Entering Link 1 = C:\G03W\l1.exe PID= 324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** ------------------------------------------------ # opt(maxcycle=50) b3lyp/6-31g geom=connectivity ------------------------------------------------ 1/6=50,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=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; 1/6=50,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Al2Cl4Br2 bridge opt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.6177 0.4141 0.9384 Al 1.6175 -0.4139 -0.9385 Cl -2.6055 2.3351 0.705 Cl 2.5477 1.0167 -2.2832 Cl -2.548 -1.018 2.2816 Cl 2.6062 -2.3342 -0.7032 Br -0.5918 -0.4061 -0.8407 Br 0.5915 0.4062 0.8406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1727 estimate D2E/DX2 ! ! R2 R(1,5) 2.1727 estimate D2E/DX2 ! ! R3 R(1,7) 2.2114 estimate D2E/DX2 ! ! R4 R(1,8) 2.2114 estimate D2E/DX2 ! ! R5 R(2,4) 2.1726 estimate D2E/DX2 ! ! R6 R(2,6) 2.1727 estimate D2E/DX2 ! ! R7 R(2,7) 2.2115 estimate D2E/DX2 ! ! R8 R(2,8) 2.2114 estimate D2E/DX2 ! ! R9 R(7,8) 2.2106 estimate D2E/DX2 ! ! A1 A(3,1,5) 117.0347 estimate D2E/DX2 ! ! A2 A(3,1,7) 116.8992 estimate D2E/DX2 ! ! A3 A(3,1,8) 116.9112 estimate D2E/DX2 ! ! A4 A(5,1,7) 116.8418 estimate D2E/DX2 ! ! A5 A(5,1,8) 116.9199 estimate D2E/DX2 ! ! A6 A(4,2,6) 117.0128 estimate D2E/DX2 ! ! A7 A(4,2,7) 116.9223 estimate D2E/DX2 ! ! A8 A(4,2,8) 116.897 estimate D2E/DX2 ! ! A9 A(6,2,7) 116.9328 estimate D2E/DX2 ! ! A10 A(6,2,8) 116.8574 estimate D2E/DX2 ! ! A11 A(1,7,2) 120.0224 estimate D2E/DX2 ! ! A12 A(1,8,2) 120.0265 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 107.0349 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -107.0765 estimate D2E/DX2 ! ! D3 D(3,1,8,2) -107.0151 estimate D2E/DX2 ! ! D4 D(5,1,8,2) 106.9471 estimate D2E/DX2 ! ! D5 D(4,2,7,1) -107.0068 estimate D2E/DX2 ! ! D6 D(6,2,7,1) 106.9596 estimate D2E/DX2 ! ! D7 D(4,2,8,1) 107.0488 estimate D2E/DX2 ! ! D8 D(6,2,8,1) -107.0845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.617700 0.414100 0.938400 2 13 0 1.617500 -0.413900 -0.938500 3 17 0 -2.605500 2.335100 0.705000 4 17 0 2.547700 1.016700 -2.283200 5 17 0 -2.548000 -1.018000 2.281600 6 17 0 2.606200 -2.334200 -0.703200 7 35 0 -0.591800 -0.406100 -0.840700 8 35 0 0.591500 0.406200 0.840600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.830778 0.000000 3 Cl 2.172663 5.300172 0.000000 4 Cl 5.300226 2.172581 6.101065 0.000000 5 Cl 2.172684 5.299563 3.705706 7.137476 0.000000 6 Cl 5.299937 2.172659 7.137731 3.705179 6.099770 7 Br 2.211424 2.211477 3.736088 3.736526 3.734956 8 Br 2.211378 2.211433 3.736288 3.735981 3.736481 6 7 8 6 Cl 0.000000 7 Br 3.736801 0.000000 8 Br 3.735255 2.210611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.915443 -0.000100 -0.000971 2 13 0 1.915334 -0.000126 0.001024 3 17 0 -3.050538 -1.852672 -0.000962 4 17 0 3.050526 -1.852543 0.000953 5 17 0 -3.049660 1.853033 0.000845 6 17 0 3.050109 1.852636 -0.001170 7 35 0 -0.000661 0.000060 1.105377 8 35 0 0.000489 -0.000197 -1.105234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7509770 0.2986568 0.2553094 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1905.4177288779 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -7468.77973046 A.U. after 12 cycles Convg = 0.7666D-08 -V/T = 2.0033 S**2 = 0.0000 ********************************************************************** 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) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.84413-482.84395-101.55758-101.55757-101.55756 Alpha occ. eigenvalues -- -101.55755 -61.83079 -61.82806 -56.37119 -56.37059 Alpha occ. eigenvalues -- -56.36823 -56.36820 -56.36777 -56.36776 -56.22148 Alpha occ. eigenvalues -- -56.22147 -9.49144 -9.49142 -9.49141 -9.49140 Alpha occ. eigenvalues -- -8.61736 -8.61581 -7.25262 -7.25261 -7.25260 Alpha occ. eigenvalues -- -7.25259 -7.24515 -7.24514 -7.24512 -7.24512 Alpha occ. eigenvalues -- -7.24485 -7.24484 -7.24482 -7.24482 -6.58035 Alpha occ. eigenvalues -- -6.58029 -6.57245 -6.57232 -6.56771 -6.56767 Alpha occ. eigenvalues -- -4.31990 -4.31988 -2.87449 -2.87448 -2.87149 Alpha occ. eigenvalues -- -2.87148 -2.87021 -2.87020 -2.69798 -2.69702 Alpha occ. eigenvalues -- -2.69668 -2.69590 -2.69207 -2.69184 -2.68639 Alpha occ. eigenvalues -- -2.68599 -2.68571 -2.68550 -1.02776 -0.86278 Alpha occ. eigenvalues -- -0.86017 -0.85061 -0.85050 -0.81877 -0.63015 Alpha occ. eigenvalues -- -0.49349 -0.48591 -0.46991 -0.46954 -0.44448 Alpha occ. eigenvalues -- -0.41939 -0.39938 -0.37566 -0.37386 -0.36763 Alpha occ. eigenvalues -- -0.36610 -0.36310 -0.35819 -0.35365 -0.35143 Alpha occ. eigenvalues -- -0.34770 -0.24647 Alpha virt. eigenvalues -- -0.14631 -0.08179 -0.05530 -0.02172 -0.00033 Alpha virt. eigenvalues -- 0.02740 0.04368 0.04460 0.04843 0.12185 Alpha virt. eigenvalues -- 0.12448 0.13623 0.13711 0.14016 0.14289 Alpha virt. eigenvalues -- 0.16540 0.38061 0.38710 0.40162 0.40654 Alpha virt. eigenvalues -- 0.42181 0.42534 0.43114 0.45082 0.49768 Alpha virt. eigenvalues -- 0.51293 0.51325 0.51584 0.52786 0.54118 Alpha virt. eigenvalues -- 0.57273 0.57374 0.58133 0.62419 0.63793 Alpha virt. eigenvalues -- 0.65817 0.66805 0.73093 0.77180 0.80128 Alpha virt. eigenvalues -- 6.84473 7.06560 43.90411 45.62044 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.492895 -0.021447 0.341386 -0.005196 0.341421 -0.005197 2 Al -0.021447 11.492895 -0.005195 0.341405 -0.005199 0.341418 3 Cl 0.341386 -0.005195 16.971068 0.000013 -0.029344 -0.000001 4 Cl -0.005196 0.341405 0.000013 16.971056 -0.000001 -0.029382 5 Cl 0.341421 -0.005199 -0.029344 -0.000001 16.971110 0.000013 6 Cl -0.005197 0.341418 -0.000001 -0.029382 0.000013 16.971105 7 Br 0.081994 0.082236 -0.022518 -0.022512 -0.022593 -0.022488 8 Br 0.082226 0.081959 -0.022526 -0.022525 -0.022505 -0.022574 7 8 1 Al 0.081994 0.082226 2 Al 0.082236 0.081959 3 Cl -0.022518 -0.022526 4 Cl -0.022512 -0.022525 5 Cl -0.022593 -0.022505 6 Cl -0.022488 -0.022574 7 Br 36.462820 -1.310770 8 Br -1.310770 36.462853 Mulliken atomic charges: 1 1 Al 0.691918 2 Al 0.691929 3 Cl -0.232884 4 Cl -0.232859 5 Cl -0.232902 6 Cl -0.232893 7 Br -0.226170 8 Br -0.226139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.691918 2 Al 0.691929 3 Cl -0.232884 4 Cl -0.232859 5 Cl -0.232902 6 Cl -0.232893 7 Br -0.226170 8 Br -0.226139 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4015.5011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0021 Z= 0.0005 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.7250 YY= -125.7034 ZZ= -117.7125 XY= 0.0004 XZ= 0.0213 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6781 YY= -1.6564 ZZ= 6.3344 XY= 0.0004 XZ= 0.0213 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0208 YYY= -0.0085 ZZZ= 0.0019 XYY= 0.0024 XXY= -0.0025 XXZ= 0.0055 XZZ= -0.0006 YZZ= -0.0011 YYZ= 0.0015 XYZ= 0.0233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3817.1828 YYYY= -1228.6525 ZZZZ= -453.3896 XXXY= -0.0053 XXXZ= -0.0138 YYYX= 0.0056 YYYZ= 0.0064 ZZZX= 0.0124 ZZZY= 0.0036 XXYY= -890.4631 XXZZ= -645.8622 YYZZ= -276.6344 XXYZ= 0.0078 YYXZ= -0.0462 ZZXY= -0.0001 N-N= 1.905417728878D+03 E-N=-2.161703225436D+04 KE= 7.444369461894D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.081153802 0.020747709 0.047055791 2 13 0.081123444 -0.020767371 -0.047031934 3 17 0.002071653 -0.000591746 -0.001154232 4 17 -0.002067822 0.000476995 0.001200899 5 17 0.002067092 -0.000445127 -0.001206089 6 17 -0.002078223 0.000576537 0.001148078 7 35 -0.249511730 -0.171345090 -0.354667702 8 35 0.249549388 0.171348093 0.354655189 ------------------------------------------------------------------- Cartesian Forces: Max 0.354667702 RMS 0.137431583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.355681582 RMS 0.074597178 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02735 0.08679 0.08679 0.08679 0.08680 Eigenvalues --- 0.13131 0.13273 0.13493 0.16274 0.16865 Eigenvalues --- 0.17223 0.20492 0.20493 0.20493 0.20498 Eigenvalues --- 0.20875 0.21582 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24773200D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02753663 RMS(Int)= 0.01086973 Iteration 2 RMS(Cart)= 0.00965475 