Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2412. 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: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//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=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -2.95655 0.21841 -0.14633 C -1.86997 -0.45404 0.16913 C -0.54383 0.17029 0.52719 C 0.54392 -0.16931 -0.52767 C 1.87037 0.45411 -0.16905 C 2.95615 -0.21941 0.14666 H -3.87293 -0.27582 -0.40731 H -1.88974 -1.53082 0.16586 H 1.89077 1.53085 -0.16522 H 2.9744 -1.29388 0.15411 H 3.87291 0.27379 0.40827 H -2.97599 1.29286 -0.154 H -0.20987 -0.19671 1.49272 H -0.64943 1.2473 0.60205 H 0.64905 -1.24634 -0.60303 H 0.21032 0.19839 -1.49305 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54392 -0.16931 -0.52767 C 1.87037 0.45411 -0.16905 C 2.95615 -0.21941 0.14666 C -2.95655 0.21841 -0.14633 C -1.86997 -0.45404 0.16913 C -0.54383 0.17029 0.52719 H 0.21032 0.19839 -1.49305 H 1.89077 1.53085 -0.16522 H -1.88974 -1.53082 0.16586 H -0.64943 1.2473 0.60205 H -0.20987 -0.19671 1.49272 H 0.64905 -1.24634 -0.60303 H 3.87291 0.27379 0.40827 H 2.9744 -1.29388 0.15411 H -2.97599 1.29286 -0.154 H -3.87293 -0.27582 -0.40731 Iteration 1 RMS(Cart)= 0.13956021 RMS(Int)= 0.97698899 Iteration 2 RMS(Cart)= 0.12906048 RMS(Int)= 0.93133223 Iteration 3 RMS(Cart)= 0.10887771 RMS(Int)= 0.89371890 Iteration 4 RMS(Cart)= 0.08970207 RMS(Int)= 0.86527817 Iteration 5 RMS(Cart)= 0.07072943 RMS(Int)= 0.84310111 Iteration 6 RMS(Cart)= 0.06274547 RMS(Int)= 0.82565597 Iteration 7 RMS(Cart)= 0.05674387 RMS(Int)= 0.81259673 Iteration 8 RMS(Cart)= 0.05206797 RMS(Int)= 0.80306054 Iteration 9 RMS(Cart)= 0.04901122 RMS(Int)= 0.79637346 Iteration 10 RMS(Cart)= 0.04660451 RMS(Int)= 0.79124096 Iteration 11 RMS(Cart)= 0.05000529 RMS(Int)= 0.77815111 Iteration 12 RMS(Cart)= 0.04389737 RMS(Int)= 0.77124375 Iteration 13 RMS(Cart)= 0.04161678 RMS(Int)= 0.76782974 Iteration 14 RMS(Cart)= 0.03891709 RMS(Int)= 0.76659428 Iteration 15 RMS(Cart)= 0.03652207 RMS(Int)= 0.76688515 Iteration 16 RMS(Cart)= 0.02420533 RMS(Int)= 0.76648950 Iteration 17 RMS(Cart)= 0.04391528 RMS(Int)= 0.75809386 Iteration 18 RMS(Cart)= 0.02056167 RMS(Int)= 0.75496793 Iteration 19 RMS(Cart)= 0.00956045 RMS(Int)= 0.75396535 Iteration 20 RMS(Cart)= 0.00648979 RMS(Int)= 0.75346924 Iteration 21 RMS(Cart)= 0.00433780 RMS(Int)= 0.75321523 Iteration 22 RMS(Cart)= 0.00282698 RMS(Int)= 0.75308002 Iteration 23 RMS(Cart)= 0.00182309 RMS(Int)= 0.75300486 Iteration 24 RMS(Cart)= 0.00117028 RMS(Int)= 0.75296132 Iteration 25 RMS(Cart)= 0.00074958 RMS(Int)= 0.75293519 Iteration 26 RMS(Cart)= 0.00047955 RMS(Int)= 0.75291907 Iteration 27 RMS(Cart)= 0.00030657 RMS(Int)= 0.75290893 Iteration 28 RMS(Cart)= 0.00019587 RMS(Int)= 0.75290247 Iteration 29 RMS(Cart)= 0.00012510 RMS(Int)= 0.75289831 Iteration 30 RMS(Cart)= 0.00007987 RMS(Int)= 0.75289562 Iteration 31 RMS(Cart)= 0.00005098 RMS(Int)= 0.75289388 Iteration 32 RMS(Cart)= 0.00003253 RMS(Int)= 0.75289275 Iteration 33 RMS(Cart)= 0.00002076 RMS(Int)= 0.75289202 Iteration 34 RMS(Cart)= 0.00001324 RMS(Int)= 0.75289154 Iteration 35 RMS(Cart)= 0.00000845 RMS(Int)= 0.75289123 Iteration 36 RMS(Cart)= 0.00000539 RMS(Int)= 0.75289103 Iteration 37 RMS(Cart)= 0.00000344 RMS(Int)= 0.75289090 Iteration 38 RMS(Cart)= 0.00000219 RMS(Int)= 0.75289082 Iteration 39 RMS(Cart)= 0.00000140 RMS(Int)= 0.75289077 Iteration 40 RMS(Cart)= 0.00000089 RMS(Int)= 0.75289073 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.75289071 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.75289069 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.75289068 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.75289068 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.75289067 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.75289067 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.75289067 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289067 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75289067 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6633 0.1821 0.1761 0.9670 2 11.2176 7.0933 -4.1416 -4.1243 0.9958 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8513 2.6453 -0.1821 -0.2061 1.1316 6 2.0352 2.0351 0.0000 0.0000 7 2.9344 7.0812 4.1416 4.1468 1.0013 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6451 -0.1821 -0.2063 1.1331 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6633 0.1821 0.1762 0.9674 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5119 1.0023 0.7157 0.4904 0.6852 18 2.1268 1.9198 -0.1037 -0.2071 1.9962 19 2.1264 2.2848 -0.1035 0.1584 -1.5305 20 2.5471 2.2739 -0.3280 -0.2732 0.8328 21 1.6630 1.7291 0.1232 0.0661 0.5365 22 2.0299 2.0396 -0.0750 0.0096 -0.1285 23 2.1786 2.1625 -0.0001 -0.0161 24 2.0886 2.0580 -0.0363 -0.0306 0.8419 25 2.0159 2.0497 0.0365 0.0338 0.9279 26 1.9433 0.9875 -0.7152 -0.9558 1.3364 27 1.9194 1.9383 0.1038 0.0190 0.1826 28 1.9195 2.2717 0.1034 0.3522 3.4063 29 1.8910 2.2760 0.3284 0.3850 1.1724 30 1.9094 1.7702 -0.1238 -0.1392 1.1251 31 1.8799 2.0196 0.0750 0.1397 1.8615 32 1.9433 1.0153 -0.7157 -0.9280 1.2966 33 1.9095 1.7443 -0.1232 -0.1652 1.3406 34 1.8910 2.2299 0.3280 0.3389 1.0332 35 1.9193 2.2822 0.1035 0.3628 3.5047 36 1.9194 1.9145 0.1037 -0.0049 -0.0468 37 1.8800 2.0492 0.0750 0.1692 2.2563 38 2.1783 2.1421 0.0001 -0.0362 39 2.0159 2.0250 0.0363 0.0090 0.2486 40 2.0888 2.0786 -0.0365 -0.0102 0.2792 41 0.5129 0.9939 0.7152 0.4810 0.6725 42 1.6619 1.6206 0.1238 -0.0413 -0.3339 43 2.5479 2.2396 -0.3284 -0.3083 0.9387 44 2.1262 2.2641 -0.1034 0.1379 -1.3333 45 2.1270 1.9200 -0.1038 -0.2070 1.9941 46 2.0300 2.0948 -0.0750 0.0649 -0.8646 47 0.4686 1.1075 0.7663 0.6389 0.8337 48 -2.6547 -1.8570 0.7662 0.7977 1.0411 49 3.1260 -2.9812 -2.6559 -6.1073 2.2995 50 0.0028 0.3374 0.4856 0.3346 0.6892 51 -0.0188 -0.1523 -0.0497 -0.1336 2.6854 52 3.1412 -3.1168 -0.0498 -6.2580 125.5430 53 -3.1413 -3.1288 0.0002 0.0125 54 0.4112 0.7638 0.3030 0.3527 1.1641 55 -2.3565 -1.5519 0.6643 0.8046 1.2112 56 2.3584 1.5932 -0.6645 -0.7652 1.1516 57 -0.3723 -0.7974 -0.3617 -0.4250 1.1750 58 -3.1400 -3.1132 -0.0004 0.0269 59 -0.4107 -0.8034 -0.3025 -0.3927 1.2984 60 -3.1414 3.0892 0.0003 6.2306 61 0.3741 0.7734 0.3616 0.3994 1.1044 62 -2.0017 -1.0942 0.7666 0.9075 1.1837 63 2.1853 3.0017 -2.6555 0.8165 -0.3075 64 0.1178 0.2278 -0.0495 0.1100 -2.2213 65 1.1222 1.8711 0.7660 0.7488 0.9775 66 -0.9740 -0.3162 0.4855 0.6578 1.3550 67 -3.0415 -3.0901 3.0915 -0.0487 -0.0157 68 -3.1408 3.1391 -0.0002 6.2799 69 -1.0156 -0.8373 0.3025 0.1784 0.5897 70 1.0295 1.5474 0.6645 0.5179 0.7795 71 -1.0279 -1.5697 -0.6643 -0.5418 0.8155 72 1.0973 0.7372 -0.3616 -0.3601 0.9959 73 -3.1408 3.1218 0.0004 6.2626 74 1.0171 0.8543 -0.3030 -0.1628 0.5374 75 -3.1409 -3.1221 -0.0003 0.0188 76 -1.0958 -0.7374 0.3617 0.3584 0.9908 77 2.0012 1.0921 -0.7663 -0.9091 1.1863 78 -1.1223 -1.7557 -0.7662 -0.6335 0.8268 79 -0.1182 -0.2087 0.0497 -0.0905 -1.8187 80 3.0415 -3.0565 0.0498 -6.0980 -122.3338 81 -2.1857 -3.0458 2.6559 -0.8600 -0.3238 82 0.9740 0.3896 -0.4856 -0.5844 1.2035 83 -0.4684 -1.0803 -0.7666 -0.6119 0.7981 84 0.0187 0.0086 0.0495 -0.0101 -0.2044 85 -3.1258 3.0494 2.6555 6.1752 2.3254 86 2.6543 1.7590 -0.7660 -0.8954 1.1688 87 3.1415 2.8479 -3.0915 -0.2936 0.0950 88 -0.0031 -0.3946 -0.4855 -0.3915 0.8064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4094 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7536 5.9361 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3998 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.077 1.077 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7472 1.5528 5.9361 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3997 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4094 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.077 1.0769 1.077 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.4286 29.3313 111.3457 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.9944 121.8587 109.9719 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.9121 121.8337 109.9703 estimate D2E/DX2 ! ! A4 A(6,1,7) 130.2836 145.9357 108.3468 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.0727 95.2851 109.404 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.8594 116.3073 107.7157 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.9016 124.8238 124.8066 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.9142 119.6657 115.505 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4411 115.5029 119.6804 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.5812 111.3444 29.3897 estimate D2E/DX2 ! ! A11 A(2,3,13) 111.058 109.9722 121.8659 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.1563 109.9766 121.825 estimate D2E/DX2 ! ! A13 A(4,3,13) 130.4076 108.3466 145.982 estimate D2E/DX2 ! ! A14 A(4,3,14) 101.4248 109.4029 95.2213 estimate D2E/DX2 ! ! A15 A(13,3,14) 115.7136 107.7113 116.3089 estimate D2E/DX2 ! ! A16 A(3,4,5) 58.1748 111.3457 29.3313 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.94 109.404 95.2851 estimate D2E/DX2 ! ! A18 A(3,4,16) 127.7649 108.3468 145.9357 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.7592 109.9703 121.8337 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.6938 109.9719 121.8587 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.4084 107.7157 116.3073 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.7348 124.8066 124.8238 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.0222 115.505 119.6657 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.0972 119.6804 115.5029 estimate D2E/DX2 ! ! A25 A(1,6,5) 56.9478 29.3897 111.3444 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.8536 95.2213 109.4029 estimate D2E/DX2 ! ! A27 A(1,6,11) 128.3175 145.982 108.3466 estimate D2E/DX2 ! ! A28 A(5,6,10) 129.7236 121.825 109.9766 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.0075 121.8659 109.9722 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.0256 116.3089 107.7113 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.4543 26.8474 114.6604 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -106.3988 -152.101 -64.3009 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -170.8125 179.1089 -125.2338 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.3344 0.1605 55.8049 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -8.7273 -1.0752 -6.7743 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -178.5804 179.9765 174.2644 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -179.2661 -179.9833 -179.955 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 43.7649 23.558 58.2744 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -88.9191 -135.0191 -58.8943 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 91.2823 135.1246 58.9838 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -45.6867 -21.334 -62.7867 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -178.3707 -179.9112 -179.9555 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -46.0335 -23.5327 -58.191 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 176.9975 -179.9913 -179.9615 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 44.3135 21.4316 62.8697 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -62.6939 -114.6886 -26.8395 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 171.9863 125.2064 -179.0967 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 13.0508 6.7482 1.0735 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 107.2035 64.2989 152.0815 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -18.1162 -55.8061 -0.1757 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.0518 -174.2642 179.9945 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 179.857 -179.955 -179.9833 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -47.9718 -58.191 -23.5327 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 88.659 58.9838 135.1246 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.9354 -58.8943 -135.0191 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.2358 62.8697 21.4316 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 178.8666 -179.9555 -179.9112 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 48.9461 58.2744 23.558 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -178.8827 -179.9615 -179.9913 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -42.2519 -62.7867 -21.334 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 62.573 114.6604 26.8474 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -100.597 -64.3009 -152.101 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -11.9568 -6.7743 -1.0752 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -175.1268 174.2644 179.9765 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -174.5101 -125.2338 179.1089 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 22.3199 55.8049 0.1605 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.8963 -26.8395 -114.6886 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.4936 1.0735 6.7482 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 174.7159 -179.0967 125.2064 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 100.7806 152.0815 64.2989 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 163.1705 179.9945 -174.2642 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.6072 -0.1757 -55.8061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822257 0.202639 -0.257207 2 6 0 -1.269876 -0.437294 0.870473 3 6 0 -0.448156 0.201709 1.806379 4 6 0 0.468352 -0.210618 -1.803558 5 6 0 1.314875 0.437276 -0.896462 6 6 0 1.877564 -0.213980 0.219572 7 1 0 -2.541933 -0.445564 -0.733824 8 1 0 -1.352976 -1.509215 0.932999 9 1 0 1.299249 1.513820 -0.921732 10 1 0 1.774813 -1.238340 0.545000 11 1 0 2.565920 0.446710 0.724458 12 1 0 -1.841177 1.244343 -0.540526 13 1 0 -0.256100 -0.437828 2.654531 14 1 0 -0.252072 1.252563 1.958138 15 1 0 0.244864 -1.258856 -1.934032 16 1 0 0.238480 0.452330 -2.623876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409362 0.000000 3 C 2.479222 1.399810 0.000000 4 C 2.794437 3.197384 3.747218 0.000000 5 C 3.210187 3.250826 3.235602 1.399711 0.000000 6 C 3.753607 3.221789 2.846002 2.465552 1.409356 7 H 1.079473 2.047428 3.354920 3.203334 3.959902 8 H 2.137115 1.076954 2.123382 3.534450 3.775339 9 H 3.450303 3.690426 3.495375 2.107532 1.076954 10 H 3.957130 3.165082 2.933668 2.877287 2.257663 11 H 4.503259 3.939051 3.211733 3.350035 2.047580 12 H 1.079710 2.268304 2.921568 3.007672 3.276998 13 H 3.367680 2.051976 1.079470 4.522280 3.980367 14 H 2.911284 2.252678 1.079710 4.100032 3.356897 15 H 3.036561 3.291603 4.074825 1.079710 2.257950 16 H 3.148032 3.908586 4.490149 1.079473 2.035390 6 7 8 9 10 6 C 0.000000 7 H 4.527090 0.000000 8 H 3.552886 2.307222 0.000000 9 H 2.149957 4.316152 4.428664 0.000000 10 H 1.079710 4.571453 3.163381 3.154655 0.000000 11 H 1.079470 5.386362 4.384846 2.335192 1.870146 12 H 4.066140 1.839621 3.160965 3.174935 4.518569 13 H 3.245251 4.087302 2.305358 4.360929 3.035712 14 H 3.115880 3.920938 3.144887 3.281540 3.508535 15 H 2.897497 3.141366 3.291753 3.134360 2.913206 16 H 3.348994 3.479828 4.362539 2.269203 3.906464 11 12 13 14 15 11 H 0.000000 12 H 4.653914 0.000000 13 H 3.531485 3.943420 0.000000 14 H 3.180007 2.961190 1.828224 0.000000 15 H 3.919672 3.543929 4.688279 4.658665 0.000000 16 H 4.077788 3.048378 5.375739 4.677164 1.845016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356417 -1.253004 0.251744 2 6 0 1.568438 -0.011155 -0.380047 3 6 0 1.404970 1.225741 0.254646 4 6 0 -1.390768 -1.215988 -0.258629 5 6 0 -1.591331 0.011387 0.383644 6 6 0 -1.394011 1.249561 -0.259998 7 1 0 1.698282 -2.054455 -0.385490 8 1 0 1.710076 -0.006290 -1.447635 9 1 0 -1.630856 -0.019202 1.459437 10 1 0 -1.088043 1.459102 -1.274025 11 1 0 -1.694492 2.056353 0.391195 12 1 0 1.173714 -1.497383 1.287443 13 1 0 1.753388 2.032454 -0.372310 14 1 0 1.293496 1.461345 1.302424 15 1 0 -1.244756 -1.449745 -1.302570 16 1 0 -1.693101 -2.021433 0.393379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3176427 2.6092737 1.8425384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1383802751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723516. 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(RHF) = -231.538027041 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18045 -11.17922 -11.17703 -11.17312 -11.17179 Alpha occ. eigenvalues -- -11.17120 -1.06017 -1.04277 -0.91386 -0.89422 Alpha occ. eigenvalues -- -0.74873 -0.74762 -0.63551 -0.63128 -0.61126 Alpha occ. eigenvalues -- -0.60233 -0.51874 -0.51117 -0.50220 -0.49674 Alpha occ. eigenvalues -- -0.43882 -0.34333 -0.22609 Alpha virt. eigenvalues -- 0.05894 0.19927 0.25574 0.28098 0.28261 Alpha virt. eigenvalues -- 0.30873 0.32526 0.33124 0.34413 0.36993 Alpha virt. eigenvalues -- 0.38570 0.40287 0.42594 0.50976 0.51839 Alpha virt. eigenvalues -- 0.57411 0.58024 0.85820 0.87275 0.92773 Alpha virt. eigenvalues -- 0.94375 0.95391 1.00790 1.01746 1.02345 Alpha virt. eigenvalues -- 1.05154 1.06666 1.10249 1.11867 1.14026 Alpha virt. eigenvalues -- 1.18347 1.26382 1.29735 1.30347 1.32810 Alpha virt. eigenvalues -- 1.33617 1.34704 1.38410 1.39189 1.40877 Alpha virt. eigenvalues -- 1.41206 1.48119 1.57701 1.58481 1.63134 Alpha virt. eigenvalues -- 1.70981 1.79382 1.83987 2.01440 2.15653 Alpha virt. eigenvalues -- 2.17200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267245 0.433164 -0.092464 0.079681 -0.007433 -0.006896 2 C 0.433164 5.184460 0.441698 -0.007016 -0.013981 -0.006822 3 C -0.092464 0.441698 5.267985 -0.007179 -0.005927 0.069000 4 C 0.079681 -0.007016 -0.007179 5.268867 0.426696 -0.096275 5 C -0.007433 -0.013981 -0.005927 0.426696 5.199322 0.442259 6 C -0.006896 -0.006822 0.069000 -0.096275 0.442259 5.265540 7 H 0.385457 -0.064974 0.003666 -0.000231 0.000046 0.000010 8 H -0.040365 0.411340 -0.041787 0.000006 0.000046 0.000168 9 H 0.000489 0.000113 -0.000081 -0.044823 0.410687 -0.038279 10 H 0.000058 0.000332 -0.000388 -0.000061 -0.031026 0.388791 11 H 0.000000 0.000028 0.000010 0.003750 -0.065536 0.385965 12 H 0.389565 -0.029901 -0.000057 -0.001184 -0.000018 0.000049 13 H 0.003606 -0.063581 0.386339 0.000006 0.000043 -0.000124 14 H -0.000247 -0.031654 0.390417 0.000023 -0.000068 -0.000653 15 H -0.000570 0.000027 0.000018 0.389027 -0.030421 -0.000128 16 H -0.000205 0.000043 0.000003 0.386827 -0.066470 0.003918 7 8 9 10 11 12 1 C 0.385457 -0.040365 0.000489 0.000058 0.000000 0.389565 2 C -0.064974 0.411340 0.000113 0.000332 0.000028 -0.029901 3 C 0.003666 -0.041787 -0.000081 -0.000388 0.000010 -0.000057 4 C -0.000231 0.000006 -0.044823 -0.000061 0.003750 -0.001184 5 C 0.000046 0.000046 0.410687 -0.031026 -0.065536 -0.000018 6 C 0.000010 0.000168 -0.038279 0.388791 0.385965 0.000049 7 H 0.503851 -0.002790 -0.000002 -0.000001 0.000000 -0.023855 8 H -0.002790 0.450159 0.000003 0.000114 0.000000 0.001312 9 H -0.000002 0.000003 0.448338 0.001293 -0.002434 0.000118 10 H -0.000001 0.000114 0.001293 0.430485 -0.019839 0.000002 11 H 0.000000 0.000000 -0.002434 -0.019839 0.492042 0.000000 12 H -0.023855 0.001312 0.000118 0.000002 0.000000 0.443110 13 H -0.000114 -0.002887 -0.000001 0.000091 -0.000007 0.000000 14 H 0.000002 0.001424 0.000097 0.000018 0.000059 0.000608 15 H 0.000071 0.000076 0.001460 0.000717 0.000001 0.000011 16 H -0.000009 0.000000 -0.003182 -0.000002 -0.000117 0.000092 13 14 15 16 1 C 0.003606 -0.000247 -0.000570 -0.000205 2 C -0.063581 -0.031654 0.000027 0.000043 3 C 0.386339 0.390417 0.000018 0.000003 4 C 0.000006 0.000023 0.389027 0.386827 5 C 0.000043 -0.000068 -0.030421 -0.066470 6 C -0.000124 -0.000653 -0.000128 0.003918 7 H -0.000114 0.000002 0.000071 -0.000009 8 H -0.002887 0.001424 0.000076 0.000000 9 H -0.000001 0.000097 0.001460 -0.003182 10 H 0.000091 0.000018 0.000717 -0.000002 11 H -0.000007 0.000059 0.000001 -0.000117 12 H 0.000000 0.000608 0.000011 0.000092 13 H 0.506144 -0.025245 0.000000 0.000000 14 H -0.025245 0.449385 0.000001 0.000000 15 H 0.000000 0.000001 0.440675 -0.022910 16 H 0.000000 0.000000 -0.022910 0.500947 Mulliken charges: 1 1 C -0.411083 2 C -0.253275 3 C -0.411253 4 C -0.398114 5 C -0.258220 6 C -0.406523 7 H 0.198873 8 H 0.223180 9 H 0.226203 10 H 0.229416 11 H 0.206078 12 H 0.220148 13 H 0.195730 14 H 0.215833 15 H 0.221944 16 H 0.201063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007938 2 C -0.030094 3 C 0.000309 4 C 0.024893 5 C -0.032017 6 C 0.028971 Electronic spatial extent (au): = 713.9859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0402 Y= -0.0409 Z= -0.0212 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4403 YY= -36.9559 ZZ= -34.8719 XY= 0.2140 XZ= -1.6027 YZ= -0.0381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0176 YY= 1.4668 ZZ= 3.5508 XY= 0.2140 XZ= -1.6027 YZ= -0.0381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3603 YYY= 0.0699 ZZZ= 0.0687 XYY= 0.0984 XXY= -0.2981 XXZ= -0.0913 XZZ= 0.3234 YZZ= -0.1903 YYZ= 0.2926 XYZ= -0.1829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5403 YYYY= -338.1072 ZZZZ= -88.9162 XXXY= 1.7089 XXXZ= -13.6772 YYYX= 0.3218 YYYZ= 0.2122 ZZZX= -1.9647 ZZZY= 0.0278 XXYY= -140.7848 XXZZ= -103.1034 YYZZ= -65.9351 XXYZ= 1.2805 YYXZ= -2.5689 ZZXY= 0.9447 N-N= 2.121383802751D+02 E-N=-9.619350664854D+02 KE= 2.305375552326D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011875628 -0.043051588 0.000116609 2 6 0.019657423 0.064297411 -0.011708147 3 6 -0.001231242 -0.037681721 -0.005858443 4 6 -0.009435821 0.039457460 0.004971775 5 6 -0.022275409 -0.067109610 0.025112019 6 6 -0.019472606 0.050314149 -0.003806652 7 1 0.002347697 0.009696554 -0.014047274 8 1 -0.007391827 0.004380646 0.003406062 9 1 0.015593398 -0.003554018 -0.005449841 10 1 0.004032450 0.005935533 -0.015482030 11 1 -0.000598994 -0.013489346 0.013916336 12 1 0.004518837 -0.006144112 0.014332763 13 1 0.013004204 0.008028744 0.001825896 14 1 -0.007822706 -0.006105736 -0.011641425 15 1 0.010820778 0.006755823 0.008328465 16 1 -0.013621810 -0.011730189 -0.004016113 ------------------------------------------------------------------- Cartesian Forces: Max 0.067109610 RMS 0.020904068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028583853 RMS 0.009743675 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00474 0.01035 0.01058 0.01853 0.02047 Eigenvalues --- 0.02081 0.02403 0.02410 0.02484 0.02593 Eigenvalues --- 0.02883 0.03075 0.03442 0.03711 0.06576 Eigenvalues --- 0.06778 0.10223 0.10385 0.10482 0.11023 Eigenvalues --- 0.11623 0.11892 0.13050 0.13429 0.15309 Eigenvalues --- 0.15748 0.17254 0.21484 0.36029 0.36029 Eigenvalues --- 0.36029 0.36029 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36365 0.36365 0.40689 0.42923 Eigenvalues --- 0.44104 0.456591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D10 D24 1 0.24002 0.23942 0.22879 0.22819 0.22736 D9 D26 D11 D30 D15 1 0.22590 0.22540 0.22467 0.22326 0.22230 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03983 -0.03983 0.00040 0.01853 2 R2 -0.65407 0.65407 -0.01829 0.01035 3 R3 0.00172 -0.00172 -0.00051 0.01058 4 R4 0.00143 -0.00143 0.00043 0.00474 5 R5 -0.03993 0.03993 -0.00392 0.02047 6 R6 0.00000 0.00000 0.00622 0.02081 7 R7 0.65353 -0.65353 -0.00169 0.02403 8 R8 -0.00172 0.00172 0.00333 0.02410 9 R9 -0.00143 0.00143 0.00212 0.02484 10 R10 -0.03906 0.03906 0.00172 0.02593 11 R11 -0.00143 0.00143 0.00505 0.02883 12 R12 -0.00172 0.00172 0.00204 0.03075 13 R13 0.04060 -0.04060 0.00122 0.03442 14 R14 0.00000 0.00000 0.00135 0.03711 15 R15 0.00143 -0.00143 0.01903 0.06576 16 R16 0.00172 -0.00172 -0.00611 0.06778 17 A1 0.08284 -0.08284 0.00243 0.10223 18 A2 -0.00051 0.00051 0.00298 0.10385 19 A3 -0.00506 0.00506 0.00543 0.10482 20 A4 -0.01791 0.01791 0.00235 0.11023 21 A5 -0.00459 0.00459 -0.00246 0.11623 22 A6 -0.01132 0.01132 0.00439 0.11892 23 A7 0.00056 -0.00056 -0.01454 0.13050 24 A8 0.00060 -0.00060 -0.00530 0.13429 25 A9 -0.00116 0.00116 -0.00298 0.15309 26 A10 -0.08397 0.08397 -0.00085 0.15748 27 A11 0.00077 -0.00077 0.00125 0.17254 28 A12 0.00860 -0.00860 0.02672 0.21484 29 A13 0.01828 -0.01828 -0.00041 0.36029 30 A14 0.00307 -0.00307 -0.00692 0.36029 31 A15 0.01089 -0.01089 -0.00044 0.36029 32 A16 -0.08345 0.08345 -0.00696 0.36029 33 A17 0.00305 -0.00305 -0.00013 0.36058 34 A18 0.01978 -0.01978 -0.00086 0.36058 35 A19 0.00655 -0.00655 0.00038 0.36058 36 A20 -0.00227 0.00227 -0.00111 0.36058 37 A21 0.01225 -0.01225 0.00002 0.36365 38 A22 -0.00035 0.00035 -0.00256 0.36365 39 A23 -0.00470 0.00470 -0.00929 0.40689 40 A24 0.00496 -0.00496 0.00090 0.42923 41 A25 0.08338 -0.08338 0.00161 0.44104 42 A26 -0.00707 0.00707 0.00325 0.45659 43 A27 -0.01925 0.01925 0.000001000.00000 44 A28 0.00460 -0.00460 0.000001000.00000 45 A29 0.00261 -0.00261 0.000001000.00000 46 A30 -0.01264 0.01264 0.000001000.00000 47 D1 0.07440 -0.07440 0.000001000.00000 48 D2 0.07458 -0.07458 0.000001000.00000 49 D3 0.05248 -0.05248 0.000001000.00000 50 D4 0.05266 -0.05266 0.000001000.00000 51 D5 -0.01533 0.01533 0.000001000.00000 52 D6 -0.01516 0.01516 0.000001000.00000 53 D7 -0.00171 0.00171 0.000001000.00000 54 D8 0.03776 -0.03776 0.000001000.00000 55 D9 0.08002 -0.08002 0.000001000.00000 56 D10 -0.08326 0.08326 0.000001000.00000 57 D11 -0.04380 0.04380 0.000001000.00000 58 D12 -0.00153 0.00153 0.000001000.00000 59 D13 -0.03627 0.03627 0.000001000.00000 60 D14 0.00319 -0.00319 0.000001000.00000 61 D15 0.04546 -0.04546 0.000001000.00000 62 D16 0.07433 -0.07433 0.000001000.00000 63 D17 0.05321 -0.05321 0.000001000.00000 64 D18 -0.01568 0.01568 0.000001000.00000 65 D19 0.07432 -0.07432 0.000001000.00000 66 D20 0.05319 -0.05319 0.000001000.00000 67 D21 -0.01569 0.01569 0.000001000.00000 68 D22 0.00189 -0.00189 0.000001000.00000 69 D23 0.03500 -0.03500 0.000001000.00000 70 D24 0.08062 -0.08062 0.000001000.00000 71 D25 -0.08027 0.08027 0.000001000.00000 72 D26 -0.04716 0.04716 0.000001000.00000 73 D27 -0.00155 0.00155 0.000001000.00000 74 D28 -0.03216 0.03216 0.000001000.00000 75 D29 0.00095 -0.00095 0.000001000.00000 76 D30 0.04657 -0.04657 0.000001000.00000 77 D31 -0.07515 0.07515 0.000001000.00000 78 D32 -0.07558 0.07558 0.000001000.00000 79 D33 0.01476 -0.01476 0.000001000.00000 80 D34 0.01433 -0.01433 0.000001000.00000 81 D35 -0.05276 0.05276 0.000001000.00000 82 D36 -0.05319 0.05319 0.000001000.00000 83 D37 -0.07519 0.07519 0.000001000.00000 84 D38 0.01363 -0.01363 0.000001000.00000 85 D39 -0.05141 0.05141 0.000001000.00000 86 D40 -0.07632 0.07632 0.000001000.00000 87 D41 0.01249 -0.01249 0.000001000.00000 88 D42 -0.05254 0.05254 0.000001000.00000 RFO step: Lambda0=1.853570700D-02 Lambda=-2.26846973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.04232301 RMS(Int)= 0.00119506 Iteration 2 RMS(Cart)= 0.00154162 RMS(Int)= 0.00012823 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66331 -0.00985 0.00000 0.01252 0.01266 2.67597 R2 7.09329 -0.02858 0.00000 -0.21032 -0.21042 6.88287 R3 2.03991 -0.00119 0.00000 0.00053 0.00053 2.04044 R4 2.04036 -0.00977 0.00000 0.00037 0.00037 2.04072 R5 2.64526 -0.00899 0.00000 -0.01279 -0.01264 2.63262 R6 2.03515 -0.00359 0.00000 -0.00003 -0.00003 2.03511 R7 7.08122 -0.02832 0.00000 0.20489 0.20478 7.28600 R8 2.03990 -0.00101 0.00000 -0.00055 -0.00055 2.03935 R9 2.04036 -0.00900 0.00000 -0.00053 -0.00053 2.03982 R10 2.64507 0.00026 0.00000 -0.01245 -0.01230 2.63277 R11 2.04036 -0.00981 0.00000 -0.00054 -0.00054 2.03982 R12 2.03991 -0.00125 0.00000 -0.00056 -0.00056 2.03935 R13 2.66330 -0.01446 0.00000 0.01273 0.01288 2.67617 R14 2.03515 -0.00365 0.00000 -0.00003 -0.00003 2.03512 R15 2.04036 -0.01068 0.00000 0.00036 0.00036 2.04071 R16 2.03990 -0.00213 0.00000 0.00053 0.00053 2.04043 A1 1.00232 -0.00739 0.00000 0.02608 0.02640 1.02872 A2 1.91976 0.01496 0.00000 0.00033 0.00036 1.92012 A3 2.28485 -0.01420 0.00000 -0.00204 -0.00226 2.28258 A4 2.27388 0.00484 0.00000 -0.00566 -0.00594 2.26793 A5 1.72914 -0.00421 0.00000 -0.00155 -0.00150 1.72765 A6 2.03958 -0.00011 0.00000 -0.00361 -0.00364 2.03594 A7 2.16249 0.02573 0.00000 0.00042 0.00060 2.16309 A8 2.05799 -0.01386 0.00000 0.00003 -0.00005 2.05794 A9 2.04973 -0.01144 0.00000 -0.00048 -0.00056 2.04918 A10 0.98753 -0.01082 0.00000 -0.02696 -0.02663 0.96090 A11 1.93833 0.01518 0.00000 0.00069 0.00071 1.93904 A12 2.27166 -0.01339 0.00000 0.00238 0.00213 2.27378 A13 2.27604 0.00455 0.00000 0.00584 0.00558 2.28162 A14 1.77020 -0.00389 0.00000 0.00083 0.00088 1.77108 A15 2.01958 0.00029 0.00000 0.00348 0.00345 2.02303 A16 1.01534 -0.00941 0.00000 -0.02675 -0.02643 0.98891 A17 1.74428 -0.00225 0.00000 0.00087 0.00091 1.74519 A18 2.22992 0.00517 0.00000 0.00636 0.00609 2.23601 A19 2.28218 -0.01386 0.00000 0.00167 0.00143 2.28361 A20 1.91452 0.01655 0.00000 -0.00021 -0.00018 1.91434 A21 2.04916 -0.00191 0.00000 0.00384 0.00381 2.05298 A22 2.14213 0.02756 0.00000 0.00016 0.00035 2.14247 A23 2.02497 -0.00941 0.00000 -0.00155 -0.00162 2.02334 A24 2.07864 -0.01630 0.00000 0.00137 0.00129 2.07993 A25 0.99393 -0.01118 0.00000 0.02617 0.02649 1.02042 A26 1.62060 -0.00042 0.00000 -0.00221 -0.00219 1.61841 A27 2.23956 0.00820 0.00000 -0.00598 -0.00629 2.23328 A28 2.26410 -0.01360 0.00000 0.00106 0.00085 2.26496 A29 1.91999 0.01774 0.00000 0.00133 0.00137 1.92137 A30 2.09484 -0.00423 0.00000 -0.00411 -0.00414 2.09070 D1 1.10749 -0.00143 0.00000 0.02335 0.02339 1.13088 D2 -1.85701 -0.00292 0.00000 0.02354 0.02351 -1.83350 D3 -2.98124 -0.00346 0.00000 0.01616 0.01633 -2.96491 D4 0.33745 -0.00495 0.00000 0.01635 0.01645 0.35390 D5 -0.15232 0.00018 0.00000 -0.00517 -0.00515 -0.15747 D6 -3.11682 -0.00130 0.00000 -0.00497 -0.00503 -3.12185 D7 -3.12878 0.00059 0.00000 -0.00048 -0.00049 -3.12927 D8 0.76384 0.01155 0.00000 0.01243 0.01231 0.77615 D9 -1.55193 0.01185 0.00000 0.02585 0.02582 -1.52611 D10 1.59318 -0.01184 0.00000 -0.02689 -0.02686 1.56632 D11 -0.79738 -0.00088 0.00000 -0.01397 -0.01406 -0.81144 D12 -3.11316 -0.00058 0.00000 -0.00055 -0.00055 -3.11371 D13 -0.80344 -0.01124 0.00000 -0.01185 -0.01172 -0.81516 D14 3.08919 -0.00028 0.00000 0.00107 0.00107 3.09026 D15 0.77342 0.00003 0.00000 0.01449 0.01458 0.78799 D16 -1.09422 0.00231 0.00000 0.02396 0.02392 -1.07029 D17 3.00173 0.00504 0.00000 0.01744 0.01728 3.01901 D18 0.22778 -0.00310 0.00000 -0.00484 -0.00484 0.22294 D19 1.87105 0.00353 0.00000 0.02382 0.02385 1.89491 D20 -0.31619 0.00626 0.00000 0.01730 0.01721 -0.29898 D21 -3.09014 -0.00187 0.00000 -0.00498 -0.00491 -3.09505 D22 3.13910 0.00148 0.00000 0.00068 0.00068 3.13977 D23 -0.83727 -0.01086 0.00000 0.01084 0.01097 -0.82630 D24 1.54739 -0.01142 0.00000 0.02520 0.02524 1.57263 D25 -1.56967 0.01160 0.00000 -0.02503 -0.02507 -1.59474 D26 0.73715 -0.00074 0.00000 -0.01488 -0.01478 0.72238 D27 3.12181 -0.00131 0.00000 -0.00051 -0.00051 3.12130 D28 0.85427 0.01203 0.00000 -0.00988 -0.01002 0.84425 D29 -3.12209 -0.00031 0.00000 0.00028 0.00027 -3.12182 D30 -0.73744 -0.00088 0.00000 0.01464 0.01454 -0.72289 D31 1.09211 0.00090 0.00000 -0.02411 -0.02406 1.06805 D32 -1.75575 -0.00296 0.00000 -0.02428 -0.02431 -1.78006 D33 -0.20869 0.00227 0.00000 0.00449 0.00450 -0.20419 D34 -3.05654 -0.00160 0.00000 0.00432 0.00424 -3.05229 D35 -3.04578 -0.00164 0.00000 -0.01717 -0.01701 -3.06279 D36 0.38956 -0.00551 0.00000 -0.01735 -0.01726 0.37229 D37 -1.08029 0.00170 0.00000 -0.02354 -0.02360 -1.10389 D38 0.00861 0.00259 0.00000 0.00481 0.00481 0.01343 D39 3.04937 0.00157 0.00000 -0.01588 -0.01605 3.03331 D40 1.75895 0.00709 0.00000 -0.02383 -0.02381 1.73514 D41 2.84786 0.00797 0.00000 0.00452 0.00460 2.85246 D42 -0.39457 0.00695 0.00000 -0.01617 -0.01627 -0.41084 Item Value Threshold Converged? Maximum Force 0.028584 0.000450 NO RMS Force 0.009744 0.000300 NO Maximum Displacement 0.114070 0.001800 NO RMS Displacement 0.043721 0.001200 NO Predicted change in Energy= 7.494090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766635 0.200849 -0.248537 2 6 0 -1.246692 -0.437095 0.903819 3 6 0 -0.460680 0.203183 1.859339 4 6 0 0.480551 -0.212091 -1.856458 5 6 0 1.292353 0.437213 -0.928881 6 6 0 1.822646 -0.212197 0.212430 7 1 0 -2.481569 -0.444131 -0.737151 8 1 0 -1.329081 -1.509011 0.967063 9 1 0 1.274627 1.513568 -0.959533 10 1 0 1.715277 -1.236676 0.536616 11 1 0 2.505859 0.445139 0.729137 12 1 0 -1.781530 1.242842 -0.531771 13 1 0 -0.279984 -0.439150 2.707502 14 1 0 -0.267364 1.253880 2.013709 15 1 0 0.259583 -1.260230 -1.989632 16 1 0 0.262208 0.453600 -2.677316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416064 0.000000 3 C 2.479651 1.393122 0.000000 4 C 2.793882 3.263913 3.855583 0.000000 5 C 3.142633 3.251146 3.301828 1.393204 0.000000 6 C 3.642257 3.154273 2.845774 2.466073 1.416169 7 H 1.079756 2.053717 3.353322 3.175035 3.880208 8 H 2.143072 1.076936 2.117046 3.595697 3.775487 9 H 3.387922 3.692454 3.560118 2.100698 1.076937 10 H 3.847942 3.089892 2.925334 2.881167 2.264608 11 H 4.389730 3.858820 3.183748 3.349496 2.054674 12 H 1.079904 2.273578 2.922832 2.998106 3.202419 13 H 3.370148 2.046412 1.079176 4.632462 4.057528 14 H 2.911090 2.247295 1.079428 4.205549 3.429067 15 H 3.044951 3.364294 4.180304 1.079424 2.252359 16 H 3.174752 3.986809 4.600709 1.079179 2.029407 6 7 8 9 10 6 C 0.000000 7 H 4.413816 0.000000 8 H 3.490642 2.316580 0.000000 9 H 2.156870 4.241585 4.430243 0.000000 10 H 1.079899 4.456919 3.086676 3.161721 0.000000 11 H 1.079748 5.274016 4.310693 2.347143 1.868311 12 H 3.957406 1.837964 3.166055 3.097800 4.417818 13 H 3.270771 4.088109 2.296592 4.435884 3.054482 14 H 3.124441 3.918313 3.139471 3.359367 3.509351 15 H 2.896656 3.122282 3.365678 3.128158 2.915738 16 H 3.350953 3.478286 4.434584 2.258163 3.911240 11 12 13 14 15 11 H 0.000000 12 H 4.539595 0.000000 13 H 3.529421 3.946724 0.000000 14 H 3.161480 2.961806 1.829714 0.000000 15 H 3.917365 3.543567 4.798789 4.756592 0.000000 16 H 4.078966 3.066452 5.485183 4.788174 1.846654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166382 -1.357570 0.253510 2 6 0 1.561061 -0.154046 -0.379733 3 6 0 1.581740 1.087046 0.252765 4 6 0 -1.566413 -1.079747 -0.256804 5 6 0 -1.583850 0.157514 0.383428 6 6 0 -1.203834 1.359521 -0.261788 7 1 0 1.401384 -2.201545 -0.377643 8 1 0 1.701905 -0.168806 -1.447318 9 1 0 -1.628280 0.130519 1.459109 10 1 0 -0.873355 1.524254 -1.276593 11 1 0 -1.396917 2.203667 0.383187 12 1 0 0.953989 -1.572349 1.290308 13 1 0 2.029597 1.838007 -0.379772 14 1 0 1.502430 1.338222 1.299563 15 1 0 -1.452454 -1.333303 -1.299819 16 1 0 -1.968816 -1.834970 0.400719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3463367 2.5986542 1.8422905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1811613809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 0.001730 -0.000042 0.055915 Ang= 6.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723444. 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(RHF) = -231.537120071 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008989200 -0.044484592 0.002693035 2 6 0.014744694 0.063754060 -0.019595510 3 6 0.002102093 -0.035716508 -0.006431376 4 6 -0.012961181 0.037420695 0.005960574 5 6 -0.017273991 -0.066842985 0.032903532 6 6 -0.016310972 0.051896361 -0.007312355 7 1 0.002703450 0.009497101 -0.013309856 8 1 -0.007724103 0.004317716 0.002762762 9 1 0.016090988 -0.003460237 -0.004342627 10 1 0.004029914 0.006113174 -0.015595692 11 1 -0.001169148 -0.013203132 0.013304224 12 1 0.004384554 -0.006223796 0.014516803 13 1 0.013202832 0.008294802 0.002482488 14 1 -0.007485034 -0.006004626 -0.011609309 15 1 0.010578951 0.006626689 0.008301611 16 1 -0.013902247 -0.011984723 -0.004728303 ------------------------------------------------------------------- Cartesian Forces: Max 0.066842985 RMS 0.020990410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031533381 RMS 0.009877145 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00474 0.01041 0.01059 0.02047 0.02081 Eigenvalues --- 0.02160 0.02311 0.02494 0.02508 0.02560 Eigenvalues --- 0.02888 0.03079 0.03441 0.03716 0.06578 Eigenvalues --- 0.06774 0.10056 0.10409 0.10626 0.11045 Eigenvalues --- 0.11606 0.11936 0.13040 0.13374 0.15310 Eigenvalues --- 0.15748 0.17261 0.21459 0.36029 0.36029 Eigenvalues --- 0.36029 0.36029 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36365 0.36365 0.40622 0.42987 Eigenvalues --- 0.44104 0.456591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D25 D12 D24 D26 1 0.24558 0.23422 0.23380 0.23263 0.23043 D30 D10 D22 D9 D11 1 0.22808 0.22276 0.22126 0.22050 0.21945 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03911 -0.03911 0.00746 0.02160 2 R2 -0.65443 0.65443 -0.01799 0.01041 3 R3 0.00172 -0.00172 -0.00096 0.01059 4 R4 0.00143 -0.00143 -0.00392 0.02047 5 R5 -0.04027 0.04027 0.00615 0.02081 6 R6 0.00000 0.00000 0.00047 0.00474 7 R7 0.65255 -0.65255 -0.00310 0.02311 8 R8 -0.00172 0.00172 0.00198 0.02494 9 R9 -0.00142 0.00142 0.00116 0.02508 10 R10 -0.03940 0.03940 0.00267 0.02560 11 R11 -0.00142 0.00142 0.00458 0.02888 12 R12 -0.00172 0.00172 -0.00230 0.03079 13 R13 0.03987 -0.03987 0.00150 0.03441 14 R14 0.00000 0.00000 0.00129 0.03716 15 R15 0.00143 -0.00143 0.01889 0.06578 16 R16 0.00172 -0.00172 -0.00657 0.06774 17 A1 0.08543 -0.08543 0.00391 0.10056 18 A2 0.00021 -0.00021 0.00180 0.10409 19 A3 -0.00724 0.00724 0.00525 0.10626 20 A4 -0.01837 0.01837 -0.00278 0.11045 21 A5 -0.00420 0.00420 -0.00179 0.11606 22 A6 -0.01206 0.01206 0.00276 0.11936 23 A7 -0.00304 0.00304 -0.01535 0.13040 24 A8 0.00250 -0.00250 -0.00449 0.13374 25 A9 0.00094 -0.00094 0.00336 0.15310 26 A10 -0.08130 0.08130 0.00119 0.15748 27 A11 0.00140 -0.00140 0.00131 0.17261 28 A12 0.00642 -0.00642 0.02644 0.21459 29 A13 0.01821 -0.01821 0.00058 0.36029 30 A14 0.00267 -0.00267 -0.00964 0.36029 31 A15 0.01036 -0.01036 -0.00127 0.36029 32 A16 -0.08117 0.08117 -0.00138 0.36029 33 A17 0.00306 -0.00306 -0.00035 0.36058 34 A18 0.02022 -0.02022 -0.00086 0.36058 35 A19 0.00439 -0.00439 0.00045 0.36058 36 A20 -0.00127 0.00127 -0.00113 0.36058 37 A21 0.01136 -0.01136 -0.00009 0.36365 38 A22 -0.00356 0.00356 -0.00253 0.36365 39 A23 -0.00217 0.00217 -0.01096 0.40622 40 A24 0.00672 -0.00672 0.00539 0.42987 41 A25 0.08600 -0.08600 0.00183 0.44104 42 A26 -0.00542 0.00542 0.00322 0.45659 43 A27 -0.01923 0.01923 0.000001000.00000 44 A28 0.00302 -0.00302 0.000001000.00000 45 A29 0.00365 -0.00365 0.000001000.00000 46 A30 -0.01387 0.01387 0.000001000.00000 47 D1 0.07768 -0.07768 0.000001000.00000 48 D2 0.07482 -0.07482 0.000001000.00000 49 D3 0.05781 -0.05781 0.000001000.00000 50 D4 0.05495 -0.05495 0.000001000.00000 51 D5 -0.01369 0.01369 0.000001000.00000 52 D6 -0.01655 0.01655 0.000001000.00000 53 D7 -0.00192 0.00192 0.000001000.00000 54 D8 0.03878 -0.03878 0.000001000.00000 55 D9 0.07992 -0.07992 0.000001000.00000 56 D10 -0.08370 0.08370 0.000001000.00000 57 D11 -0.04301 0.04301 0.000001000.00000 58 D12 -0.00187 0.00187 0.000001000.00000 59 D13 -0.03684 0.03684 0.000001000.00000 60 D14 0.00385 -0.00385 0.000001000.00000 61 D15 0.04499 -0.04499 0.000001000.00000 62 D16 0.07141 -0.07141 0.000001000.00000 63 D17 0.04781 -0.04781 0.000001000.00000 64 D18 -0.01828 0.01828 0.000001000.00000 65 D19 0.07440 -0.07440 0.000001000.00000 66 D20 0.05080 -0.05080 0.000001000.00000 67 D21 -0.01528 0.01528 0.000001000.00000 68 D22 0.00192 -0.00192 0.000001000.00000 69 D23 0.03508 -0.03508 0.000001000.00000 70 D24 0.08098 -0.08098 0.000001000.00000 71 D25 -0.08032 0.08032 0.000001000.00000 72 D26 -0.04717 0.04717 0.000001000.00000 73 D27 -0.00127 0.00127 0.000001000.00000 74 D28 -0.03247 0.03247 0.000001000.00000 75 D29 0.00069 -0.00069 0.000001000.00000 76 D30 0.04659 -0.04659 0.000001000.00000 77 D31 -0.07200 0.07200 0.000001000.00000 78 D32 -0.07693 0.07693 0.000001000.00000 79 D33 0.01704 -0.01704 0.000001000.00000 80 D34 0.01212 -0.01212 0.000001000.00000 81 D35 -0.04674 0.04674 0.000001000.00000 82 D36 -0.05166 0.05166 0.000001000.00000 83 D37 -0.07880 0.07880 0.000001000.00000 84 D38 0.01407 -0.01407 0.000001000.00000 85 D39 -0.05769 0.05769 0.000001000.00000 86 D40 -0.07521 0.07521 0.000001000.00000 87 D41 0.01765 -0.01765 0.000001000.00000 88 D42 -0.05411 0.05411 0.000001000.00000 RFO step: Lambda0=2.392152486D-02 Lambda=-2.25094008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.097 Iteration 1 RMS(Cart)= 0.03929866 RMS(Int)= 0.00424291 Iteration 2 RMS(Cart)= 0.00635543 RMS(Int)= 0.00013654 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00013648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67597 -0.01461 0.00000 0.00990 0.00997 2.68594 R2 6.88287 -0.02472 0.00000 -0.24120 -0.24128 6.64159 R3 2.04044 -0.00144 0.00000 0.00035 0.00035 2.04080 R4 2.04072 -0.00987 0.00000 -0.00081 -0.00081 2.03991 R5 2.63262 -0.00351 0.00000 -0.01351 -0.01334 2.61928 R6 2.03511 -0.00354 0.00000 -0.00045 -0.00045 2.03467 R7 7.28600 -0.03153 0.00000 0.16692 0.16681 7.45281 R8 2.03935 -0.00078 0.00000 -0.00064 -0.00064 2.03871 R9 2.03982 -0.00885 0.00000 -0.00157 -0.00157 2.03825 R10 2.63277 0.00558 0.00000 -0.01231 -0.01213 2.62064 R11 2.03982 -0.00962 0.00000 -0.00167 -0.00167 2.03815 R12 2.03935 -0.00098 0.00000 -0.00066 -0.00066 2.03869 R13 2.67617 -0.02009 0.00000 0.00955 0.00962 2.68579 R14 2.03512 -0.00360 0.00000 -0.00045 -0.00045 2.03466 R15 2.04071 -0.01088 0.00000 -0.00094 -0.00094 2.03978 R16 2.04043 -0.00241 0.00000 0.00023 0.00023 2.04066 A1 1.02872 -0.00719 0.00000 0.02355 0.02378 1.05250 A2 1.92012 0.01469 0.00000 0.00705 0.00714 1.92726 A3 2.28258 -0.01408 0.00000 -0.00841 -0.00863 2.27395 A4 2.26793 0.00539 0.00000 -0.00523 -0.00562 2.26232 A5 1.72765 -0.00472 0.00000 -0.00256 -0.00235 1.72530 A6 2.03594 0.00008 0.00000 -0.00398 -0.00405 2.03188 A7 2.16309 0.02540 0.00000 0.00252 0.00272 2.16581 A8 2.05794 -0.01396 0.00000 -0.00152 -0.00163 2.05631 A9 2.04918 -0.01100 0.00000 -0.00111 -0.00119 2.04798 A10 0.96090 -0.01090 0.00000 -0.02956 -0.02920 0.93170 A11 1.93904 0.01536 0.00000 0.00669 0.00666 1.94570 A12 2.27378 -0.01357 0.00000 -0.00298 -0.00327 2.27051 A13 2.28162 0.00403 0.00000 0.00622 0.00607 2.28769 A14 1.77108 -0.00337 0.00000 -0.00115 -0.00123 1.76985 A15 2.02303 0.00010 0.00000 0.00347 0.00346 2.02649 A16 0.98891 -0.00917 0.00000 -0.02867 -0.02833 0.96058 A17 1.74519 -0.00179 0.00000 -0.00039 -0.00050 1.74469 A18 2.23601 0.00457 0.00000 0.00732 0.00718 2.24318 A19 2.28361 -0.01389 0.00000 -0.00440 -0.00463 2.27898 A20 1.91434 0.01660 0.00000 0.00679 0.00678 1.92112 A21 2.05298 -0.00208 0.00000 0.00278 0.00278 2.05575 A22 2.14247 0.02705 0.00000 0.00273 0.00288 2.14535 A23 2.02334 -0.00886 0.00000 -0.00124 -0.00129 2.02206 A24 2.07993 -0.01636 0.00000 -0.00088 -0.00096 2.07897 A25 1.02042 -0.01118 0.00000 0.02241 0.02263 1.04305 A26 1.61841 -0.00107 0.00000 -0.00118 -0.00100 1.61741 A27 2.23328 0.00882 0.00000 -0.00406 -0.00444 2.22884 A28 2.26496 -0.01368 0.00000 -0.00487 -0.00512 2.25983 A29 1.92137 0.01747 0.00000 0.00822 0.00829 1.92965 A30 2.09070 -0.00387 0.00000 -0.00564 -0.00569 2.08501 D1 1.13088 -0.00276 0.00000 0.02027 0.02030 1.15118 D2 -1.83350 -0.00436 0.00000 0.02118 0.02115 -1.81235 D3 -2.96491 -0.00366 0.00000 0.01124 0.01143 -2.95348 D4 0.35390 -0.00526 0.00000 0.01215 0.01228 0.36618 D5 -0.15747 0.00008 0.00000 -0.00832 -0.00822 -0.16569 D6 -3.12185 -0.00152 0.00000 -0.00741 -0.00737 -3.12922 D7 -3.12927 0.00062 0.00000 0.00028 0.00026 -3.12901 D8 0.77615 0.01119 0.00000 0.01847 0.01840 0.79455 D9 -1.52611 0.01136 0.00000 0.03121 0.03118 -1.49493 D10 1.56632 -0.01128 0.00000 -0.03236 -0.03234 1.53398 D11 -0.81144 -0.00071 0.00000 -0.01418 -0.01420 -0.82564 D12 -3.11371 -0.00054 0.00000 -0.00144 -0.00142 -3.11513 D13 -0.81516 -0.01089 0.00000 -0.01620 -0.01616 -0.83132 D14 3.09026 -0.00032 0.00000 0.00199 0.00198 3.09224 D15 0.78799 -0.00015 0.00000 0.01473 0.01476 0.80275 D16 -1.07029 0.00080 0.00000 0.02717 0.02718 -1.04311 D17 3.01901 0.00454 0.00000 0.02269 0.02258 3.04158 D18 0.22294 -0.00332 0.00000 -0.00375 -0.00365 0.21929 D19 1.89491 0.00209 0.00000 0.02623 0.02629 1.92120 D20 -0.29898 0.00583 0.00000 0.02174 0.02168 -0.27729 D21 -3.09505 -0.00204 0.00000 -0.00469 -0.00454 -3.09959 D22 3.13977 0.00152 0.00000 0.00184 0.00185 -3.14156 D23 -0.82630 -0.01119 0.00000 0.00718 0.00741 -0.81888 D24 1.57263 -0.01203 0.00000 0.01951 0.01960 1.59223 D25 -1.59474 0.01213 0.00000 -0.01849 -0.01856 -1.61330 D26 0.72238 -0.00057 0.00000 -0.01315 -0.01300 0.70938 D27 3.12130 -0.00141 0.00000 -0.00082 -0.00081 3.12049 D28 0.84425 0.01241 0.00000 -0.00552 -0.00576 0.83849 D29 -3.12182 -0.00030 0.00000 -0.00018 -0.00019 -3.12201 D30 -0.72289 -0.00114 0.00000 0.01215 0.01199 -0.71090 D31 1.06805 0.00255 0.00000 -0.02570 -0.02566 1.04238 D32 -1.78006 -0.00126 0.00000 -0.02783 -0.02786 -1.80792 D33 -0.20419 0.00236 0.00000 0.00248 0.00240 -0.20179 D34 -3.05229 -0.00145 0.00000 0.00035 0.00020 -3.05209 D35 -3.06279 -0.00111 0.00000 -0.02056 -0.02046 -3.08324 D36 0.37229 -0.00491 0.00000 -0.02270 -0.02265 0.34964 D37 -1.10389 0.00327 0.00000 -0.01972 -0.01978 -1.12367 D38 0.01343 0.00265 0.00000 0.01103 0.01096 0.02439 D39 3.03331 0.00198 0.00000 -0.01174 -0.01194 3.02137 D40 1.73514 0.00871 0.00000 -0.01755 -0.01754 1.71761 D41 2.85246 0.00809 0.00000 0.01320 0.01320 2.86567 D42 -0.41084 0.00742 0.00000 -0.00957 -0.00970 -0.42053 Item Value Threshold Converged? Maximum Force 0.031533 0.000450 NO RMS Force 0.009877 0.000300 NO Maximum Displacement 0.136448 0.001800 NO RMS Displacement 0.043923 0.001200 NO Predicted change in Energy=-9.385826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.701908 0.197307 -0.245493 2 6 0 -1.216184 -0.436109 0.930542 3 6 0 -0.466043 0.204093 1.904506 4 6 0 0.483233 -0.212199 -1.900699 5 6 0 1.261579 0.436517 -0.953856 6 6 0 1.759207 -0.208873 0.210541 7 1 0 -2.409364 -0.441673 -0.752926 8 1 0 -1.298560 -1.507737 0.994645 9 1 0 1.245430 1.512485 -0.990048 10 1 0 1.648185 -1.234860 0.526985 11 1 0 2.435752 0.441491 0.744801 12 1 0 -1.711579 1.240374 -0.523318 13 1 0 -0.290104 -0.438116 2.753334 14 1 0 -0.278154 1.255130 2.057454 15 1 0 0.268212 -1.260772 -2.033037 16 1 0 0.269869 0.452637 -2.723098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421338 0.000000 3 C 2.479900 1.386064 0.000000 4 C 2.771685 3.309694 3.943857 0.000000 5 C 3.056347 3.232915 3.347975 1.386783 0.000000 6 C 3.514579 3.069688 2.826977 2.466872 1.421261 7 H 1.079943 2.063438 3.354915 3.120442 3.779869 8 H 2.146580 1.076700 2.109809 3.638161 3.759134 9 H 3.312229 3.680384 3.608252 2.093983 1.076698 10 H 3.724372 3.000912 2.904843 2.880381 2.266242 11 H 4.261518 3.760494 3.133957 3.352359 2.064980 12 H 1.079476 2.273702 2.918830 2.970580 3.109858 13 H 3.374895 2.044553 1.078840 4.723252 4.112902 14 H 2.906824 2.238329 1.078598 4.289491 3.479783 15 H 3.033592 3.415597 4.264881 1.078542 2.243256 16 H 3.176732 4.043181 4.692341 1.078829 2.028291 6 7 8 9 10 6 C 0.000000 7 H 4.284793 0.000000 8 H 3.413474 2.329030 0.000000 9 H 2.160661 4.151203 4.419574 0.000000 10 H 1.079403 4.327935 2.996077 3.164096 0.000000 11 H 1.079870 5.147651 4.219834 2.360846 1.864901 12 H 3.832130 1.835458 3.166529 3.005958 4.303247 13 H 3.273839 4.096967 2.292174 4.491728 3.057515 14 H 3.115321 3.914004 3.131170 3.416842 3.500452 15 H 2.891920 3.078802 3.417985 3.119894 2.908386 16 H 3.355885 3.443785 4.486051 2.253544 3.912856 11 12 13 14 15 11 H 0.000000 12 H 4.409840 0.000000 13 H 3.498314 3.946437 0.000000 14 H 3.122555 2.952169 1.830703 0.000000 15 H 3.913095 3.529101 4.888541 4.833259 0.000000 16 H 4.088703 3.063609 5.576587 4.878319 1.847149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971070 -1.424878 0.254736 2 6 0 1.534053 -0.283286 -0.377735 3 6 0 1.726470 0.937167 0.250471 4 6 0 -1.708831 -0.933229 -0.253841 5 6 0 -1.555727 0.289905 0.381508 6 6 0 -1.008947 1.432257 -0.263509 7 1 0 1.094414 -2.299316 -0.366892 8 1 0 1.673282 -0.317571 -1.444845 9 1 0 -1.608147 0.270310 1.456751 10 1 0 -0.665621 1.547622 -1.280332 11 1 0 -1.092050 2.302127 0.370951 12 1 0 0.736955 -1.603078 1.293343 13 1 0 2.256702 1.629284 -0.384921 14 1 0 1.677188 1.195360 1.296550 15 1 0 -1.626143 -1.197528 -1.296223 16 1 0 -2.195114 -1.634818 0.405838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4301324 2.6022504 1.8580228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8139224493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998637 0.002008 0.000124 0.052148 Ang= 5.