Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046913/Gau-28071.inp" -scrdir="/home/scan-user-1/run/10046913/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28073. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1661169.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput -------------------------------------------------------------- 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ gm comparison freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53451 Br 0. 0. 1.73496 Cl 0. 1.80765 -1.58162 Cl 0. -1.80765 -1.58162 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 -0.534507 2 35 0 0.000000 0.000000 1.734962 3 17 0 0.000000 1.807650 -1.581620 4 17 0 0.000000 -1.807650 -1.581620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.269469 0.000000 3 Cl 2.089029 3.777210 0.000000 4 Cl 2.089029 3.777210 3.615300 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 -0.534507 2 35 0 0.000000 0.000000 1.734962 3 17 0 0.000000 1.807650 -1.581620 4 17 0 0.000000 -1.807650 -1.581620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114500 1.2049827 0.7799829 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 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. ====================================================================================================== 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 0.1159000000D+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 **** 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 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 **** 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 208.8273510661 Hartrees. Warning! Br atom 2 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= 1322. 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) = -1176.19013679 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 1322. 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= 6.22D+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= 5.01D-06 7.21D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.08D-08 3.41D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.09D-11 1.44D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.54D-14 5.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.22 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 -- -101.53977-101.53976 -56.14797 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23331 -7.23328 -7.22900 -7.22898 -7.22816 Alpha occ. eigenvalues -- -7.22815 -4.23873 -2.79426 -2.79030 -2.78982 Alpha occ. eigenvalues -- -0.84467 -0.83293 -0.78136 -0.46804 -0.40755 Alpha occ. eigenvalues -- -0.39281 -0.36949 -0.35310 -0.35099 -0.34723 Alpha occ. eigenvalues -- -0.32710 -0.31729 Alpha virt. eigenvalues -- -0.07144 -0.05948 0.04773 0.05092 0.08901 Alpha virt. eigenvalues -- 0.14391 0.16492 0.17409 0.33293 0.33746 Alpha virt. eigenvalues -- 0.36290 0.37748 0.37982 0.45478 0.45953 Alpha virt. eigenvalues -- 0.46162 0.48494 0.53246 0.55040 0.56069 Alpha virt. eigenvalues -- 0.59621 0.61687 0.62013 0.65794 0.84731 Alpha virt. eigenvalues -- 0.84890 0.84922 0.85564 0.89709 0.91340 Alpha virt. eigenvalues -- 0.95079 0.99839 1.19901 1.27347 19.06126 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271502 0.419364 