Entering Link 1 = C:\G03W\l1.exe PID= 2216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=C:\g03W\Scratch\cope_geometry_boatost.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(qst2,noeigen) freq rhf/3-21g geom=connectivity ----------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 2 A8 1 D7 0 H 6 B10 1 A9 10 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 4 A11 5 D10 0 H 3 B13 4 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.31614 B2 1.50893 B3 1.55264 B4 1.50893 B5 3.54204 B6 1.07338 B7 1.07693 B8 1.07693 B9 1.07465 B10 1.07338 B11 1.07465 B12 1.08559 B13 1.08476 B14 1.08476 B15 1.08559 A1 124.81301 A2 111.34942 A3 111.34942 A4 142.91291 A5 121.8653 A6 115.50571 A7 115.50571 A8 88.19338 A9 145.97193 A10 121.82336 A11 108.34545 A12 109.40673 A13 109.9637 A14 109.97795 D1 -114.65005 D2 180. D3 -142.02406 D4 179.11307 D5 64.32167 D6 -64.32167 D7 -156.5656 D8 -158.60784 D9 -1.05391 D10 -58.92979 D11 58.23987 D12 -6.78616 D13 -125.23937 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 3 A2 2 D1 0 C 1 B4 3 A3 2 D2 0 C 1 B5 3 A4 2 D3 0 H 1 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 5 B8 6 A7 1 D6 0 H 6 B9 1 A8 3 D7 0 H 6 B10 1 A9 3 D8 0 H 1 B11 3 A10 2 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 3 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 2.50532 B2 1.31614 B3 3.54204 B4 2.52851 B5 1.55264 B6 1.08559 B7 1.07693 B8 1.07693 B9 1.08476 B10 1.08559 B11 1.08476 B12 1.07338 B13 1.07465 B14 1.07465 B15 1.07338 A1 29.63618 A2 142.91291 A3 145.11614 A4 111.34942 A5 109.97795 A6 119.67341 A7 115.50571 A8 109.40673 A9 108.34545 A10 109.9637 A11 151.49544 A12 121.82336 A13 121.82336 A14 121.8653 D1 142.02406 D2 114.65005 D3 114.65005 D4 -125.23937 D5 178.93185 D6 64.32167 D7 58.23987 D8 -58.92979 D9 -6.78616 D10 1.57854 D11 1.05391 D12 -1.05391 D13 179.11307 Iteration 1 RMS(Cart)= 0.11446253 RMS(Int)= 0.72361076 Iteration 2 RMS(Cart)= 0.11179063 RMS(Int)= 0.66807287 Iteration 3 RMS(Cart)= 0.11066273 RMS(Int)= 0.62123650 Iteration 4 RMS(Cart)= 0.09851932 RMS(Int)= 0.58440973 Iteration 5 RMS(Cart)= 0.08124739 RMS(Int)= 0.55770240 Iteration 6 RMS(Cart)= 0.06335829 RMS(Int)= 0.53937189 Iteration 7 RMS(Cart)= 0.05165670 RMS(Int)= 0.52637414 Iteration 8 RMS(Cart)= 0.04471271 RMS(Int)= 0.51714169 Iteration 9 RMS(Cart)= 0.04093010 RMS(Int)= 0.51089158 Iteration 10 RMS(Cart)= 0.03563420 RMS(Int)= 0.50755988 Iteration 11 RMS(Cart)= 0.03304458 RMS(Int)= 0.50625286 Iteration 12 RMS(Cart)= 0.03168459 RMS(Int)= 0.50589680 Iteration 13 RMS(Cart)= 0.02997408 RMS(Int)= 0.50603572 Iteration 