 Cycle: 271 Max:0.103764E-07 RMS:0.340891E-08 Conv:0.155995E-08 SLEqS1 Cycle: 271 Max:0.103764E-07 RMS:0.340891E-08 Conv:0.155995E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.36D-01. SLEqS1 Cycle: 271 Max:0.970018E-08 RMS:0.318829E-08 Conv:0.153583E-08 SLEqS1 Cycle: 271 Max:0.970018E-08 RMS:0.318829E-08 Conv:0.153583E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.33D-01. SLEqS1 Cycle: 271 Max:0.902611E-08 RMS:0.296767E-08 Conv:0.151170E-08 SLEqS1 Cycle: 271 Max:0.902611E-08 RMS:0.296767E-08 Conv:0.151170E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.30D-01. SLEqS1 Cycle: 271 Max:0.834545E-08 RMS:0.274687E-08 Conv:0.148758E-08 SLEqS1 Cycle: 271 Max:0.834545E-08 RMS:0.274687E-08 Conv:0.148758E-08 New curvilinear step failed, DQL= 7.69D+00 SP=-7.25D-01. Iteration 1 RMS(Cart)= 0.00219370 RMS(Int)= 1.48096089 Iteration 2 RMS(Cart)= 3.91053905 RMS(Int)= 2.94574207 Iteration 3 RMS(Cart)= 3.66377091 RMS(Int)= 5.14963444 Iteration 4 RMS(Cart)= 5.38528415 RMS(Int)= 9.01047756 Iteration 5 RMS(Cart)= 9.07561748 RMS(Int)= 16.72368994 Iteration 6 RMS(Cart)= 16.73901552 RMS(Int)= 32.44223447 Iteration 7 RMS(Cart)= 32.44592441 RMS(Int)= 64.23162098 Iteration 8 RMS(Cart)= 64.23279775 RMS(Int)=128.08387576 Iteration 9 RMS(Cart)=128.08454973 RMS(Int)=255.96072969 Iteration 10 RMS(Cart)=255.96186257 RMS(Int)=511.81209154 Iteration 11 RMS(Cart)=511.81593642 RMS(Int)=************ Iteration 12 RMS(Cart)=************ RMS(Int)=************ Iteration 13 RMS(Cart)=************ RMS(Int)=************ Iteration 14 RMS(Cart)=************ RMS(Int)=************ Iteration 15 RMS(Cart)=************ RMS(Int)=************ Iteration 16 RMS(Cart)=************ RMS(Int)=************ Iteration 17 RMS(Cart)=************ RMS(Int)=************ Iteration 18 RMS(Cart)=************ RMS(Int)=************ Iteration 19 RMS(Cart)=************ RMS(Int)=************ Iteration 20 RMS(Cart)=************ RMS(Int)=************ Iteration 21 RMS(Cart)=************ RMS(Int)=************ Iteration 22 RMS(Cart)=************ RMS(Int)=************ Iteration 23 RMS(Cart)=************ RMS(Int)=************ Iteration 24 RMS(Cart)=************ RMS(Int)=************ Iteration 25 RMS(Cart)=************ RMS(Int)=************ Iteration 26 RMS(Cart)=************ RMS(Int)=************ Iteration 27 RMS(Cart)=************ RMS(Int)=************ Iteration 28 RMS(Cart)=************ RMS(Int)=************ Iteration 29 RMS(Cart)=************ RMS(Int)=************ Iteration 30 RMS(Cart)=************ RMS(Int)=************ Iteration 31 RMS(Cart)=************ RMS(Int)=************ Iteration 32 RMS(Cart)=************ RMS(Int)=************ Iteration 33 RMS(Cart)=************ RMS(Int)=************ Iteration 34 RMS(Cart)=************ RMS(Int)=************ Iteration 35 RMS(Cart)=************ RMS(Int)=************ Iteration 36 RMS(Cart)=************ RMS(Int)=************ Iteration 37 RMS(Cart)=************ RMS(Int)=************ Iteration 38 RMS(Cart)=************ RMS(Int)=************ Iteration 39 RMS(Cart)=************ RMS(Int)=************ Iteration 40 RMS(Cart)=************ RMS(Int)=************ Iteration 41 RMS(Cart)=************ RMS(Int)=************ Iteration 42 RMS(Cart)=************ RMS(Int)=************ Iteration 43 RMS(Cart)=************ RMS(Int)=************ Iteration 44 RMS(Cart)=************ RMS(Int)=************ Iteration 45 RMS(Cart)=************ RMS(Int)=************ Iteration 46 RMS(Cart)=************ RMS(Int)=************ Iteration 47 RMS(Cart)=************ RMS(Int)=************ Iteration 48 RMS(Cart)=************ RMS(Int)=************ Iteration 49 RMS(Cart)=************ RMS(Int)=************ Iteration 50 RMS(Cart)=************ RMS(Int)=************ Iteration 51 RMS(Cart)=************ RMS(Int)=************ Iteration 52 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RMS(Cart)=************ RMS(Int)=************ Iteration 70 RMS(Cart)=************ RMS(Int)=************ Iteration 71 RMS(Cart)=************ RMS(Int)=************ Iteration 72 RMS(Cart)=************ RMS(Int)=************ Iteration 73 RMS(Cart)=************ RMS(Int)=************ Iteration 74 RMS(Cart)=************ RMS(Int)=************ Iteration 75 RMS(Cart)=************ RMS(Int)=************ Iteration 76 RMS(Cart)=************ RMS(Int)=************ Iteration 77 RMS(Cart)=************ RMS(Int)=************ Iteration 78 RMS(Cart)=************ RMS(Int)=************ Iteration 79 RMS(Cart)=************ RMS(Int)=************ Iteration 80 RMS(Cart)=************ RMS(Int)=************ Iteration 81 RMS(Cart)=************ RMS(Int)=************ Iteration 82 RMS(Cart)=************ RMS(Int)=************ Iteration 83 RMS(Cart)=************ RMS(Int)=************ Iteration 84 RMS(Cart)=************ RMS(Int)=************ Iteration 85 RMS(Cart)=************ RMS(Int)=************ Iteration 86 RMS(Cart)=************ RMS(Int)=************ Iteration 87 RMS(Cart)=************ RMS(Int)=************ Iteration 88 RMS(Cart)=************ RMS(Int)=************ Iteration 89 RMS(Cart)=************ RMS(Int)=************ Iteration 90 RMS(Cart)=************ RMS(Int)=************ Iteration 91 RMS(Cart)=************ RMS(Int)=************ Iteration 92 RMS(Cart)=************ RMS(Int)=************ Iteration 93 RMS(Cart)=************ RMS(Int)=************ Iteration 94 RMS(Cart)=************ RMS(Int)=************ Iteration 95 RMS(Cart)=************ RMS(Int)=************ Iteration 96 RMS(Cart)=************ RMS(Int)=************ Iteration 97 RMS(Cart)=************ RMS(Int)=************ Iteration 98 RMS(Cart)=************ RMS(Int)=************ Iteration 99 RMS(Cart)=************ RMS(Int)=************ Iteration100 RMS(Cart)=************ RMS(Int)=************ Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14430 0.00007 0.00000 0.00013 0.00013 3.14443 R2 3.14430 0.00007 0.00000 0.00013 0.00013 3.14443 R3 2.80998 0.00008 0.00055 -0.00007 0.00049 2.81047 R4 2.81027 0.00002 -0.00012 0.00029 0.00017 2.81044 R5 2.81089 -0.00008 -0.00088 0.00035 -0.00052 2.81036 R6 2.81089 -0.00008 -0.00088 0.00035 -0.00052 2.81036 R7 2.80998 0.00008 0.00055 -0.00007 0.00049 2.81047 R8 2.81027 0.00002 -0.00012 0.00029 0.00017 2.81044 A1 3.14119 0.00000 0.00115 -0.00047 0.00013 3.14132 A2 1.92078 0.00004 -0.00043 0.00054 0.00011 1.92089 A3 1.91940 0.00021 0.00084 0.00059 0.00142 1.92082 A4 1.92050 0.00007 0.00083 -0.00032 0.00051 1.92101 A5 1.90143 -0.00015 -0.00035 -0.00059 -0.00094 1.90049 A6 1.89988 -0.00003 0.00002 0.00012 0.00014 1.90002 A7 1.90152 -0.00016 -0.00093 -0.00035 -0.00128 1.90024 A8 1.92050 0.00007 0.00083 -0.00032 0.00051 1.92101 A9 1.92078 0.00004 -0.00043 0.00054 0.00011 1.92089 A10 1.91940 0.00021 0.00084 0.00059 0.00142 1.92082 A11 1.89988 -0.00003 0.00002 0.00012 0.00014 1.90002 A12 1.90152 -0.00016 -0.00093 -0.00035 -0.00128 1.90024 A13 1.90143 -0.00015 -0.00035 -0.00059 -0.00094 1.90049 D1 0.00927 0.00001 0.00140 0.00034 -3.13986 -3.13059 D2 2.10409 0.00000 0.00122 0.00031 -3.14006 -1.03596 D3 -2.08433 -0.00002 0.00112 0.00005 -3.14042 1.05843 D4 -2.08433 -0.00002 0.00112 0.00005 -3.14042 1.05843 D5 0.00927 0.00001 0.00140 0.00034 -3.13986 -3.13059 D6 2.10409 0.00000 0.00122 0.00031 -3.14006 -1.03597 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.004735 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-1.024657D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.112974 0.000000 2 14 0 -1.663962 -0.113202 -0.000288 3 1 0 -2.174245 1.283668 -0.015752 4 1 0 -2.173658 -0.825339 -1.202327 5 1 0 -2.174328 -0.798092 1.217150 6 14 0 1.663962 -0.113202 0.000288 7 1 0 2.174328 -0.798094 -1.217148 8 1 0 2.174245 1.283668 0.015750 9 1 0 2.173658 -0.825337 1.202329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663962 0.000000 3 H 2.584221 1.487237 0.000000 4 H 2.584153 1.487222 2.419891 0.000000 5 H 2.584288 1.487179 2.419456 2.419631 0.000000 6 Si 1.663962 3.327923 4.084524 4.084208 4.084397 7 H 2.584288 4.084397 4.968619 4.348098 4.983636 8 H 2.584221 4.084524 4.348605 4.983562 4.968619 9 H 2.584153 4.084208 4.983562 4.968052 4.348098 6 7 8 9 6 Si 0.000000 7 H 1.487179 0.000000 8 H 1.487237 2.419456 0.000000 9 H 1.487222 2.419631 2.419891 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000192 0.000000 2 14 0 1.663962 -0.000036 0.000024 3 1 0 2.174248 1.396836 0.015173 4 1 0 2.173849 -0.711971 1.202103 5 1 0 2.174135 -0.685130 -1.217379 6 14 0 -1.663962 -0.000036 -0.000024 7 1 0 -2.174135 -0.684723 1.217608 8 1 0 -2.174248 1.396831 -0.015640 9 1 0 -2.173849 -0.712373 -1.201865 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8246292 2.6682418 2.6682371 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6911689293 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. SCF Done: E(RB3LYP) = -86.6257915297 A.U. after 10 cycles Convg = 0.3929D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.000003698 0.000000000 2 14 0.000034088 0.000014201 -0.000001330 3 1 -0.000004311 -0.000015478 -0.000012908 4 1 -0.000011175 0.000015088 0.000006388 5 1 -0.000003876 -0.000011962 0.000003541 6 14 -0.000034087 0.000014201 0.000001331 7 1 0.000003876 -0.000011963 -0.000003542 8 1 0.000004310 -0.000015478 0.000012909 9 1 0.000011176 0.000015088 -0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034088 RMS 0.000013225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030226 RMS 0.000013550 Search for a local minimum. Step number 13 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 12 13 DE= -8.09D-07 DEPred=-1.02D-01 R= 7.89D-06 Trust test= 7.89D-06 RLast= 7.69D+00 DXMaxT set to 8.10D-02 Eigenvalues --- 0.00000 0.01266 0.03397 0.07653 0.10134 Eigenvalues --- 0.11061 0.11061 0.12872 0.14281 0.15115 Eigenvalues --- 0.15115 0.15136 0.15181 0.16000 0.16000 Eigenvalues --- 0.16000 0.16759 0.17096 0.17873 0.39591 Eigenvalues --- 0.44964 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000011000.00001 Eigenvalue 1 is -1.94D-07 should be greater than 0.000000 Eigenvector: D2 D6 D3 D4 D1 1 0.40825 0.40825 0.40825 0.40825 0.40824 D5 A1 R6 R5 A11 1 0.40824 0.00006 -0.00002 -0.00002 -0.00002 Eigenvalue 22 is 1.00D+03 Eigenvector: D5 D2 A13 A11 D6 1 0.51660 0.33143 0.32117 -0.31853 -0.31171 A5 D1 D4 A8 A10 1 -0.29563 -0.28762 -0.20489 -0.19577 0.13095 Use linear search instead of GDIIS. RFO step: Lambda=-1.01308322D-04 EMin=-1.00000000D-04 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -2.02D-01 in eigenvector direction. Step.Grad= -2.33D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.081) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04107697 RMS(Int)= 0.00064808 Iteration 2 RMS(Cart)= 0.00068151 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14443 -0.00001 0.00000 0.00000 0.00000 3.14443 R2 3.14443 -0.00001 0.00000 0.00000 0.00000 3.14443 R3 2.81047 -0.00001 0.00000 0.00000 0.00000 2.81047 R4 2.81044 -0.00001 0.00000 0.00000 0.00000 2.81044 R5 2.81036 0.00001 0.00000 0.00000 0.00000 2.81036 R6 2.81036 0.00001 0.00000 0.00000 0.00000 2.81036 R7 2.81047 -0.00001 0.00000 0.00000 0.00000 2.81047 R8 2.81044 -0.00001 0.00000 0.00000 0.00000 2.81044 A1 3.14132 0.00000 0.00000 0.00000 0.00000 3.14131 A2 1.92089 0.00001 0.00000 0.00000 0.00000 1.92089 A3 1.92082 0.00002 0.00000 0.00000 0.00000 1.92082 A4 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A5 1.90049 -0.00003 0.00000 0.00000 0.00000 1.90048 A6 1.90002 0.00001 0.00000 0.00000 0.00000 1.90002 A7 1.90024 -0.00001 0.00000 0.00000 0.00000 1.90024 A8 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A9 1.92089 0.00001 0.00000 0.00000 0.00000 1.92089 A10 1.92082 0.00002 0.00000 0.00000 0.00000 1.92082 A11 1.90002 0.00001 0.00000 0.00000 0.00000 1.90002 A12 1.90024 -0.00001 0.00000 0.00000 0.00000 1.90024 A13 1.90049 -0.00003 0.00000 0.00000 0.00000 1.90048 D1 -3.13059 0.00001 0.00000 -0.03305 -0.03305 3.11955 D2 -1.03596 -0.00001 0.00000 -0.03305 -0.03305 -1.06902 D3 1.05843 -0.00001 0.00000 -0.03305 -0.03305 1.02538 D4 1.05843 -0.00001 0.00000 -0.03305 -0.03305 1.02538 D5 -3.13059 0.00001 0.00000 -0.03305 -0.03305 3.11954 D6 -1.03597 -0.00001 0.00000 -0.03305 -0.03305 -1.06902 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.087246 0.001800 NO RMS Displacement 0.041132 0.001200 NO Predicted change in Energy=-9.320121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.112968 0.000000 2 14 0 -1.663961 -0.113200 -0.000290 3 1 0 -2.174256 1.283413 0.030417 4 1 0 -2.173655 -0.785228 -1.225206 5 1 0 -2.174317 -0.837953 1.193852 6 14 0 1.663961 -0.113200 0.000291 7 1 0 2.174317 -0.837955 -1.193850 8 1 0 2.174256 1.283413 -0.030418 9 1 0 2.173655 -0.785227 1.225208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663961 0.000000 3 H 2.584220 1.487236 0.000000 4 H 2.584152 1.487222 2.419890 0.000000 5 H 2.584287 1.487180 2.419458 2.419632 0.000000 6 Si 1.663961 3.327922 4.084525 4.084208 4.084389 7 H 2.584287 4.084389 4.990904 4.348404 4.961021 8 H 2.584220 4.084525 4.348938 4.960960 4.990904 9 H 2.584152 4.084208 4.960960 4.990353 4.348404 6 7 8 9 6 Si 0.000000 7 H 1.487180 0.000000 8 H 1.487236 2.419458 0.000000 9 H 1.487222 2.419632 2.419890 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000196 0.000000 2 14 0 1.663961 -0.000036 0.000024 3 1 0 2.174251 1.396566 -0.031233 4 1 0 2.173851 -0.671654 1.225084 5 1 0 2.174126 -0.725190 -1.193956 6 14 0 -1.663961 -0.000036 -0.000024 7 1 0 -2.174126 -0.724391 1.194441 8 1 0 -2.174251 1.396587 0.030298 9 1 0 -2.173850 -0.672474 -1.224634 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8246019 2.6682428 2.6682405 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6911794088 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257910820 A.U. after 9 cycles Convg = 0.2592D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.000003794 0.000000000 2 14 0.000033940 0.000013918 -0.000000617 3 1 -0.000004540 -0.000014853 -0.000018681 4 1 -0.000011440 0.000010242 0.000009469 5 1 -0.000004158 -0.000007411 0.000005519 6 14 -0.000033941 0.000013919 0.000000619 7 1 0.000004156 -0.000007411 -0.000005522 8 1 0.000004541 -0.000014854 0.000018682 9 1 0.000011441 0.000010243 -0.000009469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033941 RMS 0.000013254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030540 RMS 0.000014083 Search for a local minimum. Step number 14 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 14 13 DE= 4.48D-07 DEPred=-9.32D-07 R=-4.80D-01 Trust test=-4.80D-01 RLast= 8.10D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66266. Iteration 1 RMS(Cart)= 0.02724096 RMS(Int)= 0.00028492 Iteration 2 RMS(Cart)= 0.00029884 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14443 -0.00001 0.00000 0.00000 0.00000 3.14443 R2 3.14443 -0.00001 0.00000 0.00000 0.00000 3.14443 R3 2.81047 -0.00001 0.00000 0.00000 0.00000 2.81047 R4 2.81044 -0.00001 0.00000 0.00000 0.00000 2.81044 R5 2.81036 0.00001 0.00000 0.00000 0.00000 2.81036 R6 2.81036 0.00001 0.00000 0.00000 0.00000 2.81036 R7 2.81047 -0.00001 0.00000 0.00000 0.00000 2.81047 R8 2.81044 -0.00001 0.00000 0.00000 0.00000 2.81044 A1 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 A2 1.92089 0.00001 0.00000 0.00000 0.00000 1.92089 A3 1.92082 0.00002 0.00000 0.00000 0.00000 1.92082 A4 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A5 1.90048 -0.00003 0.00000 0.00000 0.00000 1.90049 A6 1.90002 0.00001 0.00000 0.00000 0.00000 1.90002 A7 1.90024 -0.00001 0.00000 0.00000 0.00000 1.90024 A8 1.92101 0.00000 0.00000 0.00000 0.00000 1.92101 A9 1.92089 0.00001 0.00000 0.00000 0.00000 1.92089 A10 1.92082 0.00002 0.00000 0.00000 0.00000 1.92082 A11 1.90002 0.00001 0.00000 0.00000 0.00000 1.90002 A12 1.90024 -0.00001 0.00000 0.00000 0.00000 1.90024 A13 1.90048 -0.00003 0.00000 0.00000 0.00000 1.90049 D1 3.11955 0.00002 0.02190 0.00000 0.02190 3.14145 D2 -1.06902 0.00000 0.02190 0.00000 0.02190 -1.04711 D3 1.02538 0.00000 0.02190 0.00000 0.02190 1.04728 D4 1.02538 0.00000 0.02190 0.00000 0.02190 1.04728 D5 3.11954 0.00002 0.02190 0.00000 0.02190 3.14145 D6 -1.06902 0.00000 0.02190 0.00000 0.02190 -1.04712 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.057813 0.001800 NO RMS Displacement 0.027257 0.001200 NO Predicted change in Energy=-1.560232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.112972 0.000000 2 14 0 -1.663961 -0.113201 -0.000289 3 1 0 -2.174249 1.283752 -0.000177 4 1 0 -2.173657 -0.811893 -1.210193 5 1 0 -2.174325 -0.811624 1.209438 6 14 0 1.663961 -0.113201 0.000289 7 1 0 2.174325 -0.811626 -1.209436 8 1 0 2.174249 1.283752 0.000175 9 1 0 2.173657 -0.811891 1.210195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663961 0.000000 3 H 2.584221 1.487237 0.000000 4 H 2.584153 1.487222 2.419890 0.000000 5 H 2.584288 1.487180 2.419457 2.419631 0.000000 6 Si 1.663961 3.327923 4.084524 4.084208 4.084394 7 H 2.584288 4.084394 4.976245 4.347982 4.976113 8 H 2.584221 4.084524 4.348498 4.976043 4.976245 9 H 2.584153 4.084208 4.976043 4.975683 4.347982 6 7 8 9 6 Si 0.000000 7 H 1.487180 0.000000 8 H 1.487237 2.419457 0.000000 9 H 1.487222 2.419631 2.419890 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000194 0.000000 2 14 0 1.663961 -0.000036 0.000024 3 1 0 2.174249 1.396918 -0.000450 4 1 0 2.173850 -0.698484 1.209989 5 1 0 2.174132 -0.698703 -1.209642 6 14 0 -1.663961 -0.000036 -0.000024 7 1 0 -2.174132 -0.698217 1.209923 8 1 0 -2.174249 1.396918 -0.000111 9 1 0 -2.173849 -0.698970 -1.209708 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8246200 2.6682421 2.6682383 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6911742326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257916870 A.U. after 9 cycles Convg = 0.2386D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 -0.000003740 0.000000000 2 14 0.000033973 0.000014109 -0.000001084 3 1 -0.000004261 -0.000015279 -0.000014862 4 1 -0.000011119 