0.385475 0.385475 2 Br 0.419364 6.775546 -0.019397 -0.019397 3 Cl 0.385475 -0.019397 16.844502 -0.019546 4 Cl 0.385475 -0.019397 -0.019546 16.844502 Mulliken charges: 1 1 Al 0.538184 2 Br -0.156117 3 Cl -0.191034 4 Cl -0.191034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538184 2 Br -0.156117 3 Cl -0.191034 4 Cl -0.191034 APT charges: 1 1 Al 1.647431 2 Br -0.507263 3 Cl -0.570084 4 Cl -0.570084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647431 2 Br -0.507263 3 Cl -0.570084 4 Cl -0.570084 Electronic spatial extent (au): = 910.2907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1075 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5844 YY= -56.7532 ZZ= -56.8395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8079 YY= -2.3608 ZZ= -2.4471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1823 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2429 YYYY= -563.8852 ZZZZ= -740.0229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5734 XXZZ= -135.6410 YYZZ= -220.9061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088273510661D+02 E-N=-3.210416099182D+03 KE= 1.164927543811D+03 Symmetry A1 KE= 6.168573449528D+02 Symmetry A2 KE= 4.563151145104D+01 Symmetry B1 KE= 6.619362019042D+01 Symmetry B2 KE= 4.362450672167D+02 Exact polarizability: 32.506 0.000 55.385 0.000 0.000 65.777 Approx polarizability: 42.122 0.000 74.809 0.000 0.000 91.785 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: gm comparison freq Storage needed: 11864 in NPA, 15596 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.20148 2 Al 1 S Cor( 2S) 1.99990 -5.15050 3 Al 1 S Val( 3S) 0.63039 -0.21521 4 Al 1 S Ryd( 4S) 0.00018 0.11136 5 Al 1 px Cor( 2p) 1.99986 -2.79339 6 Al 1 px Val( 3p) 0.25632 -0.08588 7 Al 1 px Ryd( 4p) 0.00057 0.13804 8 Al 1 py Cor( 2p) 1.99996 -2.78575 9 Al 1 py Val( 3p) 0.31425 -0.00095 10 Al 1 py Ryd( 4p) 0.00456 0.15889 11 Al 1 pz Cor( 2p) 1.99996 -2.78671 12 Al 1 pz Val( 3p) 0.33847 0.03240 13 Al 1 pz Ryd( 4p) 0.00613 0.20770 14 Al 1 dxy Ryd( 3d) 0.00799 0.45692 15 Al 1 dxz Ryd( 3d) 0.00718 0.42664 16 Al 1 dyz Ryd( 3d) 0.01645 0.64341 17 Al 1 dx2y2 Ryd( 3d) 0.00661 0.58567 18 Al 1 dz2 Ryd( 3d) 0.01567 0.55130 19 Br 2 S Val( 4S) 1.91212 -0.72336 20 Br 2 S Ryd( 5S) 0.00006 18.78385 21 Br 2 px Val( 4p) 1.90448 -0.31533 22 Br 2 px Ryd( 5p) 0.00032 0.52801 23 Br 2 py Val( 4p) 1.94311 -0.31236 24 Br 2 py Ryd( 5p) 0.00016 0.55796 25 Br 2 pz Val( 4p) 1.64670 -0.33113 26 Br 2 pz Ryd( 5p) 0.00117 0.57230 27 Cl 3 S Cor( 1S) 2.00000 -100.82524 28 Cl 3 S Cor( 2S) 1.99979 -9.86653 29 Cl 3 S Val( 3S) 1.90380 -1.08130 30 Cl 3 S Ryd( 4S) 0.00040 0.61286 31 Cl 3 px Cor( 2p) 1.99999 -7.22528 32 Cl 3 px Val( 3p) 1.90944 -0.34642 33 Cl 3 px Ryd( 4p) 0.00051 0.47712 34 Cl 3 py Cor( 2p) 1.99995 -7.22788 35 Cl 3 py Val( 3p) 1.78241 -0.36672 36 Cl 3 py Ryd( 4p) 0.00113 0.48883 37 Cl 3 pz Cor( 2p) 1.99998 -7.22562 38 Cl 3 pz Val( 3p) 1.88743 -0.35118 39 Cl 3 pz Ryd( 4p) 0.00055 0.50608 40 Cl 3 dxy Ryd( 3d) 0.00126 0.85928 41 Cl 3 dxz Ryd( 3d) 0.00043 0.85204 42 Cl 3 dyz Ryd( 3d) 0.00330 0.94262 43 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91747 44 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 45 Cl 4 S Cor( 1S) 2.00000 -100.82524 46 Cl 4 S Cor( 2S) 1.99979 -9.86653 47 Cl 4 S Val( 3S) 1.90380 -1.08130 48 Cl 4 S Ryd( 4S) 0.00040 0.61286 49 Cl 4 px Cor( 2p) 1.99999 -7.22528 50 Cl 4 px Val( 3p) 1.90944 -0.34642 51 Cl 4 px Ryd( 4p) 0.00051 0.47712 52 Cl 4 py Cor( 2p) 1.99995 -7.22788 53 Cl 4 py Val( 3p) 1.78241 -0.36672 54 Cl 4 py Ryd( 4p) 0.00113 0.48883 55 Cl 4 pz Cor( 2p) 1.99998 -7.22562 56 Cl 4 pz Val( 3p) 1.88743 -0.35118 57 Cl 4 pz Ryd( 4p) 0.00055 0.50608 58 Cl 4 dxy Ryd( 3d) 0.00126 0.85928 59 Cl 4 dxz Ryd( 3d) 0.00043 0.85204 60 Cl 4 dyz Ryd( 3d) 0.00330 0.94262 61 Cl 4 dx2y2 Ryd( 3d) 0.00232 0.91747 62 Cl 4 dz2 Ryd( 3d) 0.00101 0.86308 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.39554 9.99969 1.53944 0.06533 11.60446 Br 2 -0.40812 28.00000 7.40641 0.00171 35.40812 Cl 3 -0.49371 9.99971 7.48309 0.01091 17.49371 Cl 4 -0.49371 9.99971 7.48309 0.01091 17.49371 ======================================================================= * Total * 0.00000 57.99911 23.91203 0.08886 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91203 ( 99.6335% of 24) Natural Minimal Basis 81.91114 ( 99.8916% of 82) Natural Rydberg Basis 0.08886 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Br 2 [core]4S( 1.91)4p( 5.49) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.58)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.45263 0.54737 15 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.997% of 30) Valence Lewis 23.45353 ( 97.723% of 24) ================== ============================ Total Lewis 81.45263 ( 99.332% of 82) ----------------------------------------------------- Valence non-Lewis 0.47935 ( 0.585% of 82) Rydberg non-Lewis 0.06802 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54737 ( 0.668% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97420) BD ( 1)Al 1 -Br 2 ( 20.96%) 0.4579*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1617 ( 79.04%) 0.8890*Br 2 s( 17.68%)p 4.66( 82.32%) -0.4205 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 2. (1.98041) BD ( 1)Al 1 -Cl 3 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 82.67%) 0.9092*Cl 3 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4955 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4383 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 3. (1.98041) BD ( 1)Al 1 -Cl 4 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 82.67%) 0.9092*Cl 4 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4955 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4383 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 4. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99990) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.25681) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 20. (1.98468) LP ( 1)Br 2 s( 82.31%)p 0.21( 17.69%) 0.9073 0.0013 0.0000 0.0000 0.0000 0.0000 0.4206 0.0017 21. (1.94325) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 22. (1.90475) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.41%)p 0.33( 24.57%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 0.0001 0.4321 -0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 0.0089 0.0083 0.0014 24. (1.94437) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5016 -0.0050 