Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. 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: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- AlCl2Br ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.4644 1.16099 0. Cl -1.5844 3.10089 0. Cl -1.5844 -0.77891 0. Br 1.9256 1.16099 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.464396 1.160991 0.000000 2 17 0 -1.584396 3.100888 0.000000 3 17 0 -1.584396 -0.778906 0.000000 4 35 0 1.925604 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.555732 2 17 0 0.000000 -1.939897 -1.675732 3 17 0 0.000000 1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 82.7587233654 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 5.36D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.689643516 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.1112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.18372 -4.26895 -2.82480 -2.82034 -2.82028 Alpha occ. eigenvalues -- -0.82876 -0.82051 -0.78155 -0.46232 -0.39886 Alpha occ. eigenvalues -- -0.38943 -0.36185 -0.35010 -0.34710 -0.34499 Alpha occ. eigenvalues -- -0.32952 -0.32232 Alpha virt. eigenvalues -- -0.11845 -0.08306 0.02330 0.02588 0.08260 Alpha virt. eigenvalues -- 0.14226 0.15381 0.16563 0.37559 0.38568 Alpha virt. eigenvalues -- 0.39861 0.46677 0.47496 0.53109 0.54404 Alpha virt. eigenvalues -- 0.56694 0.69453 0.71751 0.72277 0.73229 Alpha virt. eigenvalues -- 0.73813 0.74497 7.59413 7.61338 18.78077 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.287022 0.347797 0.347797 0.361749 2 Cl 0.347797 6.905070 -0.007855 -0.010518 3 Cl 0.347797 -0.007855 6.905070 -0.010518 4 Br 0.361749 -0.010518 -0.010518 6.845935 Mulliken charges: 1 1 Al 0.655636 2 Cl -0.234494 3 Cl -0.234494 4 Br -0.186648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.655636 2 Cl -0.234494 3 Cl -0.234494 4 Br -0.186648 Electronic spatial extent (au): = 549.6322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4607 Tot= 0.4607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4136 YY= -58.9785 ZZ= -57.5890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5801 YY= -3.9848 ZZ= -2.5953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 65.6719 XYY= 0.0000 XXY= 0.0000 XXZ= 16.5533 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.9546 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1767 YYYY= -627.3388 ZZZZ= -805.1360 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.2060 XXZZ= -145.7056 YYZZ= -251.3364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.275872336539D+01 E-N=-8.290811690926D+02 KE= 2.570940473324D+02 Symmetry A1 KE= 2.070974203586D+02 Symmetry A2 KE= 1.732739894672D+00 Symmetry B1 KE= 2.256727816321D+01 Symmetry B2 KE= 2.569660891601D+01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 638. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006118960 0.000000000 0.000000000 2 17 0.016737657 -0.029825395 0.000000000 3 17 0.016737657 0.029825395 0.000000000 4 35 -0.027356354 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029825395 RMS 0.016137995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034198378 RMS 0.021008536 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.92368857D-02 EMin= 3.72915823D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.10976165 RMS(Int)= 0.00438277 Iteration 2 RMS(Cart)= 0.00384927 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.00D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03420 0.00000 -0.15035 -0.15035 4.08264 R2 4.23299 -0.03420 0.00000 -0.15035 -0.15035 4.08264 R3 4.51645 -0.02736 0.00000 -0.21159 -0.21159 4.30485 A1 2.09440 -0.00118 0.00000 -0.00366 -0.00366 2.09074 A2 2.09440 0.00059 0.00000 0.00183 0.00183 2.09622 A3 2.09440 0.00059 0.00000 0.00183 0.00183 2.09622 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.034198 0.000450 NO RMS Force 0.021009 0.000300 NO Maximum Displacement 0.193051 0.001800 NO RMS Displacement 0.112580 0.001200 NO Predicted change in Energy=-1.022476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.454584 1.160991 0.000000 2 17 0 -1.538223 3.030009 0.000000 3 17 0 -1.538223 -0.708027 0.000000 4 35 0 1.823445 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.160440 0.000000 3 Cl 2.160440 3.738036 0.000000 4 Br 2.278029 3.846303 3.846303 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.523015 2 17 0 0.000000 -1.869018 -1.606655 3 17 0 0.000000 1.869018 -1.606655 4 35 0 0.000000 0.000000 1.755014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0686112 1.1748478 0.7492937 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.1375595620 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.95D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 symmetry-blocked form, NReq=1296805. 