Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046951/Gau-24349.inp" -scrdir="/home/scan-user-1/run/10046951/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24350. 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 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661659.cx1/rwf --------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read --------------------------------------------- 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=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ trans optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.45269 0.64665 0.34944 Cl 0.06672 0.24863 1.9465 Cl -0.06322 1.84079 -0.93936 Cl -3.31985 1.69266 1.01061 Br -2.1119 -1.37725 -0.73748 Br 3.55874 1.25603 0.46 Cl 1.4983 -1.50841 -0.9724 Al 1.33766 0.44478 0.11243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.24 estimate D2E/DX2 ! ! R4 R(1,5) 2.39 estimate D2E/DX2 ! ! R5 R(2,8) 2.24 estimate D2E/DX2 ! ! R6 R(3,8) 2.24 estimate D2E/DX2 ! ! R7 R(6,8) 2.39 estimate D2E/DX2 ! ! R8 R(7,8) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.8294 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.9722 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1536 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.9722 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.1536 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.4432 estimate D2E/DX2 ! ! A7 A(1,2,8) 77.6157 estimate D2E/DX2 ! ! A8 A(1,3,8) 77.6157 estimate D2E/DX2 ! ! A9 A(2,8,3) 94.8294 estimate D2E/DX2 ! ! A10 A(2,8,6) 115.9722 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.1536 estimate D2E/DX2 ! ! A12 A(3,8,6) 115.9722 estimate D2E/DX2 ! ! A13 A(3,8,7) 111.1536 estimate D2E/DX2 ! ! A14 A(6,8,7) 107.4432 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -28.9476 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -150.9548 estimate D2E/DX2 ! ! D3 D(5,1,2,8) 85.951 estimate D2E/DX2 ! ! D4 D(2,1,3,8) 28.9476 estimate D2E/DX2 ! ! D5 D(4,1,3,8) 150.9548 estimate D2E/DX2 ! ! D6 D(5,1,3,8) -85.951 estimate D2E/DX2 ! ! D7 D(1,2,8,3) 28.9476 estimate D2E/DX2 ! ! D8 D(1,2,8,6) 150.9548 estimate D2E/DX2 ! ! D9 D(1,2,8,7) -85.951 estimate D2E/DX2 ! ! D10 D(1,3,8,2) -28.9476 estimate D2E/DX2 ! ! D11 D(1,3,8,6) -150.9548 estimate D2E/DX2 ! ! D12 D(1,3,8,7) 85.951 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.452686 0.646647 0.349442 2 17 0 0.066716 0.248630 1.946502 3 17 0 -0.063222 1.840791 -0.939361 4 17 0 -3.319853 1.692661 1.010609 5 35 0 -2.111901 -1.377245 -0.737479 6 35 0 3.558739 1.256026 0.460000 7 17 0 1.498299 -1.508411 -0.972396 8 13 0 1.337664 0.444778 0.112431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.298494 0.000000 4 Cl 2.240000 3.798680 3.798680 0.000000 5 Br 2.390000 3.820156 3.820156 3.733535 0.000000 6 Br 5.049549 3.926673 3.926673 6.914394 6.365864 7 Cl 3.885851 3.695482 3.695482 6.115044 3.620212 8 Al 2.807664 2.240000 2.240000 4.904733 3.992695 6 7 8 6 Br 0.000000 7 Cl 3.733535 0.000000 8 Al 2.390000 2.240000 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.505669 -1.543469 0.000000 2 17 0 -0.861235 -0.069984 1.649247 3 17 0 -0.861235 -0.069984 -1.649247 4 17 0 -1.825606 -3.353266 0.000000 5 35 0 1.758682 -2.308200 0.000000 6 35 0 -0.861235 3.493546 0.000000 7 17 0 2.153021 1.290470 0.000000 8 13 0 -0.086233 1.232689 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6374883 0.2330703 0.1958334 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 17 No pseudopotential on this center. 5 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 6 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 7 17 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9507400513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.37616722 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.62481-101.62479-101.53288-101.52402 -56.18392 Alpha occ. eigenvalues -- -56.18353 -9.56092 -9.56088 -9.46430 -9.45562 Alpha occ. eigenvalues -- -7.31891 -7.31890 -7.31807 -7.31806 -7.31432 Alpha occ. eigenvalues -- -7.31430 -7.22455 -7.21930 -7.21896 -7.21595 Alpha occ. eigenvalues -- -7.21061 -7.21015 -4.26971 -4.26937 -2.82368 Alpha occ. eigenvalues -- -2.82335 -2.82308 -2.82248 -2.82107 -2.82092 Alpha occ. eigenvalues -- -0.94711 -0.92416 -0.81918 -0.81228 -0.76923 Alpha occ. eigenvalues -- -0.76119 -0.55364 -0.52327 -0.48497 -0.46340 Alpha occ. eigenvalues -- -0.45870 -0.42587 -0.41760 -0.40334 -0.37010 Alpha occ. eigenvalues -- -0.36657 -0.34490 -0.34239 -0.33401 -0.33349 Alpha occ. eigenvalues -- -0.31676 -0.31208 -0.30859 -0.29321 Alpha virt. eigenvalues -- -0.09071 -0.07592 -0.04889 -0.03048 0.00532 Alpha virt. eigenvalues -- 0.00807 0.01558 0.04602 0.08037 0.10149 Alpha virt. eigenvalues -- 0.12446 0.14037 0.15165 0.15302 0.16699 Alpha virt. eigenvalues -- 0.20296 0.28668 0.28993 0.31476 0.33220 Alpha virt. eigenvalues -- 0.33420 0.34373 0.37502 0.37779 0.39170 Alpha virt. eigenvalues -- 0.41907 0.43355 0.44836 0.45653 0.47157 Alpha virt. eigenvalues -- 0.48653 0.50078 0.51332 0.52891 0.53328 Alpha virt. eigenvalues -- 0.54193 0.55031 0.56252 0.56261 0.60481 Alpha virt. eigenvalues -- 0.60975 0.61395 0.62614 0.62714 0.65555 Alpha virt. eigenvalues -- 0.67820 0.69037 0.74882 0.77099 0.78832 Alpha virt. eigenvalues -- 0.80705 0.82481 0.83547 0.85681 0.86366 Alpha virt. eigenvalues -- 0.87253 0.87414 0.88635 0.92734 0.92767 Alpha virt. eigenvalues -- 0.93659 0.95301 1.02005 1.06416 1.12995 Alpha virt. eigenvalues -- 1.13542 1.18323 1.19033 19.25478 19.33914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.407265 0.199213 0.199213 0.373835 0.421425 -0.008267 2 Cl 0.199213 16.743654 -0.037774 -0.011563 -0.015941 -0.012949 3 Cl 0.199213 -0.037774 16.743654 -0.011563 -0.015941 -0.012949 4 Cl 0.373835 -0.011563 -0.011563 16.940291 -0.025808 0.000000 5 Br 0.421425 -0.015941 -0.015941 -0.025808 6.847381 -0.000003 6 Br -0.008267 -0.012949 -0.012949 0.000000 -0.000003 6.831746 7 Cl -0.006017 -0.014050 -0.014050 -0.000004 -0.016428 -0.024965 8 Al -0.067588 0.196857 0.196857 -0.005963 -0.008568 0.421010 7 8 1 Al -0.006017 -0.067588 2 Cl -0.014050 0.196857 3 Cl -0.014050 0.196857 4 Cl -0.000004 -0.005963 5 Br -0.016428 -0.008568 6 Br -0.024965 0.421010 7 Cl 16.954457 0.373917 8 Al 0.373917 11.387686 Mulliken charges: 1 1 Al 0.480923 2 Cl -0.047446 3 Cl -0.047446 4 Cl -0.259224 5 Br -0.186117 6 Br -0.193623 7 Cl -0.252860 8 Al 0.505793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.480923 2 Cl -0.047446 3 Cl -0.047446 4 Cl -0.259224 5 Br -0.186117 6 Br -0.193623 7 Cl -0.252860 8 Al 0.505793 Electronic spatial extent (au): = 2669.1825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8364 Y= 0.4669 Z= 0.0000 Tot= 2.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9162 YY= -126.1663 ZZ= -100.6520 XY= -1.4892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3380 YY= -12.5881 ZZ= 12.9261 XY= -1.4892 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2932 YYY= 50.1426 ZZZ= 0.0000 XYY= 20.6799 XXY= 18.0606 XXZ= 0.0000 XZZ= 5.4859 YZZ= 13.1039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1240.1010 YYYY= -3241.6396 ZZZZ= -510.9769 XXXY= -65.0429 XXXZ= 0.0000 YYYX= -63.2840 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -759.3367 XXZZ= -295.0976 YYZZ= -594.7935 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.1776 N-N= 8.249507400513D+02 E-N=-7.232118587129D+03 KE= 2.329647495010D+03 Symmetry A' KE= 1.735574377848D+03 Symmetry A" KE= 5.940731171625D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. 