Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3592/Gau-3630.inp -scrdir=/var/condor/execute/dir_3592/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3631. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=6280MB %NoSave %Chk=chk.chk ---------------------------------------------------------------- # 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; ------------- anti_Si2H2Br4 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. Si -1.02327 0.72603 -1.9106 H -3.27328 -0.37703 0. H 0.44673 0.72601 -1.9106 Br -1.03331 -2.55495 0. Br -1.03327 0.71189 1.88611 Br -1.79328 -0.36291 -3.79671 Br -1.79324 2.90393 -1.9106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.34 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,5) 2.31 estimate D2E/DX2 ! ! R4 R(1,6) 2.31 estimate D2E/DX2 ! ! R5 R(2,4) 1.47 estimate D2E/DX2 ! ! R6 R(2,7) 2.31 estimate D2E/DX2 ! ! R7 R(2,8) 2.31 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4713 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(5,1,2,4) -60.0 estimate D2E/DX2 ! ! D5 D(5,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(5,1,2,8) -180.0 estimate D2E/DX2 ! ! D7 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D8 D(6,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(6,1,2,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.803279 -0.377049 0.000000 2 14 0 -1.023265 0.726027 -1.910602 3 1 0 -3.273279 -0.377031 0.000000 4 1 0 0.446735 0.726009 -1.910603 5 35 0 -1.033305 -2.554947 0.000000 6 35 0 -1.033265 0.711885 1.886107 7 35 0 -1.793279 -0.362909 -3.796709 8 35 0 -1.793239 2.903925 -1.910602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.340000 0.000000 3 H 1.470000 3.151143 0.000000 4 H 3.151143 1.470000 4.324997 0.000000 5 Br 2.310000 3.796748 3.124228 4.074997 0.000000 6 Br 2.310000 3.796749 3.124228 4.074998 3.772214 7 Br 3.796748 2.310000 4.074997 3.124228 4.449448 8 Br 3.796748 2.310000 4.074996 3.124228 5.833283 6 7 8 6 Br 0.000000 7 Br 5.833284 0.000000 8 Br 4.449450 3.772215 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 1.035651 0.000000 -0.544359 2 14 0 -1.035651 0.000000 0.544359 3 1 0 0.824561 0.000000 -1.999124 4 1 0 -0.824562 0.000000 1.999124 5 35 0 2.223879 1.886108 0.061290 6 35 0 2.223882 -1.886106 0.061290 7 35 0 -2.223880 1.886107 -0.061290 8 35 0 -2.223880 -1.886108 -0.061290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4399356 0.3065849 0.1840680 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 91.9031034127 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 966. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2061333. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -61.7304432006 A.U. after 12 cycles Convg = 0.3392D-09 -V/T = 3.8749 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.81467 -0.80738 -0.78928 -0.78658 -0.60703 Alpha occ. eigenvalues -- -0.54193 -0.43699 -0.41847 -0.41558 -0.40354 Alpha occ. eigenvalues -- -0.39396 -0.33470 -0.33118 -0.32583 -0.32461 Alpha occ. eigenvalues -- -0.32415 -0.31802 -0.31164 -0.30234 Alpha virt. eigenvalues -- -0.10398 -0.08314 -0.05606 -0.01714 -0.00309 Alpha virt. eigenvalues -- 0.03969 0.10077 0.24384 0.25744 0.26588 Alpha virt. eigenvalues -- 0.28538 0.28935 0.29877 0.46131 0.47078 Alpha virt. eigenvalues -- 0.49839 0.50845 0.51303 0.51382 0.53130 Alpha virt. eigenvalues -- 0.54773 0.55233 0.56274 0.57385 0.58912 Alpha virt. eigenvalues -- 0.98755 1.04106 5.99050 10.46892 18.19493 Alpha virt. eigenvalues -- 18.32072 19.07924 19.08841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.815904 0.108379 0.305770 -0.031624 0.256733 0.256733 2 Si 0.108379 2.815904 -0.031624 0.305770 -0.037374 -0.037374 3 H 0.305770 -0.031624 0.782575 0.000240 -0.026849 -0.026849 4 H -0.031624 0.305770 0.000240 0.782575 0.000782 0.000782 5 Br 0.256733 -0.037374 -0.026849 0.000782 7.023268 -0.038186 6 Br 0.256733 -0.037374 -0.026849 0.000782 -0.038186 7.023268 7 Br -0.037374 0.256733 0.000782 -0.026849 0.000326 0.000314 8 Br -0.037374 0.256732 0.000782 -0.026849 0.000314 0.000326 7 8 1 Si -0.037374 -0.037374 2 Si 0.256733 0.256732 3 H 0.000782 0.000782 4 H -0.026849 -0.026849 5 Br 0.000326 0.000314 6 Br 0.000314 0.000326 7 Br 7.023268 -0.038186 8 Br -0.038186 7.023268 Mulliken atomic charges: 1 1 Si 0.362855 2 Si 0.362854 3 H -0.004827 4 H -0.004827 5 Br -0.179014 6 Br -0.179014 7 Br -0.179013 8 Br -0.179014 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.358027 2 Si 0.358027 5 Br -0.179014 6 Br -0.179014 7 Br -0.179013 8 Br -0.179014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1128.5712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9235 YY= -94.3587 ZZ= -85.0833 XY= 0.0000 XZ= -1.4606 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8017 YY= -2.2369 ZZ= 7.0386 XY= 0.0000 XZ= -1.4606 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2178.6539 YYYY= -1422.0501 ZZZZ= -212.0888 XXXY= -0.0001 XXXZ= 28.4805 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 21.4120 ZZZY= 0.0000 XXYY= -599.0850 XXZZ= -389.7027 YYZZ= -277.5377 XXYZ= 0.0000 YYXZ= 20.6548 ZZXY= 0.0000 N-N= 9.190310341275D+01 E-N=-3.030268976821D+02 KE= 2.147252358622D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 966. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 14 -0.006097095 0.003731064 -0.006462261 2 14 0.006097114 -0.003730959 0.006462363 3 1 -0.002038705 -0.001287043 0.002229283 4 1 0.002038703 0.001287046 -0.002229280 5 35 0.002247001 -0.007965694 -0.000411346 6 35 0.002247138 0.004339033 0.006692739 7 35 -0.002247176 -0.004339042 -0.006692822 8 35 -0.002246980 0.007965596 0.000411324 ------------------------------------------------------------------- Cartesian Forces: Max 0.007965694 RMS 0.004481248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008259219 RMS 0.003621628 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.06085 0.06085 0.07532 0.07532 Eigenvalues --- 0.10563 0.10563 0.10563 0.10563 0.13294 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.23463 Eigenvalues --- 0.23463 0.24168 0.24168 RFO step: Lambda=-3.08465758D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03626032 RMS(Int)= 0.00018412 Iteration 2 RMS(Cart)= 0.00019518 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42196 0.00344 0.00000 0.02532 0.02532 4.44728 R2 2.77790 0.00204 0.00000 0.01098 0.01098 2.78888 R3 4.36527 0.00826 0.00000 0.07597 0.07597 4.44124 R4 4.36527 0.00826 0.00000 0.07597 0.07597 4.44124 R5 2.77790 0.00204 0.00000 0.01098 0.01098 2.78888 R6 4.36527 0.00826 0.00000 0.07597 0.07597 4.44124 R7 4.36527 0.00826 0.00000 0.07597 0.07597 4.44124 A1 1.91063 0.00504 0.00000 0.03018 0.03017 1.94080 A2 1.91063 -0.00092 0.00000 -0.00367 -0.00368 1.90695 A3 1.91063 -0.00092 0.00000 -0.00367 -0.00368 1.90695 A4 1.91063 -0.00211 0.00000 -0.01367 -0.01368 1.89695 A5 1.91063 -0.00211 0.00000 -0.01367 -0.01368 1.89695 A6 1.91063 0.00103 0.00000 0.00450 0.00450 1.91513 A7 1.91063 0.00504 0.00000 0.03018 0.03017 1.94080 A8 1.91063 -0.00092 0.00000 -0.00367 -0.00368 1.90695 A9 1.91063 -0.00092 0.00000 -0.00367 -0.00368 1.90695 A10 1.91063 -0.00211 0.00000 -0.01367 -0.01368 1.89695 A11 1.91063 -0.00211 0.00000 -0.01367 -0.01368 1.89695 A12 1.91063 0.00103 0.00000 0.00450 0.00450 1.91513 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00006 0.00000 -0.00051 -0.00050 -1.04770 D3 1.04720 0.00006 0.00000 0.00051 0.00050 1.04770 D4 -1.04720 -0.00006 0.00000 -0.00051 -0.00050 -1.04770 D5 1.04720 -0.00013 0.00000 -0.00101 -0.00101 1.04619 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00006 0.00000 0.00051 0.00051 1.04770 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00013 0.00000 0.00101 0.00101 -1.04619 Item Value Threshold Converged? Maximum Force 0.008259 0.000450 NO RMS Force 0.003622 0.000300 NO