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) = -285.701026805 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.1104 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011885873 0.000000000 0.000000000 2 17 0.008011490 -0.014824960 0.000000000 3 17 0.008011490 0.014824960 0.000000000 4 35 -0.004137106 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014824960 RMS 0.007779869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016843641 RMS 0.009160220 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-02 DEPred=-1.02D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14423 R2 -0.02665 0.14423 R3 -0.00147 -0.00147 0.11187 A1 -0.00234 -0.00234 -0.00192 0.24993 A2 0.00117 0.00117 0.00096 0.00003 0.24998 A3 0.00117 0.00117 0.00096 0.00003 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24998 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11111 0.11818 0.17088 0.25000 Eigenvalues --- 0.25006 RFO step: Lambda=-1.55353992D-03 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.43897. Iteration 1 RMS(Cart)= 0.06359586 RMS(Int)= 0.00010881 Iteration 2 RMS(Cart)= 0.00019104 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08264 -0.01684 -0.06600 -0.05555 -0.12155 3.96109 R2 4.08264 -0.01684 -0.06600 -0.05555 -0.12155 3.96109 R3 4.30485 -0.00414 -0.09288 0.08291 -0.00998 4.29488 A1 2.09074 -0.00137 -0.00161 -0.00597 -0.00758 2.08316 A2 2.09622 0.00069 0.00080 0.00299 0.00379 2.10001 A3 2.09622 0.00069 0.00080 0.00299 0.00379 2.10001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016844 0.000450 NO RMS Force 0.009160 0.000300 NO Maximum Displacement 0.112703 0.001800 NO RMS Displacement 0.063540 0.001200 NO Predicted change in Energy=-2.408305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.465964 1.160991 0.000000 2 17 0 -1.524204 2.970369 0.000000 3 17 0 -1.524204 -0.648387 0.000000 4 35 0 1.806786 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.096120 0.000000 3 Cl 2.096120 3.618756 0.000000 4 Br 2.272750 3.790692 3.790692 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.531294 2 17 0 0.000000 -1.809378 -1.589534 3 17 0 0.000000 1.809378 -1.589534 4 35 0 0.000000 0.000000 1.741456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2072284 1.1951848 0.7753455 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9810288723 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.65D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 symmetry-blocked form, NReq=1296805. 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) = -285.702968794 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003923573 0.000000000 0.000000000 2 17 -0.001024681 0.001815477 0.000000000 3 17 -0.001024681 -0.001815477 0.000000000 4 35 -0.001874211 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923573 RMS 0.001516546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084443 RMS 0.001320888 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-03 DEPred=-2.41D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1730D-01 Trust test= 8.06D-01 RLast= 1.72D-01 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16319 R2 -0.00769 0.16319 R3 0.00477 0.00477 0.11254 A1 -0.00172 -0.00172 -0.00161 0.24993 A2 0.00086 0.00086 0.00080 0.00004 0.24998 A3 0.00086 0.00086 0.00080 0.00004 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24998 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11149 0.15642 0.17088 0.25000 Eigenvalues --- 0.25002 RFO step: Lambda=-3.97822601D-05 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.09306. Iteration 1 RMS(Cart)= 0.00770762 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96109 0.00208 0.01131 0.00114 0.01246 3.97355 R2 3.96109 0.00208 0.01131 0.00114 0.01246 3.97355 R3 4.29488 -0.00187 0.00093 -0.01879 -0.01787 4.27701 A1 2.08316 0.00008 0.00071 -0.00037 0.00034 2.08350 A2 2.10001 -0.00004 -0.00035 0.00018 -0.00017 2.09984 A3 2.10001 -0.00004 -0.00035 0.00018 -0.00017 