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 -0.071193454 -0.009937109 -0.002276879 2 17 0.000089632 0.000992925 0.003268440 3 17 -0.000098180 0.003294233 -0.000902785 4 17 0.033275371 -0.009886754 -0.006952868 5 35 0.005740884 0.018865552 0.010149833 6 35 -0.024184763 -0.002068286 -0.000052161 7 17 -0.003038532 0.029793073 0.016573958 8 13 0.059409042 -0.031053635 -0.019807539 ------------------------------------------------------------------- Cartesian Forces: Max 0.071193454 RMS 0.023794133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034403984 RMS 0.014573039 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01513 0.08159 0.08882 0.08882 0.13677 Eigenvalues --- 0.14256 0.14855 0.15389 0.15562 0.15689 Eigenvalues --- 0.16174 0.17088 0.17088 0.17088 0.17883 Eigenvalues --- 0.17922 0.18815 0.25000 RFO step: Lambda=-4.17422582D-02 EMin= 1.51333680D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.14591820 RMS(Int)= 0.00685403 Iteration 2 RMS(Cart)= 0.00816718 RMS(Int)= 0.00045385 Iteration 3 RMS(Cart)= 0.00002635 RMS(Int)= 0.00045362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045362 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 0.01126 0.00000 0.03910 0.03914 4.27212 R2 4.23299 0.01126 0.00000 0.03910 0.03914 4.27212 R3 4.23299 -0.03440 0.00000 -0.11831 -0.11831 4.11467 R4 4.51645 -0.02218 0.00000 -0.12422 -0.12422 4.39223 R5 4.23299 0.01133 0.00000 0.03857 0.03853 4.27152 R6 4.23299 0.01133 0.00000 0.03857 0.03853 4.27152 R7 4.51645 -0.02319 0.00000 -0.12985 -0.12985 4.38659 R8 4.23299 -0.03422 0.00000 -0.11767 -0.11767 4.11532 A1 1.65509 -0.02219 0.00000 -0.05014 -0.05121 1.60387 A2 2.02410 0.00082 0.00000 -0.01362 -0.01441 2.00968 A3 1.94000 0.00576 0.00000 0.01735 0.01745 1.95744 A4 2.02410 0.00082 0.00000 -0.01362 -0.01441 2.00968 A5 1.94000 0.00576 0.00000 0.01735 0.01745 1.95744 A6 1.87524 0.00704 0.00000 0.03583 0.03567 1.91091 A7 1.35465 0.02363 0.00000 0.08366 0.08298 1.43763 A8 1.35465 0.02363 0.00000 0.08366 0.08298 1.43763 A9 1.65509 -0.02223 0.00000 -0.04986 -0.05092 1.60416 A10 2.02410 0.00166 0.00000 -0.00860 -0.00907 2.01503 A11 1.94000 0.00465 0.00000 0.01127 0.01118 1.95118 A12 2.02410 0.00166 0.00000 -0.00860 -0.00907 2.01503 A13 1.94000 0.00465 0.00000 0.01127 0.01118 1.95118 A14 1.87524 0.00741 0.00000 0.03676 0.03655 1.91179 D1 -0.50523 0.00344 0.00000 0.06417 0.06477 -0.44047 D2 -2.63466 0.01606 0.00000 0.11725 0.11679 -2.51786 D3 1.50013 0.00105 0.00000 0.06474 0.06457 1.56470 D4 0.50523 -0.00344 0.00000 -0.06417 -0.06477 0.44047 D5 2.63466 -0.01606 0.00000 -0.11725 -0.11679 2.51786 D6 -1.50013 -0.00105 0.00000 -0.06474 -0.06457 -1.56470 D7 0.50523 -0.00345 0.00000 -0.06409 -0.06469 0.44054 D8 2.63466 -0.01476 0.00000 -0.10901 -0.10881 2.52585 D9 -1.50013 0.00048 0.00000 -0.05640 -0.05634 -1.55647 D10 -0.50523 0.00345 0.00000 0.06409 0.06469 -0.44054 D11 -2.63466 0.01476 0.00000 0.10901 0.10881 -2.52585 D12 1.50013 -0.00048 0.00000 0.05640 0.05634 1.55647 Item Value Threshold Converged? Maximum Force 0.034404 0.000450 NO RMS Force 0.014573 0.000300 NO Maximum Displacement 0.413358 0.001800 NO RMS Displacement 0.141748 0.001200 NO Predicted change in Energy=-2.293928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.538623 0.606994 0.331434 2 17 0 0.056414 0.159206 1.869664 3 17 0 -0.071596 1.727746 -0.973386 4 17 0 -3.219232 1.785764 1.057444 5 35 0 -2.330640 -1.321183 -0.696700 6 35 0 3.482313 1.370360 0.526520 7 17 0 1.714225 -1.484402 -0.968872 8 13 0 1.420895 0.399392 0.083644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.260710 0.000000 3 Cl 2.260710 3.249560 0.000000 4 Cl 2.177392 3.746366 3.746366 0.000000 5 Br 2.324268 3.804709 3.804709 3.676920 0.000000 6 Br 5.082381 3.873979 3.873979 6.735366 6.521588 7 Cl 4.079921 3.675197 3.675197 6.256112 4.057296 8 Al 2.977121 2.260391 2.260391 4.939747 4.200397 6 7 8 6 Br 0.000000 7 Cl 3.675868 0.000000 8 Al 2.321285 2.177731 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.553216 -1.564754 0.000000 2 17 0 -0.722452 -0.001980 1.624780 3 17 0 -0.722452 -0.001980 -1.624780 4 17 0 -2.123400 -3.073249 0.000000 5 35 0 1.523927 -2.607682 0.000000 6 35 0 -0.722452 3.514808 0.000000 7 17 0 2.270244 1.380383 0.000000 8 13 0 0.092862 1.341418 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6510206 0.2273155 0.1921390 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2217377533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.03D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.000000 0.000000 0.035881 Ang= 4.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.39919256 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4229. 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 -0.043587447 -0.001030057 0.001394257 2 17 -0.000038891 -0.000719219 0.002150745 3 17 -0.000214373 0.001431008 -0.001746640 4 17 0.021737120 -0.006663859 -0.004655247 5 35 0.006771884 0.007659193 0.003920748 6 35 -0.012166283 0.000752307 0.000962849 7 17 -0.007306756 0.018232679 0.010388148 8 13 0.034804744 -0.019662052 -0.012414861 ------------------------------------------------------------------- Cartesian Forces: Max 0.043587447 RMS 0.014386009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021939765 RMS 0.008300662 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-02 DEPred=-2.29D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2428D+00 Trust test= 1.00D+00 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01859 0.08036 0.08888 0.08974 0.10669 Eigenvalues --- 0.13978 0.14284 0.14785 0.14853 0.15504 Eigenvalues --- 0.15616 0.16884 0.17088 0.17250 0.17516 Eigenvalues --- 0.17881 0.18884 0.27598 RFO step: Lambda=-9.70632706D-03 EMin= 1.85862042D-02 Quartic linear search produced a step of 1.66198. Iteration 1 RMS(Cart)= 0.21471714 RMS(Int)= 0.03342229 Iteration 2 RMS(Cart)= 0.03571747 RMS(Int)= 0.00312858 Iteration 3 RMS(Cart)= 0.00060347 RMS(Int)= 0.00310659 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00310659 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00310659 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27212 0.00583 0.06505 0.00135 0.06657 4.33869 R2 4.27212 0.00583 0.06505 0.00135 0.06657 4.33869 R3 4.11467 -0.02194 -0.19663 -0.06289 -0.25952 3.85515 R4 4.39223 -0.01039 -0.20644 0.00883 -0.19762 4.19461 R5 4.27152 0.00588 0.06404 0.00055 0.06442 4.33594 R6 4.27152 0.00588 0.06404 0.00055 0.06442 4.33594 R7 4.38659 -0.01030 -0.21581 0.02418 -0.19163 4.19496 R8 4.11532 -0.02178 -0.19557 -0.06197 -0.25753 3.85778 A1 1.60387 -0.00914 -0.08512 0.01700 -0.07568 1.52819 A2 2.00968 -0.00229 -0.02396 -0.03698 -0.06645 1.94323 A3 1.95744 -0.00009 0.02900 -0.03551 -0.00716 1.95029 A4 2.00968 -0.00229 -0.02396 -0.03698 -0.06645 1.94323 A5 1.95744 -0.00009 0.02900 -0.03551 -0.00716 1.95029 A6 1.91091 0.01060 0.05928 0.10466 0.16371 2.07462 A7 1.43763 0.00989 0.13792 -0.00802 0.12616 1.56379 A8 1.43763 0.00989 0.13792 -0.00802 0.12616 1.56379 A9 1.60416 -0.00916 -0.08463 0.01740 -0.07475 1.52941 A10 2.01503 -0.00156 -0.01507 -0.03065 -0.04896 1.96607 A11 1.95118 -0.00095 0.01858 -0.04213 -0.02571 1.92546 A12 2.01503 -0.00156 -0.01507 -0.03065 -0.04896 1.96607 A13 1.95118 -0.00095 0.01858 -0.04213 -0.02571 1.92546 A14 1.91179 0.01081 0.06075 0.10446 0.16481 2.07660 D1 -0.44047 0.00173 0.10764 0.01938 0.13001 -0.31045 D2 -2.51786 0.01010 0.19411 0.06328 0.25290 -2.26496 D3 1.56470 -0.00263 0.10731 -0.01990 0.08781 1.65250 D4 0.44047 -0.00173 -0.10764 -0.01938 -0.13001 0.31045 D5 2.51786 -0.01010 -0.19411 -0.06328 -0.25290 2.26496 D6 -1.56470 0.00263 -0.10731 0.01990 -0.08781 -1.65250 D7 0.44054 -0.00174 -0.10752 -0.01929 -0.12990 0.31064 D8 2.52585 -0.00920 -0.18083 -0.05411 -0.23255 2.29330 D9 -1.55647 0.00368 -0.09364 0.02830 -0.06693 -1.62340 D10 -0.44054 0.00174 0.10752 0.01929 0.12990 -0.31064 D11 -2.52585 0.00920 0.18083 0.05411 0.23255 -2.29330 D12 1.55647 -0.00368 0.09364 -0.02830 0.06693 1.62340 Item Value Threshold Converged? Maximum Force 0.021940 0.000450 NO RMS Force 0.008301 0.000300 NO Maximum Displacement 0.598917 0.001800 NO RMS Displacement 0.232208 0.001200 NO Predicted change in Energy=-1.027896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.672007 0.544911 0.303188 2 17 0 0.035114 -0.017191 1.731862 3 17 0 -0.090040 1.516347 -1.047746 4 17 0 -2.902299 1.945716 1.131421 5 35 0 -2.574479 -1.247641 -0.645147 6 35 0 3.254332 1.597569 0.662139 7 17 0 1.918862 -1.422881 -0.944144 8 13 0 1.544274 0.327048 0.038175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.295938 0.000000 3 Cl 2.295938 3.177047 0.000000 4 Cl 2.040060 3.583563 3.583563 0.000000 5 Br 2.219693 3.738202 3.738202 3.668949 0.000000 6 Br 5.050322 3.757010 3.757010 6.184298 6.616589 7 Cl 4.280465 3.561669 3.561669 6.236907 4.506687 8 Al 3.234526 2.294481 2.294481 4.856674 4.462141 6 7 8 6 Br 0.000000 7 Cl 3.672430 0.000000 8 Al 2.219877 2.041450 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.456973 -1.657947 0.000000 2 17 0 -0.456973 -0.000261 1.588523 3 17 0 -0.456973 -0.000261 -1.588523 4 17 0 -2.218994 -2.686113 0.000000 5 35 0 1.448284 -2.796820 0.000000 6 35 0 -0.955404 3.367719 0.000000 7 17 0 2.281090 1.632250 0.000000 8 13 0 0.243946 1.499722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6647364 0.2298361 0.1939161 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 834.6743371867 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.13D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002533 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41055758 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0095 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4257. 