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723486. 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(RHF) = -231.538010741 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005781568 -0.044597333 0.004313245 2 6 0.009638459 0.060778278 -0.026607863 3 6 0.005473232 -0.032898702 -0.007028588 4 6 -0.016796033 0.034475176 0.007200757 5 6 -0.011644430 -0.064112992 0.039971449 6 6 -0.012578431 0.052090684 -0.010427164 7 1 0.002896072 0.009135754 -0.011758973 8 1 -0.007842034 0.003942597 0.002141890 9 1 0.016131557 -0.003130362 -0.003303411 10 1 0.004094466 0.005867672 -0.015180362 11 1 -0.001621136 -0.012626204 0.011934717 12 1 0.003970297 -0.005902819 0.014226148 13 1 0.012712992 0.008378465 0.002846249 14 1 -0.006910258 -0.005526606 -0.011168228 15 1 0.010089993 0.006059457 0.007896869 16 1 -0.013396314 -0.011933066 -0.005056734 ------------------------------------------------------------------- Cartesian Forces: Max 0.064112992 RMS 0.020649475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034219791 RMS 0.009835739 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00475 0.01055 0.01093 0.02047 0.02078 Eigenvalues --- 0.02222 0.02230 0.02405 0.02613 0.02634 Eigenvalues --- 0.02877 0.03049 0.03458 0.03750 0.06574 Eigenvalues --- 0.06757 0.09845 0.10398 0.10775 0.11097 Eigenvalues --- 0.11572 0.11975 0.13078 0.13373 0.15325 Eigenvalues --- 0.15749 0.17294 0.21405 0.36029 0.36029 Eigenvalues --- 0.36029 0.36032 0.36058 0.36058 0.36058 Eigenvalues --- 0.36060 0.36365 0.36366 0.40485 0.43041 Eigenvalues --- 0.44107 0.456601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D25 D24 D26 D30 1 0.25110 0.23935 0.23771 0.23529 0.23281 D12 D22 D23 D28 D10 1 0.22821 0.22596 0.22191 0.22105 0.21716 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03814 -0.03814 0.01479 0.02230 2 R2 -0.65324 0.65324 0.00115 0.01055 3 R3 0.00172 -0.00172 -0.01702 0.01093 4 R4 0.00146 -0.00146 -0.00394 0.02047 5 R5 -0.04035 0.04035 0.00585 0.02078 6 R6 0.00001 -0.00001 -0.00306 0.02222 7 R7 0.65202 -0.65202 0.00056 0.00475 8 R8 -0.00171 0.00171 0.00195 0.02405 9 R9 -0.00139 0.00139 -0.00032 0.02613 10 R10 -0.03942 0.03942 0.00319 0.02634 11 R11 -0.00139 0.00139 0.00394 0.02877 12 R12 -0.00171 0.00171 -0.00254 0.03049 13 R13 0.03896 -0.03896 0.00163 0.03458 14 R14 0.00002 -0.00002 0.00124 0.03750 15 R15 0.00146 -0.00146 0.01740 0.06574 16 R16 0.00172 -0.00172 -0.00816 0.06757 17 A1 0.08802 -0.08802 0.00403 0.09845 18 A2 0.00080 -0.00080 0.00197 0.10398 19 A3 -0.00925 0.00925 0.00492 0.10775 20 A4 -0.01953 0.01953 -0.00326 0.11097 21 A5 -0.00299 0.00299 -0.00118 0.11572 22 A6 -0.01292 0.01292 0.00079 0.11975 23 A7 -0.00646 0.00646 -0.01562 0.13078 24 A8 0.00425 -0.00425 -0.00292 0.13373 25 A9 0.00303 -0.00303 0.00358 0.15325 26 A10 -0.07844 0.07844 0.00142 0.15749 27 A11 0.00181 -0.00181 0.00156 0.17294 28 A12 0.00426 -0.00426 0.02515 0.21405 29 A13 0.01872 -0.01872 0.00048 0.36029 30 A14 0.00171 -0.00171 -0.00009 0.36029 31 A15 0.00994 -0.00994 0.00017 0.36029 32 A16 -0.07872 0.07872 -0.00935 0.36032 33 A17 0.00242 -0.00242 -0.00066 0.36058 34 A18 0.02123 -0.02123 0.00008 0.36058 35 A19 0.00240 -0.00240 -0.00068 0.36058 36 A20 -0.00049 0.00049 -0.00069 0.36060 37 A21 0.01061 -0.01061 -0.00011 0.36365 38 A22 -0.00675 0.00675 -0.00234 0.36366 39 A23 0.00055 -0.00055 -0.01225 0.40485 40 A24 0.00823 -0.00823 0.00976 0.43041 41 A25 0.08862 -0.08862 0.00215 0.44107 42 A26 -0.00304 0.00304 0.00315 0.45660 43 A27 -0.01986 0.01986 0.000001000.00000 44 A28 0.00135 -0.00135 0.000001000.00000 45 A29 0.00441 -0.00441 0.000001000.00000 46 A30 -0.01509 0.01509 0.000001000.00000 47 D1 0.08134 -0.08134 0.000001000.00000 48 D2 0.07545 -0.07545 0.000001000.00000 49 D3 0.06349 -0.06349 0.000001000.00000 50 D4 0.05761 -0.05761 0.000001000.00000 51 D5 -0.01165 0.01165 0.000001000.00000 52 D6 -0.01754 0.01754 0.000001000.00000 53 D7 -0.00222 0.00222 0.000001000.00000 54 D8 0.03985 -0.03985 0.000001000.00000 55 D9 0.07983 -0.07983 0.000001000.00000 56 D10 -0.08416 0.08416 0.000001000.00000 57 D11 -0.04210 0.04210 0.000001000.00000 58 D12 -0.00211 0.00211 0.000001000.00000 59 D13 -0.03765 0.03765 0.000001000.00000 60 D14 0.00442 -0.00442 0.000001000.00000 61 D15 0.04440 -0.04440 0.000001000.00000 62 D16 0.06889 -0.06889 0.000001000.00000 63 D17 0.04253 -0.04253 0.000001000.00000 64 D18 -0.02057 0.02057 0.000001000.00000 65 D19 0.07487 -0.07487 0.000001000.00000 66 D20 0.04851 -0.04851 0.000001000.00000 67 D21 -0.01459 0.01459 0.000001000.00000 68 D22 0.00198 -0.00198 0.000001000.00000 69 D23 0.03570 -0.03570 0.000001000.00000 70 D24 0.08178 -0.08178 0.000001000.00000 71 D25 -0.08077 0.08077 0.000001000.00000 72 D26 -0.04705 0.04705 0.000001000.00000 73 D27 -0.00097 0.00097 0.000001000.00000 74 D28 -0.03332 0.03332 0.000001000.00000 75 D29 0.00040 -0.00040 0.000001000.00000 76 D30 0.04648 -0.04648 0.000001000.00000 77 D31 -0.06920 0.06920 0.000001000.00000 78 D32 -0.07851 0.07851 0.000001000.00000 79 D33 0.01906 -0.01906 0.000001000.00000 80 D34 0.00975 -0.00975 0.000001000.00000 81 D35 -0.04094 0.04094 0.000001000.00000 82 D36 -0.05025 0.05025 0.000001000.00000 83 D37 -0.08289 0.08289 0.000001000.00000 84 D38 0.01405 -0.01405 0.000001000.00000 85 D39 -0.06436 0.06436 0.000001000.00000 86 D40 -0.07461 0.07461 0.000001000.00000 87 D41 0.02233 -0.02233 0.000001000.00000 88 D42 -0.05608 0.05608 0.000001000.00000 RFO step: Lambda0=2.967387258D-02 Lambda=-2.12352474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.03737295 RMS(Int)= 0.00569863 Iteration 2 RMS(Cart)= 0.00862712 RMS(Int)= 0.00015188 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00015169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68594 -0.01845 0.00000 0.00736 0.00737 2.69331 R2 6.64159 -0.01981 0.00000 -0.25548 -0.25550 6.38609 R3 2.04080 -0.00178 0.00000 0.00015 0.00015 2.04094 R4 2.03991 -0.00940 0.00000 -0.00139 -0.00139 2.03852 R5 2.61928 0.00203 0.00000 -0.01287 -0.01268 2.60660 R6 2.03467 -0.00320 0.00000 -0.00060 -0.00060 2.03407 R7 7.45281 -0.03422 0.00000 0.14319 0.14307 7.59588 R8 2.03871 -0.00067 0.00000 -0.00069 -0.00069 2.03803 R9 2.03825 -0.00817 0.00000 -0.00203 -0.00203 2.03623 R10 2.62064 0.01084 0.00000 -0.01114 -0.01095 2.60969 R11 2.03815 -0.00887 0.00000 -0.00216 -0.00216 2.03599 R12 2.03869 -0.00085 0.00000 -0.00072 -0.00072 2.03797 R13 2.68579 -0.02521 0.00000 0.00640 0.00641 2.69220 R14 2.03466 -0.00326 0.00000 -0.00061 -0.00061 2.03405 R15 2.03978 -0.01045 0.00000 -0.00160 -0.00160 2.03818 R16 2.04066 -0.00272 0.00000 -0.00003 -0.00003 2.04062 A1 1.05250 -0.00664 0.00000 0.02237 0.02253 1.07503 A2 1.92726 0.01381 0.00000 0.01076 0.01087 1.93813 A3 2.27395 -0.01347 0.00000 -0.01234 -0.01256 2.26139 A4 2.26232 0.00594 0.00000 -0.00466 -0.00511 2.25721 A5 1.72530 -0.00517 0.00000 -0.00282 -0.00250 1.72280 A6 2.03188 0.00030 0.00000 -0.00424 -0.00433 2.02756 A7 2.16581 0.02388 0.00000 0.00303 0.00326 2.16907 A8 2.05631 -0.01337 0.00000 -0.00218 -0.00232 2.05399 A9 2.04798 -0.01008 0.00000 -0.00095 -0.00103 2.04695 A10 0.93170 -0.01074 0.00000 -0.03038 -0.03003 0.90167 A11 1.94570 0.01502 0.00000 0.00981 0.00978 1.95547 A12 2.27051 -0.01333 0.00000 -0.00623 -0.00653 2.26398 A13 2.28769 0.00360 0.00000 0.00678 0.00672 2.29441 A14 1.76985 -0.00289 0.00000 -0.00262 -0.00277 1.76708 A15 2.02649 -0.00004 0.00000 0.00341 0.00341 2.02990 A16 0.96058 -0.00838 0.00000 -0.02863 -0.02831 0.93228 A17 1.74469 -0.00144 0.00000 -0.00137 -0.00156 1.74314 A18 2.24318 0.00395 0.00000 0.00816 0.00812 2.25130 A19 2.27898 -0.01339 0.00000 -0.00801 -0.00822 2.27076 A20 1.92112 0.01590 0.00000 0.01052 0.01050 1.93162 A21 2.05575 -0.00208 0.00000 0.00207 0.00207 2.05783 A22 2.14535 0.02526 0.00000 0.00341 0.00354 2.14889 A23 2.02206 -0.00791 0.00000 -0.00032 -0.00034 2.02171 A24 2.07897 -0.01562 0.00000 -0.00199 -0.00208 2.07688 A25 1.04305 -0.01102 0.00000 0.02007 0.02023 1.06328 A26 1.61741 -0.00164 0.00000 -0.00006 0.00023 1.61764 A27 2.22884 0.00944 0.00000 -0.00251 -0.00293 2.22591 A28 2.25983 -0.01327 0.00000 -0.00858 -0.00885 2.25098 A29 1.92965 0.01666 0.00000 0.01207 0.01213 1.94179 A30 2.08501 -0.00347 0.00000 -0.00649 -0.00655 2.07846 D1 1.15118 -0.00403 0.00000 0.01864 0.01868 1.16986 D2 -1.81235 -0.00565 0.00000 0.01944 0.01944 -1.79291 D3 -2.95348 -0.00358 0.00000 0.00986 0.01005 -2.94343 D4 0.36618 -0.00520 0.00000 0.01066 0.01081 0.37699 D5 -0.16569 -0.00017 0.00000 -0.00990 -0.00975 -0.17545 D6 -3.12922 -0.00179 0.00000 -0.00910 -0.00899 -3.13821 D7 -3.12901 0.00066 0.00000 0.00088 0.00084 -3.12817 D8 0.79455 0.01049 0.00000 0.02217 0.02213 0.81669 D9 -1.49493 0.01035 0.00000 0.03359 0.03358 -1.46135 D10 1.53398 -0.01025 0.00000 -0.03459 -0.03459 1.49940 D11 -0.82564 -0.00042 0.00000 -0.01330 -0.01329 -0.83893 D12 -3.11513 -0.00056 0.00000 -0.00187 -0.00184 -3.11697 D13 -0.83132 -0.01015 0.00000 -0.01872 -0.01874 -0.85006 D14 3.09224 -0.00032 0.00000 0.00257 0.00255 3.09479 D15 0.80275 -0.00046 0.00000 0.01399 0.01400 0.81675 D16 -1.04311 -0.00050 0.00000 0.02866 0.02875 -1.01436 D17 3.04158 0.00395 0.00000 0.02481 0.02475 3.06633 D18 0.21929 -0.00339 0.00000 -0.00324 -0.00308 0.21621 D19 1.92120 0.00079 0.00000 0.02775 0.02787 1.94907 D20 -0.27729 0.00524 0.00000 0.02390 0.02387 -0.25342 D21 -3.09959 -0.00211 0.00000 -0.00415 -0.00396 -3.10355 D22 -3.14156 0.00154 0.00000 0.00288 0.00291 -3.13865 D23 -0.81888 -0.01110 0.00000 0.00548 0.00579 -0.81309 D24 1.59223 -0.01213 0.00000 0.01654 0.01669 1.60892 D25 -1.61330 0.01215 0.00000 -0.01477 -0.01488 -1.62818 D26 0.70938 -0.00049 0.00000 -0.01217 -0.01200 0.69737 D27 3.12049 -0.00152 0.00000 -0.00111 -0.00111 3.11938 D28 0.83849 0.01235 0.00000 -0.00318 -0.00349 0.83501 D29 -3.12201 -0.00029 0.00000 -0.00058 -0.00061 -3.12262 D30 -0.71090 -0.00132 0.00000 0.01048 0.01029 -0.70061 D31 1.04238 0.00405 0.00000 -0.02576 -0.02577 1.01661 D32 -1.80792 0.00040 0.00000 -0.02963 -0.02970 -1.83762 D33 -0.20179 0.00225 0.00000 0.00097 0.00083 -0.20096 D34 -3.05209 -0.00140 0.00000 -0.00291 -0.00310 -3.05519 D35 -3.08324 -0.00040 0.00000 -0.02133 -0.02127 -3.10451 D36 0.34964 -0.00405 0.00000 -0.02520 -0.02520 0.32444 D37 -1.12367 0.00493 0.00000 -0.01724 -0.01732 -1.14099 D38 0.02439 0.00279 0.00000 0.01471 0.01459 0.03899 D39 3.02137 0.00232 0.00000 -0.01034 -0.01056 3.01082 D40 1.71761 0.01020 0.00000 -0.01294 -0.01297 1.70464 D41 2.86567 0.00807 0.00000 0.01901 0.01895 2.88462 D42 -0.42053 0.00760 0.00000 -0.00604 -0.00620 -0.42673 Item Value Threshold Converged? Maximum Force 0.034220 0.000450 NO RMS Force 0.009836 0.000300 NO Maximum Displacement 0.147485 0.001800 NO RMS Displacement 0.044147 0.001200 NO Predicted change in Energy=-7.469530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632755 0.192657 -0.244753 2 6 0 -1.182619 -0.435084 0.953006 3 6 0 -0.468565 0.204955 1.944518 4 6 0 0.480987 -0.211712 -1.938994 5 6 0 1.227132 0.435918 -0.974126 6 6 0 1.692178 -0.204626 0.210386 7 1 0 -2.331319 -0.438179 -0.774377 8 1 0 -1.265403 -1.506323 1.017762 9 1 0 1.215145 1.511435 -1.015380 10 1 0 1.578984 -1.233223 0.514461 11 1 0 2.361491 0.436115 0.764959 12 1 0 -1.637190 1.237459 -0.513170 13 1 0 -0.294049 -0.434944 2.794920 14 1 0 -0.287955 1.256760 2.093339 15 1 0 0.274350 -1.261192 -2.068152 16 1 0 0.269158 0.449678 -2.764064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.479596 1.379355 0.000000 4 C 2.738954 3.343822 4.019568 0.000000 5 C 2.961438 3.206148 3.383374 1.380988 0.000000 6 C 3.379373 2.978096 2.800675 2.467158 1.424652 7 H 1.080021 2.074457 3.357955 3.052324 3.669675 8 H 2.148354 1.076383 2.102926 3.669919 3.735325 9 H 3.231652 3.662342 3.647296 2.088369 1.076374 10 H 3.595108 2.907885 2.881992 2.875504 2.264006 11 H 4.127080 3.654459 3.074738 3.356686 2.076340 12 H 1.078740 2.270178 2.910666 2.935939 3.009865 13 H 3.380182 2.045044 1.078476 4.802131 4.156694 14 H 2.899566 2.227807 1.077526 4.359747 3.518326 15 H 3.012558 3.454360 4.336246 1.077399 2.232682 16 H 3.167058 4.087428 4.772302 1.078447 2.030217 6 7 8 9 10 6 C 0.000000 7 H 4.148835 0.000000 8 H 3.330700 2.342834 0.000000 9 H 2.162158 4.054193 4.403822 0.000000 10 H 1.078557 4.193288 2.901454 3.163216 0.000000 11 H 1.079852 5.015616 4.122055 2.374874 1.860579 12 H 3.699707 1.832432 3.163909 2.909139 4.183786 13 H 3.267715 4.109788 2.291216 4.537009 3.057122 14 H 3.098724 3.907934 3.122003 3.462413 3.489747 15 H 2.884147 3.023361 3.457426 3.111411 2.893569 16 H 3.361614 3.392584 4.525818 2.253910 3.911077 11 12 13 14 15 11 H 0.000000 12 H 4.273782 0.000000 13 H 3.454183 3.942642 0.000000 14 H 3.075324 2.935081 1.831425 0.000000 15 H 3.906856 3.509303 4.965404 4.896353 0.000000 16 H 4.102687 3.053078 5.657037 4.955413 1.846997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788689 -1.454287 0.255910 2 6 0 1.497156 -0.390707 -0.375106 3 6 0 1.841110 0.790873 0.247938 4 6 0 -1.820218 -0.791392 -0.250100 5 6 0 -1.517058 0.400033 0.378969 6 6 0 -0.827706 1.467269 -0.265572 7 1 0 0.804521 -2.345995 -0.353231 8 1 0 1.633515 -0.444062 -1.441482 9 1 0 -1.577946 0.391839 1.453589 10 1 0 -0.483123 1.534301 -1.285403 11 1 0 -0.806374 2.350811 0.354894 12 1 0 0.542612 -1.593554 1.296933 13 1 0 2.437428 1.425310 -0.388463 14 1 0 1.817535 1.050167 1.293535 15 1 0 -1.765391 -1.059631 -1.292132 16 1 0 -2.374610 -1.439926 0.409522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679653 2.6043127 1.8815768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7841435968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998938 0.002387 0.000116 0.046010 Ang= 5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723474. 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(RHF) = -231.538637341 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482978 -0.043798178 0.005012796 2 6 0.004863039 0.056449205 -0.032754563 3 6 0.008479211 -0.029746930 -0.007590891 4 6 -0.020507238 0.031141306 0.008520561 5 6 -0.005855298 -0.060062079 0.046417935 6 6 -0.007613689 0.051371799 -0.013096290 7 1 0.002773839 0.008708239 -0.009773327 8 1 -0.007770134 0.003438639 0.001602549 9 1 0.015811052 -0.002723332 -0.002416378 10 1 0.004118093 0.005431449 -0.014422698 11 1 -0.001833814 -0.011894716 0.010190757 12 1 0.003449076 -0.005398486 0.013613925 13 1 0.011846602 0.008335639 0.003034460 14 1 -0.006200695 -0.004871709 -0.010514261 15 1 0.009466246 0.005290684 0.007305269 16 1 -0.012509270 -0.011671531 -0.005129844 ------------------------------------------------------------------- Cartesian Forces: Max 0.060062079 RMS 0.020155244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036432993 RMS 0.009751546 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00477 0.01049 0.01270 0.02047 0.02074 Eigenvalues --- 0.02140 0.02323 0.02372 0.02685 0.02734 Eigenvalues --- 0.02853 0.02999 0.03490 0.03802 0.06566 Eigenvalues --- 0.06748 0.09637 0.10372 0.10894 0.11166 Eigenvalues --- 0.11526 0.11993 0.13156 0.13424 0.15350 Eigenvalues --- 0.15751 0.17343 0.21334 0.36029 0.36029 Eigenvalues --- 0.36029 0.36035 0.36058 0.36058 0.36058 Eigenvalues --- 0.36061 0.36365 0.36366 0.40304 0.43096 Eigenvalues --- 0.44118 0.456601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D25 D24 D26 D30 1 0.25666 0.24441 0.24254 0.24023 0.23743 D22 D23 D28 D12 D29 1 0.23030 0.22612 0.22519 0.22264 0.22101 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03704 0.03704 -0.02274 0.02372 2 R2 -0.64964 -0.64964 0.00052 0.01049 3 R3 0.00173 0.00173 -0.01520 0.01270 4 R4 0.00155 0.00155 -0.00417 0.02047 5 R5 -0.04022 -0.04022 0.00543 0.02074 6 R6 0.00004 0.00004 -0.00336 0.02140 7 R7 0.65262 0.65262 0.00204 0.02323 8 R8 -0.00170 -0.00170 0.00061 0.00477 9 R9 -0.00131 -0.00131 0.00313 0.02685 10 R10 -0.03923 -0.03923 0.00189 0.02734 11 R11 -0.00130 -0.00130 0.00297 0.02853 12 R12 -0.00170 -0.00170 -0.00253 0.02999 13 R13 0.03803 0.03803 0.00152 0.03490 14 R14 0.00005 0.00005 -0.00126 0.03802 15 R15 0.00156 0.00156 0.01430 0.06566 16 R16 0.00175 0.00175 -0.01083 0.06748 17 A1 0.09081 0.09081 0.00396 0.09637 18 A2 0.00095 0.00095 0.00220 0.10372 19 A3 -0.01096 -0.01096 0.00426 0.10894 20 A4 -0.02131 -0.02131 -0.00380 0.11166 21 A5 -0.00113 -0.00113 -0.00077 0.11526 22 A6 -0.01382 -0.01382 -0.00118 0.11993 23 A7 -0.00961 -0.00961 -0.01536 0.13156 24 A8 0.00580 0.00580 -0.00092 0.13424 25 A9 0.00505 0.00505 0.00363 0.15350 26 A10 -0.07540 -0.07540 0.00150 0.15751 27 A11 0.00200 0.00200 0.00198 0.17343 28 A12 0.00231 0.00231 0.02333 0.21334 29 A13 0.01965 0.01965 0.00063 0.36029 30 A14 0.00042 0.00042 -0.00005 0.36029 31 A15 0.00955 0.00955 0.00014 0.36029 32 A16 -0.07617 -0.07617 -0.00855 0.36035 33 A17 0.00136 0.00136 -0.00092 0.36058 34 A18 0.02263 0.02263 0.00010 0.36058 35 A19 0.00079 0.00079 -0.00083 0.36058 36 A20 0.00000 0.00000 -0.00013 0.36061 37 A21 0.00997 0.00997 -0.00012 0.36365 38 A22 -0.00982 -0.00982 -0.00207 0.36366 39 A23 0.00331 0.00331 -0.01315 0.40304 40 A24 0.00951 0.00951 0.01379 0.43096 41 A25 0.09152 0.09152 0.00268 0.44118 42 A26 -0.00014 -0.00014 0.00310 0.45660 43 A27 -0.02114 -0.02114 0.000001000.00000 44 A28 -0.00025 -0.00025 0.000001000.00000 45 A29 0.00465 0.00465 0.000001000.00000 46 A30 -0.01625 -0.01625 0.000001000.00000 47 D1 0.08547 0.08547 0.000001000.00000 48 D2 0.07657 0.07657 0.000001000.00000 49 D3 0.06957 0.06957 0.000001000.00000 50 D4 0.06067 0.06067 0.000001000.00000 51 D5 -0.00925 -0.00925 0.000001000.00000 52 D6 -0.01815 -0.01815 0.000001000.00000 53 D7 -0.00265 -0.00265 0.000001000.00000 54 D8 0.04071 0.04071 0.000001000.00000 55 D9 0.07962 0.07962 0.000001000.00000 56 D10 -0.08453 -0.08453 0.000001000.00000 57 D11 -0.04117 -0.04117 0.000001000.00000 58 D12 -0.00226 -0.00226 0.000001000.00000 59 D13 -0.03845 -0.03845 0.000001000.00000 60 D14 0.00490 0.00490 0.000001000.00000 61 D15 0.04381 0.04381 0.000001000.00000 62 D16 0.06677 0.06677 0.000001000.00000 63 D17 0.03724 0.03724 0.000001000.00000 64 D18 -0.02267 -0.02267 0.000001000.00000 65 D19 0.07572 0.07572 0.000001000.00000 66 D20 0.04618 0.04618 0.000001000.00000 67 D21 -0.01372 -0.01372 0.000001000.00000 68 D22 0.00203 0.00203 0.000001000.00000 69 D23 0.03688 0.03688 0.000001000.00000 70 D24 0.08315 0.08315 0.000001000.00000 71 D25 -0.08177 -0.08177 0.000001000.00000 72 D26 -0.04691 -0.04691 0.000001000.00000 73 D27 -0.00064 -0.00064 0.000001000.00000 74 D28 -0.03475 -0.03475 0.000001000.00000 75 D29 0.00011 0.00011 0.000001000.00000 76 D30 0.04638 0.04638 0.000001000.00000 77 D31 -0.06680 -0.06680 0.000001000.00000 78 D32 -0.08033 -0.08033 0.000001000.00000 79 D33 0.02096 0.02096 0.000001000.00000 80 D34 0.00743 0.00743 0.000001000.00000 81 D35 -0.03527 -0.03527 0.000001000.00000 82 D36 -0.04880 -0.04880 0.000001000.00000 83 D37 -0.08755 -0.08755 0.000001000.00000 84 D38 0.01350 0.01350 0.000001000.00000 85 D39 -0.07142 -0.07142 0.000001000.00000 86 D40 -0.07471 -0.07471 0.000001000.00000 87 D41 0.02634 0.02634 0.000001000.00000 88 D42 -0.05858 -0.05858 0.000001000.00000 RFO step: Lambda0=3.750199789D-02 Lambda=-1.88972041D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.03656085 RMS(Int)= 0.00605429 Iteration 2 RMS(Cart)= 0.00917201 RMS(Int)= 0.00017338 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00017315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69331 -0.02146 0.00000 0.00545 0.00543 2.69874 R2 6.38609 -0.01345 0.00000 -0.25906 -0.25901 6.12708 R3 2.04094 -0.00209 0.00000 -0.00002 -0.00002 2.04092 R4 2.03852 -0.00863 0.00000 -0.00154 -0.00154 2.03698 R5 2.60660 0.00723 0.00000 -0.01177 -0.01156 2.59504 R6 2.03407 -0.00273 0.00000 -0.00058 -0.00058 2.03348 R7 7.59588 -0.03643 0.00000 0.13602 0.13586 7.73174 R8 2.03803 -0.00064 0.00000 -0.00073 -0.00073 2.03729 R9 2.03623 -0.00725 0.00000 -0.00208 -0.00208 2.03415 R10 2.60969 0.01572 0.00000 -0.00973 -0.00952 2.60017 R11 2.03599 -0.00784 0.00000 -0.00222 -0.00222 2.03377 R12 2.03797 -0.00078 0.00000 -0.00077 -0.00077 2.03720 R13 2.69220 -0.02988 0.00000 0.00375 0.00373 2.69593 R14 2.03405 -0.00280 0.00000 -0.00061 -0.00061 2.03345 R15 2.03818 -0.00968 0.00000 -0.00178 -0.00178 2.03640 R16 2.04062 -0.00296 0.00000 -0.00022 -0.00022 2.04041 A1 1.07503 -0.00589 0.00000 0.02302 0.02318 1.09821 A2 1.93813 0.01260 0.00000 0.01227 0.01236 1.95049 A3 2.26139 -0.01259 0.00000 -0.01463 -0.01487 2.24653 A4 2.25721 0.00656 0.00000 -0.00392 -0.00443 2.25277 A5 1.72280 -0.00561 0.00000 -0.00260 -0.00220 1.72060 A6 2.02756 0.00049 0.00000 -0.00464 -0.00474 2.02282 A7 2.16907 0.02179 0.00000 0.00249 0.00279 2.17186 A8 2.05399 -0.01238 0.00000 -0.00211 -0.00229 2.05170 A9 2.04695 -0.00900 0.00000 -0.00035 -0.00045 2.04650 A10 0.90167 -0.01031 0.00000 -0.03031 -0.02998 0.87169 A11 1.95547 0.01436 0.00000 0.01090 0.01088 1.96636 A12 2.26398 -0.01283 0.00000 -0.00788 -0.00820 2.25578 A13 2.29441 0.00321 0.00000 0.00756 0.00756 2.30197 A14 1.76708 -0.00249 0.00000 -0.00378 -0.00397 1.76312 A15 2.02990 -0.00014 0.00000 0.00341 0.00341 2.03331 A16 0.93228 -0.00711 0.00000 -0.02745 -0.02715 0.90513 A17 1.74314 -0.00123 0.00000 -0.00220 -0.00243 1.74071 A18 2.25130 0.00328 0.00000 0.00898 0.00900 2.26030 A19 2.27076 -0.01255 0.00000 -0.00981 -0.01000 2.26076 A20 1.93162 0.01471 0.00000 0.01193 0.01193 1.94355 A21 2.05783 -0.00193 0.00000 0.00170 0.00171 2.05954 A22 2.14889 0.02279 0.00000 0.00279 0.00293 2.15182 A23 2.02171 -0.00685 0.00000 0.00086 0.00084 2.02256 A24 2.07688 -0.01437 0.00000 -0.00208 -0.00221 2.07468 A25 1.06328 -0.01075 0.00000 0.01964 0.01982 1.08310 A26 1.61764 -0.00222 0.00000 0.00106 0.00142 1.61906 A27 2.22591 0.01013 0.00000 -0.00119 -0.00167 2.22424 A28 2.25098 -0.01259 0.00000 -0.01069 -0.01099 2.23999 A29 1.94179 0.01557 0.00000 0.01377 0.01379 1.95558 A30 2.07846 -0.00306 0.00000 -0.00709 -0.00716 2.07130 D1 1.16986 -0.00520 0.00000 0.01892 0.01898 1.18883 D2 -1.79291 -0.00683 0.00000 0.01871 0.01874 -1.77417 D3 -2.94343 -0.00322 0.00000 0.01186 0.01208 -2.93134 D4 0.37699 -0.00485 0.00000 0.01165 0.01185 0.38884 D5 -0.17545 -0.00046 0.00000 -0.01045 -0.01027 -0.18572 D6 -3.13821 -0.00209 0.00000 -0.01066 -0.01051 3.13446 D7 -3.12817 0.00070 0.00000 0.00134 0.00128 -3.12689 D8 0.81669 0.00960 0.00000 0.02459 0.02456 0.84125 D9 -1.46135 0.00909 0.00000 0.03463 0.03463 -1.42672 D10 1.49940 -0.00897 0.00000 -0.03528 -0.03531 1.46409 D11 -0.83893 -0.00007 0.00000 -0.01203 -0.01202 -0.85096 D12 -3.11697 -0.00058 0.00000 -0.00199 -0.00195 -3.11892 D13 -0.85006 -0.00920 0.00000 -0.02023 -0.02027 -0.87034 D14 3.09479 -0.00030 0.00000 0.00303 0.00301 3.09780 D15 0.81675 -0.00080 0.00000 0.01307 0.01308 0.82983 D16 -1.01436 -0.00165 0.00000 0.02926 0.02943 -0.98493 D17 3.06633 0.00327 0.00000 0.02472 0.02471 3.09104 D18 0.21621 -0.00338 0.00000 -0.00353 -0.00333 0.21288 D19 1.94907 -0.00036 0.00000 0.02931 0.02949 1.97855 D20 -0.25342 0.00456 0.00000 0.02476 0.02477 -0.22866 D21 -3.10355 -0.00209 0.00000 -0.00349 -0.00327 -3.10681 D22 -3.13865 0.00158 0.00000 0.00400 0.00405 -3.13460 D23 -0.81309 -0.01076 0.00000 0.00546 0.00582 -0.80727 D24 1.60892 -0.01201 0.00000 0.01598 0.01618 1.62510 D25 -1.62818 0.01193 0.00000 -0.01345 -0.01360 -1.64178 D26 0.69737 -0.00041 0.00000 -0.01199 -0.01183 0.68554 D27 3.11938 -0.00166 0.00000 -0.00148 -0.00147 3.11791 D28 0.83501 0.01207 0.00000 -0.00239 -0.00274 0.83227 D29 -3.12262 -0.00027 0.00000 -0.00093 -0.00097 -3.12360 D30 -0.70061 -0.00152 0.00000 0.00959 0.00939 -0.69123 D31 1.01661 0.00541 0.00000 -0.02507 -0.02515 0.99146 D32 -1.83762 0.00197 0.00000 -0.03088 -0.03100 -1.86862 D33 -0.20096 0.00201 0.00000 0.00003 -0.00014 -0.20110 D34 -3.05519 -0.00143 0.00000 -0.00577 -0.00599 -3.06118 D35 -3.10451 0.00038 0.00000 -0.02032 -0.02031 -3.12482 D36 0.32444 -0.00306 0.00000 -0.02613 -0.02616 0.29828 D37 -1.14099 0.00660 0.00000 -0.01644 -0.01656 -1.15756 D38 0.03899 0.00296 0.00000 0.01691 0.01678 0.05576 D39 3.01082 0.00256 0.00000 -0.01155 -0.01179 2.99903 D40 1.70464 0.01157 0.00000 -0.00998 -0.01004 1.69460 D41 2.88462 0.00793 0.00000 0.02338 0.02330 2.90792 D42 -0.42673 0.00753 0.00000 -0.00509 -0.00527 -0.43200 Item Value Threshold Converged? Maximum Force 0.036433 0.000450 NO RMS Force 0.009752 0.000300 NO Maximum Displacement 0.150082 0.001800 NO RMS Displacement 0.043788 0.001200 NO Predicted change in Energy= 1.283859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562305 0.187353 -0.243176 2 6 0 -1.149169 -0.434549 0.974225 3 6 0 -0.472343 0.206102 1.982816 4 6 0 0.477997 -0.211126 -1.974813 5 6 0 1.192495 0.435925 -0.992952 6 6 0 1.624924 -0.199895 0.208712 7 1 0 -2.251899 -0.433460 -0.795874 8 1 0 -1.232554 -1.505405 1.039413 9 1 0 1.186525 1.510985 -1.038783 10 1 0 1.511524 -1.232002 0.497064 11 1 0 2.287484 0.429077 0.784246 12 1 0 -1.562450 1.234451 -0.499125 13 1 0 -0.298609 -0.429889 2.835813 14 1 0 -0.300361 1.259033 2.125811 15 1 0 0.281531 -1.261914 -2.099349 16 1 0 0.266780 0.445009 -2.803694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428114 0.000000 3 C 2.478590 1.373238 0.000000 4 C 2.705584 3.375561 4.091461 0.000000 5 C 2.865811 3.179764 3.417557 1.375949 0.000000 6 C 3.242313 2.887329 2.776835 2.466444 1.426624 7 H 1.080011 2.085489 3.361097 2.981889 3.557881 8 H 2.149232 1.076074 2.096946 3.699554 3.712160 9 H 3.152945 3.645926 3.685733 2.084187 1.076054 10 H 3.465681 2.818315 2.865542 2.867149 2.259183 11 H 3.991854 3.548595 3.017107 3.361028 2.087457 12 H 1.077926 2.264315 2.899287 2.903579 2.910538 13 H 3.384980 2.046701 1.078088 4.877817 4.199103 14 H 2.890173 2.216945 1.076424 4.425192 3.554266 15 H 2.990900 3.489741 4.403120 1.076227 2.221853 16 H 3.157244 4.129311 4.849129 1.078040 2.033671 6 7 8 9 10 6 C 0.000000 7 H 4.011670 0.000000 8 H 3.249554 2.357203 0.000000 9 H 2.162301 3.957605 4.389698 0.000000 10 H 1.077614 4.058658 2.810490 3.160448 0.000000 11 H 1.079736 4.883313 4.024673 2.388738 1.855740 12 H 3.566193 1.829024 3.159548 2.815060 4.065108 13 H 3.264129 4.123652 2.292605 4.580951 3.064263 14 H 3.083904 3.899907 3.113095 3.505562 3.484393 15 H 2.873975 2.967095 3.493361 3.103674 2.873176 16 H 3.366756 3.338681 4.563068 2.257686 3.905990 11 12 13 14 15 11 H 0.000000 12 H 4.137349 0.000000 13 H 3.410957 3.935624 0.000000 14 H 3.030770 2.912690 1.832093 0.000000 15 H 3.898515 3.491822 5.038319 4.954367 0.000000 16 H 4.117865 3.046364 5.734906 5.028350 1.846594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634174 -1.450170 0.257265 2 6 0 1.460878 -0.470724 -0.372618 3 6 0 1.931555 0.661716 0.245302 4 6 0 -1.906531 -0.667924 -0.245818 5 6 0 -1.478759 0.482225 0.376598 6 6 0 -0.675230 1.469070 -0.268177 7 1 0 0.554813 -2.348758 -0.336591 8 1 0 1.593360 -0.541979 -1.438125 9 1 0 -1.547274 0.488555 1.450450 10 1 0 -0.339386 1.493197 -1.291836 11 1 0 -0.562385 2.357331 0.335221 12 1 0 0.385912 -1.552300 1.301229 13 1 0 2.578789 1.243605 -0.390911 14 1 0 1.928141 0.918566 1.290627 15 1 0 -1.874508 -0.935491 -1.287762 16 1 0 -2.513984 -1.267874 0.412385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7586011 2.5922119 1.9053031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8639343131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 0.002783 -0.000030 0.037694 Ang= 4.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723686. 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(RHF) = -231.537181998 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004643280 -0.042400242 0.004939215 2 6 0.000745484 0.051521948 -0.038187739 3 6 0.010873716 -0.026574943 -0.007955731 4 6 -0.023824578 0.027700029 0.009641519 5 6 -0.000158299 -0.055481162 0.052495595 6 6 -0.000757328 0.050111067 -0.015427501 7 1 0.002295004 0.008261155 -0.007621486 8 1 -0.007550274 0.002933573 0.001146192 9 1 0.015223975 -0.002344957 -0.001681327 10 1 0.003968031 0.004979079 -0.013441625 11 1 -0.001803408 -0.011082530 0.008342082 12 1 0.002981267 -0.004865412 0.012788871 13 1 0.010808385 0.008223222 0.003166189 14 1 -0.005400149 -0.004186500 -0.009790524 15 1 0.008761199 0.004492816 0.006667816 16 1 -0.011519746 -0.011287143 -0.005081547 ------------------------------------------------------------------- Cartesian Forces: Max 0.055481162 RMS 0.019723271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038100204 RMS 0.009731838 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00478 0.00952 0.01048 0.02036 0.02049 Eigenvalues --- 0.02073 0.02223 0.02497 0.02708 0.02818 Eigenvalues --- 0.02951 0.03144 0.03531 0.03892 0.06541 Eigenvalues --- 0.06808 0.09474 0.10338 0.10967 0.11247 Eigenvalues --- 0.11480 0.11984 0.13273 0.13517 0.15385 Eigenvalues --- 0.15757 0.17406 0.21252 0.36029 0.36029 Eigenvalues --- 0.36029 0.36036 0.36058 0.36058 0.36059 Eigenvalues --- 0.36061 0.36365 0.36367 0.40137 0.43423 Eigenvalues --- 0.44149 0.456621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D25 D30 D26 1 0.26082 0.24942 0.24618 0.24292 0.24202 D22 D23 D28 D29 D12 1 0.23478 0.23062 0.22828 0.22412 0.21721 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03591 0.00038 -0.00038 0.00478 2 R2 -0.64345 -0.00519 -0.03579 0.00952 3 R3 0.00177 -0.00006 0.00871 0.01048 4 R4 0.00169 0.00007 0.00522 0.02036 5 R5 -0.03994 0.00016 0.00765 0.02049 6 R6 0.00009 0.00006 0.01220 0.02073 7 R7 0.65427 0.03693 0.00257 0.02223 8 R8 -0.00168 -0.00006 0.00247 0.02497 9 R9 -0.00118 0.00005 0.00743 0.02708 10 R10 -0.03889 0.00028 0.00316 0.02818 11 R11 -0.00116 0.00006 -0.00395 0.02951 12 R12 -0.00168 -0.00005 0.00362 0.03144 13 R13 0.03719 -0.00021 0.00234 0.03531 14 R14 0.00009 0.00006 -0.00522 0.03892 15 R15 0.00172 0.00005 0.02012 0.06541 16 R16 0.00180 -0.00007 0.02411 0.06808 17 A1 0.09396 -0.00707 0.00910 0.09474 18 A2 0.00051 -0.00666 0.00482 0.10338 19 A3 -0.01243 0.00256 0.00663 0.10967 20 A4 -0.02371 -0.00951 -0.00805 0.11247 21 A5 0.00127 0.01578 -0.00115 0.11480 22 A6 -0.01472 0.00230 -0.00605 0.11984 23 A7 -0.01244 0.00161 -0.03006 0.13273 24 A8 0.00710 -0.00271 -0.00227 0.13517 25 A9 0.00698 0.00147 0.00749 0.15385 26 A10 -0.07225 0.00892 0.00306 0.15757 27 A11 0.00209 0.00612 0.00571 0.17406 28 A12 0.00060 -0.00180 0.04250 0.21252 29 A13 0.02086 0.00784 -0.00138 0.36029 30 A14 -0.00100 -0.01408 -0.00002 0.36029 31 A15 0.00913 -0.00273 -0.00135 0.36029 32 A16 -0.07362 -0.01247 -0.01526 0.36036 33 A17 0.00008 0.01404 -0.00050 0.36058 34 A18 0.02432 -0.00662 -0.00027 0.36058 35 A19 -0.00043 0.00178 -0.00258 0.36059 36 A20 0.00029 -0.00608 -0.00075 0.36061 37 A21 0.00936 0.00354 -0.00022 0.36365 38 A22 -0.01272 -0.00062 -0.00348 0.36367 39 A23 0.00605 -0.00238 -0.02730 0.40137 40 A24 0.01056 0.00373 0.03751 0.43423 41 A25 0.09492 0.01636 -0.01003 0.44149 42 A26 0.00317 -0.01497 0.00653 0.45662 43 A27 -0.02312 0.00977 0.000001000.00000 44 A28 -0.00177 -0.00319 0.000001000.00000 45 A29 0.00423 0.00574 0.000001000.00000 46 A30 -0.01734 -0.00387 0.000001000.00000 47 D1 0.09013 0.08471 0.000001000.00000 48 D2 0.07823 0.08211 0.000001000.00000 49 D3 0.07600 0.07529 0.000001000.00000 50 D4 0.06410 0.07270 0.000001000.00000 51 D5 -0.00651 0.07005 0.000001000.00000 52 D6 -0.01842 0.06745 0.000001000.00000 53 D7 -0.00322 0.19190 0.000001000.00000 54 D8 0.04120 0.19255 0.000001000.00000 55 D9 0.07922 0.20681 0.000001000.00000 56 D10 -0.08477 0.20231 0.000001000.00000 57 D11 -0.04035 0.20295 0.000001000.00000 58 D12 -0.00234 0.21721 0.000001000.00000 59 D13 -0.03911 0.18794 0.000001000.00000 60 D14 0.00531 0.18858 0.000001000.00000 61 D15 0.04332 0.20284 0.000001000.00000 62 D16 0.06500 0.07296 0.000001000.00000 63 D17 0.03183 0.06811 0.000001000.00000 64 D18 -0.02466 0.06087 0.000001000.00000 65 D19 0.07690 0.07515 0.000001000.00000 66 D20 0.04373 0.07030 0.000001000.00000 67 D21 -0.01277 0.06307 0.000001000.00000 68 D22 0.00202 0.23478 0.000001000.00000 69 D23 0.03856 0.23062 0.000001000.00000 70 D24 0.08514 0.24942 0.000001000.00000 71 D25 -0.08339 0.24618 0.000001000.00000 72 D26 -0.04685 0.24202 0.000001000.00000 73 D27 -0.00028 0.26082 0.000001000.00000 74 D28 -0.03672 0.22828 0.000001000.00000 75 D29 -0.00018 0.22412 0.000001000.00000 76 D30 0.04639 0.24292 0.000001000.00000 77 D31 -0.06483 0.07316 0.000001000.00000 78 D32 -0.08243 0.06962 0.000001000.00000 79 D33 0.02289 0.06566 0.000001000.00000 80 D34 0.00529 0.06213 0.000001000.00000 81 D35 -0.02964 0.06964 0.000001000.00000 82 D36 -0.04725 0.06611 0.000001000.00000 83 D37 -0.09290 0.07339 0.000001000.00000 84 D38 0.01244 0.07015 0.000001000.00000 85 D39 -0.07891 0.06197 0.000001000.00000 86 D40 -0.07564 0.07607 0.000001000.00000 87 D41 0.02971 0.07283 0.000001000.00000 88 D42 -0.06165 0.06465 0.000001000.00000 RFO step: Lambda0=4.808031028D-03 Lambda=-5.36142258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.214 Iteration 1 RMS(Cart)= 0.15130570 RMS(Int)= 0.17283446 Iteration 2 RMS(Cart)= 0.12966547 RMS(Int)= 0.07813862 Iteration 3 RMS(Cart)= 0.08932931 RMS(Int)= 0.01569992 Iteration 4 RMS(Cart)= 0.00942568 RMS(Int)= 0.01251649 Iteration 5 RMS(Cart)= 0.00015856 RMS(Int)= 0.01251599 Iteration 6 RMS(Cart)= 0.00000432 RMS(Int)= 0.01251599 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01251599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69874 -0.02379 0.00000 -0.01215 0.01298 2.71172 R2 6.12708 -0.00524 0.00000 -0.02421 -0.04392 6.08317 R3 2.04092 -0.00231 0.00000 -0.00125 -0.00125 2.03967 R4 2.03698 -0.00776 0.00000 -0.00393 -0.00393 2.03306 R5 2.59504 0.01191 0.00000 0.00440 0.02253 2.61758 R6 2.03348 -0.00226 0.00000 -0.00109 -0.00109 2.03239 R7 7.73174 -0.03810 0.00000 -0.02307 -0.03876 7.69298 R8 2.03729 -0.00060 0.00000 -0.00040 -0.00040 2.03689 R9 2.03415 -0.00626 0.00000 -0.00317 -0.00317 2.03098 R10 2.60017 0.02013 0.00000 0.00804 0.03343 2.63359 R11 2.03377 -0.00676 0.00000 -0.00341 -0.00341 2.03036 R12 2.03720 -0.00071 0.00000 -0.00045 -0.00045 2.03675 R13 2.69593 -0.03430 0.00000 -0.01743 0.00410 2.70003 R14 2.03345 -0.00236 0.00000 -0.00115 -0.00115 2.03230 R15 2.03640 -0.00878 0.00000 -0.00445 -0.00445 2.03194 R16 2.04041 -0.00312 0.00000 -0.00166 -0.00166 2.03874 A1 1.09821 -0.00502 0.00000 -0.03368 -0.00011 1.09810 A2 1.95049 0.01121 0.00000 0.00104 -0.01538 1.93512 A3 2.24653 -0.01158 0.00000 -0.01017 -0.00612 2.24041 A4 2.25277 0.00731 0.00000 -0.01886 -0.02410 2.22867 A5 1.72060 -0.00610 0.00000 0.03803 0.02576 1.74636 A6 2.02282 0.00065 0.00000 0.00685 0.01386 2.03667 A7 2.17186 0.01954 0.00000 0.01712 0.04040 2.21226 A8 2.05170 -0.01120 0.00000 -0.01544 -0.02515 2.02656 A9 2.04650 -0.00794 0.00000 -0.00084 -0.01267 2.03383 A10 0.87169 -0.00961 0.00000 0.01886 0.04440 0.91609 A11 1.96636 0.01347 0.00000 0.03286 0.02078 1.98714 A12 2.25578 -0.01217 0.00000 -0.01978 -0.01673 2.23905 A13 2.30197 0.00283 0.00000 0.02261 0.00937 2.31134 A14 1.76312 -0.00218 0.00000 -0.04373 -0.04594 1.71718 A15 2.03331 -0.00019 0.00000 -0.00728 -0.00157 2.03174 A16 0.90513 -0.00545 0.00000 -0.03411 0.00291 0.90803 A17 1.74071 -0.00115 0.00000 0.03334 0.02208 1.76279 A18 2.26030 0.00256 0.00000 -0.01559 -0.02175 2.23855 A19 2.26076 -0.01150 0.00000 -0.01151 -0.00467 2.25609 A20 1.94355 0.01322 0.00000 0.00256 -0.01501 1.92855 A21 2.05954 -0.00169 0.00000 0.00671 0.01370 2.07324 A22 2.15182 0.02010 0.00000 0.01196 0.03881 2.19063 A23 2.02256 -0.00584 0.00000 -0.00829 -0.02039 2.00217 A24 2.07468 -0.01286 0.00000 -0.00048 -0.01242 2.06225 A25 1.08310 -0.01036 0.00000 0.02348 0.04564 1.12874 A26 1.61906 -0.00293 0.00000 -0.03950 -0.04400 1.57506 A27 2.22424 0.01090 0.00000 0.03705 0.02619 2.25043 A28 2.23999 -0.01177 0.00000 -0.02539 -0.02393 2.21606 A29 1.95558 0.01431 0.00000 0.03540 0.02722 1.98280 A30 2.07130 -0.00265 0.00000 -0.01297 -0.00837 2.06293 D1 1.18883 -0.00630 0.00000 0.21309 0.22164 1.41048 D2 -1.77417 -0.00797 0.00000 0.20772 0.20490 -1.56927 D3 -2.93134 -0.00261 0.00000 0.18677 0.19984 -2.73150 D4 0.38884 -0.00429 0.00000 0.18141 0.18310 0.57194 D5 -0.18572 -0.00072 0.00000 0.18193 0.18062 -0.00510 D6 3.13446 -0.00239 0.00000 0.17656 0.16388 -2.98484 D7 -3.12689 0.00072 0.00000 0.51698 0.51028 -2.61660 D8 0.84125 0.00858 0.00000 0.53086 0.52924 1.37049 D9 -1.42672 0.00776 0.00000 0.56454 0.56916 -0.85755 D10 1.46409 -0.00762 0.00000 0.53318 0.52085 1.98494 D11 -0.85096 0.00024 0.00000 0.54706 0.53981 -0.31115 D12 -3.11892 -0.00058 0.00000 0.58074 0.57973 -2.53919 D13 -0.87034 -0.00815 0.00000 0.49243 0.48983 -0.38051 D14 3.09780 -0.00029 0.00000 0.50631 0.50879 -2.67660 D15 0.82983 -0.00111 0.00000 0.53998 0.54871 1.37854 D16 -0.98493 -0.00277 0.00000 0.19764 0.17147 -0.81347 D17 3.09104 0.00247 0.00000 0.19415 0.17613 -3.01602 D18 0.21288 -0.00337 0.00000 0.16682 0.16358 0.37646 D19 1.97855 -0.00142 0.00000 0.20162 0.18714 2.16569 D20 -0.22866 0.00382 0.00000 0.19813 0.19180 -0.03686 D21 -3.10681 -0.00202 0.00000 0.17080 0.17925 -2.92756 D22 -3.13460 0.00163 0.00000 0.63350 0.62712 -2.50747 D23 -0.80727 -0.01030 0.00000 0.60439 0.59966 -0.20761 D24 1.62510 -0.01186 0.00000 0.64613 0.62966 2.25476 D25 -1.64178 0.01166 0.00000 0.68445 0.69414 -0.94764 D26 0.68554 -0.00027 0.00000 0.65534 0.66669 1.35223 D27 3.11791 -0.00183 0.00000 0.69709 0.69668 -2.46859 D28 0.83227 0.01169 0.00000 0.62872 0.62979 1.46205 D29 -3.12360 -0.00025 0.00000 0.59961 0.60233 -2.52127 D30 -0.69123 -0.00181 0.00000 0.64136 0.63233 -0.05890 D31 0.99146 0.00668 0.00000 0.20003 0.21464 1.20610 D32 -1.86862 0.00345 0.00000 0.18748 0.19189 -1.67672 D33 -0.20110 0.00173 0.00000 0.16918 0.16786 -0.03324 D34 -3.06118 -0.00150 0.00000 0.15663 0.14511 -2.91607 D35 -3.12482 0.00124 0.00000 0.18049 0.19710 -2.92773 D36 0.29828 -0.00199 0.00000 0.16794 0.17435 0.47263 D37 -1.15756 0.00827 0.00000 0.21450 0.19846 -0.95910 D38 0.05576 0.00310 0.00000 0.20007 0.19797 0.25373 D39 2.99903 0.00269 0.00000 0.18195 0.16949 -3.11467 D40 1.69460 0.01287 0.00000 0.22631 0.22109 1.91569 D41 2.90792 0.00769 0.00000 0.21188 0.22060 3.12852 D42 -0.43200 0.00728 0.00000 0.19376 0.19213 -0.23988 Item Value Threshold Converged? Maximum Force 0.038100 0.000450 NO RMS Force 0.009732 0.000300 NO Maximum Displacement 0.867852 0.001800 NO RMS Displacement 0.322830 0.001200 NO Predicted change in Energy= 7.632496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539008 -0.142478 -0.284641 2 6 0 -1.080421 -0.431824 1.043949 3 6 0 -0.569075 0.472936 1.959703 4 6 0 0.404173 0.111983 -1.976681 5 6 0 1.243620 0.433951 -0.911839 6 6 0 1.637260 -0.456994 0.133493 7 1 0 -2.237699 -0.892707 -0.622248 8 1 0 -0.997459 -1.473141 1.299810 9 1 0 1.402552 1.487714 -0.767244 10 1 0 1.534564 -1.527286 0.143834 11 1 0 2.272162 0.001391 0.875594 12 1 0 -1.569038 0.807559 -0.788604 13 1 0 -0.173960 0.014323 2.851540 14 1 0 -0.705540 1.538544 1.990373 15 1 0 -0.059485 -0.826914 -2.217245 16 1 0 0.436924 0.882636 -2.729461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434983 0.000000 3 C 2.521227 1.385161 0.000000 4 C 2.589150 3.409392 4.070948 0.000000 5 C 2.910097 3.158456 3.396047 1.393637 0.000000 6 C 3.219073 2.866244 3.011267 2.509397 1.428795 7 H 1.079348 2.080365 3.363891 3.134227 3.736773 8 H 2.138791 1.075494 2.099092 3.900331 3.681145 9 H 3.397529 3.623562 3.514730 2.086177 1.075445 10 H 3.398253 2.974624 3.423969 2.908878 2.246229 11 H 3.986459 3.384647 3.077381 3.411318 2.107112 12 H 1.075849 2.265628 2.943652 2.406016 2.840038 13 H 3.423971 2.070774 1.077875 4.863691 4.043345 14 H 2.948931 2.217793 1.074748 4.359364 3.666358 15 H 2.528319 3.440029 4.404111 1.074420 2.234267 16 H 3.306403 4.274197 4.813330 1.077801 2.038584 6 7 8 9 10 6 C 0.000000 7 H 3.971939 0.000000 8 H 3.055257 2.359960 0.000000 9 H 2.155993 4.351880 4.335830 0.000000 10 H 1.075257 3.901223 2.783945 3.152414 0.000000 11 H 1.078856 4.835472 3.611734 2.379978 1.848344 12 H 3.567871 1.834582 3.144801 3.048510 3.994156 13 H 3.300066 4.141127 2.301861 4.213296 3.553489 14 H 3.594285 3.883849 3.103601 3.471467 4.222213 15 H 2.922628 2.700549 3.696902 3.097993 2.933634 16 H 3.381112 3.840026 4.882844 2.269108 3.907475 11 12 13 14 15 11 H 0.000000 12 H 4.263130 0.000000 13 H 3.144526 3.978205 0.000000 14 H 3.531612 3.000446 1.829600 0.000000 15 H 3.960849 2.644101 5.139394 4.869993 0.000000 16 H 4.140183 2.792211 5.681084 4.900231 1.852389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618466 -1.453575 -0.065375 2 6 0 1.488780 -0.352482 -0.364246 3 6 0 1.941935 0.610230 0.522607 4 6 0 -1.869068 -0.748896 0.073554 5 6 0 -1.449806 0.548215 0.363287 6 6 0 -0.759074 1.417556 -0.535930 7 1 0 0.745682 -2.250024 -0.782647 8 1 0 1.694885 -0.181187 -1.405815 9 1 0 -1.453926 0.799079 1.409056 10 1 0 -0.655591 1.298035 -1.599502 11 1 0 -0.502633 2.371813 -0.102844 12 1 0 0.179238 -1.720080 0.879878 13 1 0 2.487915 1.412536 0.053539 14 1 0 2.003814 0.552280 1.594006 15 1 0 -1.782547 -1.302726 -0.843051 16 1 0 -2.544229 -1.106020 0.833999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6397252 2.5397341 1.9144628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8900006549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002293 -0.002860 -0.007716 Ang= -0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723351. 