2.09984 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.011089 0.001800 NO RMS Displacement 0.007708 0.001200 NO Predicted change in Energy=-4.547556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.462089 1.160991 0.000000 2 17 0 -1.523351 2.976237 0.000000 3 17 0 -1.523351 -0.654255 0.000000 4 35 0 1.801207 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102711 0.000000 3 Cl 2.102711 3.630492 0.000000 4 Br 2.263296 3.787849 3.787849 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.526006 2 17 0 0.000000 -1.815246 -1.587267 3 17 0 0.000000 1.815246 -1.587267 4 35 0 0.000000 0.000000 1.737290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1929808 1.2002780 0.7757106 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9126111801 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703006534 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000419955 0.000000000 0.000000000 2 17 -0.000047273 -0.000060478 0.000000000 3 17 -0.000047273 0.000060478 0.000000000 4 35 0.000514501 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514501 RMS 0.000194263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514501 RMS 0.000213769 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.77D-05 DEPred=-4.55D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.6999D-01 7.5276D-02 Trust test= 8.30D-01 RLast= 2.51D-02 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16812 R2 -0.00276 0.16812 R3 -0.00291 -0.00291 0.12944 A1 0.00228 0.00228 -0.00741 0.25055 A2 -0.00114 -0.00114 0.00371 -0.00027 0.25014 A3 -0.00114 -0.00114 0.00371 -0.00027 0.00014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25014 D1 0.00000 0.00373 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12837 0.16555 0.17088 0.25000 Eigenvalues --- 0.25171 RFO step: Lambda=-1.15370939D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.10464. Iteration 1 RMS(Cart)= 0.00159037 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97355 -0.00003 -0.00130 0.00121 -0.00009 3.97346 R2 3.97355 -0.00003 -0.00130 0.00121 -0.00009 3.97346 R3 4.27701 0.00051 0.00187 0.00205 0.00391 4.28092 A1 2.08350 -0.00019 -0.00004 -0.00060 -0.00064 2.08286 A2 2.09984 0.00009 0.00002 0.00030 0.00032 2.10016 A3 2.09984 0.00009 0.00002 0.00030 0.00032 2.10016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.003459 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-1.100098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.462331 1.160991 0.000000 2 17 0 -1.524146 2.975859 0.000000 3 17 0 -1.524146 -0.653877 0.000000 4 35 0 1.803037 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102664 0.000000 3 Cl 2.102664 3.629736 0.000000 4 Br 2.265368 3.789973 3.789973 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.526660 2 17 0 0.000000 -1.814868 -1.588476 3 17 0 0.000000 1.814868 -1.588476 4 35 0 0.000000 0.000000 1.738707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8879956721 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703007590 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000085647 0.000000000 0.000000000 2 17 -0.000019321 -0.000041882 0.000000000 3 17 -0.000019321 0.000041882 0.000000000 4 35 -0.000047004 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085647 RMS 0.000033911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100202 RMS 0.000051635 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-06 DEPred=-1.10D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-03 DXNew= 8.6999D-01 1.1981D-02 Trust test= 9.60D-01 RLast= 3.99D-03 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17135 R2 0.00048 0.17135 R3 0.00389 0.00389 0.14708 A1 0.00202 0.00202 0.01424 0.23441 A2 -0.00101 -0.00101 -0.00712 0.00779 0.24610 A3 -0.00101 -0.00101 -0.00712 0.00779 -0.00390 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24610 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.14267 0.17088 0.17223 0.23063 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.92970191D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96333 0.03667 Iteration 1 RMS(Cart)= 0.00036064 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.46D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97346 -0.00003 0.00000 -0.00014 -0.00014 3.97332 R2 3.97346 -0.00003 0.00000 -0.00014 -0.00014 3.97332 R3 4.28092 -0.00005 -0.00014 -0.00011 -0.00025 4.28067 