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 0.015813189 0.000004550 -0.000709488 2 17 0.000135042 -0.003182628 0.003837248 3 17 -0.000250913 0.001546580 -0.004734655 4 17 -0.010696878 0.015199953 0.008867604 5 35 -0.005630980 -0.013937478 -0.007435912 6 35 0.011194765 0.010820837 0.005465917 7 17 0.002703102 -0.017568331 -0.009814339 8 13 -0.013267326 0.007116517 0.004523625 ------------------------------------------------------------------- Cartesian Forces: Max 0.017568331 RMS 0.008984588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020484052 RMS 0.006605846 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.14D-02 DEPred=-1.03D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 8.4853D-01 2.4497D+00 Trust test= 1.11D+00 RLast= 8.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.08883 0.09736 0.10543 0.10729 Eigenvalues --- 0.13130 0.13191 0.13370 0.13440 0.16297 Eigenvalues --- 0.17088 0.17108 0.17188 0.17597 0.17890 Eigenvalues --- 0.19015 0.20120 0.27852 RFO step: Lambda=-5.93680352D-03 EMin= 1.12641110D-02 Quartic linear search produced a step of -0.25827. Iteration 1 RMS(Cart)= 0.09733261 RMS(Int)= 0.00260951 Iteration 2 RMS(Cart)= 0.00443693 RMS(Int)= 0.00076947 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00076945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076945 ClnCor: largest displacement from symmetrization is 4.72D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33869 0.00183 -0.01719 0.02100 0.00378 4.34248 R2 4.33869 0.00183 -0.01719 0.02100 0.00378 4.34248 R3 3.85515 0.02048 0.06703 0.02515 0.09218 3.94733 R4 4.19461 0.01673 0.05104 0.07987 0.13090 4.32552 R5 4.33594 0.00185 -0.01664 0.02098 0.00437 4.34031 R6 4.33594 0.00185 -0.01664 0.02098 0.00437 4.34031 R7 4.19496 0.01636 0.04949 0.07913 0.12862 4.32358 R8 3.85778 0.02027 0.06651 0.02477 0.09128 3.94906 A1 1.52819 0.00294 0.01955 0.00624 0.02568 1.55387 A2 1.94323 -0.00161 0.01716 -0.02272 -0.00406 1.93917 A3 1.95029 -0.00169 0.00185 -0.01210 -0.00974 1.94054 A4 1.94323 -0.00161 0.01716 -0.02272 -0.00406 1.93917 A5 1.95029 -0.00169 0.00185 -0.01210 -0.00974 1.94054 A6 2.07462 0.00327 -0.04228 0.04854 0.00613 2.08075 A7 1.56379 -0.00266 -0.03258 0.03167 -0.00238 1.56141 A8 1.56379 -0.00266 -0.03258 0.03167 -0.00238 1.56141 A9 1.52941 0.00294 0.01931 0.00625 0.02544 1.55485 A10 1.96607 -0.00203 0.01264 -0.02154 -0.00779 1.95829 A11 1.92546 -0.00122 0.00664 -0.01334 -0.00592 1.91954 A12 1.96607 -0.00203 0.01264 -0.02154 -0.00779 1.95829 A13 1.92546 -0.00122 0.00664 -0.01334 -0.00592 1.91954 A14 2.07660 0.00322 -0.04256 0.04881 0.00615 2.08275 D1 -0.31045 0.00088 -0.03358 0.11813 0.08421 -0.22624 D2 -2.26496 0.00161 -0.06532 0.14267 0.07866 -2.18630 D3 1.65250 0.00007 -0.02268 0.10617 0.08301 1.73551 D4 0.31045 -0.00088 0.03358 -0.11813 -0.08421 0.22624 D5 2.26496 -0.00161 0.06532 -0.14267 -0.07866 2.18630 D6 -1.65250 -0.00007 0.02268 -0.10617 -0.08301 -1.73551 D7 0.31064 -0.00088 0.03355 -0.11820 -0.08429 0.22635 D8 2.29330 -0.00209 0.06006 -0.14194 -0.08281 2.21048 D9 -1.62340 -0.00057 0.01729 -0.10501 -0.08702 -1.71042 D10 -0.31064 0.00088 -0.03355 0.11820 0.08429 -0.22635 D11 -2.29330 0.00209 -0.06006 0.14194 0.08281 -2.21048 D12 1.62340 0.00057 -0.01729 0.10501 0.08702 1.71042 Item Value Threshold Converged? Maximum Force 0.020484 0.000450 NO RMS Force 0.006606 0.000300 NO Maximum Displacement 0.260559 0.001800 NO RMS Displacement 0.099694 0.001200 NO Predicted change in Energy=-5.120008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.670604 0.545636 0.303525 2 17 0 0.027366 -0.116923 1.702967 3 17 0 -0.099564 1.438389 -1.116107 4 17 0 -2.828272 2.045433 1.183103 5 35 0 -2.712361 -1.258420 -0.644886 6 35 0 3.216096 1.718077 0.730346 7 17 0 2.037141 -1.448453 -0.963578 8 13 0 1.543954 0.320139 0.034378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297940 0.000000 3 Cl 2.297940 3.222155 0.000000 4 Cl 2.088838 3.619490 3.619490 0.000000 5 Br 2.288965 3.784380 3.784380 3.777621 0.000000 6 Br 5.043475 3.805419 3.805419 6.070135 6.774763 7 Cl 4.396512 3.594806 3.594806 6.362996 4.763974 8 Al 3.233678 2.296791 2.296791 4.838653 4.590149 6 7 8 6 Br 0.000000 7 Cl 3.779713 0.000000 8 Al 2.287939 2.089753 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.340043 -1.662831 0.000000 2 17 0 -0.340043 -0.024247 1.611077 3 17 0 -0.340043 -0.024247 -1.611077 4 17 0 -2.142963 -2.717687 0.000000 5 35 0 1.633194 -2.822872 0.000000 6 35 0 -1.284460 3.291432 0.000000 7 17 0 2.231172 1.903424 0.000000 8 13 0 0.175136 1.529545 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6361841 0.2233629 0.1875994 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3349003395 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.05D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 0.000000 0.000000 -0.032667 Ang= -3.74 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41510583 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4226. 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 -0.002079705 -0.003278829 -0.001715324 2 17 -0.000079679 -0.001132471 0.000816832 3 17 -0.000178803 0.000082126 -0.001384680 4 17 0.000446128 0.001766247 0.000954369 5 35 0.002341299 0.002400050 0.001218714 6 35 -0.003684887 -0.001139319 -0.000462660 7 17 -0.000174467 -0.001369920 -0.000747943 8 13 0.003410115 0.002672116 0.001320692 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684887 RMS 0.001790686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003530160 RMS 0.001363097 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.55D-03 DEPred=-5.12D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.4270D+00 1.1055D+00 Trust test= 8.88D-01 RLast= 3.68D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.08883 0.09871 0.10516 0.12511 Eigenvalues --- 0.13517 0.13583 0.13687 0.13774 0.16229 Eigenvalues --- 0.17017 0.17088 0.17152 0.17423 0.17868 Eigenvalues --- 0.18993 0.19711 0.27146 RFO step: Lambda=-9.99186091D-04 EMin= 9.80475781D-03 Quartic linear search produced a step of 0.01928. Iteration 1 RMS(Cart)= 0.08137869 RMS(Int)= 0.00233398 Iteration 2 RMS(Cart)= 0.00259740 RMS(Int)= 0.00042387 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00042387 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34248 0.00016 0.00007 0.00278 0.00285 4.34533 R2 4.34248 0.00016 0.00007 0.00278 0.00285 4.34533 R3 3.94733 0.00142 0.00178 0.01116 0.01294 3.96027 R4 4.32552 -0.00346 0.00252 -0.02300 -0.02047 4.30504 R5 4.34031 0.00028 0.00008 0.00361 0.00369 4.34400 R6 4.34031 0.00028 0.00008 0.00361 0.00369 4.34400 R7 4.32358 -0.00353 0.00248 -0.02277 -0.02029 4.30329 R8 3.94906 0.00148 0.00176 0.01146 0.01322 3.96228 A1 1.55387 0.00120 0.00049 0.01110 0.01059 1.56445 A2 1.93917 -0.00114 -0.00008 -0.01152 -0.01134 1.92782 A3 1.94054 -0.00085 -0.00019 -0.00893 -0.00893 1.93162 A4 1.93917 -0.00114 -0.00008 -0.01152 -0.01134 1.92782 A5 1.94054 -0.00085 -0.00019 -0.00893 -0.00893 1.93162 A6 2.08075 0.00232 0.00012 0.02460 0.02471 2.10546 A7 1.56141 -0.00109 -0.00005 0.00383 0.00248 1.56389 A8 1.56141 -0.00109 -0.00005 0.00383 0.00248 1.56389 A9 1.55485 0.00115 0.00049 0.01073 0.01021 1.56506 A10 1.95829 -0.00150 -0.00015 -0.01458 -0.01449 1.94380 A11 1.91954 -0.00038 -0.00011 -0.00524 -0.00517 1.91437 A12 1.95829 -0.00150 -0.00015 -0.01458 -0.01449 1.94380 A13 1.91954 -0.00038 -0.00011 -0.00524 -0.00517 1.91437 A14 2.08275 0.00220 0.00012 0.02403 0.02414 2.10689 D1 -0.22624 0.00036 0.00162 0.06401 0.06569 -0.16055 D2 -2.18630 0.00126 0.00152 0.07351 0.07524 -2.11106 D3 1.73551 -0.00018 0.00160 0.05766 0.05909 1.79460 D4 0.22624 -0.00036 -0.00162 -0.06401 -0.06569 0.16055 D5 2.18630 -0.00126 -0.00152 -0.07351 -0.07524 2.11106 D6 -1.73551 0.00018 -0.00160 -0.05766 -0.05909 -1.79460 D7 0.22635 -0.00037 -0.00162 -0.06408 -0.06575 0.16060 D8 2.21048 -0.00174 -0.00160 -0.07766 -0.07946 2.13103 D9 -1.71042 -0.00036 -0.00168 -0.06194 -0.06347 -1.77388 D10 -0.22635 0.00037 0.00162 0.06408 0.06575 -0.16060 D11 -2.21048 0.00174 0.00160 0.07766 0.07946 -2.13103 D12 1.71042 0.00036 0.00168 0.06194 0.06347 1.77388 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.203070 0.001800 NO RMS Displacement 0.081616 0.001200 NO Predicted change in Energy=-5.248673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.672792 0.538134 0.299484 2 17 0 0.020790 -0.197134 1.670111 3 17 0 -0.106906 1.367555 -1.165957 4 17 0 -2.724926 2.104616 1.211101 5 35 0 -2.783499 -1.224151 -0.622776 6 35 0 3.108637 1.790041 0.774887 7 17 0 2.124563 -1.444583 -0.965379 8 13 0 1.547890 0.309400 0.028276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.299447 0.000000 3 Cl 2.299447 3.241580 0.000000 4 Cl 2.095685 3.612159 3.612159 0.000000 5 Br 2.278131 3.765121 3.765121 3.800950 0.000000 6 Br 4.965414 3.779562 3.779562 5.858301 6.764324 7 Cl 4.466648 3.595525 3.595525 6.391511 4.924941 8 Al 3.240165 2.298746 2.298746 4.783182 4.640752 6 7 8 6 Br 0.000000 7 Cl 3.802593 0.000000 8 Al 2.277204 2.096749 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.839237 -1.451694 0.000000 2 17 0 -0.231598 0.062001 1.620790 3 17 0 -0.231598 0.062001 -1.620790 4 17 0 -2.916290 -1.730529 0.000000 5 35 0 0.572075 -3.240012 0.000000 6 35 0 -0.231598 3.476400 0.000000 7 17 0 2.784168 1.160180 0.000000 8 13 0 0.701058 1.398948 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6278955 0.2255120 0.1886827 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7600714390 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.85D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986287 0.000000 0.000000 0.165036 Ang= 19.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41584384 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4228. 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 -0.000983647 0.000098824 0.000098811 2 17 -0.000100362 -0.000458877 0.000048886 3 17 -0.000120871 -0.000207573 -0.000406612 4 17 0.000986275 -0.000246187 -0.000180231 5 35 0.000589158 0.000607973 0.000308898 6 35 -0.001137330 -0.000148470 -0.000030703 7 17 -0.000295648 0.000683653 0.000390490 8 13 0.001062424 -0.000329344 -0.000229539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137330 RMS 0.000525389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883376 RMS 0.000538024 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.38D-04 DEPred=-5.25D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.8592D+00 7.3359D-01 Trust test= 1.41D+00 RLast= 2.45D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.08882 0.09889 0.10499 0.12973 Eigenvalues --- 0.13664 0.13718 0.13777 0.13845 0.16261 Eigenvalues --- 0.16946 0.17090 0.17122 0.17385 0.17854 Eigenvalues --- 0.18995 0.21755 0.26607 RFO step: Lambda=-1.44784280D-04 EMin= 4.99903329D-03 Quartic linear search produced a step of 0.73497. Iteration 1 RMS(Cart)= 0.09346457 RMS(Int)= 0.00308094 Iteration 2 RMS(Cart)= 0.00334131 RMS(Int)= 0.00081761 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00081761 ClnCor: largest displacement from symmetrization is 3.44D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34533 -0.00014 0.00209 -0.00079 0.00130 4.34663 R2 4.34533 -0.00014 0.00209 -0.00079 0.00130 4.34663 R3 3.96027 -0.00076 0.00951 -0.01314 -0.00363 3.95664 R4 4.30504 -0.00088 -0.01505 0.01054 -0.00450 4.30054 R5 4.34400 -0.00004 0.00272 -0.00028 0.00244 4.34644 R6 4.34400 -0.00004 0.00272 -0.00028 0.00244 4.34644 R7 4.30329 -0.00088 -0.01491 0.01131 -0.00360 4.29969 R8 3.96228 -0.00084 0.00972 -0.01413 -0.00442 3.95787 A1 1.56445 0.00049 0.00778 0.00212 0.00792 1.57237 A2 1.92782 -0.00057 -0.00834 -0.00452 -0.01241 1.91541 A3 1.93162 -0.00018 -0.00656 -0.00034 -0.00652 1.92510 A4 1.92782 -0.00057 -0.00834 -0.00452 -0.01241 1.91541 A5 1.93162 -0.00018 -0.00656 -0.00034 -0.00652 1.92510 A6 2.10546 0.00087 0.01816 0.00617 0.02432 2.12978 A7 1.56389 -0.00043 0.00182 0.00231 0.00162 1.56551 A8 1.56389 -0.00043 0.00182 0.00231 0.00162 1.56551 A9 1.56506 0.00044 0.00750 0.00189 0.00740 1.57246 A10 1.94380 -0.00070 -0.01065 -0.00425 -0.01447 1.92933 A11 1.91437 0.00000 -0.00380 -0.00051 -0.00395 1.91042 A12 1.94380 -0.00070 -0.01065 -0.00425 -0.01447 1.92933 A13 1.91437 0.00000 -0.00380 -0.00051 -0.00395 1.91042 A14 2.10689 0.00082 0.01774 0.00621 0.02394 2.13083 D1 -0.16055 0.00020 0.04828 0.02660 0.07496 -0.08559 D2 -2.11106 0.00070 0.05530 0.03126 0.08694 -2.02412 D3 1.79460 0.00018 0.04343 0.02704 0.07015 1.86475 D4 0.16055 -0.00020 -0.04828 -0.02660 -0.07496 0.08559 D5 2.11106 -0.00070 -0.05530 -0.03126 -0.08694 2.02412 D6 -1.79460 -0.00018 -0.04343 -0.02704 -0.07015 -1.86475 D7 0.16060 -0.00020 -0.04833 -0.02663 -0.07500 0.08559 D8 2.13103 -0.00088 -0.05840 -0.03112 -0.08986 2.04117 D9 -1.77388 -0.00037 -0.04665 -0.02673 -0.07307 -1.84695 D10 -0.16060 0.00020 0.04833 0.02663 0.07500 -0.08559 D11 -2.13103 0.00088 0.05840 0.03112 0.08986 -2.04117 D12 1.77388 0.00037 0.04665 0.02673 0.07307 1.84695 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.247825 0.001800 NO RMS Displacement 0.093822 0.001200 NO Predicted change in Energy=-3.045977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.673845 0.530474 0.295305 2 17 0 0.012657 -0.285869 1.629445 3 17 0 -0.115585 1.285512 -1.218754 4 17 0 -2.593782 2.159480 1.235466 5 35 0 -2.875077 -1.184301 -0.596668 6 35 0 2.987541 1.868293 0.823512 7 17 0 2.221487 -1.426954 -0.960018 8 13 0 1.550361 0.297244 0.021458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.300137 0.000000 3 Cl 2.300137 3.255445 0.000000 4 Cl 2.093764 3.595619 3.595619 0.000000 5 Br 2.275748 3.755231 3.755231 3.823181 0.000000 6 Br 4.878245 3.760303 3.760303 5.604076 6.760586 7 Cl 4.536625 3.589752 3.589752 6.392924 5.115258 8 Al 3.244209 2.300038 2.300038 4.702729 4.707606 6 7 8 6 Br 0.000000 7 Cl 3.824457 0.000000 8 Al 2.275296 2.094412 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.898972 -1.385502 0.000000 2 17 0 -0.118943 0.040228 1.627723 3 17 0 -0.118943 0.040228 -1.627723 4 17 0 -2.992732 -1.381157 0.000000 5 35 0 0.303900 -3.317374 0.000000 6 35 0 -0.118943 3.429976 0.000000 7 17 0 2.904270 1.087616 0.000000 8 13 0 0.827776 1.360992 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6223013 0.2273184 0.1896544 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2334802901 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.66D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 0.000000 0.000000 0.030844 Ang= 3.54 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41618719 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4234. 