Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105672/Gau-19061.inp" -scrdir="/home/scan-user-1/run/105672/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19062. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8790870.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- AlClBr_opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0.50554 Cl 0. 1.8767 1.5195 Cl 0. -1.8767 1.5195 Br 0. 0. -1.66386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1331 estimate D2E/DX2 ! ! R2 R(1,3) 2.1331 estimate D2E/DX2 ! ! R3 R(1,4) 2.1694 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.2365 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.3818 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.3818 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.505545 2 17 0 0.000000 1.876700 1.519501 3 17 0 0.000000 -1.876700 1.519501 4 35 0 0.000000 0.000000 -1.663860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.133099 0.000000 3 Cl 2.133099 3.753400 0.000000 4 Br 2.169405 3.695374 3.695374 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.505545 2 17 0 0.000000 1.876700 -1.519501 3 17 0 0.000000 -1.876700 -1.519501 4 35 0 0.000000 0.000000 1.663860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0517108 1.3088828 0.7990996 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 206.6749237689 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1320. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.76D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.18584715 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53690-101.53689 -56.14822 -9.47006 -9.47004 Alpha occ. eigenvalues -- -7.22982 -7.22980 -7.22533 -7.22531 -7.22454 Alpha occ. eigenvalues -- -7.22454 -4.23928 -2.79470 -2.79135 -2.78994 Alpha occ. eigenvalues -- -0.83739 -0.82693 -0.79459 -0.46599 -0.40387 Alpha occ. eigenvalues -- -0.39501 -0.36531 -0.34886 -0.34801 -0.34619 Alpha occ. eigenvalues -- -0.33520 -0.32141 Alpha virt. eigenvalues -- -0.07068 -0.05904 0.04844 0.05309 0.08860 Alpha virt. eigenvalues -- 0.14386 0.16823 0.17080 0.33977 0.34065 Alpha virt. eigenvalues -- 0.36165 0.36385 0.38495 0.45666 0.46074 Alpha virt. eigenvalues -- 0.46770 0.48533 0.53328 0.54944 0.55680 Alpha virt. eigenvalues -- 0.59981 0.60310 0.65332 0.65356 0.85237 Alpha virt. eigenvalues -- 0.85358 0.85401 0.85956 0.89913 0.90406 Alpha virt. eigenvalues -- 0.94378 0.97992 1.18736 1.24128 19.14162 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.266291 0.372399 0.372399 0.454108 2 Cl 0.372399 16.885729 -0.014675 -0.022809 3 Cl 0.372399 -0.014675 16.885729 -0.022809 4 Br 0.454108 -0.022809 -0.022809 6.685026 Mulliken charges: 1 1 Al 0.534804 2 Cl -0.220645 3 Cl -0.220645 4 Br -0.093515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.534804 2 Cl -0.220645 3 Cl -0.220645 4 Br -0.093515 Electronic spatial extent (au): = 910.5751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5332 YY= -57.5973 ZZ= -56.3486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9598 YY= -3.1043 ZZ= -1.8556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.4398 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8267 XZZ= 0.0000 YZZ= 0.0000 YYZ= 24.2681 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0409 YYYY= -605.8461 ZZZZ= -687.0979 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.6507 XXZZ= -126.4463 YYZZ= -220.6895 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.066749237689D+02 E-N=-3.206145341547D+03 KE= 1.164898372860D+03 Symmetry A1 KE= 6.169077095411D+02 Symmetry A2 KE= 4.561339858351D+01 Symmetry B1 KE= 6.622392435998D+01 Symmetry B2 KE= 4.361533403755D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1320. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.039844144 2 17 0.000000000 -0.012749465 -0.003812687 3 17 0.000000000 0.012749465 -0.003812687 4 35 0.000000000 0.000000000 -0.032218771 ------------------------------------------------------------------- Cartesian Forces: Max 0.039844144 RMS 0.015758003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032218771 RMS 0.014426635 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22925 R2 0.00000 0.22925 R3 0.00000 0.00000 0.14712 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03291 ITU= 0 Eigenvalues --- 0.03291 0.14712 0.22925 0.22925 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.41005261D-03 EMin= 3.29096901D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08163028 RMS(Int)= 0.00272106 Iteration 2 RMS(Cart)= 0.00217126 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03097 -0.01303 0.00000 -0.05482 -0.05482 3.97615 R2 4.03097 -0.01303 0.00000 -0.05482 -0.05482 3.97615 R3 4.09958 0.03222 0.00000 0.20716 0.20716 4.30674 A1 2.15088 -0.00727 0.00000 -0.02814 -0.02814 2.12274 A2 2.06615 0.00364 0.00000 0.01407 0.01407 2.08022 A3 2.06615 0.00364 0.00000 0.01407 0.01407 2.08022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032219 0.000015 NO RMS Force 0.014427 0.000010 NO Maximum Displacement 0.166857 0.000060 NO RMS Displacement 0.083474 0.000040 NO Predicted change in Energy=-4.415759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.526873 2 17 0 0.000000 1.836920 1.552985 3 17 0 0.000000 -1.836920 1.552985 4 35 0 0.000000 0.000000 -1.752157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.104087 0.000000 3 Cl 2.104087 3.673840 0.000000 4 Br 2.279029 3.781301 3.781301 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.547295 2 17 0 0.000000 1.836920 -1.573408 3 17 0 0.000000 -1.836920 -1.573408 4 35 0 0.000000 0.000000 1.731734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1415352 1.2116808 0.7738413 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 207.2269563513 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1320. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.78D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.18990405 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1320. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000995087 2 17 0.000000000 -0.005123740 -0.001698412 3 17 0.000000000 0.005123740 -0.001698412 4 35 0.000000000 0.000000000 0.002401737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123740 RMS 0.002327967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005301427 RMS 0.003226181 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.06D-03 DEPred=-4.42D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7159D-01 Trust test= 9.19D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21675 R2 -0.01250 0.21675 R3 0.01537 0.01537 0.17679 A1 -0.00676 -0.00676 0.00754 0.24636 A2 0.00338 0.00338 -0.00377 0.00182 0.24909 A3 0.00338 0.00338 -0.00377 0.00182 -0.00091 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24909 D1 0.00000 0.03291 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03291 0.16249 0.21521 0.22925 0.24787 Eigenvalues --- 0.25000 RFO step: Lambda=-3.39645218D-04 EMin= 3.29096901D-02 Quartic linear search produced a step of 0.02930. Iteration 1 RMS(Cart)= 0.01881527 RMS(Int)= 0.00005548 Iteration 2 RMS(Cart)= 0.00006756 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97615 -0.00530 -0.00161 -0.02461 -0.02622 3.94993 R2 3.97615 -0.00530 -0.00161 -0.02461 -0.02622 3.94993 R3 4.30674 -0.00240 0.00607 -0.01327 -0.00720 4.29954 A1 2.12274 -0.00269 -0.00082 -0.01150 -0.01232 2.11042 A2 2.08022 0.00135 0.00041 0.00575 0.00616 2.08638 A3 2.08022 0.00135 0.00041 0.00575 0.00616 2.08638 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005301 0.000015 NO RMS Force 0.003226 0.000010 NO Maximum Displacement 0.034823 0.000060 NO RMS Displacement 0.018802 0.000040 NO Predicted change in Energy=-1.719765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.523690 2 17 0 0.000000 1.818493 1.554262 3 17 0 0.000000 -1.818493 1.554262 4 35 0 0.000000 0.000000 -1.751528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.090214 0.000000 3 Cl 2.090214 3.636986 0.000000 4 Br 2.275219 3.772952 3.772952 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.543820 2 17 0 0.000000 1.818493 -1.574391 3 17 0 0.000000 -1.818493 -1.574391 4 35 0 0.000000 0.000000 1.731399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1851571 1.2116146 0.7794366 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.4956973827 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.71D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.19011236 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.001692976 2 17 0.000000000 -0.000806912 0.000184148 3 17 0.000000000 0.000806912 0.000184148 4 35 0.000000000 0.000000000 0.001324680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692976 RMS 0.000706575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469517 RMS 0.000905632 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-1.72D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2202D-01 Trust test= 1.21D+00 RLast= 4.