RMS(Int)= 0.00013273 Iteration 3 RMS(Cart)= 0.00004768 RMS(Int)= 0.00012634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10574 -0.00134 0.00000 -0.00094 -0.00094 4.10480 R2 4.10578 -0.00134 0.00000 -0.00094 -0.00094 4.10484 R3 4.17899 0.06716 0.00000 0.05497 0.05492 4.23390 R4 4.17890 0.06711 0.00000 0.05492 0.05487 4.23377 R5 4.10558 -0.00131 0.00000 -0.00092 -0.00092 4.10466 R6 4.10573 -0.00133 0.00000 -0.00093 -0.00093 4.10480 R7 4.17909 0.06708 0.00000 0.05490 0.05485 4.23394 R8 4.17900 0.06715 0.00000 0.05496 0.05491 4.23391 R9 4.17745 0.35568 0.00000 0.26306 0.26324 4.44069 A1 2.04264 0.00641 0.00000 0.00114 0.00087 2.04352 A2 2.04028 -0.01433 0.00000 -0.00889 -0.00893 2.03135 A3 2.04049 -0.01434 0.00000 -0.00890 -0.00894 2.03154 A4 2.03927 -0.01434 0.00000 -0.00889 -0.00893 2.03035 A5 2.04064 -0.01428 0.00000 -0.00887 -0.00891 2.03173 A6 2.04226 0.00644 0.00000 0.00116 0.00089 2.04315 A7 2.04068 -0.01434 0.00000 -0.00891 -0.00895 2.03173 A8 2.04024 -0.01435 0.00000 -0.00890 -0.00894 2.03130 A9 2.04086 -0.01430 0.00000 -0.00889 -0.00893 2.03193 A10 2.03955 -0.01436 0.00000 -0.00890 -0.00894 2.03061 A11 2.09479 -0.07972 0.00000 -0.05750 -0.05730 2.03749 A12 2.09486 -0.07974 0.00000 -0.05751 -0.05731 2.03755 D1 1.86811 0.01730 0.00000 0.01356 0.01341 1.88152 D2 -1.86884 -0.01726 0.00000 -0.01352 -0.01337 -1.88221 D3 -1.86777 -0.01734 0.00000 -0.01361 -0.01346 -1.88122 D4 1.86658 0.01738 0.00000 0.01365 0.01350 1.88007 D5 -1.86762 -0.01735 0.00000 -0.01362 -0.01347 -1.88109 D6 1.86680 0.01738 0.00000 0.01365 0.01350 1.88029 D7 1.86835 0.01728 0.00000 0.01355 0.01340 1.88175 D8 -1.86898 -0.01725 0.00000 -0.01352 -0.01337 -1.88235 Item Value Threshold Converged? Maximum Force 0.355682 0.000450 NO RMS Force 0.074597 0.000300 NO Maximum Displacement 0.100148 0.001800 NO RMS Displacement 0.035320 0.001200 NO Predicted change in Energy=-1.126989D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.611192 0.412418 0.934600 2 13 0 1.610999 -0.412223 -0.934695 3 17 0 -2.598067 2.333265 0.700652 4 17 0 2.540256 1.018686 -2.278932 5 17 0 -2.540572 -1.019947 2.277353 6 17 0 2.598757 -2.332388 -0.698890 7 35 0 -0.629044 -0.431705 -0.893683 8 35 0 0.628763 0.431794 0.893596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.815339 0.000000 3 Cl 2.172167 5.284723 0.000000 4 Cl 5.284778 2.172094 6.083454 0.000000 5 Cl 2.172188 5.284139 3.705850 7.122540 0.000000 6 Cl 5.284498 2.172166 7.122781 3.705354 6.082206 7 Br 2.240486 2.240503 3.750202 3.750602 3.749058 8 Br 2.240415 2.240491 3.750367 3.750091 3.750603 6 7 8 6 Cl 0.000000 7 Br 3.750899 0.000000 8 Br 3.749345 2.349909 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.907723 -0.000100 -0.000946 2 13 0 1.907616 -0.000123 0.000997 3 17 0 -3.041733 -1.852754 -0.000946 4 17 0 3.041720 -1.852634 0.000983 5 17 0 -3.040890 1.853096 0.000797 6 17 0 3.041316 1.852719 -0.001140 7 35 0 -0.000662 0.000083 1.175020 8 35 0 0.000500 -0.000208 -1.174890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7239652 0.2958625 0.2564812 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1880.4866794773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7468.88324974 A.U. after 12 cycles Convg = 0.2600D-08 -V/T = 2.0034 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.066639521 0.017031391 0.038633305 2 13 0.066616056 -0.017052371 -0.038613208 3 17 0.001539156 -0.000018209 -0.001057899 4 17 -0.001551196 0.000780751 0.000692208 5 17 0.001550170 -0.000751156 -0.000696349 6 17 -0.001545670 0.000004433 0.001051795 7 35 -0.184108010 -0.126442325 -0.261729181 8 35 0.184139016 0.126447486 0.261719328 ------------------------------------------------------------------- Cartesian Forces: Max 0.261729181 RMS 0.101905911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.257396874 RMS 0.054579875 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.19D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.03036795 RMS(Int)= 0.02947537 Iteration 2 RMS(Cart)= 0.02642422 RMS(Int)= 0.00049900 Iteration 3 RMS(Cart)= 0.00036028 RMS(Int)= 0.00040220 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10480 -0.00060 -0.00133 0.00000 -0.00133 4.10347 R2 4.10484 -0.00060 -0.00132 0.00000 -0.00132 4.10352 R3 4.23390 0.05479 0.07767 0.00000 0.07752 4.31143 R4 4.23377 0.05475 0.07760 0.00000 0.07745 4.31122 R5 4.10466 -0.00058 -0.00130 0.00000 -0.00130 4.10336 R6 4.10480 -0.00059 -0.00132 0.00000 -0.00132 4.10348 R7 4.23394 0.05472 0.07757 0.00000 0.07742 4.31136 R8 4.23391 0.05478 0.07766 0.00000 0.07751 4.31142 R9 4.44069 0.25740 0.37228 0.00000 0.37280 4.81349 A1 2.04352 0.00509 0.00124 0.00000 0.00034 2.04386 A2 2.03135 -0.01054 -0.01263 0.00000 -0.01278 2.01857 A3 2.03154 -0.01056 -0.01265 0.00000 -0.01280 2.01874 A4 2.03035 -0.01053 -0.01263 0.00000 -0.01277 2.01757 A5 2.03173 -0.01051 -0.01260 0.00000 -0.01276 2.01897 A6 2.04315 0.00512 0.00126 0.00000 0.00037 2.04351 A7 2.03173 -0.01056 -0.01266 0.00000 -0.01281 2.01892 A8 2.03130 -0.01055 -0.01264 0.00000 -0.01279 2.01851 A9 2.03193 -0.01054 -0.01263 0.00000 -0.01278 2.01915 A10 2.03061 -0.01055 -0.01264 0.00000 -0.01279 2.01782 A11 2.03749 -0.05546 -0.08103 0.00000 -0.08043 1.95706 A12 2.03755 -0.05547 -0.08105 0.00000 -0.08044 1.95711 D1 1.88152 0.01141 0.01897 0.00000 0.01849 1.90001 D2 -1.88221 -0.01138 -0.01891 0.00000 -0.01844 -1.90065 D3 -1.88122 -0.01145 -0.01903 0.00000 -0.01855 -1.89977 D4 1.88007 0.01149 0.01909 0.00000 0.01861 1.89868 D5 -1.88109 -0.01146 -0.01905 0.00000 -0.01857 -1.89966 D6 1.88029 0.01149 0.01909 0.00000 0.01861 1.89890 D7 1.88175 0.01140 0.01895 0.00000 0.01847 1.90023 D8 -1.88235 -0.01137 -0.01891 0.00000 -0.01843 -1.90078 Item Value Threshold Converged? Maximum Force 0.257397 0.000450 NO RMS Force 0.054580 0.000300 NO Maximum Displacement 0.141833 0.001800 NO RMS Displacement 0.050672 0.001200 NO Predicted change in Energy=-9.236186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.598736 0.409208 0.927341 2 13 0 1.598552 -0.409019 -0.927429 3 17 0 -2.584993 2.329559 0.693240 4 17 0 2.527184 1.021686 -2.271201 5 17 0 -2.527523 -1.022896 2.269650 6 17 0 2.585670 -2.328713 -0.691530 7 35 0 -0.681787 -0.467967 -0.968721 8 35 0 0.681533 0.468042 0.968650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.785805 0.000000 3 Cl 2.171464 5.256276 0.000000 4 Cl 5.256331 2.171405 6.052504 0.000000 5 Cl 2.171488 5.255726 3.705041 7.095753 0.000000 6 Cl 5.256064 2.171469 7.095975 3.704586 6.051322 7 Br 2.281509 2.281474 3.769677 3.770015 3.768519 8 Br 2.281402 2.281508 3.769786 3.769561 3.770084 6 7 8 6 Cl 0.000000 7 Br 3.770343 0.000000 8 Br 3.768790 2.547187 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.892954 -0.000099 -0.000910 2 13 0 1.892850 -0.000118 0.000957 3 17 0 -3.026258 -1.852363 -0.000918 4 17 0 3.026246 -1.852256 0.001033 5 17 0 -3.025463 1.852677 0.000723 6 17 0 3.025858 1.852330 -0.001106 7 35 0 -0.000660 0.000122 1.273650 8 35 0 0.000512 -0.000230 -1.273537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6866680 0.2921049 0.2586275 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1849.0984251602 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7468.98347988 A.U. after 12 cycles Convg = 0.3378D-08 -V/T = 2.0034 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.049521112 0.012648318 0.028700114 2 13 0.049505964 -0.012670796 -0.028684120 3 17 0.000985772 0.000733081 -0.001033357 4 17 -0.001019944 0.001252719 0.000092677 5 17 0.001018793 -0.001226145 -0.000095280 6 17 -0.000992344 -0.000744917 0.001027173 7 35 -0.118697495 -0.081528606 -0.168767830 8 35 0.118720366 0.081536347 0.168760624 ------------------------------------------------------------------- Cartesian Forces: Max 0.168767830 RMS 0.066245114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160505510 RMS 0.034776693 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.03012491 RMS(Int)= 0.02955082 Iteration 2 RMS(Cart)= 0.02754348 RMS(Int)= 0.00051986 Iteration 3 RMS(Cart)= 0.00037978 RMS(Int)= 0.00042346 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10347 0.00031 -0.00133 0.00000 -0.00133 4.10214 R2 4.10352 0.00031 -0.00132 0.00000 -0.00132 4.10219 R3 4.31143 0.04048 0.07752 