Entering Gaussian System, Link 0=/apps/gaussian/g09/g09/g03 Initial command: /apps/gaussian/g09/g03/l1.exe /var/condor/execute/dir_3587/Gau-3625.inp -scrdir=/var/condor/execute/dir_3587/ Entering Link 1 = /apps/gaussian/g09/g03/l1.exe PID= 3626. 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; ----------------- eclipsed_Si2H4Br2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.80328 -0.37705 0. H -2.61993 0.54691 0.80017 H -2.61996 -1.53198 -0.40008 Si -1.02327 0.72603 -1.9106 H -1.51327 0.03307 -3.11085 H -1.51325 2.11196 -1.9106 Br -0.00662 -1.10303 1.2574 Br 1.28673 0.726 -1.9106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 2.34 estimate D2E/DX2 ! ! R4 R(1,7) 2.31 estimate D2E/DX2 ! ! R5 R(4,5) 1.47 estimate D2E/DX2 ! ! R6 R(4,6) 1.47 estimate D2E/DX2 ! ! R7 R(4,8) 2.31 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 120.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -120.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 120.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -120.0 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 0.0 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 1 0 -2.619934 0.546914 0.800166 3 1 0 -2.619960 -1.531980 -0.400082 4 14 0 -1.023265 0.726027 -1.910602 5 1 0 -1.513274 0.033068 -3.110852 6 1 0 -1.513248 2.111962 -1.910602 7 35 0 -0.006621 -1.103034 1.257405 8 35 0 1.286735 0.725999 -1.910603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.400500 0.000000 4 Si 2.340000 3.151142 3.151143 0.000000 5 H 3.151142 4.096925 3.320000 1.470000 0.000000 6 H 3.151142 3.319999 4.096926 1.470000 2.400500 7 Br 2.310000 3.124228 3.124228 3.796749 4.758403 8 Br 3.796749 4.758403 4.758404 2.310000 3.124228 6 7 8 6 H 0.000000 7 Br 4.758403 0.000000 8 Br 3.124228 3.880000 0.000000 Stoichiometry Br2H4Si2 Framework group C1[X(Br2H4Si2)] 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 -1.170000 1.467454 0.000000 2 1 0 -1.660000 2.160419 1.200250 3 1 0 -1.660001 2.160419 -1.200249 4 14 0 1.170000 1.467455 0.000000 5 1 0 1.659999 2.160419 -1.200250 6 1 0 1.659999 2.160419 1.200250 7 35 0 -1.940000 -0.710434 0.000000 8 35 0 1.940000 -0.710434 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693991 0.7350480 0.5623924 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.2559429633 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1416360. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5371398007 A.U. after 12 cycles Convg = 0.7571D-09 -V/T = 3.6046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.77823 -0.77023 -0.59841 -0.53322 -0.42127 Alpha occ. eigenvalues -- -0.39718 -0.39093 -0.36866 -0.36467 -0.30084 Alpha occ. eigenvalues -- -0.29579 -0.29272 -0.29205 Alpha virt. eigenvalues -- -0.07413 -0.02245 0.01342 0.01502 0.06258 Alpha virt. eigenvalues -- 0.10723 0.13559 0.25944 0.26101 0.28148 Alpha virt. eigenvalues -- 0.28324 0.29462 0.32534 0.47659 0.51166 Alpha virt. eigenvalues -- 0.52017 0.54089 0.57452 0.63548 0.93292 Alpha virt. eigenvalues -- 0.98377 1.02106 1.07436 5.86647 10.67391 Alpha virt. eigenvalues -- 18.39017 18.90645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.606721 0.336048 0.336048 0.215848 -0.023233 -0.023233 2 H 0.336048 0.770925 -0.017456 -0.023233 0.000307 -0.000428 3 H 0.336048 -0.017456 0.770925 -0.023233 -0.000428 0.000307 4 Si 0.215848 -0.023233 -0.023233 2.606721 0.336048 0.336048 5 H -0.023233 0.000307 -0.000428 0.336048 0.770925 -0.017456 6 H -0.023233 -0.000428 0.000307 0.336048 -0.017456 0.770925 7 Br 0.295646 -0.024587 -0.024587 -0.051852 0.000379 0.000379 8 Br -0.051852 0.000379 0.000379 0.295646 -0.024587 -0.024587 7 8 1 Si 0.295646 -0.051852 2 H -0.024587 0.000379 3 H -0.024587 0.000379 4 Si -0.051852 0.295646 5 H 0.000379 -0.024587 6 H 0.000379 -0.024587 7 Br 7.029915 -0.001195 8 Br -0.001195 7.029915 Mulliken atomic charges: 1 1 Si 0.308006 2 H -0.041954 3 H -0.041954 4 Si 0.308006 5 H -0.041954 6 H -0.041954 7 Br -0.224098 8 Br -0.224098 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.224098 4 Si 0.224098 7 Br -0.224098 8 Br -0.224098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.3785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.7221 Z= 0.0000 Tot= 3.7221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4281 YY= -53.0353 ZZ= -57.7053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7052 YY= 4.6876 ZZ= 0.0177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -51.2924 ZZZ= 0.0000 XYY= 0.0000 XXY= -12.7364 XXZ= 0.0000 XZZ= 0.0000 YZZ= -18.8419 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.6439 YYYY= -533.1970 ZZZZ= -121.4584 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -257.7423 XXZZ= -197.7135 YYZZ= -117.3898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.825594296331D+01 E-N=-1.668216244178D+02 KE= 1.402766683570D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. 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 -0.004873798 0.003301489 -0.005718143 2 1 -0.001417228 0.001600055 0.003562455 3 1 -0.001417308 -0.003885190 0.000395520 4 14 -0.007940881 -0.001036034 0.001794477 5 1 0.000333978 -0.001408513 -0.003894123 6 1 0.000334027 0.004076710 -0.000727249 7 35 0.005369289 -0.004324178 0.007489590 8 35 0.009611921 0.001675660 -0.002902528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611921 RMS 0.004138159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009611909 RMS 0.004558640 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 0.05722 0.05722 0.05978 0.05978 Eigenvalues --- 0.10563 0.10563 0.13294 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.18253 Eigenvalues --- 0.18253 0.22461 0.22461 RFO step: Lambda=-3.70631938D-03 EMin= 2.40369062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06237920 RMS(Int)= 0.00068574 Iteration 2 RMS(Cart)= 0.00183185 RMS(Int)= 0.00012323 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00012322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00373 0.00000 0.02004 0.02004 2.79794 R2 2.77790 0.00373 0.00000 0.02004 0.02004 2.79794 R3 4.42196 0.00702 0.00000 0.05135 0.05135 4.47331 R4 4.36527 0.00961 0.00000 0.08791 0.08791 4.45318 R5 2.77790 0.00373 0.00000 0.02004 0.02004 2.79794 R6 2.77790 0.00373 0.00000 0.02004 0.02004 2.79794 R7 4.36527 0.00961 0.00000 0.08791 0.08791 4.45318 A1 1.91063 -0.00115 0.00000 -0.00548 -0.00553 1.90511 A2 1.91063 0.00094 0.00000 0.00891 0.00877 1.91940 A3 1.91063 -0.00512 0.00000 -0.02647 -0.02669 1.88394 A4 1.91063 0.00094 0.00000 0.00891 0.00877 1.91940 A5 1.91063 -0.00512 0.00000 -0.02647 -0.02669 1.88394 A6 1.91063 0.00951 0.00000 