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21437 R2 -0.01488 0.21437 R3 -0.00255 -0.00255 0.17166 A1 -0.02819 -0.02819 -0.00137 0.23002 A2 0.01410 0.01410 0.00068 0.00999 0.24501 A3 0.01410 0.01410 0.00068 0.00999 -0.00499 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24501 D1 0.00000 0.03291 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03291 0.15871 0.17280 0.22925 0.25000 Eigenvalues --- 0.25967 RFO step: Lambda=-1.67955401D-05 EMin= 3.29096901D-02 Quartic linear search produced a step of 0.23965. Iteration 1 RMS(Cart)= 0.00711493 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94993 -0.00061 -0.00628 0.00166 -0.00462 3.94531 R2 3.94993 -0.00061 -0.00628 0.00166 -0.00462 3.94531 R3 4.29954 -0.00132 -0.00173 -0.00616 -0.00788 4.29166 A1 2.11042 -0.00147 -0.00295 -0.00487 -0.00783 2.10259 A2 2.08638 0.00073 0.00148 0.00244 0.00391 2.09030 A3 2.08638 0.00073 0.00148 0.00244 0.00391 2.09030 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001470 0.000015 NO RMS Force 0.000906 0.000010 NO Maximum Displacement 0.011659 0.000060 NO RMS Displacement 0.007119 0.000040 NO Predicted change in Energy=-1.701297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.519701 2 17 0 0.000000 1.812323 1.556166 3 17 0 0.000000 -1.812323 1.556166 4 35 0 0.000000 0.000000 -1.751346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087768 0.000000 3 Cl 2.087768 3.624646 0.000000 4 Br 2.271047 3.771492 3.771492 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539596 2 17 0 0.000000 1.812323 -1.576061 3 17 0 0.000000 -1.812323 -1.576061 4 35 0 0.000000 0.000000 1.731451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2000606 1.2108643 0.7810124 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8217561678 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.68D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013346 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.001142662 2 17 0.000000000 0.000126127 0.000423314 3 17 0.000000000 -0.000126127 0.000423314 4 35 0.000000000 0.000000000 0.000296034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142662 RMS 0.000385521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801818 RMS 0.000423648 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-05 DEPred=-1.70D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 8.4853D-01 4.2080D-02 Trust test= 1.24D+00 RLast= 1.40D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24643 R2 0.01718 0.24643 R3 0.01483 0.01483 0.16102 A1 -0.03447 -0.03447 -0.03219 0.18897 A2 0.01723 0.01723 0.01609 0.03051 0.23474 A3 0.01723 0.01723 0.01609 0.03051 -0.01526 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23474 D1 0.00000 0.03291 ITU= 1 1 1 0 Eigenvalues --- 0.03291 0.11322 0.17000 0.22925 0.25000 Eigenvalues --- 0.29987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.10127271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35804 -0.35804 Iteration 1 RMS(Cart)= 0.00425529 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.94D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94531 0.00032 -0.00166 0.00196 0.00031 3.94561 R2 3.94531 0.00032 -0.00166 0.00196 0.00031 3.94561 R3 4.29166 -0.00030 -0.00282 -0.00077 -0.00359 4.28807 A1 2.10259 -0.00080 -0.00280 -0.00285 -0.00566 2.09694 A2 2.09030 0.00040 0.00140 0.00143 0.00283 2.09313 A3 2.09030 0.00040 0.00140 0.00143 0.00283 2.09313 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000802 0.000015 NO RMS Force 0.000424 0.000010 NO Maximum Displacement 0.005813 0.000060 NO RMS Displacement 0.004259 0.000040 NO Predicted change in Energy=-4.030773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.516625 2 17 0 0.000000 1.809524 1.558292 3 17 0 0.000000 -1.809524 1.558292 4 35 0 0.000000 0.000000 -1.752522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087929 0.000000 3 Cl 2.087929 3.619048 0.000000 4 Br 2.269147 3.773045 3.773045 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.536628 2 17 0 0.000000 1.809524 -1.578295 3 17 0 0.000000 -1.809524 -1.578295 4 35 0 0.000000 0.000000 1.732519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2068715 1.2088439 0.7810262 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8823590535 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013876 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1328. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000411880 2 17 0.000000000 0.000216939 0.000269595 3 17 0.000000000 -0.000216939 0.000269595 4 35 0.000000000 0.000000000 -0.000127309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411880 RMS 0.000188268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329896 RMS 0.000235276 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.30D-06 DEPred=-4.03D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 8.4853D-01 2.3445D-02 Trust test= 1.32D+00 RLast= 7.