0.0000 -0.8646 -0.0089 0.0000 0.0000 0.0134 -0.0120 -0.0207 25. (1.91148) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0148 0.0000 0.0000 0.0000 26. (1.98706) LP ( 1)Cl 4 s( 75.41%)p 0.33( 24.57%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 -0.0001 -0.4321 0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 -0.0089 0.0083 0.0014 27. (1.94437) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 0.5016 0.0050 0.0000 -0.8646 -0.0089 0.0000 0.0000 -0.0134 -0.0120 -0.0207 28. (1.91148) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0148 0.0000 0.0000 0.0000 29. (0.02344) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.71%) 0.0000 0.0000 0.0030 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2104 0.3855 0.0000 0.0000 0.0000 -0.4498 -0.7776 30. (0.02166) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.82%)d 4.31( 81.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1989 0.3856 0.0000 0.0000 0.0000 0.0000 0.0000 0.9010 0.0000 0.0000 31. (0.00799) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00725) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 33. (0.00342) RY*( 5)Al 1 s( 0.56%)p99.99( 84.23%)d26.93( 15.21%) 0.0000 0.0000 0.0019 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1900 0.3405 34. (0.00222) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.86%)d 0.18( 15.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3892 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.72%)p 0.00( 0.43%)d 0.05( 4.85%) 36. (0.00004) RY*( 8)Al 1 s( 5.19%)p 0.01( 0.04%)d18.27( 94.77%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 38. (0.00008) RY*( 1)Br 2 s( 36.82%)p 1.72( 63.18%) 39. (0.00005) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 41. (0.00001) RY*( 4)Br 2 s( 63.19%)p 0.58( 36.81%) 42. (0.00044) RY*( 1)Cl 3 s( 72.33%)p 0.29( 21.19%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 -0.1750 -0.0827 -0.1651 43. (0.00016) RY*( 2)Cl 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2754 -0.1959 0.0000 0.0000 0.0000 44. (0.00015) RY*( 3)Cl 3 s( 0.04%)p45.43( 1.75%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0196 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.1251 0.0000 -0.0233 -0.0335 0.0000 0.0000 -0.5452 0.3849 0.7327 45. (0.00006) RY*( 4)Cl 3 s( 0.33%)p73.36( 24.31%)d99.99( 75.36%) 46. (0.00004) RY*( 5)Cl 3 s( 0.20%)p99.99( 97.60%)d10.77( 2.20%) 47. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.20( 96.45%) 48. (0.00001) RY*( 7)Cl 3 s( 22.16%)p 1.23( 27.21%)d 2.28( 50.63%) 49. (0.00001) RY*( 8)Cl 3 s( 4.96%)p 5.71( 28.29%)d13.46( 66.76%) 50. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 51. (0.00044) RY*( 1)Cl 4 s( 72.33%)p 0.29( 21.19%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 0.1750 -0.0827 -0.1651 52. (0.00016) RY*( 2)Cl 4 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2754 -0.1959 0.0000 0.0000 0.0000 53. (0.00015) RY*( 3)Cl 4 s( 0.04%)p45.43( 1.75%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0196 0.0000 0.0000 0.0000 0.0000 0.0120 0.1251 0.0000 -0.0233 -0.0335 0.0000 0.0000 0.5452 0.3849 0.7327 54. (0.00006) RY*( 4)Cl 4 s( 0.33%)p73.36( 24.31%)d99.99( 75.36%) 55. (0.00004) RY*( 5)Cl 4 s( 0.20%)p99.99( 97.60%)d10.77( 2.20%) 