Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80267/Gau-31994.inp" -scrdir="/home/scan-user-1/run/80267/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31999. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424766.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- AlCl2Br Isomer 2 Optimisation 3-21G ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.25169 0.4948 -1.26538 Cl -2.46552 0.18606 1.24795 Br -5.3394 -1.16415 -0.42823 Al -3.4294 -1.16417 -0.42823 Al -1.47989 1.69434 0.05653 Cl -2.68276 -3.27607 -0.42823 Cl -2.06923 3.84824 -0.11955 Br 0.8987 1.50546 -0.08029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2 estimate D2E/DX2 ! ! R2 R(1,5) 1.9447 estimate D2E/DX2 ! ! R3 R(2,4) 2.3583 estimate D2E/DX2 ! ! R4 R(2,5) 2.1601 estimate D2E/DX2 ! ! R5 R(3,4) 1.91 estimate D2E/DX2 ! ! R6 R(4,6) 2.24 estimate D2E/DX2 ! ! R7 R(5,7) 2.24 estimate D2E/DX2 ! ! R8 R(5,8) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.7664 estimate D2E/DX2 ! ! A2 A(4,2,5) 101.2004 estimate D2E/DX2 ! ! A3 A(1,4,2) 67.662 estimate D2E/DX2 ! ! A4 A(1,4,3) 122.3652 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.1757 estimate D2E/DX2 ! ! A6 A(2,4,3) 114.1234 estimate D2E/DX2 ! ! A7 A(2,4,6) 113.801 estimate D2E/DX2 ! ! A8 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,2) 76.2987 estimate D2E/DX2 ! ! A10 A(1,5,7) 115.8016 estimate D2E/DX2 ! ! A11 A(1,5,8) 107.8973 estimate D2E/DX2 ! ! A12 A(2,5,7) 126.4928 estimate D2E/DX2 ! ! A13 A(2,5,8) 115.5002 estimate D2E/DX2 ! ! A14 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,4,2) -2.2251 estimate D2E/DX2 ! ! D2 D(5,1,4,3) 103.0057 estimate D2E/DX2 ! ! D3 D(5,1,4,6) -107.1143 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 2.3129 estimate D2E/DX2 ! ! D5 D(4,1,5,7) -121.8855 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 115.0763 estimate D2E/DX2 ! ! D7 D(5,2,4,1) 1.8542 estimate D2E/DX2 ! ! D8 D(5,2,4,3) -114.8969 estimate D2E/DX2 ! ! D9 D(5,2,4,6) 118.4695 estimate D2E/DX2 ! ! D10 D(4,2,5,1) -1.9971 estimate D2E/DX2 ! ! D11 D(4,2,5,7) 110.1456 estimate D2E/DX2 ! ! D12 D(4,2,5,8) -105.5396 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.251691 0.494797 -1.265382 2 17 0 -2.465524 0.186061 1.247955 3 35 0 -5.339402 -1.164147 -0.428231 4 13 0 -3.429402 -1.164170 -0.428231 5 13 0 -1.479891 1.694339 0.056528 6 17 0 -2.682761 -3.276072 -0.428231 7 17 0 -2.069231 3.848236 -0.119552 8 35 0 0.898702 1.505461 -0.080294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.541241 0.000000 3 Br 3.603731 3.590519 0.000000 4 Al 2.200000 2.358343 1.910000 0.000000 5 Al 1.944742 2.160064 4.827189 3.493803 0.000000 6 Cl 3.886656 3.852681 3.393813 2.240000 5.136815 7 Cl 3.548489 3.929205 5.992769 5.202842 2.240000 8 Br 3.514378 3.850076 6.794248 5.097105 2.390000 6 7 8 6 Cl 0.000000 7 Cl 7.157337 0.000000 8 Br 5.984229 3.781371 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.153196 0.135161 -1.080544 2 17 0 -0.066532 0.065054 1.450208 3 35 0 -3.210471 0.924497 -0.056057 4 13 0 -1.773823 -0.332100 -0.127514 5 13 0 1.596818 0.542143 0.157333 6 17 0 -2.598614 -2.413700 -0.062237 7 17 0 2.557423 2.550361 -0.091467 8 35 0 3.254128 -1.166139 -0.059913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6896913 0.2117768 0.1750979 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1681.8556715872 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.04304836 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.9990 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.59967-479.54236-100.90809-100.88806-100.83537 Alpha occ. eigenvalues -- -100.82911 -62.15819 -62.09559 -55.80260 -55.79140 Alpha occ. eigenvalues -- -55.76011 -55.75825 -55.75811 -55.69875 -55.69615 Alpha occ. eigenvalues -- -55.69610 -9.48798 -9.46007 -9.40141 -9.39499 Alpha occ. eigenvalues -- -8.68178 -8.61284 -7.25719 -7.24940 -7.24788 Alpha occ. eigenvalues -- -7.22896 -7.22316 -7.22117 -7.17144 -7.16498 Alpha occ. eigenvalues -- -7.16430 -7.16394 -7.15779 -7.15757 -6.47322 Alpha occ. eigenvalues -- -6.46280 -6.46170 -6.40370 -6.39390 -6.39357 Alpha occ. eigenvalues -- -4.27537 -4.25731 -2.82800 -2.82143 -2.82127 Alpha occ. eigenvalues -- -2.80837 -2.80522 -2.80316 -2.56759 -2.56234 Alpha occ. eigenvalues -- -2.56177 -2.55359 -2.55358 -2.49606 -2.49307 Alpha occ. eigenvalues -- -2.49294 -2.48519 -2.48518 -1.00087 -0.89920 Alpha occ. eigenvalues -- -0.87946 -0.82854 -0.82381 -0.76749 -0.59727 Alpha occ. eigenvalues -- -0.52143 -0.49344 -0.48181 -0.46381 -0.41507 Alpha occ. eigenvalues -- -0.41141 -0.40377 -0.38615 -0.37304 -0.36611 Alpha occ. eigenvalues -- -0.36040 -0.34345 -0.33976 -0.33539 -0.33466 Alpha occ. eigenvalues -- -0.29997 -0.29672 Alpha virt. eigenvalues -- -0.10233 -0.07146 -0.02916 0.00490 0.01469 Alpha virt. eigenvalues -- 0.02826 0.05245 0.06161 0.12229 0.14472 Alpha virt. eigenvalues -- 0.14904 0.16416 0.18957 0.19726 0.21162 Alpha virt. eigenvalues -- 0.21909 0.49799 0.51377 0.53382 0.53751 Alpha virt. eigenvalues -- 0.54387 0.57177 0.57780 0.58939 0.61288 Alpha virt. eigenvalues -- 0.62941 0.64618 0.65869 0.66368 0.68573 Alpha virt. eigenvalues -- 0.69175 0.71568 0.72703 0.73305 0.76785 Alpha virt. eigenvalues -- 0.79196 0.80834 0.87195 0.91190 0.98448 Alpha virt. eigenvalues -- 24.51339 24.95185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.705765 -0.260029 -0.025308 0.020570 -0.017117 -0.010858 2 Cl -0.260029 17.649107 -0.026361 0.047514 0.047704 -0.011205 3 Br -0.025308 -0.026361 34.730292 0.410151 -0.007103 -0.060078 4 Al 0.020570 0.047514 0.410151 11.496586 -0.087814 0.277220 5 Al -0.017117 0.047704 -0.007103 -0.087814 11.549978 -0.004110 6 Cl -0.010858 -0.011205 -0.060078 0.277220 -0.004110 17.158072 7 Cl -0.023272 -0.009632 0.000008 -0.004621 0.268106 0.000000 8 Br -0.034317 -0.017032 -0.000001 -0.006087 0.363663 0.000006 7 8 1 Cl -0.023272 -0.034317 2 Cl -0.009632 -0.017032 3 Br 0.000008 -0.000001 4 Al -0.004621 -0.006087 5 Al 0.268106 0.363663 6 Cl 0.000000 0.000006 7 Cl 17.152276 -0.024970 8 Br -0.024970 34.947877 Mulliken charges: 1 1 Cl -0.355434 2 Cl -0.420066 3 Br -0.021599 4 Al 0.846483 5 Al 0.886694 6 Cl -0.349046 7 Cl -0.357893 8 Br -0.229138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.355434 2 Cl -0.420066 3 Br -0.021599 4 Al 0.846483 5 Al 0.886694 6 Cl -0.349046 7 Cl -0.357893 8 Br -0.229138 Electronic spatial extent (au): = 5206.1931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9993 Y= 1.2028 Z= -0.4011 Tot= 3.2563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.0885 YY= -127.6001 ZZ= -114.5015 XY= -9.5084 XZ= 2.2092 YZ= 0.8754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3585 YY= -4.8700 ZZ= 8.2285 XY= -9.5084 XZ= 2.2092 YZ= 0.8754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8745 YYY= -7.5148 ZZZ= -7.8883 XYY= -4.6337 XXY= 5.4778 XXZ= 0.6678 XZZ= -3.2170 YZZ= -1.7429 YYZ= -0.4204 XYZ= 1.9914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4020.4161 YYYY= -1466.4497 ZZZZ= -413.6227 XXXY= -283.5767 XXXZ= -5.5803 YYYX= -283.2931 YYYZ= -1.4137 ZZZX= 2.8847 ZZZY= 1.3090 XXYY= -962.8358 XXZZ= -699.3473 YYZZ= -299.4450 XXYZ= 3.1054 YYXZ= -3.9838 ZZXY= -60.3553 N-N= 1.681855671587D+03 E-N=-2.114379531950D+04 KE= 7.445159720784D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.036286538 -0.054370891 -0.211581656 2 17 -0.021132770 -0.030082738 0.124594630 3 35 -0.226357681 0.009410123 -0.003509435 4 13 0.199014273 -0.046090729 0.016084642 5 13 0.095185266 0.120553717 0.065767860 6 17 0.007148812 0.017300990 -0.001785249 7 17 -0.002237432 -0.017394276 0.004922707 8 35 -0.015333931 0.000673805 0.005506501 ------------------------------------------------------------------- Cartesian Forces: Max 0.226357681 RMS 0.088532874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.226359795 RMS 0.058445325 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02248 0.08882 0.08936 0.08976 0.11286 Eigenvalues --- 0.11781 0.13476 0.14181 0.17088 0.17088 Eigenvalues --- 0.17594 0.18687 0.19487 0.19820 0.21656 Eigenvalues --- 0.24999 0.30459 0.40581 RFO step: Lambda=-2.24455815D-01 EMin= 2.24799041D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05558415 RMS(Int)= 0.00135485 Iteration 2 RMS(Cart)= 0.00196255 RMS(Int)= 0.00044848 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00044848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.04468 0.00000 0.05118 0.05159 4.20899 R2 3.67503 0.16332 0.00000 0.11908 0.11933 3.79435 R3 4.45662 0.04267 0.00000 0.05080 0.05057 4.50719 R4 4.08193 0.07434 0.00000 0.07692 0.07653 4.15846 R5 3.60938 0.22636 0.00000 0.19596 0.19596 3.80534 R6 4.23299 -0.01393 0.00000 -0.01614 -0.01614 4.21685 R7 4.23299 -0.01653 0.00000 -0.01915 -0.01915 4.21384 R8 4.51645 -0.01563 0.00000 -0.02285 -0.02285 4.49360 A1 2.00305 -0.09852 0.00000 -0.09111 -0.09029 1.91276 A2 1.76628 -0.04592 0.00000 -0.05462 -0.05589 1.71039 A3 1.18092 0.08052 0.00000 0.07637 0.07702 1.25795 A4 2.13568 -0.01849 0.00000 -0.01777 -0.01842 2.11725 A5 2.13237 -0.02550 0.00000 -0.02608 -0.02639 2.10598 A6 1.99183 -0.02126 0.00000 -0.01360 -0.01344 1.97839 A7 1.98620 -0.02631 0.00000 -0.02097 -0.02057 1.96564 A8 1.91063 0.02360 0.00000 0.01923 0.01865 1.92929 A9 1.33166 0.06393 0.00000 0.06940 0.06920 1.40086 A10 2.02112 -0.02148 0.00000 -0.01838 -0.01786 2.00326 A11 1.88316 -0.00484 0.00000 0.00034 0.00051 1.88367 A12 2.20772 -0.02440 0.00000 -0.02658 -0.02682 2.18089 A13 2.01586 -0.00963 0.00000 -0.01087 -0.01163 2.00423 A14 1.91063 0.01037 0.00000 0.00612 0.00556 1.91620 D1 -0.03884 0.00179 0.00000 0.00185 0.00179 -0.03704 D2 1.79779 0.02462 0.00000 0.03149 0.03112 1.82891 D3 -1.86950 -0.01660 0.00000 -0.02090 -0.02028 -1.88978 D4 0.04037 -0.00150 0.00000 -0.00164 -0.00161 0.03876 D5 -2.12730 -0.00044 0.00000 -0.00054 -0.00040 -2.12770 D6 2.00846 0.00478 0.00000 0.00402 0.00429 2.01275 D7 0.03236 0.00054 0.00000 -0.00009 -0.00021 0.03216 D8 -2.00533 -0.00743 0.00000 -0.00584 -0.00596 -2.01129 D9 2.06768 0.00143 0.00000 -0.00231 -0.00255 2.06513 D10 -0.03486 -0.00001 0.00000 0.00029 0.00042 -0.03443 D11 1.92240 0.01706 0.00000 0.02495 0.02426 1.94666 D12 -1.84201 -0.02353 0.00000 -0.03153 -0.03111 -1.87313 Item Value Threshold Converged? Maximum Force 0.226360 0.000450 NO RMS Force 0.058445 0.000300 NO Maximum Displacement 0.209010 0.001800 NO RMS Displacement 0.056047 0.001200 NO Predicted change in Energy=-8.967468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.241758 0.485957 -1.375985 2 17 0 -2.455072 0.176071 1.314381 3 35 0 -5.421860 -1.142524 -0.420819 4 13 0 -3.408193 -1.153713 -0.421115 5 13 0 -1.472472 1.679856 0.043315 6 17 0 -2.636884 -3.247630 -0.419935 7 17 0 -2.079826 3.820228 -0.105823 8 35 0 0.896865 1.506261 -0.059454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.716542 0.000000 3 Br 3.698290 3.681228 0.000000 4 Al 2.227300 2.385101 2.013698 0.000000 5 Al 2.007886 2.200563 4.876362 3.462920 0.000000 6 Cl 3.874253 3.842218 3.491069 2.231459 5.084346 7 Cl 3.571680 3.929080 5.991438 5.157912 2.229869 8 Br 3.553199 3.859056 6.860972 5.073439 2.377910 6 7 8 6 Cl 0.000000 7 Cl 7.096732 0.000000 8 Br 5.934375 3.770581 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.150606 0.118117 -1.194359 2 17 0 -0.054661 0.038101 1.513235 3 35 0 -3.269503 0.928162 -0.043694 4 13 0 -1.738632 -0.377589 -0.123882 5 13 0 1.588378 0.546003 0.140305 6 17 0 -2.495372 -2.475940 -0.063207 7 17 0 2.491585 2.573187 -0.076620 8 35 0 3.280549 -1.113827 -0.049373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6697835 0.2096001 0.1741173 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1660.4642280173 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.38D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000959 -0.000285 -0.007791 Ang= -0.90 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.12540814 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.027905982 -0.040251359 -0.145034053 2 17 -0.014948642 -0.019821023 0.073648206 3 35 -0.132498327 0.008454601 -0.002853783 4 13 0.112496842 -0.039189702 0.016365926 5 13 0.074294760 0.089802687 0.050811712 6 17 0.004983278 0.016330319 -0.001755337 7 17 -0.002835059 -0.015188613 0.004175020 8 35 -0.013586870 -0.000136910 0.004642308 ------------------------------------------------------------------- Cartesian Forces: Max 0.145034053 RMS 0.057188222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132544257 RMS 0.036995052 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.24D-02 DEPred=-8.97D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1515D-01 Trust test= 9.18D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09843356 RMS(Int)= 0.03407659 Iteration 2 RMS(Cart)= 0.02961961 RMS(Int)= 0.00256747 Iteration 3 RMS(Cart)= 0.00010206 RMS(Int)= 0.00256668 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00256668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20899 0.03382 0.10318 0.00000 0.10523 4.31421 R2 3.79435 0.11911 0.23865 0.00000 0.23958 4.03393 R3 4.50719 0.02470 0.10113 0.00000 0.10023 4.60742 R4 4.15846 0.04750 0.15307 0.00000 0.15112 4.30958 R5 3.80534 0.13254 0.39192 0.00000 0.39192 4.19726 R6 4.21685 -0.01360 -0.03228 0.00000 -0.03228 4.18457 R7 4.21384 -0.01409 -0.03829 0.00000 -0.03829 4.17555 R8 4.49360 -0.01373 -0.04569 0.00000 -0.04569 4.44791 A1 1.91276 -0.05916 -0.18059 0.00000 -0.17595 1.73681 A2 1.71039 -0.02358 -0.11177 0.00000 -0.11855 1.59185 A3 1.25795 0.04905 0.15404 0.00000 0.15770 1.41564 A4 2.11725 -0.01463 -0.03684 0.00000 -0.04060 2.07666 A5 2.10598 -0.01884 -0.05277 0.00000 -0.05443 2.05155 A6 1.97839 -0.01305 -0.02687 0.00000 -0.02600 1.95239 A7 1.96564 -0.01603 -0.04113 0.00000 -0.03879 1.92684 A8 1.92929 0.01908 0.03731 0.00000 0.03374 1.96303 A9 1.40086 0.03375 0.13840 0.00000 0.13692 1.53778 A10 2.00326 -0.01164 -0.03572 0.00000 -0.03277 1.97049 A11 1.88367 0.00041 0.00101 0.00000 0.00181 1.88548 A12 2.18089 -0.01849 -0.05364 0.00000 -0.05480 2.12610 A13 2.00423 -0.00723 -0.02326 0.00000 -0.02757 1.97666 A14 1.91620 0.00976 0.01113 0.00000 0.00778 1.92398 D1 -0.03704 0.00174 0.00358 0.00000 0.00330 -0.03374 D2 1.82891 0.01494 0.06224 0.00000 0.05959 1.88850 D3 -1.88978 -0.00823 -0.04056 0.00000 -0.03663 -1.92640 D4 0.03876 -0.00166 -0.00321 0.00000 -0.00310 0.03566 D5 -2.12770 0.00513 -0.00080 0.00000 -0.00021 -2.12791 D6 2.01275 0.00011 0.00859 0.00000 0.01032 2.02308 D7 0.03216 -0.00030 -0.00042 0.00000 -0.00100 0.03115 D8 -2.01129 -0.00176 -0.01192 0.00000 -0.01278 -2.02407 D9 2.06513 -0.00351 -0.00510 0.00000 -0.00622 2.05891 D10 -0.03443 0.00078 0.00084 0.00000 0.00150 -0.03294 D11 1.94666 0.00756 0.04852 0.00000 0.04424 1.99090 D12 -1.87313 -0.01465 -0.06223 0.00000 -0.05937 -1.93250 Item Value Threshold Converged? Maximum Force 0.132544 0.000450 NO RMS Force 0.036995 0.000300 NO Maximum Displacement 0.412822 0.001800 NO RMS Displacement 0.114202 0.001200 NO Predicted change in Energy=-5.118261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.225447 0.465392 -1.594441 2 17 0 -2.433869 0.157817 1.454850 3 35 0 -5.577349 -1.089747 -0.408819 4 13 0 -3.356480 -1.121137 -0.404608 5 13 0 -1.465589 1.640321 0.017686 6 17 0 -2.539028 -3.179107 -0.406797 7 17 0 -2.104947 3.753045 -0.082198 8 35 0 0.883509 1.497923 -0.021110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.071843 0.000000 3 Br 3.880645 3.861495 0.000000 4 Al 2.282984 2.438139 2.221095 0.000000 5 Al 2.134665 2.280531 4.953962 3.373344 0.000000 6 Cl 3.845933 3.822544 3.687387 2.214378 4.955737 7 Cl 3.620782 3.923820 5.967989 5.042612 2.209606 8 Br 3.634157 3.870315 6.970584 4.998406 2.353731 6 7 8 6 Cl 0.000000 7 Cl 6.953309 0.000000 8 Br 5.808366 3.744353 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.141780 0.084241 -1.418640 2 17 0 -0.025415 -0.012263 1.647131 3 35 0 -3.380133 0.922479 -0.021182 4 13 0 -1.649132 -0.466138 -0.114136 5 13 0 1.558470 0.554489 0.107352 6 17 0 -2.266058 -2.592297 -0.065991 7 17 0 2.343069 2.613880 -0.052875 8 35 0 3.319882 -1.000739 -0.029544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6320445 0.2062683 0.1732429 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1624.6449271544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.001393 -0.000703 -0.016644 Ang= -1.92 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20196367 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.016368607 -0.020938097 -0.060952065 2 17 -0.008143154 -0.007770628 0.014509374 3 35 -0.022547913 0.005831829 -0.001888380 4 13 0.012947352 -0.026765870 0.014908101 5 13 0.045926484 0.048979144 0.029017787 6 17 0.002267782 0.013297559 -0.001489264 7 17 -0.004487695 -0.010701706 0.002875830 8 35 -0.009594249 -0.001932230 0.003018618 ------------------------------------------------------------------- Cartesian Forces: Max 0.060952065 RMS 0.022539996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058395001 RMS 0.013257055 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02167 0.08884 0.11148 0.11793 0.12002 Eigenvalues --- 0.13392 0.13927 0.15010 0.16705 0.17086 Eigenvalues --- 0.17138 0.17634 0.18281 0.19462 0.21642 Eigenvalues --- 0.24788 0.28550 0.37944 RFO step: Lambda=-1.56399787D-02 EMin= 2.16671047D-02 Quartic linear search produced a step of 0.79047. Iteration 1 RMS(Cart)= 0.10925929 RMS(Int)= 0.01763556 Iteration 2 RMS(Cart)= 0.01433036 RMS(Int)= 0.00337274 Iteration 3 RMS(Cart)= 0.00008103 RMS(Int)= 0.00337150 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00337150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31421 0.01660 0.08318 0.06822 0.15327 4.46748 R2 4.03393 0.05840 0.18938 0.09461 0.28501 4.31894 R3 4.60742 0.00314 0.07923 -0.02229 0.05591 4.66332 R4 4.30958 0.01554 0.11945 0.03752 0.15519 4.46477 R5 4.19726 0.02263 0.30980 -0.05355 0.25625 4.45352 R6 4.18457 -0.01152 -0.02552 -0.07233 -0.09785 4.08672 R7 4.17555 -0.00906 -0.03027 -0.05035 -0.08062 4.09493 R8 4.44791 -0.00951 -0.03612 -0.10609 -0.14221 4.30570 A1 1.73681 -0.01428 -0.13908 0.00723 -0.12669 1.61012 A2 1.59185 0.00159 -0.09371 0.04294 -0.05833 1.53352 A3 1.41564 0.01195 0.12465 -0.01291 0.11527 1.53092 A4 2.07666 -0.00880 -0.03209 -0.04057 -0.07764 1.99902 A5 2.05155 -0.00929 -0.04303 -0.04934 -0.09430 1.95726 A6 1.95239 -0.00381 -0.02055 0.01396 -0.00387 1.94852 A7 1.92684 -0.00396 -0.03066 0.00516 -0.02171 1.90514 A8 1.96303 0.01293 0.02667 0.06890 0.09026 2.05328 A9 1.53778 0.00085 0.10823 -0.03572 0.07079 1.60857 A10 1.97049 -0.00189 -0.02591 -0.00954 -0.03329 1.93719 A11 1.88548 0.00488 0.00143 0.04889 0.05139 1.93687 A12 2.12610 -0.01105 -0.04332 -0.06845 -0.11247 2.01363 A13 1.97666 -0.00342 -0.02180 -0.01143 -0.03891 1.93775 A14 1.92398 0.01023 0.00615 0.06852 0.07028 1.99426 D1 -0.03374 0.00188 0.00261 0.02340 0.02555 -0.00820 D2 1.88850 0.00357 0.04710 0.03101 0.07204 1.96054 D3 -1.92640 0.00048 -0.02895 0.02445 0.00228 -1.92412 D4 0.03566 -0.00203 -0.00245 -0.02525 -0.02710 0.00856 D5 -2.12791 0.01032 -0.00017 0.07066 0.07208 -2.05583 D6 2.02308 -0.00483 0.00816 -0.04424 -0.03331 1.98977 D7 0.03115 -0.00132 -0.00079 -0.02116 -0.02323 0.00793 D8 -2.02407 0.00386 -0.01010 0.02689 0.01530 -2.00877 D9 2.05891 -0.00724 -0.00492 -0.07811 -0.08448 1.97443 D10 -0.03294 0.00169 0.00118 0.02265 0.02474 -0.00820 D11 1.99090 -0.00295 0.03497 -0.03109 -0.00068 1.99022 D12 -1.93250 -0.00364 -0.04693 -0.01375 -0.05614 -1.98864 Item Value Threshold Converged? Maximum Force 0.058395 0.000450 NO RMS Force 0.013257 0.000300 NO Maximum Displacement 0.372456 0.001800 NO RMS Displacement 0.116558 0.001200 NO Predicted change in Energy=-5.593063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.251817 0.420227 -1.791536 2 17 0 -2.409814 0.167581 1.543819 3 35 0 -5.689385 -1.005660 -0.405886 4 13 0 -3.335638 -1.111017 -0.352943 5 13 0 -1.410190 1.614437 -0.033992 6 17 0 -2.417409 -3.068305 -0.405008 7 17 0 -2.166881 3.644954 -0.041818 8 35 0 0.861933 1.462287 0.041927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.348640 0.000000 3 Br 3.971153 3.991670 0.000000 4 Al 2.364091 2.467725 2.356699 0.000000 5 Al 2.285484 2.362653 5.031373 3.352189 0.000000 6 Cl 3.757624 3.777425 3.867859 2.162598 4.804187 7 Cl 3.669822 3.829541 5.845407 4.907346 2.166943 8 Br 3.760707 3.825739 7.015060 4.939374 2.278477 6 7 8 6 Cl 0.000000 7 Cl 6.727742 0.000000 8 Br 5.610713 3.734269 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.072169 0.053266 -1.620796 2 17 0 0.032475 -0.032945 1.726498 3 35 0 -3.453018 0.881418 0.009319 4 13 0 -1.590270 -0.560772 -0.056130 5 13 0 1.567994 0.559444 0.031392 6 17 0 -1.969422 -2.689863 -0.062951 7 17 0 2.116744 2.654750 -0.033475 8 35 0 3.338910 -0.873740 -0.004636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063713 0.2066728 0.1751160 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.3643498767 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.000837 -0.002921 -0.020207 Ang= 2.34 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22161720 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.007510561 -0.008316067 -0.009336188 2 17 -0.005028266 -0.003113837 -0.010595786 3 35 0.015233689 0.002204297 -0.000098615 4 13 -0.019882306 -0.002682834 0.007874523 5 13 0.013044483 0.015130976 0.011073866 6 17 0.003885286 0.000005617 -0.000516632 7 17 -0.006491447 0.000080765 0.000927097 8 35 0.006749123 -0.003308918 0.000671734 ------------------------------------------------------------------- Cartesian Forces: Max 0.019882306 RMS 0.008412489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016277682 RMS 0.005857074 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.97D-02 DEPred=-5.59D-03 R= 3.51D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 8.4853D-01 1.7560D+00 Trust test= 3.51D+00 RLast= 5.85D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02096 0.09136 0.09702 0.11911 0.13352 Eigenvalues --- 0.13385 0.13902 0.15199 0.15630 0.17088 Eigenvalues --- 0.17224 0.17353 0.17587 0.18852 0.20826 Eigenvalues --- 0.22624 0.27392 0.37402 RFO step: Lambda=-5.14109004D-03 EMin= 2.09550693D-02 Quartic linear search produced a step of 0.01682. Iteration 1 RMS(Cart)= 0.03815205 RMS(Int)= 0.00089798 Iteration 2 RMS(Cart)= 0.00086950 RMS(Int)= 0.00042002 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00042002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46748 0.00190 0.00258 0.01911 0.02152 4.48901 R2 4.31894 0.01628 0.00479 0.05420 0.05911 4.37805 R3 4.66332 -0.00704 0.00094 -0.04514 -0.04432 4.61901 R4 4.46477 0.00067 0.00261 0.01575 0.01854 4.48330 R5 4.45352 -0.01511 0.00431 -0.02508 -0.02077 4.43275 R6 4.08672 0.00165 -0.00165 0.00585 0.00421 4.09093 R7 4.09493 0.00234 -0.00136 0.00941 0.00805 4.10298 R8 4.30570 0.00698 -0.00239 0.06794 0.06555 4.37125 A1 1.61012 0.00435 -0.00213 0.01311 0.01104 1.62116 A2 1.53352 0.00935 -0.00098 0.03463 0.03395 1.56747 A3 1.53092 -0.00409 0.00194 -0.01195 -0.01051 1.52041 A4 1.99902 -0.00264 -0.00131 -0.01730 -0.01856 1.98046 A5 1.95726 -0.00215 -0.00159 -0.02297 -0.02468 1.93258 A6 1.94852 -0.00050 -0.00007 -0.00068 -0.00068 1.94784 A7 1.90514 0.00014 -0.00037 -0.00421 -0.00485 1.90029 A8 2.05328 0.00642 0.00152 0.04225 0.04359 2.09687 A9 1.60857 -0.00959 0.00119 -0.03557 -0.03445 1.57412 A10 1.93719 -0.00058 -0.00056 -0.01628 -0.01840 1.91879 A11 1.93687 0.00240 0.00086 0.01500 0.01568 1.95255 A12 2.01363 -0.00503 -0.00189 -0.03970 -0.04238 1.97125 A13 1.93775 0.00080 -0.00065 0.00369 0.00289 1.94064 A14 1.99426 0.00858 0.00118 0.05504 0.05611 2.05037 D1 -0.00820 0.00127 0.00043 0.01360 0.01376 0.00557 D2 1.96054 -0.00162 0.00121 0.00456 0.00561 1.96616 D3 -1.92412 0.00305 0.00004 0.02554 0.02544 -1.89869 D4 0.00856 -0.00135 -0.00046 -0.01433 -0.01429 -0.00573 D5 -2.05583 0.00870 0.00121 0.04961 0.05038 -2.00546 D6 1.98977 -0.00414 -0.00056 -0.02263 -0.02315 1.96662 D7 0.00793 -0.00121 -0.00039 -0.01309 -0.01336 -0.00543 D8 -2.00877 0.00345 0.00026 0.01081 0.01122 -1.99754 D9 1.97443 -0.00495 -0.00142 -0.04225 -0.04369 1.93074 D10 -0.00820 0.00128 0.00042 0.01362 0.01376 0.00556 D11 1.99022 -0.00584 -0.00001 -0.03426 -0.03300 1.95721 D12 -1.98864 0.00267 -0.00094 0.01197 0.01095 -1.97769 Item Value Threshold Converged? Maximum Force 0.016278 0.000450 NO RMS Force 0.005857 0.000300 NO Maximum Displacement 0.115693 0.001800 NO RMS Displacement 0.038222 0.001200 NO Predicted change in Energy=-2.624614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.273405 0.408437 -1.797615 2 17 0 -2.425668 0.173078 1.512054 3 35 0 -5.697222 -0.977262 -0.404293 4 13 0 -3.356898 -1.122400 -0.339709 5 13 0 -1.380301 1.628811 -0.042494 6 17 0 -2.385609 -3.056164 -0.399895 7 17 0 -2.223252 3.629643 -0.027438 8 35 0 0.923155 1.440363 0.053954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.321518 0.000000 3 Br 3.947661 3.962162 0.000000 4 Al 2.375480 2.444274 2.345709 0.000000 5 Al 2.316764 2.372461 5.055524 3.400652 0.000000 6 Cl 3.737602 3.753020 3.910068 2.164825 4.804933 7 Cl 3.675896 3.789307 5.782219 4.895363 2.171203 8 Br 3.835515 3.866094 7.062881 5.004156 2.313163 6 7 8 6 Cl 0.000000 7 Cl 6.698142 0.000000 8 Br 5.601130 3.833987 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.038692 0.055317 -1.626427 2 17 0 0.018311 -0.012194 1.694342 3 35 0 -3.464537 0.847068 0.012032 4 13 0 -1.607655 -0.585344 -0.038345 5 13 0 1.584266 0.586476 0.015666 6 17 0 -1.890411 -2.731586 -0.051179 7 17 0 2.007298 2.715649 -0.026603 8 35 0 3.388763 -0.860694 0.001184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983658 0.2061945 0.1737025 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1602.0978498845 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001403 -0.000450 -0.007757 Ang= 0.90 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22555381 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004606475 -0.005625608 -0.005768133 2 17 -0.003317115 -0.002360095 -0.007505878 3 35 0.013209618 0.000831762 0.000037024 4 13 -0.015814389 -0.000394130 0.005469390 5 13 0.015554428 0.009886346 0.007543459 6 17 0.002364003 0.000227012 -0.000344154 7 17 -0.003511467 -0.001179928 0.000671045 8 35 -0.003878603 -0.001385358 -0.000102753 ------------------------------------------------------------------- Cartesian Forces: Max 0.015814389 RMS 0.006607730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013126394 RMS 0.003966919 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.94D-03 DEPred=-2.62D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.4270D+00 5.1805D-01 Trust test= 1.50D+00 RLast= 1.73D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02064 0.05602 0.11626 0.12369 0.12946 Eigenvalues --- 0.13168 0.13882 0.14426 0.15234 0.15815 Eigenvalues --- 0.17173 0.17513 0.17731 0.17853 0.20027 Eigenvalues --- 0.21908 0.27480 0.31766 RFO step: Lambda=-3.50306599D-03 EMin= 2.06436439D-02 Quartic linear search produced a step of 1.22078. Iteration 1 RMS(Cart)= 0.06439862 RMS(Int)= 0.00382472 Iteration 2 RMS(Cart)= 0.00353018 RMS(Int)= 0.00223110 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00223110 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00223110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48901 0.00092 0.02627 0.00955 0.03486 4.52387 