Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056674/Gau-69245.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056674/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 69246. 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 9-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.155344.pbs/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------ Alcl2br freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53498 Cl 0. 1.80813 -1.58071 Cl 0. -1.80813 -1.58071 Br 0. 0. 1.73425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.000000 0.000000 -0.534976 2 17 0 0.000000 1.808126 -1.580705 3 17 0 0.000000 -1.808126 -1.580705 4 35 0 0.000000 0.000000 1.734248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.088748 0.000000 3 Cl 2.088748 3.616252 0.000000 4 Br 2.269224 3.776008 3.776008 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 -0.534976 2 17 0 0.000000 1.808126 -1.580705 3 17 0 0.000000 -1.808126 -1.580705 4 35 0 0.000000 0.000000 1.734248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2102858 1.2060860 0.7802999 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8442039111 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (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) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831268. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.19013696 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. 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=2799180. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.21D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.02D-06 7.24D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.43D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.11D-11 1.45D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.58D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.08D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.21 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53979-101.53978 -56.14791 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23333 -7.23331 -7.22902 -7.22901 -7.22818 Alpha occ. eigenvalues -- -7.22818 -4.23868 -2.79421 -2.79025 -2.78977 Alpha occ. eigenvalues -- -0.84472 -0.83299 -0.78132 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39279 -0.36953 -0.35309 -0.35104 -0.34730 Alpha occ. eigenvalues -- -0.32705 -0.31724 Alpha virt. eigenvalues -- -0.07135 -0.05944 0.04786 0.05087 0.08904 Alpha virt. eigenvalues -- 0.14390 0.16491 0.17416 0.33290 0.33740 Alpha virt. eigenvalues -- 0.36289 0.37750 0.37988 0.45469 0.45953 Alpha virt. eigenvalues -- 0.46149 0.48498 0.53258 0.55051 0.56071 Alpha virt. eigenvalues -- 0.59616 0.61720 0.62010 0.65784 0.84727 Alpha virt. eigenvalues -- 0.84885 0.84919 0.85562 0.89728 0.91334 Alpha virt. eigenvalues -- 0.95095 0.99838 1.19931 1.27350 19.06154 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271566 0.385564 0.385564 0.419479 2 Cl 0.385564 16.844231 -0.019485 -0.019450 3 Cl 0.385564 -0.019485 16.844231 -0.019450 4 Br 0.419479 -0.019450 -0.019450 6.775526 Mulliken charges: 1 1 Al 0.537826 2 Cl -0.190861 3 Cl -0.190861 4 Br -0.156105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537826 2 Cl -0.190861 3 Cl -0.190861 4 Br -0.156105 APT charges: 1 1 Al 1.647454 2 Cl -0.570053 3 Cl -0.570053 4 Br -0.507349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647454 2 Cl -0.570053 3 Cl -0.570053 4 Br -0.507349 Electronic spatial extent (au): = 910.1006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1128 Tot= 0.1128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5834 YY= -56.7503 ZZ= -56.8310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8048 YY= -2.3621 ZZ= -2.4428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1445 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8963 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3142 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2401 YYYY= -564.0810 ZZZZ= -739.3932 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6129 XXZZ= -135.5288 YYZZ= -220.8462 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088442039111D+02 E-N=-3.210450333769D+03 KE= 1.164928526328D+03 Symmetry A1 KE= 6.168583170570D+02 Symmetry A2 KE= 4.563138015805D+01 Symmetry B1 KE= 6.619379820355D+01 Symmetry B2 KE= 4.362450309092D+02 Exact polarizability: 32.505 0.000 55.395 0.000 0.000 65.734 Approx polarizability: 42.122 0.000 74.829 0.000 0.000 91.709 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. 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 --- -3.2441 -0.0025 -0.0013 0.0005 0.7695 2.3428 Low frequencies --- 120.4978 133.8276 185.7207 Diagonal vibrational polarizability: 25.8821146 23.1961320 26.7069387 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 -- 120.4976 133.8276 185.7207 Red. masses -- 37.6502 39.5729 28.4742 Frc consts -- 0.3221 0.4176 0.5787 IR Inten -- 5.3407 6.3645 33.1732 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 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 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 -- 313.5147 551.9010 613.5287 Red. masses -- 39.6029 29.7100 29.1677 Frc consts -- 2.2935 5.3318 6.4688 IR Inten -- 6.5348 173.7905 185.9970 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 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 -- 