Entering Link 1 = C:\G09W\l1.exe PID= 4012. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\3rdyearlab\BH3 OPTIMISATION 6-31G.chk ------------------------------------------------------- # opt b3lyp/gen nosymm pop=(nbo,full) geom=connectivity ------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 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=1,25=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=3,19=2,28=1/1,7; 99/9=1/99; ----------------- BBr3 Optimisation ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0.00004 0. Br 0. 1.93398 0. Br -1.67483 -0.96701 0. Br 1.67483 -0.96701 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9339 estimate D2E/DX2 ! ! R2 R(1,3) 1.934 estimate D2E/DX2 ! ! R3 R(1,4) 1.934 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0022 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0022 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9956 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 0.000037 0.000000 2 35 0 0.000000 1.933979 0.000000 3 35 0 -1.674829 -0.967010 0.000000 4 35 0 1.674829 -0.967010 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933942 0.000000 3 Br 1.933968 3.349745 0.000000 4 Br 1.933968 3.349745 3.349657 0.000000 Symmetry turned off by external request. Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 1.1414806 1.1414008 0.5707203 General basis read from cards: (5D, 7F) Warning: center 1 has no basis functions! Warning: center 2 has no basis functions! Warning: center 3 has no basis functions! Warning: center 4 has no basis functions! Bad length for file. FileIO: IOper= 1 IFilNo(1)= -582 Len= 0 IPos= 0 Q= 82444392 dumping /fiocom/, unit = 1 NFiles = 29 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 598016 FType=2 FMxFil=10000 Number 0 501 502 503 507 511 521 552 Base 198144 43520 72192 180224 181248 185344 196096 195072 End 598016 44520 76297 180253 181309 185382 196131 195104 End1 598016 44544 76800 180736 181760 185856 196608 195584 Wr Pntr 196096 43520 76297 180224 181248 185344 196131 195072 Rd Pntr 196096 44520 72192 180224 181248 185344 196096 195072 Length 399872 1000 4105 29 61 38 35 32 Number 559 562 575 583 598 665 670 672 Base 197120 188928 182784 197632 76800 180736 196608 182272 End 197122 195032 184897 197637 76802 180803 196640 182349 End1 197632 195072 185344 198144 77312 181248 197120 182784 Wr Pntr 197122 188928 182784 197637 76800 180736 196640 182272 Rd Pntr 197120 188928 182784 197632 76800 180736 196608 182272 Length 2 6104 2113 5 2 67 32 77 Number 674 698 701 989 991 992 993 994 Base 181760 195584 185856 44544 65536 65024 43008 40448 End 181828 195608 188465 64544 72098 65033 43208 40478 End1 182272 196096 188928 65024 72192 65536 43520 40960 Wr Pntr 181760 195584 185856 44544 65536 65024 43008 40448 Rd Pntr 181760 195584 185856 44544 72098 65033 43208 40478 Length 68 24 2609 20000 6562 9 200 30 Number 995 996 997 998 999 Base 42496 41472 41984 40960 77312 End 42516 41672 42130 41160 179816 End1 43008 41984 42496 41472 180224 Wr Pntr 42496 41472 41984 40960 77312 Rd Pntr 42516 41672 42123 41160 79816 Length 20 200 146 200 102504 dumping /fiocom/, unit = 2 NFiles = 43 SizExt = 0 WInBlk = 512 defal = F LstWrd = 97280 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 0 Base 75287 79006 74847 79878 69129 83402 42729 75275 End 75301 79249 75265 80349 74105 85413 43071 75282 End1 75301 79249 75265 80349 74105 85413 43071 75282 Wr Pntr 75287 79006 74847 79878 69129 83402 42729 75275 Rd Pntr 75287 79006 74847 79878 69129 83402 42729 75275 Length 14 243 418 471 4976 2011 342 7 Number 0 0 0 501 502 503 508 511 Base 77449 46959 95671 43071 85413 80494 40448 48502 End 78983 48502 97280 44071 89575 80523 40478 48540 End1 78983 48502 97280 44071 89575 80523 40478 48540 Wr Pntr 77449 46959 95671 43071 85413 80494 40448 48502 Rd Pntr 77449 46959 95671 43071 85413 80494 40448 48502 Length 1534 1543 1609 1000 4162 29 30 38 Number 512 520 521 522 524 526 536 538 Base 42565 75265 77414 40678 44071 45515 40754 41495 End 42729 75275 77449 40754 45515 46959 41495 42236 End1 42729 75275 77449 40754 45515 46959 41495 42236 Wr Pntr 42565 75265 77414 40678 44071 45515 40754 41495 Rd Pntr 42565 75265 77414 40678 44071 45515 40754 41495 Length 164 10 35 76 1444 1444 741 741 Number 552 562 575 584 603 605 619 665 Base 78983 89575 75301 48607 74105 75282 79249 48540 End 79006 95671 77414 48631 74847 75287 79878 48607 End1 79006 95671 77414 48631 74847 75287 79878 48607 Wr Pntr 78983 89575 75301 48607 74105 75282 79249 48540 Rd Pntr 78983 89575 75301 48607 74105 75282 79249 48540 Length 23 6096 2113 24 742 5 629 67 Number 670 672 674 695 698 701 773 989 Base 42236 80349 80426 48631 80523 80547 83156 48783 End 42565 80426 80494 48783 80547 83156 83402 68783 End1 42565 80426 80494 48783 80547 83156 83402 68783 Wr Pntr 42236 80349 80426 48631 80523 80547 83156 48783 Rd Pntr 42236 80349 80426 48631 80523 80547 83156 48783 Length 329 77 68 152 24 2609 246 20000 Number 993 997 998 Base 68783 68983 40478 End 68983 69129 40678 End1 68983 69129 40678 Wr Pntr 68783 68983 40478 Rd Pntr 68783 68983 40478 Length 200 146 200 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 40448 End 67072 End1 67072 Wr Pntr 40448 Rd Pntr 40448 Length 26624 Error termination in NtrErr: NtrErr Called from FileIO.