0.00000 0.07739 4.38881 R4 4.31122 0.04045 0.07746 0.00000 0.07732 4.38854 R5 4.10336 0.00033 -0.00130 0.00000 -0.00130 4.10206 R6 4.10348 0.00032 -0.00132 0.00000 -0.00132 4.10216 R7 4.31136 0.04043 0.07743 0.00000 0.07729 4.38865 R8 4.31142 0.04048 0.07751 0.00000 0.07737 4.38880 R9 4.81349 0.16051 0.37281 0.00000 0.37328 5.18676 A1 2.04386 0.00399 0.00034 0.00000 -0.00067 2.04318 A2 2.01857 -0.00678 -0.01278 0.00000 -0.01299 2.00558 A3 2.01874 -0.00679 -0.01280 0.00000 -0.01302 2.00572 A4 2.01757 -0.00676 -0.01277 0.00000 -0.01298 2.00460 A5 2.01897 -0.00677 -0.01276 0.00000 -0.01297 2.00600 A6 2.04351 0.00401 0.00037 0.00000 -0.00065 2.04286 A7 2.01892 -0.00680 -0.01281 0.00000 -0.01302 2.00590 A8 2.01851 -0.00678 -0.01279 0.00000 -0.01299 2.00552 A9 2.01915 -0.00679 -0.01278 0.00000 -0.01300 2.00616 A10 2.01782 -0.00677 -0.01279 0.00000 -0.01299 2.00482 A11 1.95706 -0.03224 -0.08043 0.00000 -0.07989 1.87717 A12 1.95711 -0.03225 -0.08044 0.00000 -0.07990 1.87721 D1 1.90001 0.00594 0.01849 0.00000 0.01801 1.91802 D2 -1.90065 -0.00591 -0.01844 0.00000 -0.01795 -1.91860 D3 -1.89977 -0.00597 -0.01855 0.00000 -0.01807 -1.91784 D4 1.89868 0.00600 0.01861 0.00000 0.01812 1.91680 D5 -1.89966 -0.00598 -0.01857 0.00000 -0.01808 -1.91773 D6 1.89890 0.00600 0.01861 0.00000 0.01812 1.91702 D7 1.90023 0.00593 0.01848 0.00000 0.01799 1.91822 D8 -1.90078 -0.00590 -0.01843 0.00000 -0.01795 -1.91873 Item Value Threshold Converged? Maximum Force 0.160506 0.000450 NO RMS Force 0.034777 0.000300 NO Maximum Displacement 0.142016 0.001800 NO RMS Displacement 0.051719 0.001200 NO Predicted change in Energy=-5.639683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.582404 0.405007 0.917834 2 13 0 1.582229 -0.404825 -0.917916 3 17 0 -2.568829 2.324545 0.684291 4 17 0 2.511039 1.024952 -2.261440 5 17 0 -2.511401 -1.026111 2.259917 6 17 0 2.569494 -2.323730 -0.682629 7 35 0 -0.734594 -0.504276 -1.043859 8 35 0 0.734365 0.504337 1.043802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.747093 0.000000 3 Cl 2.170762 5.219943 0.000000 4 Cl 5.220000 2.170717 6.014261 0.000000 5 Cl 2.170787 5.219427 3.703079 7.062184 0.000000 6 Cl 5.219746 2.170771 7.062386 3.702666 6.013142 7 Br 2.322459 2.322373 3.788555 3.788823 3.787386 8 Br 2.322317 2.322453 3.788601 3.788435 3.788958 6 7 8 6 Cl 0.000000 7 Br 3.789181 0.000000 8 Br 3.787641 2.744717 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.873598 -0.000099 -0.000873 2 13 0 1.873495 -0.000113 0.000917 3 17 0 -3.007136 -1.851395 -0.000877 4 17 0 3.007125 -1.851300 0.001097 5 17 0 -3.006389 1.851684 0.000636 6 17 0 3.006753 1.851365 -0.001088 7 35 0 -0.000654 0.000174 1.372407 8 35 0 0.000520 -0.000267 -1.372310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6506481 0.2885705 0.2613774 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1821.5208460288 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.04692276 A.U. after 10 cycles Convg = 0.6459D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.035739632 0.009120292 0.020704804 2 13 0.035731414 -0.009143642 -0.020691749 3 17 0.000649347 0.001391547 -0.001116697 4 17 -0.000704403 0.001742604 -0.000363784 5 17 0.000703412 -0.001718861 0.000362829 6 17 -0.000656232 -0.001401574 0.001110181 7 35 -0.076276879 -0.052396871 -0.108471604 8 35 0.076292974 0.052406505 0.108466021 ------------------------------------------------------------------- Cartesian Forces: Max 0.108471604 RMS 0.042940743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.099360429 RMS 0.022129490 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.02999714 RMS(Int)= 0.02960483 Iteration 2 RMS(Cart)= 0.02871530 RMS(Int)= 0.00049032 Iteration 3 RMS(Cart)= 0.00040128 RMS(Int)= 0.00038169 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10214 0.00106 -0.00133 0.00000 -0.00133 4.10082 R2 4.10219 0.00106 -0.00132 0.00000 -0.00132 4.10087 R3 4.38881 0.02921 0.07739 0.00000 0.07729 4.46610 R4 4.38854 0.02919 0.07732 0.00000 0.07723 4.46577 R5 4.10206 0.00107 -0.00130 0.00000 -0.00130 4.10076 R6 4.10216 0.00106 -0.00132 0.00000 -0.00132 4.10085 R7 4.38865 0.02917 0.07729 0.00000 0.07719 4.46584 R8 4.38880 0.02921 0.07738 0.00000 0.07728 4.46608 R9 5.18676 0.09936 0.37329 0.00000 0.37359 5.56036 A1 2.04318 0.00357 -0.00067 0.00000 -0.00166 2.04152 A2 2.00558 -0.00447 -0.01299 0.00000 -0.01323 1.99235 A3 2.00572 -0.00449 -0.01302 0.00000 -0.01327 1.99245 A4 2.00460 -0.00444 -0.01298 0.00000 -0.01322 1.99137 A5 2.00600 -0.00448 -0.01297 0.00000 -0.01323 1.99277 A6 2.04286 0.00359 -0.00065 0.00000 -0.00164 2.04122 A7 2.00590 -0.00450 -0.01302 0.00000 -0.01328 1.99262 A8 2.00552 -0.00447 -0.01299 0.00000 -0.01324 1.99228 A9 2.00616 -0.00449 -0.01300 0.00000 -0.01325 1.99291 A10 2.00482 -0.00445 -0.01299 0.00000 -0.01324 1.99159 A11 1.87717 -0.01832 -0.07989 0.00000 -0.07953 1.79764 A12 1.87721 -0.01832 -0.07990 0.00000 -0.07954 1.79767 D1 1.91802 0.00270 0.01801 0.00000 0.01759 1.93561 D2 -1.91860 -0.00268 -0.01795 0.00000 -0.01754 -1.93614 D3 -1.91784 -0.00273 -0.01807 0.00000 -0.01765 -1.93549 D4 1.91680 0.00276 0.01812 0.00000 0.01770 1.93450 D5 -1.91773 -0.00273 -0.01808 0.00000 -0.01766 -1.93539 D6 1.91702 0.00275 0.01812 0.00000 0.01770 1.93472 D7 1.91822 0.00269 0.01799 0.00000 0.01757 1.93579 D8 -1.91873 -0.00267 -0.01795 0.00000 -0.01754 -1.93627 Item Value Threshold Converged? Maximum Force 0.099360 0.000450 NO RMS Force 0.022129 0.000300 NO Maximum Displacement 0.142139 0.001800 NO RMS Displacement 0.052991 0.001200 NO Predicted change in Energy=-3.527257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.562107 0.399792 0.906030 2 13 0 1.561939 -0.399617 -0.906104 3 17 0 -2.549460 2.318209 0.673729 4 17 0 2.491708 1.028528 -2.249590 5 17 0 -2.492092 -1.029639 2.248093 6 17 0 2.550114 -2.317424 -0.672113 7 35 0 -0.787442 -0.540615 -1.119063 8 35 0 0.787239 0.540665 1.119019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.698992 0.000000 3 Cl 2.170059 5.175525 0.000000 4 Cl 5.175583 2.170028 5.968454 0.000000 5 Cl 2.170087 5.175041 3.700000 7.021642 0.000000 6 Cl 5.175340 2.170074 7.021826 3.699627 5.967397 7 Br 2.363361 2.363223 3.806796 3.806984 3.805617 8 Br 2.363183 2.363348 3.806771 3.806672 3.807187 6 7 8 6 Cl 0.000000 7 Br 3.807373 0.000000 8 Br 3.805858 2.942414 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.849547 -0.000098 -0.000836 2 13 0 1.849445 -0.000107 0.000876 3 17 0 -2.984233 -1.849867 -0.000812 4 17 0 2.984221 -1.849785 0.001185 5 17 0 -2.983531 1.850133 0.000525 6 17 0 2.983866 1.849841 -0.001098 7 35 0 -0.000643 0.000249 1.471248 8 35 0 0.000524 -0.000329 -1.471166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6160868 0.2852552 0.2647740 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1797.1556873304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.08669609 A.U. after 12 cycles Convg = 0.3883D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.024866110 0.006337489 0.014398304 2 13 0.024863517 -0.006361084 -0.014387401 3 17 0.000505124 0.001974420 -0.001298818 4 17 -0.000580201 0.002255059 -0.000696573 5 17 0.000579608 -0.002233970 0.000697398 6 17 -0.000512575 -0.001982758 0.001291742 7 35 -0.048386959 -0.033241708 -0.068824483 8 35 0.048397597 0.033252552 0.068819832 ------------------------------------------------------------------- Cartesian Forces: Max 0.068824483 RMS 0.027478949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060637628 RMS 0.013961317 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.03001086 RMS(Int)= 0.02961967 Iteration 2 RMS(Cart)= 0.02992314 RMS(Int)= 0.00047358 Iteration 3 RMS(Cart)= 0.00042443 RMS(Int)= 0.00035448 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10082 0.00165 -0.00133 0.00000 -0.00133 4.09949 R2 4.10087 0.00165 -0.00132 0.00000 -0.00132 4.09955 R3 4.46610 0.02031 0.07729 0.00000 0.07725 4.54335 R4 4.46577 0.02029 0.07723 0.00000 0.07718 4.54295 R5 4.10076 0.00167 -0.00130 0.00000 -0.00130 4.09946 R6 4.10085 0.00166 -0.00132 0.00000 -0.00132 4.09953 R7 4.46584 0.02028 0.07720 0.00000 0.07715 4.54299 R8 4.46608 0.02031 0.07728 0.00000 0.07724 4.54332 R9 5.56036 0.06064 0.37360 0.00000 0.37375 5.93410 A1 2.04152 0.00370 -0.00166 