R2 4.37805 0.01025 0.07216 0.03706 0.10960 4.48765 R3 4.61901 -0.00531 -0.05410 -0.05378 -0.10825 4.51076 R4 4.48330 0.00021 0.02263 0.00754 0.03112 4.51443 R5 4.43275 -0.01313 -0.02535 -0.05449 -0.07984 4.35291 R6 4.09093 0.00086 0.00514 0.00606 0.01120 4.10213 R7 4.10298 0.00028 0.00983 -0.00445 0.00537 4.10835 R8 4.37125 -0.00375 0.08002 -0.12986 -0.04984 4.32140 A1 1.62116 0.00251 0.01348 0.01168 0.02482 1.64599 A2 1.56747 0.00600 0.04145 0.03181 0.07527 1.64274 A3 1.52041 -0.00252 -0.01283 -0.01148 -0.02692 1.49349 A4 1.98046 -0.00147 -0.02266 -0.01019 -0.03226 1.94819 A5 1.93258 -0.00157 -0.03012 -0.02050 -0.05137 1.88121 A6 1.94784 -0.00006 -0.00083 0.00386 0.00309 1.95093 A7 1.90029 -0.00015 -0.00592 -0.00537 -0.01335 1.88694 A8 2.09687 0.00386 0.05321 0.03086 0.08331 2.18018 A9 1.57412 -0.00599 -0.04206 -0.03210 -0.07393 1.50018 A10 1.91879 -0.00049 -0.02247 -0.01179 -0.04211 1.87668 A11 1.95255 0.00107 0.01915 0.00642 0.02451 1.97707 A12 1.97125 -0.00336 -0.05174 -0.03294 -0.08843 1.88282 A13 1.94064 0.00074 0.00353 0.00775 0.01052 1.95116 A14 2.05037 0.00526 0.06850 0.04327 0.11121 2.16158 D1 0.00557 0.00058 0.01680 0.00726 0.02262 0.02819 D2 1.96616 -0.00079 0.00685 0.00508 0.01142 1.97758 D3 -1.89869 0.00183 0.03105 0.01900 0.04862 -1.85007 D4 -0.00573 -0.00059 -0.01744 -0.00739 -0.02242 -0.02815 D5 -2.00546 0.00551 0.06150 0.04294 0.10140 -1.90405 D6 1.96662 -0.00223 -0.02827 -0.01186 -0.03986 1.92676 D7 -0.00543 -0.00058 -0.01630 -0.00711 -0.02258 -0.02801 D8 -1.99754 0.00205 0.01370 0.00817 0.02288 -1.97466 D9 1.93074 -0.00313 -0.05334 -0.03323 -0.08640 1.84433 D10 0.00556 0.00058 0.01680 0.00725 0.02266 0.02822 D11 1.95721 -0.00328 -0.04029 -0.02610 -0.05938 1.89784 D12 -1.97769 0.00184 0.01336 0.01256 0.02536 -1.95233 Item Value Threshold Converged? Maximum Force 0.013126 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.170365 0.001800 NO RMS Displacement 0.064683 0.001200 NO Predicted change in Energy=-3.321371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.301529 0.384232 -1.799333 2 17 0 -2.448741 0.182693 1.438517 3 35 0 -5.687169 -0.915204 -0.402980 4 13 0 -3.396308 -1.137171 -0.310141 5 13 0 -1.307128 1.654908 -0.056906 6 17 0 -2.326809 -3.024641 -0.386308 7 17 0 -2.313405 3.581057 0.004989 8 35 0 0.961889 1.398631 0.066726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.247455 0.000000 3 Br 3.885987 3.883800 0.000000 4 Al 2.393930 2.386992 2.303461 0.000000 5 Al 2.374763 2.388931 5.090187 3.496356 0.000000 6 Cl 3.690216 3.692132 3.967621 2.170753 4.800670 7 Cl 3.670887 3.690827 5.636052 4.851150 2.174046 8 Br 3.893723 3.872043 7.055808 5.056303 2.286788 6 7 8 6 Cl 0.000000 7 Cl 6.617291 0.000000 8 Br 5.530470 3.936286 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008370 0.042649 -1.626538 2 17 0 -0.001919 0.017710 1.620815 3 35 0 -3.448803 0.802765 0.012529 4 13 0 -1.635501 -0.617701 0.000509 5 13 0 1.637721 0.611267 -0.012054 6 17 0 -1.755139 -2.785026 -0.023183 7 17 0 1.830209 2.776771 -0.008016 8 35 0 3.416514 -0.825683 0.009692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5949425 0.2093006 0.1745563 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1606.9552034795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.002957 -0.000651 -0.010846 Ang= 1.29 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22883175 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000013971 -0.001172536 -0.002783564 2 17 -0.000111353 -0.000611705 0.001911848 3 35 0.003508548 -0.001090117 0.000077083 4 13 -0.002992201 0.001961272 -0.000056434 5 13 -0.001440583 0.001409510 0.001014961 6 17 -0.000575850 0.000372988 0.000016930 7 17 0.000637676 -0.000928997 0.000077231 8 35 0.000959792 0.000059585 -0.000258055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508548 RMS 0.001403899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595503 RMS 0.001076376 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.28D-03 DEPred=-3.32D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.4270D+00 9.9247D-01 Trust test= 9.87D-01 RLast= 3.31D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02020 0.05601 0.12175 0.12318 0.12729 Eigenvalues --- 0.12858 0.13438 0.14200 0.14560 0.15746 Eigenvalues --- 0.17188 0.17763 0.18036 0.18432 0.20002 Eigenvalues --- 0.21891 0.27644 0.31409 RFO step: Lambda=-1.63594275D-04 EMin= 2.01955675D-02 Quartic linear search produced a step of -0.03451. Iteration 1 RMS(Cart)= 0.00671482 RMS(Int)= 0.00006362 Iteration 2 RMS(Cart)= 0.00003463 RMS(Int)= 0.00005941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52387 0.00017 -0.00120 0.00228 0.00110 4.52497 R2 4.48765 0.00170 -0.00378 0.00886 0.00506 4.49271 R3 4.51076 0.00029 0.00374 -0.00263 0.00112 4.51188 R4 4.51443 0.00072 -0.00107 0.00486 0.00376 4.51818 R5 4.35291 -0.00360 0.00276 -0.01402 -0.01126 4.34165 R6 4.10213 -0.00061 -0.00039 -0.00318 -0.00356 4.09857 R7 4.10835 -0.00112 -0.00019 -0.00620 -0.00639 4.10197 R8 4.32140 0.00093 0.00172 0.00832 0.01004 4.33144 A1 1.64599 -0.00194 -0.00086 -0.00726 -0.00810 1.63789 A2 1.64274 -0.00173 -0.00260 -0.00512 -0.00777 1.63497 A3 1.49349 0.00204 0.00093 0.00771 0.00870 1.50219 A4 1.94819 0.00041 0.00111 0.00213 0.00320 1.95139 A5 1.88121 -0.00037 0.00177 -0.00354 -0.00175 1.87946 A6 1.95093 0.00047 -0.00011 0.00397 0.00383 1.95476 A7 1.88694 -0.00042 0.00046 -0.00252 -0.00200 1.88494 A8 2.18018 -0.00107 -0.00287 -0.00388 -0.00674 2.17345 A9 1.50018 0.00165 0.00255 0.00485 0.00738 1.50757 A10 1.87668 0.00015 0.00145 -0.00049 0.00117 1.87785 A11 1.97707 -0.00085 -0.00085 -0.00308 -0.00391 1.97315 A12 1.88282 -0.00012 0.00305 -0.00429 -0.00114 1.88168 A13 1.95116 0.00007 -0.00036 0.00188 0.00154 1.95270 A14 2.16158 -0.00026 -0.00384 0.00188 -0.00195 2.15963 D1 0.02819 -0.00032 -0.00078 -0.00333 -0.00408 0.02410 D2 1.97758 0.00103 -0.00039 0.00415 0.00379 1.98137 D3 -1.85007 -0.00051 -0.00168 -0.00302 -0.00466 -1.85473 D4 -0.02815 0.00032 0.00077 0.00337 0.00409 -0.02406 D5 -1.90405 -0.00007 -0.00350 0.00638 0.00296 -1.90109 D6 1.92676 0.00103 0.00138 0.00723 0.00859 1.93535 D7 -0.02801 0.00031 0.00078 0.00328 0.00405 -0.02396 D8 -1.97466 -0.00098 -0.00079 -0.00238 -0.00322 -1.97788 D9 1.84433 0.00056 0.00298 0.00195 0.00493 1.84927 D10 0.02822 -0.00032 -0.00078 -0.00334 -0.00410 0.02412 D11 1.89784 0.00036 0.00205 -0.00244 -0.00057 1.89726 D12 -1.95233 -0.00008 -0.00088 -0.00216 -0.00303 -1.95536 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.015814 0.001800 NO RMS Displacement 0.006722 0.001200 NO Predicted change in Energy=-8.620401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.298080 0.382323 -1.806909 2 17 0 -2.448956 0.181285 1.446886 3 35 0 -5.681489 -0.917298 -0.405858 4 13 0 -3.395862 -1.129781 -0.309542 5 13 0 -1.310720 1.651784 -0.055961 6 17 0 -2.332570 -3.018664 -0.383851 7 17 0 -2.316000 3.574582 0.007685 8 35 0 0.964476 1.400274 0.062114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.263489 0.000000 3 Br 3.885797 3.884432 0.000000 4 Al 2.394513 2.387585 2.297502 0.000000 5 Al 2.377441 2.390920 5.081951 3.485573 0.000000 6 Cl 3.686868 3.688471 3.953667 2.168868 4.792157 7 Cl 3.672001 3.688284 5.628012 4.837124 2.170667 8 Br 3.895349 3.880084 7.054005 5.054885 2.292099 6 7 8 6 Cl 0.000000 7 Cl 6.604882 0.000000 8 Br 5.531403 3.936001 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.007388 0.038495 -1.633292 2 17 0 -0.003281 0.018693 1.630135 3 35 0 -3.446251 0.797686 0.009044 4 13 0 -1.631642 -0.611446 0.001661 5 13 0 1.632259 0.611679 -0.009948 6 17 0 -1.756562 -2.776623 -0.018208 7 17 0 1.823363 2.773913 -0.005584 8 35 0 3.418759 -0.824233 0.007123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5959280 0.2092917 0.1748537 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.3497539048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000338 0.000056 -0.000244 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22895714 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000054525 -0.001011704 -0.001515224 2 17 0.000012357 -0.000358507 0.000757501 3 35 0.001987650 -0.000686101 0.000049262 4 13 -0.002025354 0.001650750 -0.000080024 5 13 0.000540220 0.000504972 0.000954804 6 17 -0.000111093 -0.000153998 0.000007074 7 17 0.000110666 -0.000079399 0.000083095 8 35 -0.000459921 0.000133987 -0.000256487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025354 RMS 0.000844037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040632 RMS 0.000578954 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.25D-04 DEPred=-8.62D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.6691D+00 9.0516D-02 Trust test= 1.45D+00 RLast= 3.02D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01967 0.05536 0.09288 0.12236 0.12662 Eigenvalues --- 0.12827 0.13484 0.14243 0.14763 0.15919 Eigenvalues --- 0.16818 0.17262 0.18017 0.18455 0.19922 Eigenvalues --- 0.21180 0.22257 0.30981 RFO step: Lambda=-4.21387685D-05 EMin= 1.96697045D-02 Quartic linear search produced a step of 0.84650. Iteration 1 RMS(Cart)= 0.00814450 RMS(Int)= 0.00004501 