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(RHF) = -231.511304508 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009816786 -0.004096626 0.011870732 2 6 0.010534509 0.047071942 -0.024145290 3 6 -0.001929483 -0.044286850 -0.013518914 4 6 -0.006665365 0.001654579 0.018206439 5 6 0.003439876 -0.066201530 0.049194414 6 6 0.003782055 0.067439023 -0.030385266 7 1 0.007628931 0.001916140 -0.016135050 8 1 -0.003983464 0.000126256 0.001230917 9 1 0.012814939 -0.002723268 -0.001105368 10 1 -0.006431925 0.005781521 -0.004132423 11 1 -0.000357446 -0.009938040 0.001242706 12 1 -0.010783046 0.002135533 0.020900805 13 1 0.000471690 0.008724533 0.002634887 14 1 0.004771301 -0.002955892 -0.012923854 15 1 0.020164291 -0.002723395 -0.000053216 16 1 -0.023640077 -0.001923925 -0.002881520 ------------------------------------------------------------------- Cartesian Forces: Max 0.067439023 RMS 0.020675849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065479748 RMS 0.011001780 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.01111 0.01266 0.02050 0.02069 Eigenvalues --- 0.02218 0.02238 0.02532 0.02729 0.02829 Eigenvalues --- 0.03051 0.03254 0.03714 0.04062 0.06516 Eigenvalues --- 0.07102 0.09140 0.10197 0.10848 0.11305 Eigenvalues --- 0.11643 0.11895 0.13222 0.13301 0.15533 Eigenvalues --- 0.15813 0.17419 0.21390 0.36029 0.36029 Eigenvalues --- 0.36030 0.36036 0.36058 0.36059 0.36059 Eigenvalues --- 0.36061 0.36365 0.36367 0.40000 0.42963 Eigenvalues --- 0.44469 0.456111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D27 D25 D26 D30 1 0.40178 0.28236 0.26921 0.25553 0.24965 D28 D29 D24 D22 D9 1 0.23650 0.22282 0.21371 0.20055 0.19518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02614 0.01461 -0.02017 0.00175 2 R2 -0.63754 0.10973 -0.00383 0.01111 3 R3 0.00181 0.00018 -0.01521 0.01266 4 R4 0.00183 -0.00079 0.00274 0.02050 5 R5 -0.05233 -0.01497 0.01172 0.02069 6 R6 0.00012 0.00163 0.00565 0.02218 7 R7 0.65109 0.40178 -0.00351 0.02238 8 R8 -0.00166 -0.00091 0.00513 0.02532 9 R9 -0.00106 0.00103 0.00592 0.02729 10 R10 -0.03061 0.00926 0.00444 0.02829 11 R11 -0.00104 -0.00050 -0.01206 0.03051 12 R12 -0.00165 0.00023 0.01204 0.03254 13 R13 0.04558 -0.01916 -0.00016 0.03714 14 R14 0.00013 0.00105 -0.00857 0.04062 15 R15 0.00188 0.00162 -0.01440 0.06516 16 R16 0.00185 -0.00122 -0.04656 0.07102 17 A1 0.09817 0.02705 -0.00126 0.09140 18 A2 -0.00441 -0.01979 0.00408 0.10197 19 A3 -0.00857 -0.00905 -0.00647 0.10848 20 A4 -0.01995 -0.03662 0.02318 0.11305 21 A5 -0.00242 0.05381 -0.01056 0.11643 22 A6 -0.01452 0.00169 0.00337 0.11895 23 A7 0.00923 -0.01851 -0.01052 0.13222 24 A8 -0.00385 0.01526 -0.00175 0.13301 25 A9 -0.00402 0.01325 0.01365 0.15533 26 A10 -0.08077 -0.00692 -0.00341 0.15813 27 A11 -0.00250 0.04048 0.01801 0.17419 28 A12 0.00514 -0.03243 0.00892 0.21390 29 A13 0.02036 -0.01516 -0.00164 0.36029 30 A14 0.00578 -0.00508 0.00069 0.36029 31 A15 0.00963 -0.00335 0.00295 0.36030 32 A16 -0.07265 0.00868 -0.01191 0.36036 33 A17 -0.00207 0.02672 0.00038 0.36058 34 A18 0.02253 -0.01936 0.00131 0.36059 35 A19 -0.00176 0.01002 -0.00240 0.36059 36 A20 0.00299 -0.02392 -0.00107 0.36061 37 A21 0.00946 0.00650 -0.00063 0.36365 38 A22 -0.04214 -0.00120 -0.00096 0.36367 39 A23 0.02051 0.01006 -0.04137 0.40000 40 A24 0.02365 0.00235 0.03482 0.42963 41 A25 0.08565 0.05889 0.01838 0.44469 42 A26 0.00669 -0.02387 0.04613 0.45611 43 A27 -0.02530 -0.01629 0.000001000.00000 44 A28 -0.00861 -0.02623 0.000001000.00000 45 A29 0.01138 0.03160 0.000001000.00000 46 A30 -0.01903 -0.01073 0.000001000.00000 47 D1 0.07236 0.19372 0.000001000.00000 48 D2 0.06249 0.11589 0.000001000.00000 49 D3 0.06368 0.16289 0.000001000.00000 50 D4 0.05381 0.08507 0.000001000.00000 51 D5 -0.01620 0.08725 0.000001000.00000 52 D6 -0.02607 0.00943 0.000001000.00000 53 D7 -0.04067 0.10478 0.000001000.00000 54 D8 0.00916 0.14513 0.000001000.00000 55 D9 0.04545 0.19518 0.000001000.00000 56 D10 -0.11407 0.09600 0.000001000.00000 57 D11 -0.06424 0.13635 0.000001000.00000 58 D12 -0.02795 0.18640 0.000001000.00000 59 D13 -0.06644 0.06226 0.000001000.00000 60 D14 -0.01661 0.10261 0.000001000.00000 61 D15 0.01969 0.15265 0.000001000.00000 62 D16 0.05538 -0.06335 0.000001000.00000 63 D17 0.02702 -0.01893 0.000001000.00000 64 D18 -0.03411 -0.04299 0.000001000.00000 65 D19 0.06531 0.01490 0.000001000.00000 66 D20 0.03695 0.05933 0.000001000.00000 67 D21 -0.02418 0.03526 0.000001000.00000 68 D22 -0.01530 0.20055 0.000001000.00000 69 D23 0.01587 0.18688 0.000001000.00000 70 D24 0.05886 0.21371 0.000001000.00000 71 D25 -0.10956 0.26921 0.000001000.00000 72 D26 -0.07839 0.25553 0.000001000.00000 73 D27 -0.03540 0.28236 0.000001000.00000 74 D28 -0.05781 0.23650 0.000001000.00000 75 D29 -0.02664 0.22282 0.000001000.00000 76 D30 0.01635 0.24965 0.000001000.00000 77 D31 -0.07196 0.09405 0.000001000.00000 78 D32 -0.08558 0.04294 0.000001000.00000 79 D33 0.01195 0.04985 0.000001000.00000 80 D34 -0.00167 -0.00126 0.000001000.00000 81 D35 -0.04080 0.08537 0.000001000.00000 82 D36 -0.05442 0.03425 0.000001000.00000 83 D37 -0.09668 -0.05206 0.000001000.00000 84 D38 0.00399 -0.00895 0.000001000.00000 85 D39 -0.08307 -0.03733 0.000001000.00000 86 D40 -0.08350 0.00165 0.000001000.00000 87 D41 0.01717 0.04475 0.000001000.00000 88 D42 -0.06989 0.01638 0.000001000.00000 RFO step: Lambda0=2.106028208D-02 Lambda=-5.07953282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.10025306 RMS(Int)= 0.00793339 Iteration 2 RMS(Cart)= 0.00802030 RMS(Int)= 0.00124469 Iteration 3 RMS(Cart)= 0.00007971 RMS(Int)= 0.00124168 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00124168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71172 -0.00998 0.00000 -0.01363 -0.01501 2.69672 R2 6.08317 0.00233 0.00000 0.11840 0.11984 6.20300 R3 2.03967 -0.00122 0.00000 -0.00142 -0.00142 2.03825 R4 2.03306 -0.00760 0.00000 -0.01166 -0.01166 2.02140 R5 2.61758 -0.02060 0.00000 -0.03890 -0.03907 2.57851 R6 2.03239 -0.00014 0.00000 0.00059 0.00059 2.03297 R7 7.69298 -0.03145 0.00000 0.08533 0.08563 7.77861 R8 2.03689 -0.00136 0.00000 -0.00233 -0.00233 2.03456 R9 2.03098 -0.00391 0.00000 -0.00515 -0.00515 2.02583 R10 2.63359 0.01980 0.00000 0.01991 0.01877 2.65236 R11 2.03036 -0.00631 0.00000 -0.00959 -0.00959 2.02077 R12 2.03675 -0.00008 0.00000 0.00017 0.00017 2.03692 R13 2.70003 -0.06548 0.00000 -0.09745 -0.09903 2.60101 R14 2.03230 -0.00092 0.00000 -0.00087 -0.00087 2.03142 R15 2.03194 -0.00518 0.00000 -0.00661 -0.00661 2.02533 R16 2.03874 -0.00358 0.00000 -0.00565 -0.00565 2.03310 A1 1.09810 0.00025 0.00000 -0.02038 -0.02239 1.07571 A2 1.93512 0.00335 0.00000 0.02525 0.02659 1.96170 A3 2.24041 -0.00502 0.00000 -0.04841 -0.04951 2.19090 A4 2.22867 -0.00504 0.00000 -0.04799 -0.04693 2.18174 A5 1.74636 0.00501 0.00000 0.07934 0.08157 1.82793 A6 2.03667 0.00019 0.00000 0.00029 -0.00098 2.03569 A7 2.21226 0.00285 0.00000 -0.02422 -0.02807 2.18420 A8 2.02656 -0.00032 0.00000 0.01928 0.01979 2.04634 A9 2.03383 -0.00168 0.00000 0.01560 0.01621 2.05004 A10 0.91609 -0.01197 0.00000 -0.03260 -0.03523 0.88087 A11 1.98714 0.01724 0.00000 0.09821 0.09992 2.08706 A12 2.23905 -0.01606 0.00000 -0.08462 -0.08499 2.15406 A13 2.31134 0.00100 0.00000 -0.01611 -0.01379 2.29755 A14 1.71718 -0.00127 0.00000 -0.01700 -0.01769 1.69949 A15 2.03174 0.00012 0.00000 -0.00373 -0.00537 2.02637 A16 0.90803 0.00432 0.00000 0.01504 0.01587 0.92390 A17 1.76279 0.00087 0.00000 0.02997 0.03007 1.79286 A18 2.23855 -0.00334 0.00000 -0.03052 -0.02975 2.20879 A19 2.25609 -0.00478 0.00000 -0.02327 -0.02434 2.23175 A20 1.92855 0.00428 0.00000 0.01694 0.01763 1.94617 A21 2.07324 -0.00042 0.00000 -0.00266 -0.00299 2.07024 A22 2.19063 0.00213 0.00000 -0.00335 -0.00198 2.18864 A23 2.00217 0.00595 0.00000 0.02874 0.02770 2.02987 A24 2.06225 -0.00691 0.00000 -0.01266 -0.01445 2.04780 A25 1.12874 -0.00665 0.00000 0.00343 0.00275 1.13149 A26 1.57506 -0.00455 0.00000 -0.02728 -0.02576 1.54930 A27 2.25043 0.00450 0.00000 0.00049 -0.00186 2.24857 A28 2.21606 -0.01642 0.00000 -0.08211 -0.08136 2.13470 A29 1.98280 0.01683 0.00000 0.09618 0.09606 2.07886 A30 2.06293 -0.00026 0.00000 -0.01473 -0.01510 2.04783 D1 1.41048 0.00634 0.00000 0.17107 0.17023 1.58071 D2 -1.56927 0.00000 0.00000 0.08791 0.08811 -1.48116 D3 -2.73150 -0.00054 0.00000 0.10513 0.10343 -2.62807 D4 0.57194 -0.00687 0.00000 0.02197 0.02131 0.59325 D5 -0.00510 -0.00426 0.00000 0.04470 0.04543 0.04033 D6 -2.98484 -0.01060 0.00000 -0.03846 -0.03670 -3.02154 D7 -2.61660 -0.01078 0.00000 0.04169 0.04373 -2.57287 D8 1.37049 0.00301 0.00000 0.12294 0.12452 1.49501 D9 -0.85755 0.00520 0.00000 0.17164 0.17252 -0.68503 D10 1.98494 -0.01759 0.00000 0.00211 0.00348 1.98842 D11 -0.31115 -0.00380 0.00000 0.08337 0.08427 -0.22688 D12 -2.53919 -0.00161 0.00000 0.13207 0.13227 -2.40692 D13 -0.38051 -0.01909 0.00000 -0.05029 -0.05009 -0.43059 D14 -2.67660 -0.00530 0.00000 0.03096 0.03070 -2.64589 D15 1.37854 -0.00311 0.00000 0.07966 0.07871 1.45725 D16 -0.81347 -0.01362 0.00000 -0.10283 -0.10105 -0.91451 D17 -3.01602 -0.00423 0.00000 -0.02133 -0.01869 -3.03471 D18 0.37646 -0.01129 0.00000 -0.07296 -0.07259 0.30387 D19 2.16569 -0.00714 0.00000 -0.01909 -0.01849 2.14720 D20 -0.03686 0.00225 0.00000 0.06241 0.06387 0.02701 D21 -2.92756 -0.00481 0.00000 0.01078 0.00997 -2.91760 D22 -2.50747 -0.00766 0.00000 0.12502 0.12480 -2.38267 D23 -0.20761 -0.01672 0.00000 0.06107 0.06209 -0.14552 D24 2.25476 -0.02047 0.00000 0.06183 0.06301 2.31777 D25 -0.94764 0.00745 0.00000 0.26090 0.25877 -0.68887 D26 1.35223 -0.00161 0.00000 0.19694 0.19606 1.54829 D27 -2.46859 -0.00536 0.00000 0.19771 0.19698 -2.27161 D28 1.46205 0.00696 0.00000 0.20805 0.20752 1.66957 D29 -2.52127 -0.00210 0.00000 0.14410 0.14481 -2.37645 D30 -0.05890 -0.00585 0.00000 0.14487 0.14573 0.08683 D31 1.20610 0.00619 0.00000 0.08546 0.08310 1.28920 D32 -1.67672 0.00189 0.00000 0.02938 0.02677 -1.64995 D33 -0.03324 -0.00548 0.00000 -0.00832 -0.00834 -0.04158 D34 -2.91607 -0.00978 0.00000 -0.06440 -0.06466 -2.98073 D35 -2.92773 -0.00127 0.00000 0.03408 0.03346 -2.89426 D36 0.47263 -0.00557 0.00000 -0.02200 -0.02286 0.44977 D37 -0.95910 -0.00371 0.00000 -0.04427 -0.04391 -1.00301 D38 0.25373 -0.00403 0.00000 -0.01663 -0.01726 0.23647 D39 -3.11467 -0.00270 0.00000 -0.01878 -0.01933 -3.13400 D40 1.91569 0.00248 0.00000 0.01910 0.01858 1.93427 D41 3.12852 0.00216 0.00000 0.04674 0.04523 -3.10943 D42 -0.23988 0.00349 0.00000 0.04459 0.04316 -0.19671 Item Value Threshold Converged? Maximum Force 0.065480 0.000450 NO RMS Force 0.011002 0.000300 NO Maximum Displacement 0.472691 0.001800 NO RMS Displacement 0.103388 0.001200 NO Predicted change in Energy=-1.161031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570429 -0.134291 -0.238560 2 6 0 -1.039561 -0.423453 1.054116 3 6 0 -0.655275 0.509958 1.972210 4 6 0 0.435166 0.115908 -1.977384 5 6 0 1.276971 0.405308 -0.892201 6 6 0 1.677671 -0.495328 0.068400 7 1 0 -2.247933 -0.898704 -0.585013 8 1 0 -0.864602 -1.457306 1.294723 9 1 0 1.473407 1.445645 -0.705923 10 1 0 1.547857 -1.552795 -0.048115 11 1 0 2.321484 -0.161259 0.863003 12 1 0 -1.697432 0.843217 -0.653960 13 1 0 -0.174282 0.193885 2.882102 14 1 0 -0.955677 1.538167 1.930076 15 1 0 0.011168 -0.828411 -2.245683 16 1 0 0.461037 0.899155 -2.717457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427042 0.000000 3 C 2.477916 1.364488 0.000000 4 C 2.666180 3.414048 4.116264 0.000000 5 C 2.970875 3.137087 3.456787 1.403571 0.000000 6 C 3.282488 2.891393 3.174544 2.470356 1.376393 7 H 1.078596 2.091118 3.325700 3.188597 3.770910 8 H 2.144649 1.075804 2.091156 3.856304 3.583058 9 H 3.461150 3.592530 3.546716 2.112524 1.074983 10 H 3.431054 3.030686 3.631867 2.782936 2.149425 11 H 4.044892 3.376669 3.246840 3.420938 2.119610 12 H 1.069677 2.225932 2.844981 2.613121 3.015890 13 H 3.434452 2.114556 1.076643 4.898174 4.049222 14 H 2.806781 2.149953 1.072022 4.384690 3.772709 15 H 2.647979 3.486646 4.475042 1.069344 2.226260 16 H 3.367461 4.269174 4.836383 1.077893 2.059415 6 7 8 9 10 6 C 0.000000 7 H 4.000004 0.000000 8 H 2.982017 2.399802 0.000000 9 H 2.099684 4.399882 4.230366 0.000000 10 H 1.071758 3.888975 2.762661 3.070651 0.000000 11 H 1.075868 4.849758 3.466593 2.400605 1.834396 12 H 3.702003 1.828139 3.127839 3.227977 4.079194 13 H 3.438265 4.185053 2.392227 4.141945 3.821365 14 H 3.812540 3.732820 3.063467 3.585735 4.442406 15 H 2.871090 2.804693 3.700940 3.111323 2.777670 16 H 3.344514 3.888204 4.838162 2.317285 3.783996 11 12 13 14 15 11 H 0.000000 12 H 4.411556 0.000000 13 H 3.229820 3.904530 0.000000 14 H 3.842718 2.776760 1.823192 0.000000 15 H 3.930214 2.871800 5.231984 4.896166 0.000000 16 H 4.171982 2.986659 5.679445 4.900507 1.846466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750545 -1.415890 -0.120318 2 6 0 1.476837 -0.222672 -0.412171 3 6 0 1.982428 0.636790 0.519242 4 6 0 -1.840765 -0.833576 0.113221 5 6 0 -1.469079 0.489719 0.397392 6 6 0 -0.929475 1.377686 -0.505271 7 1 0 0.878121 -2.170864 -0.879993 8 1 0 1.571912 0.055373 -1.447066 9 1 0 -1.441283 0.764025 1.436416 10 1 0 -0.940616 1.198318 -1.561854 11 1 0 -0.674235 2.369363 -0.175239 12 1 0 0.486654 -1.759462 0.857705 13 1 0 2.430504 1.562413 0.200477 14 1 0 2.121560 0.375657 1.549622 15 1 0 -1.799915 -1.339155 -0.828170 16 1 0 -2.455646 -1.248019 0.895532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6946572 2.4455987 1.8797415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5958263600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.24D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 -0.013834 -0.013972 -0.027287 Ang= -3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723279. 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(RHF) = -231.523800313 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002128229 -0.004439792 -0.005599454 2 6 0.006281316 0.032651335 -0.006148146 3 6 -0.001360294 -0.026999871 -0.009528737 4 6 -0.016518497 0.006451523 0.022668617 5 6 0.005248982 -0.039446962 0.032881934 6 6 0.011525889 0.032971514 -0.018462201 7 1 0.006976333 0.002412366 -0.014687140 8 1 -0.000599444 -0.000300038 -0.001262292 9 1 0.006720323 -0.000226777 -0.004630557 10 1 -0.005674104 0.000267086 0.001913973 11 1 -0.002316634 -0.003109030 -0.000341407 12 1 -0.007779422 0.003692122 0.014338668 13 1 -0.002604154 0.001569569 -0.000512651 14 1 0.007245584 0.002011227 -0.008456356 15 1 0.016222742 -0.004966995 -0.000331596 16 1 -0.021240393 -0.002537277 -0.001842656 ------------------------------------------------------------------- Cartesian Forces: Max 0.039446962 RMS 0.013409294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034764845 RMS 0.008286536 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01540 0.01143 0.01229 0.02032 0.02078 Eigenvalues --- 0.02314 0.02330 0.02601 0.02895 0.03095 Eigenvalues --- 0.03180 0.03414 0.03947 0.04494 0.06352 Eigenvalues --- 0.07450 0.08798 0.10084 0.10713 0.11008 Eigenvalues --- 0.11265 0.11737 0.13149 0.13505 0.15721 Eigenvalues --- 0.15949 0.17412 0.21463 0.36029 0.36029 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36059 Eigenvalues --- 0.36080 0.36365 0.36368 0.40265 0.42626 Eigenvalues --- 0.44437 0.454131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D25 D1 D28 D2 1 0.30414 0.29232 0.28837 0.28152 0.23383 D23 D26 D29 D9 D3 1 0.22071 0.20888 0.19808 0.19710 0.18849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02579 0.03716 0.00610 -0.01540 2 R2 -0.63486 -0.01062 -0.01104 0.01143 3 R3 0.00185 -0.00212 -0.02382 0.01229 4 R4 0.00229 0.00567 -0.00838 0.02032 5 R5 -0.04978 -0.01986 0.00672 0.02078 6 R6 0.00009 0.00144 -0.00694 0.02314 7 R7 0.64135 0.03997 -0.00131 0.02330 8 R8 -0.00156 -0.00526 0.00217 0.02601 9 R9 -0.00086 0.00715 0.00522 0.02895 10 R10 -0.03128 0.03128 -0.01812 0.03095 11 R11 -0.00065 0.00211 0.00036 0.03180 12 R12 -0.00166 -0.00291 0.00467 0.03414 13 R13 0.04503 -0.03577 -0.00089 0.03947 14 R14 0.00016 0.00282 -0.02224 0.04494 15 R15 0.00212 0.00951 0.01861 0.06352 16 R16 0.00207 -0.00407 -0.02372 0.07450 17 A1 0.10048 0.05172 -0.00109 0.08798 18 A2 -0.00435 0.01348 0.00103 0.10084 19 A3 -0.01174 -0.04002 -0.00623 0.10713 20 A4 -0.02591 -0.09010 -0.00548 0.11008 21 A5 0.00506 0.09487 -0.02057 0.11265 22 A6 -0.01490 -0.01096 0.00368 0.11737 23 A7 0.01499 -0.03309 -0.00287 0.13149 24 A8 -0.01064 0.00924 -0.00382 0.13505 25 A9 -0.00395 0.02733 0.00963 0.15721 26 A10 -0.08310 -0.10975 -0.00216 0.15949 27 A11 -0.01004 0.05214 -0.03149 0.17412 28 A12 0.00878 -0.03389 0.00655 0.21463 29 A13 0.03064 0.00551 -0.00197 0.36029 30 A14 -0.00018 -0.01812 -0.00051 0.36029 31 A15 0.01088 0.00493 -0.00104 0.36030 32 A16 -0.07734 0.09665 -0.00333 0.36053 33 A17 -0.00865 0.03430 0.00134 0.36058 34 A18 0.02987 -0.05947 -0.00094 0.36058 35 A19 0.00253 -0.02087 -0.00070 0.36059 36 A20 0.00138 0.00133 0.00058 0.36080 37 A21 0.00986 -0.00432 -0.00024 0.36365 38 A22 -0.04423 -0.01961 0.00009 0.36368 39 A23 0.02302 -0.00676 -0.00903 0.40265 40 A24 0.02222 0.03167 -0.02304 0.42626 41 A25 0.08726 -0.07387 0.01736 0.44437 42 A26 0.01347 -0.02828 0.02772 0.45413 43 A27 -0.03307 -0.00342 0.000001000.00000 44 A28 -0.00763 -0.01909 0.000001000.00000 45 A29 0.01136 0.05485 0.000001000.00000 46 A30 -0.02014 -0.01065 0.000001000.00000 47 D1 0.07269 0.28837 0.000001000.00000 48 D2 0.06695 0.23383 0.000001000.00000 49 D3 0.06198 0.18849 0.000001000.00000 50 D4 0.05624 0.13395 0.000001000.00000 51 D5 -0.01418 0.09990 0.000001000.00000 52 D6 -0.01992 0.04537 0.000001000.00000 53 D7 -0.04559 0.17596 0.000001000.00000 54 D8 0.00464 0.15311 0.000001000.00000 55 D9 0.03733 0.19710 0.000001000.00000 56 D10 -0.11425 0.08648 0.000001000.00000 57 D11 -0.06403 0.06363 0.000001000.00000 58 D12 -0.03133 0.10762 0.000001000.00000 59 D13 -0.06480 0.08382 0.000001000.00000 60 D14 -0.01458 0.06097 0.000001000.00000 61 D15 0.01811 0.10496 0.000001000.00000 62 D16 0.06758 0.00607 0.000001000.00000 63 D17 0.03465 0.04879 0.000001000.00000 64 D18 -0.02621 -0.09612 0.000001000.00000 65 D19 0.07306 0.05995 0.000001000.00000 66 D20 0.04013 0.10268 0.000001000.00000 67 D21 -0.02073 -0.04224 0.000001000.00000 68 D22 -0.01506 0.30414 0.000001000.00000 69 D23 0.01870 0.22071 0.000001000.00000 70 D24 0.06189 0.18703 0.000001000.00000 71 D25 -0.11840 0.29232 0.000001000.00000 72 D26 -0.08464 0.20888 0.000001000.00000 73 D27 -0.04145 0.17520 0.000001000.00000 74 D28 -0.06698 0.28152 0.000001000.00000 75 D29 -0.03322 0.19808 0.000001000.00000 76 D30 0.00997 0.16440 0.000001000.00000 77 D31 -0.08253 0.16115 0.000001000.00000 78 D32 -0.09182 0.12591 0.000001000.00000 79 D33 0.00992 -0.00897 0.000001000.00000 80 D34 0.00064 -0.04421 0.000001000.00000 81 D35 -0.04714 0.08721 0.000001000.00000 82 D36 -0.05643 0.05197 0.000001000.00000 83 D37 -0.09385 0.02790 0.000001000.00000 84 D38 0.00269 -0.05889 0.000001000.00000 85 D39 -0.08470 0.06993 0.000001000.00000 86 D40 -0.08450 0.05939 0.000001000.00000 87 D41 0.01204 -0.02740 0.000001000.00000 88 D42 -0.07535 0.10142 0.000001000.00000 RFO step: Lambda0=2.126520204D-03 Lambda=-4.50294429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.06279218 RMS(Int)= 0.00716001 Iteration 2 RMS(Cart)= 0.01070826 RMS(Int)= 0.00035430 Iteration 3 RMS(Cart)= 0.00001477 RMS(Int)= 0.00035412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69672 0.00564 0.00000 -0.00928 -0.00904 2.68768 R2 6.20300 -0.00099 0.00000 0.00499 0.00481 6.20782 R3 2.03825 -0.00137 0.00000 -0.00130 -0.00130 2.03695 R4 2.02140 -0.00127 0.00000 -0.00328 -0.00328 2.01812 R5 2.57851 -0.01023 0.00000 -0.01021 -0.01050 2.56801 R6 2.03297 -0.00009 0.00000 -0.00083 -0.00083 2.03215 R7 7.77861 -0.03083 0.00000 -0.26805 -0.26804 7.51057 R8 2.03456 -0.00206 0.00000 -0.00157 -0.00157 2.03299 R9 2.02583 0.00023 0.00000 -0.00148 -0.00148 2.02435 R10 2.65236 0.01820 0.00000 0.00822 0.00821 2.66057 R11 2.02077 -0.00196 0.00000 -0.00349 -0.00349 2.01728 R12 2.03692 -0.00109 0.00000 -0.00082 -0.00082 2.03610 R13 2.60101 -0.03476 0.00000 -0.03536 -0.03491 2.56610 R14 2.03142 0.00021 0.00000 -0.00063 -0.00063 2.03079 R15 2.02533 0.00022 0.00000 -0.00207 -0.00207 2.02326 R16 2.03310 -0.00260 0.00000 -0.00252 -0.00252 2.03057 A1 1.07571 0.00279 0.00000 -0.03286 -0.03211 1.04361 A2 1.96170 0.00151 0.00000 0.03281 0.03221 1.99391 A3 2.19090 -0.00316 0.00000 -0.02829 -0.02782 2.16308 A4 2.18174 -0.00899 0.00000 -0.01256 -0.01180 2.16994 A5 1.82793 0.00708 0.00000 0.01928 0.01837 1.84630 A6 2.03569 0.00029 0.00000 0.00084 0.00097 2.03666 A7 2.18420 0.00202 0.00000 0.00113 0.00109 2.18528 A8 2.04634 -0.00239 0.00000 -0.00224 -0.00218 2.04416 A9 2.05004 0.00053 0.00000 0.00090 0.00088 2.05093 A10 0.88087 -0.01811 0.00000 -0.02711 -0.02772 0.85315 A11 2.08706 0.01511 0.00000 0.04009 0.03999 2.12705 A12 2.15406 -0.01188 0.00000 -0.03301 -0.03298 2.12109 A13 2.29755 0.00560 0.00000 0.00151 0.00170 2.29925 A14 1.69949 -0.00095 0.00000 -0.00696 -0.00673 1.69276 A15 2.02637 -0.00139 0.00000 -0.00244 -0.00265 2.02373 A16 0.92390 0.00935 0.00000 0.01460 0.01468 0.93859 A17 1.79286 0.00072 0.00000 0.00332 0.00403 1.79689 A18 2.20879 -0.00577 0.00000 -0.01365 -0.01437 2.19442 A19 2.23175 -0.00298 0.00000 -0.02508 -0.02550 2.20625 A20 1.94617 0.00076 0.00000 0.02890 0.02960 1.97577 A21 2.07024 0.00076 0.00000 -0.00604 -0.00627 2.06397 A22 2.18864 -0.00162 0.00000 -0.00215 -0.00244 2.18621 A23 2.02987 0.00026 0.00000 0.00409 0.00417 2.03404 A24 2.04780 0.00173 0.00000 -0.00149 -0.00129 2.04651 A25 1.13149 -0.01699 0.00000 -0.05706 -0.05686 1.07464 A26 1.54930 -0.00095 0.00000 -0.00020 -0.00104 1.54826 A27 2.24857 0.00737 0.00000 0.01934 0.02006 2.26863 A28 2.13470 -0.01121 0.00000 -0.03343 -0.03375 2.10095 A29 2.07886 0.01487 0.00000 0.04362 0.04353 2.12239 A30 2.04783 -0.00208 0.00000 -0.00417 -0.00420 2.04363 D1 1.58071 0.01045 0.00000 -0.01901 -0.01915 1.56156 D2 -1.48116 0.00801 0.00000 -0.01575 -0.01599 -1.49715 D3 -2.62807 0.00001 0.00000 -0.05191 -0.05208 -2.68015 D4 0.59325 -0.00243 0.00000 -0.04865 -0.04892 0.54433 D5 0.04033 -0.00293 0.00000 -0.03694 -0.03726 0.00307 D6 -3.02154 -0.00537 0.00000 -0.03368 -0.03410 -3.05564 D7 -2.57287 -0.00437 0.00000 -0.03997 -0.03972 -2.61260 D8 1.49501 0.00170 0.00000 -0.02272 -0.02300 1.47201 D9 -0.68503 0.00156 0.00000 -0.02709 -0.02708 -0.71211 D10 1.98842 -0.01202 0.00000 -0.06749 -0.06737 1.92105 D11 -0.22688 -0.00595 0.00000 -0.05024 -0.05064 -0.27752 D12 -2.40692 -0.00609 0.00000 -0.05461 -0.05472 -2.46164 D13 -0.43059 -0.01141 0.00000 -0.08012 -0.07985 -0.51044 D14 -2.64589 -0.00534 0.00000 -0.06287 -0.06312 -2.70902 D15 1.45725 -0.00548 0.00000 -0.06723 -0.06721 1.39004 D16 -0.91451 -0.00169 0.00000 -0.01433 -0.01534 -0.92985 D17 -3.03471 0.00327 0.00000 0.01290 0.01298 -3.02173 D18 0.30387 -0.00815 0.00000 -0.01601 -0.01631 0.28757 D19 2.14720 0.00063 0.00000 -0.01773 -0.01863 2.12857 D20 0.02701 0.00559 0.00000 0.00950 0.00968 0.03669 D21 -2.91760 -0.00582 0.00000 -0.01940 -0.01960 -2.93720 D22 -2.38267 -0.00278 0.00000 -0.05611 -0.05594 -2.43861 D23 -0.14552 -0.01006 0.00000 -0.09555 -0.09561 -0.24112 D24 2.31777 -0.01504 0.00000 -0.11895 -0.11875 2.19902 D25 -0.68887 0.00177 0.00000 -0.01777 -0.01776 -0.70663 D26 1.54829 -0.00551 0.00000 -0.05721 -0.05743 1.49086 D27 -2.27161 -0.01049 0.00000 -0.08061 -0.08057 -2.35218 D28 1.66957 0.00409 0.00000 -0.03001 -0.02976 1.63982 D29 -2.37645 -0.00318 0.00000 -0.06945 -0.06942 -2.44588 D30 0.08683 -0.00816 0.00000 -0.09285 -0.09256 -0.00573 D31 1.28920 0.00793 0.00000 -0.00278 -0.00261 1.28658 D32 -1.64995 0.00551 0.00000 -0.00533 -0.00516 -1.65511 D33 -0.04158 -0.00532 0.00000 -0.04674 -0.04642 -0.08800 D34 -2.98073 -0.00774 0.00000 -0.04929 -0.04897 -3.02969 D35 -2.89426 0.00034 0.00000 -0.03829 -0.03817 -2.93244 D36 0.44977 -0.00208 0.00000 -0.04084 -0.04072 0.40905 D37 -1.00301 0.00342 0.00000 0.02188 0.02167 -0.98134 D38 0.23647 -0.00399 0.00000 -0.00190 -0.00137 0.23510 D39 -3.13400 0.00406 0.00000 0.02904 0.02936 -3.10464 D40 1.93427 0.00570 0.00000 0.02503 0.02480 1.95907 D41 -3.10943 -0.00171 0.00000 0.00125 0.00176 -3.10767 D42 -0.19671 0.00634 0.00000 0.03218 0.03249 -0.16423 Item Value Threshold Converged? Maximum Force 0.034765 0.000450 NO RMS Force 0.008287 0.000300 NO Maximum Displacement 0.277751 0.001800 NO RMS Displacement 0.070961 0.001200 NO Predicted change in Energy=-2.049986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550644 -0.090314 -0.284898 2 6 0 -1.017240 -0.418481 0.992052 3 6 0 -0.616968 0.481091 1.928669 4 6 0 0.376303 0.075284 -1.898181 5 6 0 1.248875 0.400089 -0.842083 6 6 0 1.689273 -0.466864 0.105751 7 1 0 -2.204484 -0.841278 -0.697729 8 1 0 -0.851752 -1.460247 1.201223 9 1 0 1.435496 1.445554 -0.677630 10 1 0 1.557650 -1.521670 -0.022253 11 1 0 2.329850 -0.147338 0.907114 12 1 0 -1.686793 0.909331 -0.635148 13 1 0 -0.121094 0.176474 2.833481 14 1 0 -0.910671 1.510068 1.878680 15 1 0 0.007713 -0.897122 -2.139262 16 1 0 0.314058 0.845114 -2.649452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422257 0.000000 3 C 2.469439 1.358933 0.000000 4 C 2.518577 3.246416 3.974424 0.000000 5 C 2.896249 3.028099 3.341406 1.407915 0.000000 6 C 3.285036 2.848347 3.088753 2.456331 1.357921 7 H 1.077907 2.108001 3.341681 2.990257 3.672536 8 H 2.138626 1.075367 2.086407 3.670460 3.471106 9 H 3.380852 3.504052 3.454792 2.118790 1.074648 10 H 3.432092 2.979244 3.542049 2.732206 2.112018 11 H 4.059850 3.359129 3.181546 3.425724 2.127880 12 H 1.067943 2.204352 2.810885 2.558760 2.986687 13 H 3.440796 2.132583 1.075811 4.758810 3.928943 14 H 2.766199 2.125269 1.071240 4.240234 3.646676 15 H 2.553053 3.329377 4.340248 1.067498 2.214930 16 H 3.153293 4.077938 4.685991 1.077460 2.082910 6 7 8 9 10 6 C 0.000000 7 H 3.993383 0.000000 8 H 2.940012 2.412266 0.000000 9 H 2.082171 4.298774 4.147923 0.000000 10 H 1.070665 3.882377 2.702939 3.041194 0.000000 11 H 1.074532 4.859760 3.454392 2.418385 1.829974 12 H 3.720305 1.826623 3.111986 3.168285 4.100222 13 H 3.336439 4.224426 2.424249 4.044928 3.722512 14 H 3.716349 3.720304 3.047161 3.470358 4.347136 15 H 2.837754 2.641014 3.494943 3.108546 2.697052 16 H 3.347185 3.605024 4.636971 2.346536 3.748381 11 12 13 14 15 11 H 0.000000 12 H 4.430412 0.000000 13 H 3.134147 3.875550 0.000000 14 H 3.767216 2.698626 1.820316 0.000000 15 H 3.903191 2.897755 5.088946 4.773034 0.000000 16 H 4.206844 2.839885 5.540667 4.737732 1.841067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709435 -1.423368 -0.090087 2 6 0 1.410596 -0.231158 -0.421486 3 6 0 1.923688 0.651139 0.475723 4 6 0 -1.736316 -0.847918 0.084254 5 6 0 -1.412817 0.483739 0.407154 6 6 0 -0.921334 1.403936 -0.462115 7 1 0 0.768138 -2.194584 -0.840861 8 1 0 1.474971 0.026129 -1.463635 9 1 0 -1.389181 0.732250 1.452406 10 1 0 -0.948797 1.221289 -1.516729 11 1 0 -0.662692 2.397200 -0.144073 12 1 0 0.514393 -1.741760 0.910457 13 1 0 2.349564 1.590254 0.169027 14 1 0 2.063533 0.386634 1.504331 15 1 0 -1.711942 -1.287977 -0.888014 16 1 0 -2.297495 -1.347657 0.856432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6567798 2.6478487 1.9726371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5493834169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002075 -0.004213 -0.001991 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723658. 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(RHF) = -231.546822444 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009264885 -0.000742595 -0.020840115 2 6 0.006599745 0.023318728 0.007528209 3 6 -0.005635372 -0.020956755 -0.012723501 4 6 -0.030065478 0.004600245 0.028508047 5 6 0.012314830 -0.024189084 0.025890482 6 6 0.010130583 0.019449435 -0.016028146 7 1 0.005203018 0.003793708 -0.009987721 8 1 0.000261157 -0.000640050 -0.001581201 9 1 0.004335025 0.000952547 -0.004859726 10 1 -0.004139219 -0.002305335 0.004023203 11 1 -0.002024091 -0.000304054 -0.001310279 12 1 -0.010275184 0.004373094 0.012599789 13 1 -0.003474549 -0.001513150 -0.001348035 14 1 0.007635649 0.003836275 -0.006320444 15 1 0.016718457 -0.005879978 -0.003486630 16 1 -0.016849454 -0.003793032 -0.000063931 ------------------------------------------------------------------- Cartesian Forces: Max 0.030065478 RMS 0.012032434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030881121 RMS 0.008480781 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02014 -0.00379 0.01139 0.01921 0.02061 Eigenvalues --- 0.02265 0.02534 0.02681 0.02788 0.02933 Eigenvalues --- 0.03179 0.03320 0.03856 0.04072 0.05830 Eigenvalues --- 0.07673 0.08918 0.10035 0.10657 0.10908 Eigenvalues --- 0.10997 0.11853 0.13248 0.13664 0.15606 Eigenvalues --- 0.15944 0.16766 0.21635 0.36027 0.36029 Eigenvalues --- 0.36030 0.36049 0.36057 0.36058 0.36059 Eigenvalues --- 0.36083 0.36365 0.36368 0.40116 0.42347 Eigenvalues --- 0.44149 0.451721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A25 D33 D34 D39 1 0.69058 0.20787 0.18690 0.17270 -0.16853 D15 D42 A10 A16 D14 1 0.15187 -0.15078 0.14282 -0.14109 0.13918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02649 -0.03635 -0.06198 -0.02014 2 R2 -0.63355 0.07615 -0.00705 -0.00379 3 R3 0.00187 0.00605 0.00088 0.01139 4 R4 0.00226 -0.00727 -0.00607 0.01921 5 R5 -0.04788 0.02798 0.00047 0.02061 6 R6 0.00010 -0.00119 -0.00354 0.02265 7 R7 0.64867 0.69058 0.00282 0.02534 8 R8 -0.00151 0.00631 0.01096 0.02681 9 R9 -0.00089 -0.00765 -0.00254 0.02788 10 R10 -0.03049 -0.03874 -0.00632 0.02933 11 R11 -0.00063 -0.00473 0.00151 0.03179 12 R12 -0.00163 0.00544 0.00218 0.03320 13 R13 0.04479 0.03823 0.00128 0.03856 14 R14 0.00016 -0.00330 -0.00985 0.04072 15 R15 0.00208 -0.00950 0.01080 0.05830 16 R16 0.00210 0.00502 0.01508 0.07673 17 A1 0.09709 -0.00531 -0.00454 0.08918 18 A2 -0.00250 -0.02400 0.00287 0.10035 19 A3 -0.01135 0.07458 0.00119 0.10657 20 A4 -0.02764 0.04521 -0.01189 0.10908 21 A5 0.00895 -0.11386 -0.00593 0.10997 22 A6 -0.01517 0.00713 0.00147 0.11853 23 A7 0.01773 0.03461 -0.00289 0.13248 24 A8 -0.01199 -0.00962 -0.00313 0.13664 25 A9 -0.00537 -0.02418 0.01101 0.15606 26 A10 -0.08000 0.14282 -0.00170 0.15944 27 A11 -0.01222 -0.07981 0.02183 0.16766 28 A12 0.00860 0.05194 0.00181 0.21635 29 A13 0.03165 -0.01981 -0.00214 0.36027 30 A14 -0.00278 0.02101 -0.00015 0.36029 31 A15 0.01156 0.00468 -0.00024 0.36030 32 A16 -0.07690 -0.14109 -0.00289 0.36049 33 A17 -0.01170 -0.06335 -0.00067 0.36057 34 A18 0.03199 0.06769 -0.00006 0.36058 35 A19 0.00557 0.05547 0.00006 0.36059 36 A20 -0.00292 -0.01982 0.00232 0.36083 37 A21 0.01166 0.01304 0.00036 0.36365 38 A22 -0.03991 0.03631 0.00075 0.36368 39 A23 0.02095 -0.00021 0.00248 0.40116 40 A24 0.01979 -0.03305 -0.01800 0.42347 41 A25 0.08667 0.20787 0.01836 0.44149 42 A26 0.01400 -0.00182 0.01565 0.45172 43 A27 -0.03464 -0.05769 0.000001000.00000 44 A28 -0.00445 0.03869 0.000001000.00000 45 A29 0.01023 -0.08249 0.000001000.00000 46 A30 -0.01935 0.01520 0.000001000.00000 47 D1 0.07450 -0.11295 0.000001000.00000 48 D2 0.06954 -0.12353 0.000001000.00000 49 D3 0.06335 -0.05073 0.000001000.00000 50 D4 0.05839 -0.06131 0.000001000.00000 51 D5 -0.01024 0.08752 0.000001000.00000 52 D6 -0.01520 0.07693 0.000001000.00000 53 D7 -0.04108 -0.04447 0.000001000.00000 54 D8 0.01038 -0.00517 0.000001000.00000 55 D9 0.04323 0.00753 0.000001000.00000 56 D10 -0.10794 0.01097 0.000001000.00000 57 D11 -0.05648 0.05028 0.000001000.00000 58 D12 -0.02363 0.06298 0.000001000.00000 59 D13 -0.06015 0.09987 0.000001000.00000 60 D14 -0.00869 0.13918 0.000001000.00000 61 D15 0.02416 0.15187 0.000001000.00000 62 D16 0.07102 -0.06166 0.000001000.00000 63 D17 0.03779 -0.11769 0.000001000.00000 64 D18 -0.02159 0.05225 0.000001000.00000 65 D19 0.07572 -0.05040 0.000001000.00000 66 D20 0.04248 -0.10643 0.000001000.00000 67 D21 -0.01690 0.06351 0.000001000.00000 68 D22 -0.00709 -0.09470 0.000001000.00000 69 D23 0.02753 0.05691 0.000001000.00000 70 D24 0.07005 0.07331 0.000001000.00000 71 D25 -0.11016 -0.09339 0.000001000.00000 72 D26 -0.07553 0.05822 0.000001000.00000 73 D27 -0.03301 0.07462 0.000001000.00000 74 D28 -0.06120 -0.07739 0.000001000.00000 75 D29 -0.02658 0.07421 0.000001000.00000 76 D30 0.01594 0.09062 0.000001000.00000 77 D31 -0.08186 -0.08625 0.000001000.00000 78 D32 -0.08977 -0.10045 0.000001000.00000 79 D33 0.01004 0.18690 0.000001000.00000 80 D34 0.00213 0.17270 0.000001000.00000 81 D35 -0.04749 -0.00328 0.000001000.00000 82 D36 -0.05540 -0.01749 0.000001000.00000 83 D37 -0.09271 -0.13582 0.000001000.00000 84 D38 0.00203 0.00245 0.000001000.00000 85 D39 -0.08218 -0.16853 0.000001000.00000 86 D40 -0.08469 -0.11807 0.000001000.00000 87 D41 0.01004 0.02020 0.000001000.00000 88 D42 -0.07416 -0.15078 0.000001000.00000 RFO step: Lambda0=5.272848839D-02 Lambda=-2.04917706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.06163086 RMS(Int)= 0.00794246 Iteration 2 RMS(Cart)= 0.01290875 RMS(Int)= 0.00060831 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00060807 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68768 0.01430 0.00000 -0.00298 -0.00287 2.68481 R2 6.20782 -0.00224 0.00000 0.03394 0.03412 6.24193 R3 2.03695 -0.00197 0.00000 -0.00077 -0.00077 2.03618 R4 2.01812 0.00127 0.00000 -0.00110 -0.00110 2.01702 R5 2.56801 -0.00969 0.00000 0.00451 0.00508 2.57309 R6 2.03215 0.00035 0.00000 -0.00014 -0.00014 2.03201 R7 7.51057 -0.03088 0.00000 0.27648 0.27604 7.78662 R8 2.03299 -0.00231 0.00000 0.00002 0.00002 2.03300 R9 2.02435 0.00189 0.00000 -0.00126 -0.00126 2.02309 R10 2.66057 0.01967 0.00000 0.00212 0.00247 2.66304 R11 2.01728 0.00037 0.00000 -0.00069 -0.00069 2.01658 R12 2.03610 -0.00169 0.00000 -0.00024 -0.00024 2.03587 R13 2.56610 -0.02402 0.00000 -0.00352 -0.00367 2.56243 R14 2.03079 0.00094 0.00000 -0.00023 -0.00023 2.03056 R15 2.02326 0.00230 0.00000 -0.00186 -0.00186 2.02141 R16 2.03057 -0.00227 0.00000 -0.00056 -0.00056 2.03001 A1 1.04361 0.00662 0.00000 0.02069 0.02132 1.06492 A2 1.99391 -0.00184 0.00000 -0.00974 -0.01019 1.98372 A3 2.16308 -0.00124 0.00000 0.03269 0.03289 2.19597 A4 2.16994 -0.00978 0.00000 0.01199 0.01131 2.18126 A5 1.84630 0.00840 0.00000 -0.04573 -0.04544 1.80086 A6 2.03666 0.00010 0.00000 -0.00378 -0.00456 2.03209 A7 2.18528 -0.00032 0.00000 0.02302 0.02258 2.20787 A8 2.04416 -0.00162 0.00000 -0.01161 -0.01145 2.03271 A9 2.05093 0.00198 0.00000 -0.01113 -0.01086 2.04007 A10 0.85315 -0.02124 0.00000 0.01218 0.01317 0.86631 A11 2.12705 0.01454 0.00000 -0.01038 -0.01084 2.11621 A12 2.12109 -0.01043 0.00000 -0.00141 -0.00214 2.11895 A13 2.29925 0.00850 0.00000 0.01479 0.01496 2.31422 A14 1.69276 -0.00090 0.00000 0.01328 0.01256 1.70532 A15 2.02373 -0.00234 0.00000 0.00295 0.00231 2.02603 A16 0.93859 0.01347 0.00000 -0.04234 -0.04114 0.89745 A17 1.79689 0.00225 0.00000 -0.02917 -0.02773 1.76916 A18 2.19442 -0.00784 0.00000 0.02232 0.02152 2.21594 A19 2.20625 -0.00077 0.00000 0.02165 0.01954 2.22580 A20 1.97577 -0.00290 0.00000 -0.00777 -0.00759 1.96819 A21 2.06397 0.00120 0.00000 0.00494 0.00440 2.06837 A22 2.18621 -0.00508 0.00000 -0.00021 0.00111 2.18732 A23 2.03404 0.00001 0.00000 0.00542 0.00480 2.03884 A24 2.04651 0.00512 0.00000 -0.00386 -0.00457 2.04193 A25 1.07464 -0.02180 0.00000 0.03466 0.03552 1.11016 A26 1.54826 0.00101 0.00000 0.01897 0.01974 1.56800 A27 2.26863 0.00984 0.00000 0.00330 0.00265 2.27128 A28 2.10095 -0.00926 0.00000 -0.01524 -0.01667 2.08428 A29 2.12239 0.01444 0.00000 0.00283 0.00190 2.12429 A30 2.04363 -0.00352 0.00000 -0.00147 -0.00218 2.04145 D1 1.56156 0.01192 0.00000 -0.06670 -0.06566 1.49590 D2 -1.49715 0.01125 0.00000 -0.07008 -0.06920 -1.56635 D3 -2.68015 0.00258 0.00000 -0.04415 -0.04392 -2.72407 D4 0.54433 0.00191 0.00000 -0.04753 -0.04746 0.49687 D5 0.00307 -0.00459 0.00000 -0.00010 0.00043 0.00350 D6 -3.05564 -0.00526 0.00000 -0.00348 -0.00311 -3.05875 D7 -2.61260 -0.00258 0.00000 -0.07461 -0.07390 -2.68650 D8 1.47201 0.00017 0.00000 -0.02855 -0.02820 1.44381 D9 -0.71211 -0.00138 0.00000 -0.04747 -0.04689 -0.75900 D10 1.92105 -0.00866 0.00000 -0.06853 -0.06835 1.85271 D11 -0.27752 -0.00591 0.00000 -0.02247 -0.02265 -0.30017 D12 -2.46164 -0.00746 0.00000 -0.04139 -0.04134 -2.50299 D13 -0.51044 -0.00838 0.00000 -0.01380 -0.01401 -0.52446 D14 -2.70902 -0.00563 0.00000 0.03226 0.03169 -2.67733 D15 1.39004 -0.00718 0.00000 0.01334 0.01299 1.40304 D16 -0.92985 0.00412 0.00000 -0.01938 -0.01898 -0.94883 D17 -3.02173 0.00671 0.00000 -0.04864 -0.04854 -3.07027 D18 0.28757 -0.00603 0.00000 0.01602 0.01634 0.30390 D19 2.12857 0.00464 0.00000 -0.01600 -0.01545 2.11312 D20 0.03669 0.00723 0.00000 -0.04526 -0.04500 -0.00831 D21 -2.93720 -0.00551 0.00000 0.01940 0.01987 -2.91733 D22 -2.43861 -0.00152 0.00000 -0.12859 -0.12974 -2.56835 D23 -0.24112 -0.00747 0.00000 -0.06927 -0.06910 -0.31022 D24 2.19902 -0.01174 0.00000 -0.07423 -0.07424 2.12478 D25 -0.70663 -0.00174 0.00000 -0.14612 -0.14701 -0.85364 D26 1.49086 -0.00769 0.00000 -0.08680 -0.08637 1.40449 D27 -2.35218 -0.01197 0.00000 -0.09176 -0.09151 -2.44369 D28 1.63982 0.00194 0.00000 -0.10744 -0.10852 1.53129 D29 -2.44588 -0.00401 0.00000 -0.04812 -0.04789 -2.49376 D30 -0.00573 -0.00828 0.00000 -0.05308 -0.05303 -0.05876 D31 1.28658 0.00885 0.00000 -0.03925 -0.04009 1.24649 D32 -1.65511 0.00791 0.00000 -0.04698 -0.04786 -1.70297 D33 -0.08800 -0.00738 0.00000 0.06273 0.06302 -0.02498 D34 -3.02969 -0.00831 0.00000 0.05501 0.05525 -2.97444 D35 -2.93244 0.00211 0.00000 -0.01076 -0.01056 -2.94300 D36 0.40905 0.00117 0.00000 -0.01849 -0.01833 0.39072 D37 -0.98134 0.00643 0.00000 -0.07078 -0.07068 -1.05202 D38 0.23510 -0.00278 0.00000 -0.00342 -0.00370 0.23140 D39 -3.10464 0.00679 0.00000 -0.08750 -0.08773 3.09082 D40 1.95907 0.00684 0.00000 -0.06204 -0.06193 1.89714 D41 -3.10767 -0.00238 0.00000 0.00532 0.00504 -3.10263 D42 -0.16423 0.00720 0.00000 -0.07877 -0.07898 -0.24321 Item Value Threshold Converged? Maximum Force 0.030881 0.000450 NO RMS Force 0.008481 0.000300 NO Maximum Displacement 0.204589 0.001800 NO RMS Displacement 0.069556 0.001200 NO Predicted change in Energy= 1.166568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590372 -0.064160 -0.240937 2 6 0 -1.065668 -0.415580 1.031732 3 6 0 -0.605326 0.442838 1.983159 4 6 0 0.450983 0.034530 -1.978660 5 6 0 1.259071 0.414090 -0.888326 6 6 0 1.676336 -0.411470 0.103146 7 1 0 -2.250147 -0.807584 -0.656898 8 1 0 -0.960015 -1.466584 1.232935 9 1 0 1.414625 1.467423 -0.743759 10 1 0 1.573357 -1.469509 -0.015887 11 1 0 2.330488 -0.070498 0.884048 12 1 0 -1.690812 0.927380 -0.623070 13 1 0 -0.164525 0.080760 2.895289 14 1 0 -0.850042 1.484807 1.959865 15 1 0 0.070813 -0.938047 -2.198505 16 1 0 0.400805 0.791298 -2.743798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420738 0.000000 3 C 2.484746 1.361620 0.000000 4 C 2.682639 3.400779 4.120499 0.000000 5 C 2.960939 3.127202 3.423774 1.409219 0.000000 6 C 3.303089 2.894975 3.077381 2.456486 1.355978 7 H 1.077500 2.099554 3.352445 3.122870 3.722990 8 H 2.129892 1.075293 2.081954 3.815574 3.600143 9 H 3.410071 3.584679 3.544863 2.122915 1.074526 10 H 3.469126 3.028651 3.521351 2.715573 2.099494 11 H 4.079065 3.416837 3.176565 3.426174 2.126986 12 H 1.067363 2.220972 2.864522 2.687395 3.005934 13 H 3.448182 2.128675 1.075820 4.912878 4.056289 14 H 2.791222 2.125888 1.070574 4.394082 3.702295 15 H 2.712063 3.463956 4.455369 1.067130 2.226387 16 H 3.310726 4.226314 4.845394 1.077335 2.078865 6 7 8 9 10 6 C 0.000000 7 H 4.018936 0.000000 8 H 3.056148 2.381216 0.000000 9 H 2.077493 4.314366 4.260825 0.000000 10 H 1.069683 3.932966 2.824454 3.029945 0.000000 11 H 1.074236 4.888766 3.591405 2.419455 1.827666 12 H 3.695619 1.823211 3.116068 3.154355 4.094942 13 H 3.380403 4.213907 2.406346 4.202288 3.728071 14 H 3.664132 3.750040 3.041584 3.526840 4.301680 15 H 2.855273 2.789342 3.621703 3.115830 2.702575 16 H 3.343459 3.733513 4.771191 2.342036 3.731973 11 12 13 14 15 11 H 0.000000 12 H 4.408857 0.000000 13 H 3.208281 3.927489 0.000000 14 H 3.700288 2.772936 1.821072 0.000000 15 H 3.919299 3.010836 5.200009 4.900024 0.000000 16 H 4.198527 2.981756 5.711722 4.916302 1.843060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746014 -1.441499 -0.030151 2 6 0 1.470704 -0.276830 -0.400107 3 6 0 1.964864 0.671477 0.442822 4 6 0 -1.859724 -0.807444 0.038061 5 6 0 -1.453974 0.494225 0.394323 6 6 0 -0.890632 1.397354 -0.445726 7 1 0 0.801628 -2.234580 -0.757431 8 1 0 1.578733 -0.094323 -1.454278 9 1 0 -1.435429 0.726138 1.443360 10 1 0 -0.919336 1.222886 -1.500694 11 1 0 -0.644761 2.392024 -0.122983 12 1 0 0.488858 -1.727190 0.965598 13 1 0 2.447001 1.556387 0.066172 14 1 0 2.082555 0.480674 1.489661 15 1 0 -1.807911 -1.263712 -0.925216 16 1 0 -2.454849 -1.281998 0.800475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7041228 2.4974914 1.8779172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2731757685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.008680 0.005111 0.006536 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723364. 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(RHF) = -231.534824569 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004097735 -0.009106072 -0.008638293 2 6 0.004470408 0.019558213 -0.005485977 3 6 -0.004316050 -0.017147776 -0.012543485 4 6 -0.019760625 0.016079236 0.030533546 5 6 0.000141205 -0.019959946 0.015445615 6 6 0.014525305 0.012155285 -0.008917600 7 1 0.005059002 0.003392940 -0.010064268 8 1 -0.000755751 -0.001156282 -0.001273452 9 1 0.005619556 0.001120561 -0.006828288 10 1 -0.004624302 -0.003536038 0.005622198 11 1 -0.003626733 0.000199814 -0.000165044 12 1 -0.006203288 0.005077376 0.012097549 13 1 -0.001487925 -0.000307353 -0.002266904 14 1 0.008527897 0.004158954 -0.006127858 15 1 0.014466283 -0.005914064 -0.000045732 16 1 -0.016132717 -0.004614850 -0.001342006 ------------------------------------------------------------------- Cartesian Forces: Max 0.030533546 RMS 0.010110704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032335136 RMS 0.006302139 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03327 -0.00152 0.01148 0.01707 0.02048 Eigenvalues --- 0.02185 0.02376 0.02527 0.02907 0.02992 Eigenvalues --- 0.03151 0.03597 0.03874 0.04188 0.06003 Eigenvalues --- 0.07077 0.08841 0.09961 0.10802 0.10885 Eigenvalues --- 0.11024 0.11856 0.13386 0.13500 0.15853 Eigenvalues --- 0.15977 0.17698 0.21551 0.36021 0.36029 Eigenvalues --- 0.36030 0.36044 0.36058 0.36058 0.36059 Eigenvalues --- 0.36158 0.36365 0.36374 0.40589 0.42735 Eigenvalues --- 0.44405 0.453481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 A25 D33 D34 D1 1 0.57736 0.21894 0.21307 0.19988 -0.17542 D2 A10 D39 A16 D28 1 -0.17363 0.16847 -0.16252 -0.15992 -0.15820 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02843 -0.05708 -0.04967 -0.03327 2 R2 -0.63865 0.05512 -0.01667 -0.00152 3 R3 0.00195 0.00540 0.00130 0.01148 4 R4 0.00251 -0.00731 0.01038 0.01707 5 R5 -0.04636 0.04223 0.00078 0.02048 6 R6 0.00014 0.00053 -0.00582 0.02185 7 R7 0.64220 0.57736 -0.00780 0.02376 8 R8 -0.00148 0.00421 0.00561 0.02527 9 R9 -0.00072 -0.00532 0.00262 0.02907 10 R10 -0.03344 -0.05029 0.00318 0.02992 11 R11 -0.00043 -0.00457 -0.00061 0.03151 12 R12 -0.00161 0.00441 -0.00604 0.03597 13 R13 0.04607 0.06166 0.00581 0.03874 14 R14 0.00021 -0.00241 -0.00463 0.04188 15 R15 0.00232 -0.00490 0.00444 0.06003 16 R16 0.00222 0.00328 -0.01017 0.07077 17 A1 0.10018 -0.03179 -0.00371 0.08841 18 A2 -0.00223 -0.02012 0.00100 0.09961 19 A3 -0.01064 0.07991 0.00266 0.10802 20 A4 -0.02604 0.05921 -0.00025 0.10885 21 A5 0.00389 -0.14158 0.00316 0.11024 22 A6 -0.01474 0.01197 -0.00022 0.11856 23 A7 0.00874 0.05084 -0.00599 0.13386 24 A8 -0.00746 -0.02047 -0.00297 0.13500 25 A9 -0.00090 -0.03037 -0.00016 0.15853 26 A10 -0.08118 0.16847 0.00068 0.15977 27 A11 -0.01084 -0.09665 0.00844 0.17698 28 A12 0.01124 0.06290 0.00622 0.21551 29 A13 0.02950 -0.01718 -0.00301 0.36021 30 A14 -0.00277 0.00702 -0.00023 0.36029 31 A15 0.01107 0.00159 -0.00032 0.36030 32 A16 -0.07406 -0.15992 -0.00132 0.36044 33 A17 -0.00784 -0.08031 0.00034 0.36058 34 A18 0.03084 0.08661 -0.00016 0.36058 35 A19 0.00049 0.03892 0.00030 0.36059 36 A20 -0.00072 -0.00860 0.00346 0.36158 37 A21 0.01003 0.01298 0.00005 0.36365 38 A22 -0.03641 0.05578 0.00153 0.36374 39 A23 0.01934 -0.02084 0.00049 0.40589 40 A24 0.01812 -0.03217 -0.00592 0.42735 41 A25 0.09014 0.21894 0.00090 0.44405 42 A26 0.01646 -0.01548 0.00578 0.45348 43 A27 -0.03603 -0.05299 0.000001000.00000 44 A28 -0.00544 0.05063 0.000001000.00000 45 A29 0.00577 -0.09470 0.000001000.00000 46 A30 -0.02008 0.00717 0.000001000.00000 47 D1 0.07531 -0.17542 0.000001000.00000 48 D2 0.06955 -0.17363 0.000001000.00000 49 D3 0.06600 -0.10515 0.000001000.00000 50 D4 0.06024 -0.10335 0.000001000.00000 51 D5 -0.01345 0.09285 0.000001000.00000 52 D6 -0.01921 0.09464 0.000001000.00000 53 D7 -0.03739 -0.06829 0.000001000.00000 54 D8 0.00850 -0.06421 0.000001000.00000 55 D9 0.04246 -0.02590 0.000001000.00000 56 D10 -0.10739 0.00335 0.000001000.00000 57 D11 -0.06150 0.00743 0.000001000.00000 58 D12 -0.02755 0.04574 0.000001000.00000 59 D13 -0.06057 0.09840 0.000001000.00000 60 D14 -0.01468 0.10248 0.000001000.00000 61 D15 0.01928 0.14079 0.000001000.00000 62 D16 0.06607 -0.04989 0.000001000.00000 63 D17 0.03562 -0.11953 0.000001000.00000 64 D18 -0.02561 0.04788 0.000001000.00000 65 D19 0.07159 -0.05127 0.000001000.00000 66 D20 0.04115 -0.12092 0.000001000.00000 67 D21 -0.02008 0.04650 0.000001000.00000 68 D22 -0.01151 -0.15071 0.000001000.00000 69 D23 0.02519 0.03415 0.000001000.00000 70 D24 0.06832 0.04775 0.000001000.00000 71 D25 -0.11502 -0.15134 0.000001000.00000 72 D26 -0.07833 0.03352 0.000001000.00000 73 D27 -0.03520 0.04712 0.000001000.00000 74 D28 -0.06474 -0.15820 0.000001000.00000 75 D29 -0.02805 0.02666 0.000001000.00000 76 D30 0.01509 0.04026 0.000001000.00000 77 D31 -0.08291 -0.12949 0.000001000.00000 78 D32 -0.09208 -0.14267 0.000001000.00000 79 D33 0.00836 0.21307 0.000001000.00000 80 D34 -0.00081 0.19988 0.000001000.00000 81 D35 -0.04479 -0.01678 0.000001000.00000 82 D36 -0.05396 -0.02996 0.000001000.00000 83 D37 -0.09112 -0.11623 0.000001000.00000 84 D38 0.00084 -0.01070 0.000001000.00000 85 D39 -0.08458 -0.16252 0.000001000.00000 86 D40 -0.08182 -0.10189 0.000001000.00000 87 D41 0.01013 0.00365 0.000001000.00000 88 D42 -0.07529 -0.14817 0.000001000.00000 RFO step: Lambda0=3.574480733D-02 Lambda=-2.29131547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.11925178 RMS(Int)= 0.01098781 Iteration 2 RMS(Cart)= 0.01321659 RMS(Int)= 0.00297304 Iteration 3 RMS(Cart)= 0.00014779 RMS(Int)= 0.00297172 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00297172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68481 0.00299 0.00000 -0.03759 -0.03828 2.64653 R2 6.24193 -0.00265 0.00000 0.04072 0.04290 6.28483 R3 2.03618 -0.00155 0.00000 -0.00254 -0.00254 2.03364 R4 2.01702 0.00097 0.00000 -0.00109 -0.00109 2.01593 R5 2.57309 -0.00222 0.00000 0.02790 0.03019 2.60328 R6 2.03201 0.00082 0.00000 0.00297 0.00297 2.03498 R7 7.78662 -0.03234 0.00000 0.15644 0.15426 7.94088 R8 2.03300 -0.00243 0.00000 -0.00426 -0.00426 2.02874 R9 2.02309 0.00223 0.00000 0.00308 0.00308 2.02618 R10 2.66304 0.00937 0.00000 -0.01501 -0.01358 2.64946 R11 2.01658 0.00025 0.00000 -0.00048 -0.00048 2.01611 R12 2.03587 -0.00154 0.00000 -0.00250 -0.00250 2.03337 R13 2.56243 -0.00882 0.00000 0.03227 0.03063 2.59306 R14 2.03056 0.00099 0.00000 0.00153 0.00153 2.03209 R15 2.02141 0.00332 0.00000 0.00651 0.00651 2.02792 R16 2.03001 -0.00227 0.00000 -0.00429 -0.00429 2.02572 A1 1.06492 0.00184 0.00000 -0.02714 -0.02467 1.04025 A2 1.98372 0.00121 0.00000 0.00397 0.00143 1.98515 A3 2.19597 -0.00291 0.00000 0.05518 0.04765 2.24362 A4 2.18126 -0.00600 0.00000 0.02790 0.02355 2.20481 A5 1.80086 0.00499 0.00000 -0.11301 -0.10594 1.69492 A6 2.03209 0.00053 0.00000 0.00769 0.00173 2.03382 A7 2.20787 0.00204 0.00000 0.05857 0.05954 2.26741 A8 2.03271 -0.00278 0.00000 -0.03486 -0.03567 1.99704 A9 2.04007 0.00079 0.00000 -0.02357 -0.02373 2.01634 A10 0.86631 -0.01381 0.00000 0.06221 0.06425 0.93056 A11 2.11621 0.01009 0.00000 -0.02358 -0.02497 2.09124 A12 2.11895 -0.00706 0.00000 0.01658 0.01590 2.13484 A13 2.31422 0.00451 0.00000 0.01720 0.02089 2.33511 A14 1.70532 -0.00191 0.00000 -0.01590 -0.01974 1.68558 A15 2.02603 -0.00089 0.00000 -0.00498 -0.00483 2.02121 A16 0.89745 0.00874 0.00000 -0.08637 -0.08026 0.81719 A17 1.76916 -0.00051 0.00000 -0.08936 -0.08374 1.68542 A18 2.21594 -0.00375 0.00000 0.06301 0.05997 2.27591 A19 2.22580 -0.00302 0.00000 0.01761 0.00498 2.23078 A20 1.96819 0.00079 0.00000 0.00651 0.00733 1.97552 A21 2.06837 0.00098 0.00000 0.01033 0.00778 2.07615 A22 2.18732 -0.00043 0.00000 0.03552 0.03808 2.22540 A23 2.03884 -0.00343 0.00000 -0.03053 -0.03176 2.00707 A24 2.04193 0.00401 0.00000 0.00015 -0.00162 2.04031 A25 1.11016 -0.01605 0.00000 0.05558 0.05699 1.16715 A26 1.56800 -0.00112 0.00000 -0.01276 -0.01192 1.55607 A27 2.27128 0.00728 0.00000 0.01271 0.00994 2.28122 A28 2.08428 -0.00571 0.00000 0.00717 0.00681 2.09108 A29 2.12429 0.01073 0.00000 0.00352 0.00224 2.12653 A30 2.04145 -0.00264 0.00000 -0.02338 -0.02314 2.01831 D1 1.49590 0.00709 0.00000 -0.18639 -0.18235 1.31355 D2 -1.56635 0.00628 0.00000 -0.18719 -0.18298 -1.74933 D3 -2.72407 0.00002 0.00000 -0.16100 -0.16007 -2.88414 D4 0.49687 -0.00079 0.00000 -0.16180 -0.16070 0.33617 D5 0.00350 -0.00297 0.00000 0.02384 0.02716 0.03066 D6 -3.05875 -0.00379 0.00000 0.02304 0.02653 -3.03222 D7 -2.68650 -0.00123 0.00000 -0.13873 -0.13994 -2.82644 D8 1.44381 -0.00055 0.00000 -0.13635 -0.13654 1.30727 D9 -0.75900 -0.00004 0.00000 -0.09706 -0.09675 -0.85575 D10 1.85271 -0.00656 0.00000 -0.11495 -0.11530 1.73740 D11 -0.30017 -0.00588 0.00000 -0.11257 -0.11191 -0.41207 D12 -2.50299 -0.00538 0.00000 -0.07329 -0.07211 -2.57509 D13 -0.52446 -0.00728 0.00000 -0.01538 -0.01710 -0.54155 D14 -2.67733 -0.00660 0.00000 -0.01300 -0.01370 -2.69103 D15 1.40304 -0.00609 0.00000 0.02628 0.02610 1.42913 D16 -0.94883 0.00174 0.00000 -0.03218 -0.02697 -0.97580 D17 -3.07027 0.00468 0.00000 -0.08155 -0.08003 3.13289 D18 0.30390 -0.00633 0.00000 -0.01845 -0.01595 0.28796 D19 2.11312 0.00241 0.00000 -0.03181 -0.02676 2.08636 D20 -0.00831 0.00535 0.00000 -0.08118 -0.07982 -0.08813 D21 -2.91733 -0.00566 0.00000 -0.01808 -0.01574 -2.93306 D22 -2.56835 0.00042 0.00000 -0.25334 -0.25795 -2.82630 D23 -0.31022 -0.00663 0.00000 -0.11819 -0.11476 -0.42498 D24 2.12478 -0.01013 0.00000 -0.14991 -0.14902 1.97576 D25 -0.85364 0.00155 0.00000 -0.25201 -0.25650 -1.11014 D26 1.40449 -0.00550 0.00000 -0.11685 -0.11332 1.29117 D27 -2.44369 -0.00900 0.00000 -0.14857 -0.14758 -2.59127 D28 1.53129 0.00241 0.00000 -0.26437 -0.27029 1.26101 D29 -2.49376 -0.00464 0.00000 -0.12921 -0.12710 -2.62087 D30 -0.05876 -0.00814 0.00000 -0.16093 -0.16136 -0.22012 D31 1.24649 0.00598 0.00000 -0.10870 -0.11163 1.13486 D32 -1.70297 0.00458 0.00000 -0.14042 -0.14319 -1.84616 D33 -0.02498 -0.00559 0.00000 0.14877 0.14729 0.12232 D34 -2.97444 -0.00699 0.00000 0.11705 0.11573 -2.85871 D35 -2.94300 0.00085 0.00000 -0.03462 -0.03418 -2.97718 D36 0.39072 -0.00055 0.00000 -0.06634 -0.06574 0.32498 D37 -1.05202 0.00644 0.00000 -0.07086 -0.07355 -1.12557 D38 0.23140 -0.00295 0.00000 -0.05198 -0.05246 0.17893 D39 3.09082 0.00652 0.00000 -0.10844 -0.10994 2.98089 D40 1.89714 0.00710 0.00000 -0.04211 -0.04433 1.85281 D41 -3.10263 -0.00228 0.00000 -0.02324 -0.02324 -3.12587 D42 -0.24321 0.00718 0.00000 -0.07969 -0.08071 -0.32392 Item Value Threshold Converged? Maximum Force 0.032335 0.000450 NO RMS Force 0.006302 0.000300 NO Maximum Displacement 0.535968 0.001800 NO RMS Displacement 0.126045 0.001200 NO Predicted change in Energy= 6.510848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683869 -0.047214 -0.193086 2 6 0 -1.131656 -0.421589 1.038277 3 6 0 -0.494874 0.343489 1.990610 4 6 0 0.553213 -0.001829 -2.064038 5 6 0 1.244168 0.446146 -0.929316 6 6 0 1.613303 -0.289523 0.168604 7 1 0 -2.334693 -0.790411 -0.619936 8 1 0 -1.155100 -1.480393 1.233268 9 1 0 1.370308 1.512149 -0.865523 10 1 0 1.520828 -1.358502 0.150170 11 1 0 2.264951 0.106783 0.921866 12 1 0 -1.696067 0.916311 -0.650794 13 1 0 -0.136560 -0.115915 2.892332 14 1 0 -0.566420 1.413159 2.008287 15 1 0 0.108731 -0.958438 -2.223921 16 1 0 0.523307 0.725472 -2.856466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400482 0.000000 3 C 2.516920 1.377597 0.000000 4 C 2.916686 3.555186 4.202131 0.000000 5 C 3.059222 3.204517 3.400114 1.402032 0.000000 6 C 3.325789 2.882460 2.857415 2.488221 1.372187 7 H 1.076157 2.081586 3.389044 3.323747 3.799083 8 H 2.089996 1.076865 2.082309 3.997088 3.760958 9 H 3.494536 3.691019 3.605852 2.096715 1.075334 10 H 3.479566 2.949951 3.216683 2.771201 2.120987 11 H 4.106094 3.439429 2.968986 3.443467 2.141037 12 H 1.066784 2.227442 2.957704 2.810606 2.990587 13 H 3.452345 2.126305 1.073565 5.005438 4.102111 14 H 2.868349 2.150979 1.072206 4.454167 3.583693 15 H 2.857977 3.531105 4.452149 1.066878 2.222178 16 H 3.544328 4.384481 4.967570 1.076013 2.076432 6 7 8 9 10 6 C 0.000000 7 H 4.057013 0.000000 8 H 3.196206 2.302581 0.000000 9 H 2.091528 4.369110 4.442737 0.000000 10 H 1.073129 3.972509 2.889385 3.048758 0.000000 11 H 1.071965 4.933441 3.783232 2.443399 1.815571 12 H 3.616266 1.822552 3.096212 3.131100 4.020539 13 H 3.242045 4.197948 2.377335 4.363796 3.436628 14 H 3.321860 3.858765 3.052842 3.466915 3.935900 15 H 2.904368 2.927682 3.717776 3.088790 2.791124 16 H 3.371847 3.932955 4.940528 2.302200 3.791814 11 12 13 14 15 11 H 0.000000 12 H 4.338002 0.000000 13 H 3.114416 4.006407 0.000000 14 H 3.302058 2.931497 1.817796 0.000000 15 H 3.959792 3.040841 5.190959 4.898152 0.000000 16 H 4.206173 3.134810 5.847396 5.032518 1.845953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807958 -1.501025 0.081422 2 6 0 1.521262 -0.369245 -0.332850 3 6 0 1.905203 0.744124 0.381833 4 6 0 -2.003627 -0.736415 -0.050556 5 6 0 -1.486317 0.505504 0.344062 6 6 0 -0.761729 1.388467 -0.416363 7 1 0 0.862294 -2.324294 -0.609512 8 1 0 1.743147 -0.343744 -1.386299 9 1 0 -1.554621 0.712339 1.397104 10 1 0 -0.675232 1.234907 -1.474921 11 1 0 -0.532746 2.377035 -0.070806 12 1 0 0.395113 -1.711789 1.042237 13 1 0 2.462273 1.523550 -0.102636 14 1 0 1.911458 0.763074 1.453853 15 1 0 -1.837912 -1.251757 -0.969897 16 1 0 -2.670284 -1.167779 0.675595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6883454 2.4494843 1.8145321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9323434294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.018595 0.016126 0.008926 Ang= 3.