Maximum Displacement 0.078515 0.001800 NO RMS Displacement 0.036248 0.001200 NO Predicted change in Energy=-1.583398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.814846 -0.378535 0.002573 2 14 0 -1.011698 0.727512 -1.913176 3 1 0 -3.290309 -0.394559 0.030358 4 1 0 0.463765 0.743536 -1.940961 5 35 0 -1.037613 -2.596496 0.000225 6 35 0 -1.037573 0.732465 1.922201 7 35 0 -1.788971 -0.383488 -3.832803 8 35 0 -1.788931 2.945473 -1.910827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.353398 0.000000 3 H 1.475812 3.198193 0.000000 4 H 3.198193 1.475812 4.390266 0.000000 5 Br 2.350201 3.835467 3.150250 4.144654 0.000000 6 Br 2.350201 3.835467 3.150250 4.144655 3.843953 7 Br 3.835467 2.350201 4.144654 3.150250 4.489326 8 Br 3.835467 2.350201 4.144653 3.150250 5.910163 6 7 8 6 Br 0.000000 7 Br 5.910163 0.000000 8 Br 4.489327 3.843953 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 1.038967 0.000000 -0.552419 2 14 0 -1.038967 0.000000 0.552420 3 1 0 0.864228 0.000000 -2.017850 4 1 0 -0.864228 0.000000 2.017850 5 35 0 2.243799 1.921977 0.062261 6 35 0 2.243800 -1.921976 0.062261 7 35 0 -2.243800 1.921976 -0.062261 8 35 0 -2.243799 -1.921977 -0.062261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4237776 0.3012312 0.1793813 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 90.6770931557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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=2061333. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -61.7318968235 A.U. after 11 cycles Convg = 0.6770D-09 -V/T = 3.8873 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 14 -0.001456888 0.000172327 -0.000298515 2 14 0.001456900 -0.000172343 0.000298532 3 1 0.000315321 -0.000645625 0.001118248 4 1 -0.000315321 0.000645617 -0.001118248 5 35 -0.000347369 0.001014009 -0.000187566 6 35 -0.000347375 -0.000344545 -0.000971931 7 35 0.000347374 0.000344560 0.000971924 8 35 0.000347358 -0.001013999 0.000187555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456900 RMS 0.000728935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002831848 RMS 0.000993414 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.58D-03 R= 9.18D-01 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8960D-01 Trust test= 9.18D-01 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05938 0.05938 0.07500 0.07560 Eigenvalues --- 0.10563 0.10563 0.10563 0.11524 0.13186 Eigenvalues --- 0.15681 0.16000 0.18253 0.18422 0.23338 Eigenvalues --- 0.23338 0.24040 0.24100 RFO step: Lambda=-1.72478258D-04 EMin= 2.40369062D-03 Quartic linear search produced a step of -0.03240. Iteration 1 RMS(Cart)= 0.01149966 RMS(Int)= 0.00006739 Iteration 2 RMS(Cart)= 0.00006815 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44728 0.00026 -0.00082 0.00409 0.00327 4.45055 R2 2.78888 -0.00029 -0.00036 -0.00055 -0.00091 2.78797 R3 4.44124 -0.00107 -0.00246 -0.00317 -0.00563 4.43561 R4 4.44124 -0.00107 -0.00246 -0.00317 -0.00563 4.43561 R5 2.78888 -0.00029 -0.00036 -0.00055 -0.00091 2.78797 R6 4.44124 -0.00107 -0.00246 -0.00317 -0.00563 4.43561 R7 4.44124 -0.00107 -0.00246 -0.00317 -0.00563 4.43561 A1 1.94080 0.00283 -0.00098 0.02043 0.01946 1.96026 A2 1.90695 -0.00089 0.00012 -0.00488 -0.00477 1.90218 A3 1.90695 -0.00089 0.00012 -0.00488 -0.00477 1.90218 A4 1.89695 -0.00078 0.00044 -0.00525 -0.00481 1.89214 A5 1.89695 -0.00078 0.00044 -0.00525 -0.00481 1.89214 A6 1.91513 0.00052 -0.00015 -0.00027 -0.00045 1.91468 A7 1.94080 0.00283 -0.00098 0.02043 0.01946 1.96026 A8 1.90695 -0.00089 0.00012 -0.00488 -0.00477 1.90218 A9 1.90695 -0.00089 0.00012 -0.00488 -0.00477 1.90218 A10 1.89695 -0.00078 0.00044 -0.00525 -0.00481 1.89214 A11 1.89695 -0.00078 0.00044 -0.00525 -0.00481 1.89214 A12 1.91513 0.00052 -0.00015 -0.00027 -0.00045 1.91468 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04770 0.00023 0.00002 0.00312 0.00313 -1.04457 