A1 2.08286 -0.00010 0.00002 -0.00045 -0.00042 2.08244 A2 2.10016 0.00005 -0.00001 0.00022 0.00021 2.10037 A3 2.10016 0.00005 -0.00001 0.00022 0.00021 2.10037 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-4.145443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3392 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3304 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.3304 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.462331 1.160991 0.000000 2 17 0 -1.524146 2.975859 0.000000 3 17 0 -1.524146 -0.653877 0.000000 4 35 0 1.803037 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102664 0.000000 3 Cl 2.102664 3.629736 0.000000 4 Br 2.265368 3.789973 3.789973 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.526660 2 17 0 0.000000 -1.814868 -1.588476 3 17 0 0.000000 1.814868 -1.588476 4 35 0 0.000000 0.000000 1.738707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35647 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33185 -0.32200 Alpha virt. eigenvalues -- -0.07898 -0.06239 0.04627 0.05265 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17188 0.18445 0.38090 0.39064 Alpha virt. eigenvalues -- 0.40085 0.47840 0.48398 0.52807 0.54570 Alpha virt. eigenvalues -- 0.60305 0.68931 0.72012 0.72778 0.74100 Alpha virt. eigenvalues -- 0.75225 0.76784 7.98753 8.11563 18.97701 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296644 0.402457 0.402457 0.409538 2 Cl 0.402457 6.794832 -0.012772 -0.015502 3 Cl 0.402457 -0.012772 6.794832 -0.015502 4 Br 0.409538 -0.015502 -0.015502 6.772341 Mulliken charges: 1 1 Al 0.488905 2 Cl -0.169015 3 Cl -0.169015 4 Br -0.150876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488905 2 Cl -0.169015 3 Cl -0.169015 4 Br -0.150876 Electronic spatial extent (au): = 499.1901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3526 Tot= 0.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9593 YY= -57.1507 ZZ= -56.1908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8076 YY= -3.3837 ZZ= -2.4239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0312 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9127 YYYY= -550.4414 ZZZZ= -723.1145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4922 XXZZ= -131.7247 YYZZ= -221.8315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788799567211D+01 E-N=-8.397079926182D+02 KE= 2.574038497389D+02 Symmetry A1 KE= 2.072624285516D+02 Symmetry A2 KE= 1.738198926667D+00 Symmetry B1 KE= 2.256810099202D+01 Symmetry B2 KE= 2.583512126868D+01 1|1| IMPERIAL COLLEGE-SKCH-135-007|FOpt|RB3LYP|Gen|Al1Br1Cl2|FMJ17|03- May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ||AlCl2Br||0,1|Al,-0.4623305843,1.1609906938,0.|Cl,-1.5241458514,2.975 8585671,0.|Cl,-1.524145863,-0.6538771727,0.|Br,1.8030371662,1.16099068 66,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-285.7030076|RMSD=5.342e -009|RMSF=3.391e-005|Dipole=0.138724,0.,0.|Quadrupole=-1.8021066,-2.51 5704,4.3178106,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:14:19 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" ------- AlCl2Br ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.4623305843,1.1609906938,0. Cl,0,-1.5241458514,2.9758585671,0. Cl,0,-1.524145863,-0.6538771727,0. Br,0,1.8030371662,1.1609906866,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1027 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2654 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3392 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3304 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.3304 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.462331 1.160991 0.000000 2 17 0 -1.524146 2.975859 0.000000 3 17 0 -1.524146 -0.653877 0.000000 4 35 0 1.803037 1.160991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102664 0.000000 3 Cl 2.102664 3.629736 0.000000 4 Br 2.265368 3.789973 3.789973 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.526660 2 17 0 0.000000 -1.814868 -1.588476 3 17 0 0.000000 1.814868 -1.588476 4 35 0 0.000000 0.000000 1.738707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 Basis read from chk: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitie r.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8879956721 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fmj17\Desktop\3rd year lab\fmj_moitier.