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723346. 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(RHF) = -231.531281898 A.U. after 16 cycles NFock= 16 Conv=0.13D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002641975 -0.015521309 0.013291942 2 6 -0.010352284 0.008847665 -0.022927273 3 6 0.011187189 -0.007525332 -0.020982106 4 6 -0.001654523 0.023878080 0.038550961 5 6 -0.014247094 -0.012154183 -0.009515237 6 6 0.001333327 0.002473710 0.010452881 7 1 0.004057672 0.002856436 -0.009155502 8 1 -0.003082141 -0.000226563 0.001951786 9 1 0.010797268 -0.000079038 -0.005122494 10 1 -0.003664709 0.000247336 0.002887286 11 1 -0.001008553 0.002394733 -0.001590149 12 1 -0.002527637 0.006229681 0.011317433 13 1 0.001487109 -0.000170091 -0.001728057 14 1 0.005338458 0.000708296 -0.005989772 15 1 0.012912383 -0.007184345 0.000992773 16 1 -0.013218441 -0.004775079 -0.002434472 ------------------------------------------------------------------- Cartesian Forces: Max 0.038550961 RMS 0.010544652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033658187 RMS 0.005313559 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05175 -0.00637 0.01117 0.01910 0.02051 Eigenvalues --- 0.02235 0.02365 0.02594 0.02746 0.02905 Eigenvalues --- 0.03093 0.03444 0.03958 0.04210 0.06433 Eigenvalues --- 0.06971 0.08569 0.09758 0.10981 0.11029 Eigenvalues --- 0.11366 0.12041 0.13274 0.14058 0.15944 Eigenvalues --- 0.16071 0.18388 0.21507 0.36023 0.36030 Eigenvalues --- 0.36030 0.36044 0.36058 0.36058 0.36059 Eigenvalues --- 0.36163 0.36365 0.36374 0.40801 0.43262 Eigenvalues --- 0.44327 0.455291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D22 D1 D28 A25 1 0.34860 -0.23715 -0.23702 -0.23521 0.23446 D2 A10 D32 D25 D33 1 -0.22243 0.21363 -0.20457 -0.20009 0.18943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03572 -0.08913 -0.00789 -0.05175 2 R2 -0.64851 0.02184 -0.03100 -0.00637 3 R3 0.00212 0.00363 0.00016 0.01117 4 R4 0.00273 -0.00492 -0.00280 0.01910 5 R5 -0.04408 0.05617 0.00003 0.02051 6 R6 0.00000 0.00163 0.00374 0.02235 7 R7 0.64077 0.34860 -0.00414 0.02365 8 R8 -0.00125 0.00342 0.00811 0.02594 9 R9 -0.00079 -0.00551 0.00302 0.02746 10 R10 -0.03884 -0.06581 0.00456 0.02905 11 R11 -0.00029 -0.00132 -0.00161 0.03093 12 R12 -0.00148 0.00223 -0.00501 0.03444 13 R13 0.04567 0.07809 0.00510 0.03958 14 R14 0.00016 -0.00064 -0.00138 0.04210 15 R15 0.00212 -0.00629 0.00504 0.06433 16 R16 0.00252 0.00268 0.00837 0.06971 17 A1 0.10406 -0.07444 0.00415 0.08569 18 A2 0.00018 -0.01130 0.00151 0.09758 19 A3 -0.00381 0.05115 -0.00082 0.10981 20 A4 -0.02088 0.07285 -0.00100 0.11029 21 A5 -0.00600 -0.13280 -0.00140 0.11366 22 A6 -0.01303 0.00531 -0.00243 0.12041 23 A7 -0.00765 0.03731 -0.00418 0.13274 24 A8 0.00140 -0.01017 -0.00355 0.14058 25 A9 0.00666 -0.02793 0.00242 0.15944 26 A10 -0.08391 0.21363 0.00598 0.16071 27 A11 -0.00863 -0.10145 0.02343 0.18388 28 A12 0.01180 0.04931 0.00340 0.21507 29 A13 0.02318 -0.01148 0.00016 0.36023 30 A14 0.00293 -0.02157 0.00011 0.36030 31 A15 0.01229 0.00575 0.00001 0.36030 32 A16 -0.06901 -0.17504 -0.00135 0.36044 33 A17 0.00482 -0.06089 -0.00026 0.36058 34 A18 0.02278 0.09699 -0.00015 0.36058 35 A19 -0.00958 -0.00843 -0.00022 0.36059 36 A20 0.00321 0.01113 0.00009 0.36163 37 A21 0.00781 0.00524 0.00000 0.36365 38 A22 -0.02859 0.05577 0.00090 0.36374 39 A23 0.01654 -0.01551 -0.00957 0.40801 40 A24 0.01295 -0.03699 0.00526 0.43262 41 A25 0.09148 0.23446 -0.01666 0.44327 42 A26 0.01517 -0.02777 -0.01073 0.45529 43 A27 -0.03547 -0.03898 0.000001000.00000 44 A28 -0.00303 0.03890 0.000001000.00000 45 A29 -0.00101 -0.09734 0.000001000.00000 46 A30 -0.01980 0.00689 0.000001000.00000 47 D1 0.07887 -0.23702 0.000001000.00000 48 D2 0.07192 -0.22243 0.000001000.00000 49 D3 0.07236 -0.15973 0.000001000.00000 50 D4 0.06542 -0.14514 0.000001000.00000 51 D5 -0.01971 0.08488 0.000001000.00000 52 D6 -0.02666 0.09947 0.000001000.00000 53 D7 -0.02073 -0.12057 0.000001000.00000 54 D8 0.01771 -0.10930 0.000001000.00000 55 D9 0.05041 -0.06878 0.000001000.00000 56 D10 -0.09929 -0.02152 0.000001000.00000 57 D11 -0.06085 -0.01025 0.000001000.00000 58 D12 -0.02815 0.03026 0.000001000.00000 59 D13 -0.05706 0.05557 0.000001000.00000 60 D14 -0.01862 0.06684 0.000001000.00000 61 D15 0.01409 0.10736 0.000001000.00000 62 D16 0.05368 -0.03965 0.000001000.00000 63 D17 0.03540 -0.11588 0.000001000.00000 64 D18 -0.02891 0.07098 0.000001000.00000 65 D19 0.06049 -0.05368 0.000001000.00000 66 D20 0.04220 -0.12991 0.000001000.00000 67 D21 -0.02210 0.05695 0.000001000.00000 68 D22 -0.01348 -0.23715 0.000001000.00000 69 D23 0.02403 -0.02384 0.000001000.00000 70 D24 0.06918 0.00749 0.000001000.00000 71 D25 -0.11290 -0.20009 0.000001000.00000 72 D26 -0.07539 0.01323 0.000001000.00000 73 D27 -0.03024 0.04455 0.000001000.00000 74 D28 -0.05965 -0.23521 0.000001000.00000 75 D29 -0.02213 -0.02190 0.000001000.00000 76 D30 0.02301 0.00943 0.000001000.00000 77 D31 -0.07609 -0.18369 0.000001000.00000 78 D32 -0.08473 -0.20457 0.000001000.00000 79 D33 0.00246 0.18943 0.000001000.00000 80 D34 -0.00619 0.16855 0.000001000.00000 81 D35 -0.03893 -0.03796 0.000001000.00000 82 D36 -0.04758 -0.05884 0.000001000.00000 83 D37 -0.08281 -0.11523 0.000001000.00000 84 D38 0.00370 -0.00804 0.000001000.00000 85 D39 -0.08307 -0.18566 0.000001000.00000 86 D40 -0.07383 -0.09210 0.000001000.00000 87 D41 0.01268 0.01509 0.000001000.00000 88 D42 -0.07409 -0.16253 0.000001000.00000 RFO step: Lambda0=1.175567028D-03 Lambda=-3.81708401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.06412053 RMS(Int)= 0.00839963 Iteration 2 RMS(Cart)= 0.01282773 RMS(Int)= 0.00039424 Iteration 3 RMS(Cart)= 0.00002664 RMS(Int)= 0.00039389 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64653 -0.01581 0.00000 -0.02560 -0.02559 2.62093 R2 6.28483 -0.00356 0.00000 -0.05276 -0.05247 6.23236 R3 2.03364 -0.00080 0.00000 -0.00273 -0.00273 2.03092 R4 2.01593 0.00080 0.00000 0.00281 0.00281 2.01874 R5 2.60328 0.00675 0.00000 0.01022 0.01051 2.61380 R6 2.03498 0.00064 0.00000 0.00132 0.00132 2.03630 R7 7.94088 -0.03366 0.00000 -0.27932 -0.27973 7.66115 R8 2.02874 -0.00088 0.00000 -0.00168 -0.00168 2.02707 R9 2.02618 0.00025 0.00000 0.00087 0.00087 2.02705 R10 2.64946 -0.00761 0.00000 -0.01086 -0.01059 2.63887 R11 2.01611 0.00091 0.00000 0.00352 0.00352 2.01963 R12 2.03337 -0.00107 0.00000 -0.00281 -0.00281 2.03056 R13 2.59306 0.00708 0.00000 0.01472 0.01465 2.60771 R14 2.03209 0.00088 0.00000 0.00199 0.00199 2.03407 R15 2.02792 0.00002 0.00000 0.00028 0.00028 2.02820 R16 2.02572 -0.00085 0.00000 -0.00139 -0.00139 2.02433 A1 1.04025 -0.00705 0.00000 -0.04125 -0.04037 0.99987 A2 1.98515 0.00597 0.00000 0.01120 0.01154 1.99669 A3 2.24362 -0.00580 0.00000 -0.00870 -0.00962 2.23400 A4 2.20481 0.00211 0.00000 0.02695 0.02658 2.23139 A5 1.69492 0.00081 0.00000 -0.01369 -0.01394 1.68098 A6 2.03382 0.00019 0.00000 0.00386 0.00387 2.03769 A7 2.26741 -0.00174 0.00000 -0.00404 -0.00342 2.26399 A8 1.99704 0.00142 0.00000 0.00429 0.00391 2.00095 A9 2.01634 0.00035 0.00000 -0.00146 -0.00186 2.01448 A10 0.93056 0.00439 0.00000 0.03293 0.03248 0.96304 A11 2.09124 0.00046 0.00000 -0.00021 -0.00035 2.09090 A12 2.13484 -0.00345 0.00000 -0.00912 -0.00890 2.12594 A13 2.33511 -0.00273 0.00000 0.00287 0.00276 2.33787 A14 1.68558 -0.00445 0.00000 -0.01925 -0.01892 1.66666 A15 2.02121 0.00344 0.00000 0.00450 0.00431 2.02552 A16 0.81719 -0.00258 0.00000 -0.01773 -0.01715 0.80004 A17 1.68542 -0.00078 0.00000 -0.00598 -0.00674 1.67868 A18 2.27591 0.00273 0.00000 0.02331 0.02362 2.29954 A19 2.23078 -0.00590 0.00000 -0.01386 -0.01412 2.21666 A20 1.97552 0.00687 0.00000 0.01128 0.01163 1.98715 A21 2.07615 -0.00105 0.00000 0.00229 0.00217 2.07832 A22 2.22540 0.00070 0.00000 -0.00071 -0.00076 2.22464 A23 2.00707 0.00021 0.00000 0.00196 0.00212 2.00919 A24 2.04031 -0.00063 0.00000 -0.00064 -0.00075 2.03956 A25 1.16715 0.00060 0.00000 -0.01264 -0.01303 1.15412 A26 1.55607 -0.00348 0.00000 -0.00474 -0.00405 1.55203 A27 2.28122 0.00063 0.00000 0.02715 0.02651 2.30773 A28 2.09108 -0.00275 0.00000 -0.00642 -0.00640 2.08468 A29 2.12653 0.00193 0.00000 0.00422 0.00445 2.13097 A30 2.01831 0.00122 0.00000 -0.00188 -0.00212 2.01619 D1 1.31355 -0.00343 0.00000 -0.10166 -0.10170 1.21185 D2 -1.74933 -0.00391 0.00000 -0.08175 -0.08172 -1.83104 D3 -2.88414 -0.00472 0.00000 -0.08198 -0.08191 -2.96605 D4 0.33617 -0.00520 0.00000 -0.06208 -0.06192 0.27424 D5 0.03066 -0.00250 0.00000 -0.04657 -0.04701 -0.01635 D6 -3.03222 -0.00299 0.00000 -0.02667 -0.02703 -3.05925 D7 -2.82644 -0.00211 0.00000 -0.06555 -0.06582 -2.89225 D8 1.30727 -0.00063 0.00000 -0.06453 -0.06467 1.24260 D9 -0.85575 0.00083 0.00000 -0.07221 -0.07267 -0.92842 D10 1.73740 -0.00441 0.00000 -0.04040 -0.04032 1.69708 D11 -0.41207 -0.00294 0.00000 -0.03938 -0.03918 -0.45125 D12 -2.57509 -0.00147 0.00000 -0.04705 -0.04717 -2.62227 D13 -0.54155 -0.00724 0.00000 -0.05276 -0.05229 -0.59384 D14 -2.69103 -0.00576 0.00000 -0.05174 -0.05114 -2.74217 D15 1.42913 -0.00430 0.00000 -0.05941 -0.05913 1.37000 D16 -0.97580 -0.00346 0.00000 0.00473 0.00499 -0.97081 D17 3.13289 -0.00059 0.00000 -0.00500 -0.00500 3.12789 D18 0.28796 -0.00297 0.00000 0.01373 0.01341 0.30137 D19 2.08636 -0.00294 0.00000 -0.01514 -0.01491 2.07146 D20 -0.08813 -0.00007 0.00000 -0.02487 -0.02490 -0.11303 D21 -2.93306 -0.00245 0.00000 -0.00615 -0.00649 -2.93955 D22 -2.82630 -0.00101 0.00000 -0.10536 -0.10505 -2.93135 D23 -0.42498 -0.00735 0.00000 -0.10501 -0.10438 -0.52937 D24 1.97576 -0.00722 0.00000 -0.08372 -0.08329 1.89247 D25 -1.11014 0.00512 0.00000 -0.07911 -0.07926 -1.18941 D26 1.29117 -0.00122 0.00000 -0.07877 -0.07860 1.21258 D27 -2.59127 -0.00109 0.00000 -0.05748 -0.05750 -2.64877 D28 1.26101 0.00152 0.00000 -0.09648 -0.09637 1.16463 D29 -2.62087 -0.00483 0.00000 -0.09614 -0.09571 -2.71657 D30 -0.22012 -0.00469 0.00000 -0.07484 -0.07461 -0.29474 D31 1.13486 -0.00144 0.00000 -0.05497 -0.05576 1.07910 D32 -1.84616 -0.00354 0.00000 -0.05962 -0.06042 -1.90658 D33 0.12232 -0.00538 0.00000 -0.03825 -0.03882 0.08349 D34 -2.85871 -0.00747 0.00000 -0.04290 -0.04348 -2.90219 D35 -2.97718 -0.00316 0.00000 -0.03021 -0.03056 -3.00774 D36 0.32498 -0.00526 0.00000 -0.03486 -0.03522 0.28976 D37 -1.12557 0.00078 0.00000 0.00735 0.00624 -1.11933 D38 0.17893 -0.00166 0.00000 -0.00394 -0.00439 0.17454 D39 2.98089 -0.00007 0.00000 -0.01851 -0.01875 2.96214 D40 1.85281 0.00299 0.00000 0.01228 0.01120 1.86401 D41 -3.12587 0.00054 0.00000 0.00099 0.00056 -3.12530 D42 -0.32392 0.00213 0.00000 -0.01358 -0.01379 -0.33771 Item Value Threshold Converged? Maximum Force 0.033658 0.000450 NO RMS Force 0.005314 0.000300 NO Maximum Displacement 0.264971 0.001800 NO RMS Displacement 0.072100 0.001200 NO Predicted change in Energy=-1.759186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693441 -0.028643 -0.213651 2 6 0 -1.127405 -0.433209 0.986152 3 6 0 -0.406505 0.296716 1.913862 4 6 0 0.532408 -0.021104 -2.017193 5 6 0 1.203854 0.463265 -0.892668 6 6 0 1.566732 -0.241850 0.236655 7 1 0 -2.345807 -0.754412 -0.663861 8 1 0 -1.192146 -1.491332 1.179343 9 1 0 1.326755 1.532082 -0.859036 10 1 0 1.475552 -1.311227 0.242932 11 1 0 2.219287 0.170051 0.979648 12 1 0 -1.688563 0.947795 -0.646954 13 1 0 -0.048633 -0.180010 2.805657 14 1 0 -0.426203 1.369105 1.928343 15 1 0 0.129153 -1.001498 -2.152922 16 1 0 0.474532 0.683966 -2.825975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386938 0.000000 3 C 2.507663 1.383161 0.000000 4 C 2.864825 3.456138 4.054104 0.000000 5 C 3.016182 3.125444 3.240001 1.396428 0.000000 6 C 3.298023 2.802988 2.645135 2.489655 1.379941 7 H 1.074715 2.076106 3.392701 3.263950 3.759679 8 H 2.081151 1.077561 2.086592 3.918354 3.722162 9 H 3.460342 3.645544 3.495609 2.093968 1.076386 10 H 3.449058 2.845817 2.986574 2.768050 2.124200 11 H 4.095470 3.400634 2.789907 3.444293 2.150033 12 H 1.068273 2.211133 2.936896 2.783708 2.942996 13 H 3.441587 2.130366 1.072678 4.860323 3.957289 14 H 2.854422 2.151219 1.072667 4.291721 3.381677 15 H 2.833561 3.428655 4.302444 1.068742 2.211053 16 H 3.468740 4.283293 4.836554 1.074525 2.078052 6 7 8 9 10 6 C 0.000000 7 H 4.047420 0.000000 8 H 3.171951 2.295950 0.000000 9 H 2.098801 4.330573 4.431804 0.000000 10 H 1.073276 3.966750 2.833004 3.053012 0.000000 11 H 1.071227 4.939214 3.799729 2.456115 1.813857 12 H 3.576726 1.824764 3.087253 3.078719 3.988321 13 H 3.035293 4.200536 2.381614 4.272344 3.189099 14 H 3.070631 3.861829 3.054467 3.296803 3.693435 15 H 2.890290 2.898928 3.617977 3.086652 2.765653 16 H 3.380790 3.833795 4.853073 2.305306 3.794869 11 12 13 14 15 11 H 0.000000 12 H 4.303721 0.000000 13 H 2.932629 3.985203 0.000000 14 H 3.055548 2.898830 1.819888 0.000000 15 H 3.943879 3.061336 5.029310 4.752358 0.000000 16 H 4.217943 3.081675 5.721490 4.887155 1.847452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783196 -1.521060 0.126172 2 6 0 1.478275 -0.405651 -0.316912 3 6 0 1.790982 0.764080 0.351729 4 6 0 -1.956910 -0.715167 -0.096478 5 6 0 -1.438826 0.507867 0.334552 6 6 0 -0.668600 1.395024 -0.389286 7 1 0 0.825064 -2.363698 -0.539576 8 1 0 1.740101 -0.425215 -1.361997 9 1 0 -1.547188 0.704451 1.387271 10 1 0 -0.545186 1.247049 -1.445124 11 1 0 -0.449705 2.381191 -0.032792 12 1 0 0.362357 -1.692534 1.092970 13 1 0 2.354033 1.528929 -0.146886 14 1 0 1.746932 0.833012 1.421272 15 1 0 -1.780304 -1.193396 -1.035795 16 1 0 -2.634807 -1.170347 0.601999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6562383 2.6439801 1.9029819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5875954552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.003515 0.006659 0.003916 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723602. 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(RHF) = -231.549801091 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003697188 -0.014820098 0.015432609 2 6 -0.018206476 0.003997032 -0.024205934 3 6 0.022943374 -0.004432434 -0.026006521 4 6 0.003991212 0.023372944 0.041917302 5 6 -0.015260598 -0.009485183 -0.020037044 6 6 -0.009572153 0.001270436 0.022038799 7 1 0.002775322 0.002791602 -0.008715611 8 1 -0.003156686 0.000388161 0.002250014 9 1 0.010281277 -0.000895782 -0.004496033 10 1 -0.001662959 0.000460924 0.002002965 11 1 0.001912218 0.002388462 -0.003294561 12 1 -0.002153131 0.004393268 0.010388218 13 1 0.000929132 -0.000203240 -0.000895807 14 1 0.003636524 -0.000068016 -0.004405432 15 1 0.011989229 -0.004677449 0.000796166 16 1 -0.012143474 -0.004480627 -0.002769129 ------------------------------------------------------------------- Cartesian Forces: Max 0.041917302 RMS 0.012091684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035074488 RMS 0.006354777 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06657 -0.00445 0.01084 0.02008 0.02072 Eigenvalues --- 0.02136 0.02459 0.02611 0.02703 0.02854 Eigenvalues --- 0.03075 0.03390 0.03882 0.04184 0.06529 Eigenvalues --- 0.07069 0.08477 0.09722 0.11065 0.11240 Eigenvalues --- 0.11478 0.12188 0.13288 0.14155 0.15932 Eigenvalues --- 0.16059 0.18110 0.21555 0.36023 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36058 0.36059 Eigenvalues --- 0.36164 0.36365 0.36374 0.40678 0.43286 Eigenvalues --- 0.44111 0.454781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D22 D28 D2 A10 1 0.28674 0.27324 0.26426 0.25265 -0.23593 D32 D25 D31 A25 D3 1 0.22708 0.21827 0.21652 -0.21327 0.19339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03835 0.09899 -0.02237 -0.06657 2 R2 -0.64470 0.03263 -0.03697 -0.00445 3 R3 0.00219 -0.00346 0.00059 0.01084 4 R4 0.00244 0.00462 -0.00433 0.02008 5 R5 -0.04150 -0.07062 -0.00311 0.02072 6 R6 -0.00005 -0.00126 0.00295 0.02136 7 R7 0.65213 -0.05872 -0.00022 0.02459 8 R8 -0.00123 -0.00320 0.01151 0.02611 9 R9 -0.00090 0.00538 0.00013 0.02703 10 R10 -0.04004 0.07390 -0.00198 0.02854 11 R11 -0.00057 0.00159 -0.00342 0.03075 12 R12 -0.00138 -0.00208 -0.00398 0.03390 13 R13 0.04301 -0.09367 0.00560 0.03882 14 R14 0.00005 0.00091 -0.00233 0.04184 15 R15 0.00202 0.00639 0.00364 0.06529 16 R16 0.00248 -0.00305 0.00581 0.07069 17 A1 0.10105 0.11255 0.00339 0.08477 18 A2 0.00034 -0.00579 0.00083 0.09722 19 A3 -0.00144 -0.02822 -0.00007 0.11065 20 A4 -0.01991 -0.09408 -0.00108 0.11240 21 A5 -0.00625 0.11386 -0.00137 0.11478 22 A6 -0.01260 -0.00250 -0.00149 0.12188 23 A7 -0.00855 -0.02784 -0.00347 0.13288 24 A8 0.00254 0.00423 -0.00253 0.14155 25 A9 0.00653 0.02609 0.00181 0.15932 26 A10 -0.08267 -0.23593 0.00698 0.16059 27 A11 -0.00872 0.10304 0.02420 0.18110 28 A12 0.01179 -0.04167 0.00590 0.21555 29 A13 0.02201 0.01124 -0.00007 0.36023 30 A14 0.00281 0.03361 -0.00003 0.36030 31 A15 0.01343 -0.00864 0.00006 0.36030 32 A16 -0.06812 0.17554 -0.00023 0.36045 33 A17 0.00527 0.05196 -0.00025 0.36058 34 A18 0.01952 -0.10215 -0.00006 0.36058 35 A19 -0.00896 0.02101 0.00022 0.36059 36 A20 0.00341 -0.02821 -0.00137 0.36164 37 A21 0.00738 -0.00101 0.00013 0.36365 38 A22 -0.02105 -0.05731 -0.00007 0.36374 39 A23 0.01252 0.01472 -0.00660 0.40678 40 A24 0.00933 0.04069 0.00722 0.43286 41 A25 0.08963 -0.21327 -0.01991 0.44111 42 A26 0.01403 0.02075 -0.01409 0.45478 43 A27 -0.03456 0.01628 0.000001000.00000 44 A28 -0.00133 -0.03339 0.000001000.00000 45 A29 -0.00296 0.09738 0.000001000.00000 46 A30 -0.01948 -0.00625 0.000001000.00000 47 D1 0.08147 0.28674 0.000001000.00000 48 D2 0.07430 0.25265 0.000001000.00000 49 D3 0.07232 0.19339 0.000001000.00000 50 D4 0.06514 0.15929 0.000001000.00000 51 D5 -0.01693 -0.04071 0.000001000.00000 52 D6 -0.02411 -0.07481 0.000001000.00000 53 D7 -0.01128 0.15629 0.000001000.00000 54 D8 0.02568 0.13918 0.000001000.00000 55 D9 0.05987 0.11612 0.000001000.00000 56 D10 -0.09381 0.03326 0.000001000.00000 57 D11 -0.05685 0.01615 0.000001000.00000 58 D12 -0.02266 -0.00691 0.000001000.00000 59 D13 -0.05117 -0.01373 0.000001000.00000 60 D14 -0.01421 -0.03084 0.000001000.00000 61 D15 0.01998 -0.05390 0.000001000.00000 62 D16 0.05126 0.02784 0.000001000.00000 63 D17 0.03755 0.10971 0.000001000.00000 64 D18 -0.02673 -0.08731 0.000001000.00000 65 D19 0.05829 0.06111 0.000001000.00000 66 D20 0.04458 0.14299 0.000001000.00000 67 D21 -0.01970 -0.05404 0.000001000.00000 68 D22 -0.01106 0.27324 0.000001000.00000 69 D23 0.02864 0.08081 0.000001000.00000 70 D24 0.07269 0.03499 0.000001000.00000 71 D25 -0.10686 0.21827 0.000001000.00000 72 D26 -0.06716 0.02584 0.000001000.00000 73 D27 -0.02310 -0.01998 0.000001000.00000 74 D28 -0.05489 0.26426 0.000001000.00000 75 D29 -0.01519 0.07182 0.000001000.00000 76 D30 0.02887 0.02600 0.000001000.00000 77 D31 -0.07295 0.21652 0.000001000.00000 78 D32 -0.08043 0.22708 0.000001000.00000 79 D33 0.00547 -0.12456 0.000001000.00000 80 D34 -0.00202 -0.11400 0.000001000.00000 81 D35 -0.03793 0.07065 0.000001000.00000 82 D36 -0.04542 0.08121 0.000001000.00000 83 D37 -0.07906 0.09881 0.000001000.00000 84 D38 0.00396 -0.00537 0.000001000.00000 85 D39 -0.07905 0.18499 0.000001000.00000 86 D40 -0.07127 0.08590 0.000001000.00000 87 D41 0.01175 -0.01828 0.000001000.00000 88 D42 -0.07126 0.17208 0.000001000.00000 RFO step: Lambda0=6.819539815D-03 Lambda=-4.34638407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04903452 RMS(Int)= 0.00842886 Iteration 2 RMS(Cart)= 0.01306059 RMS(Int)= 0.00032572 Iteration 3 RMS(Cart)= 0.00002768 RMS(Int)= 0.00032519 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 -0.01725 0.00000 0.00187 0.00158 2.62251 R2 6.23236 -0.00461 0.00000 -0.04621 -0.04581 6.18655 R3 2.03092 0.00008 0.00000 -0.00090 -0.00090 2.03001 R4 2.01874 -0.00021 0.00000 0.00131 0.00131 2.02006 R5 2.61380 0.01311 0.00000 0.00227 0.00187 2.61567 R6 2.03630 0.00021 0.00000 -0.00033 -0.00033 2.03597 R7 7.66115 -0.03507 0.00000 -0.28117 -0.28105 7.38009 R8 2.02707 -0.00034 0.00000 -0.00101 -0.00101 2.02606 R9 2.02705 -0.00019 0.00000 0.00111 0.00111 2.02815 R10 2.63887 -0.01256 0.00000 0.00052 0.00013 2.63900 R11 2.01963 -0.00033 0.00000 0.00029 0.00029 2.01992 R12 2.03056 -0.00020 0.00000 -0.00080 -0.00080 2.02976 R13 2.60771 0.01420 0.00000 0.00098 0.00078 2.60849 R14 2.03407 0.00014 0.00000 0.00020 0.00020 2.03427 R15 2.02820 -0.00031 0.00000 0.00100 0.00100 2.02920 R16 2.02433 -0.00020 0.00000 -0.00040 -0.00040 2.02392 A1 0.99987 -0.01209 0.00000 -0.02530 -0.02519 0.97469 A2 1.99669 0.00826 0.00000 0.01851 0.01839 2.01508 A3 2.23400 -0.00647 0.00000 -0.02270 -0.02254 2.21146 A4 2.23139 0.00569 0.00000 0.00780 0.00779 2.23918 A5 1.68098 0.00069 0.00000 0.03060 0.03041 1.71139 A6 2.03769 -0.00112 0.00000 -0.00218 -0.00286 2.03484 A7 2.26399 -0.00087 0.00000 -0.01472 -0.01518 2.24881 A8 2.00095 0.00131 0.00000 0.00780 0.00797 2.00892 A9 2.01448 -0.00049 0.00000 0.00578 0.00597 2.02044 A10 0.96304 0.01011 0.00000 -0.01675 -0.01735 0.94569 A11 2.09090 -0.00286 0.00000 0.01646 0.01670 2.10760 A12 2.12594 -0.00160 0.00000 -0.01502 -0.01523 2.11071 A13 2.33787 -0.00421 0.00000 -0.00134 -0.00100 2.33687 A14 1.66666 -0.00458 0.00000 -0.00647 -0.00648 1.66019 A15 2.02552 0.00386 0.00000 0.00440 0.00424 2.02976 A16 0.80004 -0.00817 0.00000 0.01736 0.01689 0.81693 A17 1.67868 0.00026 0.00000 0.01814 0.01935 1.69803 A18 2.29954 0.00451 0.00000 -0.01118 -0.01167 2.28786 A19 2.21666 -0.00714 0.00000 -0.01139 -0.01265 2.20400 A20 1.98715 0.00948 0.00000 0.01421 0.01483 2.00198 A21 2.07832 -0.00231 0.00000 -0.00500 -0.00545 2.07287 A22 2.22464 0.00304 0.00000 -0.00865 -0.00906 2.21557 A23 2.00919 -0.00045 0.00000 0.00305 0.00318 2.01237 A24 2.03956 -0.00240 0.00000 0.00399 0.00417 2.04374 A25 1.15412 0.00540 0.00000 -0.04922 -0.04891 1.10522 A26 1.55203 -0.00307 0.00000 0.00331 0.00288 1.55490 A27 2.30773 -0.00017 0.00000 0.02743 0.02743 2.33515 A28 2.08468 -0.00125 0.00000 -0.01072 -0.01106 2.07362 A29 2.13097 -0.00122 0.00000 0.01673 0.01722 2.14819 A30 2.01619 0.00149 0.00000 -0.00126 -0.00153 2.01466 D1 1.21185 -0.00799 0.00000 -0.00491 -0.00492 1.20693 D2 -1.83104 -0.00738 0.00000 0.00947 0.00956 -1.82148 D3 -2.96605 -0.00689 0.00000 -0.00813 -0.00835 -2.97440 D4 0.27424 -0.00628 0.00000 0.00625 0.00613 0.28038 D5 -0.01635 -0.00251 0.00000 -0.04864 -0.04847 -0.06483 D6 -3.05925 -0.00189 0.00000 -0.03426 -0.03399 -3.09324 D7 -2.89225 -0.00287 0.00000 0.00178 0.00208 -2.89018 D8 1.24260 -0.00144 0.00000 0.00045 0.00041 1.24301 D9 -0.92842 -0.00019 0.00000 -0.01770 -0.01780 -0.94622 D10 1.69708 -0.00264 0.00000 -0.00168 -0.00129 1.69580 D11 -0.45125 -0.00120 0.00000 -0.00301 -0.00295 -0.45420 D12 -2.62227 0.00004 0.00000 -0.02117 -0.02116 -2.64343 D13 -0.59384 -0.00644 0.00000 -0.03945 -0.03949 -0.63333 D14 -2.74217 -0.00500 0.00000 -0.04077 -0.04116 -2.78333 D15 1.37000 -0.00376 0.00000 -0.05893 -0.05937 1.31063 D16 -0.97081 -0.00396 0.00000 0.00888 0.00905 -0.96176 D17 3.12789 -0.00216 0.00000 0.02144 0.02173 -3.13357 D18 0.30137 -0.00062 0.00000 -0.00142 -0.00137 0.30000 D19 2.07146 -0.00450 0.00000 -0.00550 -0.00543 2.06603 D20 -0.11303 -0.00270 0.00000 0.00705 0.00725 -0.10578 D21 -2.93955 -0.00115 0.00000 -0.01581 -0.01585 -2.95540 D22 -2.93135 -0.00196 0.00000 0.01955 0.01933 -2.91201 D23 -0.52937 -0.00678 0.00000 -0.03905 -0.03902 -0.56838 D24 1.89247 -0.00518 0.00000 -0.03441 -0.03408 1.85839 D25 -1.18941 0.00473 0.00000 0.03043 0.03004 -1.15937 D26 1.21258 -0.00009 0.00000 -0.02817 -0.02832 1.18426 D27 -2.64877 0.00151 0.00000 -0.02353 -0.02338 -2.67215 D28 1.16463 0.00027 0.00000 0.02734 0.02704 1.19167 D29 -2.71657 -0.00456 0.00000 -0.03126 -0.03131 -2.74788 D30 -0.29474 -0.00295 0.00000 -0.02662 -0.02637 -0.32111 D31 1.07910 -0.00511 0.00000 0.00748 0.00721 1.08631 D32 -1.90658 -0.00634 0.00000 0.01974 0.01964 -1.88695 D33 0.08349 -0.00493 0.00000 -0.07532 -0.07501 0.00848 D34 -2.90219 -0.00616 0.00000 -0.06305 -0.06258 -2.96478 D35 -3.00774 -0.00584 0.00000 -0.02340 -0.02358 -3.03132 D36 0.28976 -0.00707 0.00000 -0.01113 -0.01115 0.27861 D37 -1.11933 -0.00037 0.00000 0.03994 0.04035 -1.07898 D38 0.17454 0.00024 0.00000 0.01583 0.01613 0.19067 D39 2.96214 -0.00272 0.00000 0.03128 0.03144 2.99358 D40 1.86401 0.00103 0.00000 0.02739 0.02762 1.89163 D41 -3.12530 0.00165 0.00000 0.00329 0.00340 -3.12190 D42 -0.33771 -0.00132 0.00000 0.01874 0.01871 -0.31900 Item Value Threshold Converged? Maximum Force 0.035074 0.000450 NO RMS Force 0.006355 0.000300 NO Maximum Displacement 0.231455 0.001800 NO RMS Displacement 0.060788 0.001200 NO Predicted change in Energy=-1.290029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655046 -0.019271 -0.265648 2 6 0 -1.093864 -0.436488 0.933068 3 6 0 -0.378172 0.301413 1.859977 4 6 0 0.461157 -0.026120 -1.940052 5 6 0 1.173806 0.460944 -0.842281 6 6 0 1.565679 -0.249992 0.274130 7 1 0 -2.302404 -0.730275 -0.744590 8 1 0 -1.143276 -1.497043 1.116229 9 1 0 1.295812 1.530030 -0.810583 10 1 0 1.473203 -1.319771 0.265156 11 1 0 2.222628 0.148617 1.020185 12 1 0 -1.671350 0.977804 -0.650706 13 1 0 0.006306 -0.159173 2.748533 14 1 0 -0.414468 1.374051 1.857972 15 1 0 0.107508 -1.026237 -2.071354 16 1 0 0.352052 0.671207 -2.749699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387773 0.000000 3 C 2.500305 1.384151 0.000000 4 C 2.698517 3.292615 3.905378 0.000000 5 C 2.926690 3.016551 3.120302 1.396496 0.000000 6 C 3.273784 2.746298 2.568563 2.484490 1.380351 7 H 1.074237 2.088400 3.398650 3.092287 3.675946 8 H 2.086936 1.077389 2.091170 3.752156 3.610865 9 H 3.377107 3.552192 3.382841 2.096175 1.076491 10 H 3.429139 2.795734 2.932453 2.749675 2.118255 11 H 4.088754 3.368837 2.737290 3.449104 2.160175 12 H 1.068968 2.200466 2.904021 2.686609 2.898061 13 H 3.444553 2.140839 1.072145 4.712475 3.826427 14 H 2.826684 2.143614 1.073253 4.141520 3.263088 15 H 2.716828 3.289020 4.177787 1.068897 2.204386 16 H 3.267371 4.108581 4.681782 1.074103 2.087518 6 7 8 9 10 6 C 0.000000 7 H 4.028713 0.000000 8 H 3.098823 2.322532 0.000000 9 H 2.101882 4.249764 4.338770 0.000000 10 H 1.073806 3.952505 2.757120 3.051237 0.000000 11 H 1.071013 4.935868 3.747897 2.473662 1.813249 12 H 3.583456 1.823342 3.086387 3.022344 4.000733 13 H 2.926186 4.225897 2.403300 4.145303 3.109009 14 H 3.011155 3.842632 3.053609 3.173417 3.654729 15 H 2.868817 2.766871 3.456415 3.088059 2.722235 16 H 3.386006 3.609813 4.677896 2.321299 3.782899 11 12 13 14 15 11 H 0.000000 12 H 4.317695 0.000000 13 H 2.827367 3.957533 0.000000 14 H 3.026194 2.833766 1.822340 0.000000 15 H 3.925764 3.032945 4.898301 4.633945 0.000000 16 H 4.240776 2.931540 5.571321 4.723577 1.844253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694351 -1.530216 0.119104 2 6 0 1.408387 -0.427573 -0.328383 3 6 0 1.741377 0.727775 0.357302 4 6 0 -1.864638 -0.701375 -0.096746 5 6 0 -1.372599 0.529793 0.341801 6 6 0 -0.616122 1.427245 -0.384623 7 1 0 0.695037 -2.378993 -0.539351 8 1 0 1.652050 -0.435993 -1.377823 9 1 0 -1.477886 0.718024 1.396466 10 1 0 -0.508139 1.276068 -1.442236 11 1 0 -0.380876 2.411642 -0.034349 12 1 0 0.322630 -1.692286 1.108169 13 1 0 2.297137 1.509144 -0.122372 14 1 0 1.695001 0.766165 1.428865 15 1 0 -1.718858 -1.132577 -1.063883 16 1 0 -2.520641 -1.195091 0.595787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993542 2.8709871 2.0118089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3643494245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003539 -0.000445 0.008965 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4723884. 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(RHF) = -231.561932985 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006509078 -0.011058882 0.011371133 2 6 -0.017825807 0.004327954 -0.015646054 3 6 0.019173539 -0.007212926 -0.029533828 4 6 0.001720597 0.019266801 0.041853874 5 6 -0.007617748 -0.009302199 -0.016874932 6 6 -0.012274863 0.003587384 0.015206516 7 1 0.002738164 0.002326224 -0.007241543 8 1 -0.002765479 0.000293128 0.001890425 9 1 0.008775183 -0.000784319 -0.004023930 10 1 -0.001313850 0.000344453 0.002710249 11 1 0.002234634 0.003503686 -0.003917505 12 1 -0.003507174 0.003496061 0.010017252 13 1 -0.000909777 -0.000929314 -0.000408686 14 1 0.004527953 -0.000178253 -0.003469203 15 1 0.011767030 -0.003739333 -0.000202766 16 1 -0.011231478 -0.003940467 -0.001731001 ------------------------------------------------------------------- Cartesian Forces: Max 0.041853874 RMS 0.010979056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031998704 RMS 0.005379199 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06336 0.00147 0.01081 0.02004 0.02072 Eigenvalues --- 0.02178 0.02440 0.02573 0.02762 0.02878 Eigenvalues --- 0.03027 0.03334 0.03736 0.04307 0.06499 Eigenvalues --- 0.07153 0.08542 0.09767 0.10979 0.11281 Eigenvalues --- 0.11550 0.12319 0.13367 0.13961 0.15910 Eigenvalues --- 0.16020 0.18086 0.21662 0.36023 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36058 0.36059 Eigenvalues --- 0.36164 0.36365 0.36375 0.41010 0.43127 Eigenvalues --- 0.44267 0.454811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D22 D2 D28 A10 1 0.30082 0.27016 0.25842 0.25452 -0.23026 D32 D31 D25 D3 A25 1 0.22161 0.21578 0.21543 0.20394 -0.19086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03704 0.09446 -0.02365 -0.06336 2 R2 -0.64138 0.06250 -0.03174 0.00147 3 R3 0.00213 -0.00327 0.00276 0.01081 4 R4 0.00221 0.00403 -0.00385 0.02004 5 R5 -0.04150 -0.07546 -0.00275 0.02072 6 R6 -0.00003 -0.00108 0.00160 0.02178 7 R7 0.65943 0.04052 -0.00003 0.02440 8 R8 -0.00126 -0.00311 0.00997 0.02573 9 R9 -0.00102 0.00485 0.00243 0.02762 10 R10 -0.03829 0.06893 -0.00222 0.02878 11 R11 -0.00072 0.00126 -0.00349 0.03027 12 R12 -0.00140 -0.00189 -0.00469 0.03334 13 R13 0.04225 -0.09970 0.00243 0.03736 14 R14 0.00004 0.00093 -0.00472 0.04307 15 R15 0.00188 0.00619 -0.00214 0.06499 16 R16 0.00236 -0.00297 0.00514 0.07153 17 A1 0.09628 0.12702 0.00273 0.08542 18 A2 0.00013 -0.01321 0.00070 0.09767 19 A3 -0.00278 -0.02584 -0.00004 0.10979 20 A4 -0.02104 -0.10104 -0.00074 0.11281 21 A5 -0.00277 0.11040 -0.00118 0.11550 22 A6 -0.01280 -0.00391 -0.00111 0.12319 23 A7 -0.00397 -0.02439 -0.00291 0.13367 24 A8 0.00060 0.00297 -0.00208 0.13961 25 A9 0.00391 0.02503 0.00138 0.15910 26 A10 -0.07966 -0.23026 0.00522 0.16020 27 A11 -0.00954 0.09888 0.01774 0.18086 28 A12 0.01079 -0.03954 0.00287 0.21662 29 A13 0.02292 0.01417 -0.00012 0.36023 30 A14 0.00060 0.02916 0.00009 0.36030 31 A15 0.01363 -0.01039 -0.00007 0.36030 32 A16 -0.06786 0.18032 -0.00016 0.36045 33 A17 0.00115 0.05136 -0.00020 0.36058 34 A18 0.02077 -0.10395 0.00002 0.36058 35 A19 -0.00496 0.01613 0.00017 0.36059 36 A20 0.00009 -0.02918 -0.00082 0.36164 37 A21 0.00888 -0.00251 0.00009 0.36365 38 A22 -0.01888 -0.05404 0.00003 0.36375 39 A23 0.01093 0.01399 -0.01106 0.41010 40 A24 0.00873 0.03863 0.00557 0.43127 41 A25 0.08717 -0.19086 -0.01084 0.44267 42 A26 0.01320 0.01223 -0.00977 0.45481 43 A27 -0.03389 0.00688 0.000001000.00000 44 A28 -0.00094 -0.03139 0.000001000.00000 45 A29 -0.00207 0.09330 0.000001000.00000 46 A30 -0.01871 -0.00713 0.000001000.00000 47 D1 0.08040 0.30082 0.000001000.00000 48 D2 0.07393 0.25842 0.000001000.00000 49 D3 0.06949 0.20394 0.000001000.00000 50 D4 0.06301 0.16154 0.000001000.00000 51 D5 -0.01314 -0.02156 0.000001000.00000 52 D6 -0.01961 -0.06396 0.000001000.00000 53 D7 -0.01185 0.16283 0.000001000.00000 54 D8 0.02761 0.14074 0.000001000.00000 55 D9 0.06342 0.13288 0.000001000.00000 56 D10 -0.09265 0.03222 0.000001000.00000 57 D11 -0.05318 0.01013 0.000001000.00000 58 D12 -0.01737 0.00227 0.000001000.00000 59 D13 -0.04913 -0.00118 0.000001000.00000 60 D14 -0.00966 -0.02327 0.000001000.00000 61 D15 0.02615 -0.03113 0.000001000.00000 62 D16 0.05480 0.02514 0.000001000.00000 63 D17 0.03966 0.10576 0.000001000.00000 64 D18 -0.02301 -0.09142 0.000001000.00000 65 D19 0.06112 0.06656 0.000001000.00000 66 D20 0.04599 0.14718 0.000001000.00000 67 D21 -0.01668 -0.05000 0.000001000.00000 68 D22 -0.00804 0.27016 0.000001000.00000 69 D23 0.03287 0.10146 0.000001000.00000 70 D24 0.07536 0.04815 0.000001000.00000 71 D25 -0.10243 0.21543 0.000001000.00000 72 D26 -0.06152 0.04673 0.000001000.00000 73 D27 -0.01902 -0.00658 0.000001000.00000 74 D28 -0.05288 0.25452 0.000001000.00000 75 D29 -0.01197 0.08582 0.000001000.00000 76 D30 0.03052 0.03250 0.000001000.00000 77 D31 -0.07296 0.21578 0.000001000.00000 78 D32 -0.07981 0.22161 0.000001000.00000 79 D33 0.00836 -0.10026 0.000001000.00000 80 D34 0.00151 -0.09443 0.000001000.00000 81 D35 -0.03908 0.08258 0.000001000.00000 82 D36 -0.04593 0.08842 0.000001000.00000 83 D37 -0.07880 0.09301 0.000001000.00000 84 D38 0.00330 -0.00847 0.000001000.00000 85 D39 -0.07656 0.18155 0.000001000.00000 86 D40 -0.07172 0.08481 0.000001000.00000 87 D41 0.01038 -0.01667 0.000001000.00000 88 D42 -0.06948 0.17335 0.000001000.00000 RFO step: Lambda0=7.854271174D-03 Lambda=-3.43509374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.05235506 RMS(Int)= 0.00816411 Iteration 2 RMS(Cart)= 0.01223389 RMS(Int)= 0.00051997 Iteration 3 RMS(Cart)= 0.00002530 RMS(Int)= 0.00051969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62251 -0.01481 0.00000 0.00307 0.00293 2.62545 R2 6.18655 -0.00333 0.00000 -0.01857 -0.01822 6.16833 R3 2.03001 0.00004 0.00000 -0.00114 -0.00114 2.02887 R4 2.02006 -0.00029 0.00000 0.00103 0.00103 2.02109 R5 2.61567 0.00613 0.00000 -0.01362 -0.01367 2.60200 R6 2.03597 0.00016 0.00000 -0.00046 -0.00046 2.03551 R7 7.38009 -0.03200 0.00000 -0.27829 -0.27844 7.10165 R8 2.02606 -0.00027 0.00000 -0.00117 -0.00117 2.02489 R9 2.02815 -0.00032 0.00000 0.00071 0.00071 2.02887 R10 2.63900 -0.01258 0.00000 -0.00366 -0.00375 2.63524 R11 2.01992 -0.00037 0.00000 -0.00011 -0.00011 2.01981 R12 2.02976 -0.00011 0.00000 -0.00073 -0.00073 2.02903 R13 2.60849 0.00619 0.00000 -0.01892 -0.01907 2.58942 R14 2.03427 0.00010 0.00000 0.00017 0.00017 2.03445 R15 2.02920 -0.00025 0.00000 0.00122 0.00122 2.03042 R16 2.02392 -0.00005 0.00000 -0.00022 -0.00022 2.02370 A1 0.97469 -0.00809 0.00000 -0.00622 -0.00567 0.96901 A2 2.01508 0.00551 0.00000 0.01144 0.01089 2.02597 A3 2.21146 -0.00439 0.00000 -0.02172 -0.02227 2.18919 A4 2.23918 0.00487 0.00000 0.00337 0.00281 2.24199 A5 1.71139 -0.00016 0.00000 0.03911 0.03951 1.75090 A6 2.03484 -0.00070 0.00000 -0.00359 -0.00468 2.03015 A7 2.24881 -0.00073 0.00000 -0.01716 -0.01750 2.23131 A8 2.00892 0.00116 0.00000 0.00880 0.00884 2.01776 A9 2.02044 -0.00054 0.00000 0.00675 0.00690 2.02734 A10 0.94569 0.00910 0.00000 -0.02661 -0.02659 0.91911 A11 2.10760 -0.00262 0.00000 0.02089 0.02087 2.12847 A12 2.11071 -0.00104 0.00000 -0.01383 -0.01437 2.09635 A13 2.33687 -0.00307 0.00000 0.00359 0.00401 2.34087 A14 1.66019 -0.00425 0.00000 -0.01205 -0.01236 1.64783 A15 2.02976 0.00308 0.00000 0.00248 0.00235 2.03212 A16 0.81693 -0.00461 0.00000 0.04525 0.04554 0.86247 A17 1.69803 -0.00041 0.00000 0.01901 0.02086 1.71889 A18 2.28786 0.00366 0.00000 -0.01819 -0.01955 2.26831 A19 2.20400 -0.00492 0.00000 -0.00740 -0.00995 2.19405 A20 2.00198 0.00650 0.00000 0.00841 0.00939 2.01137 A21 2.07287 -0.00160 0.00000 -0.00715 -0.00774 2.06512 A22 2.21557 0.00207 0.00000 -0.01213 -0.01210 2.20347 A23 2.01237 0.00002 0.00000 0.00505 0.00487 2.01724 A24 2.04374 -0.00204 0.00000 0.00363 0.00349 2.04723 A25 1.10522 0.00549 0.00000 -0.05082 -0.05011 1.05511 A26 1.55490 -0.00313 0.00000 -0.00384 -0.00404 1.55086 A27 2.33515 0.00029 0.00000 0.02833 0.02814 2.36329 A28 2.07362 -0.00055 0.00000 -0.00789 -0.00855 2.06507 A29 2.14819 -0.00189 0.00000 0.01900 0.01935 2.16754 A30 2.01466 0.00144 0.00000 -0.00298 -0.00313 2.01153 D1 1.20693 -0.00799 0.00000 0.00795 0.00835 1.21527 D2 -1.82148 -0.00681 0.00000 0.02544 0.02582 -1.79566 D3 -2.97440 -0.00610 0.00000 0.00529 0.00534 -2.96906 D4 0.28038 -0.00492 0.00000 0.02279 0.02281 0.30319 D5 -0.06483 -0.00386 0.00000 -0.06740 -0.06691 -0.13174 D6 -3.09324 -0.00268 0.00000 -0.04990 -0.04943 3.14051 D7 -2.89018 -0.00310 0.00000 0.01059 0.01089 -2.87928 D8 1.24301 -0.00246 0.00000 -0.00017 -0.00033 1.24268 D9 -0.94622 -0.00122 0.00000 -0.00989 -0.00990 -0.95612 D10 1.69580 -0.00225 0.00000 0.00094 0.00127 1.69707 D11 -0.45420 -0.00161 0.00000 -0.00982 -0.00995 -0.46415 D12 -2.64343 -0.00036 0.00000 -0.01954 -0.01952 -2.66295 D13 -0.63333 -0.00552 0.00000 -0.04432 -0.04436 -0.67769 D14 -2.78333 -0.00488 0.00000 -0.05508 -0.05558 -2.83891 D15 1.31063 -0.00364 0.00000 -0.06480 -0.06515 1.24548 D16 -0.96176 -0.00263 0.00000 0.01754 0.01782 -0.94394 D17 -3.13357 -0.00208 0.00000 0.02882 0.02903 -3.10453 D18 0.30000 -0.00022 0.00000 -0.01032 -0.01001 0.28998 D19 2.06603 -0.00373 0.00000 0.00005 0.00035 2.06638 D20 -0.10578 -0.00317 0.00000 0.01133 0.01157 -0.09422 D21 -2.95540 -0.00131 0.00000 -0.02781 -0.02748 -2.98288 D22 -2.91201 -0.00219 0.00000 0.04328 0.04248 -2.86954 D23 -0.56838 -0.00598 0.00000 -0.02415 -0.02374 -0.59212 D24 1.85839 -0.00505 0.00000 -0.03066 -0.03030 1.82809 D25 -1.15937 0.00328 0.00000 0.05001 0.04914 -1.11023 D26 1.18426 -0.00050 0.00000 -0.01742 -0.01707 1.16719 D27 -2.67215 0.00043 0.00000 -0.02393 -0.02364 -2.69579 D28 1.19167 -0.00074 0.00000 0.04086 0.03980 1.23147 D29 -2.74788 -0.00453 0.00000 -0.02657 -0.02642 -2.77430 D30 -0.32111 -0.00360 0.00000 -0.03308 -0.03298 -0.35409 D31 1.08631 -0.00537 0.00000 0.00915 0.00860 1.09491 D32 -1.88695 -0.00551 0.00000 0.03365 0.03321 -1.85374 D33 0.00848 -0.00561 0.00000 -0.09861 -0.09836 -0.08988 D34 -2.96478 -0.00575 0.00000 -0.07411 -0.07375 -3.03852 D35 -3.03132 -0.00532 0.00000 -0.02636 -0.02618 -3.05750 D36 0.27861 -0.00545 0.00000 -0.00186 -0.00157 0.27704 D37 -1.07898 0.00104 0.00000 0.06620 0.06641 -1.01257 D38 0.19067 0.00125 0.00000 0.02937 0.02967 0.22034 D39 2.99358 -0.00198 0.00000 0.05711 0.05712 3.05070 D40 1.89163 0.00136 0.00000 0.04140 0.04151 1.93314 D41 -3.12190 0.00157 0.00000 0.00457 0.00477 -3.11713 D42 -0.31900 -0.00166 0.00000 0.03230 0.03222 -0.28677 Item Value Threshold Converged? Maximum Force 0.031999 0.000450 NO RMS Force 0.005379 0.000300 NO Maximum Displacement 0.256296 0.001800 NO RMS Displacement 0.061760 0.001200 NO Predicted change in Energy=-1.054422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607080 -0.010211 -0.320595 2 6 0 -1.067573 -0.438818 0.885827 3 6 0 -0.379931 0.307631 1.816349 4 6 0 0.381262 -0.029837 -1.848282 5 6 0 1.163403 0.454005 -0.800041 6 6 0 1.589890 -0.259793 0.289093 7 1 0 -2.246942 -0.708578 -0.826109 8 1 0 -1.096427 -1.501847 1.057226 9 1 0 1.294131 1.522261 -0.772296 10 1 0 1.488317 -1.329251 0.269240 11 1 0 2.255937 0.122069 1.035674 12 1 0 -1.660604 1.006015 -0.649653 13 1 0 0.026500 -0.129861 2.706059 14 1 0 -0.431687 1.379728 1.791601 15 1 0 0.073950 -1.044988 -1.980361 16 1 0 0.216426 0.661169 -2.653396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389326 0.000000 3 C 2.484642 1.376919 0.000000 4 C 2.507531 3.121177 3.758034 0.000000 5 C 2.849726 2.935394 3.041184 1.394509 0.000000 6 C 3.264142 2.729515 2.556300 2.466178 1.370260 7 H 1.073631 2.096284 3.391312 2.900515 3.603156 8 H 2.093833 1.077145 2.088981 3.576640 3.518754 9 H 3.312027 3.488961 3.313441 2.097638 1.076583 10 H 3.416029 2.775901 2.926308 2.719917 2.104503 11 H 4.096323 3.373836 2.755301 3.443064 2.161866 12 H 1.069513 2.190188 2.865140 2.584360 2.881380 13 H 3.441444 2.146088 1.071527 4.569232 3.731780 14 H 2.788342 2.128822 1.073631 3.987042 3.180862 15 H 2.579040 3.144130 4.055932 1.068840 2.197053 16 H 3.036097 3.922337 4.523190 1.073717 2.091556 6 7 8 9 10 6 C 0.000000 7 H 4.020742 0.000000 8 H 3.057617 2.345189 0.000000 9 H 2.095170 4.185539 4.266983 0.000000 10 H 1.074454 3.941724 2.707695 3.041978 0.000000 11 H 1.070897 4.942887 3.725039 2.480799 1.811903 12 H 3.612371 1.820648 3.085628 3.002001 4.026604 13 H 2.881456 4.240243 2.421148 4.054053 3.084401 14 H 3.005384 3.809012 3.047073 3.093918 3.652748 15 H 2.839899 2.613812 3.287162 3.088532 2.672441 16 H 3.375325 3.359073 4.491207 2.332695 3.757829 11 12 13 14 15 11 H 0.000000 12 H 4.354421 0.000000 13 H 2.797149 3.923944 0.000000 14 H 3.062100 2.758553 1.823466 0.000000 15 H 3.901225 2.997679 4.775169 4.512495 0.000000 16 H 4.249644 2.767155 5.420845 4.549107 1.839633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632664 -1.517790 0.106064 2 6 0 1.356182 -0.420089 -0.343158 3 6 0 1.702480 0.709943 0.363250 4 6 0 -1.739398 -0.728903 -0.090641 5 6 0 -1.333388 0.530805 0.348618 6 6 0 -0.628103 1.453849 -0.378140 7 1 0 0.609278 -2.367929 -0.549224 8 1 0 1.574078 -0.406105 -1.397940 9 1 0 -1.443265 0.712768 1.404008 10 1 0 -0.527853 1.300349 -1.436837 11 1 0 -0.401715 2.443220 -0.036505 12 1 0 0.332610 -1.690659 1.117965 13 1 0 2.238121 1.519924 -0.089727 14 1 0 1.650492 0.711819 1.435620 15 1 0 -1.620652 -1.112382 -1.081227 16 1 0 -2.353710 -1.277898 0.597904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567590 3.0906778 2.1129642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1146275313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004557 -0.001957 -0.001781 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724088. 