0.000013461 0.000007419 5 1 -0.000003826 -0.000010421 0.000004217 6 14 -0.000033973 0.000014109 0.000001085 7 1 0.000003825 -0.000010422 -0.000004218 8 1 0.000004260 -0.000015279 0.000014863 9 1 0.000011120 0.000013461 -0.000007421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033973 RMS 0.000013151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030141 RMS 0.000013331 Search for a local minimum. Step number 15 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 13 14 15 Eigenvalues --- -0.02252 0.00042 0.03397 0.07607 0.10377 Eigenvalues --- 0.11061 0.11061 0.13506 0.14340 0.15115 Eigenvalues --- 0.15115 0.15125 0.15181 0.16000 0.16000 Eigenvalues --- 0.16000 0.16712 0.16993 0.18026 0.39591 Eigenvalues --- 0.45806 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 Eigenvalue 22 is 1.00D+03 Eigenvector: D2 A5 D1 A7 D5 1 0.55351 -0.39296 -0.32964 0.29246 -0.29030 D6 D3 A13 A2 A4 1 0.22687 -0.22387 -0.22013 -0.19294 0.15714 Eigenvalue 23 is 1.00D+03 Eigenvector: A6 D1 D3 D6 A4 1 0.49940 -0.48123 0.37875 -0.30323 0.27056 A13 A2 D5 A12 A9 1 0.23705 0.20577 0.18317 -0.13845 0.12630 Use linear search instead of GDIIS. RFO step: Lambda=-2.25169085D-02 EMin=-2.25169055D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction. Step.Grad= -7.59D-07. Quartic linear search produced a step of -0.00034. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.400 New curvilinear step failed, DQL= 7.69D+00 SP=-3.27D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.20D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.14D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.08D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-3.01D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-2.95D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-2.88D-02. New curvilinear step failed, DQL= 7.69D+00 SP=-2.81D-02. New curvilinear step failed, DQL= 7.70D+00 SP=-2.73D-02. New curvilinear step failed, DQL= 7.70D+00 SP=-2.61D-02. Iteration 1 RMS(Cart)= 0.02730763 RMS(Int)= 1.48112459 Iteration 2 RMS(Cart)= 1.84995273 RMS(Int)= 1.67959115 Iteration 3 RMS(Cart)= 1.52510718 RMS(Int)= 2.18343720 Iteration 4 RMS(Cart)= 2.04313386 RMS(Int)= 3.26074075 Iteration 5 RMS(Cart)= 3.24071376 RMS(Int)= 5.64941689 Iteration 6 RMS(Cart)= 5.81141467 RMS(Int)= 10.66985193 Iteration 7 RMS(Cart)= 11.02277454 RMS(Int)= 21.01398395 Iteration 8 RMS(Cart)= 21.83254540 RMS(Int)= 41.86957066 Iteration 9 RMS(Cart)= 43.81623711 RMS(Int)= 83.75553109 Iteration 10 RMS(Cart)= 88.30704496 RMS(Int)=167.82755449 Iteration 11 RMS(Cart)=178.32697349 RMS(Int)=336.50282624 Iteration 12 RMS(Cart)=360.28067901 RMS(Int)=674.83810246 Iteration 13 RMS(Cart)=727.74868039 RMS(Int)=************ Iteration 14 RMS(Cart)=************ RMS(Int)=************ Iteration 15 RMS(Cart)=************ RMS(Int)=************ Iteration 16 RMS(Cart)=************ RMS(Int)=************ Iteration 17 RMS(Cart)=************ RMS(Int)=************ Iteration 18 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X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14443 -0.00001 0.00000 -0.00460 -0.00365 3.14078 R2 3.14443 -0.00001 0.00000 -0.00460 -0.00365 3.14078 R3 2.81047 -0.00001 0.00000 0.00213 0.00285 2.81332 R4 2.81044 -0.00001 0.00000 0.00076 0.00106 2.81150 R5 2.81036 0.00001 0.00000 0.00084 0.00113 2.81150 R6 2.81036 0.00001 0.00000 0.00084 0.00113 2.81150 R7 2.81047 -0.00001 0.00000 0.00213 0.00285 2.81332 R8 2.81044 -0.00001 0.00000 0.00076 0.00106 2.81150 A1 3.14132 0.00000 0.00000 0.04920 -0.04871 3.09261 A2 1.92089 0.00001 0.00000 0.00207 0.00213 1.92301 A3 1.92082 0.00002 0.00000 -0.00032 -0.00025 1.92057 A4 1.92101 0.00000 0.00000 -0.00026 -0.00019 1.92082 A5 1.90049 -0.00003 0.00000 -0.00163 -0.00158 1.89891 A6 1.90002 0.00001 0.00000 -0.00144 -0.00139 1.89863 A7 1.90024 -0.00001 0.00000 0.00155 0.00125 1.90149 A8 1.92101 0.00000 0.00000 -0.00026 -0.00019 1.92082 A9 1.92089 0.00001 0.00000 0.00207 0.00213 1.92301 A10 1.92082 0.00002 0.00000 -0.00032 -0.00025 1.92057 A11 1.90002 0.00001 0.00000 -0.00144 -0.00139 1.89863 A12 1.90024 -0.00001 0.00000 0.00155 0.00125 1.90149 A13 1.90049 -0.00003 0.00000 -0.00163 -0.00158 1.89891 D1 3.14145 0.00001 -0.00001 0.00009 -3.14151 -0.00006 D2 -1.04711 -0.00001 -0.00001 -0.00082 3.14091 2.09379 D3 1.04728 -0.00001 -0.00001 0.00073 -3.14101 -2.09373 D4 1.04728 -0.00001 -0.00001 0.00073 -3.14101 -2.09373 D5 3.14145 0.00001 -0.00001 0.00009 -3.14151 -0.00006 D6 -1.04712 -0.00001 -0.00001 -0.00082 3.14091 2.09379 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.085120 0.001800 NO RMS Displacement 0.027308 0.001200 NO Predicted change in Energy=-9.070635D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.158015 0.000000 2 14 0 -1.661531 -0.117314 -0.000246 3 1 0 -2.140741 1.292195 -0.000232 4 1 0 -2.188134 -0.802735 -1.211188 5 1 0 -2.188835 -0.802590 1.210471 6 14 0 1.661531 -0.117314 0.000247 7 1 0 2.188835 -0.802592 -1.210470 8 1 0 2.140741 1.292195 0.000230 9 1 0 2.188134 -0.802734 1.211189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.662030 0.000000 3 H 2.585707 1.488743 0.000000 4 H 2.582745 1.487781 2.420205 0.000000 5 H 2.582966 1.487780 2.419967 2.421659 0.000000 6 Si 1.662030 3.323063 4.055119 4.093569 4.093845 7 H 2.582966 4.093845 4.959641 4.376970 5.002495 8 H 2.585707 4.055119 4.281481 4.959377 4.959641 9 H 2.582745 4.093568 4.959377 5.001963 4.376969 6 7 8 9 6 Si 0.000000 7 H 1.487780 0.000000 8 H 1.488743 2.419967 0.000000 9 H 1.487781 2.421659 2.420205 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000003 -0.034797 2 14 0 1.661531 -0.000016 0.005905 3 1 0 2.140741 -0.000067 1.415413 4 1 0 2.188303 -1.210819 -0.679631 5 1 0 2.188666 1.210840 -0.679257 6 14 0 -1.661531 0.000014 0.005905 7 1 0 -2.188666 -1.210711 -0.679488 8 1 0 -2.140741 -0.000202 1.415413 9 1 0 -2.188303 1.210948 -0.679401 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7177702 2.6750042 2.6748625 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7178640194 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257704879 A.U. after 13 cycles Convg = 0.4346D-09 -V/T = 2.0619 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000371474 -0.000000002 2 14 -0.001563952 -0.000021070 -0.000003208 3 1 0.000168979 -0.000321612 -0.000007577 4 1 0.000093253 0.000083655 0.000243195 5 1 0.000106866 0.000073292 -0.000240927 6 14 0.001563949 -0.000021080 0.000003208 7 1 -0.000106866 0.000073294 0.000240923 8 1 -0.000168981 -0.000321612 0.000007578 9 1 -0.000093249 0.000083658 -0.000243190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563952 RMS 0.000455185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001189947 RMS 0.000375573 Search for a local minimum. Step number 16 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 DE= 2.12D-05 DEPred=-9.07D-01 R=-2.34D-05 Trust test=-2.34D-05 RLast= 7.69D+00 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02865238 RMS(Int)= 0.00015225 Iteration 2 RMS(Cart)= 0.00020313 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14078 0.00119 0.00000 0.05000 0.05000 3.19078 R2 3.14078 0.00119 0.00000 0.05000 0.05000 3.19078 R3 2.81332 -0.00036 0.00000 -0.01508 -0.01508 2.79824 R4 2.81150 -0.00027 0.00000 -0.01132 -0.01132 2.80018 R5 2.81150 -0.00027 0.00000 -0.01125 -0.01125 2.80025 R6 2.81150 -0.00027 0.00000 -0.01125 -0.01125 2.80025 R7 2.81332 -0.00036 0.00000 -0.01508 -0.01508 2.79824 R8 2.81150 -0.00027 0.00000 -0.01132 -0.01132 2.80018 A1 3.09261 0.00062 0.00000 0.02601 0.02601 3.11862 A2 1.92301 -0.00008 0.00000 -0.00351 -0.00351 1.91950 A3 1.92057 0.00001 0.00000 0.00042 0.00042 1.92099 A4 1.92082 -0.00002 0.00000 -0.00091 -0.00091 1.91990 A5 1.89891 0.00006 0.00000 0.00263 0.00263 1.90154 A6 1.89863 0.00008 0.00000 0.00355 0.00355 1.90219 A7 1.90149 -0.00005 0.00000 -0.00209 -0.00209 1.89940 A8 1.92082 -0.00002 0.00000 -0.00091 -0.00091 1.91990 A9 1.92301 -0.00008 0.00000 -0.00351 -0.00351 1.91950 A10 1.92057 0.00001 0.00000 0.00042 0.00042 1.92099 A11 1.89863 0.00008 0.00000 0.00355 0.00355 1.90219 A12 1.90149 -0.00005 0.00000 -0.00209 -0.00209 1.89940 A13 1.89891 0.00006 0.00000 0.00263 0.00263 1.90154 D1 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D2 2.09379 0.00003 0.00000 0.00140 0.00140 2.09519 D3 -2.09373 -0.00004 0.00000 -0.00150 -0.00150 -2.09523 D4 -2.09373 -0.00004 0.00000 -0.00150 -0.00150 -2.09523 D5 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D6 2.09379 0.00003 0.00000 0.00140 0.00140 2.09519 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.070986 0.001800 NO RMS Displacement 0.028560 0.001200 NO Predicted change in Energy=-1.177879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.133781 0.000000 2 14 0 -1.688377 -0.114390 -0.000514 3 1 0 -2.178305 1.282976 -0.000717 4 1 0 -2.204351 -0.805396 -1.205496 5 1 0 -2.203591 -0.805751 1.204637 6 14 0 1.688377 -0.114391 0.000514 7 1 