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 0.000528159 0.000068108 0.000013795 2 17 -0.000054961 -0.000094809 -0.000378411 3 17 -0.000032312 -0.000372333 0.000124613 4 17 -0.000144372 -0.000140649 -0.000071097 5 35 -0.000095924 0.000407728 0.000229267 6 35 -0.000104086 -0.000296336 -0.000158805 7 17 0.000366744 0.000300201 0.000149111 8 13 -0.000463248 0.000128090 0.000091526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528159 RMS 0.000248159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571480 RMS 0.000259884 Search for a local minimum. Step number 6 out of a maximum of 44 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 4 5 6 DE= -3.43D-04 DEPred=-3.05D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.8592D+00 8.2968D-01 Trust test= 1.13D+00 RLast= 2.77D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00415 0.08884 0.10411 0.10624 0.12982 Eigenvalues --- 0.13767 0.13793 0.13851 0.13876 0.16299 Eigenvalues --- 0.16908 0.17093 0.17098 0.17383 0.17843 Eigenvalues --- 0.18994 0.21712 0.27600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.93210484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37596 -0.37596 Iteration 1 RMS(Cart)= 0.04671490 RMS(Int)= 0.00076940 Iteration 2 RMS(Cart)= 0.00079563 RMS(Int)= 0.00033181 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033181 ClnCor: largest displacement from symmetrization is 5.91D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34663 -0.00020 0.00049 -0.00242 -0.00193 4.34470 R2 4.34663 -0.00020 0.00049 -0.00242 -0.00193 4.34470 R3 3.95664 -0.00008 -0.00137 0.00248 0.00112 3.95776 R4 4.30054 -0.00034 -0.00169 -0.00117 -0.00286 4.29768 R5 4.34644 -0.00018 0.00092 -0.00235 -0.00143 4.34501 R6 4.34644 -0.00018 0.00092 -0.00235 -0.00143 4.34501 R7 4.29969 -0.00032 -0.00136 -0.00048 -0.00183 4.29785 R8 3.95787 -0.00020 -0.00166 0.00166 0.00000 3.95787 A1 1.57237 -0.00005 0.00298 0.00215 0.00432 1.57669 A2 1.91541 0.00017 -0.00467 0.00198 -0.00252 1.91289 A3 1.92510 0.00020 -0.00245 0.00045 -0.00185 1.92325 A4 1.91541 0.00017 -0.00467 0.00198 -0.00252 1.91289 A5 1.92510 0.00020 -0.00245 0.00045 -0.00185 1.92325 A6 2.12978 -0.00053 0.00914 -0.00488 0.00425 2.13403 A7 1.56551 0.00006 0.00061 -0.00121 -0.00162 1.56389 A8 1.56551 0.00006 0.00061 -0.00121 -0.00162 1.56389 A9 1.57246 -0.00006 0.00278 0.00212 0.00409 1.57654 A10 1.92933 0.00007 -0.00544 0.00090 -0.00438 1.92495 A11 1.91042 0.00033 -0.00148 0.00174 0.00040 1.91082 A12 1.92933 0.00007 -0.00544 0.00090 -0.00438 1.92495 A13 1.91042 0.00033 -0.00148 0.00174 0.00040 1.91082 A14 2.13083 -0.00057 0.00900 -0.00517 0.00382 2.13465 D1 -0.08559 0.00014 0.02818 0.01078 0.03898 -0.04661 D2 -2.02412 -0.00004 0.03268 0.00755 0.04038 -1.98374 D3 1.86475 0.00037 0.02637 0.01219 0.03843 1.90318 D4 0.08559 -0.00014 -0.02818 -0.01078 -0.03898 0.04661 D5 2.02412 0.00004 -0.03268 -0.00755 -0.04038 1.98374 D6 -1.86475 -0.00037 -0.02637 -0.01219 -0.03843 -1.90318 D7 0.08559 -0.00014 -0.02820 -0.01078 -0.03898 0.04661 D8 2.04117 -0.00008 -0.03378 -0.00881 -0.04273 1.99843 D9 -1.84695 -0.00052 -0.02747 -0.01367 -0.04102 -1.88796 D10 -0.08559 0.00014 0.02820 0.01078 0.03898 -0.04661 D11 -2.04117 0.00008 0.03378 0.00881 0.04273 -1.99843 D12 1.84695 0.00052 0.02747 0.01367 0.04102 1.88796 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.115463 0.001800 NO RMS Displacement 0.046778 0.001200 NO Predicted change in Energy=-4.564955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.671318 0.527402 0.293497 2 17 0 0.008422 -0.330515 1.608182 3 17 0 -0.120039 1.243550 -1.244882 4 17 0 -2.532682 2.182242 1.245273 5 35 0 -2.923063 -1.158394 -0.580214 6 35 0 2.927746 1.901157 0.844336 7 17 0 2.275961 -1.413633 -0.955121 8 13 0 1.548731 0.292069 0.018677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.299118 0.000000 3 Cl 2.299118 3.261005 0.000000 4 Cl 2.094355 3.592055 3.592055 0.000000 5 Br 2.274234 3.750741 3.750741 3.826833 0.000000 6 Br 4.831358 3.753168 3.753168 5.482338 6.754418 7 Cl 4.572491 3.589624 3.589624 6.394928 5.218769 8 Al 3.240312 2.299280 2.299280 4.662105 4.739141 6 7 8 6 Br 0.000000 7 Cl 3.827624 0.000000 8 Al 2.274326 2.094413 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.924194 -1.349935 0.000000 2 17 0 -0.063593 0.023663 1.630503 3 17 0 -0.063593 0.023663 -1.630503 4 17 0 -3.014287 -1.216389 0.000000 5 35 0 0.164979 -3.346393 0.000000 6 35 0 -0.063593 3.404156 0.000000 7 17 0 2.961918 1.059590 0.000000 8 13 0 0.886034 1.337573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6208513 0.2280489 0.1901176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.4779733203 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.58D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.000000 0.000000 0.014998 Ang= 1.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41625515 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 0.000407410 0.000365181 0.000183130 2 17 -0.000019156 0.000046643 -0.000417044 3 17 0.000011424 -0.000328064 0.000262129 4 17 -0.000229870 -0.000318144 -0.000165173 5 35 -0.000382544 0.000144865 0.000097148 6 35 0.000266655 -0.000174107 -0.000108063 7 17 0.000373919 0.000334899 0.000167931 8 13 -0.000427838 -0.000071273 -0.000020059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427838 RMS 0.000260265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813067 RMS 0.000328243 Search for a local minimum. Step number 7 out of a maximum of 44 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 5 6 7 DE= -6.80D-05 DEPred=-4.56D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.8592D+00 4.1856D-01 Trust test= 1.49D+00 RLast= 1.40D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.08887 0.10066 0.10621 0.13588 Eigenvalues --- 0.13831 0.13845 0.13904 0.13912 0.16299 Eigenvalues --- 0.16809 0.17091 0.17095 0.17408 0.17838 Eigenvalues --- 0.18994 0.21445 0.29878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.62244239D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96197 -1.13406 0.17208 Iteration 1 RMS(Cart)= 0.03668882 RMS(Int)= 0.00042915 Iteration 2 RMS(Cart)= 0.00048678 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004058 ClnCor: largest displacement from symmetrization is 4.92D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34470 -0.00006 -0.00208 0.00023 -0.00185 4.34285 R2 4.34470 -0.00006 -0.00208 0.00023 -0.00185 4.34285 R3 3.95776 -0.00023 0.00170 -0.00266 -0.00096 3.95680 R4 4.29768 0.00007 -0.00198 0.00314 0.00117 4.29885 R5 4.34501 -0.00007 -0.00180 0.00002 -0.00178 4.34323 R6 4.34501 -0.00007 -0.00180 0.00002 -0.00178 4.34323 R7 4.29785 0.00000 -0.00114 0.00172 0.00058 4.29843 R8 3.95787 -0.00022 0.00076 -0.00191 -0.00115 3.95672 A1 1.57669 -0.00043 0.00279 -0.00160 0.00109 1.57777 A2 1.91289 0.00033 -0.00029 0.00088 0.00060 1.91349 A3 1.92325 0.00034 -0.00065 0.00129 0.00066 1.92391 A4 1.91289 0.00033 -0.00029 0.00088 0.00060 1.91349 A5 1.92325 0.00034 -0.00065 0.00129 0.00066 1.92391 A6 2.13403 -0.00078 -0.00010 -0.00243 -0.00253 2.13150 A7 1.56389 0.00043 -0.00184 0.00186 -0.00010 1.56379 A8 1.56389 0.00043 -0.00184 0.00186 -0.00010 1.56379 A9 1.57654 -0.00042 0.00266 -0.00150 0.00105 1.57760 A10 1.92495 0.00031 -0.00172 0.00114 -0.00056 1.92439 A11 1.91082 0.00038 0.00106 0.00117 0.00225 1.91307 A12 1.92495 0.00031 -0.00172 0.00114 -0.00056 1.92439 A13 1.91082 0.00038 0.00106 0.00117 0.00225 1.91307 A14 2.13465 -0.00081 -0.00044 -0.00270 -0.00315 2.13151 D1 -0.04661 0.00009 0.02460 0.00663 0.03122 -0.01539 D2 -1.98374 -0.00014 0.02388 0.00617 0.03007 -1.95368 D3 1.90318 0.00034 0.02490 0.00758 0.03246 1.93564 D4 0.04661 -0.00009 -0.02460 -0.00663 -0.03122 0.01539 D5 1.98374 0.00014 -0.02388 -0.00617 -0.03007 1.95368 D6 -1.90318 -0.00034 -0.02490 -0.00758 -0.03246 -1.93564 D7 0.04661 -0.00009 -0.02459 -0.00662 -0.03122 0.01539 D8 1.99843 0.00012 -0.02564 -0.00582 -0.03148 1.96695 D9 -1.88796 -0.00039 -0.02688 -0.00747 -0.03434 -1.92231 D10 -0.04661 0.00009 0.02459 0.00662 0.03122 -0.01539 D11 -1.99843 -0.00012 0.02564 0.00582 0.03148 -1.96695 D12 1.88796 0.00039 0.02688 0.00747 0.03434 1.92231 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.091882 0.001800 NO RMS Displacement 0.036697 0.001200 NO Predicted change in Energy=-1.931731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.670132 0.525275 0.292270 2 17 0 0.004998 -0.364808 1.589628 3 17 0 -0.123478 1.209436 -1.263760 4 17 0 -2.490102 2.196332 1.251129 5 35 0 -2.967427 -1.135005 -0.565312 6 35 0 2.887100 1.923350 0.858411 7 17 0 2.324583 -1.399161 -0.949326 8 13 0 1.548214 0.288459 0.016708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298139 0.000000 3 Cl 2.298139 3.261376 0.000000 4 Cl 2.093847 3.591594 3.591594 0.000000 5 Br 2.274852 3.751304 3.751304 3.824279 0.000000 6 Br 4.800363 3.751914 3.751914 5.398430 6.756923 7 Cl 4.604645 3.591190 3.591190 6.399279 5.312495 8 Al 3.238791 2.298336 2.298336 4.633765 4.770326 6 7 8 6 Br 0.000000 7 Cl 3.824058 0.000000 8 Al 2.274631 2.093808 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.941363 -1.324037 0.000000 2 17 0 -0.020834 0.008227 1.630688 3 17 0 -0.020834 0.008227 -1.630688 4 17 0 -3.023119 -1.099335 0.000000 5 35 0 0.054630 -3.369263 0.000000 6 35 0 -0.020834 3.387238 0.000000 7 17 0 3.004862 1.048738 0.000000 8 13 0 0.928739 1.320293 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212216 0.2278911 0.1900486 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.5188261784 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.55D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 0.000000 0.011182 Ang= 1.28 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41629309 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 0.000064284 0.000026986 0.000011994 2 17 0.000001763 0.000078172 -0.000268146 3 17 0.000023214 -0.000184669 0.000208266 4 17 -0.000267614 -0.000150183 -0.000070808 5 35 -0.000239203 0.000203908 0.000123268 6 35 0.000237489 -0.000163120 -0.000100688 7 17 0.000301309 0.000140168 0.000063766 8 13 -0.000121243 0.000048737 0.000032348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301309 RMS 0.000158112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647982 RMS 0.000287485 Search for a local minimum. Step number 8 out of a maximum of 44 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 5 6 7 8 DE= -3.79D-05 DEPred=-1.93D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.8592D+00 3.3140D-01 Trust test= 1.96D+00 RLast= 1.10D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.08620 0.08899 0.10555 0.13226 Eigenvalues --- 0.13861 0.13865 0.13925 0.13926 0.16285 Eigenvalues --- 0.16622 0.17088 0.17093 0.17361 0.17837 Eigenvalues --- 0.18996 0.20603 0.26076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.75112266D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27906 -1.56082 0.13136 0.15040 Iteration 1 RMS(Cart)= 0.02288695 RMS(Int)= 0.00025474 Iteration 2 RMS(Cart)= 0.00019795 RMS(Int)= 0.00017723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017723 ClnCor: largest displacement from symmetrization is 4.17D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34285 0.00007 -0.00202 0.00102 -0.00100 4.34185 R2 4.34285 0.00007 -0.00202 0.00102 -0.00100 4.34185 R3 3.95680 -0.00005 -0.00100 0.00058 -0.00042 3.95638 R4 4.29885 -0.00006 0.00298 -0.00344 -0.00046 4.29839 R5 4.34323 0.00004 -0.00224 0.00098 -0.00127 4.34196 R6 4.34323 0.00004 -0.00224 0.00098 -0.00127 4.34196 R7 4.29843 -0.00001 0.00180 -0.00112 0.00068 4.29911 R8 3.95672 -0.00003 -0.00080 0.00047 -0.00033 3.95639 A1 1.57777 -0.00050 -0.00102 -0.00156 -0.00214 1.57563 A2 1.91349 0.00030 0.00335 0.00015 0.00341 1.91691 A3 1.92391 0.00031 0.00234 0.00086 0.00312 1.92703 A4 1.91349 0.00030 0.00335 0.00015 0.00341 1.91691 A5 1.92391 0.00031 0.00234 0.00086 0.00312 1.92703 A6 2.13150 -0.00065 -0.00809 -0.00068 -0.00876 2.12274 A7 1.56379 0.00049 0.00008 0.00157 0.00219 1.56598 A8 1.56379 0.00049 0.00008 0.00157 0.00219 1.56598 A9 1.57760 -0.00049 -0.00092 -0.00154 -0.00202 1.57558 A10 1.92439 0.00031 0.00270 0.00034 0.00295 1.92735 A11 1.91307 0.00029 0.00335 0.00050 0.00377 1.91683 A12 1.92439 0.00031 0.00270 0.00034 0.00295 1.92735 A13 1.91307 0.00029 0.00335 0.00050 0.00377 1.91683 A14 2.13151 -0.00064 -0.00870 -0.00042 -0.00911 2.12240 D1 -0.01539 0.00004 0.01767 0.00130 0.01897 0.00358 D2 -1.95368 -0.00013 0.01401 0.00171 0.01564 -1.93803 D3 1.93564 0.00022 0.02014 0.00174 0.02195 1.95760 D4 0.01539 -0.00004 -0.01767 -0.00130 -0.01897 -0.00358 D5 1.95368 0.00013 -0.01401 -0.00171 -0.01564 1.93803 D6 -1.93564 -0.00022 -0.02014 -0.00174 -0.02195 -1.95760 D7 0.01539 -0.00004 -0.01766 -0.00130 -0.01897 -0.00358 D8 1.96695 0.00015 -0.01471 -0.00150 -0.01614 1.95082 D9 -1.92231 -0.00020 -0.02138 -0.00131 -0.02277 -1.94508 D10 -0.01539 0.00004 0.01766 0.00130 0.01897 0.00358 D11 -1.96695 -0.00015 0.01471 0.00150 0.01614 -1.95082 D12 1.92231 0.00020 0.02138 0.00131 0.02277 1.94508 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.070623 0.001800 NO RMS Displacement 0.022858 0.001200 NO Predicted change in Energy=-7.774438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.671341 0.523818 0.291521 2 17 0 0.002861 -0.384447 1.576476 3 17 0 -0.125448 1.187758 -1.273218 4 17 0 -2.474051 2.201358 1.253179 5 35 0 -3.001262 -1.116574 -0.553620 6 35 0 2.871346 1.932511 0.864174 7 17 0 2.361955 -1.387205 -0.944412 8 13 0 1.549696 0.286659 0.015649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297609 0.000000 3 Cl 2.297609 3.257153 0.000000 4 Cl 2.093626 3.595275 3.595275 0.000000 5 Br 2.274607 3.754740 3.754740 3.814596 0.000000 6 Br 4.790443 3.755512 3.755512 5.366271 6.767169 7 Cl 4.631092 3.595236 3.595236 6.410471 5.384242 8 Al 3.241516 2.297665 2.297665 4.624726 4.796285 6 7 8 6 Br 0.000000 7 Cl 3.814574 0.000000 8 Al 2.274990 2.093634 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.942609 -1.317274 0.000000 2 17 0 0.004563 -0.002127 1.628577 3 17 0 0.004563 -0.002127 -1.628577 4 17 0 -3.020559 -1.061551 0.000000 5 35 0 0.004563 -3.385293 0.000000 6 35 0 -0.011738 3.381856 0.000000 7 17 0 3.024297 1.072426 0.000000 8 13 0 0.945100 1.317870 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6230687 0.2269167 0.1894733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1907285372 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.58D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003473 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328560. 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) = -2352.41631399 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000181814 -0.000054567 -0.000021919 2 17 0.000014429 0.000032458 -0.000003722 3 17 0.000015875 0.000014738 0.000028396 4 17 -0.000053534 0.000014731 0.000010538 5 35 -0.000086886 0.000014081 0.000011681 6 35 0.000015824 -0.000081915 -0.000045906 7 17 0.000048880 -0.000016517 -0.000011314 8 13 0.000227224 0.000076992 0.000032246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227224 RMS 0.000070887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226744 RMS 0.000099618 Search for a local minimum. Step number 9 out of a maximum of 44 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 5 6 7 8 9 DE= -2.09D-05 DEPred=-7.77D-06 R= 2.69D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.8592D+00 2.0618D-01 Trust test= 2.69D+00 RLast= 6.87D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.06292 0.08925 0.10507 0.12840 Eigenvalues --- 0.13854 0.13855 0.13914 0.13915 0.15544 Eigenvalues --- 0.16272 0.16951 0.17088 0.17102 0.17840 Eigenvalues --- 0.18513 0.19010 0.22354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.78814786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49706 -0.90663 0.16031 0.35510 -0.10585 Iteration 1 RMS(Cart)= 0.00630241 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34185 0.00011 0.00088 0.00019 0.00107 4.34292 R2 4.34185 0.00011 0.00088 0.00019 0.00107 4.34292 R3 3.95638 0.00003 -0.00048 0.00055 0.00007 3.95645 R4 4.29839 0.00004 -0.00047 0.00098 0.00051 4.29889 R5 4.34196 0.00009 0.00072 0.00016 0.00088 4.34283 R6 4.34196 0.00009 0.00072 0.00016 0.00088 4.34283 R7 4.29911 -0.00006 0.00018 -0.00123 -0.00106 4.29805 R8 3.95639 0.00004 -0.00016 0.00026 0.00010 3.95649 A1 1.57563 -0.00023 -0.00175 -0.00012 -0.00186 1.57377 A2 1.91691 0.00005 0.00076 -0.00014 0.00063 1.91754 A3 1.92703 0.00011 0.00105 0.00022 0.00127 1.92830 A4 1.91691 0.00005 0.00076 -0.00014 0.00063 1.91754 A5 1.92703 0.00011 0.00105 0.00022 0.00127 1.92830 A6 2.12274 -0.00013 -0.00180 -0.00005 -0.00185 2.12089 A7 1.56598 0.00022 0.00171 0.00012 0.00183 1.56781 A8 1.56598 0.00022 0.00171 0.00012 0.00183 1.56781 A9 1.57558 -0.00022 -0.00167 -0.00011 -0.00178 1.57380 A10 1.92735 0.00008 0.00126 -0.00003 0.00123 1.92857 A11 1.91683 0.00007 0.00043 0.00008 0.00052 1.91735 A12 1.92735 0.00008 0.00126 -0.00003 0.00123 1.92857 A13 1.91683 0.00007 0.00043 0.00008 0.00052 1.91735 A14 2.12240 -0.00011 -0.00166 0.00000 -0.00166 2.12073 D1 0.00358 -0.00002 -0.00514 0.00008 -0.00506 -0.00148 D2 -1.93803 0.00001 -0.00540 0.00030 -0.00510 -1.94313 D3 1.95760 0.00003 -0.00454 0.00030 -0.00424 1.95335 D4 -0.00358 0.00002 0.00514 -0.00008 0.00506 0.00148 D5 