D3 1.04770 -0.00023 -0.00002 -0.00312 -0.00313 1.04457 D4 -1.04770 0.00023 0.00002 0.00312 0.00313 -1.04457 D5 1.04619 0.00045 0.00003 0.00624 0.00626 1.05245 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04770 -0.00023 -0.00002 -0.00312 -0.00313 1.04457 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04619 -0.00045 -0.00003 -0.00624 -0.00626 -1.05245 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.028348 0.001800 NO RMS Displacement 0.011470 0.001200 NO Predicted change in Energy=-8.789409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.822301 -0.377629 0.001004 2 14 0 -1.004243 0.726607 -1.911607 3 1 0 -3.296742 -0.403219 0.045359 4 1 0 0.470198 0.752197 -1.955962 5 35 0 -1.042195 -2.591421 -0.003088 6 35 0 -1.042155 0.732797 1.916150 7 35 0 -1.784389 -0.383819 -3.826751 8 35 0 -1.784348 2.940398 -1.907514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.355130 0.000000 3 H 1.475330 3.218971 0.000000 4 H 3.218971 1.475330 4.419289 0.000000 5 Br 2.347222 3.827949 3.142221 4.157022 0.000000 6 Br 2.347222 3.827949 3.142221 4.157023 3.838475 7 Br 3.827949 2.347222 4.157022 3.142221 4.477137 8 Br 3.827949 2.347222 4.157022 3.142221 5.897343 6 7 8 6 Br 0.000000 7 Br 5.897343 0.000000 8 Br 4.477138 3.838475 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 -1.037286 0.000000 -0.557401 2 14 0 1.037287 0.000000 0.557401 3 1 0 -0.884672 0.000000 -2.024817 4 1 0 0.884673 0.000000 2.024817 5 35 0 -2.237678 -1.919238 0.063113 6 35 0 -2.237679 1.919237 0.063113 7 35 0 2.237679 -1.919237 -0.063113 8 35 0 2.237679 1.919238 -0.063113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4248188 0.3027437 0.1801551 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 90.7995592877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 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=2061333. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -61.7320057831 A.U. after 13 cycles Convg = 0.3395D-09 -V/T = 3.8865 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 14 -0.000531184 0.000159204 -0.000275778 2 14 0.000531187 -0.000159214 0.000275783 3 1 0.000245202 -0.000148174 0.000256638 4 1 -0.000245202 0.000148169 -0.000256637 5 35 -0.000064307 0.000149888 -0.000158517 6 35 -0.000064301 0.000062347 -0.000209061 7 35 0.000064303 -0.000062338 0.000209060 8 35 0.000064302 -0.000149882 0.000158512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531187 RMS 0.000230028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000730739 RMS 0.000301431 Search for a local minimum. Step number 3 out of a maximum of 38 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 1 2 3 DE= -1.09D-04 DEPred=-8.79D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 8.2341D-01 1.0383D-01 Trust test= 1.24D+00 RLast= 3.46D-02 DXMaxT set to 4.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.05840 0.05840 0.07438 0.07635 Eigenvalues --- 0.10563 0.10563 0.10563 0.10743 0.13065 Eigenvalues --- 0.13609 0.16000 0.18253 0.18329 0.23102 Eigenvalues --- 0.23253 0.23253 0.24046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.96986263D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32054 -0.32054 Iteration 1 RMS(Cart)= 0.00481733 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.45055 -0.00027 0.00105 -0.00321 -0.00216 4.44839 R2 2.78797 -0.00023 -0.00029 -0.00123 -0.00152 2.78645 R3 4.43561 -0.00016 -0.00180 0.00105 -0.00076 4.43485 R4 4.43561 -0.00016 -0.00180 0.00105 -0.00076 4.43485 R5 2.78797 -0.00023 -0.00029 -0.00123 -0.00152 2.78645 R6 4.43561 -0.00016 -0.00180 0.00105 -0.00076 4.43485 R7 4.43561 -0.00016 -0.00180 0.00105 -0.00076 4.43485 A1 1.96026 0.00073 0.00624 0.00084 0.00708 1.96733 A2 1.90218 -0.00045 -0.00153 -0.00134 -0.00287 1.89931 A3 1.90218 -0.00045 -0.00153 -0.00134 -0.00287 1.89931 A4 1.89214 -0.00012 -0.00154 -0.00002 -0.00156 1.89059 A5 1.89214 -0.00012 -0.00154 -0.00002 -0.00156 1.89059 A6 1.91468 0.00041 -0.00014 0.00196 0.00180 1.91648 A7 1.96026 0.00073 0.00624 0.00084 0.00708 1.96733 A8 1.90218 -0.00045 -0.00153 -0.00134 -0.00287 1.89931 A9 1.90218 -0.00045 -0.00153 -0.00134 -0.00287 1.89931 A10 1.89214 -0.00012 -0.00154 -0.00002 -0.00156 1.89059 A11 1.89214 -0.00012 -0.00154 -0.00002 -0.00156 1.89059 A12 1.91468 0.00041 -0.00014 0.00196 0.00180 1.91648 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04457 0.00002 0.00100 -0.00039 0.00060 -1.04397 D3 1.04457 -0.00002 -0.00100 0.00039 -0.00060 1.04397 D4 -1.04457 0.00002 0.00100 -0.00039 0.00060 -1.04397 D5 1.05245 0.00003 0.00201 -0.00079 0.00121 1.05366 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04457 -0.00002 -0.00100 0.00039 -0.00060 1.04397 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.05245 -0.00003 -0.00201 0.00079 -0.00121 -1.05366 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.004815 0.001200 NO Predicted change in Energy=-9.796813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.825084 -0.376807 -0.000420 2 14 0 -1.001460 0.725784 -1.910182 3 1 0 -3.298481 -0.405605 0.049490 4 1 0 0.471937 0.754582 -1.960093 5 35 0 -1.043753 -2.589731 -0.007784 6 35 0 -1.043712 0.736019 1.912338 7 35 0 -1.782832 -0.387042 -3.822940 8 35 0 -1.782791 2.938709 -1.902818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.353986 0.000000 3 H 1.474524 3.224385 0.000000 4 H 3.224385 1.474524 4.427246 0.000000 5 Br 2.346821 3.822767 3.139664 4.158516 0.000000 6 Br 2.346821 3.822767 3.139664 4.158517 3.840245 7 Br 3.822767 2.346821 4.158516 3.139664 4.466934 8 Br 3.822767 2.346821 4.158516 3.139664 5.890754 6 7 8 6 Br 0.000000 7 Br 5.890754 0.000000 8 Br 4.466934 3.840245 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 -1.035571 0.000000 -0.559379 2 14 0 1.035571 0.000000 0.559379 3 1 0 -0.890237 0.000000 -2.026723 4 1 0 0.890238 0.000000 2.026723 5 35 0 -2.232566 -1.920123 0.063439 6 35 0 -2.232566 1.920122 0.063438 7 35 0 2.232566 -1.920122 -0.063439 8 35 0 2.232566 1.920123 -0.063438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4243821 0.3040628 0.1805620 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 90.8583879878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2061333. SCF Done: E(RB3LYP) = -61.7320164466 A.U. after 8 cycles Convg = 0.2156D-09 -V/T = 3.8862 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 962. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 14 0.000020094 0.000010061 -0.000017439 2 14 -0.000020095 -0.000010062 0.000017441 3 1 -0.000010616 0.000002049 -0.000003549 4 1 0.000010616 -0.000002051 0.000003551 5 35 -0.000005785 -0.000016081 -0.000056057 6 35 -0.000005782 0.000056590 -0.000014102 7 35 0.000005782 -0.000056587 0.000014100 8 35 0.000005784 0.000016080 0.000056055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056590 RMS 0.000025507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139379 RMS 0.000060977 Search for a local minimum. Step number 4 out of a maximum of 38 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 1 2 3 4 DE= -1.07D-05 DEPred=-9.80D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.2341D-01 3.8566D-02 Trust test= 1.09D+00 RLast= 1.29D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.05810 0.05810 0.07674 0.07741 Eigenvalues --- 0.10021 0.10563 0.10563 0.10563 0.12773 Eigenvalues --- 0.14091 0.16000 0.18253 0.18353 0.22099 Eigenvalues --- 0.23225 0.23225 0.24026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.48698013D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33392 -0.43206 0.09814 Iteration 1 RMS(Cart)= 0.00122098 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.44839 -0.00010 -0.00104 0.00010 -0.00095 4.44744 R2 2.78645 0.00001 -0.00042 0.00047 0.00005 2.78649 R3 4.43485 0.00001 0.00030 -0.00017 0.00013 4.43498 R4 4.43485 0.00001 0.00030 -0.00017 0.00013 