Entering Link 1 = C:\G09W\l1.exe PID= 2896. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 09-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2\BBR3OPTIMISATION_GEN.chk ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- BBr3 optimisation ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. Br 0. 2.02 0. Br 1.74937 -1.01 0. Br -1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0001 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0001 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9999 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 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749370 -1.010002 0.000000 4 35 0 -1.749370 -1.010002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498744 0.000000 4 Br 2.020000 3.498744 3.498741 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 1.0462747 1.0462726 0.5231368 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 5 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 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 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 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 4 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 122 basis functions, 313 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401661813 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1289 LenP2D= 5364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T NBF= 122 NBsUse= 122 1.00D-06 NBFU= 122 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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) = -64.4651547588 A.U. after 13 cycles Convg = 0.5960D-08 -V/T = 2.7283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.92191 -0.81067 -0.77733 -0.77733 -0.50545 Alpha occ. eigenvalues -- -0.41092 -0.41092 -0.36114 -0.31937 -0.31936 Alpha occ. eigenvalues -- -0.31535 -0.31535 -0.29538 Alpha virt. eigenvalues -- -0.09507 -0.04903 0.03144 0.03144 0.14857 Alpha virt. eigenvalues -- 0.17745 0.17747 0.18996 0.20727 0.20727 Alpha virt. eigenvalues -- 0.21471 0.23085 0.23086 0.24981 0.25105 Alpha virt. eigenvalues -- 0.25106 0.38407 0.38407 0.39295 0.39884 Alpha virt. eigenvalues -- 0.39884 0.40897 0.43943 0.44136 0.44136 Alpha virt. eigenvalues -- 0.47746 0.47746 0.52716 0.65520 0.66696 Alpha virt. eigenvalues -- 0.69745 0.70240 0.70240 0.82745 0.82746 Alpha virt. eigenvalues -- 1.00024 1.00791 1.00792 1.03217 1.04661 Alpha virt. eigenvalues -- 1.04666 1.07455 1.13309 1.13309 1.29129 Alpha virt. eigenvalues -- 1.34633 1.34634 1.35357 1.35357 1.61910 Alpha virt. eigenvalues -- 1.61911 1.64033 5.92495 5.92500 5.93800 Alpha virt. eigenvalues -- 7.65627 7.68790 7.69250 7.69250 7.71738 Alpha virt. eigenvalues -- 7.71738 7.80858 7.87031 7.87031 14.89255 Alpha virt. eigenvalues -- 15.20383 15.20389 24.17038 24.17124 24.17125 Alpha virt. eigenvalues -- 24.17436 24.17824 24.17825 24.21631 24.21632 Alpha virt. eigenvalues -- 24.23707 24.31952 24.35070 24.35071 24.55914 Alpha virt. eigenvalues -- 24.66677 24.66677 41.82722 42.39164 42.39167 Alpha virt. eigenvalues -- 47.59423 47.71660 47.71660 47.75893 47.79263 Alpha virt. eigenvalues -- 47.79264 48.06334 48.32328 48.32329 252.21062 Alpha virt. eigenvalues -- 253.22639 253.22643 577.05907 577.37414 577.37425 Alpha virt. eigenvalues -- 577.55654 577.60648 577.60650 578.34355 579.00469 Alpha virt. eigenvalues -- 579.004928503.004678508.596118508.59731 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.605180 0.353652 0.353661 0.353661 2 Br 0.353652 6.854040 -0.048198 -0.048198 3 Br 0.353661 -0.048198 6.854010 -0.048197 4 Br 0.353661 -0.048198 -0.048197 6.854010 Mulliken atomic charges: 1 1 B 0.333846 2 Br -0.111296 3 Br -0.111275 4 Br -0.111275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.333846 2 Br -0.111296 3 Br -0.111275 4 Br -0.111275 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 418.3488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1486 YY= -50.1481 ZZ= -50.8178 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2229 YY= 0.2234 ZZ= -0.4463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 8.3728 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.3735 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.4327 YYYY= -580.4300 ZZZZ= -70.6662 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -193.4770 XXZZ= -116.0372 YYZZ= -116.0375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.974016618134D+01 E-N=-2.338254195593D+02 KE= 3.729949490241D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1289 LenP2D= 5364. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000021661 0.000000000 2 35 0.000000000 -0.032940428 0.000000000 3 35 -0.028526738 0.016459384 0.000000000 4 35 0.028526738 0.016459384 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032940428 RMS 0.016468263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032940428 RMS 0.021562019 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 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.09359040D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.11338935 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.03294 0.00000 -0.17323 -0.17323 3.64402 R2 3.81725 -0.03293 0.00000 -0.17319 -0.17319 3.64405 R3 3.81725 -0.03293 0.00000 -0.17319 -0.17319 3.64405 A1 2.09440 0.00001 0.00000 0.00004 0.00004 2.09443 A2 2.09440 0.00001 0.00000 0.00004 0.00004 2.09443 A3 2.09439 -0.00002 0.00000 -0.00007 -0.00007 2.09432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032940 0.000450 NO RMS Force 0.021562 0.000300 NO Maximum Displacement 0.173163 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-1.106128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000033 0.000000 2 35 0 0.000000 1.928366 0.000000 3 35 0 1.669965 -0.964201 0.000000 4 35 0 -1.669965 -0.964201 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928333 0.000000 3 Br 1.928349 3.340020 0.000000 4 Br 1.928349 3.340020 3.339929 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 1.1481396 1.1480570 0.5740492 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 122 basis functions, 313 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043677562 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1307 LenP2D= 5424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T NBF= 122 NBsUse= 122 1.00D-06 NBFU= 122 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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) = -64.4748742353 A.U. after 14 cycles Convg = 0.2081D-08 -V/T = 2.7183 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1307 LenP2D= 5424. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000014443 0.000000000 2 35 0.000000000 -0.002157240 0.000000000 3 35 -0.001866927 0.001071399 0.000000000 4 35 0.001866927 0.001071399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157240 RMS 0.001077053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002157240 RMS 0.001410194 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= -9.72D-03 DEPred=-1.11D-02 R= 8.79D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.79D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14891 R2 0.01440 0.14892 R3 0.01440 0.01441 0.14892 A1 0.00001 0.00001 0.00001 0.25000 A2 0.00001 0.00001 0.00001 0.00000 0.25000 A3 -0.00002 -0.00002 -0.00002 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.17772 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05604. Iteration 1 RMS(Cart)= 0.00635407 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64402 -0.00216 -0.00971 -0.00002 -0.00973 3.63429 R2 3.64405 -0.00215 -0.00971 0.00001 -0.00969 3.63436 R3 3.64405 -0.00215 -0.00971 0.00001 -0.00969 3.63436 A1 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446 A2 2.09443 0.00001 0.00000 0.00003 0.00003 2.09446 A3 2.09432 -0.00001 0.00000 -0.00005 -0.00006 2.09427 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.009677 0.001800 NO RMS Displacement 0.006354 0.001200 NO Predicted change in Energy=-3.760915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000062 0.000000 2 35 0 0.000000 1.923246 0.000000 3 35 0 1.665495 -0.961655 0.000000 4 35 0 -1.665495 -0.961655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.923184 0.000000 3 Br 1.923219 3.331145 0.000000 4 Br 1.923219 3.331145 3.330990 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 1.1543101 1.1541673 0.5771193 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 122 basis functions, 313 primitive gaussians, 129 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.2435172820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1307 LenP2D= 5427. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T NBF= 122 NBsUse= 122 1.00D-06 NBFU= 122 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -64.4749055783 A.U. after 8 cycles Convg = 0.2844D-08 -V/T = 2.7177 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1378 NPrTT= 7698 LenC2= 1307 LenP2D= 5427. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000005936 0.000000000 2 35 0.000000000 0.000008562 0.000000000 3 35 0.000008169 -0.000007249 0.000000000 4 35 -0.000008169 -0.000007249 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008562 RMS 0.000005378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010699 RMS 0.000007016 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-05 DEPred=-3.76D-05 R= 8.33D-01 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0433D-02 Trust test= 8.33D-01 RLast= 1.68D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16390 R2 0.02946 0.16405 R3 0.02946 0.02954 0.16405 A1 0.00010 0.00010 0.00010 0.25000 A2 0.00010 0.00010 0.00010 0.00000 0.25000 A3 -0.00019 -0.00019 -0.00019 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.22296 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00455. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63429 0.00001 0.00004 -0.00001 0.00003 3.63433 R2 3.63436 0.00001 0.00004 0.00001 0.00005 3.63441 R3 3.63436 0.00001 0.00004 0.00001 0.00005 3.63441 A1 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 A2 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 A3 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09425 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-7.659615D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9232 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9232 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9232 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0037 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0037 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9926 -DE/DX = 0.0 ! ! 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 5 0 0.000000 0.000062 0.000000 2 35 0 0.000000 1.923246 0.000000 3 35 0 1.665495 -0.961655 0.000000 4 35 0 -1.665495 -0.961655 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.923184 0.000000 3 Br 1.923219 3.331145 0.000000 4 Br 1.923219 3.331145 3.330990 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 1.1543101 1.1541673 0.5771193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.89643 -0.82651 -0.78227 -0.78225 -0.50748 Alpha occ. eigenvalues -- -0.42052 -0.42051 -0.37276 -0.31978 -0.31977 Alpha occ. eigenvalues -- -0.31524 -0.31523 -0.29005 Alpha virt. eigenvalues -- -0.08223 -0.00909 0.05448 0.05449 0.14553 Alpha virt. eigenvalues -- 0.17722 0.17725 0.18767 0.21624 0.21626 Alpha virt. eigenvalues -- 0.21912 0.22912 0.22913 0.25127 0.25506 Alpha virt. eigenvalues -- 0.25507 0.37718 0.37950 0.37951 0.40818 Alpha virt. eigenvalues -- 0.40818 0.43175 0.44400 0.44933 0.44934 Alpha virt. eigenvalues -- 0.50447 0.50450 0.55702 0.67161 0.68804 Alpha virt. eigenvalues -- 0.73504 0.73871 0.73874 0.85106 0.85107 Alpha virt. eigenvalues -- 0.99886 1.01436 1.01437 1.02386 1.04545 Alpha virt. eigenvalues -- 1.04550 1.09140 1.14437 1.14439 1.29599 Alpha virt. eigenvalues -- 1.38198 1.38199 1.38735 1.38738 1.63201 Alpha virt. eigenvalues -- 1.63204 1.65128 5.92152 5.92156 5.94355 Alpha virt. eigenvalues -- 7.64984 7.69203 7.69204 7.72124 7.72307 Alpha virt. eigenvalues -- 7.72310 7.82394 7.90917 7.90919 14.90418 Alpha virt. eigenvalues -- 15.23579 15.23585 24.17130 24.17271 24.17272 Alpha virt. eigenvalues -- 24.17963 24.18237 24.18240 24.23575 24.23576 Alpha virt. eigenvalues -- 24.27207 24.35144 24.39385 24.39387 24.59818 Alpha virt. eigenvalues -- 24.72343 24.72344 41.80065 42.46939 42.46948 Alpha virt. eigenvalues -- 47.57400 47.72943 47.72945 47.80726 47.80729 Alpha virt. eigenvalues -- 47.90003 48.08839 48.40666 48.40666 252.16062 Alpha virt. eigenvalues -- 253.38329 253.38348 577.00653 577.40466 577.40476 Alpha virt. eigenvalues -- 577.65099 577.65104 577.92572 578.41804 579.20042 Alpha virt. eigenvalues -- 579.200678502.728448509.439918509.44006 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.548944 0.378436 0.378445 0.378445 2 Br 0.378436 6.862215 -0.067706 -0.067706 3 Br 0.378445 -0.067706 6.862244 -0.067738 4 Br 0.378445 -0.067706 -0.067738 6.862244 Mulliken atomic charges: 1 1 B 0.315729 2 Br -0.105239 3 Br -0.105245 4 Br -0.105245 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.315729 2 Br -0.105239 3 Br -0.105245 4 Br -0.105245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 389.0421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9410 YY= -49.9392 ZZ= -50.3141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1238 YY= 0.1256 ZZ= -0.2493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 7.3340 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.3302 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0010 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.7947 YYYY= -533.8348 ZZZZ= -69.3705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -177.9356 XXZZ= -106.4622 YYZZ= -106.4716 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.224351728198D+01 E-N=-2.389881094477D+02 KE= 3.753627458185D+01 1|1|UNPC-CHWS-LAP78|FOpt|RB3LYP|Gen|B1Br3|ABC08|09-Oct-2012|0||# opt b 3lyp/gen nosymm geom=connectivity pseudo=cards gfinput||BBr3 optimisat ion||0,1|B,0.,0.0000615067,-0.0000000012|Br,0.,1.9232456991,0.00000000 04|Br,1.665495196,-0.9616551529,0.0000000004|Br,-1.665495196,-0.961655 1529,0.0000000004||Version=EM64W-G09RevC.01|HF=-64.4749056|RMSD=2.844e -009|RMSF=5.378e-006|Dipole=0.,0.0001443,0.|Quadrupole=0.0920214,0.093 3634,-0.1853848,0.,0.,0.|PG=CS [SG(B1Br3)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 09 13:24:15 2012.