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23185 R2 0.00260 0.23185 R3 0.02941 0.02941 0.18908 A1 -0.00368 -0.00368 -0.02801 0.15054 A2 0.00184 0.00184 0.01400 0.04973 0.22513 A3 0.00184 0.00184 0.01400 0.04973 -0.02487 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22513 D1 0.00000 0.03291 ITU= 1 1 1 1 0 Eigenvalues --- 0.03291 0.08862 0.17315 0.22925 0.25000 Eigenvalues --- 0.26256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.40005232D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05148 -1.42323 0.37175 Iteration 1 RMS(Cart)= 0.00288861 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.97D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94561 0.00032 0.00204 -0.00022 0.00182 3.94743 R2 3.94561 0.00032 0.00204 -0.00022 0.00182 3.94743 R3 4.28807 0.00013 -0.00084 0.00095 0.00010 4.28817 A1 2.09694 -0.00033 -0.00304 -0.00057 -0.00360 2.09333 A2 2.09313 0.00016 0.00152 0.00028 0.00180 2.09493 A3 2.09313 0.00016 0.00152 0.00028 0.00180 2.09493 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000330 0.000015 NO RMS Force 0.000235 0.000010 NO Maximum Displacement 0.003612 0.000060 NO RMS Displacement 0.002891 0.000040 NO Predicted change in Energy=-1.112021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.514768 2 17 0 0.000000 1.808478 1.560176 3 17 0 0.000000 -1.808478 1.560176 4 35 0 0.000000 0.000000 -1.754434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088892 0.000000 3 Cl 2.088892 3.616956 0.000000 4 Br 2.269201 3.775874 3.775874 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535100 2 17 0 0.000000 1.808478 -1.580508 3 17 0 0.000000 -1.808478 -1.580508 4 35 0 0.000000 0.000000 1.734102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2094258 1.2063161 0.7802890 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8296474239 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19014035 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000015847 2 17 0.000000000 0.000010557 0.000016372 3 17 0.000000000 -0.000010557 0.000016372 4 35 0.000000000 0.000000000 -0.000048591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048591 RMS 0.000016761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048591 RMS 0.000023247 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.11D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-03 DXNew= 8.4853D-01 1.5330D-02 Trust test= 1.42D+00 RLast= 5.11D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20799 R2 -0.02126 0.20799 R3 0.00074 0.00074 0.16690 A1 0.00641 0.00641 -0.01088 0.14414 A2 -0.00321 -0.00321 0.00544 0.05293 0.22354 A3 -0.00321 -0.00321 0.00544 0.05293 -0.02646 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22354 D1 0.00000 0.03291 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.03291 0.08769 0.16915 0.18802 0.22925 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.29093 -0.54000 0.32659 -0.07753 Iteration 1 RMS(Cart)= 0.00026496 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.93D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94743 0.00002 0.00009 0.00000 0.00009 3.94753 R2 3.94743 0.00002 0.00009 0.00000 0.00009 3.94753 R3 4.28817 0.00005 0.00031 0.00000 0.00031 4.28848 A1 2.09333 -0.00002 -0.00025 0.00000 -0.00025 2.09309 A2 2.09493 0.00001 0.00012 0.00000 0.00012 2.09505 A3 2.09493 0.00001 0.00012 0.00000 0.00012 2.09505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.000469 0.000060 NO RMS Displacement 0.000265 0.000040 NO Predicted change in Energy=-1.228217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.514685 2 17 0 0.000000 1.808393 1.560341 3 17 0 0.000000 -1.808393 1.560341 4 35 0 0.000000 0.000000 -1.754682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088942 0.000000 3 Cl 2.088942 3.616785 0.000000 4 Br 2.269367 3.776197 3.776197 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535068 2 17 0 0.000000 1.808393 -1.580724 3 17 0 0.000000 -1.808393 -1.580724 4 35 0 0.000000 0.000000 1.734299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2096341 1.2060261 0.7801937 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8245508490 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19014036 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000823 2 17 0.000000000 0.000000369 0.000000018 3 17 0.000000000 -0.000000369 0.000000018 4 35 0.000000000 0.000000000 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000860 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000860 