Iteration 2 RMS(Cart)= 0.00005555 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52497 -0.00005 0.00093 -0.00050 0.00045 4.52542 R2 4.49271 0.00123 0.00428 0.00526 0.00954 4.50225 R3 4.51188 0.00009 0.00095 -0.00247 -0.00152 4.51036 R4 4.51818 0.00029 0.00318 0.00121 0.00438 4.52256 R5 4.34165 -0.00204 -0.00953 -0.00682 -0.01636 4.32529 R6 4.09857 0.00008 -0.00302 0.00344 0.00043 4.09899 R7 4.10197 -0.00012 -0.00541 0.00331 -0.00210 4.09987 R8 4.33144 -0.00048 0.00850 -0.01061 -0.00211 4.32933 A1 1.63789 -0.00088 -0.00686 -0.00125 -0.00811 1.62978 A2 1.63497 -0.00069 -0.00658 0.00017 -0.00642 1.62855 A3 1.50219 0.00094 0.00736 0.00160 0.00895 1.51114 A4 1.95139 0.00038 0.00271 0.00250 0.00514 1.95652 A5 1.87946 -0.00023 -0.00148 -0.00191 -0.00340 1.87606 A6 1.95476 0.00040 0.00325 0.00309 0.00627 1.96104 A7 1.88494 -0.00029 -0.00169 -0.00196 -0.00365 1.88129 A8 2.17345 -0.00068 -0.00570 -0.00214 -0.00785 2.16560 A9 1.50757 0.00064 0.00625 -0.00035 0.00586 1.51343 A10 1.87785 0.00020 0.00099 0.00048 0.00149 1.87933 A11 1.97315 -0.00056 -0.00331 -0.00254 -0.00588 1.96727 A12 1.88168 -0.00003 -0.00097 -0.00202 -0.00299 1.87869 A13 1.95270 0.00013 0.00131 0.00177 0.00310 1.95580 A14 2.15963 -0.00012 -0.00165 0.00186 0.00020 2.15984 D1 0.02410 -0.00025 -0.00346 -0.00350 -0.00699 0.01711 D2 1.98137 0.00060 0.00321 0.00071 0.00397 1.98535 D3 -1.85473 -0.00024 -0.00394 -0.00189 -0.00583 -1.86056 D4 -0.02406 0.00025 0.00346 0.00352 0.00699 -0.01707 D5 -1.90109 0.00008 0.00251 0.00573 0.00824 -1.89285 D6 1.93535 0.00062 0.00727 0.00503 0.01227 1.94762 D7 -0.02396 0.00025 0.00343 0.00346 0.00692 -0.01704 D8 -1.97788 -0.00059 -0.00273 -0.00017 -0.00296 -1.98085 D9 1.84927 0.00030 0.00417 0.00190 0.00608 1.85534 D10 0.02412 -0.00025 -0.00347 -0.00351 -0.00700 0.01712 D11 1.89726 0.00016 -0.00049 -0.00318 -0.00370 1.89357 D12 -1.95536 0.00007 -0.00257 -0.00080 -0.00339 -1.95875 Item Value Threshold Converged? Maximum Force 0.002041 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.017524 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-5.437621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.291080 0.377499 -1.814751 2 17 0 -2.447459 0.178632 1.454192 3 35 0 -5.674397 -0.918072 -0.410214 4 13 0 -3.396782 -1.120508 -0.308690 5 13 0 -1.311505 1.649066 -0.054125 6 17 0 -2.340449 -3.013679 -0.379634 7 17 0 -2.321196 3.568175 0.013140 8 35 0 0.963668 1.403391 0.054645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.278717 0.000000 3 Br 3.885623 3.884829 0.000000 4 Al 2.394749 2.386782 2.288847 0.000000 5 Al 2.382489 2.393238 5.074626 3.476166 0.000000 6 Cl 3.682674 3.683099 3.937984 2.169094 4.786009 7 Cl 3.677295 3.685319 5.616903 4.821225 2.169557 8 Br 3.891078 3.885171 7.047638 5.051298 2.290982 6 7 8 6 Cl 0.000000 7 Cl 6.593591 0.000000 8 Br 5.533200 3.934253 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004656 0.028489 -1.639831 2 17 0 -0.004036 0.018495 1.638871 3 35 0 -3.441293 0.794770 0.003461 4 13 0 -1.628174 -0.602163 0.003729 5 13 0 1.629943 0.609568 -0.006830 6 17 0 -1.761812 -2.767098 -0.009131 7 17 0 1.816439 2.771088 -0.001457 8 35 0 3.418325 -0.822279 0.003299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5971092 0.2094611 0.1752834 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.3707796410 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000665 0.000086 0.000021 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22901685 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000125855 -0.000616461 -0.000126764 2 17 0.000160134 0.000026150 -0.000188920 3 35 -0.000287567 -0.000175380 -0.000002878 4 13 0.000018702 0.000649790 -0.000231395 5 13 0.000449018 0.000088829 0.000614587 6 17 0.000074474 -0.000221321 0.000019364 7 17 -0.000093732 0.000169090 0.000036403 8 35 -0.000195175 0.000079304 -0.000120398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649790 RMS 0.000274108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523034 RMS 0.000185718 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.97D-05 DEPred=-5.44D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 1.6691D+00 1.1031D-01 Trust test= 1.10D+00 RLast= 3.68D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01880 0.05454 0.08058 0.12239 0.12778 Eigenvalues --- 0.12930 0.13578 0.14280 0.14838 0.15879 Eigenvalues --- 0.16861 0.17257 0.17973 0.18434 0.20102 Eigenvalues --- 0.21901 0.23942 0.31481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.71460051D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10844 -0.10844 Iteration 1 RMS(Cart)= 0.00266137 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52542 -0.00027 0.00005 -0.00127 -0.00122 4.52420 R2 4.50225 0.00052 0.00103 0.00198 0.00301 4.50526 R3 4.51036 0.00005 -0.00016 -0.00002 -0.00018 4.51018 R4 4.52256 -0.00015 0.00048 -0.00043 0.00005 4.52261 R5 4.32529 0.00027 -0.00177 0.00084 -0.00093 4.32436 R6 4.09899 0.00023 0.00005 0.00113 0.00118 4.10017 R7 4.09987 0.00019 -0.00023 0.00086 0.00063 4.10050 R8 4.32933 -0.00021 -0.00023 -0.00083 -0.00106 4.32827 A1 1.62978 0.00012 -0.00088 0.00047 -0.00041 1.62936 A2 1.62855 0.00020 -0.00070 0.00074 0.00004 1.62859 A3 1.51114 -0.00010 0.00097 -0.00027 0.00070 1.51184 A4 1.95652 0.00029 0.00056 0.00163 0.00218 1.95871 A5 1.87606 -0.00002 -0.00037 -0.00036 -0.00073 1.87533 A6 1.96104 0.00023 0.00068 0.00133 0.00200 1.96304 A7 1.88129 -0.00011 -0.00040 -0.00095 -0.00134 1.87995 A8 2.16560 -0.00025 -0.00085 -0.00112 -0.00197 2.16363 A9 1.51343 -0.00022 0.00064 -0.00086 -0.00023 1.51320 A10 1.87933 0.00013 0.00016 0.00029 0.00045 1.87978 A11 1.96727 -0.00014 -0.00064 -0.00091 -0.00155 1.96572 A12 1.87869 0.00004 -0.00032 -0.00033 -0.00065 1.87803 A13 1.95580 0.00020 0.00034 0.00121 0.00154 1.95735 A14 2.15984 -0.00005 0.00002 0.00026 0.00028 2.16011 D1 0.01711 -0.00012 -0.00076 -0.00226 -0.00302 0.01410 D2 1.98535 0.00012 0.00043 -0.00076 -0.00032 1.98503 D3 -1.86056 0.00002 -0.00063 -0.00117 -0.00180 -1.86236 D4 -0.01707 0.00012 0.00076 0.00225 0.00301 -0.01406 D5 -1.89285 0.00015 0.00089 0.00285 0.00375 -1.88911 D6 1.94762 0.00023 0.00133 0.00309 0.00442 1.95203 D7 -0.01704 0.00012 0.00075 0.00224 0.00299 -0.01404 D8 -1.98085 -0.00018 -0.00032 0.00043 0.00011 -1.98074 D9 1.85534 0.00006 0.00066 0.00174 0.00240 1.85774 D10 0.01712 -0.00012 -0.00076 -0.00226 -0.00302 0.01410 D11 1.89357 -0.00006 -0.00040 -0.00224 -0.00265 1.89092 D12 -1.95875 0.00010 -0.00037 -0.00105 -0.00141 -1.96016 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.006305 0.001800 NO RMS Displacement 0.002662 0.001200 NO Predicted change in Energy=-3.753420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.287933 0.375049 -1.815215 2 17 0 -2.445673 0.177312 1.454442 3 35 0 -5.674854 -0.917694 -0.411481 4 13 0 -3.397661 -1.118852 -0.309061 5 13 0 -1.310499 1.649185 -0.053099 6 17 0 -2.343785 -3.014169 -0.378340 7 17 0 -2.323394 3.566960 0.014814 8 35 0 0.964601 1.406713 0.052504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.279426 0.000000 3 Br 3.887530 3.886942 0.000000 4 Al 2.394105 2.386685 2.288354 0.000000 5 Al 2.384083 2.393263 5.075914 3.476175 0.000000 6 Cl 3.681647 3.681714 3.936029 2.169718 4.787518 7 Cl 3.679478 3.684725 5.614814 4.818276 2.169891 8 Br 3.889946 3.886749 7.049859 5.053567 2.290420 6 7 8 6 Cl 0.000000 7 Cl 6.592893 0.000000 8 Br 5.538523 3.934336 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003380 0.023654 -1.639906 2 17 0 -0.003617 0.016951 1.639513 3 35 0 -3.441683 0.795431 0.001836 4 13 0 -1.628328 -0.600385 0.003825 5 13 0 1.630789 0.608689 -0.005563 6 17 0 -1.765308 -2.765753 -0.006093 7 17 0 1.814171 2.770811 -0.000335 8 35 0 3.420434 -0.820694 0.002123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5974291 0.2093172 0.1752198 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1608.2345170085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000226 0.000021 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22902291 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000139987 -0.000454945 0.000017350 2 17 0.000155203 0.000102984 -0.000214037 3 35 -0.000404293 -0.000083532 -0.000000246 4 13 0.000258199 0.000336658 -0.000250113 5 13 0.000228446 0.000071375 0.000487344 6 17 0.000021255 -0.000107652 0.000021635 7 17 -0.000052037 0.000069040 0.000014567 8 35 -0.000066785 0.000066072 -0.000076499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487344 RMS 0.000209168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397548 RMS 0.000150098 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -6.05D-06 DEPred=-3.75D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.6691D+00 3.3332D-02 Trust test= 1.61D+00 RLast= 1.11D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01220 0.05318 0.06557 0.12225 0.12931 Eigenvalues --- 0.12973 0.13566 0.13924 0.14960 0.15553 Eigenvalues --- 0.16976 0.17264 0.18089 0.18383 0.20017 Eigenvalues --- 0.22028 0.23252 0.27036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.54706047D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.44799 -2.67064 0.22265 Iteration 1 RMS(Cart)= 0.00726295 RMS(Int)= 0.00002195 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52420 -0.00026 -0.00308 -0.00144 -0.00452 4.51968 R2 4.50526 0.00036 0.00525 0.00067 0.00592 4.51118 R3 4.51018 0.00007 -0.00011 0.00120 0.00108 4.51126 R4 4.52261 -0.00019 -0.00086 -0.00111 -0.00197 4.52065 R5 4.32436 0.00040 0.00136 0.00075 0.00211 4.32648 R6 4.10017 0.00010 0.00279 -0.00104 0.00175 4.10192 R7 4.10050 0.00008 0.00201 -0.00125 0.00077 4.10127 R8 4.32827 -0.00007 -0.00213 0.00102 -0.00111 4.32716 A1 1.62936 0.00016 0.00079 0.00007 0.00084 1.63021 A2 1.62859 0.00021 0.00152 -0.00013 0.00138 1.62996 A3 1.51184 -0.00015 -0.00028 0.00003 -0.00026 1.51158 A4 1.95871 0.00020 0.00420 0.00068 0.00490 1.96360 A5 1.87533 0.00003 -0.00103 0.00066 -0.00038 1.87495 A6 1.96304 0.00013 0.00350 -0.00004 0.00347 1.96650 A7 1.87995 -0.00005 -0.00247 -0.00011 -0.00257 1.87737 A8 2.16363 -0.00015 -0.00309 -0.00088 -0.00397 2.15966 A9 1.51320 -0.00022 -0.00187 0.00007 -0.00180 1.51139 A10 1.87978 0.00006 0.00077 -0.00016 0.00060 1.88038 A11 1.96572 -0.00005 -0.00248 -0.00015 -0.00262 1.96310 A12 1.87803 0.00002 -0.00093 0.00019 -0.00074 1.87729 A13 1.95735 0.00018 0.00309 0.00083 0.00391 1.96126 A14 2.16011 -0.00004 0.00063 -0.00055 0.00007 2.16019 D1 0.01410 -0.00007 -0.00583 -0.00164 -0.00746 0.00664 D2 1.98503 0.00003 -0.00166 -0.00160 -0.00326 1.98176 D3 -1.86236 0.00003 -0.00311 -0.00156 -0.00467 -1.86703 D4 -0.01406 0.00007 0.00580 0.00163 0.00744 -0.00662 D5 -1.88911 0.00011 0.00734 0.00142 0.00876 -1.88034 D6 1.95203 0.00016 0.00808 0.00255 0.01064 1.96267 D7 -0.01404 0.00007 0.00578 0.00163 0.00742 -0.00662 D8 -1.98074 -0.00010 0.00092 0.00088 0.00182 -1.97892 D9 1.85774 0.00005 0.00451 0.00233 0.00685 1.86459 D10 0.01410 -0.00007 -0.00583 -0.00164 -0.00747 0.00663 D11 1.89092 -0.00007 -0.00566 -0.00179 -0.00744 1.88348 D12 -1.96016 0.00006 -0.00271 -0.00160 -0.00429 -1.96446 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.020730 0.001800 NO RMS Displacement 0.007259 0.001200 NO Predicted change in Energy=-5.497623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.280061 0.368780 -1.814449 2 17 0 -2.439938 0.173689 1.453551 3 35 0 -5.677656 -0.914965 -0.413593 4 13 0 -3.399403 -1.116717 -0.310897 5 13 0 -1.307775 1.649927 -0.050331 6 17 0 -2.353251 -3.017515 -0.375972 7 17 0 -2.329215 3.563624 0.017604 8 35 0 0.968099 1.417683 0.048651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.277720 0.000000 3 Br 3.892820 3.892841 0.000000 4 Al 2.391714 2.387258 2.289473 0.000000 5 Al 2.387214 2.392223 5.080008 3.478092 0.000000 6 Cl 3.679886 3.679463 3.933675 2.170645 4.794171 7 Cl 3.683187 3.683187 5.608542 4.812360 2.170297 8 Br 3.888687 3.890498 7.058397 5.062364 2.289833 6 7 8 6 Cl 0.000000 7 Cl 6.592941 0.000000 8 Br 5.557216 3.934247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000456 0.011420 -1.638413 2 17 0 -0.001948 0.011190 1.639307 3 35 0 -3.443277 0.798950 -0.001089 4 13 0 -1.629705 -0.598414 0.002912 5 13 0 1.633077 0.606304 -0.002420 6 17 0 -1.776391 -2.764095 -0.000080 7 17 0 1.807668 2.769564 0.001464 8 35 0 3.428001 -0.815519 -0.000200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5982384 0.2088306 0.1749241 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.6017705993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000444 0.000031 -0.000012 Ang= 0.05 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22903078 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000144742 -0.000111181 0.000035754 2 17 0.000082564 0.000173097 -0.000084553 3 35 -0.000069482 0.000046158 0.000020425 4 13 0.000184400 -0.000115142 -0.000189963 5 13 -0.000035896 -0.000026795 0.000226151 6 17 -0.000051083 0.000048837 0.000014118 7 17 -0.000006015 -0.000053446 -0.000022364 8 35 0.000040254 0.000038472 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226151 RMS 0.000098759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177757 RMS 0.000065775 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -7.87D-06 DEPred=-5.50D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.6691D+00 8.0807D-02 Trust test= 1.43D+00 RLast= 2.69D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00960 0.05406 0.06808 0.12179 0.12401 Eigenvalues --- 0.12938 0.13168 0.13606 0.15092 0.15349 Eigenvalues --- 0.16797 0.17197 0.17308 0.18174 0.20235 Eigenvalues --- 0.20502 0.22823 0.26528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.87176242D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56773 -1.56378 1.05429 -0.05825 Iteration 1 RMS(Cart)= 0.00319895 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51968 -0.00014 -0.00133 -0.00064 -0.00197 4.51772 R2 4.51118 0.00011 0.00091 0.00061 0.00153 4.51271 R3 4.51126 0.00008 0.00071 0.00044 0.00115 4.51241 R4 4.52065 -0.00018 -0.00091 -0.00076 -0.00167 4.51898 R5 4.32648 0.00007 0.00118 -0.00037 0.00080 4.32728 R6 4.10192 -0.00007 -0.00016 -0.00002 -0.00017 4.10175 R7 4.10127 -0.00005 -0.00032 0.00014 -0.00017 4.10110 R8 4.32716 0.00004 0.00031 -0.00027 0.00004 4.32719 A1 1.63021 0.00004 0.00042 0.00006 0.00048 1.63069 A2 1.62996 0.00005 0.00037 0.00013 0.00050 1.63046 A3 1.51158 -0.00005 -0.00032 -0.00008 -0.00040 1.51117 A4 1.96360 -0.00003 0.00090 -0.00020 0.00070 1.96430 A5 1.87495 0.00008 0.00031 0.00046 0.00078 1.87573 A6 1.96650 -0.00009 0.00034 -0.00057 -0.00023 1.96628 A7 1.87737 0.00005 -0.00034 0.00016 -0.00017 1.87720 A8 2.15966 0.00002 -0.00074 0.00017 -0.00058 2.15908 A9 1.51139 -0.00004 -0.00045 -0.00009 -0.00055 1.51085 A10 1.88038 -0.00007 -0.00002 -0.00051 -0.00053 1.87985 A11 1.96310 0.00006 -0.00029 0.00019 -0.00010 1.96300 A12 1.87729 -0.00002 0.00006 -0.00015 -0.00009 1.87720 A13 1.96126 0.00007 0.00086 0.00034 0.00121 1.96247 A14 2.16019 -0.00001 -0.00022 0.00012 -0.00010 2.16008 D1 0.00664 0.00003 -0.00164 -0.00073 -0.00237 0.00426 D2 1.98176 -0.00009 -0.00130 -0.00141 -0.00271 1.97905 D3 -1.86703 -0.00001 -0.00120 -0.00090 -0.00209 -1.86912 D4 -0.00662 -0.00003 0.00163 0.00073 0.00237 -0.00426 D5 -1.88034 0.00001 0.00172 0.00093 0.00265 -1.87769 D6 1.96267 0.00004 0.00235 0.00109 0.00344 1.96611 D7 -0.00662 -0.00003 0.00164 0.00073 0.00237 -0.00426 D8 -1.97892 0.00003 0.00075 0.00105 0.00180 -1.97712 D9 1.86459 0.00004 0.00185 0.00120 0.00305 1.86764 D10 0.00663 0.00003 -0.00164 -0.00073 -0.00237 0.00426 D11 1.88348 -0.00006 -0.00180 -0.00130 -0.00310 1.88038 D12 -1.96446 -0.00003 -0.00123 -0.00094 -0.00217 -1.96663 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.009426 0.001800 NO RMS Displacement 0.003198 0.001200 NO Predicted change in Energy=-6.292848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.277508 0.366565 -1.813992 2 17 0 -2.437326 0.172168 1.453049 3 35 0 -5.677749 -0.911626 -0.413414 4 13 0 -3.399327 -1.116833 -0.311870 5 13 0 -1.307050 1.649910 -0.049371 6 17 0 -2.357295 -3.019826 -0.375796 7 17 0 -2.332345 3.561476 0.017557 8 35 0 0.969401 1.422671 0.048401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276719 0.000000 3 Br 3.893203 3.893409 0.000000 4 Al 2.390673 2.387867 2.289897 0.000000 5 Al 2.388022 2.391341 5.079075 3.478706 0.000000 6 Cl 3.680002 3.679660 3.933362 2.170553 4.797499 7 Cl 3.683074 3.682264 5.602331 4.809735 2.170207 8 Br 3.889253 3.891347 7.060228 5.066030 2.289852 6 7 8 6 Cl 0.000000 7 Cl 6.593094 0.000000 8 Br 5.566204 3.934077 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.007236 -1.637883 2 17 0 -0.001247 0.008021 1.638835 3 35 0 -3.442084 0.801326 -0.001267 4 13 0 -1.630400 -0.599180 0.002048 5 13 0 1.633199 0.605104 -0.001466 6 17 0 -1.781784 -2.764447 0.000847 7 17 0 1.803472 2.768619 0.001411 8 35 0 3.431117 -0.812963 -0.000508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984346 0.2087326 0.1748581 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.4917541992 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000006 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22903210 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000103590 -0.000038730 -0.000027315 2 17 0.000052322 0.000128487 -0.000015157 3 35 0.000040198 0.000049038 0.000020019 4 13 0.000063459 -0.000112731 -0.000120605 5 13 -0.000027435 -0.000061718 0.000150358 6 17 -0.000027124 0.000028307 0.000007853 7 17 -0.000016954 -0.000018389 -0.000023335 8 35 0.000019124 0.000025736 0.000008182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150358 RMS 0.000064287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120834 RMS 0.000049290 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.31D-06 DEPred=-6.29D-07 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 1.6691D+00 2.9270D-02 Trust test= 2.09D+00 RLast= 9.76D-03 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00594 0.05263 0.07344 0.08945 0.12233 Eigenvalues --- 0.12930 0.13125 0.13601 0.14951 0.15564 Eigenvalues --- 0.16276 0.17154 0.17403 0.18664 0.18943 Eigenvalues --- 0.20854 0.23060 0.25925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.89727037D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.73066 -3.66898 2.11492 -1.21254 0.03594 Iteration 1 RMS(Cart)= 0.00569083 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51772 -0.00007 -0.00258 0.00002 -0.00256 4.51516 R2 4.51271 0.00007 0.00182 0.00026 0.00208 4.51478 R3 4.51241 0.00007 0.00196 0.00050 0.00247 4.51488 R4 4.51898 -0.00012 -0.00281 -0.00021 -0.00302 4.51595 R5 4.32728 -0.00003 -0.00030 0.00043 0.00013 4.32741 R6 4.10175 -0.00004 -0.00075 0.00021 -0.00054 4.10121 R7 4.10110 -0.00001 -0.00037 0.00035 -0.00002 4.10108 R8 4.32719 0.00002 -0.00004 0.00005 0.00001 4.32721 A1 1.63069 -0.00003 0.00032 -0.00029 0.00003 1.63072 A2 1.63046 -0.00001 0.00034 -0.00029 0.00005 1.63051 A3 1.51117 0.00001 -0.00036 0.00024 -0.00012 1.51105 A4 1.96430 -0.00006 -0.00030 -0.00014 -0.00044 1.96386 A5 1.87573 0.00006 0.00175 0.00014 0.00189 1.87761 A6 1.96628 -0.00010 -0.00174 -0.00032 -0.00207 1.96421 A7 1.87720 0.00004 0.00049 0.00002 0.00051 1.87771 A8 2.15908 0.00005 0.00010 0.00011 0.00021 2.15929 A9 1.51085 0.00002 -0.00028 0.00034 0.00006 1.51091 A10 1.87985 -0.00008 -0.00153 -0.00017 -0.00170 1.87815 A11 1.96300 0.00005 0.00058 -0.00006 0.00052 1.96353 A12 1.87720 -0.00002 -0.00021 0.00026 0.00005 1.87725 A13 1.96247 0.00003 0.00134 -0.00006 0.00127 1.96374 A14 2.16008 0.00000 -0.00003 -0.00015 -0.00018 2.15990 D1 0.00426 0.00003 -0.00278 -0.00046 -0.00324 0.00103 D2 1.97905 -0.00008 -0.00486 -0.00072 -0.00558 1.97347 D3 -1.86912 -0.00002 -0.00324 -0.00056 -0.00380 -1.87293 D4 -0.00426 -0.00003 0.00277 0.00046 0.00323 -0.00103 D5 -1.87769 -0.00002 0.00313 0.00008 0.00322 -1.87447 D6 1.96611 0.00002 0.00417 0.00053 0.00470 1.97081 D7 -0.00426 -0.00003 0.00277 0.00046 0.00323 -0.00103 D8 -1.97712 0.00004 0.00345 0.00054 0.00399 -1.97313 D9 1.86764 0.00004 0.00451 0.00068 0.00519 1.87283 D10 0.00426 0.00003 -0.00278 -0.00046 -0.00323 0.00103 D11 1.88038 -0.00004 -0.00448 -0.00052 -0.00500 1.87538 D12 -1.96663 -0.00003 -0.00344 -0.00053 -0.00397 -1.97060 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015428 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-4.041185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.274008 0.363372 -1.814000 2 17 0 -2.432937 0.169507 1.452873 3 35 0 -5.676032 -0.903462 -0.412017 4 13 0 -3.398231 -1.117575 -0.313414 5 13 0 -1.306594 1.649202 -0.048031 6 17 0 -2.363578 -3.024298 -0.376349 7 17 0 -2.338538 3.557268 0.016226 8 35 0 0.970719 1.430492 0.049277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276477 0.000000 3 Br 3.891554 3.891881 0.000000 4 Al 2.389318 2.389172 2.289967 0.000000 5 Al 2.389120 2.389740 5.073516 3.478567 0.000000 6 Cl 3.681191 3.681203 3.933391 2.170267 4.802771 7 Cl 3.681693 3.681004 5.587519 4.804765 2.170197 8 Br 3.890861 3.891662 7.059705 5.070691 2.289859 6 7 8 6 Cl 0.000000 7 Cl 6.593311 0.000000 8 Br 5.580668 3.933885 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000017 0.001325 -1.638004 2 17 0 -0.000216 0.002037 1.638473 3 35 0 -3.437356 0.806058 -0.000538 4 13 0 -1.631237 -0.601735 0.000373 5 13 0 1.632090 0.602890 -0.000249 6 17 0 -1.790823 -2.766126 0.000713 7 17 0 1.794770 2.766981 0.000517 8 35 0 3.435235 -0.808535 -0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5984208 0.2087630 0.1748749 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5546431261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000026 0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22903340 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000003507 0.000006111 -0.000051360 2 17 0.000016479 0.000009874 0.000008981 3 35 0.000031680 0.000014575 0.000005822 4 13 -0.000036156 -0.000030895 0.000002799 5 13 -0.000013607 -0.000012442 0.000041596 6 17 0.000019848 -0.000004499 0.000000631 7 17 -0.000013383 0.000015182 -0.000011650 8 35 -0.000001353 0.000002095 0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051360 RMS 0.000020107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034608 RMS 0.000017060 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.30D-06 DEPred=-4.04D-07 R= 3.23D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.6691D+00 4.6771D-02 Trust test= 3.23D+00 RLast= 1.56D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00522 0.04578 0.06368 0.08868 0.12229 Eigenvalues --- 0.12930 0.13124 0.13596 0.14870 0.15466 Eigenvalues --- 0.15823 0.17066 0.17372 0.17929 0.18875 Eigenvalues --- 0.20826 0.21677 0.25893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.85326996D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51336 -1.37381 1.02957 -0.31558 0.14645 Iteration 1 RMS(Cart)= 0.00115037 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51516 0.00002 -0.00021 0.00013 -0.00008 4.51507 R2 4.51478 0.00003 0.00031 0.00016 0.00047 4.51525 R3 4.51488 0.00001 0.00049 -0.00009 0.00040 4.51528 R4 4.51595 -0.00002 -0.00046 -0.00002 -0.00048 4.51548 R5 4.32741 -0.00003 -0.00013 -0.00002 -0.00015 4.32726 R6 4.10121 0.00001 0.00000 0.00000 -0.00001 4.10120 R7 4.10108 0.00002 0.00018 -0.00004 0.00013 4.10121 R8 4.32721 0.00000 -0.00006 0.00005 -0.00001 4.32720 A1 1.63072 -0.00003 -0.00019 -0.00002 -0.00021 1.63051 A2 1.63051 -0.00002 -0.00018 0.00007 -0.00010 1.63040 A3 1.51105 0.00002 0.00014 -0.00002 0.00012 1.51118 A4 1.96386 -0.00002 -0.00032 -0.00002 -0.00034 1.96352 A5 1.87761 -0.00001 0.00034 -0.00010 0.00024 1.87785 A6 1.96421 -0.00003 -0.00057 -0.00004 -0.00062 1.96360 A7 1.87771 -0.00001 0.00017 -0.00008 0.00010 1.87781 A8 2.15929 0.00003 0.00022 0.00019 0.00041 2.15969 A9 1.51091 0.00003 0.00023 -0.00004 0.00019 1.51110 A10 1.87815 -0.00002 -0.00038 -0.00007 -0.00045 1.87770 A11 1.96353 0.00000 0.00014 -0.00005 0.00009 1.96361 A12 1.87725 0.00001 0.00007 0.00007 0.00015 1.87740 A13 1.96374 -0.00001 0.00005 -0.00006 -0.00001 1.96373 A14 2.15990 0.00000 -0.00003 0.00010 0.00006 2.15997 D1 0.00103 0.00000 -0.00044 -0.00016 -0.00060 0.00042 D2 1.97347 -0.00003 -0.00104 -0.00022 -0.00126 1.97221 D3 -1.87293 0.00000 -0.00068 -0.00007 -0.00075 -1.87368 D4 -0.00103 0.00000 0.00044 0.00016 0.00060 -0.00042 D5 -1.87447 -0.00002 0.00030 0.00010 0.00040 -1.87407 D6 1.97081 0.00000 0.00060 0.00007 0.00068 1.97148 D7 -0.00103 0.00000 0.00044 0.00016 0.00060 -0.00042 D8 -1.97313 0.00002 0.00079 0.00020 0.00099 -1.97214 D9 1.87283 0.00000 0.00085 0.00005 0.00090 1.87373 D10 0.00103 0.00000 -0.00044 -0.00016 -0.00060 0.00042 D11 1.87538 -0.00001 -0.00077 -0.00024 -0.00101 1.87437 D12 -1.97060 0.00000 -0.00069 -0.00008 -0.00078 -1.97137 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-4.974516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.273424 0.362840 -1.814237 2 17 0 -2.432094 0.168861 1.452973 3 35 0 -5.675478 -0.901421 -0.411522 4 13 0 -3.397938 -1.117781 -0.313617 5 13 0 -1.306682 1.648992 -0.047800 6 17 0 -2.364424 -3.025115 -0.376618 7 17 0 -2.339910 3.556469 0.015697 8 35 0 0.970749 1.431661 0.049688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276808 0.000000 3 Br 3.891007 3.891193 0.000000 4 Al 2.389274 2.389382 2.289887 0.000000 5 Al 2.389367 2.389489 5.071811 3.478367 0.000000 6 Cl 3.681476 3.681503 3.933748 2.170263 4.803562 7 Cl 3.681351 3.681052 5.584022 4.803799 2.170267 8 Br 3.891176 3.891428 7.058917 5.071200 2.289854 6 7 8 6 Cl 0.000000 7 Cl 6.593311 0.000000 8 Br 5.582828 3.934008 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000092 0.000382 -1.638311 2 17 0 -0.000087 0.000665 1.638496 3 35 0 -3.436055 0.807019 -0.000192 4 13 0 -1.631334 -0.602438 0.000069 5 13 0 1.631634 0.602583 -0.000051 6 17 0 -1.792088 -2.766739 0.000304 7 17 0 1.792742 2.766862 0.000186 8 35 0 3.435713 -0.807641 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983116 0.2088093 0.1749026 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1607.5970078259 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000005 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22903349 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000012172 0.000002914 -0.000016996 2 17 0.000012347 -0.000004971 -0.000003349 3 35 0.000004211 -0.000001122 0.000001234 4 13 -0.000018795 -0.000015026 0.000009517 5 13 -0.000020933 0.000011373 0.000013339 6 17 0.000013526 0.000003533 0.000000351 7 17 -0.000001513 0.000001439 -0.000004932 8 35 -0.000001014 0.000001860 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020933 RMS 0.000009787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015470 RMS 0.000006843 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -9.56D-08 DEPred=-4.97D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 3.05D-03 DXMaxT set to 9.92D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00482 0.04206 0.05765 0.09330 0.12198 Eigenvalues --- 0.12868 0.13130 0.13506 0.13885 0.14877 Eigenvalues --- 0.15789 0.16743 0.17213 0.17317 0.18832 Eigenvalues --- 0.19048 0.20829 0.25771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.84012 -1.11008 0.57249 -0.32675 0.02422 Iteration 1 RMS(Cart)= 0.00027613 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51507 0.00002 0.00014 0.00001 0.00015 4.51522 R2 4.51525 0.00001 0.00015 -0.00004 