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(RHF) = -231.572839375 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010259455 -0.005180799 -0.003077371 2 6 -0.011472146 0.003224757 0.000475969 3 6 0.009387942 -0.008222256 -0.027930561 4 6 -0.010891124 0.012386664 0.035988209 5 6 0.003974772 -0.004900931 -0.006075299 6 6 -0.008304533 0.002110961 0.005004875 7 1 0.001846282 0.002251984 -0.006039523 8 1 -0.002364684 0.000047131 0.001109934 9 1 0.006895146 -0.000549938 -0.003909365 10 1 -0.001399773 0.000202080 0.003787802 11 1 0.000944649 0.004853257 -0.003294893 12 1 -0.005363106 0.003027192 0.010014445 13 1 -0.002025511 -0.001932326 -0.000101183 14 1 0.005794863 0.000059164 -0.002590067 15 1 0.012820575 -0.003480546 -0.002018496 16 1 -0.010102807 -0.003896392 -0.001344476 ------------------------------------------------------------------- Cartesian Forces: Max 0.035988209 RMS 0.008677774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026794114 RMS 0.003819363 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08496 0.00406 0.01074 0.01986 0.02066 Eigenvalues --- 0.02313 0.02399 0.02540 0.02780 0.02875 Eigenvalues --- 0.03046 0.03319 0.03646 0.04319 0.06447 Eigenvalues --- 0.07157 0.08588 0.09760 0.10695 0.11409 Eigenvalues --- 0.11600 0.12394 0.13411 0.13711 0.15877 Eigenvalues --- 0.15977 0.18505 0.21740 0.36023 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36058 0.36059 Eigenvalues --- 0.36164 0.36365 0.36374 0.40877 0.42969 Eigenvalues --- 0.44332 0.455211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D22 A10 D28 1 0.27145 0.24642 0.23967 -0.23075 0.21874 A16 D32 A25 D39 D25 1 0.21480 0.21131 -0.20733 0.20229 0.19249 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03496 0.10735 0.00120 -0.08496 2 R2 -0.64040 0.04353 -0.03193 0.00406 3 R3 0.00206 -0.00263 0.00248 0.01074 4 R4 0.00200 0.00472 -0.00208 0.01986 5 R5 -0.04183 -0.08812 0.00079 0.02066 6 R6 -0.00001 -0.00095 0.00096 0.02313 7 R7 0.66281 -0.12519 -0.00045 0.02399 8 R8 -0.00132 -0.00284 0.00866 0.02540 9 R9 -0.00112 0.00464 -0.00240 0.02780 10 R10 -0.03495 0.07868 -0.00014 0.02875 11 R11 -0.00086 0.00132 -0.00277 0.03046 12 R12 -0.00144 -0.00155 -0.00467 0.03319 13 R13 0.04247 -0.11260 0.00006 0.03646 14 R14 0.00002 0.00124 -0.00372 0.04319 15 R15 0.00173 0.00590 0.00131 0.06447 16 R16 0.00221 -0.00256 0.00423 0.07157 17 A1 0.09115 0.13701 0.00189 0.08588 18 A2 0.00021 -0.01908 0.00088 0.09760 19 A3 -0.00569 -0.03764 0.00057 0.10695 20 A4 -0.02238 -0.09341 -0.00035 0.11409 21 A5 0.00162 0.12039 0.00069 0.11600 22 A6 -0.01330 -0.00761 -0.00094 0.12394 23 A7 0.00199 -0.03804 -0.00285 0.13411 24 A8 -0.00200 0.00891 -0.00088 0.13711 25 A9 0.00056 0.03144 0.00053 0.15877 26 A10 -0.07792 -0.23075 0.00223 0.15977 27 A11 -0.00960 0.10885 0.00779 0.18505 28 A12 0.00878 -0.05090 -0.00141 0.21740 29 A13 0.02404 0.02990 0.00009 0.36023 30 A14 -0.00077 0.01468 0.00012 0.36030 31 A15 0.01348 -0.01496 0.00004 0.36030 32 A16 -0.06914 0.21480 0.00001 0.36045 33 A17 -0.00321 0.06110 -0.00009 0.36058 34 A18 0.02260 -0.10839 -0.00010 0.36058 35 A19 -0.00015 0.00385 0.00024 0.36059 36 A20 -0.00345 -0.02862 -0.00031 0.36164 37 A21 0.01110 -0.00796 0.00005 0.36365 38 A22 -0.01805 -0.06553 0.00022 0.36374 39 A23 0.00963 0.01945 -0.00433 0.40877 40 A24 0.00923 0.04181 0.00126 0.42969 41 A25 0.08486 -0.20733 -0.00135 0.44332 42 A26 0.01170 0.00756 -0.00112 0.45521 43 A27 -0.03330 0.02880 0.000001000.00000 44 A28 -0.00096 -0.03757 0.000001000.00000 45 A29 -0.00052 0.10026 0.000001000.00000 46 A30 -0.01769 -0.01240 0.000001000.00000 47 D1 0.07858 0.27145 0.000001000.00000 48 D2 0.07322 0.24642 0.000001000.00000 49 D3 0.06621 0.18955 0.000001000.00000 50 D4 0.06085 0.16452 0.000001000.00000 51 D5 -0.00954 -0.06338 0.000001000.00000 52 D6 -0.01490 -0.08841 0.000001000.00000 53 D7 -0.01483 0.14552 0.000001000.00000 54 D8 0.02875 0.11281 0.000001000.00000 55 D9 0.06612 0.10269 0.000001000.00000 56 D10 -0.09271 0.02078 0.000001000.00000 57 D11 -0.04913 -0.01193 0.000001000.00000 58 D12 -0.01175 -0.02205 0.000001000.00000 59 D13 -0.04824 -0.02550 0.000001000.00000 60 D14 -0.00466 -0.05821 0.000001000.00000 61 D15 0.03272 -0.06833 0.000001000.00000 62 D16 0.05961 0.05003 0.000001000.00000 63 D17 0.04272 0.12160 0.000001000.00000 64 D18 -0.01914 -0.07938 0.000001000.00000 65 D19 0.06483 0.07371 0.000001000.00000 66 D20 0.04794 0.14528 0.000001000.00000 67 D21 -0.01392 -0.05570 0.000001000.00000 68 D22 -0.00277 0.23967 0.000001000.00000 69 D23 0.03722 0.06917 0.000001000.00000 70 D24 0.07875 0.01530 0.000001000.00000 71 D25 -0.09712 0.19249 0.000001000.00000 72 D26 -0.05713 0.02199 0.000001000.00000 73 D27 -0.01560 -0.03187 0.000001000.00000 74 D28 -0.04946 0.21874 0.000001000.00000 75 D29 -0.00947 0.04824 0.000001000.00000 76 D30 0.03205 -0.00562 0.000001000.00000 77 D31 -0.07219 0.19022 0.000001000.00000 78 D32 -0.07864 0.21131 0.000001000.00000 79 D33 0.01090 -0.15231 0.000001000.00000 80 D34 0.00445 -0.13122 0.000001000.00000 81 D35 -0.04131 0.07213 0.000001000.00000 82 D36 -0.04776 0.09322 0.000001000.00000 83 D37 -0.07927 0.13027 0.000001000.00000 84 D38 0.00305 0.01070 0.000001000.00000 85 D39 -0.07446 0.20229 0.000001000.00000 86 D40 -0.07275 0.10641 0.000001000.00000 87 D41 0.00957 -0.01315 0.000001000.00000 88 D42 -0.06794 0.17843 0.000001000.00000 RFO step: Lambda0=1.692742859D-05 Lambda=-3.15849358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04375577 RMS(Int)= 0.00904255 Iteration 2 RMS(Cart)= 0.01409976 RMS(Int)= 0.00019856 Iteration 3 RMS(Cart)= 0.00003286 RMS(Int)= 0.00019734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00307 0.00000 -0.00261 -0.00261 2.62284 R2 6.16833 -0.00225 0.00000 -0.03492 -0.03481 6.13352 R3 2.02887 0.00028 0.00000 0.00050 0.00050 2.02937 R4 2.02109 0.00006 0.00000 0.00057 0.00057 2.02166 R5 2.60200 -0.00155 0.00000 -0.00747 -0.00751 2.59449 R6 2.03551 0.00019 0.00000 0.00012 0.00012 2.03563 R7 7.10165 -0.02679 0.00000 -0.28739 -0.28747 6.81418 R8 2.02489 -0.00006 0.00000 0.00006 0.00006 2.02495 R9 2.02887 -0.00016 0.00000 -0.00056 -0.00056 2.02831 R10 2.63524 -0.00259 0.00000 -0.00521 -0.00525 2.62999 R11 2.01981 -0.00013 0.00000 -0.00020 -0.00020 2.01961 R12 2.02903 0.00005 0.00000 0.00019 0.00019 2.02922 R13 2.58942 -0.00123 0.00000 -0.00609 -0.00608 2.58333 R14 2.03445 0.00019 0.00000 0.00029 0.00029 2.03474 R15 2.03042 -0.00014 0.00000 -0.00056 -0.00056 2.02986 R16 2.02370 0.00002 0.00000 0.00067 0.00067 2.02437 A1 0.96901 -0.00166 0.00000 -0.01100 -0.01045 0.95857 A2 2.02597 0.00197 0.00000 0.00597 0.00591 2.03188 A3 2.18919 -0.00245 0.00000 -0.01178 -0.01187 2.17732 A4 2.24199 0.00230 0.00000 0.02945 0.02930 2.27129 A5 1.75090 -0.00012 0.00000 0.00334 0.00283 1.75373 A6 2.03015 -0.00005 0.00000 -0.00348 -0.00392 2.02623 A7 2.23131 -0.00262 0.00000 -0.01664 -0.01654 2.21476 A8 2.01776 0.00140 0.00000 0.00826 0.00798 2.02574 A9 2.02734 0.00104 0.00000 0.00481 0.00448 2.03183 A10 0.91911 0.00256 0.00000 0.01549 0.01505 0.93416 A11 2.12847 0.00057 0.00000 0.00674 0.00663 2.13510 A12 2.09635 -0.00174 0.00000 -0.00736 -0.00721 2.08913 A13 2.34087 0.00014 0.00000 0.01181 0.01172 2.35259 A14 1.64783 -0.00339 0.00000 -0.02292 -0.02272 1.62511 A15 2.03212 0.00128 0.00000 0.00033 0.00032 2.03244 A16 0.86247 0.00191 0.00000 0.02459 0.02449 0.88697 A17 1.71889 -0.00051 0.00000 0.00339 0.00367 1.72256 A18 2.26831 0.00144 0.00000 0.01161 0.01152 2.27983 A19 2.19405 -0.00230 0.00000 -0.00879 -0.00958 2.18447 A20 2.01137 0.00232 0.00000 0.00674 0.00659 2.01796 A21 2.06512 -0.00066 0.00000 -0.00597 -0.00631 2.05882 A22 2.20347 -0.00190 0.00000 -0.01238 -0.01284 2.19063 A23 2.01724 0.00120 0.00000 0.00716 0.00725 2.02448 A24 2.04723 0.00055 0.00000 0.00083 0.00086 2.04809 A25 1.05511 -0.00028 0.00000 -0.01842 -0.01841 1.03670 A26 1.55086 -0.00225 0.00000 -0.00849 -0.00830 1.54256 A27 2.36329 0.00223 0.00000 0.03242 0.03217 2.39546 A28 2.06507 -0.00097 0.00000 -0.00166 -0.00185 2.06321 A29 2.16754 0.00054 0.00000 0.00428 0.00462 2.17216 A30 2.01153 0.00043 0.00000 -0.00408 -0.00422 2.00731 D1 1.21527 -0.00475 0.00000 -0.07660 -0.07679 1.13848 D2 -1.79566 -0.00317 0.00000 -0.04285 -0.04300 -1.83866 D3 -2.96906 -0.00321 0.00000 -0.04542 -0.04550 -3.01456 D4 0.30319 -0.00164 0.00000 -0.01167 -0.01171 0.29148 D5 -0.13174 -0.00522 0.00000 -0.08208 -0.08221 -0.21395 D6 3.14051 -0.00364 0.00000 -0.04833 -0.04842 3.09210 D7 -2.87928 -0.00205 0.00000 -0.03517 -0.03508 -2.91436 D8 1.24268 -0.00254 0.00000 -0.04650 -0.04652 1.19617 D9 -0.95612 -0.00202 0.00000 -0.05256 -0.05269 -1.00881 D10 1.69707 -0.00230 0.00000 -0.01857 -0.01837 1.67870 D11 -0.46415 -0.00279 0.00000 -0.02989 -0.02980 -0.49395 D12 -2.66295 -0.00227 0.00000 -0.03595 -0.03598 -2.69893 D13 -0.67769 -0.00455 0.00000 -0.04919 -0.04908 -0.72677 D14 -2.83891 -0.00504 0.00000 -0.06051 -0.06052 -2.89943 D15 1.24548 -0.00452 0.00000 -0.06657 -0.06670 1.17878 D16 -0.94394 0.00087 0.00000 0.03114 0.03111 -0.91283 D17 -3.10453 0.00036 0.00000 0.01567 0.01560 -3.08893 D18 0.28998 -0.00032 0.00000 0.01704 0.01686 0.30684 D19 2.06638 -0.00070 0.00000 -0.00255 -0.00257 2.06381 D20 -0.09422 -0.00121 0.00000 -0.01802 -0.01808 -0.11229 D21 -2.98288 -0.00188 0.00000 -0.01666 -0.01682 -2.99970 D22 -2.86954 -0.00149 0.00000 -0.03733 -0.03715 -2.90669 D23 -0.59212 -0.00526 0.00000 -0.06636 -0.06620 -0.65832 D24 1.82809 -0.00546 0.00000 -0.05829 -0.05821 1.76988 D25 -1.11023 0.00144 0.00000 -0.02107 -0.02100 -1.13123 D26 1.16719 -0.00233 0.00000 -0.05011 -0.05005 1.11714 D27 -2.69579 -0.00253 0.00000 -0.04204 -0.04206 -2.73785 D28 1.23147 -0.00102 0.00000 -0.04080 -0.04064 1.19083 D29 -2.77430 -0.00479 0.00000 -0.06984 -0.06969 -2.84399 D30 -0.35409 -0.00499 0.00000 -0.06176 -0.06170 -0.41579 D31 1.09491 -0.00299 0.00000 -0.04951 -0.04992 1.04500 D32 -1.85374 -0.00215 0.00000 -0.02237 -0.02271 -1.87644 D33 -0.08988 -0.00704 0.00000 -0.09372 -0.09375 -0.18362 D34 -3.03852 -0.00620 0.00000 -0.06658 -0.06654 -3.10506 D35 -3.05750 -0.00271 0.00000 -0.03856 -0.03863 -3.09612 D36 0.27704 -0.00187 0.00000 -0.01141 -0.01142 0.26562 D37 -1.01257 0.00389 0.00000 0.05754 0.05732 -0.95525 D38 0.22034 0.00133 0.00000 0.03292 0.03280 0.25314 D39 3.05070 0.00138 0.00000 0.02645 0.02638 3.07708 D40 1.93314 0.00309 0.00000 0.03056 0.03038 1.96352 D41 -3.11713 0.00054 0.00000 0.00594 0.00586 -3.11127 D42 -0.28677 0.00059 0.00000 -0.00052 -0.00056 -0.28734 Item Value Threshold Converged? Maximum Force 0.026794 0.000450 NO RMS Force 0.003819 0.000300 NO Maximum Displacement 0.161153 0.001800 NO RMS Displacement 0.055051 0.001200 NO Predicted change in Energy=-1.394811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588527 -0.000549 -0.357352 2 6 0 -1.064032 -0.451765 0.845854 3 6 0 -0.335269 0.277524 1.752508 4 6 0 0.332470 -0.037489 -1.777008 5 6 0 1.150221 0.464222 -0.768800 6 6 0 1.575485 -0.231284 0.328572 7 1 0 -2.234506 -0.679624 -0.881582 8 1 0 -1.114197 -1.514387 1.015239 9 1 0 1.291758 1.531602 -0.763328 10 1 0 1.467020 -1.299946 0.325900 11 1 0 2.250668 0.153575 1.065857 12 1 0 -1.650095 1.027015 -0.648606 13 1 0 0.076116 -0.158725 2.640587 14 1 0 -0.356568 1.349894 1.712300 15 1 0 0.067881 -1.065575 -1.900373 16 1 0 0.131147 0.635206 -2.589433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387946 0.000000 3 C 2.469714 1.372946 0.000000 4 C 2.388937 3.000208 3.605911 0.000000 5 C 2.808209 2.889473 2.932325 1.391730 0.000000 6 C 3.245720 2.698748 2.436691 2.452775 1.367041 7 H 1.073895 2.099039 3.385509 2.793473 3.574560 8 H 2.097785 1.077207 2.088358 3.474294 3.496466 9 H 3.287605 3.474616 3.247978 2.099958 1.076737 10 H 3.389931 2.719556 2.787807 2.702448 2.100242 11 H 4.097401 3.376695 2.678418 3.434802 2.161817 12 H 1.069816 2.182583 2.838283 2.517345 2.858837 13 H 3.432738 2.146364 1.071557 4.426687 3.628454 14 H 2.761318 2.120662 1.073334 3.817705 3.034910 15 H 2.501776 3.033109 3.912798 1.068732 2.189108 16 H 2.888538 3.796202 4.381545 1.073818 2.093430 6 7 8 9 10 6 C 0.000000 7 H 4.022625 0.000000 8 H 3.058146 2.355813 0.000000 9 H 2.092968 4.163898 4.269657 0.000000 10 H 1.074155 3.942602 2.680272 3.038881 0.000000 11 H 1.071251 4.960194 3.755925 2.482818 1.809520 12 H 3.597576 1.818909 3.084524 2.987017 4.010089 13 H 2.756589 4.244525 2.428255 3.990192 2.931684 14 H 2.854410 3.791282 3.043682 2.979720 3.502745 15 H 2.817287 2.547132 3.177977 3.088053 2.639851 16 H 3.369224 3.200289 4.377819 2.342051 3.745469 11 12 13 14 15 11 H 0.000000 12 H 4.349509 0.000000 13 H 2.702957 3.899304 0.000000 14 H 2.940535 2.711335 1.823421 0.000000 15 H 3.879356 2.982833 4.630633 4.366469 0.000000 16 H 4.252703 2.663297 5.290223 4.387887 1.836154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606272 -1.514234 0.129763 2 6 0 1.331905 -0.425300 -0.332917 3 6 0 1.611556 0.730525 0.353266 4 6 0 -1.643070 -0.748650 -0.117950 5 6 0 -1.313498 0.524829 0.336523 6 6 0 -0.600794 1.458043 -0.363453 7 1 0 0.590424 -2.381616 -0.503203 8 1 0 1.577641 -0.431360 -1.381702 9 1 0 -1.467514 0.705624 1.386740 10 1 0 -0.463069 1.305895 -1.417821 11 1 0 -0.404711 2.453656 -0.020108 12 1 0 0.326098 -1.671200 1.150239 13 1 0 2.141030 1.548203 -0.093159 14 1 0 1.511639 0.752047 1.421723 15 1 0 -1.519302 -1.095204 -1.121329 16 1 0 -2.246460 -1.337330 0.547226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329214 3.3304051 2.2088837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9307401867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001328 0.006509 -0.004376 Ang= 0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724256. 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(RHF) = -231.586587672 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011743089 -0.004249052 -0.005544416 2 6 -0.013703688 0.000463405 0.002800586 3 6 0.011576828 -0.005928648 -0.024917684 4 6 -0.012723103 0.010625427 0.031368343 5 6 0.006274514 -0.001137945 -0.007459488 6 6 -0.009065912 -0.000222234 0.007851592 7 1 0.001393455 0.002409548 -0.005183188 8 1 -0.002475077 0.000174333 0.000683509 9 1 0.005745841 -0.000651866 -0.003860307 10 1 -0.000226457 -0.000014900 0.003252458 11 1 0.001412428 0.004914718 -0.003711187 12 1 -0.005655213 0.002635133 0.009573564 13 1 -0.003138492 -0.001857903 0.000557785 14 1 0.004930785 0.000107915 -0.001223812 15 1 0.012567333 -0.003114912 -0.002875917 16 1 -0.008656330 -0.004153018 -0.001311839 ------------------------------------------------------------------- Cartesian Forces: Max 0.031368343 RMS 0.008230418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021794814 RMS 0.003366772 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08499 0.00484 0.01050 0.01986 0.02070 Eigenvalues --- 0.02321 0.02418 0.02538 0.02722 0.02875 Eigenvalues --- 0.03028 0.03440 0.03630 0.04344 0.06424 Eigenvalues --- 0.07202 0.08462 0.09682 0.10499 0.11616 Eigenvalues --- 0.11832 0.12440 0.13357 0.13702 0.15809 Eigenvalues --- 0.15899 0.18550 0.21734 0.36024 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36058 0.36059 Eigenvalues --- 0.36164 0.36365 0.36375 0.40883 0.42962 Eigenvalues --- 0.44335 0.455361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D22 A10 A16 1 0.27008 0.24476 0.23596 -0.22989 0.21567 D28 D32 A25 D39 D31 1 0.21378 0.21107 -0.20415 0.20282 0.19011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03464 0.10774 0.00142 -0.08499 2 R2 -0.64217 0.04012 -0.02838 0.00484 3 R3 0.00196 -0.00262 0.00199 0.01050 4 R4 0.00183 0.00469 -0.00072 0.01986 5 R5 -0.04031 -0.08858 0.00061 0.02070 6 R6 -0.00001 -0.00095 -0.00043 0.02321 7 R7 0.66500 -0.13365 0.00150 0.02418 8 R8 -0.00142 -0.00283 -0.00656 0.02538 9 R9 -0.00119 0.00458 -0.00329 0.02722 10 R10 -0.03385 0.07842 -0.00045 0.02875 11 R11 -0.00100 0.00127 0.00239 0.03028 12 R12 -0.00151 -0.00154 -0.00667 0.03440 13 R13 0.04122 -0.11245 -0.00214 0.03630 14 R14 0.00001 0.00124 -0.00321 0.04344 15 R15 0.00166 0.00582 -0.00087 0.06424 16 R16 0.00206 -0.00254 0.00290 0.07202 17 A1 0.08622 0.13714 0.00141 0.08462 18 A2 0.00008 -0.02282 0.00085 0.09682 19 A3 -0.00666 -0.03950 0.00053 0.10499 20 A4 -0.02167 -0.09242 -0.00056 0.11616 21 A5 0.00327 0.12062 -0.00038 0.11832 22 A6 -0.01334 -0.01013 -0.00063 0.12440 23 A7 0.00371 -0.03727 -0.00208 0.13357 24 A8 -0.00166 0.00960 0.00011 0.13702 25 A9 -0.00142 0.03059 0.00019 0.15809 26 A10 -0.07730 -0.22989 0.00185 0.15899 27 A11 -0.00870 0.11015 0.00507 0.18550 28 A12 0.00746 -0.05256 -0.00283 0.21734 29 A13 0.02353 0.02866 0.00023 0.36024 30 A14 -0.00104 0.01492 -0.00001 0.36030 31 A15 0.01416 -0.01443 0.00006 0.36030 32 A16 -0.06997 0.21567 0.00004 0.36045 33 A17 -0.00427 0.06767 -0.00005 0.36058 34 A18 0.02115 -0.11197 -0.00006 0.36058 35 A19 0.00250 -0.00381 0.00010 0.36059 36 A20 -0.00417 -0.02894 -0.00006 0.36164 37 A21 0.01220 -0.01058 0.00001 0.36365 38 A22 -0.01364 -0.06423 0.00008 0.36375 39 A23 0.00614 0.01868 -0.00052 0.40883 40 A24 0.00833 0.04057 -0.00052 0.42962 41 A25 0.08212 -0.20415 -0.00262 0.44335 42 A26 0.00965 0.00579 -0.00121 0.45536 43 A27 -0.03143 0.02991 0.000001000.00000 44 A28 -0.00119 -0.03848 0.000001000.00000 45 A29 -0.00053 0.10163 0.000001000.00000 46 A30 -0.01708 -0.01256 0.000001000.00000 47 D1 0.07744 0.27008 0.000001000.00000 48 D2 0.07292 0.24476 0.000001000.00000 49 D3 0.06336 0.18823 0.000001000.00000 50 D4 0.05884 0.16291 0.000001000.00000 51 D5 -0.00798 -0.06392 0.000001000.00000 52 D6 -0.01249 -0.08925 0.000001000.00000 53 D7 -0.01198 0.15001 0.000001000.00000 54 D8 0.03278 0.11215 0.000001000.00000 55 D9 0.07224 0.10257 0.000001000.00000 56 D10 -0.09118 0.02198 0.000001000.00000 57 D11 -0.04642 -0.01588 0.000001000.00000 58 D12 -0.00696 -0.02547 0.000001000.00000 59 D13 -0.04608 -0.02463 0.000001000.00000 60 D14 -0.00131 -0.06248 0.000001000.00000 61 D15 0.03814 -0.07207 0.000001000.00000 62 D16 0.06012 0.04807 0.000001000.00000 63 D17 0.04618 0.12180 0.000001000.00000 64 D18 -0.01678 -0.07874 0.000001000.00000 65 D19 0.06464 0.07172 0.000001000.00000 66 D20 0.05069 0.14545 0.000001000.00000 67 D21 -0.01226 -0.05509 0.000001000.00000 68 D22 0.00033 0.23596 0.000001000.00000 69 D23 0.03985 0.06918 0.000001000.00000 70 D24 0.08135 0.01364 0.000001000.00000 71 D25 -0.09226 0.18899 0.000001000.00000 72 D26 -0.05274 0.02221 0.000001000.00000 73 D27 -0.01125 -0.03333 0.000001000.00000 74 D28 -0.04566 0.21378 0.000001000.00000 75 D29 -0.00614 0.04700 0.000001000.00000 76 D30 0.03535 -0.00854 0.000001000.00000 77 D31 -0.06966 0.19011 0.000001000.00000 78 D32 -0.07549 0.21107 0.000001000.00000 79 D33 0.01284 -0.15007 0.000001000.00000 80 D34 0.00702 -0.12911 0.000001000.00000 81 D35 -0.04283 0.07466 0.000001000.00000 82 D36 -0.04866 0.09562 0.000001000.00000 83 D37 -0.07644 0.13620 0.000001000.00000 84 D38 0.00369 0.01361 0.000001000.00000 85 D39 -0.07108 0.20282 0.000001000.00000 86 D40 -0.07083 0.11229 0.000001000.00000 87 D41 0.00930 -0.01030 0.000001000.00000 88 D42 -0.06547 0.17891 0.000001000.00000 RFO step: Lambda0=2.379315240D-05 Lambda=-2.74845503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.04364510 RMS(Int)= 0.00848015 Iteration 2 RMS(Cart)= 0.01301977 RMS(Int)= 0.00031493 Iteration 3 RMS(Cart)= 0.00002665 RMS(Int)= 0.00031434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62284 -0.00160 0.00000 -0.00188 -0.00171 2.62113 R2 6.13352 -0.00156 0.00000 -0.03059 -0.03063 6.10289 R3 2.02937 0.00017 0.00000 0.00049 0.00049 2.02986 R4 2.02166 0.00025 0.00000 0.00129 0.00129 2.02295 R5 2.59449 0.00062 0.00000 0.00022 0.00038 2.59487 R6 2.03563 0.00005 0.00000 -0.00018 -0.00018 2.03545 R7 6.81418 -0.02179 0.00000 -0.28119 -0.28141 6.53277 R8 2.02495 0.00001 0.00000 0.00035 0.00035 2.02530 R9 2.02831 0.00006 0.00000 0.00001 0.00001 2.02832 R10 2.62999 -0.00062 0.00000 -0.00213 -0.00197 2.62802 R11 2.01961 0.00022 0.00000 0.00099 0.00099 2.02060 R12 2.02922 0.00001 0.00000 0.00016 0.00016 2.02938 R13 2.58333 0.00156 0.00000 0.00509 0.00524 2.58858 R14 2.03474 0.00009 0.00000 0.00010 0.00010 2.03484 R15 2.02986 0.00003 0.00000 -0.00015 -0.00015 2.02971 R16 2.02437 0.00010 0.00000 0.00107 0.00107 2.02544 A1 0.95857 -0.00046 0.00000 0.00062 0.00147 0.96003 A2 2.03188 0.00141 0.00000 0.00765 0.00704 2.03893 A3 2.17732 -0.00226 0.00000 -0.02044 -0.02074 2.15658 A4 2.27129 0.00239 0.00000 0.03828 0.03798 2.30927 A5 1.75373 -0.00052 0.00000 -0.00135 -0.00186 1.75187 A6 2.02623 -0.00002 0.00000 -0.00435 -0.00508 2.02116 A7 2.21476 -0.00381 0.00000 -0.02690 -0.02683 2.18793 A8 2.02574 0.00151 0.00000 0.00897 0.00849 2.03423 A9 2.03183 0.00200 0.00000 0.01167 0.01114 2.04296 A10 0.93416 0.00224 0.00000 0.02501 0.02474 0.95890 A11 2.13510 0.00060 0.00000 0.00481 0.00420 2.13930 A12 2.08913 -0.00127 0.00000 -0.00697 -0.00681 2.08233 A13 2.35259 0.00113 0.00000 0.02326 0.02310 2.37570 A14 1.62511 -0.00283 0.00000 -0.02371 -0.02349 1.60162 A15 2.03244 0.00052 0.00000 -0.00337 -0.00324 2.02919 A16 0.88697 0.00226 0.00000 0.03063 0.03075 0.91772 A17 1.72256 -0.00021 0.00000 0.00705 0.00759 1.73015 A18 2.27983 0.00151 0.00000 0.02038 0.02009 2.29992 A19 2.18447 -0.00197 0.00000 -0.01739 -0.01879 2.16568 A20 2.01796 0.00178 0.00000 0.01040 0.00966 2.02763 A21 2.05882 -0.00078 0.00000 -0.00913 -0.00997 2.04885 A22 2.19063 -0.00319 0.00000 -0.02063 -0.02079 2.16984 A23 2.02448 0.00137 0.00000 0.00780 0.00766 2.03214 A24 2.04809 0.00156 0.00000 0.00667 0.00644 2.05453 A25 1.03670 -0.00041 0.00000 -0.01175 -0.01165 1.02505 A26 1.54256 -0.00141 0.00000 -0.00366 -0.00365 1.53891 A27 2.39546 0.00227 0.00000 0.03645 0.03619 2.43165 A28 2.06321 -0.00065 0.00000 -0.00150 -0.00159 2.06162 A29 2.17216 0.00038 0.00000 -0.00009 0.00012 2.17228 A30 2.00731 0.00007 0.00000 -0.00519 -0.00555 2.00176 D1 1.13848 -0.00490 0.00000 -0.09372 -0.09368 1.04480 D2 -1.83866 -0.00289 0.00000 -0.04816 -0.04830 -1.88696 D3 -3.01456 -0.00275 0.00000 -0.05048 -0.05038 -3.06495 D4 0.29148 -0.00074 0.00000 -0.00493 -0.00500 0.28649 D5 -0.21395 -0.00570 0.00000 -0.11008 -0.11003 -0.32398 D6 3.09210 -0.00369 0.00000 -0.06453 -0.06465 3.02745 D7 -2.91436 -0.00179 0.00000 -0.03637 -0.03617 -2.95054 D8 1.19617 -0.00220 0.00000 -0.04239 -0.04218 1.15399 D9 -1.00881 -0.00218 0.00000 -0.05666 -0.05667 -1.06548 D10 1.67870 -0.00202 0.00000 -0.02468 -0.02463 1.65407 D11 -0.49395 -0.00244 0.00000 -0.03069 -0.03063 -0.52458 D12 -2.69893 -0.00241 0.00000 -0.04497 -0.04512 -2.74405 D13 -0.72677 -0.00412 0.00000 -0.06114 -0.06111 -0.78788 D14 -2.89943 -0.00453 0.00000 -0.06716 -0.06711 -2.96654 D15 1.17878 -0.00450 0.00000 -0.08143 -0.08160 1.09718 D16 -0.91283 0.00200 0.00000 0.04617 0.04606 -0.86676 D17 -3.08893 0.00027 0.00000 0.01240 0.01216 -3.07677 D18 0.30684 0.00092 0.00000 0.03899 0.03881 0.34565 D19 2.06381 -0.00005 0.00000 0.00025 0.00024 2.06404 D20 -0.11229 -0.00179 0.00000 -0.03353 -0.03367 -0.14596 D21 -2.99970 -0.00113 0.00000 -0.00694 -0.00702 -3.00672 D22 -2.90669 -0.00142 0.00000 -0.03970 -0.03973 -2.94642 D23 -0.65832 -0.00496 0.00000 -0.08409 -0.08412 -0.74244 D24 1.76988 -0.00483 0.00000 -0.06506 -0.06522 1.70466 D25 -1.13123 0.00080 0.00000 -0.02367 -0.02344 -1.15467 D26 1.11714 -0.00275 0.00000 -0.06806 -0.06783 1.04931 D27 -2.73785 -0.00262 0.00000 -0.04903 -0.04893 -2.78678 D28 1.19083 -0.00117 0.00000 -0.03962 -0.03950 1.15133 D29 -2.84399 -0.00471 0.00000 -0.08401 -0.08389 -2.92787 D30 -0.41579 -0.00458 0.00000 -0.06498 -0.06498 -0.48077 D31 1.04500 -0.00296 0.00000 -0.05949 -0.06009 0.98490 D32 -1.87644 -0.00179 0.00000 -0.02717 -0.02777 -1.90421 D33 -0.18362 -0.00716 0.00000 -0.12236 -0.12217 -0.30579 D34 -3.10506 -0.00599 0.00000 -0.09004 -0.08985 3.08828 D35 -3.09612 -0.00208 0.00000 -0.03864 -0.03861 -3.13474 D36 0.26562 -0.00092 0.00000 -0.00632 -0.00629 0.25933 D37 -0.95525 0.00391 0.00000 0.06480 0.06458 -0.89066 D38 0.25314 0.00214 0.00000 0.05152 0.05137 0.30451 D39 3.07708 0.00136 0.00000 0.02470 0.02466 3.10174 D40 1.96352 0.00269 0.00000 0.03216 0.03196 1.99548 D41 -3.11127 0.00092 0.00000 0.01887 0.01875 -3.09253 D42 -0.28734 0.00014 0.00000 -0.00795 -0.00796 -0.29530 Item Value Threshold Converged? Maximum Force 0.021795 0.000450 NO RMS Force 0.003367 0.000300 NO Maximum Displacement 0.158403 0.001800 NO RMS Displacement 0.052972 0.001200 NO Predicted change in Energy=-1.357265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570025 0.006550 -0.390242 2 6 0 -1.072585 -0.469319 0.813914 3 6 0 -0.291909 0.244990 1.689038 4 6 0 0.285315 -0.042196 -1.707307 5 6 0 1.143631 0.479416 -0.745418 6 6 0 1.562594 -0.201691 0.366770 7 1 0 -2.227233 -0.645649 -0.934779 8 1 0 -1.152083 -1.530243 0.982116 9 1 0 1.298004 1.544844 -0.767907 10 1 0 1.453803 -1.270193 0.376944 11 1 0 2.251236 0.185176 1.091269 12 1 0 -1.641356 1.047122 -0.631267 13 1 0 0.116950 -0.185705 2.581209 14 1 0 -0.285800 1.316855 1.633113 15 1 0 0.081706 -1.085104 -1.826425 16 1 0 0.047324 0.604843 -2.530692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387043 0.000000 3 C 2.452313 1.373147 0.000000 4 C 2.275812 2.895320 3.456995 0.000000 5 C 2.777351 2.871102 2.835896 1.390688 0.000000 6 C 3.229509 2.686211 2.321012 2.441039 1.369817 7 H 1.074154 2.102910 3.379812 2.697008 3.558700 8 H 2.102326 1.077113 2.095492 3.393139 3.506195 9 H 3.276365 3.489800 3.202191 2.103974 1.076789 10 H 3.370783 2.686072 2.657984 2.686529 2.101674 11 H 4.102294 3.398982 2.613139 3.427618 2.164898 12 H 1.070500 2.170631 2.801470 2.461003 2.844551 13 H 3.422334 2.149131 1.071743 4.294218 3.544419 14 H 2.731318 2.116727 1.073340 3.651246 2.898618 15 H 2.445924 2.946688 3.777197 1.069253 2.178069 16 H 2.748690 3.687060 4.248611 1.073901 2.098768 6 7 8 9 10 6 C 0.000000 7 H 4.031614 0.000000 8 H 3.084343 2.369164 0.000000 9 H 2.099497 4.153721 4.303681 0.000000 10 H 1.074075 3.957359 2.687843 3.042925 0.000000 11 H 1.071818 4.985160 3.812763 2.492767 1.806726 12 H 3.580629 1.816823 3.079805 2.984331 3.995803 13 H 2.644595 4.250755 2.444448 3.950477 2.796798 14 H 2.706689 3.770233 3.046344 2.885362 3.361100 15 H 2.789902 2.513831 3.099724 3.084877 2.602257 16 H 3.367763 3.047011 4.282171 2.356950 3.734741 11 12 13 14 15 11 H 0.000000 12 H 4.343081 0.000000 13 H 2.629193 3.864130 0.000000 14 H 2.830344 2.652867 1.821752 0.000000 15 H 3.851417 2.990607 4.498600 4.227632 0.000000 16 H 4.260511 2.579742 5.173138 4.237359 1.831146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631070 -1.489060 0.153270 2 6 0 1.336734 -0.392749 -0.320046 3 6 0 1.494977 0.798001 0.345241 4 6 0 -1.522204 -0.816159 -0.146621 5 6 0 -1.322674 0.477618 0.322787 6 6 0 -0.623060 1.444104 -0.350149 7 1 0 0.655576 -2.378096 -0.449077 8 1 0 1.621675 -0.415326 -1.358541 9 1 0 -1.537081 0.648099 1.364152 10 1 0 -0.445442 1.302178 -1.399885 11 1 0 -0.497434 2.451703 -0.006992 12 1 0 0.380570 -1.631481 1.184258 13 1 0 2.001304 1.637753 -0.087291 14 1 0 1.342162 0.830910 1.407138 15 1 0 -1.393063 -1.110144 -1.166521 16 1 0 -2.097327 -1.466127 0.485865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5170635 3.5581623 2.2948497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4038023711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.001265 0.008420 -0.020895 Ang= 2.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724370. 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(RHF) = -231.599700997 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011603670 -0.002304991 -0.006572648 2 6 -0.012030294 -0.000189023 0.005103034 3 6 0.011227529 -0.004998844 -0.021329161 4 6 -0.012415589 0.007857699 0.025481383 5 6 0.007180598 -0.000558547 -0.005746336 6 6 -0.010130876 -0.000408466 0.006356907 7 1 0.001093007 0.002342200 -0.004469871 8 1 -0.001992096 0.000423742 0.000781506 9 1 0.004563588 -0.000859096 -0.002920944 10 1 0.000783014 0.000017320 0.002371510 11 1 0.001546728 0.004925616 -0.003890351 12 1 -0.005449947 0.001860109 0.008175617 13 1 -0.004018768 -0.001735060 0.001215484 14 1 0.003654181 -0.000101445 0.000103433 15 1 0.011083820 -0.002213072 -0.003309378 16 1 -0.006698565 -0.004058141 -0.001350185 ------------------------------------------------------------------- Cartesian Forces: Max 0.025481383 RMS 0.007214940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016024438 RMS 0.002744470 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08451 0.00817 0.01048 0.01988 0.02079 Eigenvalues --- 0.02305 0.02422 0.02517 0.02734 0.02866 Eigenvalues --- 0.02999 0.03506 0.03683 0.04358 0.06406 Eigenvalues --- 0.07250 0.08280 0.09483 0.10216 0.11558 Eigenvalues --- 0.12225 0.12510 0.13247 0.13817 0.15689 Eigenvalues --- 0.15781 0.18610 0.21642 0.36026 0.36030 Eigenvalues --- 0.36030 0.36045 0.36058 0.36058 0.36059 Eigenvalues --- 0.36165 0.36365 0.36375 0.40958 0.42985 Eigenvalues --- 0.44333 0.455541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D22 A10 A16 1 0.26300 0.23973 0.23097 -0.22742 0.21849 D32 D28 D39 A25 D31 1 0.20856 0.20747 0.20438 -0.20103 0.18645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03378 0.10789 0.00297 -0.08451 2 R2 -0.64604 0.03597 -0.02186 0.00817 3 R3 0.00186 -0.00261 0.00758 0.01048 4 R4 0.00167 0.00467 -0.00046 0.01988 5 R5 -0.03863 -0.08882 0.00065 0.02079 6 R6 -0.00001 -0.00092 -0.00147 0.02305 7 R7 0.66448 -0.15533 0.00203 0.02422 8 R8 -0.00153 -0.00284 -0.00326 0.02517 9 R9 -0.00127 0.00458 -0.00482 0.02734 10 R10 -0.03278 0.07802 -0.00047 0.02866 11 R11 -0.00117 0.00121 0.00235 0.02999 12 R12 -0.00158 -0.00153 -0.00526 0.03506 13 R13 0.03938 -0.11147 -0.00383 0.03683 14 R14 0.00001 0.00129 -0.00171 0.04358 15 R15 0.00157 0.00578 -0.00064 0.06406 16 R16 0.00192 -0.00248 0.00175 0.07250 17 A1 0.08124 0.13793 0.00115 0.08280 18 A2 -0.00002 -0.02734 0.00101 0.09483 19 A3 -0.00858 -0.04502 0.00053 0.10216 20 A4 -0.02060 -0.08997 0.00052 0.11558 21 A5 0.00544 0.12259 0.00011 0.12225 22 A6 -0.01379 -0.01457 -0.00041 0.12510 23 A7 0.00484 -0.03624 -0.00105 0.13247 24 A8 -0.00045 0.01001 -0.00044 0.13817 25 A9 -0.00376 0.02958 0.00007 0.15689 26 A10 -0.07677 -0.22742 0.00077 0.15781 27 A11 -0.00692 0.11323 0.00276 0.18610 28 A12 0.00672 -0.05292 -0.00313 0.21642 29 A13 0.02301 0.02733 0.00045 0.36026 30 A14 -0.00187 0.01377 -0.00003 0.36030 31 A15 0.01492 -0.01295 0.00002 0.36030 32 A16 -0.07120 0.21849 0.00002 0.36045 33 A17 -0.00586 0.07747 0.00001 0.36058 34 A18 0.01976 -0.11539 -0.00009 0.36058 35 A19 0.00623 -0.01573 0.00001 0.36059 36 A20 -0.00430 -0.03007 0.00001 0.36165 37 A21 0.01343 -0.01485 -0.00001 0.36365 38 A22 -0.00940 -0.06337 -0.00017 0.36375 39 A23 0.00241 0.01762 0.00080 0.40958 40 A24 0.00776 0.03957 0.00053 0.42985 41 A25 0.07918 -0.20103 -0.00003 0.44333 42 A26 0.00779 0.00325 -0.00006 0.45554 43 A27 -0.02898 0.03233 0.000001000.00000 44 A28 -0.00236 -0.03818 0.000001000.00000 45 A29 -0.00079 0.10413 0.000001000.00000 46 A30 -0.01652 -0.01228 0.000001000.00000 47 D1 0.07461 0.26300 0.000001000.00000 48 D2 0.07150 0.23973 0.000001000.00000 49 D3 0.06005 0.18447 0.000001000.00000 50 D4 0.05694 0.16121 0.000001000.00000 51 D5 -0.00736 -0.06878 0.000001000.00000 52 D6 -0.01046 -0.09205 0.000001000.00000 53 D7 -0.00950 0.15151 0.000001000.00000 54 D8 0.03593 0.10926 0.000001000.00000 55 D9 0.07806 0.09886 0.000001000.00000 56 D10 -0.09018 0.02169 0.000001000.00000 57 D11 -0.04476 -0.02056 0.000001000.00000 58 D12 -0.00263 -0.03095 0.000001000.00000 59 D13 -0.04441 -0.02738 0.000001000.00000 60 D14 0.00101 -0.06964 0.000001000.00000 61 D15 0.04314 -0.08003 0.000001000.00000 62 D16 0.06082 0.04913 0.000001000.00000 63 D17 0.05031 0.12255 0.000001000.00000 64 D18 -0.01462 -0.07560 0.000001000.00000 65 D19 0.06430 0.07034 0.000001000.00000 66 D20 0.05379 0.14376 0.000001000.00000 67 D21 -0.01114 -0.05438 0.000001000.00000 68 D22 0.00294 0.23097 0.000001000.00000 69 D23 0.04176 0.06684 0.000001000.00000 70 D24 0.08391 0.00920 0.000001000.00000 71 D25 -0.08847 0.18354 0.000001000.00000 72 D26 -0.04965 0.01941 0.000001000.00000 73 D27 -0.00751 -0.03823 0.000001000.00000 74 D28 -0.04252 0.20747 0.000001000.00000 75 D29 -0.00369 0.04334 0.000001000.00000 76 D30 0.03845 -0.01430 0.000001000.00000 77 D31 -0.06733 0.18645 0.000001000.00000 78 D32 -0.07221 0.20856 0.000001000.00000 79 D33 0.01380 -0.15206 0.000001000.00000 80 D34 0.00892 -0.12994 0.000001000.00000 81 D35 -0.04537 0.07555 0.000001000.00000 82 D36 -0.05025 0.09767 0.000001000.00000 83 D37 -0.07269 0.14626 0.000001000.00000 84 D38 0.00489 0.02023 0.000001000.00000 85 D39 -0.06731 0.20438 0.000001000.00000 86 D40 -0.06851 0.12074 0.000001000.00000 87 D41 0.00908 -0.00530 0.000001000.00000 88 D42 -0.06313 0.17885 0.000001000.00000 RFO step: Lambda0=1.042616605D-04 Lambda=-2.04780822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.04486228 RMS(Int)= 0.00739980 Iteration 2 RMS(Cart)= 0.01110445 RMS(Int)= 0.00046615 Iteration 3 RMS(Cart)= 0.00001887 RMS(Int)= 0.00046591 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62113 0.00087 0.00000 0.00045 0.00070 2.62183 R2 6.10289 -0.00184 0.00000 -0.05401 -0.05416 6.04872 R3 2.02986 0.00018 0.00000 0.00091 0.00091 2.03077 R4 2.02295 0.00033 0.00000 0.00180 0.00180 2.02475 R5 2.59487 0.00017 0.00000 0.00317 0.00351 2.59838 R6 2.03545 -0.00015 0.00000 -0.00089 -0.00089 2.03456 R7 6.53277 -0.01602 0.00000 -0.26931 -0.26963 6.26315 R8 2.02530 0.00018 0.00000 0.00122 0.00122 2.02652 R9 2.02832 -0.00009 0.00000 -0.00075 -0.00075 2.02757 R10 2.62802 0.00062 0.00000 -0.00185 -0.00152 2.62650 R11 2.02060 0.00042 0.00000 0.00213 0.00213 2.02273 R12 2.02938 0.00007 0.00000 0.00053 0.00053 2.02991 R13 2.58858 -0.00011 0.00000 0.00552 0.00572 2.59430 R14 2.03484 -0.00013 0.00000 -0.00080 -0.00080 2.03404 R15 2.02971 -0.00007 0.00000 -0.00082 -0.00082 2.02889 R16 2.02544 0.00014 0.00000 0.00150 0.00150 2.02695 A1 0.96003 0.00086 0.00000 0.00938 0.01028 0.97031 A2 2.03893 0.00059 0.00000 0.00814 0.00707 2.04600 A3 2.15658 -0.00177 0.00000 -0.02593 -0.02641 2.13017 A4 2.30927 0.00185 0.00000 0.04504 0.04464 2.35391 A5 1.75187 -0.00060 0.00000 -0.00769 -0.00803 1.74384 A6 2.02116 -0.00002 0.00000 -0.00652 -0.00737 2.01379 A7 2.18793 -0.00376 0.00000 -0.03530 -0.03528 2.15266 A8 2.03423 0.00177 0.00000 0.01414 0.01345 2.04769 A9 2.04296 0.00162 0.00000 0.01151 0.01082 2.05378 A10 0.95890 0.00151 0.00000 0.03310 0.03302 0.99193 A11 2.13930 0.00065 0.00000 0.00000 -0.00149 2.13781 A12 2.08233 -0.00089 0.00000 -0.00706 -0.00717 2.07516 A13 2.37570 0.00179 0.00000 0.03709 0.03700 2.41269 A14 1.60162 -0.00183 0.00000 -0.01881 -0.01858 1.58304 A15 2.02919 -0.00018 0.00000 -0.00742 -0.00752 2.02167 A16 0.91772 0.00254 0.00000 0.02967 0.02994 0.94766 A17 1.73015 0.00010 0.00000 0.00883 0.00924 1.73939 A18 2.29992 0.00131 0.00000 0.03282 0.03255 2.33247 A19 2.16568 -0.00155 0.00000 -0.02492 -0.02658 2.13910 A20 2.02763 0.00099 0.00000 0.01086 0.00947 2.03709 A21 2.04885 -0.00084 0.00000 -0.01329 -0.01479 2.03406 A22 2.16984 -0.00334 0.00000 -0.02645 -0.02637 2.14347 A23 2.03214 0.00165 0.00000 0.01261 0.01227 2.04442 A24 2.05453 0.00137 0.00000 0.00558 0.00511 2.05964 A25 1.02505 -0.00044 0.00000 -0.00201 -0.00193 1.02312 A26 1.53891 -0.00057 0.00000 0.00497 0.00482 1.54373 A27 2.43165 0.00186 0.00000 0.03640 0.03619 2.46783 A28 2.06162 -0.00045 0.00000 -0.00221 -0.00238 2.05924 A29 2.17228 0.00020 0.00000 -0.00849 -0.00848 2.16379 A30 2.00176 -0.00011 0.00000 -0.00423 -0.00514 1.99662 D1 1.04480 -0.00403 0.00000 -0.10874 -0.10854 0.93625 D2 -1.88696 -0.00214 0.00000 -0.05527 -0.05531 -1.94226 D3 -3.06495 -0.00195 0.00000 -0.05628 -0.05607 -3.12102 D4 0.28649 -0.00005 0.00000 -0.00281 -0.00284 0.28365 D5 -0.32398 -0.00537 0.00000 -0.12717 -0.12698 -0.45097 D6 3.02745 -0.00348 0.00000 -0.07370 -0.07375 2.95370 D7 -2.95054 -0.00151 0.00000 -0.04353 -0.04316 -2.99370 D8 1.15399 -0.00158 0.00000 -0.03789 -0.03738 1.11661 D9 -1.06548 -0.00213 0.00000 -0.06828 -0.06819 -1.13367 D10 1.65407 -0.00199 0.00000 -0.03618 -0.03625 1.61782 D11 -0.52458 -0.00206 0.00000 -0.03054 -0.03047 -0.55506 D12 -2.74405 -0.00261 0.00000 -0.06093 -0.06128 -2.80533 D13 -0.78788 -0.00350 0.00000 -0.07264 -0.07263 -0.86051 D14 -2.96654 -0.00357 0.00000 -0.06700 -0.06685 -3.03339 D15 1.09718 -0.00412 0.00000 -0.09739 -0.09766 0.99952 D16 -0.86676 0.00221 0.00000 0.05495 0.05469 -0.81207 D17 -3.07677 -0.00019 0.00000 -0.00057 -0.00091 -3.07768 D18 0.34565 0.00163 0.00000 0.06214 0.06185 0.40750 D19 2.06404 0.00032 0.00000 0.00149 0.00154 2.06559 D20 -0.14596 -0.00208 0.00000 -0.05403 -0.05406 -0.20002 D21 -3.00672 -0.00026 0.00000 0.00868 0.00870 -2.99802 D22 -2.94642 -0.00139 0.00000 -0.04897 -0.04914 -2.99555 D23 -0.74244 -0.00442 0.00000 -0.09970 -0.09998 -0.84242 D24 1.70466 -0.00410 0.00000 -0.06726 -0.06760 1.63707 D25 -1.15467 0.00011 0.00000 -0.03693 -0.03651 -1.19118 D26 1.04931 -0.00293 0.00000 -0.08766 -0.08735 0.96195 D27 -2.78678 -0.00261 0.00000 -0.05522 -0.05497 -2.84175 D28 1.15133 -0.00106 0.00000 -0.04036 -0.04021 1.11112 D29 -2.92787 -0.00409 0.00000 -0.09109 -0.09105 -3.01893 D30 -0.48077 -0.00378 0.00000 -0.05865 -0.05867 -0.53944 D31 0.98490 -0.00239 0.00000 -0.07279 -0.07366 0.91124 D32 -1.90421 -0.00119 0.00000 -0.03564 -0.03642 -1.94063 D33 -0.30579 -0.00642 0.00000 -0.13868 -0.13835 -0.44414 D34 3.08828 -0.00522 0.00000 -0.10153 -0.10111 2.98717 D35 -3.13474 -0.00112 0.00000 -0.03552 -0.03568 3.11276 D36 0.25933 0.00008 0.00000 0.00164 0.00156 0.26089 D37 -0.89066 0.00327 0.00000 0.06387 0.06354 -0.82712 D38 0.30451 0.00249 0.00000 0.07123 0.07090 0.37541 D39 3.10174 0.00119 0.00000 0.01810 0.01817 3.11991 D40 1.99548 0.00208 0.00000 0.02714 0.02689 2.02237 D41 -3.09253 0.00130 0.00000 0.03449 0.03425 -3.05828 D42 -0.29530 0.00000 0.00000 -0.01863 -0.01849 -0.31378 Item Value Threshold Converged? Maximum Force 0.016024 0.000450 NO RMS Force 0.002744 0.000300 NO Maximum Displacement 0.138819 0.001800 NO RMS Displacement 0.051628 0.001200 NO Predicted change in Energy=-1.140561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549663 0.014374 -0.417076 2 6 0 -1.087570 -0.488672 0.790535 3 6 0 -0.243709 0.205670 1.625055 4 6 0 0.242757 -0.047694 -1.643559 5 6 0 1.138106 0.495911 -0.729980 6 6 0 1.538912 -0.166991 0.403431 7 1 0 -2.221429 -0.604879 -0.982850 8 1 0 -1.202707 -1.545279 0.962227 9 1 0 1.308277 1.557491 -0.781521 10 1 0 1.440788 -1.235957 0.423161 11 1 0 2.242825 0.226455 1.110684 12 1 0 -1.630174 1.066836 -0.601077 13 1 0 0.150838 -0.218081 2.527707 14 1 0 -0.215054 1.276237 1.559653 15 1 0 0.111603 -1.103230 -1.763376 16 1 0 -0.024229 0.567504 -2.482679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387411 0.000000 3 C 2.431545 1.375004 0.000000 4 C 2.172759 2.808744 3.314314 0.000000 5 C 2.748433 2.869669 2.745876 1.389886 0.000000 6 C 3.200847 2.674273 2.192938 2.425782 1.372846 7 H 1.074637 2.108087 3.371874 2.611361 3.544313 8 H 2.110776 1.076640 2.103531 3.335004 3.536867 9 H 3.268309 3.521111 3.166652 2.110701 1.076367 10 H 3.348451 2.661953 2.521977 2.668067 2.102550 11 H 4.094141 3.421321 2.539264 3.414862 2.163574 12 H 1.071454 2.156526 2.760354 2.415950 2.829478 13 H 3.408443 2.150498 1.072387 4.175756 3.478075 14 H 2.698322 2.113701 1.072945 3.496134 2.771708 15 H 2.412751 2.887586 3.649784 1.070381 2.163069 16 H 2.626712 3.600018 4.129476 1.074184 2.104305 6 7 8 9 10 6 C 0.000000 7 H 4.031586 0.000000 8 H 3.119039 2.388613 0.000000 9 H 2.105028 4.144297 4.355787 0.000000 10 H 1.073641 3.973281 2.715574 3.045024 0.000000 11 H 1.072614 5.000357 3.877213 2.495090 1.804051 12 H 3.546050 1.813825 3.074051 2.984593 3.972748 13 H 2.538091 4.254559 2.458509 3.929797 2.670048 14 H 2.548755 3.745459 3.048497 2.807265 3.216294 15 H 2.758406 2.510103 3.058060 3.078231 2.562283 16 H 3.363410 2.907173 4.209518 2.376885 3.720571 11 12 13 14 15 11 H 0.000000 12 H 4.317000 0.000000 13 H 2.565536 3.822604 0.000000 14 H 2.710126 2.591365 1.817688 0.000000 15 H 3.817118 3.015612 4.381600 4.100133 0.000000 16 H 4.262406 2.523652 5.074619 4.108426 1.824061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724860 -1.425949 0.180242 2 6 0 1.368937 -0.295459 -0.301492 3 6 0 1.330227 0.924115 0.332367 4 6 0 -1.362140 -0.939855 -0.178958 5 6 0 -1.357640 0.363394 0.304056 6 6 0 -0.706625 1.390598 -0.332919 7 1 0 0.836648 -2.333562 -0.384193 8 1 0 1.708006 -0.317466 -1.323110 9 1 0 -1.645756 0.507319 1.331111 10 1 0 -0.488920 1.277783 -1.378186 11 1 0 -0.706787 2.406056 0.012546 12 1 0 0.507624 -1.556341 1.221308 13 1 0 1.785070 1.802850 -0.081101 14 1 0 1.125047 0.955062 1.385056 15 1 0 -1.226666 -1.170586 -1.215358 16 1 0 -1.879982 -1.672183 0.412149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399742 3.7728206 2.3769691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8994055233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 0.001070 0.010434 -0.044890 Ang= 5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724548. 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(RHF) = -231.610438320 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009044593 -0.001190043 -0.004929980 2 6 -0.008991103 -0.000379508 0.004058223 3 6 0.010281891 -0.002312583 -0.014585366 4 6 -0.009343634 0.005258762 0.017024449 5 6 0.005513734 0.000385421 -0.005167913 6 6 -0.008832110 -0.002804398 0.006123864 7 1 0.000870191 0.002136710 -0.003734918 8 1 -0.001400891 0.000400495 0.000476355 9 1 0.003009038 -0.000600566 -0.002055213 10 1 0.002327934 -0.000341779 0.001282668 11 1 0.001500684 0.004434174 -0.003641045 12 1 -0.004507419 0.001004937 0.005927361 13 1 -0.004412096 -0.001394654 0.001638169 14 1 0.001561675 0.000173204 0.001884534 15 1 0.008028609 -0.001163184 -0.002796920 16 1 -0.004651095 -0.003606988 -0.001504268 ------------------------------------------------------------------- Cartesian Forces: Max 0.017024449 RMS 0.005379216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008754303 RMS 0.001909615 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08314 0.00939 0.01233 0.01995 0.02095 Eigenvalues --- 0.02266 0.02392 0.02469 0.02777 0.02819 Eigenvalues --- 0.03000 0.03605 0.03936 0.04368 0.06416 Eigenvalues --- 0.07311 0.08101 0.09240 0.09895 0.11434 Eigenvalues --- 0.12174 0.12769 0.13136 0.14287 0.15494 Eigenvalues --- 0.15620 0.18693 0.21504 0.36027 0.36030 Eigenvalues --- 0.36030 0.36046 0.36058 0.36058 0.36059 Eigenvalues --- 0.36166 0.36365 0.36375 0.41142 0.43007 Eigenvalues --- 0.44306 0.455751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D22 A10 A16 1 0.25094 0.23199 0.22733 -0.22397 0.22091 D39 D32 D28 A25 R7 1 0.20573 0.20428 0.20281 -0.19798 -0.18241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03278 0.10825 0.00409 -0.08314 2 R2 -0.65093 0.02844 -0.00702 0.00939 3 R3 0.00178 -0.00261 -0.01387 0.01233 4 R4 0.00154 0.00468 0.00023 0.01995 5 R5 -0.03644 -0.08977 -0.00058 0.02095 6 R6 0.00000 -0.00094 -0.00149 0.02266 7 R7 0.66229 -0.18241 0.00126 0.02392 8 R8 -0.00163 -0.00285 -0.00059 0.02469 9 R9 -0.00134 0.00440 -0.00340 0.02777 10 R10 -0.03208 0.07757 -0.00003 0.02819 11 R11 -0.00131 0.00117 0.00151 0.03000 12 R12 -0.00165 -0.00161 -0.00204 0.03605 13 R13 0.03722 -0.11154 -0.00415 0.03936 14 R14 0.00001 0.00120 -0.00060 0.04368 15 R15 0.00151 0.00554 -0.00020 0.06416 16 R16 0.00181 -0.00242 0.00081 0.07311 17 A1 0.07712 0.13893 0.00123 0.08101 18 A2 -0.00023 -0.03228 0.00129 0.09240 19 A3 -0.01108 -0.05251 0.00067 0.09895 20 A4 -0.01906 -0.08591 0.00081 0.11434 21 A5 0.00737 0.12452 0.00030 0.12174 22 A6 -0.01445 -0.02034 0.00018 0.12769 23 A7 0.00432 -0.03529 0.00059 0.13136 24 A8 0.00201 0.01086 -0.00007 0.14287 25 A9 -0.00588 0.02767 0.00005 0.15494 26 A10 -0.07600 -0.22397 0.00030 0.15620 27 A11 -0.00394 0.11821 0.00055 0.18693 28 A12 0.00697 -0.05108 -0.00311 0.21504 29 A13 0.02225 0.02617 0.00044 0.36027 30 A14 -0.00328 0.01084 -0.00003 0.36030 31 A15 0.01561 -0.00987 0.00017 0.36030 32 A16 -0.07253 0.22091 0.00031 0.36046 33 A17 -0.00749 0.08877 0.00009 0.36058 34 A18 0.01834 -0.11701 -0.00018 0.36058 35 A19 0.01029 -0.02954 0.00004 0.36059 36 A20 -0.00317 -0.03350 0.00011 0.36166 37 A21 0.01446 -0.02027 -0.00009 0.36365 38 A22 -0.00536 -0.06322 -0.00010 0.36375 39 A23 -0.00166 0.01708 0.00231 0.41142 40 A24 0.00765 0.03819 0.00058 0.43007 41 A25 0.07661 -0.19798 -0.00058 0.44306 42 A26 0.00654 -0.00054 -0.00068 0.45575 43 A27 -0.02587 0.03495 0.000001000.00000 44 A28 -0.00446 -0.03628 0.000001000.00000 45 A29 -0.00172 0.10744 0.000001000.00000 46 A30 -0.01607 -0.01073 0.000001000.00000 47 D1 0.07032 0.25094 0.000001000.00000 48 D2 0.06919 0.23199 0.000001000.00000 49 D3 0.05667 0.17844 0.000001000.00000 50 D4 0.05555 0.15949 0.000001000.00000 51 D5 -0.00816 -0.07628 0.000001000.00000 52 D6 -0.00929 -0.09522 0.000001000.00000 53 D7 -0.00701 0.15042 0.000001000.00000 54 D8 0.03817 0.10608 0.000001000.00000 55 D9 0.08323 0.09293 0.000001000.00000 56 D10 -0.08967 0.01991 0.000001000.00000 57 D11 -0.04449 -0.02443 0.000001000.00000 58 D12 0.00057 -0.03758 0.000001000.00000 59 D13 -0.04318 -0.03267 0.000001000.00000 60 D14 0.00200 -0.07701 0.000001000.00000 61 D15 0.04706 -0.09015 0.000001000.00000 62 D16 0.06120 0.05345 0.000001000.00000 63 D17 0.05423 0.12281 0.000001000.00000 64 D18 -0.01271 -0.07021 0.000001000.00000 65 D19 0.06345 0.07006 0.000001000.00000 66 D20 0.05647 0.13941 0.000001000.00000 67 D21 -0.01046 -0.05360 0.000001000.00000 68 D22 0.00424 0.22733 0.000001000.00000 69 D23 0.04235 0.06412 0.000001000.00000 70 D24 0.08611 0.00432 0.000001000.00000 71 D25 -0.08659 0.17757 0.000001000.00000 72 D26 -0.04847 0.01436 0.000001000.00000 73 D27 -0.00471 -0.04544 0.000001000.00000 74 D28 -0.04048 0.20281 0.000001000.00000 75 D29 -0.00236 0.03961 0.000001000.00000 76 D30 0.04139 -0.02019 0.000001000.00000 77 D31 -0.06541 0.17980 0.000001000.00000 78 D32 -0.06920 0.20428 0.000001000.00000 79 D33 0.01346 -0.15611 0.000001000.00000 80 D34 0.00967 -0.13162 0.000001000.00000 81 D35 -0.04824 0.07449 0.000001000.00000 82 D36 -0.05203 0.09897 0.000001000.00000 83 D37 -0.06803 0.15812 0.000001000.00000 84 D38 0.00675 0.02916 0.000001000.00000 85 D39 -0.06346 0.20573 0.000001000.00000 86 D40 -0.06569 0.12995 0.000001000.00000 87 D41 0.00910 0.00099 0.000001000.00000 88 D42 -0.06112 0.17756 0.000001000.00000 RFO step: Lambda0=2.006496879D-04 Lambda=-1.14722413D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.04874234 RMS(Int)= 0.00513838 Iteration 2 RMS(Cart)= 0.00673948 RMS(Int)= 0.00096537 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00096533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62183 0.00137 0.00000 -0.00413 -0.00384 2.61798 R2 6.04872 -0.00125 0.00000 -0.06158 -0.06183 5.98690 R3 2.03077 0.00019 0.00000 0.00154 0.00154 2.03231 R4 2.02475 0.00031 0.00000 0.00231 0.00231 2.02707 R5 2.59838 0.00127 0.00000 0.01591 0.01643 2.61481 R6 2.03456 -0.00017 0.00000 -0.00120 -0.00120 2.03336 R7 6.26315 -0.00875 0.00000 -0.24122 -0.24165 6.02149 R8 2.02652 0.00031 0.00000 0.00243 0.00243 2.02895 R9 2.02757 0.00010 0.00000 -0.00016 -0.00016 2.02742 R10 2.62650 0.00077 0.00000 -0.00594 -0.00542 2.62109 R11 2.02273 0.00048 0.00000 0.00356 0.00356 2.02628 R12 2.02991 0.00027 0.00000 0.00176 0.00176 2.03168 R13 2.59430 0.00112 0.00000 0.02026 0.02049 2.61480 R14 2.03404 -0.00002 0.00000 -0.00055 -0.00055 2.03349 R15 2.02889 0.00015 0.00000 0.00010 0.00010 2.02899 R16 2.02695 0.00021 0.00000 0.00230 0.00230 2.02925 A1 0.97031 0.00152 0.00000 0.01835 0.01901 0.98932 A2 2.04600 0.00007 0.00000 0.01660 0.01485 2.06085 A3 2.13017 -0.00129 0.00000 -0.04024 -0.04103 2.08914 A4 2.35391 0.00072 0.00000 0.04877 0.04804 2.40196 A5 1.74384 -0.00008 0.00000 -0.01145 -0.01124 1.73261 A6 2.01379 -0.00009 0.00000 -0.01093 -0.01187 2.00192 A7 2.15266 -0.00319 0.00000 -0.04385 -0.04381 2.10885 A8 2.04769 0.00137 0.00000 0.01558 0.01459 2.06228 A9 2.05378 0.00149 0.00000 0.01395 0.01302 2.06680 A10 0.99193 0.00028 0.00000 0.04315 0.04392 1.03585 A11 2.13781 0.00065 0.00000 -0.01623 -0.01982 2.11799 A12 2.07516 -0.00036 0.00000 -0.00947 -0.01158 2.06358 A13 2.41269 0.00200 0.00000 0.06003 0.06019 2.47288 A14 1.58304 -0.00002 0.00000 0.00552 0.00538 1.58842 A15 2.02167 -0.00106 0.00000 -0.01532 -0.01830 2.00337 A16 0.94766 0.00245 0.00000 0.02988 0.03017 0.97782 A17 1.73939 0.00024 0.00000 0.00710 0.00757 1.74696 A18 2.33247 0.00089 0.00000 0.05037 0.04986 2.38234 A19 2.13910 -0.00127 0.00000 -0.04232 -0.04441 2.09468 A20 2.03709 0.00044 0.00000 0.01905 0.01664 2.05374 A21 2.03406 -0.00080 0.00000 -0.02200 -0.02440 2.00966 A22 2.14347 -0.00315 0.00000 -0.03184 -0.03151 2.11196 A23 2.04442 0.00133 0.00000 0.01350 0.01304 2.05745 A24 2.05964 0.00154 0.00000 0.00819 0.00752 2.06716 A25 1.02312 -0.00072 0.00000 0.00947 0.01027 1.03338 A26 1.54373 0.00075 0.00000 0.03332 0.03256 1.57629 A27 2.46783 0.00122 0.00000 0.03836 0.03782 2.50565 A28 2.05924 -0.00007 0.00000 -0.00338 -0.00486 2.05438 A29 2.16379 0.00010 0.00000 -0.02964 -0.03018 2.13361 A30 1.99662 -0.00058 0.00000 -0.00479 -0.00826 1.98837 D1 0.93625 -0.00188 0.00000 -0.12231 -0.12209 0.81416 D2 -1.94226 -0.00068 0.00000 -0.06135 -0.06153 -2.00379 D3 -3.12102 -0.00085 0.00000 -0.06842 -0.06794 3.09423 D4 0.28365 0.00035 0.00000 -0.00745 -0.00737 0.27628 D5 -0.45097 -0.00397 0.00000 -0.15264 -0.15212 -0.60309 D6 2.95370 -0.00277 0.00000 -0.09168 -0.09155 2.86215 D7 -2.99370 -0.00071 0.00000 -0.05420 -0.05345 -3.04715 D8 1.11661 -0.00038 0.00000 -0.02039 -0.01942 1.09719 D9 -1.13367 -0.00167 0.00000 -0.10179 -0.10178 -1.23545 D10 1.61782 -0.00181 0.00000 -0.06800 -0.06811 1.54971 D11 -0.55506 -0.00148 0.00000 -0.03419 -0.03408 -0.58913 D12 -2.80533 -0.00277 0.00000 -0.11559 -0.11644 -2.92178 D13 -0.86051 -0.00258 0.00000 -0.09993 -0.09981 -0.96032 D14 -3.03339 -0.00226 0.00000 -0.06612 -0.06578 -3.09916 D15 0.99952 -0.00355 0.00000 -0.14752 -0.14814 0.85138 D16 -0.81207 0.00159 0.00000 0.05843 0.05795 -0.75412 D17 -3.07768 -0.00074 0.00000 -0.03275 -0.03240 -3.11008 D18 0.40750 0.00211 0.00000 0.11067 0.10977 0.51728 D19 2.06559 0.00037 0.00000 -0.00254 -0.00258 2.06301 D20 -0.20002 -0.00196 0.00000 -0.09372 -0.09293 -0.29295 D21 -2.99802 0.00089 0.00000 0.04970 0.04925 -2.94877 D22 -2.99555 -0.00082 0.00000 -0.06235 -0.06243 -3.05798 D23 -0.84242 -0.00325 0.00000 -0.12906 -0.12951 -0.97193 D24 1.63707 -0.00312 0.00000 -0.08579 -0.08627 1.55079 D25 -1.19118 -0.00034 0.00000 -0.06895 -0.06851 -1.25969 D26 0.96195 -0.00278 0.00000 -0.13567 -0.13559 0.82637 D27 -2.84175 -0.00265 0.00000 -0.09240 -0.09235 -2.93410 D28 1.11112 -0.00025 0.00000 -0.02706 -0.02661 1.08451 D29 -3.01893 -0.00269 0.00000 -0.09378 -0.09369 -3.11262 D30 -0.53944 -0.00256 0.00000 -0.05051 -0.05046 -0.58990 D31 0.91124 -0.00111 0.00000 -0.08711 -0.08851 0.82273 D32 -1.94063 -0.00028 0.00000 -0.04869 -0.04999 -1.99062 D33 -0.44414 -0.00456 0.00000 -0.15886 -0.15815 -0.60230 D34 2.98717 -0.00373 0.00000 -0.12044 -0.11963 2.86754 D35 3.11276 0.00000 0.00000 -0.03189 -0.03217 3.08059 D36 0.26089 0.00083 0.00000 0.00653 0.00635 0.26724 D37 -0.82712 0.00216 0.00000 0.05879 0.05831 -0.76881 D38 0.37541 0.00270 0.00000 0.11668 0.11586 0.49127 D39 3.11991 0.00095 0.00000 0.00273 0.00333 3.12324 D40 2.02237 0.00129 0.00000 0.02081 0.02039 2.04276 D41 -3.05828 0.00182 0.00000 0.07869 0.07794 -2.98034 D42 -0.31378 0.00007 0.00000 -0.03526 -0.03459 -0.34837 Item Value Threshold Converged? Maximum Force 0.008754 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.137298 0.001800 NO RMS Displacement 0.051008 0.001200 NO Predicted change in Energy=-7.768491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534298 0.025233 -0.431524 2 6 0 -1.115337 -0.506334 0.777267 3 6 0 -0.190683 0.159532 1.562288 4 6 0 0.210449 -0.054951 -1.591515 5 6 0 1.137633 0.510834 -0.728938 6 6 0 1.507597 -0.130318 0.440099 7 1 0 -2.220551 -0.550266 -1.026880 8 1 0 -1.275362 -1.555722 0.953245 9 1 0 1.328524 1.566168 -0.817116 10 1 0 1.453151 -1.202443 0.460212 11 1 0 2.235378 0.281482 1.113796 12 1 0 -1.628716 1.088181 -0.540449 13 1 0 0.161332 -0.258185 2.486610 14 1 0 -0.160260 1.230803 1.512403 15 1 0 0.171511 -1.119492 -1.713929 16 1 0 -0.080797 0.515172 -2.455235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385376 0.000000 3 C 2.408033 1.383698 0.000000 4 C 2.096700 2.751832 3.186437 0.000000 5 C 2.731937 2.894677 2.671620 1.387019 0.000000 6 C 3.168130 2.671114 2.056083 2.411582 1.383690 7 H 1.075450 2.116217 3.365705 2.544388 3.534417 8 H 2.117558 1.076007 2.118858 3.306925 3.594849 9 H 3.273975 3.579075 3.154073 2.116084 1.076078 10 H 3.350706 2.679966 2.402444 2.659065 2.109253 11 H 4.082173 3.458496 2.470180 3.395914 2.157155 12 H 1.072678 2.131293 2.711426 2.407076 2.832232 13 H 3.386885 2.147862 1.073672 4.083480 3.447361 14 H 2.668376 2.114294 1.072863 3.380073 2.688213 15 H 2.421723 2.870191 3.535631 1.072264 2.135781 16 H 2.539313 3.544406 4.034730 1.075117 2.112982 6 7 8 9 10 6 C 0.000000 7 H 4.028333 0.000000 8 H 3.168589 2.413549 0.000000 9 H 2.119132 4.137539 4.434027 0.000000 10 H 1.073695 4.016574 2.795115 3.051607 0.000000 11 H 1.073831 5.012944 3.965651 2.490226 1.800301 12 H 3.504664 1.808699 3.057156 3.008369 3.968146 13 H 2.452954 4.254796 2.469595 3.950342 2.581996 14 H 2.405043 3.723569 3.053003 2.784889 3.103366 15 H 2.720924 2.553040 3.065543 3.058712 2.525148 16 H 3.364909 2.784583 4.163331 2.402959 3.715243 11 12 13 14 15 11 H 0.000000 12 H 4.280013 0.000000 13 H 2.545098 3.765641 0.000000 14 H 2.607524 2.528024 1.808198 0.000000 15 H 3.770716 3.080859 4.287946 4.005393 0.000000 16 H 4.261134 2.528003 5.007847 4.032443 1.812545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962579 -1.256616 0.207283 2 6 0 1.422512 -0.044112 -0.280124 3 6 0 1.039411 1.148058 0.308589 4 6 0 -1.089843 -1.164794 -0.211383 5 6 0 -1.413437 0.089519 0.284407 6 6 0 -0.920137 1.238894 -0.307362 7 1 0 1.252575 -2.153271 -0.310890 8 1 0 1.821957 -0.016910 -1.278870 9 1 0 -1.787009 0.151509 1.291653 10 1 0 -0.692123 1.202161 -1.355923 11 1 0 -1.170898 2.220102 0.049657 12 1 0 0.802407 -1.379586 1.260782 13 1 0 1.367765 2.093677 -0.079691 14 1 0 0.813211 1.146570 1.357334 15 1 0 -0.958760 -1.307260 -1.266025 16 1 0 -1.455633 -2.022680 0.323507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989920 3.9254433 2.4384400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8782307477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995078 -0.000855 0.010224 -0.098565 Ang= -11.