0.04059 0.04036 1.95099 A7 1.91063 0.00094 0.00000 0.00891 0.00877 1.91940 A8 1.91063 0.00094 0.00000 0.00891 0.00877 1.91940 A9 1.91063 0.00951 0.00000 0.04059 0.04036 1.95099 A10 1.91063 -0.00115 0.00000 -0.00548 -0.00553 1.90511 A11 1.91063 -0.00512 0.00000 -0.02647 -0.02669 1.88394 A12 1.91063 -0.00512 0.00000 -0.02647 -0.02669 1.88394 D1 -2.09440 0.00026 0.00000 -0.00421 -0.00411 -2.09851 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09440 0.00013 0.00000 -0.00210 -0.00206 2.09234 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09439 -0.00026 0.00000 0.00421 0.00411 2.09851 D6 -2.09440 -0.00013 0.00000 0.00210 0.00206 -2.09234 D7 2.09439 0.00013 0.00000 -0.00210 -0.00206 2.09234 D8 -2.09440 -0.00013 0.00000 0.00210 0.00206 -2.09234 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009612 0.000450 NO RMS Force 0.004559 0.000300 NO Maximum Displacement 0.186535 0.001800 NO RMS Displacement 0.063915 0.001200 NO Predicted change in Energy=-1.903203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.810095 -0.383050 0.010394 2 1 0 -2.632312 0.538989 0.826478 3 1 0 -2.632339 -1.550804 -0.380063 4 14 0 -1.021023 0.732837 -1.922396 5 1 0 -1.506088 0.041911 -3.138754 6 1 0 -1.506063 2.131704 -1.932212 7 35 0 -0.038504 -1.160024 1.356115 8 35 0 1.333579 0.780344 -2.004732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.480605 0.000000 3 H 1.480605 2.413084 0.000000 4 Si 2.367175 3.192200 3.192200 0.000000 5 H 3.192200 4.151930 3.378691 1.480605 0.000000 6 H 3.192200 3.378690 4.151930 1.480605 2.413084 7 Br 2.356520 3.145632 3.145632 3.911125 4.878759 8 Br 3.911125 4.878759 4.878760 2.356520 3.145632 6 7 8 6 H 0.000000 7 Br 4.878759 0.000000 8 Br 3.145632 4.116179 0.000000 Stoichiometry Br2H4Si2 Framework group C1[X(Br2H4Si2)] 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 -1.183587 1.474551 0.000000 2 1 0 -1.689345 2.167844 1.206542 3 1 0 -1.689346 2.167845 -1.206542 4 14 0 1.183587 1.474551 0.000000 5 1 0 1.689345 2.167844 -1.206542 6 1 0 1.689345 2.167844 1.206542 7 35 0 -2.058089 -0.713697 0.000000 8 35 0 2.058090 -0.713697 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2484482 0.6612209 0.5170950 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 47.1532963663 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1416360. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5389375849 A.U. after 11 cycles Convg = 0.8746D-09 -V/T = 3.6204 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. 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 -0.000089034 0.000740918 -0.001283277 2 1 0.000774116 0.000001368 0.000508617 3 1 0.000774109 -0.000441173 0.000253101 4 14 -0.001000640 -0.000548284 0.000949652 5 1 0.000878498 -0.000293525 -0.000002610 6 1 0.000878504 0.000149009 0.000252888 7 35 -0.001181423 0.000091699 -0.000158800 8 35 -0.001034130 0.000299988 -0.000519571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283277 RMS 0.000667642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001611227 RMS 0.000749882 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= -1.80D-03 DEPred=-1.90D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8584D-01 Trust test= 9.45D-01 RLast= 1.62D-01 DXMaxT set to 4.86D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.05443 