0.00011 4.51536 R3 4.51528 0.00000 -0.00001 0.00005 0.00004 4.51532 R4 4.51548 0.00000 -0.00004 -0.00005 -0.00009 4.51539 R5 4.32726 0.00000 0.00003 -0.00003 0.00000 4.32726 R6 4.10120 0.00000 0.00005 -0.00004 0.00000 4.10120 R7 4.10121 0.00000 0.00005 -0.00004 0.00000 4.10121 R8 4.32720 0.00000 0.00003 0.00000 0.00002 4.32722 A1 1.63051 -0.00001 -0.00006 -0.00001 -0.00007 1.63044 A2 1.63040 0.00000 0.00002 -0.00001 0.00001 1.63041 A3 1.51118 0.00000 0.00002 -0.00001 0.00001 1.51119 A4 1.96352 0.00000 -0.00008 0.00003 -0.00004 1.96348 A5 1.87785 -0.00001 -0.00006 -0.00001 -0.00007 1.87778 A6 1.96360 0.00000 -0.00011 0.00000 -0.00011 1.96349 A7 1.87781 -0.00001 -0.00005 -0.00002 -0.00007 1.87774 A8 2.15969 0.00001 0.00021 -0.00001 0.00020 2.15990 A9 1.51110 0.00000 0.00002 0.00002 0.00005 1.51115 A10 1.87770 0.00000 -0.00009 0.00004 -0.00006 1.87764 A11 1.96361 -0.00001 -0.00003 -0.00004 -0.00007 1.96354 A12 1.87740 0.00002 0.00010 0.00010 0.00020 1.87760 A13 1.96373 -0.00001 -0.00008 -0.00004 -0.00013 1.96360 A14 2.15997 0.00000 0.00007 -0.00005 0.00002 2.15999 D1 0.00042 -0.00001 -0.00017 -0.00010 -0.00026 0.00016 D2 1.97221 -0.00001 -0.00029 -0.00009 -0.00038 1.97183 D3 -1.87368 0.00000 -0.00012 -0.00007 -0.00020 -1.87387 D4 -0.00042 0.00001 0.00017 0.00010 0.00026 -0.00016 D5 -1.87407 -0.00001 0.00006 -0.00002 0.00004 -1.87403 D6 1.97148 0.00000 0.00008 0.00005 0.00014 1.97162 D7 -0.00042 0.00001 0.00017 0.00010 0.00026 -0.00016 D8 -1.97214 0.00000 0.00026 0.00006 0.00032 -1.97182 D9 1.87373 0.00000 0.00011 0.00008 0.00019 1.87392 D10 0.00042 -0.00001 -0.00017 -0.00010 -0.00026 0.00016 D11 1.87437 0.00000 -0.00025 -0.00005 -0.00030 1.87407 D12 -1.97137 0.00000 -0.00013 -0.00006 -0.00019 -1.97156 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-5.687069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3893 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3894 -DE/DX = 0.0 ! ! R3 R(2,4) 2.3894 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3895 -DE/DX = 0.0 ! ! R5 R(3,4) 2.2899 -DE/DX = 0.0 ! ! R6 R(4,6) 2.1703 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1703 -DE/DX = 0.0 ! ! R8 R(5,8) 2.2899 -DE/DX = 0.0 ! ! A1 A(4,1,5) 93.4211 -DE/DX = 0.0 ! ! A2 A(4,2,5) 93.4152 -DE/DX = 0.0 ! ! A3 A(1,4,2) 86.5841 -DE/DX = 0.0 ! ! A4 A(1,4,3) 112.5015 -DE/DX = 0.0 ! ! A5 A(1,4,6) 107.5931 -DE/DX = 0.0 ! ! A6 A(2,4,3) 112.5057 -DE/DX = 0.0 ! ! A7 A(2,4,6) 107.5904 -DE/DX = 0.0 ! ! A8 A(3,4,6) 123.7414 -DE/DX = 0.0 ! ! A9 A(1,5,2) 86.5796 -DE/DX = 0.0 ! ! A10 A(1,5,7) 107.5843 -DE/DX = 0.0 ! ! A11 A(1,5,8) 112.5068 -DE/DX = 0.0 ! ! A12 A(2,5,7) 107.5673 -DE/DX = 0.0 ! ! A13 A(2,5,8) 112.5134 -DE/DX = 0.0 ! ! A14 A(7,5,8) 123.757 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) 0.0243 -DE/DX = 0.0 ! ! D2 D(5,1,4,3) 112.9993 -DE/DX = 0.0 ! ! D3 D(5,1,4,6) -107.3539 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) -0.0243 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -107.3764 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 112.9577 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -0.0243 -DE/DX = 0.0 ! ! D8 D(5,2,4,3) -112.9952 -DE/DX = 0.0 ! ! D9 D(5,2,4,6) 107.3566 -DE/DX = 0.0 ! ! D10 D(4,2,5,1) 0.0243 -DE/DX = 0.0 ! ! D11 D(4,2,5,7) 107.3937 -DE/DX = 0.0 ! ! D12 D(4,2,5,8) -112.9512 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.273424 0.362840 -1.814237 2 17 0 -2.432094 0.168861 1.452973 3 35 0 -5.675478 -0.901421 -0.411522 4 13 0 -3.397938 -1.117781 -0.313617 5 13 0 -1.306682 1.648992 -0.047800 6 17 0 -2.364424 -3.025115 -0.376618 7 17 0 -2.339910 3.556469 0.015697 8 35 0 0.970749 1.431661 0.049688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.276808 0.000000 3 Br 3.891007 3.891193 0.000000 4 Al 2.389274 2.389382 2.289887 0.000000 5 Al 2.389367 2.389489 5.071811 3.478367 0.000000 6 Cl 3.681476 3.681503 3.933748 2.170263 4.803562 7 Cl 3.681351 3.681052 5.584022 4.803799 2.170267 8 Br 3.891176 3.891428 7.058917 5.071200 2.289854 6 7 8 6 Cl 0.000000 7 Cl 6.593311 0.000000 8 Br 5.582828 3.934008 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000092 0.000382 -1.638311 2 17 0 -0.000087 0.000665 1.638496 3 35 0 -3.436055 0.807019 -0.000192 4 13 0 -1.631334 -0.602438 0.000069 5 13 0 1.631634 0.602583 -0.000051 6 17 0 -1.792088 -2.766739 0.000304 7 17 0 1.792742 2.766862 0.000186 8 35 0 3.435713 -0.807641 -0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5983116 0.2088093 0.1749026 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57318-479.57315-100.89825-100.89793-100.84111 Alpha occ. eigenvalues -- -100.84106 -62.12674 -62.12671 -55.79781 -55.79760 Alpha occ. eigenvalues -- -55.72986 -55.72983 -55.72727 -55.72720 -55.72718 Alpha occ. eigenvalues -- -55.72716 -9.46387 -9.46267 -9.40810 -9.40794 Alpha occ. eigenvalues -- -8.64446 -8.64442 -7.23132 -7.23112 -7.22901 Alpha occ. eigenvalues -- -7.22868 -7.22474 -7.22429 -7.17764 -7.17764 Alpha occ. eigenvalues -- -7.17042 -7.17040 -7.17038 -7.17033 -6.43558 Alpha occ. eigenvalues -- -6.43554 -6.42525 -6.42521 -6.42507 -6.42504 Alpha occ. eigenvalues -- -4.25697 -4.25646 -2.80613 -2.80585 -2.80530 Alpha occ. eigenvalues -- -2.80528 -2.80504 -2.80501 -2.52811 -2.52807 Alpha occ. eigenvalues -- -2.52468 -2.52466 -2.52463 -2.52457 -2.51653 Alpha occ. eigenvalues -- -2.51653 -2.51650 -2.51649 -0.91169 -0.88668 Alpha occ. eigenvalues -- -0.84304 -0.84116 -0.80268 -0.80201 -0.51812 Alpha occ. eigenvalues -- -0.49915 -0.46021 -0.43228 -0.43168 -0.41200 Alpha occ. eigenvalues -- -0.40087 -0.39750 -0.39578 -0.37692 -0.35707 Alpha occ. eigenvalues -- -0.35223 -0.34962 -0.34891 -0.33063 -0.32723 Alpha occ. eigenvalues -- -0.32722 -0.32615 Alpha virt. eigenvalues -- -0.10324 -0.08105 -0.05929 -0.00455 -0.00023 Alpha virt. eigenvalues -- 0.00298 0.02639 0.03986 0.12337 0.14906 Alpha virt. eigenvalues -- 0.16014 0.17524 0.17793 0.19369 0.20665 Alpha virt. eigenvalues -- 0.26050 0.48944 0.51257 0.52214 0.54333 Alpha virt. eigenvalues -- 0.55524 0.55991 0.57621 0.58444 0.63570 Alpha virt. eigenvalues -- 0.63699 0.64258 0.64695 0.65864 0.67387 Alpha virt. eigenvalues -- 0.68544 0.68868 0.73020 0.73418 0.76474 Alpha virt. eigenvalues -- 0.76498 0.86637 0.86848 0.96485 0.99115 Alpha virt. eigenvalues -- 24.47675 24.61950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.350952 -0.045912 -0.015121 0.079440 0.079462 -0.019020 2 Cl -0.045912 17.350913 -0.015115 0.079472 0.079480 -0.019020 3 Br -0.015121 -0.015115 34.896513 0.341448 -0.004914 -0.016168 4 Al 0.079440 0.079472 0.341448 11.393487 -0.077709 0.259016 5 Al 0.079462 0.079480 -0.004914 -0.077709 11.393446 -0.002726 6 Cl -0.019020 -0.019020 -0.016168 0.259016 -0.002726 17.148109 7 Cl -0.019025 -0.019036 0.000011 -0.002725 0.259028 -0.000001 8 Br -0.015116 -0.015107 0.000000 -0.004915 0.341424 0.000011 7 8 1 Cl -0.019025 -0.015116 2 Cl -0.019036 -0.015107 3 Br 0.000011 0.000000 4 Al -0.002725 -0.004915 5 Al 0.259028 0.341424 6 Cl -0.000001 0.000011 7 Cl 17.148106 -0.016155 8 Br -0.016155 34.896463 Mulliken charges: 1 1 Cl -0.395660 2 Cl -0.395674 3 Br -0.186653 4 Al 0.932486 5 Al 0.932509 6 Cl -0.350201 7 Cl -0.350202 8 Br -0.186604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.395660 2 Cl -0.395674 3 Br -0.186653 4 Al 0.932486 5 Al 0.932509 6 Cl -0.350201 7 Cl -0.350202 8 Br -0.186604 Electronic spatial extent (au): = 5311.1117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= -0.0005 Z= -0.0009 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3063 YY= -129.4535 ZZ= -116.5395 XY= -4.3980 XZ= -0.0005 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1268 YY= -8.0204 ZZ= 4.8936 XY= -4.3980 XZ= -0.0005 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0085 YYY= -0.0206 ZZZ= -0.0120 XYY= -0.0071 XXY= -0.0108 XXZ= -0.0038 XZZ= -0.0013 YZZ= -0.0081 YYZ= -0.0077 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3666.1911 YYYY= -1647.1491 ZZZZ= -576.4611 XXXY= -198.9005 XXXZ= 0.0065 YYYX= -246.2919 YYYZ= 0.0033 ZZZX= 0.0038 ZZZY= -0.0021 XXYY= -900.1166 XXZZ= -684.1994 YYZZ= -351.1960 XXYZ= -0.0003 YYXZ= 0.0052 ZZXY= -46.6134 N-N= 1.607597007826D+03 E-N=-2.099472660111D+04 KE= 7.443286315060D+03 1\1\GINC-CX1-7-32-1\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\15-Oct-201 3\0\\# opt b3lyp/3-21g geom=connectivity\\AlCl2Br Isomer 2 Optimisatio n 3-21G\\0,1\Cl,-2.2734235772,0.3628397565,-1.8142372803\Cl,-2.4320938 953,0.1688613748,1.4529732089\Br,-5.6754775696,-0.9014208622,-0.411522 1204\Al,-3.3979377975,-1.1177812615,-0.3136172497\Al,-1.3066823573,1.6 489915846,-0.0477997762\Cl,-2.3644239869,-3.0251149098,-0.3766179056\C l,-2.3399096583,3.5564685027,0.0156967209\Br,0.9707490321,1.431661315, 0.0496879825\\Version=ES64L-G09RevD.01\State=1-A\HF=-7438.2290335\RMSD =5.540e-09\RMSF=9.787e-06\Dipole=0.0007619,0.0002557,-0.0003169\Quadru pole=2.878718,-6.4932149,3.6144969,2.4054969,0.1059864,-0.4859772\PG=C 01 [X(Al2Br2Cl4)]\\@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 4 minutes 4.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:16:14 2013.