0 2.203591 -0.805753 -1.204636 8 1 0 2.178304 1.282975 0.000715 9 1 0 2.204351 -0.805394 1.205497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.688489 0.000000 3 H 2.598501 1.480763 0.000000 4 H 2.600664 1.481789 2.411113 0.000000 5 H 2.599713 1.481828 2.411700 2.410133 0.000000 6 Si 1.688489 3.376755 4.111431 4.133435 4.132228 7 H 2.599713 4.132228 5.001321 4.407942 5.022733 8 H 2.598501 4.111430 4.356609 5.002390 5.001321 9 H 2.600664 4.133435 5.002391 5.024892 4.407942 6 7 8 9 6 Si 0.000000 7 H 1.481828 0.000000 8 H 1.480763 2.411700 0.000000 9 H 1.481789 2.410133 2.411113 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.016411 0.000000 2 14 0 1.688377 -0.002979 0.000028 3 1 0 2.178305 -1.400345 -0.000029 4 1 0 2.204738 0.688036 -1.204782 5 1 0 2.203204 0.688371 1.205350 6 14 0 -1.688377 -0.002979 -0.000028 7 1 0 -2.203204 0.688393 -1.205338 8 1 0 -2.178304 -1.400345 0.000004 9 1 0 -2.204738 0.688015 1.204795 --------------------------------------------------------------------- Rotational constants (GHZ): 43.1177151 2.5983020 2.5981347 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.2994825477 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6250753075 A.U. after 13 cycles Convg = 0.3670D-09 -V/T = 2.0627 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000001 0.000282079 0.000000007 2 14 0.014979990 -0.000663449 0.000052035 3 1 -0.000558071 0.002082557 0.000013830 4 1 -0.000292088 -0.000794848 -0.001527852 5 1 -0.000342111 -0.000765310 0.001505385 6 14 -0.014979974 -0.000663430 -0.000052031 7 1 0.000342105 -0.000765315 -0.001505369 8 1 0.000558084 0.002082563 -0.000013835 9 1 0.000292066 -0.000794846 0.001527830 ------------------------------------------------------------------- Cartesian Forces: Max 0.014979990 RMS 0.004177111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013788443 RMS 0.003862509 Search for a local minimum. Step number 17 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 17 15 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02785448 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19078 -0.01379 0.00000 -0.05000 -0.05000 3.14078 R2 3.19078 -0.01379 0.00000 -0.05000 -0.05000 3.14078 R3 2.79824 0.00215 0.00000 0.00780 0.00780 2.80603 R4 2.80018 0.00171 0.00000 0.00622 0.00622 2.80639 R5 2.80025 0.00170 0.00000 0.00617 0.00617 2.80641 R6 2.80025 0.00170 0.00000 0.00617 0.00617 2.80641 R7 2.79824 0.00215 0.00000 0.00780 0.00780 2.80603 R8 2.80018 0.00171 0.00000 0.00622 0.00622 2.80639 A1 3.11862 0.00018 0.00000 0.00066 0.00066 3.11929 A2 1.91950 -0.00017 0.00000 -0.00062 -0.00062 1.91888 A3 1.92099 -0.00050 0.00000 -0.00181 -0.00182 1.91917 A4 1.91990 -0.00036 0.00000 -0.00131 -0.00131 1.91860 A5 1.90154 0.00030 0.00000 0.00111 0.00111 1.90265 A6 1.90219 0.00025 0.00000 0.00091 0.00091 1.90309 A7 1.89940 0.00050 0.00000 0.00180 0.00180 1.90120 A8 1.91990 -0.00036 0.00000 -0.00131 -0.00131 1.91860 A9 1.91950 -0.00017 0.00000 -0.00062 -0.00062 1.91888 A10 1.92099 -0.00050 0.00000 -0.00181 -0.00182 1.91917 A11 1.90219 0.00025 0.00000 0.00091 0.00091 1.90309 A12 1.89940 0.00050 0.00000 0.00180 0.00180 1.90120 A13 1.90154 0.00030 0.00000 0.00111 0.00111 1.90265 D1 0.00004 0.00001 0.00000 0.00003 0.00003 0.00006 D2 2.09519 -0.00004 0.00000 -0.00014 -0.00014 2.09505 D3 -2.09523 0.00003 0.00000 0.00012 0.00012 -2.09511 D4 -2.09523 0.00003 0.00000 0.00012 0.00012 -2.09511 D5 0.00004 0.00001 0.00000 0.00003 0.00003 0.00006 D6 2.09519 -0.00004 0.00000 -0.00014 -0.00014 2.09505 Item Value Threshold Converged? Maximum Force 0.013788 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.052864 0.001800 NO RMS Displacement 0.027859 0.001200 NO Predicted change in Energy=-1.613478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.133047 0.000000 2 14 0 -1.661927 -0.114510 -0.000382 3 1 0 -2.152812 1.286892 -0.000584 4 1 0 -2.176377 -0.807538 -1.208900 5 1 0 -2.176132 -0.807773 1.208118 6 14 0 1.661927 -0.114510 0.000383 7 1 0 2.176132 -0.807775 -1.208117 8 1 0 2.152812 1.286892 0.000582 9 1 0 2.176377 -0.807536 1.208901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.662030 0.000000 3 H 2.578920 1.484889 0.000000 4 H 2.579340 1.485079 2.418102 0.000000 5 H 2.578828 1.485091 2.418496 2.417018 0.000000 6 Si 1.662030 3.323853 4.064007 4.083531 4.082883 7 H 2.578828 4.082883 4.958379 4.352509 4.977991 8 H 2.578919 4.064007 4.305624 4.958967 4.958379 9 H 2.579340 4.083531 4.958967 4.979179 4.352509 6 7 8 9 6 Si 0.000000 7 H 1.485091 0.000000 8 H 1.484889 2.418496 0.000000 9 H 1.485080 2.417018 2.418102 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.015726 0.000000 2 14 0 1.661927 -0.002811 0.000023 3 1 0 2.152812 -1.404213 -0.000070 4 1 0 2.176671 0.690225 -1.208364 5 1 0 2.175838 0.690443 1.208653 6 14 0 -1.661927 -0.002811 -0.000023 7 1 0 -2.175838 0.690462 -1.208642 8 1 0 -2.152812 -1.404213 0.000047 9 1 0 -2.176672 0.690206 1.208375 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8733996 2.6758525 2.6756778 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7594389604 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257695042 A.U. after 11 cycles Convg = 0.5134D-09 -V/T = 2.0618 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000000001 0.000119918 0.000000004 2 14 0.000113317 -0.000310173 0.000018256 3 1 -0.000552632 0.000729583 0.000010858 4 1 -0.000439432 -0.000248571 -0.000561571 5 1 -0.000469012 -0.000230805 0.000553085 6 14 -0.000113309 -0.000310154 -0.000018256 7 1 0.000469010 -0.000230809 -0.000553079 8 1 0.000552637 0.000729584 -0.000010861 9 1 0.000439422 -0.000248574 0.000561563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729584 RMS 0.000394759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001347003 RMS 0.000568018 Search for a local minimum. Step number 18 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 18 15 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04668928 RMS(Int)= 0.00015635 Iteration 2 RMS(Cart)= 0.00024975 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14078 0.00135 0.00000 0.05000 0.05000 3.19078 R2 3.14078 0.00135 0.00000 0.05000 0.05000 3.19078 R3 2.80603 0.00087 0.00000 0.03234 0.03234 2.83837 R4 2.80639 0.00073 0.00000 0.02692 0.02692 2.83331 R5 2.80641 0.00072 0.00000 0.02673 0.02673 2.83315 R6 2.80641 0.00072 0.00000 0.02673 0.02673 2.83315 R7 2.80603 0.00087 0.00000 0.03234 0.03234 2.83837 R8 2.80639 0.00073 0.00000 0.02692 0.02692 2.83331 A1 3.11929 0.00030 0.00000 0.01107 0.01107 3.13036 A2 1.91888 0.00039 0.00000 0.01451 0.01444 1.93331 A3 1.91917 0.00026 0.00000 0.00968 0.00960 1.92878 A4 1.91860 0.00034 0.00000 0.01248 0.01240 1.93100 A5 1.90265 -0.00037 0.00000 -0.01375 -0.01382 1.88883 A6 1.90309 -0.00041 0.00000 -0.01511 -0.01519 1.88790 A7 1.90120 -0.00023 0.00000 -0.00845 -0.00852 1.89268 A8 1.91860 0.00034 0.00000 0.01248 0.01240 1.93100 A9 1.91888 0.00039 0.00000 0.01451 0.01444 1.93331 A10 1.91917 0.00026 0.00000 0.00968 0.00960 1.92878 A11 1.90309 -0.00041 0.00000 -0.01511 -0.01519 1.88790 A12 1.90120 -0.00023 0.00000 -0.00845 -0.00852 1.89268 A13 1.90265 -0.00037 0.00000 -0.01375 -0.01382 1.88883 D1 0.00006 0.00000 0.00000 0.00002 0.00003 0.00010 D2 2.09505 -0.00005 0.00000 -0.00175 -0.00176 2.09329 D3 -2.09511 0.00005 0.00000 0.00172 0.00172 -2.09339 D4 -2.09511 0.00005 0.00000 0.00172 0.00172 -2.09339 D5 0.00006 0.00000 0.00000 0.00002 0.00003 0.00010 D6 2.09505 -0.00005 0.00000 -0.00175 -0.00176 2.09329 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.114153 0.001800 NO RMS Displacement 0.046850 0.001200 NO Predicted change in Energy=-7.737816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.124356 0.000000 2 14 0 -1.688462 -0.114870 0.000264 3 1 0 -2.213218 1.292483 0.000210 4 1 0 -2.217923 -0.812705 -1.216565 5 1 0 -2.220626 -0.812182 1.216106 6 14 0 1.688462 -0.114870 -0.000264 7 1 0 2.220626 -0.812183 -1.216105 8 1 0 2.213219 1.292483 -0.000211 9 1 0 2.217922 -0.812703 1.216566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.688489 0.000000 3 H 2.627883 1.502003 0.000000 4 H 2.621647 1.499325 2.431538 0.000000 5 H 2.623585 1.499238 2.430653 2.432673 0.000000 6 Si 1.688489 3.376924 4.147741 4.150446 4.152923 7 H 2.623584 4.152923 5.056482 4.438548 5.063632 8 H 2.627884 4.147741 4.426437 5.054339 5.056483 9 H 2.621647 4.150445 5.054338 5.059332 4.438548 6 7 8 9 6 Si 0.000000 7 H 1.499238 0.000000 8 H 1.502003 2.430653 0.000000 9 H 1.499325 2.432673 2.431538 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.008261 2 14 0 1.688462 -0.000029 0.001226 3 1 0 2.213218 -0.000188 1.408579 4 1 0 2.217711 -1.216944 -0.696620 5 1 0 2.220837 1.215727 -0.696074 6 14 0 -1.688462 0.000029 0.001226 7 1 0 -2.220837 -1.215713 -0.696099 8 1 0 -2.213219 0.000159 1.408579 9 1 0 -2.217711 1.216958 -0.696596 --------------------------------------------------------------------- Rotational constants (GHZ): 42.3997931 2.5889989 2.5888793 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.0610998937 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6246367111 A.U. after 13 cycles Convg = 0.3461D-09 -V/T = 2.0636 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1184. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000370151 -0.000000015 2 14 0.006345520 0.000710377 -0.000123709 3 1 0.003089502 -0.004234719 -0.000014073 4 1 0.002623717 0.001693545 0.003156682 5 1 0.002729070 0.001645745 -0.003102949 6 14 -0.006345550 0.000710336 0.000123708 7 1 -0.002729055 0.001645754 0.003102922 8 1 -0.003089532 -0.004234727 0.000014080 9 1 -0.002623672 0.001693538 -0.003156647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006345550 RMS 0.002826243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014788629 RMS 0.004716924 Search for a local minimum. Step number 19 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 19 15 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03647996 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19078 -0.01479 0.00000 -0.05000 -0.05000 3.14078 R2 3.19078 -0.01479 0.00000 -0.05000 -0.05000 3.14078 R3 2.83837 -0.00505 0.00000 -0.01706 -0.01706 2.82131 R4 2.83331 -0.00428 0.00000 -0.01446 -0.01446 2.81885 R5 2.83315 -0.00425 0.00000 -0.01437 -0.01437 2.81878 R6 2.83315 -0.00425 0.00000 -0.01437 -0.01437 2.81878 R7 2.83837 -0.00505 0.00000 -0.01706 -0.01706 2.82131 R8 2.83331 -0.00428 0.00000 -0.01446 -0.01446 2.81885 A1 3.13036 0.00001 0.00000 0.00005 0.00005 3.13041 A2 1.93331 -0.00200 0.00000 -0.00675 -0.00677 1.92654 A3 1.92878 -0.00152 0.00000 -0.00513 -0.00515 1.92363 A4 1.93100 -0.00180 0.00000 -0.00609 -0.00611 1.92489 A5 1.88883 0.00190 0.00000 0.00642 0.00640 1.89523 A6 1.88790 0.00198 0.00000 0.00671 0.00669 1.89459 A7 1.89268 0.00166 0.00000 0.00560 0.00559 1.89826 A8 1.93100 -0.00180 0.00000 -0.00609 -0.00611 1.92489 A9 1.93331 -0.00200 0.00000 -0.00675 -0.00677 1.92655 A10 1.92878 -0.00152 0.00000 -0.00513 -0.00515 1.92363 A11 1.88790 0.00198 0.00000 0.00671 0.00669 1.89459 A12 1.89268 0.00166 0.00000 0.00560 0.00559 1.89826 A13 1.88883 0.00190 0.00000 0.00642 0.00640 1.89523 D1 0.00010 -0.00003 0.00000 -0.00010 -0.00009 0.00000 D2 2.09329 0.00006 0.00000 0.00020 0.00020 2.09349 D3 -2.09339 -0.00003 0.00000 -0.00010 -0.00011 -2.09350 D4 -2.09339 -0.00003 0.00000 -0.00010 -0.00011 -2.09350 D5 0.00010 -0.00003 0.00000 -0.00010 -0.00009 0.00000 D6 2.09329 0.00006 0.00000 0.00020 0.00020 2.09349 Item Value Threshold Converged? Maximum Force 0.014789 0.000450 NO RMS Force 0.004717 0.000300 NO Maximum Displacement 0.073813 0.001800 NO RMS Displacement 0.036474 0.001200 NO Predicted change in Energy=-1.233279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.123901 0.000000 2 14 0 -1.662004 -0.114605 0.000008 3 1 0 -2.174159 1.287773 0.000005 4 1 0 -2.181366 -0.810510 -1.212869 5 1 0 -2.183108 -0.810159 1.212288 6 14 0 1.662004 -0.114605 -0.000007 7 1 0 2.183108 -0.810161 -1.212286 8 1 0 2.174159 1.287773 -0.000006 9 1 0 2.181366 -0.810508 1.212870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.662030 0.000000 3 H 2.592256 1.492972 0.000000 4 H 2.588598 1.491673 2.423614 0.000000 5 H 2.589701 1.491633 2.423021 2.425157 0.000000 6 Si 1.662030 3.324008 4.084459 4.089842 4.091251 7 H 2.589701 4.091251 4.985654 4.364474 4.994236 8 H 2.592256 4.084460 4.348318 4.984418 4.985654 9 H 2.588598 4.089842 4.984418 4.991757 4.364474 6 7 8 9 6 Si 0.000000 7 H 1.491633 0.000000 8 H 1.492972 2.423021 0.000000 9 H 1.491673 2.425157 2.423614 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.008045 2 14 0 1.662004 -0.000027 0.001251 3 1 0 2.174159 -0.000051 1.403629 4 1 0 2.181342 -1.212908 -0.694663 5 1 0 2.183132 1.212248 -0.694294 6 14 0 -1.662004 0.000027 0.001251 7 1 0 -2.183132 -1.212237 -0.694315 8 1 0 -2.174159 0.000027 1.403629 9 1 0 -2.181341 1.212920 -0.694643 --------------------------------------------------------------------- Rotational constants (GHZ): 42.6696313 2.6711205 2.6709678 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6594024560 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257273348 A.U. after 11 cycles Convg = 0.3695D-09 -V/T = 2.0621 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1190. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000002 0.000192070 -0.000000009 2 14 -0.003615293 0.000365293 -0.000061153 3 1 0.001084909 -0.001628683 -0.000012292 4 1 0.000822848 0.000598339 0.001206580 5 1 0.000884714 0.000569029 -0.001180946 6 14 0.003615276 0.000365261 0.000061154 7 1 -0.000884707 0.000569035 0.001180933 8 1 -0.001084924 -0.001628685 0.000012296 9 1 -0.000822824 0.000598340 -0.001206564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615293 RMS 0.001277953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001902032 RMS 0.000894320 Search for a local minimum. Step number 20 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 15 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02033350 RMS(Int)= 0.00017379 Iteration 2 RMS(Cart)= 0.00021791 RMS(Int)= 0.00006388 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14078 0.00082 0.00000 0.02162 0.02162 3.16240 R2 3.14078 0.00082 0.00000 0.02162 0.02162 3.16240 R3 2.82131 -0.00190 0.00000 -0.05000 -0.05000 2.77131 R4 2.81885 -0.00155 0.00000 -0.04066 -0.04066 2.77819 R5 2.81878 -0.00153 0.00000 -0.04033 -0.04033 2.77845 R6 2.81878 -0.00153 0.00000 -0.04033 -0.04033 2.77845 R7 2.82131 -0.00190 0.00000 -0.05000 -0.05000 2.77131 R8 2.81885 -0.00155 0.00000 -0.04066 -0.04066 2.77819 A1 3.13041 0.00011 0.00000 0.00301 0.00301 3.13342 A2 1.92654 -0.00067 0.00000 -0.01765 -0.01775 1.90879 A3 1.92363 -0.00036 0.00000 -0.00944 -0.00953 1.91410 A4 1.92489 -0.00052 0.00000 -0.01379 -0.01389 1.91100 A5 1.89523 0.00058 0.00000 0.01529 0.01520 1.91044 A6 1.89459 0.00064 0.00000 0.01677 0.01665 1.91125 A7 1.89826 0.00038 0.00000 0.01006 0.00997 1.90823 A8 1.92489 -0.00052 0.00000 -0.01379 -0.01389 1.91100 A9 1.92655 -0.00067 0.00000 -0.01766 -0.01776 1.90879 A10 1.92363 -0.00036 0.00000 -0.00944 -0.00953 1.91410 A11 1.89459 0.00064 0.00000 0.01677 0.01665 1.91125 A12 1.89826 0.00038 0.00000 0.01006 0.00997 1.90823 A13 1.89523 0.00058 0.00000 0.01529 0.01520 1.91044 D1 0.00000 -0.00001 0.00000 -0.00032 -0.00030 -0.00030 D2 2.09349 0.00005 0.00000 0.00135 0.00135 2.09484 D3 -2.09350 -0.00004 0.00000 -0.00102 -0.00104 -2.09454 D4 -2.09350 -0.00004 0.00000 -0.00102 -0.00104 -2.09454 D5 0.00000 -0.00001 0.00000 -0.00032 -0.00030 -0.00030 D6 2.09349 0.00005 0.00000 0.00135 0.00135 2.09484 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.037936 0.001800 NO RMS Displacement 0.020368 0.001200 NO Predicted change in Energy=-4.551238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.120101 0.000000 2 14 0 -1.673454 -0.113261 -0.001093 3 1 0 -2.154085 1.272255 -0.000992 4 1 0 -2.170349 -0.803957 -1.200008 5 1 0 -2.167671 -0.804438 1.198815 6 14 0 1.673454 -0.113262 0.001093 7 1 0 2.167672 -0.804440 -1.198814 8 1 0 2.154084 1.272255 0.000990 9 1 0 2.170350 -0.803955 1.200009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.673468 0.000000 3 H 2.564906 1.466514 0.000000 4 H 2.572566 1.470157 2.397616 0.000000 5 H 2.569878 1.470291 2.398411 2.398825 0.000000 6 Si 1.673468 3.346909 4.070592 4.085894 4.082463 7 H 2.569878 4.082464 4.942168 4.338021 4.954173 8 H 2.564905 4.070591 4.308170 4.945076 4.942167 9 H 2.572566 4.085895 4.945078 4.960015 4.338022 6 7 8 9 6 Si 0.000000 7 H 1.470291 0.000000 8 H 1.466514 2.398411 0.000000 9 H 1.470157 2.398825 2.397616 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.005711 2 14 0 -1.673454 -0.000021 0.001129 3 1 0 -2.154085 -0.000449 1.386646 4 1 0 -2.171148 1.198566 -0.689560 5 1 0 -2.166873 -1.200255 -0.690053 6 14 0 1.673454 0.000021 0.001129 7 1 0 2.166873 1.200261 -0.690043 8 1 0 2.154084 0.000437 1.386646 9 1 0 2.171149 -1.198560 -0.689570 --------------------------------------------------------------------- Rotational constants (GHZ): 43.5902447 2.6486130 2.6485451 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.7454847528 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6249649731 A.U. after 13 cycles Convg = 0.3922D-09 -V/T = 2.0615 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000000001 -0.000214905 0.000000022 2 14 0.013589289 -0.001247567 0.000192336 3 1 -0.003385853 0.006703611 0.000005063 4 1 -0.002701548 -0.002698130 -0.004771758 5 1 -0.002832344 -0.002650494 0.004700289 6 14 -0.013589244 -0.001247552 -0.000192327 7 1 0.002832320 -0.002650497 -0.004700247 8 1 0.003385899 0.006703636 -0.000005072 9 1 0.002701483 -0.002698101 0.004771694 ------------------------------------------------------------------- Cartesian Forces: Max 0.013589289 RMS 0.004847103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007443072 RMS 0.003433103 Search for