0.00000 -0.00262 2.03890 A2 1.99235 -0.00316 -0.01323 0.00000 -0.01352 1.97883 A3 1.99245 -0.00317 -0.01327 0.00000 -0.01356 1.97889 A4 1.99137 -0.00312 -0.01322 0.00000 -0.01351 1.97786 A5 1.99277 -0.00317 -0.01323 0.00000 -0.01352 1.97925 A6 2.04122 0.00371 -0.00164 0.00000 -0.00260 2.03862 A7 1.99262 -0.00318 -0.01328 0.00000 -0.01357 1.97905 A8 1.99228 -0.00316 -0.01324 0.00000 -0.01353 1.97875 A9 1.99291 -0.00318 -0.01325 0.00000 -0.01355 1.97936 A10 1.99159 -0.00313 -0.01324 0.00000 -0.01352 1.97806 A11 1.79764 -0.01012 -0.07953 0.00000 -0.07935 1.71829 A12 1.79767 -0.01012 -0.07954 0.00000 -0.07936 1.71831 D1 1.93561 0.00073 0.01759 0.00000 0.01724 1.95285 D2 -1.93614 -0.00070 -0.01754 0.00000 -0.01719 -1.95333 D3 -1.93549 -0.00075 -0.01765 0.00000 -0.01729 -1.95278 D4 1.93450 0.00077 0.01770 0.00000 0.01734 1.95184 D5 -1.93539 -0.00075 -0.01766 0.00000 -0.01730 -1.95269 D6 1.93472 0.00077 0.01770 0.00000 0.01734 1.95206 D7 1.93579 0.00071 0.01757 0.00000 0.01722 1.95301 D8 -1.93627 -0.00069 -0.01754 0.00000 -0.01718 -1.95345 Item Value Threshold Converged? Maximum Force 0.060638 0.000450 NO RMS Force 0.013961 0.000300 NO Maximum Displacement 0.142199 0.001800 NO RMS Displacement 0.054501 0.001200 NO Predicted change in Energy=-2.148349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.537732 0.393535 0.891862 2 13 0 1.537572 -0.393367 -0.891930 3 17 0 -2.526755 2.310528 0.661474 4 17 0 2.469058 1.032458 -2.235579 5 17 0 -2.469463 -1.033522 2.234108 6 17 0 2.527398 -2.309771 -0.659901 7 35 0 -0.840307 -0.576970 -1.194302 8 35 0 0.840130 0.577010 1.194268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.641239 0.000000 3 Cl 2.169357 5.122779 0.000000 4 Cl 5.122838 2.169340 5.914772 0.000000 5 Cl 2.169386 5.122328 3.695825 6.973906 0.000000 6 Cl 5.122608 2.169377 6.974070 3.695492 5.913774 7 Br 2.404238 2.404048 3.824350 3.824449 3.823164 8 Br 2.404026 2.404220 3.824248 3.824223 3.824721 6 7 8 6 Cl 0.000000 7 Br 3.824868 0.000000 8 Br 3.823391 3.140192 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.820670 -0.000097 -0.000796 2 13 0 1.820569 -0.000102 0.000833 3 17 0 -2.957392 -1.847790 -0.000691 4 17 0 2.957380 -1.847721 0.001328 5 17 0 -2.956735 1.848035 0.000362 6 17 0 2.957038 1.847770 -0.001166 7 35 0 -0.000628 0.000377 1.570129 8 35 0 0.000524 -0.000446 -1.570062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5831073 0.2821565 0.2688713 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1775.5625703763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.11084206 A.U. after 12 cycles Convg = 0.4792D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.016543927 0.004208107 0.009572691 2 13 0.016545792 -0.004231510 -0.009563466 3 17 0.000508235 0.002521971 -0.001567627 4 17 -0.000603463 0.002807670 -0.000945013 5 17 0.000603418 -0.002789077 0.000947730 6 17 -0.000516430 -0.002528697 0.001559828 7 35 -0.029099260 -0.019992931 -0.041402252 8 35 0.029105636 0.020004467 0.041398109 ------------------------------------------------------------------- Cartesian Forces: Max 0.041402252 RMS 0.016738525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034920287 RMS 0.008473592 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.03018758 RMS(Int)= 0.02959425 Iteration 2 RMS(Cart)= 0.03116588 RMS(Int)= 0.00047084 Iteration 3 RMS(Cart)= 0.00044940 RMS(Int)= 0.00034513 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09949 0.00216 -0.00133 0.00000 -0.00133 4.09816 R2 4.09955 0.00216 -0.00132 0.00000 -0.00132 4.09822 R3 4.54335 0.01329 0.07725 0.00000 0.07726 4.62061 R4 4.54295 0.01328 0.07718 0.00000 0.07719 4.62014 R5 4.09946 0.00217 -0.00130 0.00000 -0.00130 4.09816 R6 4.09953 0.00217 -0.00132 0.00000 -0.00132 4.09821 R7 4.54299 0.01327 0.07715 0.00000 0.07716 4.62015 R8 4.54332 0.01329 0.07724 0.00000 0.07725 4.62057 R9 5.93410 0.03492 0.37375 0.00000 0.37373 6.30783 A1 2.03890 0.00422 -0.00262 0.00000 -0.00357 2.03533 A2 1.97883 -0.00243 -0.01352 0.00000 -0.01386 1.96496 A3 1.97889 -0.00245 -0.01356 0.00000 -0.01391 1.96498 A4 1.97786 -0.00240 -0.01351 0.00000 -0.01385 1.96401 A5 1.97925 -0.00245 -0.01352 0.00000 -0.01387 1.96538 A6 2.03862 0.00423 -0.00260 0.00000 -0.00355 2.03508 A7 1.97905 -0.00246 -0.01357 0.00000 -0.01392 1.96513 A8 1.97875 -0.00243 -0.01353 0.00000 -0.01387 1.96488 A9 1.97936 -0.00246 -0.01355 0.00000 -0.01390 1.96546 A10 1.97806 -0.00241 -0.01353 0.00000 -0.01386 1.96420 A11 1.71829 -0.00511 -0.07935 0.00000 -0.07936 1.63893 A12 1.71831 -0.00511 -0.07936 0.00000 -0.07937 1.63894 D1 1.95285 -0.00062 0.01724 0.00000 0.01694 1.96978 D2 -1.95333 0.00064 -0.01719 0.00000 -0.01689 -1.97023 D3 -1.95278 0.00060 -0.01729 0.00000 -0.01699 -1.96977 D4 1.95184 -0.00058 0.01734 0.00000 0.01704 1.96888 D5 -1.95269 0.00060 -0.01730 0.00000 -0.01700 -1.96969 D6 1.95206 -0.00059 0.01734 0.00000 0.01703 1.96909 D7 1.95301 -0.00063 0.01722 0.00000 0.01692 1.96994 D8 -1.95345 0.00065 -0.01718 0.00000 -0.01689 -1.97034 Item Value Threshold Converged? Maximum Force 0.034920 0.000450 NO RMS Force 0.008474 0.000300 NO Maximum Displacement 0.142194 0.001800 NO RMS Displacement 0.056263 0.001200 NO Predicted change in Energy=-1.168781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.509145 0.386201 0.875254 2 13 0 1.508992 -0.386040 -0.875314 3 17 0 -2.500562 2.301469 0.647435 4 17 0 2.442936 1.036787 -2.219323 5 17 0 -2.443364 -1.037807 2.217875 6 17 0 2.501194 -2.300741 -0.645902 7 35 0 -0.893166 -0.613323 -1.269540 8 35 0 0.893015 0.613355 1.269513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.573513 0.000000 3 Cl 2.168654 5.061422 0.000000 4 Cl 5.061483 2.168651 5.852854 0.000000 5 Cl 2.168686 5.061002 3.690571 6.918714 0.000000 6 Cl 5.061263 2.168680 6.918860 3.690276 5.851912 7 Br 2.445121 2.444880 3.841162 3.841162 3.839969 8 Br 2.444874 2.445098 3.840973 3.841032 3.841504 6 7 8 6 Cl 0.000000 7 Br 3.841612 0.000000 8 Br 3.840184 3.337959 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.786807 -0.000096 -0.000755 2 13 0 1.786706 -0.000095 0.000788 3 17 0 -2.926433 -1.845173 -0.000400 4 17 0 2.926420 -1.845115 0.001637 5 17 0 -2.925820 1.845398 0.000033 6 17 0 2.926092 1.845160 -0.001406 7 35 0 -0.000606 0.000671 1.669006 8 35 0 0.000518 -0.000731 -1.668952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5517830 0.2792725 0.2737368 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1756.4164920134 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.12406712 A.U. after 12 cycles Convg = 0.3983D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010628216 0.002695364 0.006144656 2 13 0.010633654 -0.002718259 -0.006136800 3 17 0.000586847 0.003073328 -0.001891525 4 17 -0.000703082 0.003403013 -0.001160348 5 17 0.000703583 -0.003386809 0.001165021 6 17 -0.000595827 -0.003078462 0.001882951 7 35 -0.014851378 -0.010205237 -0.021143509 8 35 0.014854419 0.010217063 0.021139553 ------------------------------------------------------------------- Cartesian Forces: Max 0.021143509 RMS 0.008928593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016339037 RMS 0.004758103 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.760 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.03055429 RMS(Int)= 0.02952653 Iteration 2 RMS(Cart)= 0.03244131 RMS(Int)= 0.00048316 Iteration 3 RMS(Cart)= 0.00047628 RMS(Int)= 0.00035625 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09816 0.00264 -0.00133 0.00000 -0.00133 4.09683 R2 4.09822 0.00264 -0.00132 0.00000 -0.00132 4.09690 R3 4.62061 0.00795 0.07726 0.00000 0.07733 4.69794 R4 4.62014 0.00794 0.07719 0.00000 0.07727 4.69741 R5 4.09816 0.00265 -0.00130 0.00000 -0.00130 4.09686 R6 4.09821 0.00264 -0.00132 0.00000 -0.00132 4.09689 R7 4.62015 0.00794 0.07716 0.00000 0.07723 4.69739 R8 4.62057 0.00795 0.07725 0.00000 0.07732 4.69789 R9 6.30783 0.01634 0.37373 0.00000 0.37353 6.68135 A1 2.03533 0.00497 -0.00357 0.00000 -0.00450 2.03083 A2 1.96496 -0.00199 -0.01386 0.00000 -0.01426 1.95070 A3 1.96498 -0.00200 -0.01391 0.00000 -0.01431 1.95067 A4 1.96401 -0.00195 -0.01385 0.00000 -0.01425 1.94976 A5 1.96538 -0.00201 -0.01387 0.00000 -0.01428 1.95110 A6 2.03508 0.00498 -0.00355 0.00000 -0.00448 2.03060 A7 1.96513 -0.00201 -0.01392 0.00000 -0.01432 1.95080 A8 1.96488 -0.00199 -0.01387 0.00000 -0.01427 1.95061 A9 1.96546 -0.00201 -0.01390 0.00000 -0.01430 1.95116 A10 1.96420 -0.00196 -0.01387 0.00000 -0.01426 1.94993 A11 1.63893 -0.00163 -0.07936 0.00000 -0.07957 1.55936 A12 1.63894 -0.00163 -0.07937 0.00000 -0.07957 1.55937 D1 1.96978 -0.00168 0.01694 0.00000 0.01669 1.98647 D2 -1.97023 0.00171 -0.01689 0.00000 -0.01665 -1.98687 D3 -1.96977 0.00167 -0.01699 0.00000 -0.01674 -1.98650 D4 1.96888 -0.00165 0.01704 0.00000 0.01678 1.98566 D5 -1.96969 0.00167 -0.01700 0.00000 -0.01675 -1.98644 D6 1.96909 -0.00166 0.01703 0.00000 0.01678 1.98587 D7 1.96994 -0.00169 0.01692 0.00000 0.01668 1.98661 D8 -1.97034 0.00171 -0.01689 0.00000 -0.01664 -1.98698 Item Value Threshold Converged? Maximum Force 0.016339 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 0.142120 0.001800 NO RMS Displacement 0.058297 0.001200 NO Predicted change in Energy=-4.088263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.476183 0.377749 0.856112 2 13 0 1.476038 -0.377596 -0.856164 3 17 0 -2.470707 2.290990 0.631509 4 17 0 2.413169 1.041563 -2.200721 5 17 0 -2.413619 -1.042542 2.199297 6 17 0 2.471328 -2.290291 -0.630013 7 35 0 -0.945993 -0.649656 -1.344741 8 35 0 0.945867 0.649683 1.344720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.495431 0.000000 3 Cl 2.167952 4.991124 0.000000 4 Cl 4.991186 2.167963 5.782287 0.000000 5 Cl 2.167985 4.990734 3.684244 6.855767 0.000000 6 Cl 4.990977 2.167983 6.855894 3.683986 5.781399 7 Br 2.486044 2.485750 3.857164 3.857057 3.855968 8 Br 2.485762 2.486015 3.856882 3.857033 3.857470 6 7 8 6 Cl 0.000000 7 Br 3.857538 0.000000 8 Br 3.856170 3.535621 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.747766 -0.000094 -0.000712 2 13 0 1.747665 -0.000088 0.000742 3 17 0 -2.891151 -1.842018 0.001146 4 17 0 2.891137 -1.841969 0.003197 5 17 0 -2.890579 1.842225 -0.001545 6 17 0 2.890820 1.842012 -0.002906 7 35 0 -0.000577 0.002199 1.767829 8 35 0 0.000505 -0.002252 -1.767788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5221474 0.2794541 0.2766027 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1739.4802963800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.12901986 A.U. after 11 cycles Convg = 0.6738D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007014598 0.001772267 0.004053122 2 13 0.007022911 -0.001794449 -0.004046498 3 17 0.000665542 0.003637083 -0.002221873 4 17 -0.000803495 0.004011040 -0.001381490 5 17 0.000804392 -0.003997196 0.001388110 6 17 -0.000675216 -0.003640577 0.002212600 7 35 -0.003676748 -0.002528814 -0.005253446 8 35 0.003677212 0.002540645 0.005249476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022911 RMS 0.003577371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005778989 RMS 0.002987985 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.02735 0.04075 0.11159 0.12973 0.13273 Eigenvalues --- 0.14227 0.14254 0.14981 0.14981 0.14982 Eigenvalues --- 0.14982 0.18139 0.18449 0.20492 0.20493 Eigenvalues --- 0.20496 0.20508 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56642543D-03. Quartic linear search produced a step of 0.21782. Iteration 1 RMS(Cart)= 0.02410731 RMS(Int)= 0.00023590 Iteration 2 RMS(Cart)= 0.00025787 RMS(Int)= 0.00004091 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09683 0.00313 -0.00029 0.01569 0.01540 4.11224 R2 4.09690 0.00313 -0.00029 0.01567 0.01539 4.11228 R3 4.69794 0.00424 0.01684 0.02716 0.04402 4.74196 R4 4.69741 0.00423 0.01683 0.02709 0.04394 4.74135 R5 4.09686 0.00314 -0.00028 0.01569 0.01540 4.11226 R6 4.09689 0.00313 -0.00029 0.01568 0.01539 4.11229 R7 4.69739 0.00423 0.01682 0.02710 0.04393 4.74132 R8 4.69789 0.00424 0.01684 0.02718 0.04404 4.74193 R9 6.68135 0.00148 0.08136 -0.00839 0.07293 6.75429 A1 2.03083 0.00577 -0.00098 0.03555 0.03450 2.06533 A2 1.95070 -0.00158 -0.00311 -0.00859 -0.01177 1.93893 A3 1.95067 -0.00159 -0.00312 -0.00861 -0.01179 1.93888 A4 1.94976 -0.00154 -0.00310 -0.00834 -0.01151 1.93825 A5 1.95110 -0.00160 -0.00311 -0.00871 -0.01189 1.93921 A6 2.03060 0.00578 -0.00098 0.03562 0.03457 2.06517 A7 1.95080 -0.00160 -0.00312 -0.00865 -0.01184 1.93897 A8 1.95061 -0.00158 -0.00311 -0.00857 -0.01174 1.93887 A9 1.95116 -0.00160 -0.00312 -0.00873 -0.01191 1.93925 A10 1.94993 -0.00154 -0.00311 -0.00838 -0.01155 1.93838 A11 1.55936 0.00138 -0.01733 0.01423 -0.00311 1.55625 A12 1.55937 0.00138 -0.01733 0.01422 -0.00312 1.55625 D1 1.98647 -0.00263 0.00364 -0.01725 -0.01361 1.97286 D2 -1.98687 0.00265 -0.00363 0.01741 0.01378 -1.97309 D3 -1.98650 0.00263 -0.00365 0.01724 0.01359 -1.97291 D4 1.98566 -0.00260 0.00366 -0.01710 -0.01344 1.97222 D5 -1.98644 0.00263 -0.00365 0.01723 0.01357 -1.97286 D6 1.98587 -0.00261 0.00365 -0.01716 -0.01349 1.97237 D7 1.98661 -0.00264 0.00363 -0.01730 -0.01366 1.97295 D8 -1.98698 0.00266 -0.00362 0.01745 0.01382 -1.97316 Item Value Threshold Converged? Maximum Force 0.005779 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.051153 0.001800 NO RMS Displacement 0.024118 0.001200 NO Predicted change in Energy=-9.203796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.487700 0.380608 0.862687 2 13 0 1.487594 -0.380504 -0.862717 3 17 0 -2.459182 2.311770 0.613171 4 17 0 2.400779 1.068632 -2.204943 5 17 0 -2.401067 -1.069420 2.203847 6 17 0 2.459565 -2.311294 -0.611994 7 35 0 -0.956167 -0.656722 -1.359520 8 35 0 0.956077 0.656831 1.359470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.522596 0.000000 3 Cl 2.176103 5.000363 0.000000 4 Cl 5.000400 2.176114 5.753814 0.000000 5 Cl 2.176127 5.000010 3.737121 6.860497 0.000000 6 Cl 5.000192 2.176129 6.860599 3.736956 5.752995 7 Br 2.509339 2.508999 3.868140 3.867902 3.867252 8 Br 2.509012 2.509320 3.867788 3.868047 3.868246 6 7 8 6 Cl 0.000000 7 Br 3.868285 0.000000 8 Br 3.867416 3.574214 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.761334 -0.000053 -0.000480 2 13 0 1.761262 -0.000052 0.000494 3 17 0 -2.876920 -1.868445 0.000753 4 17 0 2.876894 -1.868430 0.002138 5 17 0 -2.876405 1.868676 -0.000887 6 17 0 2.876590 1.868524 -0.002055 7 35 0 -0.000288 0.001422 1.787116 8 35 0 0.000238 -0.001540 -1.787097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5092251 0.2787090 0.2763112 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1729.9305859453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13037257 A.U. after 10 cycles Convg = 0.7951D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004589555 0.001156126 0.002646325 2 13 0.004596339 -0.001171997 -0.002642224 3 17 0.001281569 0.001004239 -0.001386849 4 17 -0.001332040 0.001672406 0.000125453 5 17 0.001333537 -0.001662466 -0.000117936 6 17 -0.001289856 -0.001006022 0.001378217 7 35 -0.000777498 -0.000530866 -0.001111357 8 35 0.000777503 0.000538580 0.001108372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596339 RMS 0.001841897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004099687 RMS 0.001670850 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.47D+00 RLast= 1.