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724606. 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(RHF) = -231.617301042 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420936 -0.000115375 0.000690292 2 6 -0.002778461 -0.001656265 -0.002023123 3 6 0.009590390 0.002181034 -0.004720452 4 6 0.000800606 0.002398831 0.004668927 5 6 -0.000014409 0.001116191 -0.004179733 6 6 -0.007372219 -0.005416271 0.005498663 7 1 0.000837814 0.001398156 -0.002421745 8 1 0.000094836 0.000116580 0.000231201 9 1 0.001039130 -0.000214397 -0.000110411 10 1 0.003421849 -0.000681600 0.000063673 11 1 0.000828629 0.003280116 -0.002228825 12 1 -0.000977338 0.000359662 0.000784644 13 1 -0.003193806 -0.000998544 0.001483986 14 1 -0.000954560 0.000802136 0.003368037 15 1 0.000883708 -0.000457933 -0.000323409 16 1 -0.002627107 -0.002112322 -0.000781726 ------------------------------------------------------------------- Cartesian Forces: Max 0.009590390 RMS 0.002793089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059888 RMS 0.001162640 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08205 0.00877 0.01401 0.02002 0.02118 Eigenvalues --- 0.02212 0.02361 0.02430 0.02763 0.03019 Eigenvalues --- 0.03080 0.03686 0.04009 0.04386 0.06474 Eigenvalues --- 0.07475 0.07999 0.08999 0.09448 0.11215 Eigenvalues --- 0.11994 0.12706 0.12950 0.15185 0.15218 Eigenvalues --- 0.15428 0.18753 0.21383 0.36027 0.36030 Eigenvalues --- 0.36030 0.36048 0.36058 0.36059 0.36060 Eigenvalues --- 0.36168 0.36365 0.36375 0.41407 0.43035 Eigenvalues --- 0.44289 0.456651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D22 D2 A10 A16 1 0.24939 0.23211 0.22869 -0.22469 0.21951 D28 D32 D39 A25 D31 1 0.20750 0.20254 0.20219 -0.19583 0.18129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03185 0.10831 -0.00115 -0.08205 2 R2 -0.65647 0.03096 -0.00325 0.00877 3 R3 0.00173 -0.00265 -0.00570 0.01401 4 R4 0.00145 0.00450 0.00012 0.02002 5 R5 -0.03349 -0.09169 -0.00029 0.02118 6 R6 0.00000 -0.00090 -0.00070 0.02212 7 R7 0.65888 -0.17509 -0.00007 0.02361 8 R8 -0.00171 -0.00304 -0.00062 0.02430 9 R9 -0.00141 0.00425 0.00001 0.02763 10 R10 -0.03198 0.07729 0.00041 0.03019 11 R11 -0.00141 0.00094 0.00025 0.03080 12 R12 -0.00171 -0.00169 -0.00045 0.03686 13 R13 0.03445 -0.11270 -0.00064 0.04009 14 R14 0.00001 0.00121 -0.00131 0.04386 15 R15 0.00144 0.00539 0.00099 0.06474 16 R16 0.00174 -0.00257 0.00051 0.07475 17 A1 0.07458 0.13968 0.00157 0.07999 18 A2 -0.00035 -0.03753 -0.00023 0.08999 19 A3 -0.01482 -0.05880 0.00061 0.09448 20 A4 -0.01752 -0.08793 0.00215 0.11215 21 A5 0.00925 0.12820 -0.00035 0.11994 22 A6 -0.01542 -0.02582 0.00042 0.12706 23 A7 0.00176 -0.03135 0.00291 0.12950 24 A8 0.00610 0.01104 -0.00123 0.15185 25 A9 -0.00784 0.02489 -0.00184 0.15218 26 A10 -0.07476 -0.22469 -0.00001 0.15428 27 A11 0.00163 0.12890 0.00072 0.18753 28 A12 0.00965 -0.04199 0.00222 0.21383 29 A13 0.02063 0.01923 0.00026 0.36027 30 A14 -0.00621 0.00712 0.00000 0.36030 31 A15 0.01608 -0.00307 0.00029 0.36030 32 A16 -0.07428 0.21951 0.00079 0.36048 33 A17 -0.00940 0.10007 0.00008 0.36058 34 A18 0.01725 -0.12247 -0.00023 0.36059 35 A19 0.01502 -0.04131 0.00036 0.36060 36 A20 -0.00075 -0.03935 0.00042 0.36168 37 A21 0.01532 -0.02464 -0.00005 0.36365 38 A22 -0.00136 -0.06133 -0.00006 0.36375 39 A23 -0.00619 0.01548 0.00417 0.41407 40 A24 0.00784 0.03742 0.00117 0.43035 41 A25 0.07460 -0.19583 0.00193 0.44289 42 A26 0.00686 -0.00781 0.00443 0.45665 43 A27 -0.02140 0.03244 0.000001000.00000 44 A28 -0.00872 -0.02898 0.000001000.00000 45 A29 -0.00434 0.11540 0.000001000.00000 46 A30 -0.01572 -0.00666 0.000001000.00000 47 D1 0.06424 0.24939 0.000001000.00000 48 D2 0.06560 0.22869 0.000001000.00000 49 D3 0.05364 0.17818 0.000001000.00000 50 D4 0.05500 0.15748 0.000001000.00000 51 D5 -0.01027 -0.06611 0.000001000.00000 52 D6 -0.00891 -0.08682 0.000001000.00000 53 D7 -0.00385 0.15272 0.000001000.00000 54 D8 0.03951 0.10944 0.000001000.00000 55 D9 0.08789 0.09612 0.000001000.00000 56 D10 -0.08926 0.02144 0.000001000.00000 57 D11 -0.04589 -0.02183 0.000001000.00000 58 D12 0.00248 -0.03516 0.000001000.00000 59 D13 -0.04174 -0.02936 0.000001000.00000 60 D14 0.00163 -0.07263 0.000001000.00000 61 D15 0.05000 -0.08596 0.000001000.00000 62 D16 0.06102 0.05318 0.000001000.00000 63 D17 0.05690 0.12020 0.000001000.00000 64 D18 -0.01082 -0.07137 0.000001000.00000 65 D19 0.06218 0.07139 0.000001000.00000 66 D20 0.05806 0.13842 0.000001000.00000 67 D21 -0.00966 -0.05315 0.000001000.00000 68 D22 0.00344 0.23211 0.000001000.00000 69 D23 0.04123 0.07550 0.000001000.00000 70 D24 0.08788 0.00676 0.000001000.00000 71 D25 -0.08724 0.17683 0.000001000.00000 72 D26 -0.04945 0.02021 0.000001000.00000 73 D27 -0.00280 -0.04852 0.000001000.00000 74 D28 -0.03942 0.20750 0.000001000.00000 75 D29 -0.00163 0.05088 0.000001000.00000 76 D30 0.04502 -0.01785 0.000001000.00000 77 D31 -0.06346 0.18129 0.000001000.00000 78 D32 -0.06593 0.20254 0.000001000.00000 79 D33 0.01179 -0.13892 0.000001000.00000 80 D34 0.00933 -0.11767 0.000001000.00000 81 D35 -0.05154 0.07770 0.000001000.00000 82 D36 -0.05400 0.09895 0.000001000.00000 83 D37 -0.06246 0.16231 0.000001000.00000 84 D38 0.00936 0.02905 0.000001000.00000 85 D39 -0.05899 0.20219 0.000001000.00000 86 D40 -0.06256 0.13680 0.000001000.00000 87 D41 0.00926 0.00354 0.000001000.00000 88 D42 -0.05909 0.17668 0.000001000.00000 RFO step: Lambda0=1.623515291D-05 Lambda=-3.18169670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03808865 RMS(Int)= 0.00157984 Iteration 2 RMS(Cart)= 0.00144255 RMS(Int)= 0.00095139 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00095139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 0.00136 0.00000 0.00490 0.00478 2.62276 R2 5.98690 -0.00195 0.00000 -0.07705 -0.07679 5.91011 R3 2.03231 0.00006 0.00000 0.00068 0.00068 2.03299 R4 2.02707 0.00036 0.00000 0.00214 0.00214 2.02921 R5 2.61481 0.00506 0.00000 0.01702 0.01672 2.63153 R6 2.03336 -0.00009 0.00000 -0.00075 -0.00075 2.03261 R7 6.02149 -0.00245 0.00000 -0.14118 -0.14108 5.88041 R8 2.02895 0.00062 0.00000 0.00339 0.00339 2.03233 R9 2.02742 0.00062 0.00000 0.00225 0.00225 2.02966 R10 2.62109 -0.00093 0.00000 -0.00431 -0.00461 2.61648 R11 2.02628 0.00046 0.00000 0.00291 0.00291 2.02920 R12 2.03168 0.00022 0.00000 0.00146 0.00146 2.03314 R13 2.61480 0.00310 0.00000 0.01126 0.01116 2.62596 R14 2.03349 -0.00002 0.00000 -0.00033 -0.00033 2.03316 R15 2.02899 0.00051 0.00000 0.00181 0.00181 2.03080 R16 2.02925 0.00042 0.00000 0.00261 0.00261 2.03186 A1 0.98932 -0.00208 0.00000 -0.00548 -0.00571 0.98361 A2 2.06085 0.00164 0.00000 0.02551 0.02555 2.08640 A3 2.08914 -0.00021 0.00000 -0.02141 -0.02140 2.06774 A4 2.40196 -0.00004 0.00000 0.01012 0.01046 2.41241 A5 1.73261 0.00102 0.00000 0.00550 0.00521 1.73782 A6 2.00192 -0.00085 0.00000 -0.01299 -0.01302 1.98890 A7 2.10885 -0.00015 0.00000 -0.02436 -0.02442 2.08444 A8 2.06228 0.00037 0.00000 0.01226 0.01218 2.07446 A9 2.06680 -0.00021 0.00000 0.00593 0.00571 2.07251 A10 1.03585 -0.00097 0.00000 -0.01013 -0.00911 1.02674 A11 2.11799 0.00028 0.00000 -0.02405 -0.02390 2.09408 A12 2.06358 0.00051 0.00000 -0.01932 -0.02089 2.04268 A13 2.47288 0.00063 0.00000 0.04398 0.04251 2.51538 A14 1.58842 0.00243 0.00000 0.05086 0.04906 1.63748 A15 2.00337 -0.00173 0.00000 -0.01270 -0.01841 1.98496 A16 0.97782 -0.00125 0.00000 0.01781 0.01752 0.99535 A17 1.74696 0.00018 0.00000 -0.00450 -0.00430 1.74265 A18 2.38234 0.00069 0.00000 0.01607 0.01549 2.39782 A19 2.09468 -0.00036 0.00000 -0.01448 -0.01486 2.07982 A20 2.05374 0.00156 0.00000 0.02650 0.02641 2.08015 A21 2.00966 -0.00090 0.00000 -0.02235 -0.02218 1.98748 A22 2.11196 -0.00138 0.00000 -0.02202 -0.02290 2.08907 A23 2.05745 0.00091 0.00000 0.01276 0.01297 2.07042 A24 2.06716 0.00029 0.00000 -0.00022 -0.00006 2.06711 A25 1.03338 -0.00027 0.00000 -0.00380 -0.00261 1.03078 A26 1.57629 0.00203 0.00000 0.05635 0.05543 1.63172 A27 2.50565 -0.00041 0.00000 0.01246 0.01075 2.51640 A28 2.05438 0.00078 0.00000 -0.00890 -0.01044 2.04395 A29 2.13361 -0.00066 0.00000 -0.03860 -0.03918 2.09443 A30 1.98837 -0.00073 0.00000 0.00059 -0.00277 1.98560 D1 0.81416 0.00028 0.00000 -0.02029 -0.02119 0.79297 D2 -2.00379 0.00030 0.00000 -0.00016 -0.00065 -2.00444 D3 3.09423 -0.00072 0.00000 -0.01927 -0.01964 3.07459 D4 0.27628 -0.00070 0.00000 0.00086 0.00090 0.27718 D5 -0.60309 0.00013 0.00000 -0.04026 -0.04059 -0.64368 D6 2.86215 0.00015 0.00000 -0.02013 -0.02005 2.84209 D7 -3.04715 0.00005 0.00000 -0.03590 -0.03597 -3.08312 D8 1.09719 0.00042 0.00000 0.01320 0.01341 1.11061 D9 -1.23545 -0.00128 0.00000 -0.11003 -0.11050 -1.34594 D10 1.54971 -0.00042 0.00000 -0.06510 -0.06502 1.48469 D11 -0.58913 -0.00005 0.00000 -0.01599 -0.01563 -0.60477 D12 -2.92178 -0.00175 0.00000 -0.13922 -0.13954 -3.06132 D13 -0.96032 -0.00050 0.00000 -0.06445 -0.06436 -1.02468 D14 -3.09916 -0.00013 0.00000 -0.01535 -0.01498 -3.11414 D15 0.85138 -0.00183 0.00000 -0.13858 -0.13889 0.71249 D16 -0.75412 -0.00074 0.00000 0.00619 0.00657 -0.74755 D17 -3.11008 -0.00116 0.00000 -0.04906 -0.04770 3.12540 D18 0.51728 0.00149 0.00000 0.08404 0.08281 0.60009 D19 2.06301 -0.00065 0.00000 -0.01287 -0.01277 2.05024 D20 -0.29295 -0.00107 0.00000 -0.06812 -0.06704 -0.35999 D21 -2.94877 0.00158 0.00000 0.06498 0.06347 -2.88530 D22 -3.05798 -0.00021 0.00000 0.00127 0.00208 -3.05591 D23 -0.97193 -0.00055 0.00000 -0.01650 -0.01597 -0.98790 D24 1.55079 -0.00101 0.00000 -0.04856 -0.04829 1.50251 D25 -1.25969 -0.00108 0.00000 -0.06389 -0.06453 -1.32422 D26 0.82637 -0.00142 0.00000 -0.08166 -0.08258 0.74379 D27 -2.93410 -0.00187 0.00000 -0.11372 -0.11489 -3.04899 D28 1.08451 0.00050 0.00000 0.05636 0.05752 1.14203 D29 -3.11262 0.00016 0.00000 0.03859 0.03946 -3.07315 D30 -0.58990 -0.00030 0.00000 0.00653 0.00715 -0.58275 D31 0.82273 -0.00060 0.00000 -0.04307 -0.04330 0.77942 D32 -1.99062 -0.00005 0.00000 -0.01091 -0.01120 -2.00182 D33 -0.60230 -0.00027 0.00000 -0.06009 -0.06014 -0.66243 D34 2.86754 0.00028 0.00000 -0.02792 -0.02803 2.83951 D35 3.08059 -0.00061 0.00000 -0.03306 -0.03269 3.04790 D36 0.26724 -0.00006 0.00000 -0.00090 -0.00059 0.26666 D37 -0.76881 0.00021 0.00000 0.04098 0.04059 -0.72821 D38 0.49127 0.00219 0.00000 0.12304 0.12217 0.61345 D39 3.12324 0.00065 0.00000 0.01952 0.01961 -3.14033 D40 2.04276 -0.00023 0.00000 0.01098 0.01094 2.05370 D41 -2.98034 0.00175 0.00000 0.09305 0.09252 -2.88782 D42 -0.34837 0.00021 0.00000 -0.01048 -0.01004 -0.35842 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.133274 0.001800 NO RMS Displacement 0.037570 0.001200 NO Predicted change in Energy=-1.901088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503945 0.042934 -0.450506 2 6 0 -1.098273 -0.514360 0.754126 3 6 0 -0.159453 0.154270 1.535622 4 6 0 0.176433 -0.065216 -1.550181 5 6 0 1.133301 0.503296 -0.726617 6 6 0 1.482981 -0.128570 0.460585 7 1 0 -2.181654 -0.500738 -1.084934 8 1 0 -1.252397 -1.566258 0.917503 9 1 0 1.343658 1.553423 -0.829335 10 1 0 1.490039 -1.203200 0.459751 11 1 0 2.224599 0.309131 1.104407 12 1 0 -1.611261 1.109671 -0.510676 13 1 0 0.150088 -0.262095 2.477666 14 1 0 -0.193259 1.227760 1.527754 15 1 0 0.150037 -1.132825 -1.662295 16 1 0 -0.151323 0.472472 -2.422537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387906 0.000000 3 C 2.400991 1.392547 0.000000 4 C 2.011132 2.671411 3.111780 0.000000 5 C 2.691326 2.864986 2.628832 1.384579 0.000000 6 C 3.127496 2.626380 1.983254 2.398804 1.389597 7 H 1.075810 2.134488 3.374262 2.442685 3.482154 8 H 2.127022 1.075609 2.129980 3.222445 3.560581 9 H 3.245603 3.570169 3.132092 2.121798 1.075904 10 H 3.368287 2.694534 2.391872 2.657140 2.108758 11 H 4.048537 3.441265 2.427680 3.373715 2.140392 12 H 1.073809 2.121405 2.684749 2.378399 2.819032 13 H 3.376842 2.143043 1.075464 4.032742 3.438017 14 H 2.652399 2.110103 1.074051 3.358891 2.714185 15 H 2.363577 2.789241 3.461080 1.073804 2.125839 16 H 2.429609 3.458575 3.970937 1.075889 2.127758 6 7 8 9 10 6 C 0.000000 7 H 3.994582 0.000000 8 H 3.123782 2.451246 0.000000 9 H 2.124243 4.088121 4.418525 0.000000 10 H 1.074654 4.044852 2.803980 3.046661 0.000000 11 H 1.075214 4.986398 3.954935 2.462454 1.800640 12 H 3.471445 1.802370 3.054354 3.004998 3.988630 13 H 2.421374 4.264515 2.470205 3.956890 2.598679 14 H 2.405882 3.710466 3.049707 2.832674 3.143834 15 H 2.700350 2.483880 2.968172 3.055239 2.510705 16 H 3.368174 2.618886 4.065053 2.437564 3.716118 11 12 13 14 15 11 H 0.000000 12 H 4.238299 0.000000 13 H 2.552594 3.730186 0.000000 14 H 2.620905 2.485935 1.799969 0.000000 15 H 3.746690 3.075254 4.230538 3.983294 0.000000 16 H 4.255704 2.488505 4.964114 4.022067 1.801600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093564 -1.111441 0.218952 2 6 0 1.392105 0.145481 -0.288298 3 6 0 0.829088 1.273451 0.303209 4 6 0 -0.861983 -1.286444 -0.216784 5 6 0 -1.404729 -0.112236 0.276897 6 6 0 -1.053354 1.103353 -0.297436 7 1 0 1.477310 -1.987258 -0.274050 8 1 0 1.774599 0.223374 -1.290579 9 1 0 -1.807651 -0.110093 1.274503 10 1 0 -0.883719 1.112771 -1.358574 11 1 0 -1.470962 2.018305 0.082765 12 1 0 0.984083 -1.221929 1.281436 13 1 0 1.066065 2.252627 -0.073194 14 1 0 0.678865 1.243738 1.366288 15 1 0 -0.716135 -1.390956 -1.275491 16 1 0 -1.070598 -2.213567 0.287657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6240680 4.0935982 2.5106865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7912683758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997500 -0.000855 0.001499 -0.070645 Ang= -8.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724663. 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(RHF) = -231.618332457 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002549107 -0.000706388 0.005705831 2 6 -0.006000989 0.000354315 -0.001320335 3 6 0.002098351 -0.002218164 -0.000167464 4 6 0.002380087 -0.000211742 -0.005046295 5 6 -0.000089732 0.003821066 -0.004808242 6 6 -0.000788571 -0.000933881 0.003877575 7 1 -0.000454313 -0.000114075 0.000692880 8 1 0.000687994 -0.000040723 -0.000417751 9 1 -0.000586542 -0.000003965 0.000222134 10 1 0.000498473 -0.000264232 0.002753419 11 1 0.000703363 0.001122196 -0.000725114 12 1 0.000291112 0.000378153 -0.000720579 13 1 -0.001082284 -0.001223275 0.000208429 14 1 0.002830213 0.000787845 0.000859074 15 1 0.000424228 -0.000222681 -0.000018763 16 1 0.001637717 -0.000524448 -0.001094798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000989 RMS 0.002048130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005851423 RMS 0.001954689 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08495 0.00680 0.01538 0.02011 0.02093 Eigenvalues --- 0.02194 0.02346 0.02539 0.02732 0.03066 Eigenvalues --- 0.03218 0.03681 0.04108 0.05380 0.06585 Eigenvalues --- 0.07846 0.08281 0.09101 0.09204 0.11093 Eigenvalues --- 0.11928 0.12584 0.12807 0.15053 0.15261 Eigenvalues --- 0.15585 0.18782 0.21331 0.36027 0.36030 Eigenvalues --- 0.36031 0.36048 0.36058 0.36059 0.36060 Eigenvalues --- 0.36170 0.36365 0.36375 0.41445 0.42965 Eigenvalues --- 0.44307 0.456801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 D22 A10 D25 1 0.26185 0.22319 0.21824 -0.21605 0.21149 D31 D32 A16 A25 D3 1 0.20703 0.20128 0.19808 -0.19145 0.18493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03152 0.10554 -0.01297 -0.08495 2 R2 -0.65894 0.07021 -0.00049 0.00680 3 R3 0.00172 -0.00295 -0.00006 0.01538 4 R4 0.00142 0.00308 0.00007 0.02011 5 R5 -0.03330 -0.09371 0.00001 0.02093 6 R6 -0.00001 -0.00032 0.00056 0.02194 7 R7 0.65727 -0.08516 0.00049 0.02346 8 R8 -0.00173 -0.00476 0.00059 0.02539 9 R9 -0.00144 0.00296 -0.00064 0.02732 10 R10 -0.03056 0.07731 -0.00012 0.03066 11 R11 -0.00144 -0.00064 -0.00151 0.03218 12 R12 -0.00173 -0.00248 -0.00001 0.03681 13 R13 0.03230 -0.11597 0.00081 0.04108 14 R14 0.00000 0.00152 0.00696 0.05380 15 R15 0.00142 0.00457 0.00304 0.06585 16 R16 0.00172 -0.00415 0.00436 0.07846 17 A1 0.07326 0.13208 0.00264 0.08281 18 A2 0.00045 -0.04894 0.00092 0.09101 19 A3 -0.01594 -0.04308 0.00484 0.09204 20 A4 -0.01824 -0.09813 -0.00083 0.11093 21 A5 0.01091 0.12513 0.00086 0.11928 22 A6 -0.01590 -0.01707 0.00095 0.12584 23 A7 0.00061 -0.01248 0.00191 0.12807 24 A8 0.00731 0.00277 -0.00041 0.15053 25 A9 -0.00822 0.02049 0.00139 0.15261 26 A10 -0.07275 -0.21605 -0.00083 0.15585 27 A11 0.00633 0.15496 0.00339 0.18782 28 A12 0.01278 -0.01581 -0.00089 0.21331 29 A13 0.01882 -0.00893 0.00007 0.36027 30 A14 -0.01085 -0.02723 -0.00006 0.36030 31 A15 0.01583 0.01173 0.00043 0.36031 32 A16 -0.07331 0.19808 0.00060 0.36048 33 A17 -0.01019 0.10068 0.00019 0.36058 34 A18 0.01835 -0.13459 0.00003 0.36059 35 A19 0.01652 -0.03290 -0.00030 0.36060 36 A20 -0.00182 -0.05197 0.00100 0.36170 37 A21 0.01612 -0.00917 -0.00004 0.36365 38 A22 -0.00049 -0.04774 -0.00001 0.36375 39 A23 -0.00820 0.00884 -0.00323 0.41445 40 A24 0.00879 0.03816 -0.00171 0.42965 41 A25 0.07192 -0.19145 0.00420 0.44307 42 A26 0.01013 -0.04640 -0.00132 0.45680 43 A27 -0.01805 0.02208 0.000001000.00000 44 A28 -0.01346 -0.01323 0.000001000.00000 45 A29 -0.00517 0.14889 0.000001000.00000 46 A30 -0.01608 -0.00147 0.000001000.00000 47 D1 0.06247 0.26185 0.000001000.00000 48 D2 0.06506 0.22319 0.000001000.00000 49 D3 0.05297 0.18493 0.000001000.00000 50 D4 0.05555 0.14627 0.000001000.00000 51 D5 -0.01091 -0.02452 0.000001000.00000 52 D6 -0.00832 -0.06318 0.000001000.00000 53 D7 -0.00306 0.17318 0.000001000.00000 54 D8 0.03925 0.10655 0.000001000.00000 55 D9 0.08847 0.17569 0.000001000.00000 56 D10 -0.08882 0.06416 0.000001000.00000 57 D11 -0.04652 -0.00247 0.000001000.00000 58 D12 0.00270 0.06667 0.000001000.00000 59 D13 -0.04150 0.01648 0.000001000.00000 60 D14 0.00081 -0.05015 0.000001000.00000 61 D15 0.05002 0.01898 0.000001000.00000 62 D16 0.06351 0.04822 0.000001000.00000 63 D17 0.05669 0.14051 0.000001000.00000 64 D18 -0.00852 -0.11943 0.000001000.00000 65 D19 0.06399 0.08335 0.000001000.00000 66 D20 0.05717 0.17565 0.000001000.00000 67 D21 -0.00805 -0.08430 0.000001000.00000 68 D22 0.00299 0.21824 0.000001000.00000 69 D23 0.04074 0.08326 0.000001000.00000 70 D24 0.08802 0.03549 0.000001000.00000 71 D25 -0.08798 0.21149 0.000001000.00000 72 D26 -0.05023 0.07651 0.000001000.00000 73 D27 -0.00295 0.02874 0.000001000.00000 74 D28 -0.03875 0.16198 0.000001000.00000 75 D29 -0.00100 0.02700 0.000001000.00000 76 D30 0.04628 -0.02076 0.000001000.00000 77 D31 -0.06276 0.20703 0.000001000.00000 78 D32 -0.06489 0.20128 0.000001000.00000 79 D33 0.01049 -0.08154 0.000001000.00000 80 D34 0.00835 -0.08729 0.000001000.00000 81 D35 -0.05350 0.10099 0.000001000.00000 82 D36 -0.05564 0.09523 0.000001000.00000 83 D37 -0.06150 0.12368 0.000001000.00000 84 D38 0.00986 -0.05629 0.000001000.00000 85 D39 -0.05555 0.17281 0.000001000.00000 86 D40 -0.06284 0.12347 0.000001000.00000 87 D41 0.00851 -0.05650 0.000001000.00000 88 D42 -0.05689 0.17260 0.000001000.00000 RFO step: Lambda0=1.937375876D-03 Lambda=-1.95164918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02982399 RMS(Int)= 0.00058364 Iteration 2 RMS(Cart)= 0.00065354 RMS(Int)= 0.00032243 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62276 -0.00585 0.00000 0.00742 0.00731 2.63007 R2 5.91011 0.00389 0.00000 0.08188 0.08200 5.99211 R3 2.03299 -0.00006 0.00000 -0.00043 -0.00043 2.03256 R4 2.02921 0.00039 0.00000 0.00096 0.00096 2.03016 R5 2.63153 -0.00059 0.00000 -0.01139 -0.01136 2.62017 R6 2.03261 -0.00012 0.00000 -0.00042 -0.00042 2.03218 R7 5.88041 0.00585 0.00000 0.08113 0.08110 5.96151 R8 2.03233 0.00034 0.00000 0.00024 0.00024 2.03258 R9 2.02966 0.00069 0.00000 0.00159 0.00159 2.03125 R10 2.61648 -0.00172 0.00000 0.01076 0.01076 2.62724 R11 2.02920 0.00021 0.00000 0.00006 0.00006 2.02925 R12 2.03314 0.00013 0.00000 0.00003 0.00003 2.03317 R13 2.62596 0.00389 0.00000 -0.00496 -0.00509 2.62087 R14 2.03316 -0.00014 0.00000 -0.00023 -0.00023 2.03293 R15 2.03080 0.00027 0.00000 0.00075 0.00075 2.03155 R16 2.03186 0.00051 0.00000 0.00059 0.00059 2.03245 A1 0.98361 -0.00130 0.00000 0.02406 0.02442 1.00803 A2 2.08640 0.00007 0.00000 -0.01870 -0.01900 2.06739 A3 2.06774 0.00085 0.00000 -0.00939 -0.01047 2.05727 A4 2.41241 0.00220 0.00000 -0.00202 -0.00205 2.41036 A5 1.73782 -0.00123 0.00000 0.02276 0.02301 1.76083 A6 1.98890 -0.00045 0.00000 -0.00449 -0.00518 1.98372 A7 2.08444 0.00068 0.00000 0.00884 0.00859 2.09303 A8 2.07446 0.00005 0.00000 -0.00506 -0.00496 2.06950 A9 2.07251 -0.00108 0.00000 -0.00773 -0.00766 2.06485 A10 1.02674 0.00566 0.00000 -0.01036 -0.01014 1.01660 A11 2.09408 -0.00407 0.00000 0.01118 0.01079 2.10487 A12 2.04268 0.00205 0.00000 0.02213 0.02161 2.06430 A13 2.51538 -0.00157 0.00000 -0.01958 -0.01969 2.49569 A14 1.63748 -0.00048 0.00000 -0.00871 -0.00870 1.62878 A15 1.98496 0.00073 0.00000 0.00288 0.00174 1.98670 A16 0.99535 -0.00230 0.00000 0.03161 0.03192 1.02727 A17 1.74265 -0.00079 0.00000 0.01950 0.01964 1.76229 A18 2.39782 0.00285 0.00000 -0.00422 -0.00400 2.39382 A19 2.07982 0.00048 0.00000 -0.00836 -0.00946 2.07036 A20 2.08015 0.00061 0.00000 -0.01474 -0.01498 2.06518 A21 1.98748 -0.00088 0.00000 -0.00681 -0.00729 1.98019 A22 2.08907 0.00164 0.00000 0.01260 0.01259 2.10166 A23 2.07042 -0.00047 0.00000 -0.00742 -0.00731 2.06311 A24 2.06711 -0.00123 0.00000 -0.00690 -0.00703 2.06007 A25 1.03078 0.00502 0.00000 -0.00464 -0.00466 1.02611 A26 1.63172 0.00052 0.00000 -0.00730 -0.00711 1.62461 A27 2.51640 -0.00199 0.00000 -0.01791 -0.01818 2.49822 A28 2.04395 0.00240 0.00000 0.02547 0.02518 2.06913 A29 2.09443 -0.00391 0.00000 0.00468 0.00446 2.09889 A30 1.98560 0.00031 0.00000 0.00130 0.00034 1.98594 D1 0.79297 -0.00388 0.00000 0.03132 0.03131 0.82428 D2 -2.00444 -0.00253 0.00000 0.04555 0.04554 -1.95890 D3 3.07459 -0.00147 0.00000 0.04037 0.04018 3.11477 D4 0.27718 -0.00012 0.00000 0.05461 0.05441 0.33159 D5 -0.64368 -0.00074 0.00000 -0.02195 -0.02178 -0.66546 D6 2.84209 0.00061 0.00000 -0.00772 -0.00755 2.83454 D7 -3.08312 -0.00158 0.00000 0.01719 0.01729 -3.06582 D8 1.11061 -0.00276 0.00000 -0.01936 -0.01912 1.09149 D9 -1.34594 -0.00112 0.00000 0.02604 0.02591 -1.32003 D10 1.48469 0.00077 0.00000 0.02091 0.02100 1.50569 D11 -0.60477 -0.00040 0.00000 -0.01564 -0.01541 -0.62018 D12 -3.06132 0.00124 0.00000 0.02976 0.02962 -3.03170 D13 -1.02468 0.00048 0.00000 -0.01321 -0.01302 -1.03771 D14 -3.11414 -0.00070 0.00000 -0.04975 -0.04944 3.11960 D15 0.71249 0.00094 0.00000 -0.00435 -0.00441 0.70808 D16 -0.74755 -0.00042 0.00000 0.00766 0.00766 -0.73989 D17 3.12540 -0.00071 0.00000 0.03575 0.03599 -3.12179 D18 0.60009 0.00118 0.00000 -0.02715 -0.02756 0.57253 D19 2.05024 -0.00154 0.00000 -0.00603 -0.00601 2.04424 D20 -0.35999 -0.00184 0.00000 0.02205 0.02233 -0.33766 D21 -2.88530 0.00005 0.00000 -0.04085 -0.04123 -2.92653 D22 -3.05591 -0.00189 0.00000 0.03935 0.03922 -3.01668 D23 -0.98790 -0.00045 0.00000 0.01186 0.01212 -0.97578 D24 1.50251 0.00085 0.00000 0.02864 0.02871 1.53122 D25 -1.32422 -0.00104 0.00000 0.05302 0.05271 -1.27151 D26 0.74379 0.00041 0.00000 0.02554 0.02561 0.76940 D27 -3.04899 0.00171 0.00000 0.04231 0.04220 -3.00679 D28 1.14203 -0.00316 0.00000 0.00436 0.00435 1.14638 D29 -3.07315 -0.00171 0.00000 -0.02313 -0.02274 -3.09590 D30 -0.58275 -0.00041 0.00000 -0.00635 -0.00615 -0.58890 D31 0.77942 -0.00305 0.00000 0.01665 0.01609 0.79551 D32 -2.00182 -0.00260 0.00000 0.02341 0.02295 -1.97887 D33 -0.66243 -0.00014 0.00000 -0.03631 -0.03635 -0.69879 D34 2.83951 0.00031 0.00000 -0.02955 -0.02949 2.81002 D35 3.04790 -0.00027 0.00000 0.02298 0.02269 3.07059 D36 0.26666 0.00018 0.00000 0.02975 0.02955 0.29621 D37 -0.72821 -0.00157 0.00000 0.02149 0.02131 -0.70690 D38 0.61345 0.00071 0.00000 -0.01012 -0.01056 0.60288 D39 -3.14033 -0.00119 0.00000 0.04476 0.04493 -3.09540 D40 2.05370 -0.00186 0.00000 0.01463 0.01440 2.06810 D41 -2.88782 0.00041 0.00000 -0.01698 -0.01748 -2.90530 D42 -0.35842 -0.00148 0.00000 0.03789 0.03802 -0.32040 Item Value Threshold Converged? Maximum Force 0.005851 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.098468 0.001800 NO RMS Displacement 0.030048 0.001200 NO Predicted change in Energy=-6.975097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508588 0.036158 -0.453226 2 6 0 -1.120772 -0.510742 0.766419 3 6 0 -0.211560 0.162173 1.568291 4 6 0 0.172223 -0.054791 -1.555449 5 6 0 1.160970 0.492791 -0.745886 6 6 0 1.530894 -0.136153 0.433559 7 1 0 -2.195905 -0.517709 -1.067805 8 1 0 -1.255317 -1.566142 0.922886 9 1 0 1.381949 1.540359 -0.851109 10 1 0 1.520205 -1.210594 0.468174 11 1 0 2.265658 0.311359 1.079016 12 1 0 -1.644606 1.100529 -0.505835 13 1 0 0.109540 -0.259052 2.504434 14 1 0 -0.219315 1.236961 1.555593 15 1 0 0.149462 -1.119835 -1.690675 16 1 0 -0.135268 0.494381 -2.428052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391774 0.000000 3 C 2.405138 1.386535 0.000000 4 C 2.012037 2.696442 3.154697 0.000000 5 C 2.724097 2.915561 2.710823 1.390273 0.000000 6 C 3.170888 2.698601 2.100658 2.410137 1.386905 7 H 1.075584 2.126109 3.368808 2.461732 3.520420 8 H 2.127251 1.075385 2.119681 3.234841 3.586426 9 H 3.282703 3.617600 3.208141 2.122271 1.075780 10 H 3.402493 2.748363 2.468553 2.692208 2.122384 11 H 4.082699 3.498782 2.529478 3.384810 2.140916 12 H 1.074315 2.118779 2.690006 2.395270 2.880664 13 H 3.384263 2.144227 1.075593 4.065501 3.497907 14 H 2.671986 2.118935 1.074891 3.391240 2.784921 15 H 2.369964 2.832279 3.520616 1.073835 2.125168 16 H 2.448656 3.490865 4.010853 1.075908 2.123657 6 7 8 9 10 6 C 0.000000 7 H 4.035928 0.000000 8 H 3.169744 2.438600 0.000000 9 H 2.117369 4.133237 4.444388 0.000000 10 H 1.075051 4.080294 2.834907 3.054073 0.000000 11 H 1.075527 5.020134 3.993325 2.452910 1.801435 12 H 3.534918 1.799565 3.050233 3.077775 4.038070 13 H 2.514731 4.259445 2.464267 4.014545 2.653631 14 H 2.491513 3.723976 3.054669 2.906599 3.193577 15 H 2.718153 2.500254 3.000549 3.049677 2.558867 16 H 3.370829 2.668488 4.090117 2.425441 3.746419 11 12 13 14 15 11 H 0.000000 12 H 4.292401 0.000000 13 H 2.646890 3.739948 0.000000 14 H 2.694245 2.509892 1.801805 0.000000 15 H 3.767995 3.090718 4.282695 4.028491 0.000000 16 H 4.254112 2.518022 4.995699 4.053137 1.797356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051681 -1.159600 0.202179 2 6 0 1.418532 0.087788 -0.294288 3 6 0 0.943754 1.240584 0.312445 4 6 0 -0.917990 -1.254627 -0.197399 5 6 0 -1.437247 -0.054806 0.275530 6 6 0 -1.062701 1.148853 -0.302767 7 1 0 1.413336 -2.038301 -0.301775 8 1 0 1.774406 0.153976 -1.306921 9 1 0 -1.839725 -0.032935 1.272944 10 1 0 -0.870469 1.173044 -1.360214 11 1 0 -1.432816 2.078242 0.092214 12 1 0 0.976798 -1.273851 1.267773 13 1 0 1.205618 2.209929 -0.073168 14 1 0 0.778168 1.225895 1.374404 15 1 0 -0.802225 -1.382840 -1.257249 16 1 0 -1.179265 -2.162311 0.317792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6019211 3.9233369 2.4389140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7288414130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.000041 -0.003953 0.021071 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724565. 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(RHF) = -231.618359165 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004473665 0.004266344 -0.007555210 2 6 0.010261498 0.001411166 0.008943908 3 6 -0.008933741 -0.004512843 -0.000647537 4 6 -0.012328612 -0.005421623 -0.002895523 5 6 0.002138187 0.002473721 0.015013745 6 6 0.003123585 0.002426490 -0.009342173 7 1 0.000230168 0.000135687 -0.001109219 8 1 -0.000601250 -0.000182315 0.000261966 9 1 -0.000049000 0.000192351 0.000106759 10 1 -0.002571876 0.000988407 0.002373616 11 1 -0.000989703 0.001598275 -0.000176883 12 1 0.000143725 0.000680351 -0.000776170 13 1 0.000051658 -0.001875178 -0.001181713 14 1 0.003811277 -0.000641702 -0.001685363 15 1 0.000698221 -0.000917936 -0.000278789 16 1 0.000542197 -0.000621196 -0.001051415 ------------------------------------------------------------------- Cartesian Forces: Max 0.015013745 RMS 0.004466433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012991883 RMS 0.002925041 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15849 -0.00362 0.01487 0.02014 0.02150 Eigenvalues --- 0.02226 0.02391 0.02587 0.02790 0.03106 Eigenvalues --- 0.03154 0.03746 0.04368 0.06298 0.06700 Eigenvalues --- 0.07764 0.08226 0.09080 0.09987 0.11243 Eigenvalues --- 0.11772 0.12594 0.12998 0.15002 0.15330 Eigenvalues --- 0.15561 0.20314 0.22657 0.36028 0.36030 Eigenvalues --- 0.36031 0.36054 0.36058 0.36059 0.36068 Eigenvalues --- 0.36170 0.36365 0.36376 0.41790 0.43107 Eigenvalues --- 0.44778 0.475541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 D39 D2 A25 D42 1 0.24231 -0.23148 -0.22208 0.22204 -0.21434 D1 A16 D4 D22 D3 1 -0.20885 -0.19906 -0.19304 -0.18513 -0.17981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03081 -0.15800 -0.01312 -0.15849 2 R2 -0.65877 -0.02948 -0.00355 -0.00362 3 R3 0.00172 -0.00054 -0.00081 0.01487 4 R4 0.00142 -0.00839 0.00006 0.02014 5 R5 -0.03554 0.12529 -0.00017 0.02150 6 R6 -0.00001 -0.00085 0.00014 0.02226 7 R7 0.65712 0.08349 0.00018 0.02391 8 R8 -0.00173 0.00391 0.00041 0.02587 9 R9 -0.00144 0.00071 -0.00117 0.02790 10 R10 -0.02913 -0.14922 -0.00121 0.03106 11 R11 -0.00144 -0.00684 -0.00028 0.03154 12 R12 -0.00173 -0.00146 -0.00026 0.03746 13 R13 0.03366 0.13274 -0.00196 0.04368 14 R14 0.00000 -0.00176 0.00123 0.06298 15 R15 0.00142 0.00224 -0.00242 0.06700 16 R16 0.00172 0.00244 0.00062 0.07764 17 A1 0.07497 -0.14502 0.00061 0.08226 18 A2 -0.00137 0.07267 0.00076 0.09080 19 A3 -0.01798 0.04902 -0.00154 0.09987 20 A4 -0.01786 0.06682 0.00240 0.11243 21 A5 0.01215 -0.12295 -0.00038 0.11772 22 A6 -0.01627 0.02705 0.00008 0.12594 23 A7 0.00251 -0.00832 -0.00129 0.12998 24 A8 0.00678 0.01372 -0.00049 0.15002 25 A9 -0.00964 -0.00106 0.00091 0.15330 26 A10 -0.07478 0.24231 -0.00089 0.15561 27 A11 0.00501 -0.16157 0.00468 0.20314 28 A12 0.01132 0.00678 0.01084 0.22657 29 A13 0.01987 0.00193 -0.00076 0.36028 30 A14 -0.00827 0.01869 -0.00001 0.36030 31 A15 0.01509 0.00647 -0.00044 0.36031 32 A16 -0.07452 -0.19906 -0.00036 0.36054 33 A17 -0.01085 -0.10573 0.00012 0.36058 34 A18 0.01783 0.08388 -0.00006 0.36059 35 A19 0.01899 0.03678 -0.00090 0.36068 36 A20 -0.00108 0.06917 0.00007 0.36170 37 A21 0.01674 0.03262 0.00008 0.36365 38 A22 -0.00229 -0.00566 0.00032 0.36376 39 A23 -0.00768 0.01179 0.00391 0.41790 40 A24 0.01009 -0.00129 0.00152 0.43107 41 A25 0.07311 0.22204 0.00292 0.44778 42 A26 0.00740 0.01052 0.01930 0.47554 43 A27 -0.01843 0.00210 0.000001000.00000 44 A28 -0.01269 -0.01126 0.000001000.00000 45 A29 -0.00332 -0.13656 0.000001000.00000 46 A30 -0.01554 0.00980 0.000001000.00000 47 D1 0.06094 -0.20885 0.000001000.00000 48 D2 0.06400 -0.22208 0.000001000.00000 49 D3 0.05268 -0.17981 0.000001000.00000 50 D4 0.05574 -0.19304 0.000001000.00000 51 D5 -0.01085 0.07068 0.000001000.00000 52 D6 -0.00779 0.05744 0.000001000.00000 53 D7 -0.00586 -0.10425 0.000001000.00000 54 D8 0.03736 -0.01414 0.000001000.00000 55 D9 0.08665 -0.06157 0.000001000.00000 56 D10 -0.08996 -0.03620 0.000001000.00000 57 D11 -0.04675 0.05391 0.000001000.00000 58 D12 0.00255 0.00648 0.000001000.00000 59 D13 -0.04178 0.04263 0.000001000.00000 60 D14 0.00143 0.13275 0.000001000.00000 61 D15 0.05072 0.08532 0.000001000.00000 62 D16 0.06436 -0.07934 0.000001000.00000 63 D17 0.05751 -0.17644 0.000001000.00000 64 D18 -0.00974 0.11558 0.000001000.00000 65 D19 0.06464 -0.06314 0.000001000.00000 66 D20 0.05779 -0.16024 0.000001000.00000 67 D21 -0.00947 0.13178 0.000001000.00000 68 D22 0.00563 -0.18513 0.000001000.00000 69 D23 0.04085 -0.06296 0.000001000.00000 70 D24 0.08900 -0.05720 0.000001000.00000 71 D25 -0.08624 -0.16178 0.000001000.00000 72 D26 -0.05103 -0.03961 0.000001000.00000 73 D27 -0.00287 -0.03385 0.000001000.00000 74 D28 -0.03709 -0.10517 0.000001000.00000 75 D29 -0.00188 0.01700 0.000001000.00000 76 D30 0.04628 0.02277 0.000001000.00000 77 D31 -0.06025 -0.14204 0.000001000.00000 78 D32 -0.06274 -0.15651 0.000001000.00000 79 D33 0.01052 0.13853 0.000001000.00000 80 D34 0.00803 0.12406 0.000001000.00000 81 D35 -0.05322 -0.10446 0.000001000.00000 82 D36 -0.05571 -0.11893 0.000001000.00000 83 D37 -0.06170 -0.14710 0.000001000.00000 84 D38 0.01128 0.03706 0.000001000.00000 85 D39 -0.05581 -0.23148 0.000001000.00000 86 D40 -0.06286 -0.12997 0.000001000.00000 87 D41 0.01013 0.05419 0.000001000.00000 88 D42 -0.05697 -0.21434 0.000001000.00000 RFO step: Lambda0=1.078245608D-03 Lambda=-6.39523906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10266379 RMS(Int)= 0.01192668 Iteration 2 RMS(Cart)= 0.01061647 RMS(Int)= 0.00166130 Iteration 3 RMS(Cart)= 0.00014035 RMS(Int)= 0.00165502 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00165502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.01053 0.00000 0.01229 0.01315 2.64322 R2 5.99211 -0.00589 0.00000 -0.17789 -0.17741 5.81470 R3 2.03256 0.00042 0.00000 0.00379 0.00379 2.03635 R4 2.03016 0.00069 0.00000 0.00448 0.00448 2.03464 R5 2.62017 -0.00866 0.00000 0.00332 0.00199 2.62216 R6 2.03218 0.00029 0.00000 -0.00013 -0.00013 2.03206 R7 5.96151 -0.00387 0.00000 -0.03371 -0.03376 5.92775 R8 2.03258 -0.00028 0.00000 0.00423 0.00423 2.03680 R9 2.03125 -0.00065 0.00000 -0.00282 -0.00282 2.02843 R10 2.62724 0.01299 0.00000 0.03078 0.02956 2.65679 R11 2.02925 0.00093 0.00000 0.00722 0.00722 2.03648 R12 2.03317 0.00038 0.00000 0.00470 0.00470 2.03787 R13 2.62087 -0.00691 0.00000 0.02032 0.02106 2.64193 R14 2.03293 0.00017 0.00000 -0.00093 -0.00093 2.03199 R15 2.03155 -0.00089 0.00000 -0.00668 -0.00668 2.02488 R16 2.03245 -0.00012 0.00000 0.00452 0.00452 2.03697 A1 1.00803 0.00105 0.00000 -0.00599 -0.00084 1.00719 A2 2.06739 -0.00146 0.00000 -0.00949 -0.01100 2.05640 A3 2.05727 0.00154 0.00000 -0.01129 -0.01202 2.04525 A4 2.41036 -0.00032 0.00000 0.08014 0.07965 2.49001 A5 1.76083 -0.00011 0.00000 -0.03400 -0.03607 1.72476 A6 1.98372 0.00006 0.00000 -0.01206 -0.01253 1.97119 A7 2.09303 0.00193 0.00000 -0.01817 -0.01946 2.07357 A8 2.06950 -0.00148 0.00000 0.00025 -0.00060 2.06890 A9 2.06485 -0.00057 0.00000 -0.01161 -0.01332 2.05153 A10 1.01660 -0.00677 0.00000 0.00732 0.00672 1.02332 A11 2.10487 0.00454 0.00000 -0.01158 -0.01116 2.09371 A12 2.06430 -0.00104 0.00000 0.02243 0.02229 2.08659 A13 2.49569 0.00174 0.00000 0.00666 0.00534 2.50103 A14 1.62878 -0.00042 0.00000 0.01328 0.01458 1.64336 A15 1.98670 -0.00075 0.00000 -0.01764 -0.01778 1.96892 A16 1.02727 -0.00031 0.00000 -0.03326 -0.03238 0.99489 A17 1.76229 0.00063 0.00000 -0.01877 -0.01976 1.74253 A18 2.39382 0.00032 0.00000 0.11611 0.11283 2.50665 A19 2.07036 0.00146 0.00000 0.00736 0.00595 2.07632 A20 2.06518 -0.00116 0.00000 -0.03150 -0.02434 2.04084 A21 1.98019 -0.00045 0.00000 -0.02579 -0.03154 1.94865 A22 2.10166 0.00276 0.00000 0.05474 0.05339 2.15505 A23 2.06311 -0.00154 0.00000 -0.01256 -0.01247 2.05065 A24 2.06007 -0.00102 0.00000 -0.05006 -0.04914 2.01093 A25 1.02611 -0.00738 0.00000 0.01364 0.01143 1.03755 A26 1.62461 0.00074 0.00000 0.04932 0.04817 1.67278 A27 2.49822 0.00102 0.00000 -0.03207 -0.03181 2.46641 A28 2.06913 -0.00069 0.00000 0.05508 0.05466 2.12379 A29 2.09889 0.00462 0.00000 -0.07334 -0.07388 2.02501 A30 1.98594 -0.00104 0.00000 0.00703 0.00771 1.99365 D1 0.82428 -0.00050 0.00000 -0.12943 -0.12940 0.69488 D2 -1.95890 0.00002 0.00000 -0.03575 -0.03631 -1.99521 D3 3.11477 -0.00018 0.00000 -0.03128 -0.03074 3.08403 D4 0.33159 0.00034 0.00000 0.06239 0.06236 0.39394 D5 -0.66546 0.00008 0.00000 -0.08876 -0.08953 -0.75499 D6 2.83454 0.00060 0.00000 0.00491 0.00357 2.83811 D7 -3.06582 -0.00094 0.00000 -0.17452 -0.17342 3.04395 D8 1.09149 -0.00191 0.00000 -0.20340 -0.20393 0.88756 D9 -1.32003 -0.00265 0.00000 -0.27072 -0.27039 -1.59042 D10 1.50569 0.00010 0.00000 -0.11500 -0.11447 1.39122 D11 -0.62018 -0.00087 0.00000 -0.14388 -0.14499 -0.76517 D12 -3.03170 -0.00160 0.00000 -0.21120 -0.21144 3.04004 D13 -1.03771 0.00085 0.00000 -0.16664 -0.16528 -1.20299 D14 3.11960 -0.00012 0.00000 -0.19553 -0.19580 2.92381 D15 0.70808 -0.00085 0.00000 -0.26285 -0.26226 0.44583 D16 -0.73989 0.00285 0.00000 0.02743 0.02431 -0.71558 D17 -3.12179 0.00343 0.00000 0.01476 0.01354 -3.10825 D18 0.57253 -0.00179 0.00000 0.03346 0.03203 0.60455 D19 2.04424 0.00215 0.00000 -0.06359 -0.06526 1.97897 D20 -0.33766 0.00273 0.00000 -0.07626 -0.07603 -0.41370 D21 -2.92653 -0.00250 0.00000 -0.05756 -0.05755 -2.98408 D22 -3.01668 -0.00174 0.00000 -0.06609 -0.06806 -3.08475 D23 -0.97578 -0.00036 0.00000 -0.04361 -0.04503 -1.02081 D24 1.53122 0.00049 0.00000 0.06556 0.06735 1.59856 D25 -1.27151 -0.00304 0.00000 -0.07943 -0.08092 -1.35243 D26 0.76940 -0.00167 0.00000 -0.05696 -0.05789 0.71151 D27 -3.00679 -0.00082 0.00000 0.05221 0.05449 -2.95231 D28 1.14638 -0.00287 0.00000 -0.08193 -0.08309 1.06330 D29 -3.09590 -0.00150 0.00000 -0.05945 -0.06005 3.12724 D30 -0.58890 -0.00065 0.00000 0.04971 0.05232 -0.53658 D31 0.79551 0.00051 0.00000 -0.15974 -0.15951 0.63600 D32 -1.97887 0.00015 0.00000 -0.12506 -0.12392 -2.10279 D33 -0.69879 0.00081 0.00000 -0.11062 -0.10916 -0.80794 D34 2.81002 0.00045 0.00000 -0.07594 -0.07356 2.73646 D35 3.07059 0.00122 0.00000 -0.01812 -0.02049 3.05010 D36 0.29621 0.00086 0.00000 0.01656 0.01510 0.31131 D37 -0.70690 0.00105 0.00000 0.03179 0.03485 -0.67206 D38 0.60288 -0.00276 0.00000 0.06699 0.06848 0.67136 D39 -3.09540 0.00258 0.00000 0.04772 0.04801 -3.04739 D40 2.06810 0.00130 0.00000 0.00482 0.00691 2.07501 D41 -2.90530 -0.00251 0.00000 0.04002 0.04055 -2.86475 D42 -0.32040 0.00283 0.00000 0.02076 0.02008 -0.30031 Item Value Threshold Converged? Maximum Force 0.012992 0.000450 NO RMS Force 0.002925 0.000300 NO Maximum Displacement 0.445583 0.001800 NO RMS Displacement 0.104298 0.001200 NO Predicted change in Energy=-4.271553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482468 0.074209 -0.452250 2 6 0 -1.117184 -0.530986 0.754714 3 6 0 -0.140360 0.070378 1.535468 4 6 0 0.128371 -0.080868 -1.586168 5 6 0 1.126572 0.460228 -0.757070 6 6 0 1.438577 -0.048765 0.507098 7 1 0 -2.202925 -0.433940 -1.071868 8 1 0 -1.253404 -1.592528 0.859037 9 1 0 1.403981 1.486412 -0.919023 10 1 0 1.444487 -1.102026 0.703966 11 1 0 2.161177 0.511915 1.077530 12 1 0 -1.613180 1.142919 -0.446856 13 1 0 0.177367 -0.395954 2.453782 14 1 0 -0.073188 1.141194 1.567570 15 1 0 0.086073 -1.148952 -1.723118 16 1 0 -0.084327 0.446459 -2.502476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398733 0.000000 3 C 2.398393 1.387588 0.000000 4 C 1.976011 2.689562 3.136830 0.000000 5 C 2.654998 2.881395 2.648175 1.405914 0.000000 6 C 3.077008 2.612617 1.888063 2.469703 1.398049 7 H 1.077590 2.127123 3.362546 2.413319 3.461818 8 H 2.133062 1.075318 2.112270 3.189584 3.534104 9 H 3.247119 3.636972 3.227177 2.128057 1.075285 10 H 3.359677 2.625038 2.139549 2.831897 2.162483 11 H 3.975922 3.455359 2.387831 3.402789 2.106854 12 H 1.076688 2.119373 2.692424 2.414267 2.840517 13 H 3.379515 2.140310 1.077829 4.052515 3.455952 14 H 2.684064 2.132334 1.073401 3.388233 2.703162 15 H 2.360412 2.823005 3.486606 1.077658 2.146007 16 H 2.509342 3.554079 4.055807 1.078394 2.124361 6 7 8 9 10 6 C 0.000000 7 H 3.987736 0.000000 8 H 3.123112 2.443831 0.000000 9 H 2.095659 4.089118 4.438813 0.000000 10 H 1.071518 4.111392 2.746499 3.055446 0.000000 11 H 1.077917 4.955799 4.016937 2.347171 1.804993 12 H 3.412237 1.795807 3.052452 3.073140 3.964026 13 H 2.345371 4.254109 2.453998 4.052616 2.272880 14 H 2.196824 3.739447 3.060746 2.912790 2.842743 15 H 2.830820 2.484931 2.942530 3.054274 2.781768 16 H 3.409109 2.703739 4.101704 2.409125 3.875094 11 12 13 14 15 11 H 0.000000 12 H 4.119185 0.000000 13 H 2.579495 3.740038 0.000000 14 H 2.372449 2.535644 1.791919 0.000000 15 H 3.861109 3.125536 4.245213 4.012325 0.000000 16 H 4.226465 2.654811 5.034147 4.128929 1.783752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038955 -1.521038 0.280729 2 6 0 1.139206 -0.846670 -0.258837 3 6 0 1.469232 0.403860 0.243813 4 6 0 -1.516705 -0.422717 -0.246750 5 6 0 -1.139545 0.856624 0.197806 6 6 0 0.017381 1.512697 -0.233045 7 1 0 -0.236048 -2.466263 -0.157592 8 1 0 1.434599 -1.070655 -1.268234 9 1 0 -1.529051 1.188319 1.143587 10 1 0 0.352582 1.453653 -1.249069 11 1 0 0.238038 2.449791 0.251794 12 1 0 -0.069137 -1.507872 1.351896 13 1 0 2.294434 0.953334 -0.179079 14 1 0 1.322334 0.610867 1.286770 15 1 0 -1.476316 -0.641735 -1.301145 16 1 0 -2.382582 -0.865969 0.218779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850698 4.1805608 2.4926234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9918980064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.939823 0.007168 0.014116 0.341294 Ang= 39.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724622. 