a local minimum. Step number 21 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 21 15 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96184. Iteration 1 RMS(Cart)= 0.11539671 RMS(Int)= 1.38368304 Iteration 2 RMS(Cart)= 0.09140704 RMS(Int)= 1.35981128 Iteration 3 RMS(Cart)= 0.08535327 RMS(Int)= 1.34361613 Iteration 4 RMS(Cart)= 0.08354118 RMS(Int)= 1.33107220 Iteration 5 RMS(Cart)= 0.08285129 RMS(Int)= 1.31297273 Iteration 6 RMS(Cart)= 0.24542842 RMS(Int)= 1.22212150 Iteration 7 RMS(Cart)= 0.25804299 RMS(Int)= 1.12661952 Iteration 8 RMS(Cart)= 0.25545678 RMS(Int)= 1.03163169 Iteration 9 RMS(Cart)= 0.25377670 RMS(Int)= 0.93729764 Iteration 10 RMS(Cart)= 0.25342682 RMS(Int)= 0.84319115 Iteration 11 RMS(Cart)= 0.25337429 RMS(Int)= 0.74918528 Iteration 12 RMS(Cart)= 0.25336748 RMS(Int)= 0.65526728 Iteration 13 RMS(Cart)= 0.25336660 RMS(Int)= 0.56146465 Iteration 14 RMS(Cart)= 0.25336652 RMS(Int)= 0.46784085 Iteration 15 RMS(Cart)= 0.25336645 RMS(Int)= 0.37452772 Iteration 16 RMS(Cart)= 0.25336647 RMS(Int)= 0.28183295 Iteration 17 RMS(Cart)= 0.25336648 RMS(Int)= 0.19066012 Iteration 18 RMS(Cart)= 0.25336647 RMS(Int)= 0.10504934 Iteration 19 RMS(Cart)= 0.17634947 RMS(Int)= 0.05258127 Iteration 20 RMS(Cart)= 0.06691697 RMS(Int)= 0.04160626 Iteration 21 RMS(Cart)= 0.00351204 RMS(Int)= 0.04150207 Iteration 22 RMS(Cart)= 0.00028806 RMS(Int)= 0.04150188 Iteration 23 RMS(Cart)= 0.00002116 RMS(Int)= 0.04150188 Iteration 24 RMS(Cart)= 0.00000198 RMS(Int)= 0.04150188 Iteration 25 RMS(Cart)= 0.00000015 RMS(Int)= 0.04150188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16240 -0.00467 -0.01728 0.00000 -0.01728 3.14512 R2 3.16240 -0.00467 -0.01728 0.00000 -0.01728 3.14512 R3 2.77131 0.00744 0.03767 0.00000 0.03767 2.80898 R4 2.77819 0.00607 0.03102 0.00000 0.03102 2.80921 R5 2.77845 0.00603 0.03070 0.00000 0.03070 2.80914 R6 2.77845 0.00603 0.03070 0.00000 0.03070 2.80914 R7 2.77131 0.00744 0.03767 0.00000 0.03767 2.80898 R8 2.77819 0.00607 0.03102 0.00000 0.03102 2.80921 A1 3.13342 0.00016 0.00760 0.00000 0.00760 3.14102 A2 1.90879 0.00154 0.01163 0.00000 -0.01958 1.88921 A3 1.91410 0.00079 0.00647 0.00000 0.01125 1.92534 A4 1.91100 0.00120 0.00963 0.00000 0.04054 1.95154 A5 1.91044 -0.00120 -0.00957 0.00000 -0.07278 1.83766 A6 1.91125 -0.00128 -0.01079 0.00000 -0.01377 1.89747 A7 1.90823 -0.00106 -0.00769 0.00000 0.04942 1.95765 A8 1.91100 0.00120 0.00963 0.00000 0.04054 1.95154 A9 1.90879 0.00154 0.01163 0.00000 -0.01958 1.88921 A10 1.91410 0.00079 0.00647 0.00000 0.01125 1.92534 A11 1.91125 -0.00128 -0.01079 0.00000 -0.01377 1.89747 A12 1.90823 -0.00106 -0.00769 0.00000 0.04942 1.95765 A13 1.91044 -0.00120 -0.00957 0.00000 -0.07278 1.83766 D1 -0.00030 0.00005 -3.02155 0.00000 -3.07216 -3.07245 D2 2.09484 0.00001 3.02135 0.00000 3.11804 -1.07030 D3 -2.09454 -0.00006 -3.02148 0.00000 -3.06757 1.12108 D4 -2.09454 -0.00006 -3.02148 0.00000 -3.06757 1.12108 D5 -0.00030 0.00005 -3.02155 0.00000 -3.07216 -3.07246 D6 2.09484 0.00001 3.02135 0.00000 3.11804 -1.07030 Item Value Threshold Converged? Maximum Force 0.007443 0.000450 NO RMS Force 0.003433 0.000300 NO Maximum Displacement 5.220832 0.001800 NO RMS Displacement 2.475453 0.001200 NO Predicted change in Energy=-3.665672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.082752 0.000000 2 14 0 -1.663773 -0.082271 -0.042814 3 1 0 -2.131885 -1.490490 0.042698 4 1 0 -2.210960 0.586857 1.166627 5 1 0 -2.183853 0.517827 -1.299470 6 14 0 1.663773 -0.082271 0.042814 7 1 0 2.183853 0.517829 1.299470 8 1 0 2.131885 -1.490490 -0.042695 9 1 0 2.210960 0.586856 -1.166627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.664324 0.000000 3 H 2.555090 1.486446 0.000000 4 H 2.587999 1.486571 2.363227 0.000000 5 H 2.611232 1.486535 2.416082 2.467212 0.000000 6 Si 1.664324 3.328648 4.048470 4.089529 4.118989 7 H 2.611232 4.118989 4.923253 4.397362 5.082455 8 H 2.555090 4.048470 4.264626 4.963682 4.923253 9 H 2.587999 4.089529 4.963682 4.999746 4.397362 6 7 8 9 6 Si 0.000000 7 H 1.486535 0.000000 8 H 1.486446 2.416082 0.000000 9 H 1.486571 2.467212 2.363227 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006230 2 14 0 -1.664319 0.003984 0.006710 3 1 0 -2.130309 -0.092425 -1.401509 4 1 0 -2.183139 -1.217895 0.675838 5 1 0 -2.213577 1.248164 0.606809 6 14 0 1.664319 -0.003984 0.006710 7 1 0 2.213577 -1.248164 0.606809 8 1 0 2.130309 0.092425 -1.401509 9 1 0 2.183139 1.217895 0.675838 --------------------------------------------------------------------- Rotational constants (GHZ): 42.9293142 2.6704965 2.6631312 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6904357718 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 75 IAlg= 4 N= 37 NDim= 37 NE2= 12740612 trying DSYEV. DSYEVD returned Info= 75 IAlg= 4 N= 37 NDim= 37 NE2= 12740612 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 75 IAlg= 4 N= 37 NDim= 37 NE2= 12740612 trying DSYEV. SCF Done: E(RB3LYP) = -86.6244652801 A.U. after 13 cycles Convg = 0.5867D-09 -V/T = 2.0619 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.005908742 -0.000000005 2 14 0.000133332 -0.008371867 0.004644792 3 1 -0.000983677 -0.000995289 -0.002317966 4 1 0.000094006 0.004331237 -0.001955709 5 1 0.000932697 0.002081550 0.001230669 6 14 -0.000133330 -0.008371876 -0.004644780 7 1 -0.000932698 0.002081550 -0.001230673 8 1 0.000983679 -0.000995286 0.002317966 9 1 -0.000094008 0.004331239 0.001955705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371876 RMS 0.003286092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005511467 RMS 0.003041447 Search for a local minimum. Step number 22 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 13 14 22 15 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99896. Iteration 1 RMS(Cart)= 0.06953865 RMS(Int)= 0.00276001 Iteration 2 RMS(Cart)= 0.00288919 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14512 -0.00022 -0.00068 0.00000 -0.00068 3.14443 R2 3.14512 -0.00022 -0.00068 0.00000 -0.00068 3.14443 R3 2.80898 0.00112 0.00149 0.00000 0.00149 2.81047 R4 2.80921 0.00032 0.00123 0.00000 0.00123 2.81044 R5 2.80914 -0.00053 0.00122 0.00000 0.00122 2.81036 R6 2.80914 -0.00053 0.00122 0.00000 0.00122 2.81036 R7 2.80898 0.00112 0.00149 0.00000 0.00149 2.81047 R8 2.80921 0.00032 0.00123 0.00000 0.00123 2.81044 A1 3.14102 -0.00015 0.00030 0.00000 0.00030 3.14132 A2 1.88921 0.00447 0.03164 0.00000 0.03164 1.92085 A3 1.92534 -0.00052 -0.00452 0.00000 -0.00452 1.92083 A4 1.95154 -0.00434 -0.03049 0.00000 -0.03049 1.92104 A5 1.83766 0.00483 0.06276 0.00000 0.06276 1.90042 A6 1.89747 0.00030 0.00255 0.00000 0.00255 1.90002 A7 1.95765 -0.00382 -0.05736 0.00000 -0.05735 1.90030 A8 1.95154 -0.00434 -0.03049 0.00000 -0.03049 1.92104 A9 1.88921 0.00447 0.03164 0.00000 0.03164 1.92085 A10 1.92534 -0.00052 -0.00452 0.00000 -0.00452 1.92083 A11 1.89747 0.00030 0.00255 0.00000 0.00255 1.90002 A12 1.95765 -0.00382 -0.05736 0.00000 -0.05735 1.90030 A13 1.83766 0.00483 0.06276 0.00000 0.06276 1.90042 D1 -3.07246 -0.00247 -0.06920 0.00000 -0.06920 3.14152 D2 -1.07030 0.00551 0.02317 0.00000 0.02317 -1.04714 D3 1.12108 -0.00310 -0.07372 0.00000 -0.07372 1.04736 D4 1.12108 -0.00310 -0.07372 0.00000 -0.07373 1.04735 D5 -3.07245 -0.00247 -0.06921 0.00000 -0.06921 3.14152 D6 -1.07030 0.00551 0.02316 0.00000 0.02316 -1.04714 Item Value Threshold Converged? Maximum Force 0.005511 0.000450 NO RMS Force 0.003041 0.000300 NO Maximum Displacement 0.142712 0.001800 NO RMS Displacement 0.070242 0.001200 NO Predicted change in Energy=-1.251644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.113419 0.000000 2 14 0 -1.663773 -0.113189 -0.025044 3 1 0 -2.173956 -1.510159 -0.032822 4 1 0 -2.191838 0.585472 1.176975 5 1 0 -2.155704 0.585134 -1.242438 6 14 0 1.663773 -0.113189 0.025044 7 1 0 2.155704 0.585136 1.242438 8 1 0 2.173956 -1.510159 0.032825 9 1 0 2.191838 0.585470 -1.176975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663962 0.000000 3 H 2.584191 1.487236 0.000000 4 H 2.584158 1.487221 2.419834 0.000000 5 H 2.584316 1.487179 2.419453 2.419683 0.000000 6 Si 1.663962 3.327924 4.084488 4.084215 4.084431 7 H 2.584316 4.084431 4.976194 4.348035 4.976229 8 H 2.584191 4.084488 4.348408 4.976033 4.976194 9 H 2.584158 4.084215 4.976033 4.975710 4.348035 6 7 8 9 6 Si 0.000000 7 H 1.487179 0.000000 8 H 1.487236 2.419453 0.000000 9 H 1.487221 2.419683 2.419834 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000187 2 14 0 1.663962 -0.000020 -0.000043 3 1 0 2.174204 -0.000230 1.396926 4 1 0 2.173861 -1.209705 -0.698967 5 1 0 2.174174 1.209978 -0.698104 6 14 0 -1.663962 0.000020 -0.000043 7 1 0 -2.174174 -1.209674 -0.698631 8 1 0 -2.174204 -0.000378 1.396926 9 1 0 -2.173861 1.210009 -0.698440 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8247224 2.6682402 2.6682366 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6911662866 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257916884 A.U. after 13 cycles Convg = 0.3846D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000009951 0.000000001 2 14 0.000033891 -0.000022911 0.000006190 3 1 -0.000005463 0.000014470 0.000012408 4 1 -0.000010736 -0.000009041 -0.000009725 5 1 -0.000002687 0.000012506 -0.000002779 6 14 -0.000033891 -0.000022912 -0.000006187 7 1 0.000002687 0.000012508 0.000002778 8 1 0.000005462 0.000014470 -0.000012410 9 1 0.000010737 -0.000009041 0.000009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033891 RMS 0.000013924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025365 RMS 0.000013112 Search for a local minimum. Step number 23 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 13 14 22 23 Use linear search instead of GDIIS. Eigenvalues --- -6.32215 0.00042 0.01147 0.02359 0.03397 Eigenvalues --- 0.08149 0.10479 0.11061 0.11061 0.14230 Eigenvalues --- 0.15115 0.15115 0.15150 0.15181 0.15465 Eigenvalues --- 0.16000 0.16000 0.16000 0.17499 0.23584 Eigenvalues --- 0.39591 999.999991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00001 RFO step: Lambda=-6.32215042D+00 EMin=-6.32215042D+00 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -1.25D-01 in eigenvector direction. Step.Grad= -2.39D-06. Quartic linear search produced a step of 0.00052. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01216098 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14443 -0.00002 0.00000 -0.02820 -0.02820 3.11623 R2 3.14443 -0.00002 0.00000 -0.02820 -0.02820 3.11623 R3 2.81047 -0.00001 0.00000 0.01247 0.01247 2.82294 R4 2.81044 -0.00001 0.00000 0.01079 0.01079 2.82123 R5 2.81036 0.00001 0.00000 0.00962 0.00962 2.81998 R6 2.81036 0.00001 0.00000 0.00962 0.00962 2.81998 R7 2.81047 -0.00001 0.00000 0.01247 0.01247 2.82294 R8 2.81044 -0.00001 0.00000 0.01079 0.01079 2.82123 A1 3.14132 0.00000 0.00000 -0.00814 -0.00814 3.13318 A2 1.92085 0.00002 0.00000 0.00136 0.00136 1.92221 A3 1.92083 0.00002 0.00000 0.00396 0.00396 1.92478 A4 1.92104 -0.00001 0.00000 0.00339 0.00338 1.92443 A5 1.90042 -0.00003 0.00000 -0.00301 -0.00301 1.89741 A6 1.90002 0.00001 0.00000 -0.00204 -0.00205 1.89798 A7 1.90030 -0.00001 0.00000 -0.00384 -0.00385 1.89645 A8 1.92104 -0.00001 0.00000 0.00339 0.00338 1.92443 A9 1.92085 0.00002 0.00000 0.00136 0.00136 1.92221 A10 1.92083 0.00002 0.00000 0.00396 0.00396 1.92478 A11 1.90002 0.00001 0.00000 -0.00204 -0.00205 1.89798 A12 1.90030 -0.00001 0.00000 -0.00384 -0.00385 1.89645 A13 1.90042 -0.00003 0.00000 -0.00301 -0.00301 1.89741 D1 3.14152 0.00001 0.00000 0.00029 0.00029 -3.14138 D2 -1.04714 0.00000 0.00000 -0.00008 -0.00008 -1.04722 D3 1.04736 -0.00001 0.00000 -0.00019 -0.00018 1.04717 D4 1.04735 -0.00001 0.00000 -0.00019 -0.00019 1.04716 D5 3.14152 0.00001 0.00000 0.00028 0.00028 -3.14138 D6 -1.04714 0.00000 0.00000 -0.00008 -0.00009 -1.04723 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028226 0.001800 NO RMS Displacement 0.012168 0.001200 NO Predicted change in Energy=-7.903829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.120298 0.000000 2 14 0 -1.648837 -0.113358 -0.024867 3 1 0 -2.168895 -1.513724 -0.032411 4 1 0 -2.181627 0.588968 1.180003 5 1 0 -2.144327 0.588811 -1.244835 6 14 0 1.648837 -0.113358 0.024868 7 1 0 2.144326 0.588813 1.244834 8 1 0 2.168895 -1.513724 0.032414 9 1 0 2.181626 0.588966 -1.180003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.649039 0.000000 3 H 2.578137 1.493835 0.000000 4 H 2.579720 1.492929 2.427225 0.000000 5 H 2.578873 1.492271 2.427186 2.425124 0.000000 6 Si 1.649039 3.298048 4.066864 4.062025 4.061191 7 H 2.578873 4.061191 4.965470 4.326439 4.958931 8 H 2.578138 4.066864 4.338274 4.966418 4.965471 9 H 2.579720 4.062024 4.966418 4.960605 4.326439 6 7 8 9 6 Si 0.000000 7 H 1.492271 0.000000 8 H 1.493835 2.427186 0.000000 9 H 1.492929 2.425124 2.427225 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.005815 0.000000 2 14 0 -1.649024 -0.001125 0.000081 3 1 0 -2.169137 1.399241 -0.000209 4 1 0 -2.163644 -0.703464 -1.212653 5 1 0 -2.162795 -0.703281 1.212471 6 14 0 1.649024 -0.001125 -0.000081 7 1 0 2.162795 -0.703310 -1.212454 8 1 0 2.169137 1.399241 0.000175 9 1 0 2.163643 -0.703435 1.212670 --------------------------------------------------------------------- Rotational constants (GHZ): 42.5809416 2.7108250 2.7106190 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.9009194304 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6254726160 A.U. after 13 cycles Convg = 0.4083D-09 -V/T = 2.0616 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000002 0.000188516 0.000000009 2 14 -0.011297027 -0.000495863 0.000000947 3 1 0.000764290 0.002043879 -0.000001578 4 1 0.000780803 -0.000863478 -0.001436239 5 1 0.000642931 -0.000778807 0.001286201 6 14 0.011297008 -0.000495851 -0.000000956 7 1 -0.000642920 -0.000778813 -0.001286186 8 1 -0.000764308 0.002043887 0.000001581 9 1 -0.000780779 -0.000863470 0.001436221 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297027 RMS 0.003205782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009109761 RMS 0.002638107 Search for a local minimum. Step number 24 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 13 14 22 24 23 DE= 3.19D-04 DEPred=-7.90D-03 R=-4.04D-02 Trust test=-4.04D-02 RLast= 5.00D-02 DXMaxT set to 5.00D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99848. Iteration 1 RMS(Cart)= 0.01215419 RMS(Int)= 0.00004233 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11623 0.00911 0.02816 0.00000 0.02816 3.14439 R2 3.11623 0.00911 0.02816 0.00000 0.02816 3.14439 R3 2.82294 -0.00218 -0.01245 0.00000 -0.01245 2.81049 R4 2.82123 -0.00184 -0.01077 0.00000 -0.01077 2.81046 R5 2.81998 -0.00163 -0.00961 0.00000 -0.00961 2.81038 R6 2.81998 -0.00163 -0.00961 0.00000 -0.00961 2.81038 R7 2.82294 -0.00218 -0.01245 0.00000 -0.01245 2.81049 R8 2.82123 -0.00184 -0.01077 0.00000 -0.01077 2.81046 A1 3.13318 0.00014 0.00813 0.00000 0.00813 3.14130 A2 1.92221 0.00007 -0.00135 0.00000 -0.00135 1.92086 A3 1.92478 -0.00023 -0.00395 0.00000 -0.00395 1.92083 A4 1.92443 -0.00018 -0.00338 0.00000 -0.00338 1.92105 A5 1.89741 0.00010 0.00301 0.00000 0.00301 1.90042 A6 1.89798 0.00006 0.00204 0.00000 0.00204 1.90002 A7 1.89645 0.00019 0.00384 0.00000 0.00384 1.90029 A8 1.92443 -0.00018 -0.00338 0.00000 -0.00338 1.92105 A9 1.92221 0.00007 -0.00135 0.00000 -0.00135 1.92086 A10 1.92478 -0.00023 -0.00395 0.00000 -0.00395 1.92083 A11 1.89798 0.00006 0.00204 0.00000 0.00204 1.90002 A12 1.89645 0.00019 0.00384 0.00000 0.00384 1.90029 A13 1.89741 0.00010 0.00301 0.00000 0.00301 1.90042 D1 -3.14138 0.00000 -0.00029 0.00000 -0.00029 3.14152 D2 -1.04722 0.00002 0.00008 0.00000 0.00008 -1.04714 D3 1.04717 -0.00001 0.00018 0.00000 0.00018 1.04736 D4 1.04716 -0.00001 0.00019 0.00000 0.00019 1.04735 D5 -3.14138 0.00000 -0.00028 0.00000 -0.00028 3.14152 D6 -1.04723 0.00002 0.00009 0.00000 0.00009 -1.04714 Item Value Threshold Converged? Maximum Force 0.009110 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.028183 0.001800 NO RMS Displacement 0.012149 0.001200 NO Predicted change in Energy=-3.233939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.113430 0.000000 2 14 0 -1.663751 -0.113190 -0.025043 3 1 0 -2.173949 -1.510164 -0.032822 4 1 0 -2.191822 0.585477 1.176979 5 1 0 -2.155687 0.585140 -1.242442 6 14 0 1.663751 -0.113190 0.025044 7 1 0 2.155687 0.585141 1.242441 8 1 0 2.173949 -1.510164 0.032824 9 1 0 2.191822 0.585475 -1.176980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663939 0.000000 3 H 2.584182 1.487246 0.000000 4 H 2.584151 1.487230 2.419845 0.000000 5 H 2.584308 1.487187 2.419465 2.419691 0.000000 6 Si 1.663939 3.327878 4.084461 4.084181 4.084396 7 H 2.584308 4.084396 4.976178 4.348002 4.976203 8 H 2.584182 4.084461 4.348393 4.976018 4.976178 9 H 2.584151 4.084181 4.976018 4.975687 4.348002 6 7 8 9 6 Si 0.000000 7 H 1.487187 0.000000 8 H 1.487246 2.419465 0.000000 9 H 1.487230 2.419691 2.419845 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000196 2 14 0 1.663939 -0.000020 -0.000045 3 1 0 2.174196 -0.000255 1.396930 4 1 0 2.173845 -1.209697 -0.698995 5 1 0 2.174157 1.209994 -0.698090 6 14 0 -1.663939 0.000020 -0.000045 7 1 0 -2.174157 -1.209666 -0.698659 8 1 0 -2.174196 -0.000402 1.396930 9 1 0 -2.173845 1.210025 -0.698426 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8243514 2.6683040 2.6683007 Standard basis: LANL2DZ (5D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 73 primitive gaussians, 37 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 46.6914827798 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1334572. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -86.6257916891 A.U. after 13 cycles Convg = 0.3907D-09 -V/T = 2.0620 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 325 NPrTT= 1376 LenC2= 326 LenP2D= 1196. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000000000 0.000010288 0.000000001 2 14 0.000017160 -0.000023688 0.000006197 3 1 -0.000004285 0.000017617 0.000012387 4 1 -0.000009524 -0.000010360 -0.000011934 5 1 -0.000001698 0.000011288 -0.000000787 6 14 -0.000017160 -0.000023689 -0.000006195 7 1 0.000001698 0.000011289 0.000000786 8 1 0.000004285 0.000017616 -0.000012389 9 1 0.000009525 -0.000010360 0.000011933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023689 RMS 0.000011865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025179 RMS 0.000012694 Search for a local minimum. Step number 25 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 13 14 22 24 25 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.01189 0.01874 0.03397 0.08105 Eigenvalues --- 0.10177 0.11061 0.11061 0.13339 0.14662 Eigenvalues --- 0.15115 0.15115 0.15151 0.15181 0.16000 Eigenvalues --- 0.16000 0.16000 0.17500 0.22797 0.31179 Eigenvalues --- 0.39591 999.99999 999.999991000.000001000.00000 Eigenvalues --- 1000.000001000.00001 RFO step: Lambda=-3.37004983D-08 EMin= 4.20220594D-04 Quartic linear search produced a step of -0.00023. SLEqS1 Cycle: 271 Max:0.168814E-06 RMS:0.458332E-07 Conv:0.843632E-09 SLEqS1 Cycle: 271 Max:0.168814E-06 RMS:0.458332E-07 Conv:0.843632E-09 New curvilinear step failed, DQL= 7.70D+00 SP=-3.48D-01. SLEqS1 Cycle: 271 Max:0.151930E-06 RMS:0.412501E-07 Conv:0.759267E-09 SLEqS1 Cycle: 271 Max:0.151930E-06 RMS:0.412501E-07 Conv:0.759267E-09 Iteration 1 RMS(Cart)= 0.00019204 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14439 0.00000 0.00000 -0.00003 -0.00003 3.14436 R2 3.14439 0.00000 0.00000 -0.00003 -0.00003 3.14436 R3 2.81049 -0.00002 0.00000 -0.00009 -0.00008 2.81041 R4 2.81046 -0.00001 0.00000 -0.00008 -0.00007 2.81039 R5 2.81038 0.00001 0.00000 0.00002 0.00002 2.81039 R6 2.81038 0.00001 0.00000 0.00002 0.00002 2.81039 R7 2.81049 -0.00002 0.00000 -0.00009 -0.00008 2.81041 R8 2.81046 -0.00001 0.00000 -0.00008 -0.00007 2.81039 A1 3.14130 0.00000 0.00000 0.00030 0.00027 3.14158 A2 1.92086 0.00002 0.00000 0.00011 0.00010 1.92096 A3 1.92083 0.00002 0.00000 0.00012 0.00011 1.92094 A4 1.92105 -0.00001 0.00000 -0.00002 -0.00002 1.92103 A5 1.90042 -0.00003 0.00000 -0.00020 -0.00018 1.90023 A6 1.90002 0.00001 0.00000 0.00012 0.00011 1.90013 A7 1.90029 -0.00001 0.00000 -0.00013 -0.00012 1.90018 A8 1.92105 -0.00001 0.00000 -0.00002 -0.00002 1.92103 A9 1.92086 0.00002 0.00000 0.00011 0.00010 1.92096 A10 1.92083 0.00002 0.00000 0.00012 0.00011 1.92094 A11 1.90002 0.00001 0.00000 0.00012 0.00011 1.90013 A12 1.90029 -0.00001 0.00000 -0.00013 -0.00012 1.90018 A13 1.90042 -0.00003 0.00000 -0.00020 -0.00018 1.90023 D1 3.14152 0.00001 0.00000 0.00005 0.00004 3.14157 D2 -1.04714 0.00000 0.00000 -0.00006 -0.00005 -1.04719 D3 1.04736 -0.00001 0.00000 -0.00016 -0.00014 1.04721 D4 1.04735 -0.00001 0.00000 -0.00016 -0.00014 1.04721 D5 3.14152 0.00001 0.00000 0.00005 0.00004 3.14156 D6 -1.04714 0.00000 0.00000 -0.00006 -0.00005 -1.04719 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.668227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6639 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4872 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4872 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4872 -DE/DX = 0.0 ! ! R6 R(6,7) 1.4872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 179.9835 -DE/DX = 0.0 ! ! A2 A(1,2,3) 110.0569 -DE/DX = 0.0 ! ! A3 A(1,2,4) 110.0557 -DE/DX = 0.0 ! ! A4 A(1,2,5) 110.0679 -DE/DX = 0.0 ! ! A5 A(3,2,4) 108.8858 -DE/DX = 0.0 ! ! A6 A(3,2,5) 108.863 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.8788 -DE/DX = 0.0 ! ! A8 A(1,6,7) 110.0679 -DE/DX = 0.0 ! ! A9 A(1,6,8) 110.0569 -DE/DX = 0.0 ! ! A10 A(1,6,9) 110.0557 -DE/DX = 0.0 ! ! A11 A(7,6,8) 108.863 -DE/DX = 0.0 ! ! A12 A(7,6,9) 108.8788 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.8858 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.996 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.9966 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0091 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 60.009 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) 179.9958 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -59.9968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.113430 0.000000 2 14 0 -1.663751 -0.113190 -0.025043 3 1 0 -2.173949 -1.510164 -0.032822 4 1 0 -2.191822 0.585477 1.176979 5 1 0 -2.155687 0.585140 -1.242442 6 14 0 1.663751 -0.113190 0.025044 7 1 0 2.155687 0.585141 1.242441 8 1 0 2.173949 -1.510164 0.032824 9 1 0 2.191822 0.585475 -1.176980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 Si 1.663939 0.000000 3 H 2.584182 1.487246 0.000000 4 H 2.584151 1.487230 2.419845 0.000000 5 H 2.584308 1.487187 2.419465 2.419691 0.000000 6 Si 1.663939 3.327878 4.084461 4.084181 4.084396 7 H 2.584308 4.084396 4.976178 4.348002 4.976203 8 H 2.584182 4.084461 4.348393 4.976018 4.976178 9 H 2.584151 4.084181 4.976018 4.975687 4.348002 6 7 8 9 6 Si 0.000000 7 H 1.487187 0.000000 8 H 1.487246 2.419465 0.000000 9 H 1.487230 2.419691 2.419845 0.000000 Stoichiometry H6OSi2 Framework group C1[X(H6OSi2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000196 2 14 0 1.663939 -0.000020 -0.000045 3 1 0 2.174196 -0.000255 1.396930 4 1 0 2.173845 -1.209697 -0.698995 5 1 0 2.174157 1.209994 -0.698090 6 14 0 -1.663939 0.000020 -0.000045 7 1 0 -2.174157 -1.209666 -0.698659 8 1 0 -2.174196 -0.000402 1.396930 9 1 0 -2.173845 1.210025 -0.698426 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8243514 2.6683040 2.6683007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12267 -0.97481 -0.60336 -0.51772 -0.44050 Alpha occ. eigenvalues -- -0.40583 -0.40583 -0.36241 -0.36240 -0.29471 Alpha occ. eigenvalues -- -0.29470 Alpha virt. eigenvalues -- 0.00556 0.05376 0.09593 0.09595 0.09957 Alpha virt. eigenvalues -- 0.09960 0.12714 0.15401 0.28152 0.28152 Alpha virt. eigenvalues -- 0.31397 0.31398 0.35534 0.44666 0.74636 Alpha virt. eigenvalues -- 0.74640 0.91531 0.93986 1.02465 1.02466 Alpha virt. eigenvalues -- 1.04037 1.05317 1.05317 1.47407 4.99996 Alpha virt. eigenvalues -- 9.70890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.826388 0.199526 -0.026921 -0.026927 -0.026908 0.199526 2 Si 0.199526 1.872669 0.363421 0.363424 0.363390 -0.007396 3 H -0.026921 0.363421 0.812814 -0.021976 -0.021998 -0.000548 4 H -0.026927 0.363424 -0.021976 0.812812 -0.021986 -0.000549 5 H -0.026908 0.363390 -0.021998 -0.021986 0.812860 -0.000548 6 Si 0.199526 -0.007396 -0.000548 -0.000549 -0.000548 1.872669 7 H -0.026908 -0.000548 -0.000008 0.000098 -0.000008 0.363390 8 H -0.026921 -0.000548 0.000098 -0.000008 -0.000008 0.363421 9 H -0.026927 -0.000549 -0.000008 -0.000008 0.000098 0.363424 7 8 9 1 O -0.026908 -0.026921 -0.026927 2 Si -0.000548 -0.000548 -0.000549 3 H -0.000008 0.000098 -0.000008 4 H 0.000098 -0.000008 -0.000008 5 H -0.000008 -0.000008 0.000098 6 Si 0.363390 0.363421 0.363424 7 H 0.812860 -0.021998 -0.021986 8 H -0.021998 0.812814 -0.021976 9 H -0.021986 -0.021976 0.812812 Mulliken atomic charges: 1 1 O -1.063930 2 Si 0.846610 3 H -0.104873 4 H -0.104880 5 H -0.104891 6 Si 0.846610 7 H -0.104891 8 H -0.104873 9 H -0.104880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.063930 2 Si 0.531965 6 Si 0.531965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 295.4197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4493 YY= -34.0260 ZZ= -34.0261 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3845 YY= -1.1922 ZZ= -1.1923 XY= -0.0008 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= -2.4097 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0018 XZZ= 0.0000 YZZ= 0.0017 YYZ= 2.4099 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -554.2708 YYYY= -84.9852 ZZZZ= -84.9844 XXXY= -0.0083 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.6785 XXZZ= -118.6807 YYZZ= -28.3287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 4.669148277979D+01 E-N=-2.929653902447D+02 KE= 8.156997868855D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\LANL2DZ\H6O1Si2\SCAN-USER-1\30-Oct-20 09\0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 \\Si_Optimisation_3\\0,1\O,0.0000000011,-0.113429855,0.0000002355\Si,- 1.6637505356,-0.1131896233,-0.0250433006\H,-2.1739486653,-1.5101641205 ,-0.0328218009\H,-2.1918223828,0.5854770231,1.1769792438\H,-2.15568700 05,0.5851395874,-1.2424419556\Si,1.6637505378,-0.1131895974,0.02504377 2\H,2.1556870227,0.5851413526,1.2424414201\H,2.1739486652,-1.510164084 5,0.0328243072\H,2.1918223667,0.5854753174,-1.1769797859\\Version=EM64 L-G09RevA.02\State=1-A\HF=-86.6257917\RMSD=3.907e-10\RMSF=1.186e-05\Di pole=0.,0.0003884,0.\Quadrupole=1.7722123,-0.8864466,-0.8857657,0.,0.0 394252,0.\PG=C01 [X(H6O1Si2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 6 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:15:19 2009.