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02735 0.03988 0.08779 0.11285 0.12997 Eigenvalues --- 0.13273 0.14206 0.14950 0.14951 0.14951 Eigenvalues --- 0.14951 0.17641 0.18196 0.20492 0.20493 Eigenvalues --- 0.20496 0.21706 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17962056D-04. Quartic linear search produced a step of 0.89521. Iteration 1 RMS(Cart)= 0.03106305 RMS(Int)= 0.00049317 Iteration 2 RMS(Cart)= 0.00046835 RMS(Int)= 0.00011081 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11224 0.00048 0.01379 -0.00658 0.00721 4.11945 R2 4.11228 0.00048 0.01377 -0.00659 0.00718 4.11947 R3 4.74196 0.00144 0.03941 -0.00305 0.03639 4.77836 R4 4.74135 0.00144 0.03933 -0.00297 0.03640 4.77774 R5 4.11226 0.00048 0.01379 -0.00659 0.00720 4.11946 R6 4.11229 0.00048 0.01378 -0.00660 0.00718 4.11947 R7 4.74132 0.00144 0.03933 -0.00296 0.03640 4.77772 R8 4.74193 0.00144 0.03943 -0.00305 0.03641 4.77834 R9 6.75429 -0.00028 0.06529 -0.02505 0.04014 6.79442 A1 2.06533 0.00409 0.03088 0.01909 0.05005 2.11538 A2 1.93893 -0.00119 -0.01053 -0.00499 -0.01565 1.92328 A3 1.93888 -0.00119 -0.01055 -0.00494 -0.01563 1.92325 A4 1.93825 -0.00116 -0.01031 -0.00483 -0.01527 1.92297 A5 1.93921 -0.00120 -0.01064 -0.00502 -0.01579 1.92342 A6 2.06517 0.00410 0.03095 0.01912 0.05015 2.11532 A7 1.93897 -0.00119 -0.01060 -0.00496 -0.01569 1.92328 A8 1.93887 -0.00119 -0.01051 -0.00497 -0.01562 1.92325 A9 1.93925 -0.00120 -0.01067 -0.00503 -0.01582 1.92343 A10 1.93838 -0.00116 -0.01034 -0.00486 -0.01534 1.92305 A11 1.55625 0.00070 -0.00279 0.00624 0.00349 1.55974 A12 1.55625 0.00070 -0.00279 0.00624 0.00349 1.55974 D1 1.97286 -0.00180 -0.01218 -0.00889 -0.02092 1.95194 D2 -1.97309 0.00181 0.01234 0.00899 0.02118 -1.95191 D3 -1.97291 0.00180 0.01216 0.00894 0.02095 -1.95197 D4 1.97222 -0.00178 -0.01203 -0.00884 -0.02071 1.95150 D5 -1.97286 0.00180 0.01215 0.00893 0.02093 -1.95194 D6 1.97237 -0.00179 -0.01208 -0.00887 -0.02079 1.95158 D7 1.97295 -0.00180 -0.01223 -0.00891 -0.02099 1.95197 D8 -1.97316 0.00182 0.01237 0.00901 0.02123 -1.95193 Item Value Threshold Converged? Maximum Force 0.004100 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.064304 0.001800 NO RMS Displacement 0.031030 0.001200 NO Predicted change in Energy=-5.071805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.501833 0.384100 0.870740 2 13 0 1.501781 -0.384068 -0.870745 3 17 0 -2.435613 2.333194 0.585904 4 17 0 2.376205 1.102660 -2.203824 5 17 0 -2.376224 -1.103152 2.203258 6 17 0 2.435629 -2.333045 -0.585237 7 35 0 -0.961687 -0.660582 -1.367716 8 35 0 0.961643 0.660793 1.367620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.555918 0.000000 3 Cl 2.179918 5.000841 0.000000 4 Cl 5.000846 2.179926 5.696524 0.000000 5 Cl 2.179928 5.000550 3.798399 6.846427 0.000000 6 Cl 5.000635 2.179930 6.846484 3.798344 5.695812 7 Br 2.528597 2.528263 3.866753 3.866475 3.866347 8 Br 2.528273 2.528589 3.866439 3.866710 3.866672 6 7 8 6 Cl 0.000000 7 Br 3.866673 0.000000 8 Br 3.866439 3.595455 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.777974 0.000001 0.000186 2 13 0 -1.777944 -0.000002 -0.000184 3 17 0 2.848278 -1.899076 -0.000321 4 17 0 -2.848247 -1.899088 -0.000771 5 17 0 2.847861 1.899323 0.000171 6 17 0 -2.847951 1.899256 0.000913 7 35 0 -0.000036 0.000458 -1.797726 8 35 0 0.000053 -0.000659 1.797729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4980979 0.2792592 0.2784003 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1724.8395295933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13099970 A.U. after 13 cycles Convg = 0.7787D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001178042 0.000291734 0.000670903 2 13 0.001181319 -0.000297157 -0.000670543 3 17 0.001022420 -0.000623059 -0.000420676 4 17 -0.001011598 -0.000101888 0.000762010 5 17 0.001012850 0.000105704 -0.000756992 6 17 -0.001026450 0.000622619 0.000416230 7 35 0.000972148 0.000676493 0.001396561 8 35 -0.000972647 -0.000674447 -0.001397493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397493 RMS 0.000841945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001692632 RMS 0.000791429 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Trust test= 1.24D+00 RLast= 1.33D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02735 0.04047 0.06905 0.11538 0.13029 Eigenvalues --- 0.13273 0.14199 0.14817 0.14817 0.14817 Eigenvalues --- 0.14817 0.17443 0.18312 0.20492 0.20493 Eigenvalues --- 0.20496 0.23375 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05943771D-04. Quartic linear search produced a step of 0.21963. Iteration 1 RMS(Cart)= 0.01274510 RMS(Int)= 0.00008022 Iteration 2 RMS(Cart)= 0.00006954 RMS(Int)= 0.00003793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11945 -0.00094 0.00158 -0.00420 -0.00261 4.11684 R2 4.11947 -0.00094 0.00158 -0.00420 -0.00262 4.11684 R3 4.77836 -0.00073 0.00799 -0.00648 0.00153 4.77989 R4 4.77774 -0.00071 0.00799 -0.00637 0.00163 4.77938 R5 4.11946 -0.00094 0.00158 -0.00420 -0.00262 4.11684 R6 4.11947 -0.00094 0.00158 -0.00420 -0.00263 4.11685 R7 4.77772 -0.00071 0.00800 -0.00637 0.00164 4.77936 R8 4.77834 -0.00073 0.00800 -0.00647 0.00154 4.77988 R9 6.79442 -0.00081 0.00882 -0.01727 -0.00849 6.78594 A1 2.11538 0.00169 0.01099 0.00818 0.01919 2.13457 A2 1.92328 -0.00057 -0.00344 -0.00225 -0.00573 1.91755 A3 1.92325 -0.00056 -0.00343 -0.00221 -0.00569 1.91757 A4 1.92297 -0.00055 -0.00335 -0.00218 -0.00558 1.91740 A5 1.92342 -0.00057 -0.00347 -0.00225 -0.00577 1.91765 A6 2.11532 0.00169 0.01101 0.00820 0.01923 2.13455 A7 1.92328 -0.00056 -0.00344 -0.00221 -0.00571 1.91757 A8 1.92325 -0.00057 -0.00343 -0.00224 -0.00572 1.91753 A9 1.92343 -0.00057 -0.00347 -0.00225 -0.00577 1.91765 A10 1.92305 -0.00056 -0.00337 -0.00219 -0.00561 1.91744 A11 1.55974 -0.00006 0.00077 0.00242 0.00319 1.56293 A12 1.55974 -0.00006 0.00077 0.00242 0.00319 1.56293 D1 1.95194 -0.00067 -0.00460 -0.00370 -0.00825 1.94369 D2 -1.95191 0.00068 0.00465 0.00375 0.00835 -1.94356 D3 -1.95197 0.00067 0.00460 0.00374 0.00829 -1.94368 D4 1.95150 -0.00066 -0.00455 -0.00368 -0.00818 1.94333 D5 -1.95194 0.00067 0.00460 0.00373 0.00828 -1.94366 D6 1.95158 -0.00067 -0.00457 -0.00370 -0.00821 1.94337 D7 1.95197 -0.00067 -0.00461 -0.00371 -0.00827 1.94370 D8 -1.95193 0.00068 0.00466 0.00375 0.00836 -1.94357 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.025146 0.001800 NO RMS Displacement 0.012737 0.001200 NO Predicted change in Energy=-7.240650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504778 0.384808 0.872394 2 13 0 1.504743 -0.384802 -0.872396 3 17 0 -2.422720 2.337906 0.574389 4 17 0 2.363019 1.114183 -2.199966 5 17 0 -2.362918 -1.114543 2.199638 6 17 0 2.422585 -2.337886 -0.573948 7 35 0 -0.960463 -0.659738 -1.366030 8 35 0 0.960431 0.659971 1.365919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562837 0.000000 3 Cl 2.178535 4.993124 0.000000 4 Cl 4.993119 2.178540 5.665496 0.000000 5 Cl 2.178540 4.992866 3.816336 6.830682 0.000000 6 Cl 4.992910 2.178541 6.830716 3.816315 5.664837 7 Br 2.529407 2.529131 3.858664 3.858468 3.858461 8 Br 2.529138 2.529403 3.858458 3.858639 3.858580 6 7 8 6 Cl 0.000000 7 Br 3.858573 0.000000 8 Br 3.858513 3.590963 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.781425 0.000017 0.000108 2 13 0 -1.781411 0.000015 -0.000105 3 17 0 2.832761 -1.908048 -0.000197 4 17 0 -2.832735 -1.908062 -0.000334 5 17 0 2.832394 1.908288 0.000027 6 17 0 -2.832443 1.908253 0.000489 7 35 0 -0.000082 0.000159 -1.795478 8 35 0 0.000088 -0.000381 1.795484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4963822 0.2803969 0.2803235 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1726.5428243764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13110382 A.U. after 10 cycles Convg = 0.6950D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000083140 0.000015243 0.000038177 2 13 0.000084796 -0.000016761 -0.000038763 3 17 0.000536490 -0.000487699 -0.000143547 4 17 -0.000525072 -0.000215537 0.000474755 5 17 0.000525874 0.000217019 -0.000471883 6 17 -0.000538416 0.000487435 0.000141417 7 35 0.000772269 0.000538445 0.001113689 8 35 -0.000772801 -0.000538147 -0.001113844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113844 RMS 0.000518785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000784801 RMS 0.000474155 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 Trust test= 1.44D+00 RLast= 4.09D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02735 0.04433 0.05071 0.11652 0.13040 Eigenvalues --- 0.13273 0.14203 0.14745 0.14745 0.14745 Eigenvalues --- 0.14746 0.15626 0.18366 0.20492 0.20493 Eigenvalues --- 0.20496 0.20899 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.72803285D-05. Quartic linear search produced a step of 0.72165. Iteration 1 RMS(Cart)= 0.01043507 RMS(Int)= 0.00003770 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00001980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11684 -0.00064 -0.00189 -0.00190 -0.00379 4.11305 R2 4.11684 -0.00064 -0.00189 -0.00190 -0.00379 4.11305 R3 4.77989 -0.00078 0.00110 -0.00694 -0.00583 4.77405 R4 4.77938 -0.00077 0.00118 -0.00685 -0.00567 4.77371 R5 4.11684 -0.00064 -0.00189 -0.00190 -0.00379 4.11305 R6 4.11685 -0.00064 -0.00189 -0.00190 -0.00380 4.11305 R7 4.77936 -0.00077 0.00118 -0.00685 -0.00566 4.77371 R8 4.77988 -0.00078 0.00111 -0.00694 -0.00583 4.77405 R9 6.78594 -0.00042 -0.00613 -0.00843 -0.01457 6.77136 A1 2.13457 0.00072 0.01385 -0.00096 0.01290 2.14747 A2 1.91755 -0.00028 -0.00414 0.00023 -0.00393 1.91362 A3 1.91757 -0.00027 -0.00410 0.00025 -0.00388 1.91368 A4 1.91740 -0.00027 -0.00403 0.00024 -0.00382 1.91358 A5 1.91765 -0.00028 -0.00416 0.00024 -0.00395 1.91371 A6 2.13455 0.00072 0.01388 -0.00096 0.01293 2.14747 A7 1.91757 -0.00027 -0.00412 0.00025 -0.00389 1.91368 A8 1.91753 -0.00028 -0.00413 0.00023 -0.00392 1.91361 A9 1.91765 -0.00028 -0.00417 0.00024 -0.00395 1.91370 A10 1.91744 -0.00027 -0.00405 0.00023 -0.00384 1.91359 A11 1.56293 -0.00020 0.00230 -0.00040 0.00191 1.56484 A12 1.56293 -0.00020 0.00230 -0.00040 0.00191 1.56484 D1 1.94369 -0.00025 -0.00595 0.00045 -0.00547 1.93822 D2 -1.94356 0.00026 0.00602 -0.00046 0.00554 -1.93802 D3 -1.94368 0.00026 0.00598 -0.00044 0.00552 -1.93816 D4 1.94333 -0.00025 -0.00590 0.00046 -0.00542 1.93791 D5 -1.94366 0.00026 0.00597 -0.00044 0.00551 -1.93815 D6 1.94337 -0.00025 -0.00593 0.00045 -0.00545 1.93792 D7 1.94370 -0.00025 -0.00597 0.00046 -0.00548 1.93822 D8 -1.94357 0.00026 0.00603 -0.00046 0.00555 -1.93802 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.022162 0.001800 NO RMS Displacement 0.010432 0.001200 NO Predicted change in Energy=-3.562240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504430 0.384686 0.872151 2 13 0 1.504405 -0.384697 -0.872154 3 17 0 -2.411246 2.339402 0.565453 4 17 0 2.351384 1.121707 -2.195284 5 17 0 -2.351190 -1.121960 2.195143 6 17 0 2.411003 -2.339472 -0.565191 7 35 0 -0.958414 -0.658306 -1.363096 8 35 0 0.958388 0.658541 1.362978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.561972 0.000000 3 Cl 2.176532 4.981943 0.000000 4 Cl 4.981934 2.176534 5.638005 0.000000 5 Cl 2.176533 4.981715 3.826293 6.813523 0.000000 6 Cl 4.981728 2.176532 6.813538 3.826293 5.637399 7 Br 2.526321 2.526136 3.849192 3.849123 3.849139 8 Br 2.526139 2.526320 3.849126 3.849180 3.849154 6 7 8 6 Cl 0.000000 7 Br 3.849148 0.000000 8 Br 3.849156 3.583251 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.780987 0.000024 0.000076 2 13 0 -1.780985 0.000023 -0.000074 3 17 0 2.819011 -1.913035 -0.000100 4 17 0 -2.818994 -1.913046 -0.000063 5 17 0 2.818691 1.913258 -0.000012 6 17 0 -2.818707 1.913247 0.000165 7 35 0 -0.000054 -0.000029 -1.791624 8 35 0 0.000053 -0.000194 1.791628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4961478 0.2824532 0.2816161 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1729.5638343316 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13114503 A.U. after 9 cycles Convg = 0.8553D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000371106 -0.000098138 -0.000222467 2 13 -0.000370718 0.000098863 0.000221760 3 17 0.000056411 -0.000097294 0.000007074 4 17 -0.000053604 -0.000069264 0.000071331 5 17 0.000053934 0.000069297 -0.000070505 6 17 -0.000056765 0.000097066 -0.000007461 7 35 0.000242286 0.000171305 0.000355232 8 35 -0.000242650 -0.000171835 -0.000354964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371106 RMS 0.000190690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371126 RMS 0.000149753 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 Trust test= 1.16D+00 RLast= 3.33D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02735 0.03870 0.05245 0.11725 0.12509 Eigenvalues --- 0.13047 0.13274 0.14209 0.14701 0.14701 Eigenvalues --- 0.14701 0.14701 0.18401 0.20442 0.20492 Eigenvalues --- 0.20493 0.20496 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79211040D-06. Quartic linear search produced a step of 0.17734. Iteration 1 RMS(Cart)= 0.00194781 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11305 -0.00011 -0.00067 -0.00025 -0.00093 4.11212 R2 4.11305 -0.00011 -0.00067 -0.00025 -0.00093 4.11213 R3 4.77405 -0.00037 -0.00103 -0.00318 -0.00421 4.76984 R4 4.77371 -0.00036 -0.00100 -0.00313 -0.00413 4.76958 R5 4.11305 -0.00011 -0.00067 -0.00025 -0.00093 4.11213 R6 4.11305 -0.00011 -0.00067 -0.00025 -0.00093 4.11212 R7 4.77371 -0.00036 -0.00100 -0.00312 -0.00413 4.76958 R8 4.77405 -0.00037 -0.00103 -0.00318 -0.00421 4.76984 R9 6.77136 0.00000 -0.00258 -0.00178 -0.00437 6.76699 A1 2.14747 0.00003 0.00229 -0.00227 0.00002 2.14749 A2 1.91362 -0.00004 -0.00070 0.00061 -0.00009 1.91353 A3 1.91368 -0.00004 -0.00069 0.00061 -0.00008 1.91360 A4 1.91358 -0.00004 -0.00068 0.00060 -0.00008 1.91350 A5 1.91371 -0.00004 -0.00070 0.00061 -0.00010 1.91361 A6 2.14747 0.00003 0.00229 -0.00228 0.00002 2.14749 A7 1.91368 -0.00004 -0.00069 0.00061 -0.00008 1.91360 A8 1.91361 -0.00004 -0.00070 0.00061 -0.00009 1.91352 A9 1.91370 -0.00004 -0.00070 0.00061 -0.00009 1.91361 A10 1.91359 -0.00004 -0.00068 0.00060 -0.00009 1.91351 A11 1.56484 -0.00015 0.00034 -0.00080 -0.00046 1.56438 A12 1.56484 -0.00015 0.00034 -0.00080 -0.00046 1.56438 D1 1.93822 0.00001 -0.00097 0.00104 0.00007 1.93829 D2 -1.93802 -0.00001 0.00098 -0.00105 -0.00007 -1.93809 D3 -1.93816 -0.00001 0.00098 -0.00104 -0.00006 -1.93822 D4 1.93791 0.00002 -0.00096 0.00104 0.00008 1.93799 D5 -1.93815 -0.00001 0.00098 -0.00104 -0.00006 -1.93822 D6 1.93792 0.00001 -0.00097 0.00104 0.00008 1.93800 D7 1.93822 0.00001 -0.00097 0.00104 0.00007 1.93829 D8 -1.93802 -0.00001 0.00098 -0.00105 -0.00007 -1.93809 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.003554 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-3.357077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502774 0.384257 0.871178 2 13 0 1.502748 -0.384266 -0.871184 3 17 0 -2.409370 2.338537 0.564531 4 17 0 2.349523 1.121814 -2.194005 5 17 0 -2.349322 -1.122049 2.193888 6 17 0 2.409122 -2.338612 -0.564293 7 35 0 -0.957814 -0.657882 -1.362205 8 35 0 0.957786 0.658103 1.362090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558035 0.000000 3 Cl 2.176042 4.977911 0.000000 4 Cl 4.977905 2.176043 5.633560 0.000000 5 Cl 2.176043 4.977693 3.825450 6.809381 0.000000 6 Cl 4.977702 2.176043 6.809392 3.825448 5.632972 7 Br 2.524091 2.523952 3.846798 3.846777 3.846758 8 Br 2.523953 2.524090 3.846777 3.846788 3.846789 6 7 8 6 Cl 0.000000 7 Br 3.846788 0.000000 8 Br 3.846768 3.580939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779018 0.000022 0.000082 2 13 0 -1.779017 0.000021 -0.000081 3 17 0 2.816786 -1.912620 -0.000061 4 17 0 -2.816774 -1.912627 -0.000045 5 17 0 2.816480 1.912830 0.000000 6 17 0 -2.816492 1.912821 0.000104 7 35 0 -0.000016 -0.000051 -1.790469 8 35 0 0.000016 -0.000161 1.790470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965766 0.2828928 0.2819857 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1730.6573742217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (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) 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(RB+HF-LYP) = -7469.13114888 A.U. after 7 cycles Convg = 0.2273D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000144774 -0.000039726 -0.000089798 2 13 -0.000144552 0.000040122 0.000089474 3 17 -0.000019124 0.000038131 -0.000004584 4 17 0.000017930 0.000028208 -0.000026748 5 17 -0.000017744 -0.000028118 0.000027185 6 17 0.000018904 -0.000038341 0.000004299 7 35 0.000017437 0.000014904 0.000031152 8 35 -0.000017626 -0.000015180 -0.000030981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144774 RMS 0.000054572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082236 RMS 0.000038043 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 Trust test= 1.15D+00 RLast= 9.63D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02735 0.03961 0.05163 0.10263 0.11720 Eigenvalues --- 0.13046 0.13275 0.14210 0.14706 0.14706 Eigenvalues --- 0.14706 0.14707 0.18400 0.20492 0.20493 Eigenvalues --- 0.20496 0.21468 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10755197D-07. Quartic linear search produced a step of 0.17025. Iteration 1 RMS(Cart)= 0.00046552 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11212 0.00004 -0.00016 0.00031 0.00015 4.11228 R2 4.11213 0.00004 -0.00016 0.00031 0.00015 4.11228 R3 4.76984 -0.00008 -0.00072 -0.00018 -0.00090 4.76894 R4 4.76958 -0.00008 -0.00070 -0.00015 -0.00085 4.76873 R5 4.11213 0.00004 -0.00016 0.00031 0.00015 4.11228 R6 4.11212 0.00004 -0.00016 0.00031 0.00015 4.11228 R7 4.76958 -0.00008 -0.00070 -0.00015 -0.00085 4.76873 R8 4.76984 -0.00008 -0.00072 -0.00018 -0.00090 4.76894 R9 6.76699 0.00006 -0.00074 0.00099 0.00025 6.76724 A1 2.14749 0.00000 0.00000 -0.00029 -0.00028 2.14721 A2 1.91353 -0.00001 -0.00002 0.00003 0.00002 1.91355 A3 1.91360 -0.00001 -0.00001 0.00002 0.00001 1.91361 A4 1.91350 -0.00001 -0.00001 0.00004 0.00002 1.91352 A5 1.91361 -0.00001 -0.00002 0.00002 0.00000 1.91361 A6 2.14749 0.00000 0.00000 -0.00029 -0.00028 2.14721 A7 1.91360 -0.00001 -0.00001 0.00002 0.00001 1.91361 A8 1.91352 -0.00001 -0.00002 0.00003 0.00002 1.91354 A9 1.91361 -0.00001 -0.00002 0.00002 0.00001 1.91361 A10 1.91351 -0.00001 -0.00001 0.00003 0.00002 1.91353 A11 1.56438 -0.00005 -0.00008 -0.00036 -0.00044 1.56394 A12 1.56438 -0.00005 -0.00008 -0.00036 -0.00044 1.56394 D1 1.93829 0.00001 0.00001 0.00017 0.00018 1.93847 D2 -1.93809 -0.00001 -0.00001 -0.00017 -0.00018 -1.93827 D3 -1.93822 -0.00001 -0.00001 -0.00017 -0.00019 -1.93841 D4 1.93799 0.00001 0.00001 0.00019 0.00020 1.93819 D5 -1.93822 -0.00001 -0.00001 -0.00018 -0.00019 -1.93840 D6 1.93800 0.00001 0.00001 0.00018 0.00020 1.93820 D7 1.93829 0.00001 0.00001 0.00017 0.00018 1.93847 D8 -1.93809 -0.00001 -0.00001 -0.00017 -0.00018 -1.93828 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.890513D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.176 -DE/DX = 0.0 ! ! R2 R(1,5) 2.176 -DE/DX = 0.0 ! ! R3 R(1,7) 2.5241 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.524 -DE/DX = -0.0001 ! ! R5 R(2,4) 2.176 -DE/DX = 0.0 ! ! R6 R(2,6) 2.176 -DE/DX = 0.0 ! ! R7 R(2,7) 2.524 -DE/DX = -0.0001 ! ! R8 R(2,8) 2.5241 -DE/DX = -0.0001 ! ! R9 R(7,8) 3.5809 -DE/DX = 0.0001 ! ! A1 A(3,1,5) 123.0421 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.6371 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.6412 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.6354 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.6417 -DE/DX = 0.0 ! ! A6 A(4,2,6) 123.042 -DE/DX = 0.0 ! ! A7 A(4,2,7) 109.6412 -DE/DX = 0.0 ! ! A8 A(4,2,8) 109.6367 -DE/DX = 0.0 ! ! A9 A(6,2,7) 109.6417 -DE/DX = 0.0 ! ! A10 A(6,2,8) 109.6359 -DE/DX = 0.0 ! ! A11 A(1,7,2) 89.6324 -DE/DX = -0.0001 ! ! A12 A(1,8,2) 89.6323 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 111.0558 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -111.0445 -DE/DX = 0.0 ! ! D3 D(3,1,8,2) -111.052 -DE/DX = 0.0 ! ! D4 D(5,1,8,2) 111.0386 -DE/DX = 0.0 ! ! D5 D(4,2,7,1) -111.0516 -DE/DX = 0.0 ! ! D6 D(6,2,7,1) 111.0392 -DE/DX = 0.0 ! ! D7 D(4,2,8,1) 111.0557 -DE/DX = 0.0 ! ! D8 D(6,2,8,1) -111.0446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502774 0.384257 0.871178 2 13 0 1.502748 -0.384266 -0.871184 3 17 0 -2.409370 2.338537 0.564531 4 17 0 2.349523 1.121814 -2.194005 5 17 0 -2.349322 -1.122049 2.193888 6 17 0 2.409122 -2.338612 -0.564293 7 35 0 -0.957814 -0.657882 -1.362205 8 35 0 0.957786 0.658103 1.362090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558035 0.000000 3 Cl 2.176042 4.977911 0.000000 4 Cl 4.977905 2.176043 5.633560 0.000000 5 Cl 2.176043 4.977693 3.825450 6.809381 0.000000 6 Cl 4.977702 2.176043 6.809392 3.825448 5.632972 7 Br 2.524091 2.523952 3.846798 3.846777 3.846758 8 Br 2.523953 2.524090 3.846777 3.846788 3.846789 6 7 8 6 Cl 0.000000 7 Br 3.846788 0.000000 8 Br 3.846768 3.580939 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779018 0.000022 0.000082 2 13 0 -1.779017 0.000021 -0.000081 3 17 0 2.816786 -1.912620 -0.000061 4 17 0 -2.816774 -1.912627 -0.000045 5 17 0 2.816480 1.912830 0.000000 6 17 0 -2.816492 1.912821 0.000104 7 35 0 -0.000016 -0.000051 -1.790469 8 35 0 0.000016 -0.000161 1.790470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965766 0.2828928 0.2819857 ********************************************************************** 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) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.86032-482.86010-101.55125-101.55125-101.55124 Alpha occ. eigenvalues -- -101.55124 -61.84042 -61.83709 -56.38169 -56.38155 Alpha occ. eigenvalues -- -56.38101 -56.38079 -56.37945 -56.37915 -56.21048 Alpha occ. eigenvalues -- -56.21046 -9.48501 -9.48500 -9.48498 -9.48497 Alpha occ. eigenvalues -- -8.61498 -8.61311 -7.24599 -7.24599 -7.24598 Alpha occ. eigenvalues -- -7.24598 -7.23879 -7.23878 -7.23876 -7.23876 Alpha occ. eigenvalues -- -7.23860 -7.23858 -7.23858 -7.23857 -6.57525 Alpha occ. eigenvalues -- -6.57524 -6.57355 -6.57353 -6.56690 -6.56687 Alpha occ. eigenvalues -- -4.30176 -4.30175 -2.85472 -2.85472 -2.85455 Alpha occ. eigenvalues -- -2.85454 -2.85362 -2.85361 -2.69359 -2.69347 Alpha occ. eigenvalues -- -2.69335 -2.69335 -2.68798 -2.68789 -2.68675 Alpha occ. eigenvalues -- -2.68669 -2.68538 -2.68534 -0.87126 -0.85489 Alpha occ. eigenvalues -- -0.84599 -0.84515 -0.84505 -0.84269 -0.51300 Alpha occ. eigenvalues -- -0.49903 -0.44378 -0.43412 -0.42711 -0.41233 Alpha occ. eigenvalues -- -0.41155 -0.39191 -0.37779 -0.37582 -0.36344 Alpha occ. eigenvalues -- -0.36085 -0.35845 -0.35420 -0.35357 -0.34982 Alpha occ. eigenvalues -- -0.34801 -0.34579 Alpha virt. eigenvalues -- -0.11614 -0.10852 -0.06624 -0.01883 -0.00859 Alpha virt. eigenvalues -- -0.00640 0.01037 0.02061 0.07425 0.11303 Alpha virt. eigenvalues -- 0.12004 0.13223 0.15006 0.15609 0.17585 Alpha virt. eigenvalues -- 0.21138 0.37569 0.39348 0.40609 0.41008 Alpha virt. eigenvalues -- 0.42551 0.43013 0.43197 0.45719 0.49948 Alpha virt. eigenvalues -- 0.50209 0.52763 0.53039 0.53421 0.56380 Alpha virt. eigenvalues -- 0.58116 0.60391 0.60441 0.61996 0.62770 Alpha virt. eigenvalues -- 0.64415 0.66517 0.68357 0.80471 0.86589 Alpha virt. eigenvalues -- 6.76536 6.99679 42.31400 44.95227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.431222 -0.047785 0.299005 -0.003655 0.299002 -0.003656 2 Al -0.047785 11.431222 -0.003655 0.299005 -0.003656 0.299002 3 Cl 0.299005 -0.003655 17.038935 0.000036 -0.021432 -0.000002 4 Cl -0.003655 0.299005 0.000036 17.038937 -0.000002 -0.021432 5 Cl 0.299002 -0.003656 -0.021432 -0.000002 17.038941 0.000036 6 Cl -0.003656 0.299002 -0.000002 -0.021432 0.000036 17.038940 7 Br 0.144788 0.144802 -0.022570 -0.022573 -0.022572 -0.022573 8 Br 0.144802 0.144787 -0.022573 -0.022570 -0.022573 -0.022572 7 8 1 Al 0.144788 0.144802 2 Al 0.144802 0.144787 3 Cl -0.022570 -0.022573 4 Cl -0.022573 -0.022570 5 Cl -0.022572 -0.022573 6 Cl -0.022573 -0.022572 7 Br 35.055442 -0.053954 8 Br -0.053954 35.055441 Mulliken atomic charges: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267744 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.736278 2 Al 0.736277 3 Cl -0.267744 4 Cl -0.267745 5 Cl -0.267744 6 Cl -0.267744 7 Br -0.200790 8 Br -0.200790 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4187.0719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.5150 YY= -129.6229 ZZ= -113.3774 XY= 0.0000 XZ= 0.0015 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3432 YY= -5.4511 ZZ= 10.7944 XY= 0.0000 XZ= 0.0015 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0097 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0017 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3286.2929 YYYY= -1317.3060 ZZZZ= -847.2905 XXXY= 0.0002 XXXZ= 0.0090 YYYX= -0.0005 YYYZ= -0.0054 ZZZX= 0.0006 ZZZY= -0.0055 XXYY= -833.9007 XXZZ= -635.8489 YYZZ= -361.0292 XXYZ= -0.0052 YYXZ= -0.0009 ZZXY= 0.0000 N-N= 1.730657374222D+03 E-N=-2.126719245566D+04 KE= 7.442018114585D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# opt(m axcycle=50) b3lyp/6-31g geom=connectivity||Al2Cl4Br2 bridge opt||0,1|A l,-1.5027738832,0.3842566108,0.8711780303|Al,1.5027478682,-0.384266402 ,-0.8711838985|Cl,-2.4093699305,2.3385365689,0.5645311082|Cl,2.3495234 399,1.1218136885,-2.1940053185|Cl,-2.3493216445,-1.1220494244,2.193888 0823|Cl,2.4091223121,-2.3386115007,-0.5642931711|Br,-0.9578139745,-0.6 578822196,-1.362205291|Br,0.9577858124,0.6581026785,1.3620904584||Vers ion=IA32W-G03RevE.01|State=1-A|HF=-7469.1311489|RMSD=2.273e-009|RMSF=5 .457e-005|Thermal=0.|Dipole=-0.0000065,0.0000958,-0.0000399|PG=C01 [X( Al2Br2Cl4)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 12 minutes 35.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:03:02 2011.