56. (0.00001) RY*( 6)Cl 4 s( 0.00%)p 1.00( 3.55%)d27.20( 96.45%) 57. (0.00001) RY*( 7)Cl 4 s( 22.16%)p 1.23( 27.21%)d 2.28( 50.63%) 58. (0.00001) RY*( 8)Cl 4 s( 4.96%)p 5.71( 28.29%)d13.46( 66.76%) 59. (0.00000) RY*( 9)Cl 4 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 60. (0.07141) BD*( 1)Al 1 -Br 2 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1617 ( 20.96%) -0.4579*Br 2 s( 17.68%)p 4.66( 82.32%) -0.4205 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 61. (0.07556) BD*( 1)Al 1 -Cl 3 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 17.33%) -0.4163*Cl 3 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4955 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4383 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 62. (0.07556) BD*( 1)Al 1 -Cl 4 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 17.33%) -0.4163*Cl 4 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4955 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4383 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 19. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 270.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 149.9 90.0 -- -- -- -- 28. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 61. BD*( 1)Al 1 -Cl 3 3.28 0.66 0.042 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Al 1 -Cl 4 3.28 0.66 0.042 2. BD ( 1)Al 1 -Cl 3 / 30. RY*( 2)Al 1 0.73 1.22 0.027 2. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Br 2 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 4 1.84 0.81 0.035 3. BD ( 1)Al 1 -Cl 4 / 30. RY*( 2)Al 1 0.73 1.22 0.027 3. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 2 1.80 0.78 0.034 3. BD ( 1)Al 1 -Cl 4 / 61. BD*( 1)Al 1 -Cl 3 1.84 0.81 0.035 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 4 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 4 / 34. RY*( 6)Al 1 0.54 10.07 0.066 19. LP*( 1)Al 1 / 37. RY*( 9)Al 1 0.59 0.23 0.029 20. LP ( 1)Br 2 / 29. RY*( 1)Al 1 1.23 1.18 0.034 20. LP ( 1)Br 2 / 33. RY*( 5)Al 1 1.04 0.89 0.027 20. LP ( 1)Br 2 / 38. RY*( 1)Br 2 0.61 9.04 0.066 20. LP ( 1)Br 2 / 41. RY*( 4)Br 2 0.62 11.61 0.076 20. LP ( 1)Br 2 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 20. LP ( 1)Br 2 / 62. BD*( 1)Al 1 -Cl 4 0.63 0.77 0.020 21. LP ( 2)Br 2 / 30. RY*( 2)Al 1 1.67 0.84 0.034 21. LP ( 2)Br 2 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 21. LP ( 2)Br 2 / 62. BD*( 1)Al 1 -Cl 4 5.01 0.43 0.042 22. LP ( 3)Br 2 / 19. LP*( 1)Al 1 17.05 0.23 0.058 22. LP ( 3)Br 2 / 32. RY*( 4)Al 1 1.81 0.74 0.033 23. LP ( 1)Cl 3 / 29. RY*( 1)Al 1 0.52 1.44 0.025 23. LP ( 1)Cl 3 / 30. RY*( 2)Al 1 1.07 1.44 0.035 23. LP ( 1)Cl 3 / 34. RY*( 6)Al 1 0.71 1.11 0.025 23. LP ( 1)Cl 3 / 60. BD*( 1)Al 1 -Br 2 0.88 1.00 0.027 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 0.77 1.03 0.026 24. LP ( 2)Cl 3 / 29. RY*( 1)Al 1 2.78 0.87 0.044 24. LP ( 2)Cl 3 / 30. RY*( 2)Al 1 0.56 0.87 0.020 24. LP ( 2)Cl 3 / 38. RY*( 1)Br 2 0.63 8.73 0.067 24. LP ( 2)Cl 3 / 41. RY*( 4)Br 2 0.61 11.31 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 5.58 0.46 0.046 25. LP ( 3)Cl 3 / 19. LP*( 1)Al 1 17.90 0.26 0.063 25. LP ( 3)Cl 3 / 31. RY*( 3)Al 1 1.97 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.77 0.77 0.022 26. LP ( 1)Cl 4 / 29. RY*( 1)Al 1 0.52 1.44 0.025 26. LP ( 1)Cl 4 / 30. RY*( 2)Al 1 1.07 1.44 0.035 26. LP ( 1)Cl 4 / 34. RY*( 6)Al 1 0.71 1.11 0.025 26. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 2 0.88 1.00 0.027 26. LP ( 1)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 0.77 1.03 0.026 27. LP ( 2)Cl 4 / 29. RY*( 1)Al 1 2.78 0.87 0.044 27. LP ( 2)Cl 4 / 30. RY*( 2)Al 1 0.56 0.87 0.020 27. LP ( 2)Cl 4 / 38. RY*( 1)Br 2 0.63 8.73 0.067 27. LP ( 2)Cl 4 / 41. RY*( 4)Br 2 0.61 11.31 0.075 27. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 27. LP ( 2)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 28. LP ( 3)Cl 4 / 19. LP*( 1)Al 1 17.90 0.26 0.063 28. LP ( 3)Cl 4 / 31. RY*( 3)Al 1 1.97 0.80 0.036 28. LP ( 3)Cl 4 / 32. RY*( 4)Al 1 0.77 0.77 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97420 -0.53711 61(g),62(g) 2. BD ( 1)Al 1 -Cl 3 1.98041 -0.68564 62(g),60(g),30(g) 3. BD ( 1)Al 1 -Cl 4 1.98041 -0.68564 61(g),60(g),30(g) 4. CR ( 1)Al 1 2.00000 -55.20148 5. CR ( 2)Al 1 1.99990 -5.15050 6. CR ( 3)Al 1 1.99986 -2.79339 19(g) 7. CR ( 4)Al 1 1.99996 -2.78575 8. CR ( 5)Al 1 1.99996 -2.78671 9. CR ( 1)Cl 3 2.00000 -100.82527 10. CR ( 2)Cl 3 1.99979 -9.86738 30(v),34(v) 11. CR ( 3)Cl 3 1.99999 -7.22525 12. CR ( 4)Cl 3 1.99995 -7.22787 13. CR ( 5)Cl 3 1.99998 -7.22562 14. CR ( 1)Cl 4 2.00000 -100.82527 15. CR ( 2)Cl 4 1.99979 -9.86738 30(v),34(v) 16. CR ( 3)Cl 4 1.99999 -7.22525 17. CR ( 4)Cl 4 1.99995 -7.22787 18. CR ( 5)Cl 4 1.99998 -7.22562 19. LP*( 1)Al 1 0.25681 -0.08895 37(g) 20. LP ( 1)Br 2 1.98468 -0.64810 29(v),33(v),61(v),62(v) 41(g),38(g) 21. LP ( 2)Br 2 1.94325 -0.31245 61(v),62(v),30(v) 22. LP ( 3)Br 2 1.90475 -0.31548 19(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90785 30(v),60(v),62(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94437 -0.34329 60(v),62(v),29(v),38(r) 41(r),30(v) 25. LP ( 3)Cl 3 1.91148 -0.34667 19(v),31(v),32(v) 26. LP ( 1)Cl 4 1.98706 -0.90785 30(v),60(v),61(v),34(v) 29(v) 27. LP ( 2)Cl 4 1.94437 -0.34329 60(v),61(v),29(v),38(r) 41(r),30(v) 28. LP ( 3)Cl 4 1.91148 -0.34667 19(v),31(v),32(v) 29. RY*( 1)Al 1 0.02344 0.52729 30. RY*( 2)Al 1 0.02166 0.53151 31. RY*( 3)Al 1 0.00799 0.45692 32. RY*( 4)Al 1 0.00725 0.42455 33. RY*( 5)Al 1 0.00342 0.24159 34. RY*( 6)Al 1 0.00222 0.20629 35. RY*( 7)Al 1 0.00010 0.12279 36. RY*( 8)Al 1 0.00004 0.52559 37. RY*( 9)Al 1 0.00001 0.14320 38. RY*( 1)Br 2 0.00008 8.38998 39. RY*( 2)Br 2 0.00005 0.52816 40. RY*( 3)Br 2 0.00001 0.55804 41. RY*( 4)Br 2 0.00001 10.96566 42. RY*( 1)Cl 3 0.00044 0.75903 43. RY*( 2)Cl 3 0.00016 0.49248 44. RY*( 3)Cl 3 0.00015 0.85616 45. RY*( 4)Cl 3 0.00006 0.74869 46. RY*( 5)Cl 3 0.00004 0.52765 47. RY*( 6)Cl 3 0.00001 0.84573 48. RY*( 7)Cl 3 0.00001 0.68921 49. RY*( 8)Cl 3 0.00001 0.74765 50. RY*( 9)Cl 3 0.00000 0.85044 51. RY*( 1)Cl 4 0.00044 0.75903 52. RY*( 2)Cl 4 0.00016 0.49248 53. RY*( 3)Cl 4 0.00015 0.85616 54. RY*( 4)Cl 4 0.00006 0.74869 55. RY*( 5)Cl 4 0.00004 0.52765 56. RY*( 6)Cl 4 0.00001 0.84573 57. RY*( 7)Cl 4 0.00001 0.68921 58. RY*( 8)Cl 4 0.00001 0.74765 59. RY*( 9)Cl 4 0.00000 0.85044 60. BD*( 1)Al 1 -Br 2 0.07141 0.09289 61. BD*( 1)Al 1 -Cl 3 0.07556 0.11995 62. BD*( 1)Al 1 -Cl 4 0.07556 0.11995 ------------------------------- Total Lewis 81.45263 ( 99.3325%) Valence non-Lewis 0.47935 ( 0.5846%) Rydberg non-Lewis 0.06802 ( 0.0829%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. 