4.43498 R5 2.78645 0.00001 -0.00042 0.00047 0.00005 2.78649 R6 4.43485 0.00001 0.00030 -0.00017 0.00013 4.43498 R7 4.43485 0.00001 0.00030 -0.00017 0.00013 4.43498 A1 1.96733 0.00002 0.00045 -0.00012 0.00033 1.96767 A2 1.89931 -0.00011 -0.00049 -0.00012 -0.00060 1.89870 A3 1.89931 -0.00011 -0.00049 -0.00012 -0.00060 1.89870 A4 1.89059 0.00003 -0.00005 -0.00002 -0.00006 1.89052 A5 1.89059 0.00003 -0.00005 -0.00002 -0.00006 1.89052 A6 1.91648 0.00014 0.00064 0.00040 0.00105 1.91753 A7 1.96733 0.00002 0.00045 -0.00012 0.00033 1.96767 A8 1.89931 -0.00011 -0.00049 -0.00012 -0.00060 1.89870 A9 1.89931 -0.00011 -0.00049 -0.00012 -0.00060 1.89870 A10 1.89059 0.00003 -0.00005 -0.00002 -0.00006 1.89052 A11 1.89059 0.00003 -0.00005 -0.00002 -0.00006 1.89052 A12 1.91648 0.00014 0.00064 0.00040 0.00105 1.91753 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04397 -0.00002 -0.00011 -0.00018 -0.00028 -1.04425 D3 1.04397 0.00002 0.00011 0.00018 0.00028 1.04425 D4 -1.04397 -0.00002 -0.00011 -0.00018 -0.00028 -1.04425 D5 1.05366 -0.00004 -0.00021 -0.00035 -0.00056 1.05309 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04397 0.00002 0.00011 0.00018 0.00028 1.04425 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.05366 0.00004 0.00021 0.00035 0.00056 -1.05309 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-2.960238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.825201 -0.376651 -0.000690 2 14 0 -1.001343 0.725628 -1.909912 3 1 0 -3.298615 -0.405557 0.049408 4 1 0 0.472071 0.754535 -1.960011 5 35 0 -1.043870 -2.589644 -0.009467 6 35 0 -1.043830 0.737433 1.911421 7 35 0 -1.782714 -0.388455 -3.822023 8 35 0 -1.782673 2.938621 -1.901135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.353485 0.000000 3 H 1.474549 3.224279 0.000000 4 H 3.224279 1.474549 4.427375 0.000000 5 Br 2.346890 3.821587 3.139677 4.157671 0.000000 6 Br 2.346890 3.821588 3.139677 4.157671 3.841777 7 Br 3.821587 2.346890 4.157671 3.139677 4.463934 8 Br 3.821587 2.346890 4.157671 3.139677 5.889478 6 7 8 6 Br 0.000000 7 Br 5.889478 0.000000 8 Br 4.463934 3.841777 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 -1.035233 0.000000 -0.559478 2 14 0 1.035233 0.000000 0.559478 3 1 0 -0.890074 0.000000 -2.026865 4 1 0 0.890075 0.000000 2.026865 5 35 0 -2.231064 -1.920888 0.063472 6 35 0 -2.231064 1.920888 0.063472 7 35 0 2.231064 -1.920888 -0.063472 8 35 0 2.231064 1.920888 -0.063472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4240485 0.3044561 0.1806412 Standard basis: LANL2DZ (5D, 7F) There are 52 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. 52 basis functions, 80 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 90.8682215635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 966. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2061333. SCF Done: E(RB3LYP) = -61.7320168574 A.U. after 7 cycles Convg = 0.7266D-09 -V/T = 3.8862 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 406 NPrTT= 1008 LenC2= 407 LenP2D= 966. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 14 0.000011422 -0.000018345 0.000031769 2 14 -0.000011423 0.000018345 -0.000031770 3 1 0.000001899 0.000003729 -0.000006459 4 1 -0.000001899 -0.000003730 0.000006461 5 35 -0.000005496 -0.000000262 -0.000010516 6 35 -0.000005495 0.000009240 -0.000005031 7 35 0.000005495 -0.000009238 0.000005031 8 35 0.000005496 0.000000262 0.000010515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031770 RMS 0.000012306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025851 RMS 0.000011065 Search for a local minimum. Step number 5 out of a maximum of 38 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 1 2 3 4 5 DE= -4.11D-07 DEPred=-2.96D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.41D-03 DXMaxT set to 4.90D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00240 0.05811 0.05811 0.06745 0.07681 Eigenvalues --- 0.10511 