1.93803 -0.00001 0.00540 -0.00030 0.00510 1.94313 D6 -1.95760 -0.00003 0.00454 -0.00030 0.00424 -1.95335 D7 -0.00358 0.00002 0.00514 -0.00008 0.00506 0.00148 D8 1.95082 0.00003 0.00601 -0.00016 0.00585 1.95667 D9 -1.94508 0.00002 0.00524 -0.00013 0.00512 -1.93996 D10 0.00358 -0.00002 -0.00514 0.00008 -0.00506 -0.00148 D11 -1.95082 -0.00003 -0.00601 0.00016 -0.00585 -1.95667 D12 1.94508 -0.00002 -0.00524 0.00013 -0.00512 1.93996 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.019477 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-6.886446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.673224 0.523985 0.291697 2 17 0 0.003508 -0.378352 1.578539 3 17 0 -0.124713 1.192780 -1.269210 4 17 0 -2.484358 2.198313 1.251963 5 35 0 -2.998681 -1.119428 -0.555311 6 35 0 2.881451 1.927726 0.861079 7 17 0 2.358174 -1.388629 -0.945027 8 13 0 1.551599 0.287483 0.016018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298174 0.000000 3 Cl 2.298174 3.254930 0.000000 4 Cl 2.093662 3.596572 3.596572 0.000000 5 Br 2.274877 3.757080 3.757080 3.812896 0.000000 6 Br 4.799974 3.757034 3.757034 5.386828 6.772538 7 Cl 4.630308 3.596317 3.596317 6.414283 5.377755 8 Al 3.245214 2.298129 2.298129 4.633333 4.796964 6 7 8 6 Br 0.000000 7 Cl 3.812354 0.000000 8 Al 2.274430 2.093686 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.945778 -1.319175 0.000000 2 17 0 -0.002174 0.000891 1.627465 3 17 0 -0.002174 0.000891 -1.627465 4 17 0 -3.024771 -1.071768 0.000000 5 35 0 0.005955 -3.385396 0.000000 6 35 0 -0.002174 3.387136 0.000000 7 17 0 3.022579 1.066595 0.000000 8 13 0 0.944153 1.318926 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235939 0.2264877 0.1891866 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9604575911 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.61D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000324 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41631590 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000052860 -0.000067776 -0.000035013 2 17 -0.000006534 -0.000011845 0.000023151 3 17 -0.000008560 0.000012980 -0.000021846 4 17 0.000001808 0.000019892 0.000010893 5 35 0.000016602 0.000046961 0.000025161 6 35 0.000039980 0.000040448 0.000020515 7 17 0.000001099 -0.000020967 -0.000011617 8 13 0.000008464 -0.000019693 -0.000011246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067776 RMS 0.000027764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062474 RMS 0.000018525 Search for a local minimum. Step number 10 out of a maximum of 44 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 5 6 7 8 9 10 DE= -1.91D-06 DEPred=-6.89D-07 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.8592D+00 5.5584D-02 Trust test= 2.77D+00 RLast= 1.85D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06625 0.09315 0.09768 0.12049 Eigenvalues --- 0.13116 0.13833 0.13833 0.13896 0.13898 Eigenvalues --- 0.16275 0.16781 0.17088 0.17099 0.17842 Eigenvalues --- 0.18439 0.19013 0.21260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.83243696D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95810 0.12175 -0.16075 0.12449 -0.04359 Iteration 1 RMS(Cart)= 0.00143492 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000767 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34292 0.00002 -0.00006 0.00018 0.00012 4.34304 R2 4.34292 0.00002 -0.00006 0.00018 0.00012 4.34304 R3 3.95645 0.00002 0.00009 -0.00006 0.00003 3.95648 R4 4.29889 -0.00005 -0.00028 -0.00023 -0.00050 4.29839 R5 4.34283 0.00003 -0.00006 0.00023 0.00017 4.34300 R6 4.34283 0.00003 -0.00006 0.00023 0.00017 4.34300 R7 4.29805 0.00006 -0.00003 0.00063 0.00060 4.29865 R8 3.95649 0.00002 0.00006 -0.00002 0.00004 3.95653 A1 1.57377 -0.00001 0.00001 -0.00011 -0.00012 1.57364 A2 1.91754 -0.00001 0.00009 -0.00015 -0.00006 1.91748 A3 1.92830 0.00002 0.00006 0.00012 0.00019 1.92849 A4 1.91754 -0.00001 0.00009 -0.00015 -0.00006 1.91748 A5 1.92830 0.00002 0.00006 0.00012 0.00019 1.92849 A6 2.12089 -0.00001 -0.00023 0.00011 -0.00013 2.12076 A7 1.56781 0.00001 0.00004 0.00012 0.00014 1.56794 A8 1.56781 0.00001 0.00004 0.00012 0.00014 1.56794 A9 1.57380 -0.00001 0.00001 -0.00013 -0.00015 1.57366 A10 1.92857 0.00000 0.00004 0.00001 0.00005 1.92863 A11 1.91735 0.00000 0.00011 -0.00006 0.00005 1.91740 A12 1.92857 0.00000 0.00004 0.00001 0.00005 1.92863 A13 1.91735 0.00000 0.00011 -0.00006 0.00005 1.91740 A14 2.12073 0.00000 -0.00024 0.00016 -0.00008 2.12066 D1 -0.00148 0.00000 0.00090 0.00025 0.00115 -0.00033 D2 -1.94313 0.00001 0.00079 0.00048 0.00127 -1.94186 D3 1.95335 0.00002 0.00098 0.00036 0.00133 1.95469 D4 0.00148 0.00000 -0.00090 -0.00025 -0.00115 0.00033 D5 1.94313 -0.00001 -0.00079 -0.00048 -0.00127 1.94186 D6 -1.95335 -0.00002 -0.00098 -0.00036 -0.00133 -1.95469 D7 0.00148 0.00000 -0.00090 -0.00025 -0.00115 0.00033 D8 1.95667 0.00000 -0.00085 -0.00029 -0.00115 1.95552 D9 -1.93996 0.00001 -0.00104 -0.00012 -0.00116 -1.94112 D10 -0.00148 0.00000 0.00090 0.00025 0.00115 -0.00033 D11 -1.95667 0.00000 0.00085 0.00029 0.00115 -1.95552 D12 1.93996 -0.00001 0.00104 0.00012 0.00116 1.94112 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003634 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-8.068518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.673410 0.523729 0.291565 2 17 0 0.003338 -0.379670 1.577757 3 17 0 -0.124879 1.191409 -1.269895 4 17 0 -2.482835 2.198735 1.252128 5 35 0 -3.000585 -1.118347 -0.554629 6 35 0 2.880268 1.928765 0.861705 7 17 0 2.360097 -1.388099 -0.944821 8 13 0 1.551762 0.287354 0.015939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298239 0.000000 3 Cl 2.298239 3.254820 0.000000 4 Cl 2.093680 3.596562 3.596562 0.000000 5 Br 2.274610 3.757162 3.757162 3.812541 0.000000 6 Br 4.799497 3.757436 3.757436 5.384068 6.773133 7 Cl 4.631729 3.596476 3.596476 6.414511 5.381629 8 Al 3.245547 2.298219 2.298219 4.632441 4.798480 6 7 8 6 Br 0.000000 7 Cl 3.812571 0.000000 8 Al 2.274748 2.093707 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.946330 -1.318518 0.000000 2 17 0 -0.000511 0.000143 1.627410 3 17 0 -0.000511 0.000143 -1.627410 4 17 0 -3.024906 -1.067487 0.000000 5 35 0 0.001430 -3.386271 0.000000 6 35 0 -0.000511 3.386861 0.000000 7 17 0 3.024364 1.066122 0.000000 8 13 0 0.945904 1.318341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891585 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9348695876 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000437 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41631610 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.000002697 -0.000015725 -0.000008554 2 17 0.000001633 -0.000006727 0.000018640 3 17 0.000000088 0.000012214 -0.000015690 4 17 0.000003826 0.000018714 0.000010153 5 35 -0.000015068 -0.000003962 -0.000001508 6 35 -0.000011438 -0.000019626 -0.000010313 7 17 -0.000004603 -0.000013327 -0.000007145 8 13 0.000028259 0.000028439 0.000014418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028439 RMS 0.000013722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022384 RMS 0.000008433 Search for a local minimum. Step number 11 out of a maximum of 44 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 5 6 7 8 9 10 11 DE= -2.05D-07 DEPred=-8.07D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 4.28D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.06464 0.07675 0.11922 0.12717 Eigenvalues --- 0.13630 0.13831 0.13831 0.13895 0.13896 Eigenvalues --- 0.16216 0.16825 0.17088 0.17145 0.17842 Eigenvalues --- 0.18494 0.19125 0.20833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.71278129D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06008 0.03523 -0.14102 0.09607 -0.05036 Iteration 1 RMS(Cart)= 0.00048253 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000794 ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34304 0.00001 0.00006 0.00004 0.00011 4.34315 R2 4.34304 0.00001 0.00006 0.00004 0.00011 4.34315 R3 3.95648 0.00002 -0.00002 0.00012 0.00010 3.95658 R4 4.29839 0.00001 0.00010 -0.00004 0.00006 4.29845 R5 4.34300 0.00001 0.00006 0.00005 0.00012 4.34312 R6 4.34300 0.00001 0.00006 0.00005 0.00012 4.34312 R7 4.29865 -0.00002 -0.00007 -0.00010 -0.00017 4.29849 R8 3.95653 0.00001 -0.00003 0.00009 0.00006 3.95659 A1 1.57364 0.00000 -0.00003 0.00005 -0.00001 1.57363 A2 1.91748 -0.00001 -0.00007 -0.00005 -0.00012 1.91736 A3 1.92849 0.00001 0.00002 0.00006 0.00009 1.92858 A4 1.91748 -0.00001 -0.00007 -0.00005 -0.00012 1.91736 A5 1.92849 0.00001 0.00002 0.00006 0.00009 1.92858 A6 2.12076 0.00000 0.00009 -0.00004 0.00005 2.12081 A7 1.56794 0.00000 0.00008 -0.00004 0.00001 1.56795 A8 1.56794 0.00000 0.00008 -0.00004 0.00001 1.56795 A9 1.57366 0.00000 -0.00003 0.00004 -0.00001 1.57365 A10 1.92863 0.00000 -0.00004 0.00003 -0.00001 1.92862 A11 1.91740 0.00000 -0.00001 -0.00004 -0.00004 1.91736 A12 1.92863 0.00000 -0.00004 0.00003 -0.00001 1.92862 A13 1.91740 0.00000 -0.00001 -0.00004 -0.00004 1.91736 A14 2.12066 0.00001 0.00010 -0.00001 0.00009 2.12074 D1 -0.00033 0.00000 0.00029 0.00006 0.00035 0.00002 D2 -1.94186 0.00001 0.00039 0.00010 0.00049 -1.94137 D3 1.95469 0.00001 0.00031 0.00015 0.00046 1.95514 D4 0.00033 0.00000 -0.00029 -0.00006 -0.00035 -0.00002 D5 1.94186 -0.00001 -0.00039 -0.00010 -0.00049 1.94137 D6 -1.95469 -0.00001 -0.00031 -0.00015 -0.00046 -1.95514 D7 0.00033 0.00000 -0.00029 -0.00006 -0.00035 -0.00002 D8 1.95552 0.00000 -0.00036 0.00000 -0.00036 1.95515 D9 -1.94112 0.00001 -0.00027 -0.00002 -0.00029 -1.94141 D10 -0.00033 0.00000 0.00029 0.00006 0.00035 0.00002 D11 -1.95552 0.00000 0.00036 0.00000 0.00036 -1.95515 D12 1.94112 -0.00001 0.00027 0.00002 0.00029 1.94141 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001268 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.142040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0937 -DE/DX = 0.0 ! ! R4 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,8) 2.2982 -DE/DX = 0.0 ! ! R6 R(3,8) 2.2982 -DE/DX = 0.0 ! ! R7 R(6,8) 2.2747 -DE/DX = 0.0 ! ! R8 R(7,8) 2.0937 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.163 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8633 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4943 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8633 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4943 -DE/DX = 0.0 ! ! A6 A(4,1,5) 121.5108 -DE/DX = 0.0 ! ! A7 A(1,2,8) 89.8365 -DE/DX = 0.0 ! ! A8 A(1,3,8) 89.8365 -DE/DX = 0.0 ! ! A9 A(2,8,3) 90.164 -DE/DX = 0.0 ! ! A10 A(2,8,6) 110.5021 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.8592 -DE/DX = 0.0 ! ! A12 A(3,8,6) 110.5021 -DE/DX = 0.0 ! ! A13 A(3,8,7) 109.8592 -DE/DX = 0.0 ! ! A14 A(6,8,7) 121.5046 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -0.0188 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -111.2603 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 111.9954 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) 0.0188 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 111.2603 -DE/DX = 0.0 ! ! D6 D(5,1,3,8) -111.9954 -DE/DX = 0.0 ! ! D7 D(1,2,8,3) 0.0188 -DE/DX = 0.0 ! ! D8 D(1,2,8,6) 112.043 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) -111.218 -DE/DX = 0.0 ! ! D10 D(1,3,8,2) -0.0188 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) -112.043 -DE/DX = 0.0 ! ! D12 D(1,3,8,7) 111.218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.673410 0.523729 0.291565 2 17 0 0.003338 -0.379670 1.577757 3 17 0 -0.124879 1.191409 -1.269895 4 17 0 -2.482835 2.198735 1.252128 5 35 0 -3.000585 -1.118347 -0.554629 6 35 0 2.880268 1.928765 0.861705 7 17 0 2.360097 -1.388099 -0.944821 8 13 0 1.551762 0.287354 0.015939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298239 0.000000 3 Cl 2.298239 3.254820 0.000000 4 Cl 2.093680 3.596562 3.596562 0.000000 5 Br 2.274610 3.757162 3.757162 3.812541 0.000000 6 Br 4.799497 3.757436 3.757436 5.384068 6.773133 7 Cl 4.631729 3.596476 3.596476 6.414511 5.381629 8 Al 3.245547 2.298219 2.298219 4.632441 4.798480 6 7 8 6 Br 0.000000 7 Cl 3.812571 0.000000 8 Al 2.274748 2.093707 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.946330 -1.318518 0.000000 2 17 0 -0.000511 0.000143 1.627410 3 17 0 -0.000511 0.000143 -1.627410 4 17 0 -3.024906 -1.067487 0.000000 5 35 0 0.001430 -3.386271 0.000000 6 35 0 -0.000511 3.386861 0.000000 7 17 0 3.024364 1.066122 0.000000 8 13 0 0.945904 1.318341 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52748 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23064 -7.23063 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83731 -0.83557 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35667 -0.35274 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04770 -0.03206 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05050 0.08435 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19610 0.27903 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37261 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43372 0.44139 0.47423 0.47872 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53265 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54348 0.55210 0.55376 0.58853 0.61789 Alpha virt. eigenvalues -- 0.61942 0.63474 0.63956 0.64573 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68869 0.74327 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84458 0.84681 0.84804 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86736 0.89812 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06562 1.09200 Alpha virt. eigenvalues -- 1.14459 1.25526 1.25849 19.29840 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 0.199118 0.199118 0.419942 0.448376 -0.001684 2 Cl 0.199118 16.883979 -0.050007 -0.018494 -0.018029 -0.018019 3 Cl 0.199118 -0.050007 16.883979 -0.018494 -0.018029 -0.018019 4 Cl 0.419942 -0.018494 -0.018494 16.822841 -0.017318 0.000002 5 Br 0.448376 -0.018029 -0.018029 -0.017318 6.756482 -0.000003 6 Br -0.001684 -0.018019 -0.018019 0.000002 -0.000003 6.756565 7 Cl -0.004649 -0.018498 -0.018498 -0.000003 0.000002 -0.017318 8 Al -0.044287 0.199114 0.199114 -0.004649 -0.001674 0.448346 7 8 1 Al -0.004649 -0.044287 2 Cl -0.018498 0.199114 3 Cl -0.018498 0.199114 4 Cl -0.000003 -0.004649 5 Br 0.000002 -0.001674 6 Br -0.017318 0.448346 7 Cl 16.822894 0.419927 8 Al 0.419927 11.291247 Mulliken charges: 1 1 Al 0.492823 2 Cl -0.159164 3 Cl -0.159164 4 Cl -0.183826 5 Br -0.149806 6 Br -0.149870 7 Cl -0.183855 8 Al 0.492862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492823 2 Cl -0.159164 3 Cl -0.159164 4 Cl -0.183826 5 Br -0.149806 6 Br -0.149870 7 Cl -0.183855 8 Al 0.492862 Electronic spatial extent (au): = 2637.0473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= -0.0003 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8523 YY= -116.6782 ZZ= -102.9078 XY= -0.8453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3729 YY= -5.1988 ZZ= 8.5716 XY= -0.8453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0354 YYY= 0.0054 ZZZ= 0.0000 XYY= 0.0094 XXY= 0.0088 XXZ= 0.0000 XZZ= 0.0092 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9603 YYYY= -2782.1167 ZZZZ= -521.4499 XXXY= -371.1332 XXXZ= 0.0000 YYYX= -363.3565 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8045 XXZZ= -364.0360 YYZZ= -530.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.7646 N-N= 8.239348695876D+02 E-N=-7.231297674173D+03 KE= 2.329924363838D+03 Symmetry A' KE= 1.735906743743D+03 Symmetry A" KE= 5.940176200942D+02 1\1\GINC-CX1-133-1-19\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-May-201 8\0\\# opt b3lyp/gen geom=connectivity pseudo=read\\trans optimisation \\0,1\Al,-1.6734098669,0.5237290907,0.2915646877\Cl,0.0033381096,-0.37 96695989,1.5777565131\Cl,-0.1248790956,1.1914094205,-1.269895465\Cl,-2 .4828346203,2.1987354086,1.2521278057\Br,-3.0005852896,-1.118346996,-0 .5546288019\Br,2.8802680286,1.9287648808,0.8617054249\Cl,2.3600971656, -1.3880987246,-0.9448214983\Al,1.5517619659,0.2873539626,0.0159388285\ \Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4163161\RMSD=8.920e-09\R MSF=1.372e-05\Dipole=-0.0003427,0.0003456,0.0002061\Quadrupole=-4.0571 197,-0.2882858,4.3454055,-0.428485,0.2332131,-3.6556906\PG=CS [SG(Al2B r2Cl2),X(Cl2)]\\@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 4 minutes 39.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 14:15:56 2018.