816.519391496.362012312.88140 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) 0.10608 0.05788 0.03745 Rotational constants (GHZ): 2.21029 1.20609 0.78030 Zero-point vibrational energy 11478.1 (Joules/Mol) 2.74333 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.37 192.55 267.21 451.08 794.06 (Kelvin) 882.73 Zero-point correction= 0.004372 (Hartree/Particle) Thermal correction to Energy= 0.009900 Thermal correction to Enthalpy= 0.010845 Thermal correction to Gibbs Free Energy= -0.027172 Sum of electronic and zero-point Energies= -1176.185765 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179292 Sum of electronic and thermal Free Energies= -1176.217309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.213 15.459 80.013 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.048 Vibrational 4.435 9.498 10.564 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.920 2.890 Vibration 3 0.632 1.859 2.270 Vibration 4 0.701 1.648 1.344 Vibration 5 0.907 1.136 0.540 Vibration 6 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.314897D+13 12.498169 28.778098 Total V=0 0.322883D+15 14.509045 33.408310 Vib (Bot) 0.114196D+00 -0.942348 -2.169837 Vib (Bot) 1 0.169575D+01 0.229362 0.528126 Vib (Bot) 2 0.152186D+01 0.182375 0.419934 Vib (Bot) 3 0.107930D+01 0.033143 0.076314 Vib (Bot) 4 0.601904D+00 -0.220473 -0.507658 Vib (Bot) 5 0.283830D+00 -0.546942 -1.259380 Vib (Bot) 6 0.239986D+00 -0.619813 -1.427173 Vib (V=0) 0.117092D+02 1.068527 2.460375 Vib (V=0) 1 0.226793D+01 0.355629 0.818867 Vib (V=0) 2 0.210189D+01 0.322611 0.742838 Vib (V=0) 3 0.168949D+01 0.227756 0.524428 Vib (V=0) 4 0.128249D+01 0.108053 0.248802 Vib (V=0) 5 0.107494D+01 0.031385 0.072268 Vib (V=0) 6 0.105461D+01 0.023092 0.053172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.300881D+06 5.478395 12.614470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000863 2 17 0.000000000 0.000034134 -0.000013865 3 17 0.000000000 -0.000034134 -0.000013865 4 35 0.000000000 0.000000000 0.000026866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034134 RMS 0.000016924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.02899 Y1 0.00000 0.26068 Z1 0.00000 0.00000 0.22881 X2 -0.00993 0.00000 0.00000 0.00340 Y2 0.00000 -0.12571 0.06654 0.00000 0.13449 Z2 0.00000 0.06710 -0.04998 0.00000 -0.07111 X3 -0.00993 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12571 -0.06654 0.00000 -0.00874 Z3 0.00000 -0.06710 -0.04998 0.00000 0.00184 X4 -0.00914 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00925 0.00000 0.00000 -0.00004 Z4 0.00000 0.00000 -0.12885 0.00000 0.00273 Z2 X3 Y3 Z3 X4 Z2 0.05244 X3 0.00000 0.00340 Y3 -0.00184 0.00000 0.13449 Z3 0.00284 0.00000 0.07111 0.05244 X4 0.00000 0.00312 0.00000 0.00000 0.00289 Y4 0.00586 0.00000 -0.00004 -0.00586 0.00000 Z4 -0.00531 0.00000 -0.00273 -0.00531 0.00000 Y4 Z4 Y4 0.00933 Z4 0.00000 0.13946 ITU= 0 Eigenvalues --- 0.02259 0.02707 0.03819 0.16774 0.36886 Eigenvalues --- 0.42062 Angle between quadratic step and forces= 35.88 degrees. ClnCor: largest displacement from symmetrization is 6.88D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.90D-29 for atom 4. TrRot= 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.01096 0.00000 0.00000 -0.00012 -0.00013 -1.01108 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41686 0.00003 0.00000 0.00031 0.00031 3.41717 Z2 -2.98710 -0.00001 0.00000 0.00003 0.00003 -2.98707 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41686 -0.00003 0.00000 -0.00031 -0.00031 -3.41717 Z3 -2.98710 -0.00001 0.00000 0.00003 0.00003 -2.98707 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.27725 0.00003 0.00000 0.00007 0.00007 3.27732 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.100703D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-1-1\Freq\RB3LYP\Gen\Al1Br1Cl2\RCS-ROLE-4\09-May-2019\ 0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Alcl2br fre q\\0,1\Al,0.,0.,-0.534976\Cl,0.,1.808126,-1.580705\Cl,0.,-1.808126,-1. 580705\Br,0.,0.,1.734248\\Version=ES64L-G09RevD.01\State=1-A1\HF=-1176 .190137\RMSD=4.548e-09\RMSF=1.692e-05\ZeroPoint=0.0043718\Thermal=0.00 99005\Dipole=0.,0.,-0.0443853\DipoleDeriv=0.8702657,0.,0.,0.,2.0140166 ,0.,0.,0.,2.0580796,-0.2943339,0.,0.,0.,-0.8370349,0.2980435,0.,0.2773 084,-0.5787893,-0.2943339,0.,0.,0.,-0.8370349,-0.2980435,0.,-0.2773084 ,-0.5787893,-0.281598,0.,0.,0.,-0.3399467,0.,0.,0.,-0.9005011\Polar=32 .5053215,0.,55.3951662,0.,0.,65.7335135\PG=C02V [C2(Al1Br1),SGV(Cl2)]\ NImag=0\\0.02898934,0.,0.26067833,0.,0.,0.22880722,-0.00992637,0.,0.,0 .00340131,0.,-0.12571237,0.06653806,0.,0.13449377,0.,0.06709696,-0.049 97949,0.,-0.07111446,0.05244143,-0.00992637,0.,0.,0.00340052,0.,0.,0.0 0340131,0.,-0.12571237,-0.06653806,0.,-0.00874189,-0.00184453,0.,0.134 49377,0.,-0.06709696,-0.04997949,0.,0.00184453,0.00284457,0.,0.0711144 6,0.05244143,-0.00913659,0.,0.,0.00312454,0.,0.,0.00312454,0.,0.,0.002 88751,0.,-0.00925358,0.,0.,-0.00003951,0.00586203,0.,-0.00003951,-0.00 586203,0.,0.00933260,0.,0.,-0.12884825,0.,0.00273187,-0.00530652,0.,-0 .00273187,-0.00530652,0.,0.,0.13946129\\0.,0.,-0.00000086,0.,-0.000034 13,0.00001386,0.,0.00003413,0.00001386,0.,0.,-0.00002687\\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 31.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 19:01:16 2019.