0.10563 0.10563 0.10563 0.13215 Eigenvalues --- 0.13891 0.16000 0.17732 0.18253 0.18421 Eigenvalues --- 0.23225 0.23225 0.24025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.03596270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25179 -0.29359 0.04813 -0.00633 Iteration 1 RMS(Cart)= 0.00021736 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.44744 0.00001 -0.00013 0.00018 0.00005 4.44749 R2 2.78649 0.00000 0.00007 -0.00008 -0.00001 2.78648 R3 4.43498 0.00000 0.00003 -0.00006 -0.00003 4.43495 R4 4.43498 0.00000 0.00003 -0.00006 -0.00003 4.43495 R5 2.78649 0.00000 0.00007 -0.00008 -0.00001 2.78648 R6 4.43498 0.00000 0.00003 -0.00006 -0.00003 4.43495 R7 4.43498 0.00000 0.00003 -0.00006 -0.00003 4.43495 A1 1.96767 -0.00001 -0.00009 -0.00006 -0.00014 1.96752 A2 1.89870 -0.00001 -0.00006 0.00001 -0.00006 1.89865 A3 1.89870 -0.00001 -0.00006 0.00001 -0.00006 1.89865 A4 1.89052 0.00001 0.00002 -0.00003 -0.00001 1.89052 A5 1.89052 0.00001 0.00002 -0.00003 -0.00001 1.89052 A6 1.91753 0.00003 0.00019 0.00010 0.00029 1.91781 A7 1.96767 -0.00001 -0.00009 -0.00006 -0.00014 1.96752 A8 1.89870 -0.00001 -0.00006 0.00001 -0.00006 1.89865 A9 1.89870 -0.00001 -0.00006 0.00001 -0.00006 1.89865 A10 1.89052 0.00001 0.00002 -0.00003 -0.00001 1.89052 A11 1.89052 0.00001 0.00002 -0.00003 -0.00001 1.89052 A12 1.91753 0.00003 0.00019 0.00010 0.00029 1.91781 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04425 -0.00001 -0.00008 -0.00006 -0.00014 -1.04439 D3 1.04425 0.00001 0.00008 0.00006 0.00014 1.04439 D4 -1.04425 -0.00001 -0.00008 -0.00006 -0.00014 -1.04439 D5 1.05309 -0.00002 -0.00015 -0.00013 -0.00028 1.05282 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04425 0.00001 0.00008 0.00006 0.00014 1.04439 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.05309 0.00002 0.00015 0.00013 0.00028 -1.05282 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.650712D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3535 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4745 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3469 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3469 -DE/DX = 0.0 ! ! R5 R(2,4) 1.4745 -DE/DX = 0.0 ! ! R6 R(2,7) 2.3469 -DE/DX = 0.0 ! ! R7 R(2,8) 2.3469 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.7389 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.7878 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.7878 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.319 -DE/DX = 0.0 ! ! A5 A(3,1,6) 108.319 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.8664 -DE/DX = 0.0 ! ! A7 A(1,2,4) 112.7389 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.7878 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.7878 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.319 -DE/DX = 0.0 ! ! A11 A(4,2,8) 108.319 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.8664 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -59.831 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 59.8311 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) -59.831 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 60.3379 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) -180.0 -DE/DX = 0.0 ! ! D7 D(6,1,2,4) 59.8311 -DE/DX = 0.0 ! ! D8 D(6,1,2,7) -180.0 -DE/DX = 0.0 ! ! D9 D(6,1,2,8) -60.3379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.825201 -0.376651 -0.000690 2 14 0 -1.001343 0.725628 -1.909912 3 1 0 -3.298615 -0.405557 0.049408 4 1 0 0.472071 0.754535 -1.960011 5 35 0 -1.043870 -2.589644 -0.009467 6 35 0 -1.043830 0.737433 1.911421 7 35 0 -1.782714 -0.388455 -3.822023 8 35 0 -1.782673 2.938621 -1.901135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 Si 2.353485 0.000000 3 H 1.474549 3.224279 0.000000 4 H 3.224279 1.474549 4.427375 0.000000 5 Br 2.346890 3.821587 3.139677 4.157671 0.000000 6 Br 2.346890 3.821588 3.139677 