14 RMS(Cart)= 0.01907721 RMS(Int)= 0.50610675 Iteration 15 RMS(Cart)= 0.01395978 RMS(Int)= 0.50559218 Iteration 16 RMS(Cart)= 0.01340075 RMS(Int)= 0.50477651 Iteration 17 RMS(Cart)= 0.01496085 RMS(Int)= 0.50379475 Iteration 18 RMS(Cart)= 0.01741599 RMS(Int)= 0.50266949 Iteration 19 RMS(Cart)= 0.02027501 RMS(Int)= 0.50139862 Iteration 20 RMS(Cart)= 0.02428297 RMS(Int)= 0.49992428 Iteration 21 RMS(Cart)= 0.02799939 RMS(Int)= 0.49827022 Iteration 22 RMS(Cart)= 0.03145371 RMS(Int)= 0.49644855 Iteration 23 RMS(Cart)= 0.03478835 RMS(Int)= 0.49436284 Iteration 24 RMS(Cart)= 0.03642662 RMS(Int)= 0.49198408 Iteration 25 RMS(Cart)= 0.03741193 RMS(Int)= 0.48946604 Iteration 26 RMS(Cart)= 0.03772406 RMS(Int)= 0.48693754 Iteration 27 RMS(Cart)= 0.03775902 RMS(Int)= 0.48441320 Iteration 28 RMS(Cart)= 0.03787344 RMS(Int)= 0.48192282 Iteration 29 RMS(Cart)= 0.03906882 RMS(Int)= 0.47958932 Iteration 30 RMS(Cart)= 0.04071857 RMS(Int)= 0.47762701 Iteration 31 RMS(Cart)= 0.04167159 RMS(Int)= 0.47638911 Iteration 32 RMS(Cart)= 0.03708329 RMS(Int)= 0.47625251 Iteration 33 RMS(Cart)= 0.03361691 RMS(Int)= 0.47704049 Iteration 34 RMS(Cart)= 0.02888676 RMS(Int)= 0.47856253 Iteration 35 RMS(Cart)= 0.02180192 RMS(Int)= 0.48063486 Iteration 36 RMS(Cart)= 0.01634211 RMS(Int)= 0.48264602 Iteration 37 RMS(Cart)= 0.01245619 RMS(Int)= 0.48446105 Iteration 38 RMS(Cart)= 0.00896853 RMS(Int)= 0.48603221 Iteration 39 RMS(Cart)= 0.00741685 RMS(Int)= 0.48740999 Iteration 40 RMS(Cart)= 0.00704872 RMS(Int)= 0.48865793 Iteration 41 RMS(Cart)= 0.00710677 RMS(Int)= 0.48985873 Iteration 42 RMS(Cart)= 0.00711427 RMS(Int)= 0.49105204 Iteration 43 RMS(Cart)= 0.00641323 RMS(Int)= 0.49219422 Iteration 44 RMS(Cart)= 0.00580743 RMS(Int)= 0.49327528 Iteration 45 RMS(Cart)= 0.00520320 RMS(Int)= 0.49428713 Iteration 46 RMS(Cart)= 0.00466219 RMS(Int)= 0.49520932 Iteration 47 RMS(Cart)= 0.00407294 RMS(Int)= 0.49604136 Iteration 48 RMS(Cart)= 0.00352481 RMS(Int)= 0.49678351 Iteration 49 RMS(Cart)= 0.00302945 RMS(Int)= 0.49743869 Iteration 50 RMS(Cart)= 0.00259126 RMS(Int)= 0.49801192 Iteration 51 RMS(Cart)= 0.00220970 RMS(Int)= 0.49850963 Iteration 52 RMS(Cart)= 0.00188121 RMS(Int)= 0.49893896 Iteration 53 RMS(Cart)= 0.00160180 RMS(Int)= 0.49930435 Iteration 54 RMS(Cart)= 0.00136932 RMS(Int)= 0.49960317 Iteration 55 RMS(Cart)= 0.00116534 RMS(Int)= 0.49984460 Iteration 56 RMS(Cart)= 0.00099234 RMS(Int)= 0.50003832 Iteration 57 RMS(Cart)= 0.00084619 RMS(Int)= 0.50019292 Iteration 58 RMS(Cart)= 0.00072305 RMS(Int)= 0.50031563 Iteration 59 RMS(Cart)= 0.00061940 RMS(Int)= 0.50041249 