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(RHF) = -231.609817750 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010199824 -0.001328609 0.003562208 2 6 0.003438719 0.000041603 -0.010676333 3 6 -0.001582436 0.019211326 0.010262944 4 6 0.015091551 -0.004050047 0.006812480 5 6 -0.007418551 0.000985603 0.000484992 6 6 0.006654987 -0.014048335 -0.008507062 7 1 0.000300662 0.000573136 -0.000333113 8 1 -0.003172654 -0.000171901 0.000739099 9 1 -0.001374108 0.001372474 -0.002382075 10 1 0.014440195 -0.003466622 -0.010741691 11 1 -0.000511413 -0.003052458 0.001913055 12 1 0.003806529 -0.000695821 -0.003299566 13 1 -0.001793956 -0.000601487 -0.001210987 14 1 -0.012427973 0.002083341 0.006726305 15 1 -0.001325499 0.001281328 0.003877228 16 1 -0.003926233 0.001866469 0.002772517 ------------------------------------------------------------------- Cartesian Forces: Max 0.019211326 RMS 0.006506043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017708218 RMS 0.006661381 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15227 -0.00576 0.01469 0.01985 0.02116 Eigenvalues --- 0.02155 0.02267 0.02321 0.02953 0.03148 Eigenvalues --- 0.03528 0.03684 0.05911 0.06499 0.06751 Eigenvalues --- 0.08346 0.08825 0.09443 0.10630 0.11390 Eigenvalues --- 0.11871 0.12570 0.13334 0.14572 0.15357 Eigenvalues --- 0.16333 0.21311 0.23459 0.36030 0.36030 Eigenvalues --- 0.36041 0.36057 0.36058 0.36059 0.36069 Eigenvalues --- 0.36170 0.36366 0.36379 0.41807 0.43189 Eigenvalues --- 0.44845 0.483131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 D39 A25 D2 D42 1 0.24370 -0.23336 0.22381 -0.21846 -0.20863 D4 D22 D17 A16 D1 1 -0.20339 -0.19441 -0.18614 -0.18489 -0.18182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03596 -0.15867 -0.01690 -0.15227 2 R2 -0.65860 -0.00448 -0.00301 -0.00576 3 R3 0.00174 -0.00119 0.00038 0.01469 4 R4 0.00145 -0.00937 -0.00085 0.01985 5 R5 -0.03380 0.12537 0.00119 0.02116 6 R6 0.00000 -0.00057 -0.00073 0.02155 7 R7 0.66434 0.08931 -0.00074 0.02267 8 R8 -0.00173 0.00279 0.00110 0.02321 9 R9 -0.00141 0.00147 -0.00173 0.02953 10 R10 -0.03186 -0.15659 -0.00049 0.03148 11 R11 -0.00143 -0.00836 0.00408 0.03528 12 R12 -0.00173 -0.00237 0.00286 0.03684 13 R13 0.02912 0.13009 0.01483 0.05911 14 R14 0.00001 -0.00123 0.00694 0.06499 15 R15 0.00148 0.00360 0.00483 0.06751 16 R16 0.00174 0.00141 0.00435 0.08346 17 A1 0.07577 -0.13809 0.01354 0.08825 18 A2 -0.00891 0.07973 0.01138 0.09443 19 A3 -0.01613 0.05318 -0.01681 0.10630 20 A4 -0.01466 0.04825 0.00949 0.11390 21 A5 0.01071 -0.11574 0.00099 0.11871 22 A6 -0.01524 0.03681 -0.00401 0.12570 23 A7 -0.00238 -0.00582 0.01836 0.13334 24 A8 0.01441 0.01442 0.00769 0.14572 25 A9 -0.01152 0.00612 -0.00376 0.15357 26 A10 -0.07357 0.24370 0.00451 0.16333 27 A11 0.00651 -0.15866 -0.02177 0.21311 28 A12 0.01025 -0.00557 -0.03114 0.23459 29 A13 0.01495 -0.00149 -0.00030 0.36030 30 A14 -0.00474 0.02002 -0.00004 0.36030 31 A15 0.01525 0.00813 -0.00263 0.36041 32 A16 -0.06920 -0.18489 0.00148 0.36057 33 A17 -0.00624 -0.09113 0.00044 0.36058 34 A18 0.00714 0.04469 0.00124 0.36059 35 A19 0.02056 0.03588 0.00053 0.36069 36 A20 0.00383 0.08715 0.00027 0.36170 37 A21 0.01582 0.04491 -0.00036 0.36366 38 A22 0.00150 -0.01227 0.00175 0.36379 39 A23 -0.01299 0.00775 -0.00840 0.41807 40 A24 0.01206 0.01246 -0.00169 0.43189 41 A25 0.07023 0.22381 -0.00744 0.44845 42 A26 0.00195 -0.00323 -0.02340 0.48313 43 A27 -0.00910 0.01846 0.000001000.00000 44 A28 -0.01437 -0.02765 0.000001000.00000 45 A29 -0.00147 -0.12459 0.000001000.00000 46 A30 -0.01583 0.00552 0.000001000.00000 47 D1 0.06090 -0.18182 0.000001000.00000 48 D2 0.06267 -0.21846 0.000001000.00000 49 D3 0.05407 -0.16674 0.000001000.00000 50 D4 0.05584 -0.20339 0.000001000.00000 51 D5 -0.00958 0.09063 0.000001000.00000 52 D6 -0.00781 0.05398 0.000001000.00000 53 D7 -0.00002 -0.07749 0.000001000.00000 54 D8 0.03722 0.01353 0.000001000.00000 55 D9 0.08675 -0.02521 0.000001000.00000 56 D10 -0.08807 -0.01560 0.000001000.00000 57 D11 -0.05083 0.07542 0.000001000.00000 58 D12 -0.00130 0.03668 0.000001000.00000 59 D13 -0.03689 0.07857 0.000001000.00000 60 D14 0.00036 0.16959 0.000001000.00000 61 D15 0.04989 0.13085 0.000001000.00000 62 D16 0.05462 -0.09772 0.000001000.00000 63 D17 0.05271 -0.18614 0.000001000.00000 64 D18 -0.01444 0.11501 0.000001000.00000 65 D19 0.05950 -0.05926 0.000001000.00000 66 D20 0.05759 -0.14768 0.000001000.00000 67 D21 -0.00955 0.15347 0.000001000.00000 68 D22 -0.00340 -0.19441 0.000001000.00000 69 D23 0.03585 -0.06449 0.000001000.00000 70 D24 0.08675 -0.07582 0.000001000.00000 71 D25 -0.09085 -0.15970 0.000001000.00000 72 D26 -0.05160 -0.02978 0.000001000.00000 73 D27 -0.00070 -0.04112 0.000001000.00000 74 D28 -0.04106 -0.10107 0.000001000.00000 75 D29 -0.00181 0.02885 0.000001000.00000 76 D30 0.04909 0.01751 0.000001000.00000 77 D31 -0.05123 -0.09666 0.000001000.00000 78 D32 -0.05538 -0.12275 0.000001000.00000 79 D33 0.01646 0.17119 0.000001000.00000 80 D34 0.01231 0.14510 0.000001000.00000 81 D35 -0.04667 -0.08514 0.000001000.00000 82 D36 -0.05082 -0.11123 0.000001000.00000 83 D37 -0.05443 -0.14870 0.000001000.00000 84 D38 0.01313 0.03986 0.000001000.00000 85 D39 -0.05070 -0.23336 0.000001000.00000 86 D40 -0.05555 -0.12397 0.000001000.00000 87 D41 0.01201 0.06460 0.000001000.00000 88 D42 -0.05183 -0.20863 0.000001000.00000 RFO step: Lambda0=1.852924766D-03 Lambda=-2.07580624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.10274528 RMS(Int)= 0.02278787 Iteration 2 RMS(Cart)= 0.01792666 RMS(Int)= 0.00351225 Iteration 3 RMS(Cart)= 0.00034722 RMS(Int)= 0.00349210 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00349210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 -0.00391 0.00000 -0.03771 -0.03880 2.60442 R2 5.81470 0.01275 0.00000 0.11637 0.11698 5.93168 R3 2.03635 -0.00028 0.00000 -0.00077 -0.00077 2.03558 R4 2.03464 -0.00117 0.00000 -0.00070 -0.00070 2.03394 R5 2.62216 0.00653 0.00000 0.02015 0.01942 2.64159 R6 2.03206 0.00064 0.00000 0.00195 0.00195 2.03401 R7 5.92775 0.00348 0.00000 0.00704 0.00805 5.93580 R8 2.03680 -0.00130 0.00000 -0.00265 -0.00265 2.03416 R9 2.02843 0.00150 0.00000 0.00689 0.00689 2.03532 R10 2.65679 -0.01432 0.00000 -0.04567 -0.04639 2.61040 R11 2.03648 -0.00171 0.00000 -0.00228 -0.00228 2.03420 R12 2.03787 -0.00067 0.00000 -0.00124 -0.00124 2.03663 R13 2.64193 -0.00719 0.00000 0.00637 0.00524 2.64717 R14 2.03199 0.00131 0.00000 0.00351 0.00351 2.03551 R15 2.02488 0.00151 0.00000 0.00588 0.00588 2.03075 R16 2.03697 -0.00092 0.00000 -0.00084 -0.00084 2.03613 A1 1.00719 0.01397 0.00000 0.04352 0.04260 1.04978 A2 2.05640 -0.00622 0.00000 0.05425 0.05751 2.11390 A3 2.04525 -0.00194 0.00000 -0.02400 -0.02414 2.02111 A4 2.49001 -0.00904 0.00000 -0.01805 -0.02241 2.46759 A5 1.72476 0.00199 0.00000 -0.03131 -0.03207 1.69269 A6 1.97119 0.00357 0.00000 -0.00413 -0.00711 1.96408 A7 2.07357 -0.00530 0.00000 -0.04481 -0.04663 2.02694 A8 2.06890 -0.00027 0.00000 0.01132 0.01174 2.08064 A9 2.05153 0.00808 0.00000 0.04720 0.04814 2.09966 A10 1.02332 -0.00782 0.00000 -0.01688 -0.01422 1.00910 A11 2.09371 0.00492 0.00000 -0.02854 -0.03078 2.06293 A12 2.08659 -0.00348 0.00000 -0.05628 -0.06046 2.02613 A13 2.50103 0.00007 0.00000 0.00639 0.00362 2.50465 A14 1.64336 0.00653 0.00000 0.10360 0.10144 1.74480 A15 1.96892 -0.00264 0.00000 -0.00960 -0.01948 1.94944 A16 0.99489 0.01687 0.00000 0.04684 0.04668 1.04157 A17 1.74253 0.00108 0.00000 -0.01103 -0.01034 1.73219 A18 2.50665 -0.01127 0.00000 0.00184 0.00222 2.50887 A19 2.07632 -0.00097 0.00000 -0.02000 -0.02039 2.05592 A20 2.04084 -0.01073 0.00000 -0.04018 -0.04055 2.00029 A21 1.94865 0.00672 0.00000 0.01971 0.01858 1.96723 A22 2.15505 -0.00922 0.00000 -0.01270 -0.01509 2.13996 A23 2.05065 0.00030 0.00000 -0.00620 -0.00681 2.04384 A24 2.01093 0.01022 0.00000 0.04655 0.04664 2.05758 A25 1.03755 -0.00640 0.00000 -0.03510 -0.03177 1.00578 A26 1.67278 0.00811 0.00000 0.14452 0.13673 1.80951 A27 2.46641 -0.00068 0.00000 0.01264 -0.00031 2.46610 A28 2.12379 -0.00224 0.00000 -0.02936 -0.03529 2.08850 A29 2.02501 0.00356 0.00000 -0.09960 -0.10205 1.92296 A30 1.99365 -0.00367 0.00000 -0.00030 -0.02129 1.97236 D1 0.69488 0.01771 0.00000 0.05998 0.05840 0.75328 D2 -1.99521 0.00964 0.00000 0.01508 0.01404 -1.98117 D3 3.08403 0.01058 0.00000 0.02321 0.02364 3.10767 D4 0.39394 0.00251 0.00000 -0.02170 -0.02072 0.37322 D5 -0.75499 0.00541 0.00000 0.05880 0.05950 -0.69548 D6 2.83811 -0.00266 0.00000 0.01390 0.01514 2.85325 D7 3.04395 0.00729 0.00000 -0.04361 -0.04469 2.99925 D8 0.88756 0.01343 0.00000 0.07451 0.07550 0.96306 D9 -1.59042 0.00586 0.00000 -0.25900 -0.26125 -1.85167 D10 1.39122 -0.00436 0.00000 -0.20200 -0.20127 1.18995 D11 -0.76517 0.00178 0.00000 -0.08388 -0.08108 -0.84624 D12 3.04004 -0.00578 0.00000 -0.41739 -0.41783 2.62221 D13 -1.20299 0.00171 0.00000 -0.05876 -0.05980 -1.26279 D14 2.92381 0.00785 0.00000 0.05936 0.06039 2.98420 D15 0.44583 0.00029 0.00000 -0.27415 -0.27636 0.16947 D16 -0.71558 -0.00429 0.00000 -0.06952 -0.06752 -0.78309 D17 -3.10825 -0.00153 0.00000 -0.08174 -0.07926 3.09568 D18 0.60455 0.00167 0.00000 0.10515 0.10269 0.70724 D19 1.97897 0.00160 0.00000 -0.03397 -0.03233 1.94664 D20 -0.41370 0.00436 0.00000 -0.04619 -0.04408 -0.45778 D21 -2.98408 0.00755 0.00000 0.14070 0.13787 -2.84621 D22 -3.08475 0.00408 0.00000 -0.01877 -0.01942 -3.10416 D23 -1.02081 -0.00035 0.00000 -0.04284 -0.04343 -1.06423 D24 1.59856 -0.00615 0.00000 -0.00834 -0.00851 1.59005 D25 -1.35243 0.00266 0.00000 -0.09169 -0.09277 -1.44520 D26 0.71151 -0.00177 0.00000 -0.11575 -0.11678 0.59473 D27 -2.95231 -0.00756 0.00000 -0.08126 -0.08186 -3.03417 D28 1.06330 0.01035 0.00000 0.11418 0.11486 1.17816 D29 3.12724 0.00593 0.00000 0.09012 0.09085 -3.06510 D30 -0.53658 0.00013 0.00000 0.12462 0.12577 -0.41082 D31 0.63600 0.01706 0.00000 0.07313 0.07255 0.70855 D32 -2.10279 0.01088 0.00000 -0.01746 -0.01681 -2.11960 D33 -0.80794 0.00408 0.00000 0.04353 0.04373 -0.76422 D34 2.73646 -0.00209 0.00000 -0.04705 -0.04564 2.69082 D35 3.05010 0.00855 0.00000 0.09325 0.09205 -3.14104 D36 0.31131 0.00238 0.00000 0.00267 0.00269 0.31400 D37 -0.67206 -0.00464 0.00000 -0.07153 -0.06894 -0.74099 D38 0.67136 0.00341 0.00000 0.12479 0.11956 0.79092 D39 -3.04739 -0.00205 0.00000 -0.11732 -0.11468 3.12112 D40 2.07501 -0.00055 0.00000 0.00652 0.00982 2.08483 D41 -2.86475 0.00750 0.00000 0.20284 0.19831 -2.66644 D42 -0.30031 0.00205 0.00000 -0.03928 -0.03593 -0.33624 Item Value Threshold Converged? Maximum Force 0.017708 0.000450 NO RMS Force 0.006661 0.000300 NO Maximum Displacement 0.453239 0.001800 NO RMS Displacement 0.111422 0.001200 NO Predicted change in Energy=-1.426407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496566 0.119607 -0.408610 2 6 0 -1.162108 -0.547252 0.750211 3 6 0 -0.216976 0.077323 1.569154 4 6 0 0.144625 -0.132266 -1.544006 5 6 0 1.123843 0.454392 -0.766104 6 6 0 1.509043 -0.060921 0.478233 7 1 0 -2.193076 -0.303388 -1.113077 8 1 0 -1.308464 -1.612230 0.804348 9 1 0 1.382523 1.475655 -0.990484 10 1 0 1.678844 -1.116436 0.587247 11 1 0 2.298631 0.538465 0.900413 12 1 0 -1.594426 1.188015 -0.322681 13 1 0 0.036730 -0.393273 2.503430 14 1 0 -0.313031 1.144915 1.674267 15 1 0 0.158577 -1.203901 -1.644771 16 1 0 -0.048598 0.370990 -2.477236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378199 0.000000 3 C 2.355990 1.397867 0.000000 4 C 2.011485 2.672676 3.141090 0.000000 5 C 2.665788 2.920286 2.719082 1.381364 0.000000 6 C 3.138912 2.728651 2.046549 2.440529 1.400823 7 H 1.077183 2.143411 3.353248 2.383239 3.420025 8 H 2.122713 1.076350 2.151943 3.133133 3.557156 9 H 3.235211 3.687454 3.326481 2.103376 1.077144 10 H 3.550037 2.901988 2.446085 2.804400 2.146413 11 H 4.036397 3.630159 2.643510 3.326380 2.040705 12 H 1.076316 2.085461 2.590376 2.501814 2.850230 13 H 3.330769 2.129482 1.076429 4.057278 3.548268 14 H 2.605837 2.106712 1.077047 3.492552 2.914934 15 H 2.453419 2.812710 3.480214 1.076452 2.110387 16 H 2.537522 3.535461 4.060525 1.077738 2.075944 6 7 8 9 10 6 C 0.000000 7 H 4.036923 0.000000 8 H 3.232840 2.484376 0.000000 9 H 2.129367 3.995614 4.471897 0.000000 10 H 1.074629 4.306264 3.035943 3.048931 0.000000 11 H 1.077473 4.993825 4.200696 2.300668 1.794688 12 H 3.439888 1.790919 3.032052 3.064461 4.105211 13 H 2.525784 4.249616 2.486419 4.184673 2.625121 14 H 2.490882 3.660797 3.057694 3.175718 3.203574 15 H 2.763569 2.573693 2.883942 3.017641 2.701993 16 H 3.368619 2.629544 4.035990 2.340688 3.819365 11 12 13 14 15 11 H 0.000000 12 H 4.132041 0.000000 13 H 2.924722 3.626023 0.000000 14 H 2.790593 2.373106 1.782097 0.000000 15 H 3.754149 3.246876 4.228420 4.093332 0.000000 16 H 4.116557 2.774747 5.039684 4.231295 1.793377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960809 -1.179672 0.289579 2 6 0 1.434555 -0.040336 -0.324351 3 6 0 1.025377 1.174744 0.232592 4 6 0 -0.973927 -1.197199 -0.260478 5 6 0 -1.428089 0.002755 0.251395 6 6 0 -0.970959 1.242862 -0.212793 7 1 0 1.200437 -2.158187 -0.091747 8 1 0 1.744958 -0.088706 -1.353837 9 1 0 -1.918504 -0.026832 1.209965 10 1 0 -0.889466 1.417854 -1.269942 11 1 0 -1.470582 2.042200 0.309109 12 1 0 0.927336 -1.152914 1.365041 13 1 0 1.410220 2.085015 -0.194023 14 1 0 1.001250 1.218366 1.308485 15 1 0 -0.879745 -1.283469 -1.329326 16 1 0 -1.412490 -2.072241 0.190616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6498337 3.9181429 2.4461947 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9496933908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950350 -0.007272 -0.015105 -0.310733 Ang= -36.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724608. 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(RHF) = -231.608011143 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015060419 0.000260395 -0.015588970 2 6 0.015485336 -0.002390206 0.001253695 3 6 -0.005054501 -0.002749524 0.010962699 4 6 0.009754482 0.000746291 -0.010515142 5 6 -0.001161816 0.000615480 0.010143906 6 6 0.007325743 0.008939141 -0.016198733 7 1 -0.001718841 -0.001903829 0.003413249 8 1 0.000791662 0.001190854 0.002064622 9 1 -0.001983067 0.000476402 0.003819256 10 1 -0.006919932 -0.000751813 0.002192956 11 1 -0.004368790 -0.002448919 0.016997247 12 1 0.007954373 0.000977409 -0.007931964 13 1 0.005929160 -0.002298118 -0.001922653 14 1 0.007245399 0.000313521 -0.004292432 15 1 -0.009256410 0.000139111 0.005313496 16 1 -0.008962379 -0.001116195 0.000288769 ------------------------------------------------------------------- Cartesian Forces: Max 0.016997247 RMS 0.007108622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020736118 RMS 0.005774382 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15019 0.00280 0.01616 0.01916 0.02034 Eigenvalues --- 0.02175 0.02423 0.02544 0.03192 0.03284 Eigenvalues --- 0.03513 0.03806 0.05891 0.06354 0.06942 Eigenvalues --- 0.08589 0.09179 0.09546 0.10863 0.11339 Eigenvalues --- 0.11652 0.12308 0.13534 0.14672 0.15642 Eigenvalues --- 0.15869 0.21206 0.26629 0.36030 0.36030 Eigenvalues --- 0.36045 0.36057 0.36059 0.36061 0.36073 Eigenvalues --- 0.36173 0.36366 0.36387 0.42487 0.43255 Eigenvalues --- 0.45076 0.490271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 D2 A25 D4 D39 1 0.24121 -0.22590 0.21837 -0.21571 -0.21424 A16 D1 D42 D22 D3 1 -0.19472 -0.18949 -0.18889 -0.18556 -0.17931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03555 -0.15770 0.00117 -0.15019 2 R2 -0.65846 0.00063 0.00501 0.00280 3 R3 0.00172 -0.00132 0.00372 0.01616 4 R4 0.00143 -0.00961 -0.00114 0.01916 5 R5 -0.03440 0.12539 -0.00186 0.02034 6 R6 0.00000 -0.00077 -0.00105 0.02175 7 R7 0.65820 0.09210 0.00054 0.02423 8 R8 -0.00173 0.00287 -0.00820 0.02544 9 R9 -0.00143 0.00142 -0.00130 0.03192 10 R10 -0.03121 -0.15854 -0.00213 0.03284 11 R11 -0.00143 -0.00868 0.00657 0.03513 12 R12 -0.00173 -0.00226 -0.00013 0.03806 13 R13 0.03029 0.12927 -0.00171 0.05891 14 R14 0.00000 -0.00132 0.00649 0.06354 15 R15 0.00143 0.00361 0.00059 0.06942 16 R16 0.00173 0.00176 -0.00245 0.08589 17 A1 0.07721 -0.14427 0.00059 0.09179 18 A2 -0.00531 0.07898 -0.00529 0.09546 19 A3 -0.01575 0.05321 0.00450 0.10863 20 A4 -0.02339 0.05655 -0.00183 0.11339 21 A5 0.01415 -0.12864 -0.00110 0.11652 22 A6 -0.01674 0.03086 -0.00290 0.12308 23 A7 -0.00228 -0.00580 -0.00478 0.13534 24 A8 0.01070 0.01601 -0.00083 0.14672 25 A9 -0.00849 0.00380 0.00270 0.15642 26 A10 -0.07535 0.24121 0.00513 0.15869 27 A11 0.01137 -0.16793 -0.00128 0.21206 28 A12 0.01680 -0.03393 0.03530 0.26629 29 A13 0.01838 -0.00556 -0.00022 0.36030 30 A14 -0.01624 0.03746 -0.00033 0.36030 31 A15 0.01551 -0.01064 0.00087 0.36045 32 A16 -0.07270 -0.19472 0.00038 0.36057 33 A17 -0.00947 -0.09634 -0.00020 0.36059 34 A18 0.00975 0.04442 -0.00112 0.36061 35 A19 0.02237 0.04223 0.00210 0.36073 36 A20 0.00676 0.09690 -0.00167 0.36173 37 A21 0.01601 0.05026 -0.00031 0.36366 38 A22 0.00236 -0.01849 -0.00202 0.36387 39 A23 -0.00950 0.01091 0.01791 0.42487 40 A24 0.00712 0.01387 0.01459 0.43255 41 A25 0.07153 0.21837 0.01714 0.45076 42 A26 0.01096 0.00948 0.02264 0.49027 43 A27 -0.00622 0.02035 0.000001000.00000 44 A28 -0.02330 -0.05497 0.000001000.00000 45 A29 -0.00777 -0.13749 0.000001000.00000 46 A30 -0.01549 -0.01789 0.000001000.00000 47 D1 0.06286 -0.18949 0.000001000.00000 48 D2 0.06516 -0.22590 0.000001000.00000 49 D3 0.05786 -0.17931 0.000001000.00000 50 D4 0.06016 -0.21571 0.000001000.00000 51 D5 -0.00835 0.08959 0.000001000.00000 52 D6 -0.00605 0.05319 0.000001000.00000 53 D7 -0.00212 -0.06849 0.000001000.00000 54 D8 0.03521 0.01227 0.000001000.00000 55 D9 0.08546 -0.03732 0.000001000.00000 56 D10 -0.08888 -0.01511 0.000001000.00000 57 D11 -0.05154 0.06565 0.000001000.00000 58 D12 -0.00129 0.01606 0.000001000.00000 59 D13 -0.03952 0.08810 0.000001000.00000 60 D14 -0.00219 0.16887 0.000001000.00000 61 D15 0.04806 0.11928 0.000001000.00000 62 D16 0.06512 -0.10259 0.000001000.00000 63 D17 0.05512 -0.17925 0.000001000.00000 64 D18 -0.00810 0.09961 0.000001000.00000 65 D19 0.06757 -0.06277 0.000001000.00000 66 D20 0.05757 -0.13943 0.000001000.00000 67 D21 -0.00565 0.13943 0.000001000.00000 68 D22 -0.00417 -0.18556 0.000001000.00000 69 D23 0.03559 -0.05899 0.000001000.00000 70 D24 0.08764 -0.06977 0.000001000.00000 71 D25 -0.09166 -0.16398 0.000001000.00000 72 D26 -0.05191 -0.03742 0.000001000.00000 73 D27 0.00014 -0.04820 0.000001000.00000 74 D28 -0.04120 -0.09944 0.000001000.00000 75 D29 -0.00144 0.02713 0.000001000.00000 76 D30 0.05061 0.01635 0.000001000.00000 77 D31 -0.05737 -0.09734 0.000001000.00000 78 D32 -0.05844 -0.12306 0.000001000.00000 79 D33 0.01193 0.16914 0.000001000.00000 80 D34 0.01085 0.14342 0.000001000.00000 81 D35 -0.05006 -0.08527 0.000001000.00000 82 D36 -0.05113 -0.11099 0.000001000.00000 83 D37 -0.06032 -0.15140 0.000001000.00000 84 D38 0.01203 0.02710 0.000001000.00000 85 D39 -0.04529 -0.21424 0.000001000.00000 86 D40 -0.06206 -0.12605 0.000001000.00000 87 D41 0.01029 0.05246 0.000001000.00000 88 D42 -0.04703 -0.18889 0.000001000.00000 RFO step: Lambda0=9.057311369D-06 Lambda=-1.37603052D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05914439 RMS(Int)= 0.00171859 Iteration 2 RMS(Cart)= 0.00154741 RMS(Int)= 0.00090749 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00090749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60442 0.02074 0.00000 0.02924 0.02934 2.63376 R2 5.93168 -0.00874 0.00000 0.01072 0.01113 5.94282 R3 2.03558 -0.00037 0.00000 -0.00145 -0.00145 2.03413 R4 2.03394 -0.00039 0.00000 -0.00216 -0.00216 2.03179 R5 2.64159 0.00957 0.00000 0.00583 0.00563 2.64722 R6 2.03401 -0.00118 0.00000 -0.00215 -0.00215 2.03185 R7 5.93580 -0.01082 0.00000 -0.03839 -0.03871 5.89709 R8 2.03416 0.00073 0.00000 0.00050 0.00050 2.03465 R9 2.03532 -0.00075 0.00000 -0.00234 -0.00234 2.03298 R10 2.61040 0.01177 0.00000 0.01628 0.01605 2.62645 R11 2.03420 -0.00076 0.00000 -0.00297 -0.00297 2.03123 R12 2.03663 0.00084 0.00000 0.00006 0.00006 2.03669 R13 2.64717 0.00134 0.00000 -0.00601 -0.00590 2.64127 R14 2.03551 -0.00082 0.00000 -0.00180 -0.00180 2.03370 R15 2.03075 -0.00013 0.00000 -0.00027 -0.00027 2.03048 R16 2.03613 0.00210 0.00000 0.00180 0.00180 2.03793 A1 1.04978 -0.01577 0.00000 -0.04922 -0.04815 1.00164 A2 2.11390 0.00990 0.00000 0.01748 0.01658 2.13048 A3 2.02111 0.00012 0.00000 0.02280 0.02168 2.04278 A4 2.46759 0.00702 0.00000 0.00195 0.00142 2.46902 A5 1.69269 -0.00202 0.00000 -0.00523 -0.00425 1.68844 A6 1.96408 -0.00310 0.00000 -0.00003 -0.00062 1.96346 A7 2.02694 0.01160 0.00000 0.04688 0.04655 2.07348 A8 2.08064 -0.00373 0.00000 -0.00880 -0.00884 2.07180 A9 2.09966 -0.00774 0.00000 -0.02828 -0.02821 2.07145 A10 1.00910 -0.00874 0.00000 -0.01696 -0.01660 0.99250 A11 2.06293 0.00546 0.00000 0.02222 0.02177 2.08470 A12 2.02613 0.00174 0.00000 0.01984 0.01816 2.04429 A13 2.50465 -0.00034 0.00000 -0.01388 -0.01400 2.49065 A14 1.74480 -0.00106 0.00000 -0.03690 -0.03700 1.70781 A15 1.94944 0.00069 0.00000 0.02439 0.02221 1.97165 A16 1.04157 -0.01337 0.00000 -0.02468 -0.02417 1.01740 A17 1.73219 -0.00188 0.00000 -0.01202 -0.01249 1.71970 A18 2.50887 0.00234 0.00000 -0.03667 -0.03705 2.47182 A19 2.05592 0.00247 0.00000 0.03079 0.02913 2.08506 A20 2.00029 0.00955 0.00000 0.04373 0.04331 2.04360 A21 1.96723 -0.00114 0.00000 0.01044 0.00593 1.97317 A22 2.13996 0.00610 0.00000 0.00427 0.00416 2.14413 A23 2.04384 -0.00113 0.00000 0.00325 0.00307 2.04690 A24 2.05758 -0.00581 0.00000 -0.01470 -0.01475 2.04282 A25 1.00578 -0.00726 0.00000 -0.00869 -0.00792 0.99786 A26 1.80951 -0.00213 0.00000 -0.05657 -0.05775 1.75176 A27 2.46610 0.00115 0.00000 0.01433 0.01258 2.47868 A28 2.08850 0.00175 0.00000 0.00228 0.00036 2.08885 A29 1.92296 0.00695 0.00000 0.06762 0.06621 1.98916 A30 1.97236 -0.00015 0.00000 0.01327 0.01024 1.98260 D1 0.75328 -0.00611 0.00000 0.01026 0.01067 0.76394 D2 -1.98117 -0.00470 0.00000 -0.00828 -0.00826 -1.98944 D3 3.10767 -0.00427 0.00000 -0.00487 -0.00455 3.10313 D4 0.37322 -0.00286 0.00000 -0.02342 -0.02347 0.34975 D5 -0.69548 0.00534 0.00000 0.05894 0.05961 -0.63588 D6 2.85325 0.00675 0.00000 0.04040 0.04068 2.89393 D7 2.99925 0.00111 0.00000 0.05465 0.05468 3.05394 D8 0.96306 -0.00255 0.00000 0.01833 0.01823 0.98129 D9 -1.85167 0.00285 0.00000 0.15262 0.15256 -1.69912 D10 1.18995 0.00511 0.00000 0.08330 0.08326 1.27321 D11 -0.84624 0.00145 0.00000 0.04698 0.04681 -0.79943 D12 2.62221 0.00686 0.00000 0.18127 0.18113 2.80334 D13 -1.26279 0.00464 0.00000 0.09113 0.09124 -1.17156 D14 2.98420 0.00098 0.00000 0.05480 0.05478 3.03898 D15 0.16947 0.00639 0.00000 0.18909 0.18911 0.35858 D16 -0.78309 0.00254 0.00000 0.01000 0.01035 -0.77274 D17 3.09568 0.00574 0.00000 0.03592 0.03666 3.13234 D18 0.70724 -0.00474 0.00000 -0.06047 -0.06094 0.64630 D19 1.94664 0.00218 0.00000 0.03385 0.03408 1.98072 D20 -0.45778 0.00538 0.00000 0.05977 0.06039 -0.39739 D21 -2.84621 -0.00510 0.00000 -0.03662 -0.03722 -2.88343 D22 -3.10416 -0.00131 0.00000 0.02669 0.02634 -3.07783 D23 -1.06423 0.00417 0.00000 0.07223 0.07156 -0.99267 D24 1.59005 0.00109 0.00000 -0.03836 -0.03766 1.55239 D25 -1.44520 -0.00291 0.00000 0.05078 0.05026 -1.39494 D26 0.59473 0.00257 0.00000 0.09632 0.09549 0.69022 D27 -3.03417 -0.00051 0.00000 -0.01426 -0.01373 -3.04790 D28 1.17816 -0.00485 0.00000 -0.02102 -0.02125 1.15691 D29 -3.06510 0.00063 0.00000 0.02452 0.02398 -3.04112 D30 -0.41082 -0.00245 0.00000 -0.08606 -0.08524 -0.49606 D31 0.70855 -0.00722 0.00000 0.00429 0.00414 0.71269 D32 -2.11960 -0.00306 0.00000 0.03310 0.03320 -2.08640 D33 -0.76422 0.00466 0.00000 0.05408 0.05540 -0.70882 D34 2.69082 0.00881 0.00000 0.08289 0.08446 2.77528 D35 -3.14104 -0.00827 0.00000 -0.05466 -0.05623 3.08592 D36 0.31400 -0.00411 0.00000 -0.02585 -0.02717 0.28683 D37 -0.74099 0.00433 0.00000 0.02586 0.02651 -0.71449 D38 0.79092 -0.00396 0.00000 -0.05577 -0.05610 0.73482 D39 3.12112 0.00553 0.00000 0.04397 0.04416 -3.11790 D40 2.08483 0.00096 0.00000 -0.00009 0.00052 2.08535 D41 -2.66644 -0.00733 0.00000 -0.08172 -0.08209 -2.74853 D42 -0.33624 0.00215 0.00000 0.01802 0.01817 -0.31807 Item Value Threshold Converged? Maximum Force 0.020736 0.000450 NO RMS Force 0.005774 0.000300 NO Maximum Displacement 0.214071 0.001800 NO RMS Displacement 0.059026 0.001200 NO Predicted change in Energy=-8.374398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499830 0.088333 -0.452363 2 6 0 -1.119452 -0.536990 0.733706 3 6 0 -0.179814 0.094789 1.558513 4 6 0 0.132288 -0.106363 -1.539922 5 6 0 1.118339 0.461370 -0.741744 6 6 0 1.495008 -0.073381 0.493460 7 1 0 -2.190807 -0.365643 -1.141655 8 1 0 -1.251718 -1.600346 0.822346 9 1 0 1.369920 1.491342 -0.926272 10 1 0 1.606633 -1.136608 0.601198 11 1 0 2.257474 0.494481 1.002559 12 1 0 -1.579638 1.160416 -0.435963 13 1 0 0.115039 -0.374970 2.481362 14 1 0 -0.233313 1.166782 1.631518 15 1 0 0.080729 -1.175671 -1.636302 16 1 0 -0.121287 0.412155 -2.450104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393727 0.000000 3 C 2.405433 1.400846 0.000000 4 C 1.970914 2.630908 3.120605 0.000000 5 C 2.660396 2.860312 2.666602 1.389859 0.000000 6 C 3.144803 2.666092 1.991896 2.448007 1.397700 7 H 1.076414 2.166597 3.398088 2.371205 3.434288 8 H 2.130277 1.075211 2.136447 3.118937 3.509163 9 H 3.229317 3.614779 3.244409 2.112099 1.076190 10 H 3.501512 2.794394 2.371537 2.796336 2.143702 11 H 4.049579 3.541164 2.531642 3.367736 2.083583 12 H 1.075174 2.112127 2.659512 2.398780 2.803792 13 H 3.380710 2.145815 1.076691 4.030283 3.477714 14 H 2.666398 2.119940 1.075807 3.436946 2.820806 15 H 2.344693 2.732268 3.448014 1.074879 2.134660 16 H 2.448717 3.468985 4.021587 1.077772 2.111300 6 7 8 9 10 6 C 0.000000 7 H 4.042802 0.000000 8 H 3.159793 2.502735 0.000000 9 H 2.116516 4.021637 4.414656 0.000000 10 H 1.074486 4.248821 2.904157 3.048822 0.000000 11 H 1.078427 5.012452 4.090869 2.345607 1.801427 12 H 3.440861 1.788963 3.051668 3.008290 4.062554 13 H 2.438652 4.294563 2.474249 4.082869 2.517928 14 H 2.412525 3.724326 3.057598 3.036113 3.122911 15 H 2.784082 2.461848 2.828554 3.046164 2.708563 16 H 3.393040 2.569032 4.004618 2.389646 3.833382 11 12 13 14 15 11 H 0.000000 12 H 4.151656 0.000000 13 H 2.744601 3.706768 0.000000 14 H 2.655485 2.467206 1.794599 0.000000 15 H 3.806733 3.107239 4.194933 4.032910 0.000000 16 H 4.193586 2.596816 4.999478 4.152307 1.795626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.181079 -0.992260 0.267472 2 6 0 1.374312 0.264967 -0.302194 3 6 0 0.717150 1.367992 0.258024 4 6 0 -0.682289 -1.374899 -0.248229 5 6 0 -1.381298 -0.277292 0.239984 6 6 0 -1.181271 1.021681 -0.235648 7 1 0 1.631969 -1.880213 -0.141070 8 1 0 1.701675 0.323858 -1.324664 9 1 0 -1.847818 -0.378824 1.204471 10 1 0 -1.069904 1.190658 -1.290904 11 1 0 -1.782828 1.767140 0.259756 12 1 0 1.085117 -1.034567 1.337519 13 1 0 0.865773 2.345360 -0.168505 14 1 0 0.618095 1.388020 1.329073 15 1 0 -0.496246 -1.456429 -1.303742 16 1 0 -0.871934 -2.326145 0.221620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630941 4.1084047 2.4852391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0821632616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994437 -0.001467 0.005482 -0.105178 Ang= -12.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724636. 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(RHF) = -231.616259538 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079808 0.002601508 0.001593268 2 6 0.002008609 0.002338780 0.001422546 3 6 -0.005963808 -0.001057149 -0.001015695 4 6 0.005846996 -0.001435338 -0.003812040 5 6 0.000790324 0.001845178 0.001148291 6 6 0.003752450 0.002886950 -0.011635916 7 1 -0.001558918 -0.003605762 0.004938136 8 1 -0.000638181 -0.000079919 0.000795766 9 1 -0.001542705 0.000705851 0.001070679 10 1 -0.002062389 -0.000073006 0.000227010 11 1 -0.003838521 -0.002448064 0.008011136 12 1 0.001983675 0.000566090 -0.001995525 13 1 0.000362227 -0.001551848 -0.001459868 14 1 0.002733754 -0.000130706 -0.000905555 15 1 -0.000037209 0.000099383 0.001213937 16 1 -0.001756496 -0.000661947 0.000403829 ------------------------------------------------------------------- Cartesian Forces: Max 0.011635916 RMS 0.003003430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005071656 RMS 0.001453126 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15576 -0.00334 0.01645 0.02019 0.02059 Eigenvalues --- 0.02183 0.02366 0.02724 0.03073 0.03150 Eigenvalues --- 0.03664 0.04136 0.06110 0.06396 0.06947 Eigenvalues --- 0.08553 0.09166 0.09543 0.10679 0.11582 Eigenvalues --- 0.11917 0.12513 0.13653 0.14902 0.15559 Eigenvalues --- 0.15852 0.21590 0.26786 0.36030 0.36031 Eigenvalues --- 0.36044 0.36058 0.36060 0.36063 0.36074 Eigenvalues --- 0.36176 0.36366 0.36388 0.42613 0.43476 Eigenvalues --- 0.45304 0.489861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A10 D2 D39 D4 A25 1 0.23691 -0.22094 -0.22012 -0.21816 0.21570 D42 A16 D33 D14 D1 1 -0.19410 -0.18913 0.18863 0.18829 -0.17738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03501 -0.15623 0.00574 -0.15576 2 R2 -0.66126 0.01754 0.00762 -0.00334 3 R3 0.00172 -0.00187 0.00088 0.01645 4 R4 0.00142 -0.00953 0.00059 0.02019 5 R5 -0.03494 0.12137 0.00023 0.02059 6 R6 -0.00001 -0.00080 0.00032 0.02183 7 R7 0.65833 0.08286 0.00064 0.02366 8 R8 -0.00173 0.00246 -0.00166 0.02724 9 R9 -0.00144 0.00122 0.00133 0.03073 10 R10 -0.03064 -0.15581 0.00035 0.03150 11 R11 -0.00145 -0.00906 -0.00023 0.03664 12 R12 -0.00173 -0.00257 0.00051 0.04136 13 R13 0.03070 0.12562 0.00271 0.06110 14 R14 0.00000 -0.00136 -0.00281 0.06396 15 R15 0.00142 0.00377 -0.00074 0.06947 16 R16 0.00173 0.00156 -0.00068 0.08553 17 A1 0.07427 -0.14528 -0.00154 0.09166 18 A2 -0.00360 0.08208 -0.00269 0.09543 19 A3 -0.01339 0.04585 0.00072 0.10679 20 A4 -0.02018 0.05179 0.00107 0.11582 21 A5 0.01075 -0.12306 0.00028 0.11917 22 A6 -0.01598 0.02394 -0.00037 0.12513 23 A7 -0.00092 -0.00137 -0.00143 0.13653 24 A8 0.00953 0.01558 -0.00052 0.14902 25 A9 -0.00890 0.00129 -0.00038 0.15559 26 A10 -0.07370 0.23691 -0.00125 0.15852 27 A11 0.00789 -0.16013 0.00387 0.21590 28 A12 0.01349 -0.02002 -0.00059 0.26786 29 A13 0.01763 -0.00973 -0.00013 0.36030 30 A14 -0.01244 0.02801 -0.00043 0.36031 31 A15 0.01532 0.00423 -0.00033 0.36044 32 A16 -0.07124 -0.18913 -0.00017 0.36058 33 A17 -0.00705 -0.09463 0.00000 0.36060 34 A18 0.01196 0.03915 -0.00070 0.36063 35 A19 0.01836 0.03590 -0.00025 0.36074 36 A20 0.00221 0.09102 0.00038 0.36176 37 A21 0.01582 0.04175 0.00004 0.36366 38 A22 0.00118 -0.01727 0.00025 0.36388 39 A23 -0.00983 0.01120 -0.00210 0.42613 40 A24 0.00855 0.01309 -0.00401 0.43476 41 A25 0.06935 0.21570 -0.00314 0.45304 42 A26 0.00894 0.00181 0.00308 0.48986 43 A27 -0.00842 0.01860 0.000001000.00000 44 A28 -0.01934 -0.04584 0.000001000.00000 45 A29 -0.00475 -0.12569 0.000001000.00000 46 A30 -0.01561 -0.00615 0.000001000.00000 47 D1 0.06047 -0.17738 0.000001000.00000 48 D2 0.06327 -0.22094 0.000001000.00000 49 D3 0.05578 -0.17460 0.000001000.00000 50 D4 0.05859 -0.21816 0.000001000.00000 51 D5 -0.01052 0.11304 0.000001000.00000 52 D6 -0.00772 0.06947 0.000001000.00000 53 D7 -0.00216 -0.06555 0.000001000.00000 54 D8 0.03678 0.02189 0.000001000.00000 55 D9 0.08602 -0.01865 0.000001000.00000 56 D10 -0.08924 -0.01435 0.000001000.00000 57 D11 -0.05030 0.07309 0.000001000.00000 58 D12 -0.00106 0.03255 0.000001000.00000 59 D13 -0.04062 0.10085 0.000001000.00000 60 D14 -0.00168 0.18829 0.000001000.00000 61 D15 0.04756 0.14775 0.000001000.00000 62 D16 0.06394 -0.10026 0.000001000.00000 63 D17 0.05545 -0.17713 0.000001000.00000 64 D18 -0.00831 0.09864 0.000001000.00000 65 D19 0.06527 -0.05350 0.000001000.00000 66 D20 0.05678 -0.13038 0.000001000.00000 67 D21 -0.00699 0.14540 0.000001000.00000 68 D22 -0.00210 -0.17703 0.000001000.00000 69 D23 0.03672 -0.04179 0.000001000.00000 70 D24 0.08697 -0.08076 0.000001000.00000 71 D25 -0.08941 -0.15305 0.000001000.00000 72 D26 -0.05059 -0.01781 0.000001000.00000 73 D27 -0.00034 -0.05678 0.000001000.00000 74 D28 -0.04012 -0.09099 0.000001000.00000 75 D29 -0.00130 0.04425 0.000001000.00000 76 D30 0.04895 0.00529 0.000001000.00000 77 D31 -0.05796 -0.09025 0.000001000.00000 78 D32 -0.05916 -0.11666 0.000001000.00000 79 D33 0.01190 0.18863 0.000001000.00000 80 D34 0.01071 0.16221 0.000001000.00000 81 D35 -0.05155 -0.09512 0.000001000.00000 82 D36 -0.05274 -0.12153 0.000001000.00000 83 D37 -0.05828 -0.14934 0.000001000.00000 84 D38 0.01305 0.02694 0.000001000.00000 85 D39 -0.04713 -0.22012 0.000001000.00000 86 D40 -0.06044 -0.12332 0.000001000.00000 87 D41 0.01088 0.05297 0.000001000.00000 88 D42 -0.04929 -0.19410 0.000001000.00000 RFO step: Lambda0=2.110954148D-04 Lambda=-9.75497241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06797272 RMS(Int)= 0.04593006 Iteration 2 RMS(Cart)= 0.03452591 RMS(Int)= 0.00661794 Iteration 3 RMS(Cart)= 0.00511648 RMS(Int)= 0.00315962 Iteration 4 RMS(Cart)= 0.00004576 RMS(Int)= 0.00315932 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00315932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 -0.00212 0.00000 -0.01871 -0.01913 2.61463 R2 5.94282 -0.00088 0.00000 -0.02109 -0.01988 5.92293 R3 2.03413 -0.00064 0.00000 -0.00326 -0.00326 2.03087 R4 2.03179 0.00039 0.00000 0.00168 0.00168 2.03347 R5 2.64722 -0.00471 0.00000 -0.06129 -0.06146 2.58575 R6 2.03185 0.00022 0.00000 0.00329 0.00329 2.03515 R7 5.89709 0.00136 0.00000 0.09344 0.09282 5.98991 R8 2.03465 -0.00048 0.00000 -0.00556 -0.00556 2.02909 R9 2.03298 -0.00033 0.00000 -0.00448 -0.00448 2.02850 R10 2.62645 -0.00031 0.00000 0.00300 0.00276 2.62921 R11 2.03123 -0.00021 0.00000 -0.00045 -0.00045 2.03077 R12 2.03669 -0.00025 0.00000 -0.00448 -0.00448 2.03222 R13 2.64127 -0.00165 0.00000 -0.03569 -0.03615 2.60512 R14 2.03370 0.00013 0.00000 0.00107 0.00107 2.03478 R15 2.03048 -0.00012 0.00000 -0.00173 -0.00173 2.02875 R16 2.03793 -0.00022 0.00000 -0.00854 -0.00854 2.02939 A1 1.00164 -0.00032 0.00000 0.02566 0.02784 1.02948 A2 2.13048 -0.00056 0.00000 -0.09733 -0.10005 2.03043 A3 2.04278 0.00002 0.00000 0.01511 0.01237 2.05515 A4 2.46902 0.00140 0.00000 -0.02317 -0.02487 2.44414 A5 1.68844 -0.00140 0.00000 0.05264 0.05090 1.73935 A6 1.96346 0.00060 0.00000 0.03128 0.02966 1.99313 A7 2.07348 -0.00072 0.00000 -0.00581 -0.00439 2.06909 A8 2.07180 0.00091 0.00000 0.01025 0.00958 2.08137 A9 2.07145 -0.00010 0.00000 0.00563 0.00456 2.07601 A10 0.99250 0.00398 0.00000 0.04412 0.04429 1.03680 A11 2.08470 -0.00259 0.00000 0.00781 0.00754 2.09224 A12 2.04429 0.00064 0.00000 0.02819 0.02917 2.07346 A13 2.49065 -0.00185 0.00000 -0.01290 -0.01516 2.47549 A14 1.70781 -0.00101 0.00000 -0.07854 -0.08050 1.62730 A15 1.97165 0.00164 0.00000 0.02787 0.02270 1.99435 A16 1.01740 -0.00116 0.00000 0.00034 -0.00019 1.01720 A17 1.71970 -0.00043 0.00000 0.04792 0.04718 1.76688 A18 2.47182 0.00018 0.00000 -0.05690 -0.05496 2.41686 A19 2.08506 0.00025 0.00000 -0.02370 -0.02519 2.05987 A20 2.04360 0.00050 0.00000 0.00875 0.01083 2.05443 A21 1.97317 0.00021 0.00000 0.00611 0.00587 1.97904 A22 2.14413 -0.00032 0.00000 -0.05615 -0.05903 2.08510 A23 2.04690 0.00046 0.00000 0.02345 0.02551 2.07242 A24 2.04282 -0.00021 0.00000 0.02630 0.02671 2.06953 A25 0.99786 0.00354 0.00000 0.04028 0.04179 1.03964 A26 1.75176 -0.00079 0.00000 -0.10942 -0.11633 1.63543 A27 2.47868 -0.00192 0.00000 -0.01313 -0.02814 2.45054 A28 2.08885 0.00052 0.00000 -0.00623 -0.01001 2.07884 A29 1.98916 -0.00131 0.00000 0.11868 0.12132 2.11048 A30 1.98260 0.00118 0.00000 0.01955 0.00121 1.98381 D1 0.76394 -0.00157 0.00000 0.03910 0.03825 0.80219 D2 -1.98944 -0.00182 0.00000 0.00974 0.00889 -1.98055 D3 3.10313 0.00021 0.00000 0.04514 0.04570 -3.13436 D4 0.34975 -0.00004 0.00000 0.01577 0.01634 0.36609 D5 -0.63588 0.00052 0.00000 -0.03659 -0.03742 -0.67330 D6 2.89393 0.00027 0.00000 -0.06596 -0.06678 2.82715 D7 3.05394 -0.00041 0.00000 0.14345 0.14450 -3.08474 D8 0.98129 -0.00101 0.00000 0.08724 0.09086 1.07215 D9 -1.69912 0.00325 0.00000 0.41518 0.41192 -1.28719 D10 1.27321 0.00142 0.00000 0.26575 0.26589 1.53910 D11 -0.79943 0.00081 0.00000 0.20954 0.21225 -0.58719 D12 2.80334 0.00507 0.00000 0.53748 0.53331 -2.94653 D13 -1.17156 0.00060 0.00000 0.12158 0.12305 -1.04851 D14 3.03898 0.00000 0.00000 0.06537 0.06941 3.10839 D15 0.35858 0.00425 0.00000 0.39330 0.39047 0.74904 D16 -0.77274 -0.00095 0.00000 0.02752 0.02783 -0.74491 D17 3.13234 -0.00018 0.00000 0.03985 0.04036 -3.11049 D18 0.64630 -0.00032 0.00000 -0.07164 -0.07331 0.57299 D19 1.98072 -0.00047 0.00000 0.05791 0.05822 2.03894 D20 -0.39739 0.00030 0.00000 0.07024 0.07076 -0.32663 D21 -2.88343 0.00016 0.00000 -0.04125 -0.04291 -2.92634 D22 -3.07783 -0.00150 0.00000 0.00783 0.00916 -3.06867 D23 -0.99267 -0.00073 0.00000 -0.05035 -0.04925 -1.04192 D24 1.55239 -0.00085 0.00000 -0.03674 -0.03561 1.51679 D25 -1.39494 -0.00007 0.00000 0.08293 0.08229 -1.31265 D26 0.69022 0.00070 0.00000 0.02475 0.02388 0.71410 D27 -3.04790 0.00059 0.00000 0.03836 0.03752 -3.01038 D28 1.15691 -0.00222 0.00000 -0.07029 -0.06840 1.08851 D29 -3.04112 -0.00146 0.00000 -0.12847 -0.12681 3.11526 D30 -0.49606 -0.00157 0.00000 -0.11486 -0.11316 -0.60922 D31 0.71269 -0.00064 0.00000 0.08727 0.08440 0.79708 D32 -2.08640 -0.00040 0.00000 0.10276 0.10036 -1.98604 D33 -0.70882 0.00088 0.00000 0.00552 0.00463 -0.70418 D34 2.77528 0.00111 0.00000 0.02101 0.02060 2.79588 D35 3.08592 -0.00072 0.00000 0.01704 0.01552 3.10144 D36 0.28683 -0.00048 0.00000 0.03254 0.03149 0.31832 D37 -0.71449 -0.00195 0.00000 -0.03941 -0.03843 -0.75292 D38 0.73482 -0.00108 0.00000 -0.15715 -0.16071 0.57411 D39 -3.11790 -0.00011 0.00000 0.03396 0.03285 -3.08505 D40 2.08535 -0.00206 0.00000 -0.05534 -0.05455 2.03079 D41 -2.74853 -0.00119 0.00000 -0.17308 -0.17683 -2.92536 D42 -0.31807 -0.00023 0.00000 0.01802 0.01673 -0.30133 Item Value Threshold Converged? Maximum Force 0.005072 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.295664 0.001800 NO RMS Displacement 0.091599 0.001200 NO Predicted change in Energy=-9.344707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500213 0.052449 -0.428070 2 6 0 -1.129361 -0.516494 0.777391 3 6 0 -0.215698 0.139573 1.556556 4 6 0 0.196377 -0.075340 -1.578909 5 6 0 1.151300 0.510833 -0.754115 6 6 0 1.512845 -0.118025 0.418180 7 1 0 -2.224845 -0.489308 -1.008040 8 1 0 -1.283856 -1.571151 0.931216 9 1 0 1.344011 1.565542 -0.853420 10 1 0 1.513478 -1.190906 0.456610 11 1 0 2.208781 0.338022 1.097129 12 1 0 -1.617856 1.121512 -0.462411 13 1 0 0.108812 -0.296527 2.482542 14 1 0 -0.202887 1.212883 1.545960 15 1 0 0.230766 -1.141025 -1.713006 16 1 0 -0.092082 0.457656 -2.467278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383605 0.000000 3 C 2.365652 1.368321 0.000000 4 C 2.054063 2.739406 3.169722 0.000000 5 C 2.710524 2.932972 2.710299 1.391317 0.000000 6 C 3.134281 2.696120 2.085694 2.392337 1.378570 7 H 1.074690 2.094896 3.318029 2.521820 3.530314 8 H 2.128508 1.076955 2.111537 3.275556 3.620081 9 H 3.249612 3.621048 3.205318 2.129763 1.076758 10 H 3.378006 2.746331 2.443380 2.668816 2.119656 11 H 4.020499 3.460581 2.475592 3.373695 2.138980 12 H 1.076064 2.111587 2.646975 2.443453 2.850656 13 H 3.344010 2.118725 1.073750 4.068411 3.494933 14 H 2.631815 2.107083 1.073438 3.403488 2.759898 15 H 2.464088 2.905523 3.539675 1.074639 2.120257 16 H 2.511055 3.542992 4.038279 1.075404 2.117488 6 7 8 9 10 6 C 0.000000 7 H 4.017746 0.000000 8 H 3.193167 2.411755 0.000000 9 H 2.116570 4.121049 4.464241 0.000000 10 H 1.073569 4.075844 2.862677 3.056615 0.000000 11 H 1.073907 4.977274 3.983840 2.461559 1.797590 12 H 3.480399 1.805793 3.050276 3.020381 3.999641 13 H 2.502950 4.203246 2.443522 4.015178 2.622480 14 H 2.446822 3.675416 3.049139 2.876505 3.148141 15 H 2.689276 2.636615 3.077499 3.050197 2.520926 16 H 3.351577 2.752234 4.133539 2.427821 3.720846 11 12 13 14 15 11 H 0.000000 12 H 4.205849 0.000000 13 H 2.594589 3.696615 0.000000 14 H 2.604414 2.458463 1.803513 0.000000 15 H 3.741253 3.178122 4.281433 4.043487 0.000000 16 H 4.244206 2.605414 5.010974 4.085183 1.796925 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894703 -1.260864 0.224860 2 6 0 1.433595 -0.096912 -0.293959 3 6 0 1.100014 1.094974 0.289509 4 6 0 -1.105214 -1.123446 -0.223053 5 6 0 -1.431975 0.128149 0.289296 6 6 0 -0.896841 1.258859 -0.289997 7 1 0 1.185857 -2.176763 -0.256096 8 1 0 1.811705 -0.095846 -1.302355 9 1 0 -1.806351 0.193552 1.296755 10 1 0 -0.706801 1.264334 -1.346598 11 1 0 -1.091821 2.232945 0.117944 12 1 0 0.798478 -1.335357 1.294021 13 1 0 1.483091 2.013536 -0.113523 14 1 0 0.916519 1.119702 1.346858 15 1 0 -1.048067 -1.232758 -1.290589 16 1 0 -1.508300 -1.987905 0.273660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6850719 3.8752488 2.4461834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1579806800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990316 0.001685 -0.004090 0.138761 Ang= 15.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724579. 