4.157671 3.841777 7 Br 3.821587 2.346890 4.157671 3.139677 4.463934 8 Br 3.821587 2.346890 4.157671 3.139677 5.889478 6 7 8 6 Br 0.000000 7 Br 5.889478 0.000000 8 Br 4.463934 3.841777 0.000000 Stoichiometry Br4H2Si2 Framework group C1[X(Br4H2Si2)] Deg. of freedom 18 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 14 0 -1.035233 0.000000 -0.559478 2 14 0 1.035233 0.000000 0.559478 3 1 0 -0.890074 0.000000 -2.026865 4 1 0 0.890075 0.000000 2.026865 5 35 0 -2.231064 -1.920888 0.063472 6 35 0 -2.231064 1.920888 0.063472 7 35 0 2.231064 -1.920888 -0.063472 8 35 0 2.231064 1.920888 -0.063472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4240485 0.3044561 0.1806412 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.80887 -0.80185 -0.78597 -0.78341 -0.60825 Alpha occ. eigenvalues -- -0.54403 -0.43324 -0.42233 -0.41281 -0.39824 Alpha occ. eigenvalues -- -0.39103 -0.33186 -0.32915 -0.32464 -0.32325 Alpha occ. eigenvalues -- -0.32290 -0.31730 -0.31112 -0.30428 Alpha virt. eigenvalues -- -0.11326 -0.08971 -0.06499 -0.03029 -0.01252 Alpha virt. eigenvalues -- 0.03608 0.10363 0.24353 0.25796 0.26506 Alpha virt. eigenvalues -- 0.28362 0.28678 0.29719 0.46316 0.47374 Alpha virt. eigenvalues -- 0.49763 0.50988 0.51542 0.51600 0.53277 Alpha virt. eigenvalues -- 0.54735 0.55273 0.56336 0.57430 0.58925 Alpha virt. eigenvalues -- 0.99468 1.03006 5.95337 10.28341 18.10757 Alpha virt. eigenvalues -- 18.23909 18.97923 19.03796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.801087 0.111946 0.312476 -0.027181 0.252169 0.252169 2 Si 0.111946 2.801087 -0.027181 0.312476 -0.035470 -0.035470 3 H 0.312476 -0.027181 0.766430 0.000160 -0.025920 -0.025920 4 H -0.027181 0.312476 0.000160 0.766430 0.000549 0.000549 5 Br 0.252169 -0.035470 -0.025920 0.000549 7.024608 -0.032901 6 Br 0.252169 -0.035470 -0.025920 0.000549 -0.032901 7.024608 7 Br -0.035470 0.252169 0.000549 -0.025920 0.000254 0.000277 8 Br -0.035470 0.252169 0.000549 -0.025920 0.000277 0.000254 7 8 1 Si -0.035470 -0.035470 2 Si 0.252169 0.252169 3 H 0.000549 0.000549 4 H -0.025920 -0.025920 5 Br 0.000254 0.000277 6 Br 0.000277 0.000254 7 Br 7.024608 -0.032901 8 Br -0.032901 7.024608 Mulliken atomic charges: 1 1 Si 0.368275 2 Si 0.368275 3 H -0.001143 4 H -0.001143 5 Br -0.183566 6 Br -0.183566 7 Br -0.183566 8 Br -0.183566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.367131 2 Si 0.367131 5 Br -0.183566 6 Br -0.183566 7 Br -0.183566 8 Br -0.183566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1147.9544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.6451 YY= -94.9978 ZZ= -84.8847 XY= 0.0000 XZ= 1.6684 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1359 YY= -2.4886 ZZ= 7.6245 XY= 0.0000 XZ= 1.6684 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2200.4543 YYYY= -1472.7408 ZZZZ= -213.8044 XXXY= 0.0000 XXXZ= -29.2033 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -21.2769 ZZZY= 0.0000 XXYY= -612.0456 XXZZ= -393.0519 YYZZ= -286.9401 XXYZ= 0.0000 YYXZ= -21.4962 ZZXY= 0.0000 N-N= 9.086822156349D+01 E-N=-3.009615344962D+02 KE= 2.138894243570D+01 1\1\GINC-CHWS-101\FOpt\RB3LYP\LANL2DZ\Br4H2Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\a nti_Si2H2Br4\\0,1\Si,-1.8252005034,-0.3766509723,-0.0006899973\Si,-1.0 013433046,0.7256284117,-1.9099122694\H,-3.298615006,-0.4055573468,0.04 94082297\H,0.4720711905,0.7545346003,-1.96001079\Br,-1.0438703185,-2.5 896436432,-0.0094668439\Br,-1.0438300614,0.7374328298,1.9114208474\Br, -1.7827142575,-0.3884553369,-3.8220229528\Br,-1.7826731891,2.938621183 4,-1.9011352845\\Version=EM64L-G09RevB.01\State=1-A\HF=-61.7320169\RMS D=7.266e-10\RMSF=1.231e-05\Dipole=0.,0.,0.\Quadrupole=5.1518777,-2.213 0885,-2.9387892,1.2423001,-2.1518761,0.6285277\PG=C01 [X(Br4H2Si2)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 1 minutes 54.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:29 2010.