Iteration 60 RMS(Cart)= 0.00053218 RMS(Int)= 0.50048846 Iteration 61 RMS(Cart)= 0.00045875 RMS(Int)= 0.50054763 Iteration 62 RMS(Cart)= 0.00039688 RMS(Int)= 0.50059332 Iteration 63 RMS(Cart)= 0.00034473 RMS(Int)= 0.50062826 Iteration 64 RMS(Cart)= 0.00030074 RMS(Int)= 0.50065466 Iteration 65 RMS(Cart)= 0.00026364 RMS(Int)= 0.50067429 Iteration 66 RMS(Cart)= 0.00023237 RMS(Int)= 0.50068859 Iteration 67 RMS(Cart)= 0.00020606 RMS(Int)= 0.50069874 Iteration 68 RMS(Cart)= 0.00018399 RMS(Int)= 0.50070566 Iteration 69 RMS(Cart)= 0.00016556 RMS(Int)= 0.50071009 Iteration 70 RMS(Cart)= 0.00015025 RMS(Int)= 0.50071264 Iteration 71 RMS(Cart)= 0.00013761 RMS(Int)= 0.50071378 Iteration 72 RMS(Cart)= 0.00012728 RMS(Int)= 0.50071387 Iteration 73 RMS(Cart)= 0.00011890 RMS(Int)= 0.50071322 Iteration 74 RMS(Cart)= 0.00011216 RMS(Int)= 0.50071206 Iteration 75 RMS(Cart)= 0.00010681 RMS(Int)= 0.50071056 Iteration 76 RMS(Cart)= 0.00010259 RMS(Int)= 0.50070887 Iteration 77 RMS(Cart)= 0.00009929 RMS(Int)= 0.50070708 Iteration 78 RMS(Cart)= 0.00009673 RMS(Int)= 0.50070528 Iteration 79 RMS(Cart)= 0.00009476 RMS(Int)= 0.50070353 Iteration 80 RMS(Cart)= 0.00009325 RMS(Int)= 0.50070187 Iteration 81 RMS(Cart)= 0.00009210 RMS(Int)= 0.50070032 Iteration 82 RMS(Cart)= 0.00009121 RMS(Int)= 0.50069891 Iteration 83 RMS(Cart)= 0.00009054 RMS(Int)= 0.50069764 Iteration 84 RMS(Cart)= 0.00009001 RMS(Int)= 0.50069653 Iteration 85 RMS(Cart)= 0.00008960 RMS(Int)= 0.50069558 Iteration 86 RMS(Cart)= 0.00008927 RMS(Int)= 0.50069478 Iteration 87 RMS(Cart)= 0.00008900 RMS(Int)= 0.50069412 Iteration 88 RMS(Cart)= 0.00008877 RMS(Int)= 0.50069361 Iteration 89 RMS(Cart)= 0.00008857 RMS(Int)= 0.50069323 Iteration 90 RMS(Cart)= 0.00008839 RMS(Int)= 0.50069298 Iteration 91 RMS(Cart)= 0.00008821 RMS(Int)= 0.50069286 Iteration 92 RMS(Cart)= 0.00008804 RMS(Int)= 0.50069284 Iteration 93 RMS(Cart)= 0.00008787 RMS(Int)= 0.50069292 Iteration 94 RMS(Cart)= 0.00008770 RMS(Int)= 0.50069311 Iteration 95 RMS(Cart)= 0.00008753 RMS(Int)= 0.50069337 Iteration 96 RMS(Cart)= 0.00008735 RMS(Int)= 0.50069372 Iteration 97 RMS(Cart)= 0.00008717 RMS(Int)= 0.50069415 Iteration 98 RMS(Cart)= 0.00008698 RMS(Int)= 0.50069464 Iteration 99 RMS(Cart)= 0.00008679 RMS(Int)= 0.50069519 Iteration100 RMS(Cart)= 0.00008659 RMS(Int)= 0.50069580 New curvilinear step not converged. ***** Convergence failure in GTrans ***** Try using 3 structures as input for QST transition state search Error termination via Lnk1e in C:\G03W\l101.exe at Tue Feb 16 02:12:30 2010. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1