RMS 0.000000423 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.36D-08 DEPred=-1.23D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.55D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21068 R2 -0.01857 0.21068 R3 0.00036 0.00036 0.14255 A1 0.00367 0.00367 -0.00821 0.14280 A2 -0.00183 -0.00183 0.00410 0.05360 0.22320 A3 -0.00183 -0.00183 0.00410 0.05360 -0.02680 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22320 D1 0.00000 0.03291 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.03291 0.08698 0.14437 0.19249 0.22925 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.44071 1.85920 -0.77640 0.46954 -0.11164 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94753 0.00000 0.00000 0.00000 0.00000 3.94753 R2 3.94753 0.00000 0.00000 0.00000 0.00000 3.94753 R3 4.28848 0.00000 0.00000 0.00000 0.00000 4.28848 A1 2.09309 0.00000 0.00000 0.00000 0.00000 2.09308 A2 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A3 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-5.488972D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2694 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9249 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0375 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0375 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.514685 2 17 0 0.000000 1.808393 1.560341 3 17 0 0.000000 -1.808393 1.560341 4 35 0 0.000000 0.000000 -1.754682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088942 0.000000 3 Cl 2.088942 3.616785 0.000000 4 Br 2.269367 3.776197 3.776197 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.535068 2 17 0 0.000000 1.808393 -1.580724 3 17 0 0.000000 -1.808393 -1.580724 4 35 0 0.000000 0.000000 1.734299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2096341 1.2060261 0.7801937 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53979-101.53979 -56.14796 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23334 -7.23331 -7.22903 -7.22901 -7.22819 Alpha occ. eigenvalues -- -7.22818 -4.23872 -2.79425 -2.79029 -2.78981 Alpha occ. eigenvalues -- -0.84470 -0.83298 -0.78131 -0.46806 -0.40760 Alpha occ. eigenvalues -- -0.39278 -0.36951 -0.35308 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31724 Alpha virt. eigenvalues -- -0.07140 -0.05946 0.04785 0.05082 0.08902 Alpha virt. eigenvalues -- 0.14391 0.16488 0.17415 0.33291 0.33742 Alpha virt. eigenvalues -- 0.36287 0.37754 0.37986 0.45471 0.45956 Alpha virt. eigenvalues -- 0.46148 0.48500 0.53256 0.55048 0.56070 Alpha virt. eigenvalues -- 0.59617 0.61717 0.62001 0.65778 0.84727 Alpha virt. eigenvalues -- 0.84886 0.84919 0.85561 0.89727 0.91328 Alpha virt. eigenvalues -- 0.95090 0.99827 1.19922 1.27335 19.06132 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271493 0.385497 0.385497 0.419418 2 Cl 0.385497 16.844376 -0.019464 -0.019445 3 Cl 0.385497 -0.019464 16.844376 -0.019445 4 Br 0.419418 -0.019445 -0.019445 6.775639 Mulliken charges: 1 1 Al 0.538094 2 Cl -0.190964 3 Cl -0.190964 4 Br -0.156167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538094 2 Cl -0.190964 3 Cl -0.190964 4 Br -0.156167 Electronic spatial extent (au): = 910.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1132 Tot= 0.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5841 YY= -56.7531 ZZ= -56.8322 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8057 YY= -2.3633 ZZ= -2.4424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1486 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8970 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3176 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2420 YYYY= -564.2327 ZZZZ= -739.4375 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6399 XXZZ= -135.5362 YYZZ= -220.8839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088245508490D+02 E-N=-3.210410107956D+03 KE= 1.164927852743D+03 Symmetry A1 KE= 6.168580591711D+02 Symmetry A2 KE= 4.563133019462D+01 Symmetry B1 KE= 6.619386620694D+01 Symmetry B2 KE= 4.362445971701D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\10-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read\\AlClBr_opt\\0,1\Al,0.,0.,0.5146853084\Cl,0.,1.80839 26174,1.5603411715\Cl,0.,-1.8083926174,1.5603411715\Br,0.,0.,-1.754681 7914\\Version=ES64L-G09RevD.01\State=1-A1\HF=-1176.1901404\RMSD=4.504e -09\RMSF=3.753e-07\Dipole=0.,0.,0.0445491\Quadrupole=3.5729415,-1.7570 558,-1.8158857,0.,0.,0.\PG=C02V [C2(Al1Br1),SGV(Cl2)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 59.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 12:19:36 2015.