0.05443 0.05707 0.05850 Eigenvalues --- 0.10563 0.11682 0.13930 0.15635 0.16000 Eigenvalues --- 0.16000 0.16000 0.18253 0.18253 0.18253 Eigenvalues --- 0.18406 0.20453 0.22371 RFO step: Lambda=-1.27459479D-04 EMin= 2.40369062D-03 Quartic linear search produced a step of 0.01150. Iteration 1 RMS(Cart)= 0.01031519 RMS(Int)= 0.00004169 Iteration 2 RMS(Cart)= 0.00004107 RMS(Int)= 0.00001462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79794 -0.00015 0.00023 -0.00033 -0.00010 2.79784 R2 2.79794 -0.00015 0.00023 -0.00033 -0.00010 2.79784 R3 4.47331 -0.00083 0.00059 -0.00506 -0.00447 4.46884 R4 4.45318 -0.00101 0.00101 -0.00745 -0.00644 4.44674 R5 2.79794 -0.00015 0.00023 -0.00033 -0.00010 2.79784 R6 2.79794 -0.00015 0.00023 -0.00033 -0.00010 2.79784 R7 4.45318 -0.00101 0.00101 -0.00745 -0.00644 4.44674 A1 1.90511 0.00039 -0.00006 0.00812 0.00802 1.91312 A2 1.91940 0.00018 0.00010 0.00314 0.00322 1.92263 A3 1.88394 -0.00121 -0.00031 -0.01039 -0.01070 1.87324 A4 1.91940 0.00018 0.00010 0.00314 0.00322 1.92263 A5 1.88394 -0.00121 -0.00031 -0.01039 -0.01070 1.87324 A6 1.95099 0.00161 0.00046 0.00609 0.00655 1.95754 A7 1.91940 0.00018 0.00010 0.00314 0.00322 1.92263 A8 1.91940 0.00018 0.00010 0.00314 0.00322 1.92263 A9 1.95099 0.00161 0.00046 0.00609 0.00655 1.95754 A10 1.90511 0.00039 -0.00006 0.00812 0.00802 1.91312 A11 1.88394 -0.00121 -0.00031 -0.01039 -0.01070 1.87324 A12 1.88394 -0.00121 -0.00031 -0.01039 -0.01070 1.87324 D1 -2.09851 -0.00071 -0.00005 -0.01403 -0.01409 -2.11260 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.09234 -0.00035 -0.00002 -0.00701 -0.00705 2.08529 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09851 0.00071 0.00005 0.01403 0.01409 2.11260 D6 -2.09234 0.00035 0.00002 0.00701 0.00705 -2.08529 D7 2.09234 -0.00035 -0.00002 -0.00701 -0.00705 2.08529 D8 -2.09234 0.00035 0.00002 0.00701 0.00705 -2.08529 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.027727 0.001800 NO RMS Displacement 0.010314 0.001200 NO Predicted change in Energy=-6.410229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.812003 -0.382085 0.008723 2 1 0 -2.626894 0.539222 0.832844 3 1 0 -2.626920 -1.556434 -0.377082 4 14 0 -1.023720 0.732686 -1.922136 5 1 0 -1.498482 0.039375 -3.141132 6 1 0 -1.498456 2.135032 -1.931205 7 35 0 -0.053177 -1.163714 1.362507 8 35 0 1.326806 0.787825 -2.017690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.480551 0.000000 3 H 1.480551 2.419855 0.000000 4 Si 2.364809 3.193354 3.193354 0.000000 5 H 3.193354 4.161207 3.385254 1.480551 0.000000 6 H 3.193354 3.385254 4.161207 1.480551 2.419855 7 Br 2.353114 3.131222 3.131222 3.914992 4.880480 8 Br 3.914992 4.880480 4.880481 2.353114 3.131222 6 7 8 6 H 0.000000 7 Br 4.880480 0.000000 8 Br 3.131222 4.139878 0.000000 Stoichiometry Br2H4Si2 Framework group C1[X(Br2H4Si2)] 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 -1.182404 1.468789 0.000000 2 1 0 -1.692627 2.152732 1.209928 3 1 0 -1.692627 2.152732 -1.209927 4 14 0 1.182404 1.468789 0.000000 5 1 0 1.692627 2.152732 -1.209928 6 1 0 1.692627 2.152732 1.209927 7 35 0 -2.069939 -0.710529 0.000000 8 35 0 2.069939 -0.710529 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2672973 0.6546754 0.5140930 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 47.1489873100 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1416360. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -36.5390155207 A.U. after 11 cycles Convg = 0.1423D-09 -V/T = 3.6195 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. 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 -0.000349540 0.000366409 -0.000634626 2 1 0.000317474 -0.000008937 -0.000012983 3 1 0.000317474 0.000015707 0.000001239 4 14 -0.000732468 -0.000175124 0.000303337 5 1 0.000242660 -0.000090088 0.000184487 6 1 0.000242660 -0.000114732 0.000170258 7 35 -0.000069655 -0.000068068 0.000117900 8 35 0.000031395 0.000074832 -0.000129613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732468 RMS 0.000271515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000647242 RMS 0.000225741 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= -7.79D-05 DEPred=-6.41D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 3.76D-02 DXNew= 8.1708D-01 1.1276D-01 Trust test= 1.22D+00 RLast= 3.76D-02 DXMaxT set to 4.86D-01 ITU= 1 1 0 Eigenvalues --- 0.00240 0.04655 0.05413 0.05413 0.05790 Eigenvalues --- 0.10563 0.12209 0.13136 0.16000 0.16000 Eigenvalues --- 0.16000 0.16574 0.18086 0.18253 0.18253 Eigenvalues --- 0.18253 0.19087 0.22364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.48567037D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27975 -0.27975 Iteration 1 RMS(Cart)= 0.00369425 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79784 -0.00019 -0.00003 -0.00107 -0.00110 2.79674 R2 2.79784 -0.00019 -0.00003 -0.00107 -0.00110 2.79674 R3 4.46884 -0.00065 -0.00125 -0.00468 -0.00593 4.46291 R4 4.44674 0.00004 -0.00180 0.00287 0.00107 4.44781 R5 2.79784 -0.00019 -0.00003 -0.00107 -0.00110 2.79674 R6 2.79784 -0.00019 -0.00003 -0.00107 -0.00110 2.79674 R7 4.44674 0.00004 -0.00180 0.00287 0.00107 4.44781 A1 1.91312 0.00027 0.00224 0.00220 0.00443 1.91756 A2 1.92263 -0.00012 0.00090 -0.00099 -0.00009 1.92254 A3 1.87324 -0.00023 -0.00299 -0.00045 -0.00345 1.86979 A4 1.92263 -0.00012 0.00090 -0.00099 -0.00009 1.92254 A5 1.87324 -0.00023 -0.00299 -0.00045 -0.00345 1.86979 A6 1.95754 0.00043 0.00183 0.00077 0.00261 1.96015 A7 1.92263 -0.00012 0.00090 -0.00099 -0.00009 1.92254 A8 1.92263 -0.00012 0.00090 -0.00099 -0.00009 1.92254 A9 1.95754 0.00043 0.00183 0.00077 0.00261 1.96015 A10 1.91312 0.00027 0.00224 0.00220 0.00443 1.91756 A11 1.87324 -0.00023 -0.00299 -0.00045 -0.00345 1.86979 A12 1.87324 -0.00023 -0.00299 -0.00045 -0.00345 1.86979 D1 -2.11260 -0.00018 -0.00394 -0.00147 -0.00542 -2.11802 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08529 -0.00009 -0.00197 -0.00073 -0.00271 2.08258 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11260 0.00018 0.00394 0.00147 0.00542 2.11802 D6 -2.08529 0.00009 0.00197 0.00073 0.00271 -2.08258 D7 2.08529 -0.00009 -0.00197 -0.00073 -0.00271 2.08258 D8 -2.08529 0.00009 0.00197 0.00073 0.00271 -2.08258 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.003696 0.001200 NO Predicted change in Energy=-7.695131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.812717 -0.381126 0.007062 2 1 0 -2.624176 0.540973 0.832642 3 1 0 -2.624202 -1.557133 -0.378699 4 14 0 -1.025481 0.732165 -1.921233 5 1 0 -1.497028 0.036888 -3.139652 6 1 0 -1.497003 2.134994 -1.928311 7 35 0 -0.057553 -1.165234 1.365140 8 35 0 1.325314 0.790383 -2.022119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479971 0.000000 3 H 1.479971 2.422684 0.000000 4 Si 2.361668 3.190016 3.190016 0.000000 5 H 3.190016 4.159769 3.381461 1.479971 0.000000 6 H 3.190016 3.381461 4.159769 1.479971 2.422684 7 Br 2.353678 3.127659 3.127659 3.916280 4.879583 8 Br 3.916280 4.879583 4.879584 2.353678 3.127659 6 7 8 6 H 0.000000 7 Br 4.879584 0.000000 8 Br 3.127659 4.148528 0.000000 Stoichiometry Br2H4Si2 Framework group C1[X(Br2H4Si2)] 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 -1.180834 1.467692 0.000000 2 1 0 -1.690730 2.148111 1.211342 3 1 0 -1.690731 2.148111 -1.211342 4 14 0 1.180834 1.467692 0.000000 5 1 0 1.690731 2.148111 -1.211342 6 1 0 1.690731 2.148111 1.211342 7 35 0 -2.074264 -0.709826 0.000000 8 35 0 2.074264 -0.709826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2713537 0.6524700 0.5129536 Standard basis: LANL2DZ (5D, 7F) There are 40 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. 40 basis functions, 64 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 47.1460707552 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= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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=1416360. SCF Done: E(RB3LYP) = -36.5390238783 A.U. after 8 cycles Convg = 0.3619D-09 -V/T = 3.6191 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300 NPrTT= 840 LenC2= 301 LenP2D= 791. 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 -0.000025562 0.000028681 -0.000049676 2 1 0.000022656 0.000026346 -0.000027023 3 1 0.000022655 0.000010230 -0.000036330 4 14 -0.000055937 -0.000014272 0.000024724 5 1 -0.000005370 -0.000029403 0.000032316 6 1 -0.000005369 -0.000013285 0.000041620 7 35 0.000017836 -0.000012106 0.000020968 8 35 0.000029091 0.000003810 -0.000006599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055937 RMS 0.000026962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112751 RMS 0.000041671 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= -8.36D-06 DEPred=-7.70D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 8.1708D-01 4.5579D-02 Trust test= 1.09D+00 RLast= 1.52D-02 DXMaxT set to 4.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00240 0.04678 0.05406 0.05406 0.05779 Eigenvalues --- 0.10563 0.12042 0.12685 0.16000 0.16000 Eigenvalues --- 0.16000 0.16482 0.18014 0.18253 0.18253 Eigenvalues --- 0.18253 0.18705 0.22369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.30166128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20331 -0.25832 0.05501 Iteration 1 RMS(Cart)= 0.00076921 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79674 -0.00001 -0.00022 0.00014 -0.00007 2.79667 R2 2.79674 -0.00001 -0.00022 0.00014 -0.00007 2.79667 R3 4.46291 -0.00011 -0.00096 -0.00013 -0.00109 4.46182 R4 4.44781 0.00003 0.00057 -0.00027 0.00030 4.44810 R5 2.79674 -0.00001 -0.00022 0.00014 -0.00007 2.79667 R6 2.79674 -0.00001 -0.00022 0.00014 -0.00007 2.79667 R7 4.44781 0.00003 0.00057 -0.00027 0.00030 4.44810 A1 1.91756 0.00007 0.00046 0.00014 0.00060 1.91816 A2 1.92254 -0.00007 -0.00020 -0.00027 -0.00047 1.92207 A3 1.86979 0.00002 -0.00011 0.00012 0.00001 1.86980 A4 1.92254 -0.00007 -0.00020 -0.00027 -0.00047 1.92207 A5 1.86979 0.00002 -0.00011 0.00012 0.00001 1.86980 A6 1.96015 0.00004 0.00017 0.00019 0.00036 1.96050 A7 1.92254 -0.00007 -0.00020 -0.00027 -0.00047 1.92207 A8 1.92254 -0.00007 -0.00020 -0.00027 -0.00047 1.92207 A9 1.96015 0.00004 0.00017 0.00019 0.00036 1.96050 A10 1.91756 0.00007 0.00046 0.00014 0.00060 1.91816 A11 1.86979 0.00002 -0.00011 0.00012 0.00001 1.86980 A12 1.86979 0.00002 -0.00011 0.00012 0.00001 1.86980 D1 -2.11802 0.00001 -0.00033 0.00018 -0.00014 -2.11816 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 2.08258 0.00000 -0.00016 0.00009 -0.00007 2.08251 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.11802 -0.00001 0.00033 -0.00018 0.00014 2.11816 D6 -2.08258 0.00000 0.00016 -0.00009 0.00007 -2.08251 D7 2.08258 0.00000 -0.00016 0.00009 -0.00007 2.08251 D8 -2.08258 0.00000 0.00016 -0.00009 0.00007 -2.08251 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.769347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.48 -DE/DX = 0.0 ! ! R2 R(1,3) 1.48 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3617 -DE/DX = -0.0001 ! ! R4 R(1,7) 2.3537 -DE/DX = 0.0 ! ! R5 R(4,5) 1.48 -DE/DX = 0.0 ! ! R6 R(4,6) 1.48 -DE/DX = 0.0 ! ! R7 R(4,8) 2.3537 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8679 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 110.1532 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 107.1312 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.1532 -DE/DX = -0.0001 ! ! A5 A(3,1,7) 107.1312 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.3082 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.1532 -DE/DX = -0.0001 ! ! A8 A(1,4,6) 110.1532 -DE/DX = -0.0001 ! ! A9 A(1,4,8) 112.3082 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.8679 -DE/DX = 0.0001 ! ! A11 A(5,4,8) 107.1312 -DE/DX = 0.0 ! ! A12 A(6,4,8) 107.1312 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -121.3536 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 119.3232 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 121.3536 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -119.3232 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 119.3232 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -119.3232 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.812717 -0.381126 0.007062 2 1 0 -2.624176 0.540973 0.832642 3 1 0 -2.624202 -1.557133 -0.378699 4 14 0 -1.025481 0.732165 -1.921233 5 1 0 -1.497028 0.036888 -3.139652 6 1 0 -1.497003 2.134994 -1.928311 7 35 0 -0.057553 -1.165234 1.365140 8 35 0 1.325314 0.790383 -2.022119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.479971 0.000000 3 H 1.479971 2.422684 0.000000 4 Si 2.361668 3.190016 3.190016 0.000000 5 H 3.190016 4.159769 3.381461 1.479971 0.000000 6 H 3.190016 3.381461 4.159769 1.479971 2.422684 7 Br 2.353678 3.127659 3.127659 3.916280 4.879583 8 Br 3.916280 4.879583 4.879584 2.353678 3.127659 6 7 8 6 H 0.000000 7 Br 4.879584 0.000000 8 Br 3.127659 4.148528 0.000000 Stoichiometry Br2H4Si2 Framework group C1[X(Br2H4Si2)] 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 -1.180834 1.467692 0.000000 2 1 0 -1.690730 2.148111 1.211342 3 1 0 -1.690731 2.148111 -1.211342 4 14 0 1.180834 1.467692 0.000000 5 1 0 1.690731 2.148111 -1.211342 6 1 0 1.690731 2.148111 1.211342 7 35 0 -2.074264 -0.709826 0.000000 8 35 0 