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 --- 0.0028 0.0031 0.0048 1.3569 3.6367 4.2604 Low frequencies --- 120.5042 133.9178 185.8950 Diagonal vibrational polarizability: 25.8387452 23.2148313 26.6885745 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 -- 120.5040 133.9178 185.8949 Red. masses -- 37.6456 39.5756 28.4745 Frc consts -- 0.3221 0.4182 0.5798 IR Inten -- 5.3432 6.3512 33.1798 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 35 0.00 0.32 0.00 0.00 0.00 0.34 -0.10 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 17 0.00 -0.18 -0.55 0.00 0.42 -0.48 -0.25 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.3025 551.8088 613.0086 Red. masses -- 39.6046 29.7075 29.1684 Frc consts -- 2.2905 5.3296 6.4580 IR Inten -- 6.5293 173.8854 185.8941 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 35 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 -0.01 0.00 3 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 4 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.089531497.732012313.82154 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) 0.10613 0.05783 0.03743 Rotational constants (GHZ): 2.21145 1.20498 0.77998 Zero-point vibrational energy 11474.8 (Joules/Mol) 2.74254 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.38 192.68 267.46 450.77 793.93 (Kelvin) 881.98 Zero-point correction= 0.004371 (Hartree/Particle) Thermal correction to Energy= 0.009899 Thermal correction to Enthalpy= 0.010844 Thermal correction to Gibbs Free Energy= -0.027173 Sum of electronic and zero-point Energies= -1176.185766 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179293 Sum of electronic and thermal Free Energies= -1176.217310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.212 15.461 80.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.434 9.499 10.563 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.919 2.889 Vibration 3 0.632 1.859 2.268 Vibration 4 0.701 1.648 1.345 Vibration 5 0.907 1.136 0.540 Vibration 6 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.315243D+13 12.498645 28.779193 Total V=0 0.322805D+15 14.508940 33.408070 Vib (Bot) 0.114276D+00 -0.942045 -2.169139 Vib (Bot) 1 0.169566D+01 0.229338 0.528071 Vib (Bot) 2 0.152080D+01 0.182072 0.419237 Vib (Bot) 3 0.107822D+01 0.032709 0.075314 Vib (Bot) 4 0.602386D+00 -0.220125 -0.506856 Vib (Bot) 5 0.283903D+00 -0.546831 -1.259124 Vib (Bot) 6 0.240321D+00 -0.619209 -1.425781 Vib (V=0) 0.117017D+02 1.068250 2.459737 Vib (V=0) 1 0.226784D+01 0.355612 0.818828 Vib (V=0) 2 0.210089D+01 0.322402 0.742359 Vib (V=0) 3 0.168851D+01 0.227505 0.523849 Vib (V=0) 4 0.128286D+01 0.108179 0.249092 Vib (V=0) 5 0.107498D+01 0.031400 0.072301 Vib (V=0) 6 0.105476D+01 0.023152 0.053309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.301001D+06 5.478567 12.614867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000081401 2 35 0.000000000 0.000000000 -0.000060485 3 17 0.000000000 -0.000019464 0.000070943 4 17 0.000000000 0.000019464 