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703007590 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.1099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1271859. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.54D-15 8.33D-09 XBig12= 5.98D+01 3.83D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.54D-15 8.33D-09 XBig12= 5.87D+00 7.33D-01. 12 vectors produced by pass 2 Test12= 3.54D-15 8.33D-09 XBig12= 4.50D-02 6.74D-02. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 1.78D-04 3.91D-03. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 3.98D-07 1.88D-04. 6 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.18D-10 8.21D-06. 2 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 5.62D-13 2.56D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 45.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35647 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33185 -0.32200 Alpha virt. eigenvalues -- -0.07898 -0.06239 0.04627 0.05265 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17188 0.18445 0.38090 0.39064 Alpha virt. eigenvalues -- 0.40085 0.47840 0.48398 0.52807 0.54570 Alpha virt. eigenvalues -- 0.60305 0.68931 0.72012 0.72778 0.74100 Alpha virt. eigenvalues -- 0.75225 0.76784 7.98753 8.11563 18.97701 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296644 0.402457 0.402457 0.409538 2 Cl 0.402457 6.794832 -0.012772 -0.015502 3 Cl 0.402457 -0.012772 6.794832 -0.015502 4 Br 0.409538 -0.015502 -0.015502 6.772341 Mulliken charges: 1 1 Al 0.488905 2 Cl -0.169015 3 Cl -0.169015 4 Br -0.150876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488905 2 Cl -0.169015 3 Cl -0.169015 4 Br -0.150876 APT charges: 1 1 Al 1.655852 2 Cl -0.576877 3 Cl -0.576877 4 Br -0.502099 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.655852 2 Cl -0.576877 3 Cl -0.576877 4 Br -0.502099 Electronic spatial extent (au): = 499.1901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3526 Tot= 0.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9593 YY= -57.1507 ZZ= -56.1908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8076 YY= -3.3837 ZZ= -2.4239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0312 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9127 YYYY= -550.4414 ZZZZ= -723.1145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4922 XXZZ= -131.7247 YYZZ= -221.8315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788799567211D+01 E-N=-8.397079926788D+02 KE= 2.574038497382D+02 Symmetry A1 KE= 2.072624285565D+02 Symmetry A2 KE= 1.738198924567D+00 Symmetry B1 KE= 2.256810098933D+01 Symmetry B2 KE= 2.583512126785D+01 Exact polarizability: 26.944 0.000 50.618 0.000 0.000 60.344 Approx polarizability: 31.207 0.000 67.618 0.000 0.000 82.615 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 0.0006 0.0018 3.5705 5.9015 6.3396 Low frequencies --- 119.8512 132.8069 182.7664 Diagonal vibrational polarizability: 31.8323151 23.1345310 29.3109647 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 119.8510 132.8069 182.7664 Red. masses -- 37.6596 39.5115 28.4778 Frc consts -- 0.3187 0.4106 0.5605 IR Inten -- 5.6877 7.7856 39.5119 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 0.18 0.55 0.00 -0.43 0.48 -0.24 0.00 0.00 3 17 0.00 0.18 -0.55 0.00 0.43 0.48 -0.24 0.00 0.00 4 35 0.00 -0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 310.1952 550.4904 603.7685 Red. masses -- 39.7294 29.6737 29.1661 Frc consts -- 2.2523 5.2981 6.2642 IR Inten -- 5.7987 178.0330 169.0359 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.37 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 3 17 0.00 -0.54 0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 4 35 0.00 0.00 -0.36 0.00 0.00 -0.15 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 822.619771506.010712328.63048 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10529 0.05751 0.03720 Rotational constants (GHZ): 2.19389 1.19836 0.77502 Zero-point vibrational energy 11363.8 (Joules/Mol) 2.71601 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.44 191.08 262.96 446.30 792.03 (Kelvin) 868.69 Zero-point correction= 0.004328 (Hartree/Particle) Thermal correction to Energy= 0.009875 Thermal correction to Enthalpy= 0.010819 Thermal correction to Gibbs Free Energy= -0.027251 Sum of electronic and zero-point Energies= -285.698679 Sum of electronic and thermal Energies= -285.693133 Sum of electronic and thermal Enthalpies= -285.692189 Sum of electronic and thermal Free Energies= -285.730258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.197 15.495 80.