2.074264 -0.709826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2713537 0.6524700 0.5129536 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.77119 -0.76564 -0.59905 -0.53494 -0.42133 Alpha occ. eigenvalues -- -0.39256 -0.39183 -0.36460 -0.36431 -0.29794 Alpha occ. eigenvalues -- -0.29480 -0.29479 -0.29061 Alpha virt. eigenvalues -- -0.08354 -0.03670 0.00774 0.01374 0.05974 Alpha virt. eigenvalues -- 0.09838 0.13222 0.25797 0.26057 0.28034 Alpha virt. eigenvalues -- 0.28235 0.29554 0.32249 0.48406 0.51500 Alpha virt. eigenvalues -- 0.52896 0.54305 0.56947 0.61686 0.92815 Alpha virt. eigenvalues -- 0.97796 1.01488 1.06612 5.82720 10.47050 Alpha virt. eigenvalues -- 18.32985 18.83640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.600013 0.335900 0.335900 0.213648 -0.021891 -0.021891 2 H 0.335900 0.766682 -0.016401 -0.021891 0.000265 -0.000383 3 H 0.335900 -0.016401 0.766682 -0.021891 -0.000383 0.000265 4 Si 0.213648 -0.021891 -0.021891 2.600013 0.335900 0.335900 5 H -0.021891 0.000265 -0.000383 0.335900 0.766682 -0.016401 6 H -0.021891 -0.000383 0.000265 0.335900 -0.016401 0.766682 7 Br 0.288799 -0.024427 -0.024427 -0.041981 0.000272 0.000272 8 Br -0.041981 0.000272 0.000272 0.288799 -0.024427 -0.024427 7 8 1 Si 0.288799 -0.041981 2 H -0.024427 0.000272 3 H -0.024427 0.000272 4 Si -0.041981 0.288799 5 H 0.000272 -0.024427 6 H 0.000272 -0.024427 7 Br 7.031750 0.001213 8 Br 0.001213 7.031750 Mulliken atomic charges: 1 1 Si 0.311503 2 H -0.040016 3 H -0.040016 4 Si 0.311503 5 H -0.040016 6 H -0.040016 7 Br -0.231471 8 Br -0.231471 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.231471 4 Si 0.231471 7 Br -0.231471 8 Br -0.231471 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.8833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.9489 Z= 0.0000 Tot= 3.9489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5467 YY= -52.8492 ZZ= -57.7941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4833 YY= 5.2141 ZZ= 0.2692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -50.2278 ZZZ= 0.0000 XYY= 0.0000 XXY= -12.5734 XXZ= 0.0000 XZZ= 0.0000 YZZ= -18.6063 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.5001 YYYY= -532.8305 ZZZZ= -122.2966 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -273.1906 XXZZ= -216.1849 YYZZ= -117.2335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.714607075517D+01 E-N=-1.645867828059D+02 KE= 1.395099097117D+01 1\1\GINC-CHWS-127\FOpt\RB3LYP\LANL2DZ\Br2H4Si2\CONDOR_JOB\28-Oct-2010\ 0\\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\e clipsed_Si2H4Br2\\0,1\Si,-1.8127169923,-0.3811261841,0.0070621507\H,-2 .6241757731,0.5409726028,0.8326416336\H,-2.6242019466,-1.5571334956,-0 .3786994103\Si,-1.0254806659,0.7321645286,-1.9212325118\H,-1.497028461 7,0.036887565,-3.1396518254\H,-1.4970029544,2.1349936852,-1.9283108064 \Br,-0.0575526607,-1.1652338597,1.3651397062\Br,1.3253136146,0.7903829 888,-2.0221194388\\Version=EM64L-G09RevB.01\State=1-A\HF=-36.5390239\R MSD=3.619e-10\RMSF=2.696e-05\Dipole=-1.4647524,0.2589524,-0.448488\Qua drupole=2.9928137,-0.6480903,-2.3447234,-1.2497778,2.1646206,1.469273\ PG=C01 [X(Br2H4Si2)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 1 minutes 11.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 28 23:09:20 2010.