0.000070943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081401 RMS 0.000041941 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 0.02904 Y1 0.00000 0.26020 Z1 0.00000 0.00000 0.22877 X2 -0.00915 0.00000 0.00000 0.00291 Y2 0.00000 -0.00927 0.00000 0.00000 0.00933 Z2 0.00000 0.00000 -0.12872 0.00000 0.00000 X3 -0.00995 0.00000 0.00000 0.00312 0.00000 Y3 0.00000 -0.12547 0.06649 0.00000 -0.00003 Z3 0.00000 0.06705 -0.05003 0.00000 0.00585 X4 -0.00995 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.12547 -0.06649 0.00000 -0.00003 Z4 0.00000 -0.06705 -0.05003 0.00000 -0.00585 Z2 X3 Y3 Z3 X4 Z2 0.13930 X3 0.00000 0.00342 Y3 0.00272 0.00000 0.13427 Z3 -0.00529 0.00000 -0.07105 0.05248 X4 0.00000 0.00340 0.00000 0.00000 0.00342 Y4 -0.00272 0.00000 -0.00876 -0.00184 0.00000 Z4 -0.00529 0.00000 0.00184 0.00284 0.00000 Y4 Z4 Y4 0.13427 Z4 0.07105 0.05248 ITU= 0 Eigenvalues --- 0.02258 0.02711 0.03825 0.16753 0.36867 Eigenvalues --- 0.41992 Angle between quadratic step and forces= 42.87 degrees. ClnCor: largest displacement from symmetrization is 9.40D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.05D-29 for atom 2. TrRot= 0.000000 0.000000 0.000209 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 -1.01007 -0.00008 0.00000 -0.00153 -0.00132 -1.01139 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.27860 -0.00006 0.00000 -0.00180 -0.00159 3.27702 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.41596 -0.00002 0.00000 0.00121 0.00121 3.41717 Z3 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.41596 0.00002 0.00000 -0.00121 -0.00121 -3.41717 Z4 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.810813D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\04-May-201 8\0\\# freq b3lyp/gen pop=nbo geom=connectivity pseudo=read gfinput\\g m comparison freq\\0,1\Al,0.,0.,-0.534507\Br,0.,0.,1.734962\Cl,0.,1.80 765,-1.58162\Cl,0.,-1.80765,-1.58162\\Version=ES64L-G09RevD.01\State=1 -A1\HF=-1176.1901368\RMSD=4.572e-09\RMSF=4.194e-05\ZeroPoint=0.0043705 \Thermal=0.0098993\Dipole=0.,0.,-0.04231\DipoleDeriv=0.8703372,0.,0.,0 .,2.0134389,0.,0.,0.,2.0585165,-0.2815146,0.,0.,0.,-0.3398923,0.,0.,0. ,-0.9003835,-0.2944113,0.,0.,0.,-0.8367733,0.2979176,0.,0.2775795,-0.5 790665,-0.2944113,0.,0.,0.,-0.8367733,-0.2979176,0.,-0.2775795,-0.5790 665\Polar=32.5063667,0.,55.384736,0.,0.,65.7768453\PG=C02V [C2(Al1Br1) ,SGV(Cl2)]\NImag=0\\0.02904187,0.,0.26020495,0.,0.,0.22877419,-0.00914 700,0.,0.,0.00290713,0.,-0.00926729,0.,0.,0.00933479,0.,0.,-0.12871690 ,0.,0.,0.13930485,-0.00994743,0.,0.,0.00311994,0.,0.,0.00342250,0.,-0. 12546883,0.06648799,0.,-0.00003375,0.00272234,0.,0.13426749,0.,0.06705 019,-0.05002864,0.,0.00584936,-0.00529397,0.,-0.07105494,0.05247779,-0 .00994743,0.,0.,0.00311994,0.,0.,0.00340500,0.,0.,0.00342250,0.,-0.125 46883,-0.06648799,0.,-0.00003375,-0.00272234,0.,-0.00876491,-0.0018446 1,0.,0.13426749,0.,-0.06705019,-0.05002864,0.,-0.00584936,-0.00529397, 0.,0.00184461,0.00284482,0.,0.07105494,0.05247779\\0.,0.,0.00008140,0. ,0.,0.00006049,0.,0.00001946,-0.00007094,0.,-0.00001946,-0.00007094\\\ @ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 42.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 12:27:28 2018.