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.069 Vibrational 4.419 9.533 10.655 Vibration 1 0.609 1.933 3.103 Vibration 2 0.613 1.921 2.905 Vibration 3 0.630 1.863 2.300 Vibration 4 0.699 1.654 1.361 Vibration 5 0.906 1.139 0.543 Vibration 6 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.342334D+13 12.534450 28.861637 Total V=0 0.335196D+15 14.525298 33.445735 Vib (Bot) 0.122870D+00 -0.910553 -2.096627 Vib (Bot) 1 0.170516D+01 0.231764 0.533656 Vib (Bot) 2 0.153396D+01 0.185814 0.427853 Vib (Bot) 3 0.109789D+01 0.040560 0.093392 Vib (Bot) 4 0.609524D+00 -0.215009 -0.495077 Vib (Bot) 5 0.284944D+00 -0.545241 -1.255464 Vib (Bot) 6 0.246354D+00 -0.608441 -1.400986 Vib (V=0) 0.120308D+02 1.080295 2.487472 Vib (V=0) 1 0.227695D+01 0.357354 0.822837 Vib (V=0) 2 0.211339D+01 0.324980 0.748294 Vib (V=0) 3 0.170639D+01 0.232077 0.534378 Vib (V=0) 4 0.128837D+01 0.110039 0.253374 Vib (V=0) 5 0.107549D+01 0.031608 0.072780 Vib (V=0) 6 0.105740D+01 0.024238 0.055809 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.304005D+06 5.482880 12.624798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000085648 0.000000000 0.000000000 2 17 -0.000019322 -0.000041882 0.000000000 3 17 -0.000019322 0.000041882 0.000000000 4 35 -0.000047004 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085648 RMS 0.000033911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100203 RMS 0.000051635 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16896 R2 0.00437 0.16896 R3 0.00440 0.00440 0.14111 A1 0.00404 0.00404 -0.00787 0.05993 A2 0.00387 -0.00791 0.00394 -0.02996 0.05726 A3 -0.00791 0.00387 0.00394 -0.02996 -0.02730 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05726 D1 0.00000 0.03828 ITU= 0 Eigenvalues --- 0.03828 0.08286 0.08739 0.14213 0.16629 Eigenvalues --- 0.17481 Angle between quadratic step and forces= 11.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092687 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.18D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97346 -0.00003 0.00000 -0.00010 -0.00010 3.97336 R2 3.97346 -0.00003 0.00000 -0.00010 -0.00010 3.97336 R3 4.28092 -0.00005 0.00000 -0.00042 -0.00042 4.28050 A1 2.08286 -0.00010 0.00000 -0.00114 -0.00114 2.08172 A2 2.10016 0.00005 0.00000 0.00057 0.00057 2.10073 A3 2.10016 0.00005 0.00000 0.00057 0.00057 2.10073 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-9.847337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3392 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3304 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.3304 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-007|Freq|RB3LYP|Gen|Al1Br1Cl2|FMJ17|03- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||AlCl2Br||0,1|Al,-0.4623305843,1.1609906938,0.|Cl,-1.52414585 14,2.9758585671,0.|Cl,-1.524145863,-0.6538771727,0.|Br,1.8030371662,1. 1609906866,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-285.7030076|RMS D=3.356e-010|RMSF=3.391e-005|ZeroPoint=0.0043282|Thermal=0.0098749|Dip ole=0.138724,0.,0.|DipoleDeriv=2.0909585,0.,0.,0.,1.9301606,0.,0.,0.,0 .9464362,-0.598741,0.2392282,0.,0.260965,-0.7986455,0.,0.,0.,-0.333243 2,-0.598741,-0.2392282,0.,-0.260965,-0.7986455,0.,0.,0.,-0.3332432,-0. 8934765,0.,0.,0.,-0.3328696,0.,0.,0.,-0.2799498|Polar=60.3441516,0.,50 .6183524,0.,0.,26.9437695|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.230 51745,0.,0.25258474,0.,0.,0.02810183,-0.04949065,0.06522589,0.,0.05147 270,0.06431255,-0.12151029,0.,-0.06874020,0.12874389,0.,0.,-0.00956839 ,0.,0.,0.00328558,-0.04949065,-0.06522589,0.,0.00280539,0.00213056,0., 0.05147270,-0.06431255,-0.12151028,0.,-0.00213056,-0.00739434,0.,0.068 74020,0.12874389,0.,0.,-0.00956839,0.,0.,0.00323949,0.,0.,0.00328558,- 0.13153615,0.,0.,-0.00478745,0.00229708,0.,-0.00478745,-0.00229708,0., 0.14111105,0.,-0.00956416,0.,0.00564487,0.00016074,0.,-0.00564487,0.00 016074,0.,0.,0.00924268,0.,0.,-0.00896506,0.,0.,0.00304332,0.,0.,0.003 04332,0.,0.,0.00287842||-0.00008565,0.,0.,0.00001932,0.00004188,0.,0.0 0001932,-0.00004188,0.,0.00004700,0.,0.|||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:14:42 2019.