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(RHF) = -231.616897996 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005373696 -0.000155355 -0.015463653 2 6 0.007227752 -0.005266025 0.000633811 3 6 0.003239389 0.001805472 0.012815694 4 6 -0.008723424 0.000213563 -0.001423599 5 6 -0.000535347 0.001315751 0.009172838 6 6 0.005661418 0.000306933 0.001293746 7 1 0.000585535 0.002065971 -0.006299589 8 1 -0.000724004 0.001333074 -0.000279913 9 1 -0.000522689 -0.000788686 0.000091708 10 1 -0.001475184 -0.000149846 0.000580031 11 1 0.001604975 0.001892798 -0.001121948 12 1 0.001836226 -0.001044016 -0.002848916 13 1 0.001776026 -0.000477130 0.001065956 14 1 0.002150605 0.000039731 -0.000296162 15 1 -0.003968176 -0.000733509 0.002529972 16 1 -0.002759405 -0.000358727 -0.000449976 ------------------------------------------------------------------- Cartesian Forces: Max 0.015463653 RMS 0.004169621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020411097 RMS 0.004891258 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17865 0.00503 0.00933 0.02054 0.02136 Eigenvalues --- 0.02387 0.02528 0.02875 0.03002 0.03117 Eigenvalues --- 0.03652 0.03870 0.05012 0.06448 0.06898 Eigenvalues --- 0.08036 0.08930 0.09680 0.10560 0.11246 Eigenvalues --- 0.11752 0.12503 0.13743 0.15013 0.15371 Eigenvalues --- 0.15869 0.23471 0.27458 0.36030 0.36031 Eigenvalues --- 0.36045 0.36058 0.36059 0.36070 0.36082 Eigenvalues --- 0.36177 0.36366 0.36396 0.42619 0.43848 Eigenvalues --- 0.46612 0.498471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 A10 D42 D4 A25 1 0.25972 -0.23818 0.23462 0.23098 -0.21430 D17 D2 D3 D14 A16 1 0.19863 0.19285 0.18948 -0.18686 0.18409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03096 0.16649 0.01757 -0.17865 2 R2 -0.65483 -0.03480 -0.00113 0.00503 3 R3 0.00174 0.00385 -0.00239 0.00933 4 R4 0.00144 0.00875 -0.00006 0.02054 5 R5 -0.03323 -0.12267 0.00036 0.02136 6 R6 0.00000 0.00013 0.00000 0.02387 7 R7 0.65871 -0.03307 0.00109 0.02528 8 R8 -0.00170 -0.00161 0.00146 0.02875 9 R9 -0.00141 -0.00316 0.00046 0.03002 10 R10 -0.03075 0.15882 0.00110 0.03117 11 R11 -0.00141 0.00893 0.00273 0.03652 12 R12 -0.00171 0.00260 -0.00083 0.03870 13 R13 0.03318 -0.13342 -0.00052 0.05012 14 R14 0.00000 0.00049 0.00245 0.06448 15 R15 0.00145 -0.00451 0.00197 0.06898 16 R16 0.00174 -0.00232 -0.00135 0.08036 17 A1 0.07557 0.16159 0.00071 0.08930 18 A2 -0.00513 -0.10990 0.00124 0.09680 19 A3 -0.01795 -0.05849 -0.00103 0.10560 20 A4 -0.01758 -0.01520 -0.00073 0.11246 21 A5 0.01331 0.09439 -0.00024 0.11752 22 A6 -0.01601 -0.02802 -0.00029 0.12503 23 A7 0.00176 0.00609 -0.00063 0.13743 24 A8 0.00741 -0.01988 0.00028 0.15013 25 A9 -0.00901 0.00013 0.00072 0.15371 26 A10 -0.07497 -0.23818 -0.00355 0.15869 27 A11 0.00293 0.15699 0.01179 0.23471 28 A12 0.01231 0.00865 0.01914 0.27458 29 A13 0.02030 -0.00920 0.00040 0.36030 30 A14 -0.00799 -0.01504 -0.00046 0.36031 31 A15 0.01566 -0.01403 0.00077 0.36045 32 A16 -0.07531 0.18409 0.00020 0.36058 33 A17 -0.01281 0.10118 -0.00032 0.36059 34 A18 0.01797 -0.03409 0.00045 0.36070 35 A19 0.01973 -0.04885 0.00224 0.36082 36 A20 0.00172 -0.09428 -0.00141 0.36177 37 A21 0.01622 -0.03787 -0.00020 0.36366 38 A22 -0.00182 0.01179 -0.00160 0.36396 39 A23 -0.00711 -0.01756 0.00567 0.42619 40 A24 0.00930 -0.00122 0.01068 0.43848 41 A25 0.07615 -0.21430 0.02005 0.46612 42 A26 0.00747 -0.00059 0.02613 0.49847 43 A27 -0.02215 -0.03037 0.000001000.00000 44 A28 -0.01217 0.03106 0.000001000.00000 45 A29 -0.00113 0.12807 0.000001000.00000 46 A30 -0.01589 -0.01796 0.000001000.00000 47 D1 0.06506 0.15135 0.000001000.00000 48 D2 0.06646 0.19285 0.000001000.00000 49 D3 0.05413 0.18948 0.000001000.00000 50 D4 0.05552 0.23098 0.000001000.00000 51 D5 -0.00835 -0.10486 0.000001000.00000 52 D6 -0.00696 -0.06336 0.000001000.00000 53 D7 -0.00266 0.05448 0.000001000.00000 54 D8 0.03871 -0.04484 0.000001000.00000 55 D9 0.08687 0.03265 0.000001000.00000 56 D10 -0.08954 0.04158 0.000001000.00000 57 D11 -0.04817 -0.05774 0.000001000.00000 58 D12 -0.00001 0.01974 0.000001000.00000 59 D13 -0.03996 -0.08754 0.000001000.00000 60 D14 0.00141 -0.18686 0.000001000.00000 61 D15 0.04957 -0.10937 0.000001000.00000 62 D16 0.06276 0.09529 0.000001000.00000 63 D17 0.05583 0.19863 0.000001000.00000 64 D18 -0.01145 -0.10343 0.000001000.00000 65 D19 0.06478 0.04974 0.000001000.00000 66 D20 0.05786 0.15309 0.000001000.00000 67 D21 -0.00943 -0.14898 0.000001000.00000 68 D22 0.00374 0.12368 0.000001000.00000 69 D23 0.04073 -0.00876 0.000001000.00000 70 D24 0.08943 0.06150 0.000001000.00000 71 D25 -0.08753 0.10545 0.000001000.00000 72 D26 -0.05054 -0.02698 0.000001000.00000 73 D27 -0.00184 0.04327 0.000001000.00000 74 D28 -0.03881 0.03185 0.000001000.00000 75 D29 -0.00183 -0.10058 0.000001000.00000 76 D30 0.04687 -0.03032 0.000001000.00000 77 D31 -0.06173 0.10420 0.000001000.00000 78 D32 -0.06477 0.12599 0.000001000.00000 79 D33 0.01142 -0.16648 0.000001000.00000 80 D34 0.00837 -0.14470 0.000001000.00000 81 D35 -0.05235 0.12523 0.000001000.00000 82 D36 -0.05539 0.14702 0.000001000.00000 83 D37 -0.06426 0.13540 0.000001000.00000 84 D38 0.00980 -0.04278 0.000001000.00000 85 D39 -0.05854 0.25972 0.000001000.00000 86 D40 -0.06458 0.11030 0.000001000.00000 87 D41 0.00949 -0.06788 0.000001000.00000 88 D42 -0.05886 0.23462 0.000001000.00000 RFO step: Lambda0=1.712069306D-03 Lambda=-5.57666042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03394349 RMS(Int)= 0.00071084 Iteration 2 RMS(Cart)= 0.00059166 RMS(Int)= 0.00040538 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00040538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.02041 0.00000 0.01335 0.01303 2.62767 R2 5.92293 -0.00338 0.00000 0.02435 0.02465 5.94759 R3 2.03087 0.00196 0.00000 0.00345 0.00345 2.03432 R4 2.03347 -0.00115 0.00000 -0.00311 -0.00311 2.03036 R5 2.58575 0.01308 0.00000 0.04393 0.04377 2.62952 R6 2.03515 -0.00124 0.00000 -0.00290 -0.00290 2.03225 R7 5.98991 -0.00703 0.00000 -0.05213 -0.05200 5.93791 R8 2.02909 0.00165 0.00000 0.00447 0.00447 2.03357 R9 2.02850 0.00007 0.00000 0.00150 0.00150 2.03000 R10 2.62921 0.01048 0.00000 -0.00204 -0.00221 2.62700 R11 2.03077 0.00028 0.00000 -0.00033 -0.00033 2.03044 R12 2.03222 0.00093 0.00000 0.00223 0.00223 2.03445 R13 2.60512 -0.00085 0.00000 0.02245 0.02213 2.62725 R14 2.03478 -0.00087 0.00000 -0.00194 -0.00194 2.03284 R15 2.02875 0.00017 0.00000 0.00109 0.00109 2.02985 R16 2.02939 0.00113 0.00000 0.00405 0.00405 2.03344 A1 1.02948 -0.00315 0.00000 -0.02433 -0.02427 1.00521 A2 2.03043 0.00292 0.00000 0.03969 0.03937 2.06980 A3 2.05515 0.00118 0.00000 0.00595 0.00496 2.06011 A4 2.44414 -0.00053 0.00000 0.01299 0.01297 2.45711 A5 1.73935 0.00091 0.00000 -0.02422 -0.02403 1.71531 A6 1.99313 -0.00138 0.00000 -0.00808 -0.00884 1.98429 A7 2.06909 0.00786 0.00000 0.02934 0.02911 2.09820 A8 2.08137 -0.00543 0.00000 -0.01755 -0.01745 2.06392 A9 2.07601 -0.00245 0.00000 -0.01324 -0.01311 2.06290 A10 1.03680 -0.01649 0.00000 -0.01509 -0.01507 1.02173 A11 2.09224 0.01054 0.00000 -0.00201 -0.00184 2.09040 A12 2.07346 -0.00203 0.00000 -0.00675 -0.00669 2.06676 A13 2.47549 0.00516 0.00000 0.01398 0.01382 2.48931 A14 1.62730 0.00185 0.00000 0.02202 0.02168 1.64899 A15 1.99435 -0.00392 0.00000 -0.00875 -0.00939 1.98496 A16 1.01720 -0.00115 0.00000 -0.01016 -0.01024 1.00696 A17 1.76688 -0.00070 0.00000 -0.02629 -0.02631 1.74057 A18 2.41686 -0.00055 0.00000 0.01544 0.01566 2.43252 A19 2.05987 0.00169 0.00000 0.00746 0.00693 2.06680 A20 2.05443 0.00021 0.00000 0.01327 0.01336 2.06779 A21 1.97904 0.00035 0.00000 0.00072 0.00048 1.97952 A22 2.08510 0.00386 0.00000 0.01990 0.01931 2.10441 A23 2.07242 -0.00348 0.00000 -0.01001 -0.00962 2.06279 A24 2.06953 -0.00084 0.00000 -0.00938 -0.00921 2.06032 A25 1.03964 -0.01475 0.00000 -0.01873 -0.01840 1.02125 A26 1.63543 0.00021 0.00000 0.03138 0.03061 1.66604 A27 2.45054 0.00704 0.00000 0.02372 0.02241 2.47296 A28 2.07884 -0.00194 0.00000 -0.00763 -0.00791 2.07093 A29 2.11048 0.00810 0.00000 -0.02366 -0.02300 2.08748 A30 1.98381 -0.00283 0.00000 0.00173 -0.00044 1.98337 D1 0.80219 0.00061 0.00000 -0.03417 -0.03424 0.76795 D2 -1.98055 0.00120 0.00000 -0.02707 -0.02704 -2.00759 D3 -3.13436 -0.00137 0.00000 -0.03562 -0.03589 3.11293 D4 0.36609 -0.00079 0.00000 -0.02853 -0.02869 0.33740 D5 -0.67330 0.00204 0.00000 0.01560 0.01573 -0.65757 D6 2.82715 0.00262 0.00000 0.02269 0.02293 2.85007 D7 -3.08474 0.00206 0.00000 -0.02120 -0.02119 -3.10594 D8 1.07215 0.00026 0.00000 0.00295 0.00330 1.07545 D9 -1.28719 -0.00355 0.00000 -0.08749 -0.08806 -1.37525 D10 1.53910 0.00063 0.00000 -0.05176 -0.05161 1.48749 D11 -0.58719 -0.00117 0.00000 -0.02761 -0.02712 -0.61431 D12 -2.94653 -0.00498 0.00000 -0.11805 -0.11848 -3.06501 D13 -1.04851 0.00326 0.00000 0.00270 0.00289 -1.04562 D14 3.10839 0.00146 0.00000 0.02685 0.02738 3.13577 D15 0.74904 -0.00234 0.00000 -0.06359 -0.06398 0.68506 D16 -0.74491 0.00561 0.00000 0.00670 0.00695 -0.73797 D17 -3.11049 0.00584 0.00000 -0.00707 -0.00687 -3.11735 D18 0.57299 -0.00222 0.00000 0.03101 0.03091 0.60391 D19 2.03894 0.00440 0.00000 -0.00131 -0.00116 2.03778 D20 -0.32663 0.00462 0.00000 -0.01508 -0.01497 -0.34161 D21 -2.92634 -0.00343 0.00000 0.02300 0.02281 -2.90353 D22 -3.06867 0.00005 0.00000 -0.02509 -0.02499 -3.09365 D23 -1.04192 0.00255 0.00000 0.00007 0.00031 -1.04160 D24 1.51679 0.00068 0.00000 -0.02793 -0.02774 1.48905 D25 -1.31265 -0.00386 0.00000 -0.05136 -0.05158 -1.36423 D26 0.71410 -0.00136 0.00000 -0.02620 -0.02628 0.68782 D27 -3.01038 -0.00323 0.00000 -0.05420 -0.05433 -3.06471 D28 1.08851 -0.00124 0.00000 -0.00698 -0.00689 1.08162 D29 3.11526 0.00126 0.00000 0.01818 0.01841 3.13367 D30 -0.60922 -0.00061 0.00000 -0.00981 -0.00964 -0.61886 D31 0.79708 -0.00038 0.00000 -0.03184 -0.03235 0.76473 D32 -1.98604 0.00122 0.00000 -0.03145 -0.03184 -2.01788 D33 -0.70418 0.00231 0.00000 0.01334 0.01323 -0.69095 D34 2.79588 0.00390 0.00000 0.01373 0.01374 2.80962 D35 3.10144 -0.00128 0.00000 -0.01982 -0.02008 3.08136 D36 0.31832 0.00032 0.00000 -0.01944 -0.01957 0.29875 D37 -0.75292 0.00777 0.00000 0.02016 0.02008 -0.73284 D38 0.57411 -0.00111 0.00000 0.05519 0.05470 0.62880 D39 -3.08505 0.00529 0.00000 -0.00875 -0.00852 -3.09357 D40 2.03079 0.00564 0.00000 0.01964 0.01947 2.05027 D41 -2.92536 -0.00325 0.00000 0.05467 0.05409 -2.87127 D42 -0.30133 0.00316 0.00000 -0.00928 -0.00913 -0.31046 Item Value Threshold Converged? Maximum Force 0.020411 0.000450 NO RMS Force 0.004891 0.000300 NO Maximum Displacement 0.105631 0.001800 NO RMS Displacement 0.033994 0.001200 NO Predicted change in Energy=-2.098631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508139 0.051583 -0.454936 2 6 0 -1.123743 -0.511935 0.756749 3 6 0 -0.176332 0.122030 1.554702 4 6 0 0.172607 -0.076210 -1.561769 5 6 0 1.134052 0.503426 -0.741919 6 6 0 1.500950 -0.101747 0.454755 7 1 0 -2.223174 -0.474463 -1.063938 8 1 0 -1.290566 -1.563996 0.904603 9 1 0 1.337949 1.552885 -0.861356 10 1 0 1.539797 -1.174284 0.498891 11 1 0 2.214106 0.382695 1.098657 12 1 0 -1.599375 1.120792 -0.508260 13 1 0 0.132397 -0.331660 2.480380 14 1 0 -0.159455 1.195974 1.572880 15 1 0 0.175200 -1.144521 -1.676567 16 1 0 -0.126704 0.449125 -2.452538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390501 0.000000 3 C 2.411912 1.391484 0.000000 4 C 2.016511 2.691823 3.142205 0.000000 5 C 2.695867 2.893891 2.671524 1.390147 0.000000 6 C 3.147327 2.673663 2.018226 2.414854 1.390280 7 H 1.076514 2.127217 3.376780 2.479155 3.511543 8 H 2.122683 1.075418 2.122929 3.230693 3.586648 9 H 3.243347 3.597454 3.190255 2.121921 1.075733 10 H 3.420885 2.756745 2.395885 2.705789 2.125782 11 H 4.047023 3.472535 2.447471 3.384698 2.137479 12 H 1.074419 2.119498 2.697849 2.383823 2.812003 13 H 3.384423 2.140395 1.076117 4.050413 3.476190 14 H 2.690840 2.124352 1.074230 3.399227 2.740635 15 H 2.399307 2.829919 3.488384 1.074464 2.123368 16 H 2.461060 3.495318 4.020874 1.076583 2.125716 6 7 8 9 10 6 C 0.000000 7 H 4.039115 0.000000 8 H 3.183253 2.435569 0.000000 9 H 2.120501 4.102776 4.443270 0.000000 10 H 1.074148 4.134263 2.885729 3.054254 0.000000 11 H 1.076051 5.010089 4.013725 2.445127 1.799610 12 H 3.469008 1.800762 3.049530 2.989858 4.016980 13 H 2.455393 4.258086 2.454903 4.021450 2.572371 14 H 2.385630 3.741938 3.056704 2.880123 3.107899 15 H 2.718000 2.564466 2.997810 3.048369 2.568195 16 H 3.377139 2.678882 4.083825 2.428035 3.758139 11 12 13 14 15 11 H 0.000000 12 H 4.203523 0.000000 13 H 2.598648 3.747082 0.000000 14 H 2.553449 2.531831 1.800666 0.000000 15 H 3.767147 3.105752 4.235892 4.018558 0.000000 16 H 4.253797 2.529844 5.001044 4.094245 1.798050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011692 -1.186380 0.231889 2 6 0 1.420046 0.041774 -0.276421 3 6 0 0.940575 1.224021 0.279121 4 6 0 -0.950321 -1.233076 -0.231407 5 6 0 -1.420925 -0.025092 0.270405 6 6 0 -0.998835 1.180846 -0.277711 7 1 0 1.377997 -2.084622 -0.234869 8 1 0 1.813322 0.073331 -1.276852 9 1 0 -1.829836 -0.012901 1.265314 10 1 0 -0.828215 1.233550 -1.336911 11 1 0 -1.338306 2.107464 0.151268 12 1 0 0.880565 -1.274692 1.294613 13 1 0 1.243848 2.170161 -0.134245 14 1 0 0.755832 1.253710 1.336930 15 1 0 -0.833402 -1.334292 -1.294684 16 1 0 -1.255190 -2.144275 0.254188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948463 4.0178677 2.4637992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5790889678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998591 -0.000581 0.004498 -0.052872 Ang= -6.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724595. 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(RHF) = -231.618927855 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547950 0.002605060 0.000965768 2 6 0.004600564 -0.000330597 0.001277012 3 6 -0.002260052 0.000054175 -0.001444819 4 6 0.000292851 -0.002593006 -0.002302373 5 6 -0.000233657 0.001875575 0.003594123 6 6 0.000363891 -0.000838285 -0.001741452 7 1 0.001557565 -0.000024454 -0.001249910 8 1 -0.000364404 -0.000252234 0.000471925 9 1 -0.000679447 0.000434043 0.000523284 10 1 -0.000345290 -0.000191053 0.000494688 11 1 0.000393955 0.000608588 -0.001098318 12 1 0.000053170 0.000201187 -0.000997918 13 1 -0.000449173 -0.000907226 -0.000620461 14 1 -0.000258448 0.000017356 0.000803096 15 1 -0.001838808 -0.000447738 0.001144622 16 1 -0.000284769 -0.000211393 0.000180734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004600564 RMS 0.001340604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293147 RMS 0.000920195 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16386 0.00127 0.01376 0.02061 0.02138 Eigenvalues --- 0.02292 0.02672 0.02786 0.02977 0.03113 Eigenvalues --- 0.03574 0.03757 0.04743 0.06475 0.06884 Eigenvalues --- 0.08329 0.08826 0.09585 0.11288 0.11423 Eigenvalues --- 0.11927 0.12577 0.13960 0.15042 0.15418 Eigenvalues --- 0.15946 0.23511 0.27226 0.36031 0.36032 Eigenvalues --- 0.36047 0.36059 0.36059 0.36069 0.36089 Eigenvalues --- 0.36182 0.36366 0.36412 0.42661 0.43839 Eigenvalues --- 0.46763 0.486831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D4 A10 D42 A25 1 0.25745 0.24140 -0.23969 0.23776 -0.22045 D3 D17 D2 A16 D14 1 0.19931 0.19674 0.19015 0.18621 -0.18548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03183 0.16017 0.00316 -0.16386 2 R2 -0.65918 -0.03980 -0.00179 0.00127 3 R3 0.00172 0.00221 0.00017 0.01376 4 R4 0.00143 0.00982 0.00014 0.02061 5 R5 -0.03324 -0.12888 -0.00001 0.02138 6 R6 0.00000 0.00124 -0.00015 0.02292 7 R7 0.65858 -0.04654 0.00037 0.02672 8 R8 -0.00173 -0.00277 0.00012 0.02786 9 R9 -0.00143 -0.00277 -0.00018 0.02977 10 R10 -0.03149 0.15635 0.00023 0.03113 11 R11 -0.00143 0.00920 -0.00032 0.03574 12 R12 -0.00173 0.00223 0.00012 0.03757 13 R13 0.03292 -0.13211 0.00056 0.04743 14 R14 0.00000 0.00143 0.00090 0.06475 15 R15 0.00143 -0.00421 -0.00049 0.06884 16 R16 0.00172 -0.00234 0.00013 0.08329 17 A1 0.07319 0.16379 0.00056 0.08826 18 A2 -0.00321 -0.10406 -0.00130 0.09585 19 A3 -0.01606 -0.05231 0.00154 0.11288 20 A4 -0.01607 -0.00743 -0.00031 0.11423 21 A5 0.01027 0.08546 -0.00004 0.11927 22 A6 -0.01589 -0.02392 -0.00082 0.12577 23 A7 0.00081 0.00086 0.00219 0.13960 24 A8 0.00850 -0.01517 -0.00034 0.15042 25 A9 -0.00945 0.00039 0.00058 0.15418 26 A10 -0.07301 -0.23969 -0.00020 0.15946 27 A11 0.00416 0.15286 -0.00429 0.23511 28 A12 0.01274 0.01460 0.00051 0.27226 29 A13 0.01753 -0.01748 0.00003 0.36031 30 A14 -0.00824 -0.00317 -0.00016 0.36032 31 A15 0.01568 -0.00897 -0.00004 0.36047 32 A16 -0.07413 0.18621 -0.00001 0.36059 33 A17 -0.01005 0.09558 -0.00004 0.36059 34 A18 0.01633 -0.02683 -0.00001 0.36069 35 A19 0.01757 -0.04657 -0.00018 0.36089 36 A20 0.00166 -0.09230 0.00052 0.36182 37 A21 0.01595 -0.03702 -0.00006 0.36366 38 A22 -0.00073 0.00938 0.00063 0.36412 39 A23 -0.00848 -0.01374 0.00056 0.42661 40 A24 0.00927 -0.00106 -0.00054 0.43839 41 A25 0.07361 -0.22045 -0.00126 0.46763 42 A26 0.00787 0.01778 0.00524 0.48683 43 A27 -0.01726 -0.04184 0.000001000.00000 44 A28 -0.01398 0.04014 0.000001000.00000 45 A29 -0.00298 0.12390 0.000001000.00000 46 A30 -0.01572 -0.00918 0.000001000.00000 47 D1 0.06057 0.14805 0.000001000.00000 48 D2 0.06296 0.19015 0.000001000.00000 49 D3 0.05291 0.19931 0.000001000.00000 50 D4 0.05529 0.24140 0.000001000.00000 51 D5 -0.01095 -0.10763 0.000001000.00000 52 D6 -0.00856 -0.06554 0.000001000.00000 53 D7 -0.00134 0.05171 0.000001000.00000 54 D8 0.03889 -0.03964 0.000001000.00000 55 D9 0.08799 0.01468 0.000001000.00000 56 D10 -0.08871 0.03073 0.000001000.00000 57 D11 -0.04848 -0.06062 0.000001000.00000 58 D12 0.00063 -0.00630 0.000001000.00000 59 D13 -0.03984 -0.09413 0.000001000.00000 60 D14 0.00040 -0.18548 0.000001000.00000 61 D15 0.04950 -0.13116 0.000001000.00000 62 D16 0.06128 0.08719 0.000001000.00000 63 D17 0.05534 0.19674 0.000001000.00000 64 D18 -0.01055 -0.09550 0.000001000.00000 65 D19 0.06259 0.04192 0.000001000.00000 66 D20 0.05665 0.15147 0.000001000.00000 67 D21 -0.00924 -0.14077 0.000001000.00000 68 D22 0.00219 0.11845 0.000001000.00000 69 D23 0.03953 -0.02211 0.000001000.00000 70 D24 0.08847 0.05057 0.000001000.00000 71 D25 -0.08761 0.09080 0.000001000.00000 72 D26 -0.05027 -0.04977 0.000001000.00000 73 D27 -0.00133 0.02291 0.000001000.00000 74 D28 -0.03857 0.03329 0.000001000.00000 75 D29 -0.00123 -0.10728 0.000001000.00000 76 D30 0.04771 -0.03460 0.000001000.00000 77 D31 -0.06045 0.10338 0.000001000.00000 78 D32 -0.06254 0.12054 0.000001000.00000 79 D33 0.01105 -0.17181 0.000001000.00000 80 D34 0.00896 -0.15464 0.000001000.00000 81 D35 -0.05300 0.13330 0.000001000.00000 82 D36 -0.05509 0.15047 0.000001000.00000 83 D37 -0.06046 0.12929 0.000001000.00000 84 D38 0.01132 -0.02812 0.000001000.00000 85 D39 -0.05475 0.25745 0.000001000.00000 86 D40 -0.06193 0.10960 0.000001000.00000 87 D41 0.00985 -0.04781 0.000001000.00000 88 D42 -0.05622 0.23776 0.000001000.00000 RFO step: Lambda0=6.092047410D-05 Lambda=-1.44575061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07584441 RMS(Int)= 0.01203162 Iteration 2 RMS(Cart)= 0.01136398 RMS(Int)= 0.00114250 Iteration 3 RMS(Cart)= 0.00016759 RMS(Int)= 0.00113008 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00113008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62767 0.00247 0.00000 -0.00450 -0.00319 2.62448 R2 5.94759 -0.00181 0.00000 -0.05461 -0.05491 5.89268 R3 2.03432 -0.00032 0.00000 -0.00403 -0.00403 2.03028 R4 2.03036 0.00025 0.00000 0.00272 0.00272 2.03308 R5 2.62952 -0.00307 0.00000 -0.00486 -0.00411 2.62541 R6 2.03225 0.00037 0.00000 0.00312 0.00312 2.03537 R7 5.93791 -0.00118 0.00000 -0.03308 -0.03463 5.90328 R8 2.03357 -0.00028 0.00000 -0.00165 -0.00165 2.03192 R9 2.03000 0.00003 0.00000 0.00124 0.00124 2.03124 R10 2.62700 0.00329 0.00000 0.00155 0.00227 2.62926 R11 2.03044 0.00032 0.00000 0.00194 0.00194 2.03238 R12 2.03445 -0.00017 0.00000 -0.00044 -0.00044 2.03401 R13 2.62725 -0.00126 0.00000 0.00899 0.01036 2.63760 R14 2.03284 0.00024 0.00000 0.00249 0.00249 2.03533 R15 2.02985 0.00020 0.00000 0.00155 0.00155 2.03140 R16 2.03344 -0.00012 0.00000 0.00235 0.00235 2.03579 A1 1.00521 0.00042 0.00000 -0.00604 -0.00436 1.00085 A2 2.06980 -0.00067 0.00000 0.02181 0.02039 2.09018 A3 2.06011 0.00110 0.00000 -0.00239 -0.00273 2.05738 A4 2.45711 -0.00146 0.00000 0.03882 0.03854 2.49565 A5 1.71531 0.00077 0.00000 -0.03835 -0.03870 1.67661 A6 1.98429 0.00011 0.00000 -0.00810 -0.00741 1.97688 A7 2.09820 0.00012 0.00000 -0.02723 -0.02529 2.07291 A8 2.06392 0.00000 0.00000 0.01743 0.01648 2.08040 A9 2.06290 -0.00002 0.00000 0.00438 0.00336 2.06626 A10 1.02173 -0.00237 0.00000 -0.03335 -0.03626 0.98547 A11 2.09040 0.00119 0.00000 -0.03406 -0.03595 2.05445 A12 2.06676 -0.00001 0.00000 -0.00366 -0.00348 2.06328 A13 2.48931 -0.00009 0.00000 -0.04646 -0.04822 2.44109 A14 1.64899 0.00120 0.00000 0.10197 0.10198 1.75097 A15 1.98496 -0.00059 0.00000 0.00150 0.00032 1.98528 A16 1.00696 0.00051 0.00000 -0.00116 0.00010 1.00706 A17 1.74057 -0.00031 0.00000 -0.05739 -0.05659 1.68398 A18 2.43252 -0.00053 0.00000 0.05228 0.05227 2.48479 A19 2.06680 0.00078 0.00000 0.03146 0.03052 2.09732 A20 2.06779 -0.00064 0.00000 -0.00509 -0.00513 2.06267 A21 1.97952 0.00037 0.00000 -0.00423 -0.00417 1.97536 A22 2.10441 -0.00004 0.00000 0.01666 0.01823 2.12264 A23 2.06279 -0.00005 0.00000 -0.00203 -0.00254 2.06025 A24 2.06032 0.00020 0.00000 -0.01171 -0.01254 2.04777 A25 1.02125 -0.00229 0.00000 -0.02559 -0.02627 0.99498 A26 1.66604 0.00059 0.00000 0.10263 0.10212 1.76816 A27 2.47296 0.00040 0.00000 -0.04913 -0.05330 2.41966 A28 2.07093 -0.00017 0.00000 0.03667 0.03625 2.10719 A29 2.08748 0.00124 0.00000 -0.06902 -0.07292 2.01456 A30 1.98337 -0.00047 0.00000 0.00364 0.00428 1.98766 D1 0.76795 0.00109 0.00000 -0.00444 -0.00463 0.76332 D2 -2.00759 0.00078 0.00000 0.01084 0.01062 -1.99696 D3 3.11293 -0.00035 0.00000 0.03327 0.03383 -3.13643 D4 0.33740 -0.00066 0.00000 0.04856 0.04908 0.38647 D5 -0.65757 0.00059 0.00000 0.04912 0.04852 -0.60906 D6 2.85007 0.00028 0.00000 0.06441 0.06377 2.91384 D7 -3.10594 -0.00031 0.00000 -0.13827 -0.13898 3.03827 D8 1.07545 -0.00029 0.00000 -0.12146 -0.12183 0.95363 D9 -1.37525 -0.00111 0.00000 -0.26309 -0.26158 -1.63683 D10 1.48749 -0.00041 0.00000 -0.14827 -0.14956 1.33793 D11 -0.61431 -0.00039 0.00000 -0.13146 -0.13240 -0.74671 D12 -3.06501 -0.00121 0.00000 -0.27309 -0.27216 2.94602 D13 -1.04562 0.00044 0.00000 -0.11548 -0.11589 -1.16151 D14 3.13577 0.00046 0.00000 -0.09866 -0.09874 3.03703 D15 0.68506 -0.00036 0.00000 -0.24029 -0.23849 0.44658 D16 -0.73797 -0.00017 0.00000 -0.06477 -0.06393 -0.80190 D17 -3.11735 0.00072 0.00000 -0.01313 -0.01392 -3.13127 D18 0.60391 -0.00018 0.00000 0.05384 0.05309 0.65700 D19 2.03778 0.00015 0.00000 -0.07736 -0.07629 1.96149 D20 -0.34161 0.00104 0.00000 -0.02571 -0.02627 -0.36788 D21 -2.90353 0.00013 0.00000 0.04125 0.04073 -2.86280 D22 -3.09365 -0.00038 0.00000 -0.04636 -0.04633 -3.13999 D23 -1.04160 0.00067 0.00000 0.02706 0.02689 -1.01472 D24 1.48905 -0.00016 0.00000 -0.01151 -0.01192 1.47713 D25 -1.36423 -0.00123 0.00000 -0.12608 -0.12552 -1.48974 D26 0.68782 -0.00018 0.00000 -0.05266 -0.05230 0.63553 D27 -3.06471 -0.00101 0.00000 -0.09123 -0.09111 3.12737 D28 1.08162 -0.00022 0.00000 0.01679 0.01745 1.09907 D29 3.13367 0.00083 0.00000 0.09021 0.09067 -3.05884 D30 -0.61886 0.00000 0.00000 0.05164 0.05186 -0.56700 D31 0.76473 0.00089 0.00000 -0.03934 -0.03897 0.72576 D32 -2.01788 0.00049 0.00000 -0.04589 -0.04626 -2.06414 D33 -0.69095 0.00153 0.00000 0.05997 0.06046 -0.63049 D34 2.80962 0.00113 0.00000 0.05342 0.05317 2.86279 D35 3.08136 0.00057 0.00000 0.02470 0.02510 3.10646 D36 0.29875 0.00017 0.00000 0.01815 0.01782 0.31656 D37 -0.73284 -0.00022 0.00000 -0.03415 -0.03400 -0.76684 D38 0.62880 -0.00087 0.00000 0.06059 0.06090 0.68971 D39 -3.09357 0.00011 0.00000 0.00856 0.00522 -3.08835 D40 2.05027 0.00013 0.00000 -0.02568 -0.02482 2.02545 D41 -2.87127 -0.00052 0.00000 0.06906 0.07008 -2.80119 D42 -0.31046 0.00046 0.00000 0.01703 0.01440 -0.29606 Item Value Threshold Converged? Maximum Force 0.003293 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.265073 0.001800 NO RMS Displacement 0.080876 0.001200 NO Predicted change in Energy=-1.082972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484138 0.120804 -0.450024 2 6 0 -1.103182 -0.525107 0.718940 3 6 0 -0.167693 0.084747 1.545450 4 6 0 0.152431 -0.137387 -1.554033 5 6 0 1.107064 0.477742 -0.750205 6 6 0 1.486769 -0.063026 0.479242 7 1 0 -2.209953 -0.334193 -1.098455 8 1 0 -1.240076 -1.590425 0.799162 9 1 0 1.310531 1.522504 -0.914868 10 1 0 1.604696 -1.124717 0.599504 11 1 0 2.195408 0.521122 1.042419 12 1 0 -1.541490 1.195035 -0.435464 13 1 0 0.122188 -0.434738 2.441138 14 1 0 -0.209307 1.152838 1.658741 15 1 0 0.099063 -1.210340 -1.605077 16 1 0 -0.122739 0.344836 -2.476136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388814 0.000000 3 C 2.390867 1.389310 0.000000 4 C 1.990944 2.625509 3.123879 0.000000 5 C 2.632839 2.837125 2.655087 1.391347 0.000000 6 C 3.118272 2.641746 1.973799 2.433145 1.395760 7 H 1.074380 2.136425 3.366983 2.413948 3.432654 8 H 2.132683 1.077069 2.124418 3.096437 3.490977 9 H 3.160858 3.562029 3.210212 2.122491 1.077052 10 H 3.491952 2.776040 2.344991 2.778779 2.153422 11 H 3.990827 3.475619 2.455140 3.368820 2.097588 12 H 1.075860 2.117463 2.654068 2.428151 2.761957 13 H 3.353764 2.115577 1.075245 4.006336 3.462265 14 H 2.671550 2.120787 1.074888 3.481013 2.826944 15 H 2.369097 2.704809 3.416757 1.075491 2.143943 16 H 2.451271 3.453488 4.030239 1.076351 2.123420 6 7 8 9 10 6 C 0.000000 7 H 4.028450 0.000000 8 H 3.141811 2.473809 0.000000 9 H 2.118610 3.984324 4.374222 0.000000 10 H 1.074969 4.249652 2.889545 3.063925 0.000000 11 H 1.077296 4.972133 4.039846 2.369967 1.803858 12 H 3.404373 1.795812 3.061689 2.910513 4.043624 13 H 2.418531 4.240013 2.426409 4.062725 2.462828 14 H 2.397127 3.716985 3.053989 3.011649 3.098362 15 H 2.754349 2.521083 2.778151 3.067976 2.671036 16 H 3.389856 2.591437 3.965004 2.424608 3.821410 11 12 13 14 15 11 H 0.000000 12 H 4.074641 0.000000 13 H 2.677373 3.701192 0.000000 14 H 2.561557 2.482375 1.800675 0.000000 15 H 3.794977 3.137713 4.119945 4.041313 0.000000 16 H 4.217239 2.626792 4.984708 4.213973 1.796250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879790 -1.247752 0.293455 2 6 0 1.379801 -0.096918 -0.301838 3 6 0 1.038398 1.137186 0.237247 4 6 0 -1.024691 -1.151043 -0.278783 5 6 0 -1.395519 0.076542 0.261000 6 6 0 -0.875312 1.276925 -0.225427 7 1 0 1.137494 -2.210639 -0.107455 8 1 0 1.705809 -0.135111 -1.327674 9 1 0 -1.820943 0.086896 1.250419 10 1 0 -0.726580 1.423951 -1.279856 11 1 0 -1.190961 2.163797 0.298397 12 1 0 0.761704 -1.250411 1.362812 13 1 0 1.427038 2.017309 -0.242853 14 1 0 0.967734 1.222755 1.306391 15 1 0 -0.841408 -1.244057 -1.334452 16 1 0 -1.434685 -2.044130 0.160346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855558 4.1454288 2.5183257 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8629241939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999058 0.000080 -0.001809 0.043349 Ang= 4.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724677. 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(RHF) = -231.617542397 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006011037 -0.003912629 0.002502767 2 6 -0.005155265 0.001705159 -0.001332366 3 6 0.000290889 -0.001938793 0.005252226 4 6 0.004777692 0.004441081 -0.000333880 5 6 0.002001507 -0.003902324 -0.003510390 6 6 0.001225226 0.005348586 -0.002593534 7 1 -0.000781987 -0.001741908 -0.000428642 8 1 -0.001606631 0.001503547 -0.000278341 9 1 -0.001045402 -0.000974786 -0.000363301 10 1 0.000066002 0.000600863 -0.002810722 11 1 -0.000516291 -0.002877258 0.004011563 12 1 0.002484443 -0.000712564 -0.002115344 13 1 0.001946229 0.000856774 0.001326724 14 1 0.001821356 0.000081750 -0.000737215 15 1 0.001505919 0.001127316 0.001349688 16 1 -0.001002648 0.000395184 0.000060768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011037 RMS 0.002512901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007362770 RMS 0.001762763 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15612 0.00722 0.01044 0.02053 0.02103 Eigenvalues --- 0.02171 0.02557 0.02765 0.03091 0.03165 Eigenvalues --- 0.03555 0.03680 0.04260 0.06418 0.07252 Eigenvalues --- 0.08618 0.09143 0.09772 0.11369 0.11658 Eigenvalues --- 0.11925 0.12532 0.14104 0.14942 0.15481 Eigenvalues --- 0.15777 0.21375 0.27414 0.36031 0.36033 Eigenvalues --- 0.36047 0.36058 0.36059 0.36069 0.36090 Eigenvalues --- 0.36184 0.36366 0.36422 0.42589 0.43478 Eigenvalues --- 0.46517 0.488331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D39 A10 D42 A25 1 0.25506 0.24710 -0.23945 0.23109 -0.22290 D3 D2 D17 A16 D33 1 0.21698 0.19987 0.19503 0.18434 -0.17384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03535 0.15463 -0.00576 -0.15612 2 R2 -0.65895 -0.02514 0.00188 0.00722 3 R3 0.00173 0.00158 0.00421 0.01044 4 R4 0.00143 0.00995 0.00055 0.02053 5 R5 -0.03320 -0.12587 0.00086 0.02103 6 R6 0.00000 0.00155 0.00074 0.02171 7 R7 0.65934 -0.05545 0.00147 0.02557 8 R8 -0.00172 -0.00321 -0.00168 0.02765 9 R9 -0.00143 -0.00279 -0.00143 0.03091 10 R10 -0.03220 0.15649 -0.00274 0.03165 11 R11 -0.00143 0.00959 0.00050 0.03555 12 R12 -0.00172 0.00213 -0.00109 0.03680 13 R13 0.03052 -0.12707 0.00071 0.04260 14 R14 0.00000 0.00175 -0.00093 0.06418 15 R15 0.00143 -0.00376 0.00266 0.07252 16 R16 0.00173 -0.00245 -0.00152 0.08618 17 A1 0.07313 0.15931 0.00043 0.09143 18 A2 -0.00649 -0.10686 0.00213 0.09772 19 A3 -0.01262 -0.04891 0.00483 0.11369 20 A4 -0.01851 -0.00379 0.00039 0.11658 21 A5 0.01111 0.08736 0.00097 0.11925 22 A6 -0.01526 -0.02310 -0.00089 0.12532 23 A7 -0.00122 0.00462 -0.00647 0.14104 24 A8 0.00946 -0.01577 0.00010 0.14942 25 A9 -0.00815 -0.00198 -0.00101 0.15481 26 A10 -0.07292 -0.23945 -0.00219 0.15777 27 A11 0.00448 0.14317 0.00016 0.21375 28 A12 0.01560 0.03277 -0.00122 0.27414 29 A13 0.01684 -0.01504 -0.00015 0.36031 30 A14 -0.01301 -0.01098 0.00062 0.36033 31 A15 0.01564 0.00372 -0.00002 0.36047 32 A16 -0.07083 0.18434 -0.00010 0.36058 33 A17 -0.00686 0.08521 0.00019 0.36059 34 A18 0.01430 -0.02151 0.00051 0.36069 35 A19 0.01474 -0.03899 0.00114 0.36090 36 A20 0.00297 -0.08759 -0.00159 0.36184 37 A21 0.01523 -0.03687 0.00013 0.36366 38 A22 0.00126 0.00780 -0.00235 0.36422 39 A23 -0.00946 -0.00879 -0.00326 0.42589 40 A24 0.00820 -0.00342 -0.00400 0.43478 41 A25 0.07068 -0.22290 0.00400 0.46517 42 A26 0.00921 0.02156 -0.00767 0.48833 43 A27 -0.01287 -0.05445 0.000001000.00000 44 A28 -0.01799 0.05098 0.000001000.00000 45 A29 -0.00081 0.12592 0.000001000.00000 46 A30 -0.01570 -0.00032 0.000001000.00000 47 D1 0.06441 0.16178 0.000001000.00000 48 D2 0.06593 0.19987 0.000001000.00000 49 D3 0.05568 0.21698 0.000001000.00000 50 D4 0.05721 0.25506 0.000001000.00000 51 D5 -0.00921 -0.10094 0.000001000.00000 52 D6 -0.00769 -0.06286 0.000001000.00000 53 D7 0.00170 0.06223 0.000001000.00000 54 D8 0.03879 -0.01580 0.000001000.00000 55 D9 0.08682 0.05268 0.000001000.00000 56 D10 -0.08758 0.04521 0.000001000.00000 57 D11 -0.05049 -0.03282 0.000001000.00000 58 D12 -0.00246 0.03566 0.000001000.00000 59 D13 -0.03855 -0.09409 0.000001000.00000 60 D14 -0.00147 -0.17212 0.000001000.00000 61 D15 0.04656 -0.10364 0.000001000.00000 62 D16 0.06418 0.09458 0.000001000.00000 63 D17 0.05274 0.19503 0.000001000.00000 64 D18 -0.00952 -0.09119 0.000001000.00000 65 D19 0.06652 0.05376 0.000001000.00000 66 D20 0.05508 0.15421 0.000001000.00000 67 D21 -0.00718 -0.13200 0.000001000.00000 68 D22 -0.00383 0.12021 0.000001000.00000 69 D23 0.03690 -0.03188 0.000001000.00000 70 D24 0.08639 0.03045 0.000001000.00000 71 D25 -0.08894 0.09318 0.000001000.00000 72 D26 -0.04822 -0.05891 0.000001000.00000 73 D27 0.00128 0.00342 0.000001000.00000 74 D28 -0.04097 0.04122 0.000001000.00000 75 D29 -0.00025 -0.11088 0.000001000.00000 76 D30 0.04925 -0.04855 0.000001000.00000 77 D31 -0.06061 0.10996 0.000001000.00000 78 D32 -0.06217 0.12502 0.000001000.00000 79 D33 0.01224 -0.17384 0.000001000.00000 80 D34 0.01067 -0.15878 0.000001000.00000 81 D35 -0.05268 0.13625 0.000001000.00000 82 D36 -0.05424 0.15131 0.000001000.00000 83 D37 -0.06162 0.11627 0.000001000.00000 84 D38 0.01154 -0.04100 0.000001000.00000 85 D39 -0.04976 0.24710 0.000001000.00000 86 D40 -0.06344 0.10026 0.000001000.00000 87 D41 0.00971 -0.05701 0.000001000.00000 88 D42 -0.05159 0.23109 0.000001000.00000 RFO step: Lambda0=2.121088883D-04 Lambda=-3.16756356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03994321 RMS(Int)= 0.00110777 Iteration 2 RMS(Cart)= 0.00114583 RMS(Int)= 0.00037112 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00037112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62448 -0.00228 0.00000 0.00233 0.00252 2.62700 R2 5.89268 0.00492 0.00000 0.04155 0.04166 5.93434 R3 2.03028 0.00152 0.00000 0.00342 0.00342 2.03370 R4 2.03308 -0.00087 0.00000 -0.00206 -0.00206 2.03102 R5 2.62541 0.00518 0.00000 0.00112 0.00098 2.62639 R6 2.03537 -0.00130 0.00000 -0.00239 -0.00239 2.03298 R7 5.90328 0.00438 0.00000 0.04362 0.04347 5.94674 R8 2.03192 0.00122 0.00000 0.00179 0.00179 2.03371 R9 2.03124 -0.00007 0.00000 -0.00107 -0.00107 2.03017 R10 2.62926 -0.00736 0.00000 -0.00289 -0.00304 2.62623 R11 2.03238 -0.00126 0.00000 -0.00215 -0.00215 2.03023 R12 2.03401 0.00038 0.00000 -0.00006 -0.00006 2.03394 R13 2.63760 -0.00291 0.00000 -0.01229 -0.01211 2.62550 R14 2.03533 -0.00109 0.00000 -0.00239 -0.00239 2.03294 R15 2.03140 -0.00090 0.00000 -0.00181 -0.00181 2.02959 R16 2.03579 0.00020 0.00000 -0.00174 -0.00174 2.03405 A1 1.00085 0.00137 0.00000 0.01503 0.01537 1.01622 A2 2.09018 0.00010 0.00000 -0.00883 -0.00884 2.08135 A3 2.05738 -0.00080 0.00000 0.00537 0.00529 2.06267 A4 2.49565 0.00077 0.00000 -0.01823 -0.01805 2.47760 A5 1.67661 -0.00239 0.00000 0.00558 0.00520 1.68181 A6 1.97688 0.00089 0.00000 0.00431 0.00432 1.98120 A7 2.07291 0.00160 0.00000 0.02416 0.02436 2.09727 A8 2.08040 -0.00172 0.00000 -0.01559 -0.01565 2.06476 A9 2.06626 0.00009 0.00000 -0.00585 -0.00607 2.06020 A10 0.98547 0.00319 0.00000 0.01636 0.01548 1.00094 A11 2.05445 -0.00076 0.00000 0.02236 0.02238 2.07684 A12 2.06328 -0.00024 0.00000 0.00910 0.00902 2.07230 A13 2.44109 0.00059 0.00000 0.00914 0.00839 2.44948 A14 1.75097 -0.00202 0.00000 -0.04587 -0.04608 1.70489 A15 1.98528 0.00043 0.00000 0.00269 0.00129 1.98657 A16 1.00706 0.00134 0.00000 0.00994 0.01037 1.01743 A17 1.68398 -0.00163 0.00000 0.01256 0.01291 1.69690 A18 2.48479 0.00029 0.00000 -0.02174 -0.02202 2.46277 A19 2.09732 -0.00089 0.00000 -0.02065 -0.02105 2.07628 A20 2.06267 -0.00066 0.00000 0.00785 0.00824 2.07091 A21 1.97536 0.00125 0.00000 0.00458 0.00451 1.97986 A22 2.12264 0.00035 0.00000 -0.01143 -0.01158 2.11106 A23 2.06025 -0.00111 0.00000 -0.00153 -0.00146 2.05879 A24 2.04777 0.00043 0.00000 0.00815 0.00816 2.05594 A25 0.99498 0.00342 0.00000 0.01009 0.01025 1.00523 A26 1.76816 -0.00209 0.00000 -0.04845 -0.04896 1.71920 A27 2.41966 0.00102 0.00000 0.01596 0.01431 2.43397 A28 2.10719 -0.00090 0.00000 -0.02141 -0.02175 2.08544 A29 2.01456 -0.00089 0.00000 0.05126 0.05052 2.06508 A30 1.98766 0.00053 0.00000 -0.00127 -0.00178 1.98588 D1 0.76332 -0.00188 0.00000 -0.00390 -0.00450 0.75882 D2 -1.99696 -0.00181 0.00000 -0.01046 -0.01080 -2.00777 D3 -3.13643 -0.00077 0.00000 -0.02052 -0.02072 3.12604 D4 0.38647 -0.00070 0.00000 -0.02708 -0.02702 0.35945 D5 -0.60906 -0.00015 0.00000 -0.01747 -0.01783 -0.62688 D6 2.91384 -0.00008 0.00000 -0.02403 -0.02413 2.88971 D7 3.03827 0.00127 0.00000 0.07768 0.07742 3.11569 D8 0.95363 0.00149 0.00000 0.07411 0.07390 1.02753 D9 -1.63683 0.00300 0.00000 0.16279 0.16284 -1.47399 D10 1.33793 -0.00026 0.00000 0.06545 0.06533 1.40327 D11 -0.74671 -0.00003 0.00000 0.06188 0.06182 -0.68489 D12 2.94602 0.00147 0.00000 0.15056 0.15075 3.09677 D13 -1.16151 0.00158 0.00000 0.07683 0.07682 -1.08468 D14 3.03703 0.00181 0.00000 0.07325 0.07331 3.11034 D15 0.44658 0.00331 0.00000 0.16194 0.16224 0.60882 D16 -0.80190 0.00118 0.00000 0.04001 0.04032 -0.76158 D17 -3.13127 -0.00015 0.00000 0.03674 0.03696 -3.09431 D18 0.65700 0.00060 0.00000 -0.01837 -0.01884 0.63816 D19 1.96149 0.00071 0.00000 0.04431 0.04448 2.00597 D20 -0.36788 -0.00062 0.00000 0.04104 0.04112 -0.32676 D21 -2.86280 0.00012 0.00000 -0.01408 -0.01467 -2.87747 D22 -3.13999 -0.00059 0.00000 0.00293 0.00317 -3.13681 D23 -1.01472 -0.00092 0.00000 -0.03309 -0.03299 -1.04771 D24 1.47713 -0.00098 0.00000 -0.03399 -0.03386 1.44326 D25 -1.48974 0.00145 0.00000 0.05329 0.05315 -1.43659 D26 0.63553 0.00112 0.00000 0.01726 0.01699 0.65252 D27 3.12737 0.00106 0.00000 0.01636 0.01611 -3.13970 D28 1.09907 -0.00118 0.00000 -0.03572 -0.03525 1.06383 D29 -3.05884 -0.00151 0.00000 -0.07174 -0.07141 -3.13025 D30 -0.56700 -0.00157 0.00000 -0.07265 -0.07228 -0.63928 D31 0.72576 -0.00158 0.00000 0.01991 0.02015 0.74591 D32 -2.06414 -0.00061 0.00000 0.03378 0.03375 -2.03038 D33 -0.63049 -0.00099 0.00000 -0.02083 -0.02059 -0.65108 D34 2.86279 -0.00001 0.00000 -0.00696 -0.00698 2.85581 D35 3.10646 -0.00085 0.00000 -0.00758 -0.00740 3.09907 D36 0.31656 0.00012 0.00000 0.00629 0.00621 0.32277 D37 -0.76684 0.00143 0.00000 0.01570 0.01577 -0.75107 D38 0.68971 0.00152 0.00000 -0.02839 -0.02837 0.66134 D39 -3.08835 -0.00033 0.00000 0.01899 0.01821 -3.07014 D40 2.02545 0.00017 0.00000 0.00010 0.00035 2.02580 D41 -2.80119 0.00025 0.00000 -0.04399 -0.04379 -2.84498 D42 -0.29606 -0.00160 0.00000 0.00339 0.00279 -0.29327 Item Value Threshold Converged? Maximum Force 0.007363 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.126532 0.001800 NO RMS Displacement 0.040063 0.001200 NO Predicted change in Energy=-1.716743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495211 0.087604 -0.455909 2 6 0 -1.125221 -0.511520 0.742705 3 6 0 -0.181500 0.093891 1.563976 4 6 0 0.164993 -0.109796 -1.557131 5 6 0 1.124117 0.495163 -0.753714 6 6 0 1.505739 -0.073559 0.455097 7 1 0 -2.216641 -0.401150 -1.087445 8 1 0 -1.292439 -1.568000 0.857808 9 1 0 1.311753 1.544906 -0.895668 10 1 0 1.590774 -1.141325 0.533501 11 1 0 2.202355 0.464043 1.075011 12 1 0 -1.551542 1.160323 -0.491026 13 1 0 0.123524 -0.407655 2.465974 14 1 0 -0.174212 1.165519 1.639661 15 1 0 0.144732 -1.181771 -1.625655 16 1 0 -0.131649 0.383022 -2.466852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390150 0.000000 3 C 2.409526 1.389828 0.000000 4 C 2.001982 2.667448 3.146880 0.000000 5 C 2.667521 2.883089 2.690231 1.389739 0.000000 6 C 3.140320 2.682626 2.025938 2.418259 1.389354 7 H 1.076188 2.133735 3.378890 2.444928 3.474970 8 H 2.123204 1.075807 2.120081 3.175279 3.562778 9 H 3.193143 3.584968 3.222592 2.119111 1.075787 10 H 3.465906 2.795899 2.393448 2.732699 2.133725 11 H 4.019629 3.483520 2.461475 3.377619 2.123158 12 H 1.074771 2.121061 2.690228 2.386687 2.769584 13 H 3.376831 2.130683 1.076192 4.034330 3.490367 14 H 2.701546 2.126361 1.074322 3.458463 2.804154 15 H 2.380972 2.769682 3.450722 1.074354 2.128751 16 H 2.447543 3.476873 4.041492 1.076317 2.127056 6 7 8 9 10 6 C 0.000000 7 H 4.042631 0.000000 8 H 3.197707 2.449427 0.000000 9 H 2.116986 4.034040 4.421162 0.000000 10 H 1.074012 4.203776 2.932600 3.055522 0.000000 11 H 1.076375 4.995228 4.048451 2.417646 1.801241 12 H 3.429954 1.798964 3.054543 2.917208 4.027579 13 H 2.462878 4.254786 2.436709 4.065098 2.534867 14 H 2.400155 3.750077 3.055135 2.963093 3.108101 15 H 2.722132 2.544626 2.895206 3.054437 2.598966 16 H 3.380429 2.620093 4.025827 2.429404 3.780541 11 12 13 14 15 11 H 0.000000 12 H 4.126623 0.000000 13 H 2.648806 3.742760 0.000000 14 H 2.541450 2.537103 1.801754 0.000000 15 H 3.773077 3.106466 4.164269 4.034077 0.000000 16 H 4.242515 2.554249 5.002306 4.180618 1.797936 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926033 -1.233580 0.263559 2 6 0 1.412536 -0.050371 -0.280360 3 6 0 1.024064 1.173915 0.250520 4 6 0 -1.005563 -1.176267 -0.259498 5 6 0 -1.416550 0.042337 0.267254 6 6 0 -0.938564 1.241034 -0.247490 7 1 0 1.225145 -2.172899 -0.168173 8 1 0 1.786484 -0.068494 -1.288920 9 1 0 -1.821154 0.050241 1.264024 10 1 0 -0.786492 1.338502 -1.306204 11 1 0 -1.232410 2.157249 0.234990 12 1 0 0.774827 -1.279066 1.326667 13 1 0 1.377135 2.078940 -0.212578 14 1 0 0.885260 1.255594 1.312702 15 1 0 -0.852179 -1.259600 -1.319575 16 1 0 -1.368351 -2.082881 0.193154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900520 4.0389392 2.4709019 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7812561563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000112 0.001068 -0.014786 Ang= 1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724649. 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(RHF) = -231.619217343 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348187 0.002070552 -0.002146560 2 6 0.004028598 -0.000550702 0.002294469 3 6 -0.003807956 -0.000727350 -0.000121046 4 6 -0.002383975 -0.001883411 -0.001290242 5 6 0.000911932 0.001304298 0.004248283 6 6 0.002255621 0.001096702 -0.002510615 7 1 0.000462664 -0.000614491 0.000070428 8 1 -0.000906906 0.000058946 0.000231612 9 1 -0.000330325 0.000282692 -0.000005341 10 1 -0.001052472 -0.000135424 -0.000212600 11 1 0.000207132 -0.000724115 0.000300633 12 1 -0.000236104 0.000004799 -0.000427325 13 1 0.000371931 0.000002877 -0.000335182 14 1 0.000719228 -0.000009007 -0.000429286 15 1 0.000201634 -0.000238282 0.000325630 16 1 -0.000092813 0.000061916 0.000007141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248283 RMS 0.001405558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371588 RMS 0.000766240 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16023 0.00818 0.00997 0.02068 0.02111 Eigenvalues --- 0.02270 0.02446 0.02846 0.03082 0.03295 Eigenvalues --- 0.03617 0.03767 0.04214 0.06394 0.07105 Eigenvalues --- 0.08548 0.08783 0.09641 0.11473 0.11589 Eigenvalues --- 0.11945 0.12551 0.14144 0.15017 0.15408 Eigenvalues --- 0.15892 0.21394 0.27459 0.36031 0.36034 Eigenvalues --- 0.36047 0.36058 0.36060 0.36069 0.36092 Eigenvalues --- 0.36188 0.36366 0.36432 0.42675 0.43636 Eigenvalues --- 0.46654 0.490351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D4 D42 A10 A25 1 0.26163 0.24531 0.24340 -0.23647 -0.22286 D3 D17 A16 D2 D20 1 0.21029 0.20817 0.18712 0.18486 0.17031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03294 0.15731 0.00407 -0.16023 2 R2 -0.65874 -0.01658 0.00069 0.00818 3 R3 0.00173 0.00169 0.00105 0.00997 4 R4 0.00143 0.00963 -0.00010 0.02068 5 R5 -0.03298 -0.12761 0.00018 0.02111 6 R6 0.00000 0.00153 -0.00009 0.02270 7 R7 0.65948 -0.04461 0.00070 0.02446 8 R8 -0.00172 -0.00330 -0.00015 0.02846 9 R9 -0.00143 -0.00300 -0.00046 0.03082 10 R10 -0.03204 0.15776 0.00036 0.03295 11 R11 -0.00143 0.00955 0.00042 0.03617 12 R12 -0.00172 0.00204 -0.00019 0.03767 13 R13 0.03213 -0.12748 0.00019 0.04214 14 R14 0.00000 0.00182 0.00041 0.06394 15 R15 0.00144 -0.00375 0.00025 0.07105 16 R16 0.00173 -0.00274 0.00001 0.08548 17 A1 0.07343 0.16550 0.00061 0.08783 18 A2 -0.00448 -0.10501 0.00007 0.09641 19 A3 -0.01411 -0.04755 0.00062 0.11473 20 A4 -0.01718 -0.00017 0.00065 0.11589 21 A5 0.00951 0.07831 0.00027 0.11945 22 A6 -0.01573 -0.02193 0.00047 0.12551 23 A7 0.00016 0.01135 0.00048 0.14144 24 A8 0.00911 -0.01837 0.00031 0.15017 25 A9 -0.00921 -0.00448 0.00010 0.15408 26 A10 -0.07333 -0.23647 -0.00010 0.15892 27 A11 0.00250 0.14291 0.00291 0.21394 28 A12 0.01466 0.02634 -0.00073 0.27459 29 A13 0.01693 -0.02513 0.00008 0.36031 30 A14 -0.00940 -0.00582 -0.00010 0.36034 31 A15 0.01566 -0.00163 -0.00009 0.36047 32 A16 -0.07322 0.18712 0.00005 0.36058 33 A17 -0.00834 0.08825 -0.00006 0.36060 34 A18 0.01597 -0.02691 0.00007 0.36069 35 A19 0.01551 -0.04918 -0.00006 0.36092 36 A20 0.00282 -0.08062 0.00018 0.36188 37 A21 0.01576 -0.03680 0.00010 0.36366 38 A22 -0.00017 0.00519 0.00037 0.36432 39 A23 -0.00906 -0.01066 -0.00028 0.42675 40 A24 0.00927 0.00024 -0.00082 0.43636 41 A25 0.07341 -0.22286 -0.00026 0.46654 42 A26 0.00837 0.01717 0.00450 0.49035 43 A27 -0.01605 -0.05309 0.000001000.00000 44 A28 -0.01590 0.04029 0.000001000.00000 45 A29 -0.00111 0.13233 0.000001000.00000 46 A30 -0.01568 -0.00626 0.000001000.00000 47 D1 0.06132 0.14984 0.000001000.00000 48 D2 0.06308 0.18486 0.000001000.00000 49 D3 0.05463 0.21029 0.000001000.00000 50 D4 0.05639 0.24531 0.000001000.00000 51 D5 -0.01036 -0.09997 0.000001000.00000 52 D6 -0.00860 -0.06495 0.000001000.00000 53 D7 0.00038 0.07209 0.000001000.00000 54 D8 0.03875 -0.00732 0.000001000.00000 55 D9 0.08727 0.06720 0.000001000.00000 56 D10 -0.08801 0.04966 0.000001000.00000 57 D11 -0.04965 -0.02976 0.000001000.00000 58 D12 -0.00112 0.04476 0.000001000.00000 59 D13 -0.03884 -0.07200 0.000001000.00000 60 D14 -0.00048 -0.15141 0.000001000.00000 61 D15 0.04805 -0.07689 0.000001000.00000 62 D16 0.06157 0.09052 0.000001000.00000 63 D17 0.05352 0.20817 0.000001000.00000 64 D18 -0.01108 -0.09477 0.000001000.00000 65 D19 0.06366 0.05265 0.000001000.00000 66 D20 0.05561 0.17031 0.000001000.00000 67 D21 -0.00898 -0.13264 0.000001000.00000 68 D22 -0.00044 0.10648 0.000001000.00000 69 D23 0.03851 -0.04720 0.000001000.00000 70 D24 0.08775 0.00914 0.000001000.00000 71 D25 -0.08773 0.08539 0.000001000.00000 72 D26 -0.04878 -0.06829 0.000001000.00000 73 D27 0.00046 -0.01194 0.000001000.00000 74 D28 -0.03935 0.02238 0.000001000.00000 75 D29 -0.00040 -0.13130 0.000001000.00000 76 D30 0.04884 -0.07495 0.000001000.00000 77 D31 -0.05991 0.11751 0.000001000.00000 78 D32 -0.06191 0.13356 0.000001000.00000 79 D33 0.01169 -0.16296 0.000001000.00000 80 D34 0.00970 -0.14691 0.000001000.00000 81 D35 -0.05335 0.14130 0.000001000.00000 82 D36 -0.05535 0.15735 0.000001000.00000 83 D37 -0.06109 0.11731 0.000001000.00000 84 D38 0.01146 -0.03904 0.000001000.00000 85 D39 -0.05306 0.26163 0.000001000.00000 86 D40 -0.06279 0.09908 0.000001000.00000 87 D41 0.00975 -0.05728 0.000001000.00000 88 D42 -0.05477 0.24340 0.000001000.00000 RFO step: Lambda0=1.035627644D-04 Lambda=-3.08863995D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01559888 RMS(Int)= 0.00018008 Iteration 2 RMS(Cart)= 0.00017132 RMS(Int)= 0.00004715 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62700 0.00278 0.00000 -0.00124 -0.00122 2.62578 R2 5.93434 -0.00015 0.00000 0.02395 0.02398 5.95832 R3 2.03370 -0.00007 0.00000 -0.00060 -0.00060 2.03310 R4 2.03102 0.00003 0.00000 -0.00050 -0.00050 2.03052 R5 2.62639 -0.00232 0.00000 -0.00201 -0.00200 2.62439 R6 2.03298 0.00011 0.00000 0.00029 0.00029 2.03327 R7 5.94674 -0.00082 0.00000 -0.00798 -0.00805 5.93869 R8 2.03371 -0.00018 0.00000 -0.00070 -0.00070 2.03301 R9 2.03017 -0.00003 0.00000 0.00002 0.00002 2.03020 R10 2.62623 0.00337 0.00000 0.00112 0.00113 2.62736 R11 2.03023 0.00021 0.00000 0.00016 0.00016 2.03040 R12 2.03394 0.00005 0.00000 -0.00043 -0.00043 2.03352 R13 2.62550 -0.00185 0.00000 0.00040 0.00043 2.62592 R14 2.03294 0.00022 0.00000 0.00053 0.00053 2.03347 R15 2.02959 0.00004 0.00000 0.00075 0.00075 2.03033 R16 2.03405 -0.00005 0.00000 -0.00069 -0.00069 2.03337 A1 1.01622 0.00090 0.00000 -0.00816 -0.00811 1.00811 A2 2.08135 -0.00076 0.00000 -0.00301 -0.00322 2.07813 A3 2.06267 0.00042 0.00000 0.00772 0.00771 2.07038 A4 2.47760 -0.00086 0.00000 -0.01382 -0.01388 2.46372 A5 1.68181 0.00033 0.00000 0.00710 0.00712 1.68894 A6 1.98120 0.00024 0.00000 0.00486 0.00488 1.98608 A7 2.09727 -0.00019 0.00000 0.00376 0.00379 2.10105 A8 2.06476 -0.00022 0.00000 -0.00016 -0.00027 2.06449 A9 2.06020 0.00053 0.00000 0.00264 0.00256 2.06275 A10 1.00094 -0.00163 0.00000 0.00783 0.00783 1.00877 A11 2.07684 0.00113 0.00000 0.00278 0.00276 2.07960 A12 2.07230 -0.00018 0.00000 0.00181 0.00184 2.07414 A13 2.44948 0.00033 0.00000 0.00090 0.00085 2.45034 A14 1.70489 -0.00005 0.00000 -0.01175 -0.01180 1.69309 A15 1.98657 -0.00021 0.00000 0.00118 0.00112 1.98769 A16 1.01743 0.00090 0.00000 -0.00864 -0.00873 1.00869 A17 1.69690 0.00002 0.00000 0.00068 0.00066 1.69756 A18 2.46277 -0.00059 0.00000 -0.00915 -0.00908 2.45369 A19 2.07628 0.00008 0.00000 -0.00234 -0.00238 2.07390 A20 2.07091 -0.00070 0.00000 0.00641 0.00641 2.07732 A21 1.97986 0.00040 0.00000 0.00495 0.00489 1.98476 A22 2.11106 -0.00020 0.00000 -0.00634 -0.00637 2.10469 A23 2.05879 -0.00010 0.00000 0.00325 0.00325 2.06205 A24 2.05594 0.00041 0.00000 0.00624 0.00623 2.06216 A25 1.00523 -0.00177 0.00000 -0.00044 -0.00053 1.00469 A26 1.71920 -0.00032 0.00000 -0.01959 -0.01956 1.69964 A27 2.43397 0.00081 0.00000 0.01406 0.01398 2.44795 A28 2.08544 -0.00049 0.00000 -0.00933 -0.00939 2.07605 A29 2.06508 0.00132 0.00000 0.01294 0.01285 2.07794 A30 1.98588 -0.00022 0.00000 0.00071 0.00077 1.98665 D1 0.75882 0.00077 0.00000 0.00332 0.00334 0.76216 D2 -2.00777 0.00030 0.00000 -0.01562 -0.01561 -2.02338 D3 3.12604 0.00014 0.00000 -0.01352 -0.01345 3.11259 D4 0.35945 -0.00033 0.00000 -0.03246 -0.03241 0.32704 D5 -0.62688 0.00004 0.00000 0.00478 0.00479 -0.62209 D6 2.88971 -0.00043 0.00000 -0.01416 -0.01417 2.87555 D7 3.11569 0.00019 0.00000 0.02306 0.02311 3.13880 D8 1.02753 0.00024 0.00000 0.02153 0.02153 1.04907 D9 -1.47399 -0.00003 0.00000 0.03653 0.03661 -1.43738 D10 1.40327 0.00001 0.00000 0.03181 0.03176 1.43503 D11 -0.68489 0.00006 0.00000 0.03028 0.03019 -0.65471 D12 3.09677 -0.00021 0.00000 0.04528 0.04526 -3.14115 D13 -1.08468 0.00028 0.00000 0.02950 0.02950 -1.05518 D14 3.11034 0.00033 0.00000 0.02796 0.02793 3.13827 D15 0.60882 0.00006 0.00000 0.04296 0.04301 0.65182 D16 -0.76158 0.00031 0.00000 -0.00331 -0.00330 -0.76488 D17 -3.09431 0.00057 0.00000 -0.00461 -0.00463 -3.09895 D18 0.63816 -0.00072 0.00000 -0.01545 -0.01548 0.62268 D19 2.00597 0.00062 0.00000 0.01499 0.01504 2.02101 D20 -0.32676 0.00088 0.00000 0.01369 0.01371 -0.31305 D21 -2.87747 -0.00040 0.00000 0.00285 0.00286 -2.87461 D22 -3.13681 0.00000 0.00000 -0.00567 -0.00567 3.14070 D23 -1.04771 -0.00010 0.00000 -0.00711 -0.00711 -1.05482 D24 1.44326 -0.00017 0.00000 -0.01038 -0.01036 1.43290 D25 -1.43659 -0.00015 0.00000 0.00732 0.00731 -1.42928 D26 0.65252 -0.00025 0.00000 0.00588 0.00587 0.65838 D27 -3.13970 -0.00032 0.00000 0.00261 0.00262 -3.13709 D28 1.06383 -0.00015 0.00000 -0.01399 -0.01397 1.04986 D29 -3.13025 -0.00025 0.00000 -0.01543 -0.01542 3.13752 D30 -0.63928 -0.00032 0.00000 -0.01870 -0.01867 -0.65795 D31 0.74591 0.00096 0.00000 0.01965 0.01961 0.76552 D32 -2.03038 0.00052 0.00000 0.00864 0.00862 -2.02177 D33 -0.65108 0.00039 0.00000 0.02283 0.02284 -0.62824 D34 2.85581 -0.00005 0.00000 0.01182 0.01184 2.86765 D35 3.09907 0.00063 0.00000 0.00535 0.00529 3.10435 D36 0.32277 0.00019 0.00000 -0.00566 -0.00571 0.31706 D37 -0.75107 0.00017 0.00000 -0.01364 -0.01367 -0.76474 D38 0.66134 -0.00110 0.00000 -0.03380 -0.03377 0.62757 D39 -3.07014 -0.00005 0.00000 -0.02563 -0.02570 -3.09584 D40 2.02580 0.00050 0.00000 -0.00325 -0.00328 2.02253 D41 -2.84498 -0.00076 0.00000 -0.02341 -0.02337 -2.86835 D42 -0.29327 0.00028 0.00000 -0.01524 -0.01531 -0.30858 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.057199 0.001800 NO RMS Displacement 0.015595 0.001200 NO Predicted change in Energy=-1.051807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506277 0.082554 -0.454574 2 6 0 -1.124564 -0.508217 0.743762 3 6 0 -0.178333 0.101312 1.557274 4 6 0 0.175578 -0.105268 -1.558515 5 6 0 1.122325 0.505842 -0.744110 6 6 0 1.508298 -0.081089 0.454834 7 1 0 -2.221034 -0.421213 -1.081346 8 1 0 -1.302605 -1.561518 0.872422 9 1 0 1.299435 1.559269 -0.873885 10 1 0 1.577581 -1.151781 0.511118 11 1 0 2.211112 0.433775 1.086317 12 1 0 -1.565591 1.154270 -0.504200 13 1 0 0.131836 -0.392655 2.461259 14 1 0 -0.162604 1.173689 1.620144 15 1 0 0.164715 -1.177553 -1.625658 16 1 0 -0.130302 0.388276 -2.464509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389505 0.000000 3 C 2.410668 1.388769 0.000000 4 C 2.020544 2.674550 3.142622 0.000000 5 C 2.678162 2.879339 2.674271 1.390338 0.000000 6 C 3.153009 2.682887 2.023207 2.414602 1.389580 7 H 1.075872 2.130924 3.377570 2.463993 3.485858 8 H 2.122586 1.075963 2.120852 3.196114 3.573156 9 H 3.198208 3.573101 3.196869 2.121899 1.076066 10 H 3.459238 2.787452 2.397482 2.710016 2.128514 11 H 4.039391 3.483019 2.458003 3.380695 2.130989 12 H 1.074503 2.125036 2.698682 2.393676 2.775412 13 H 3.378065 2.131124 1.075824 4.030271 3.473148 14 H 2.701942 2.126551 1.074334 3.442959 2.772501 15 H 2.398233 2.779282 3.447352 1.074441 2.127901 16 H 2.454916 3.476387 4.032295 1.076092 2.131354 6 7 8 9 10 6 C 0.000000 7 H 4.047648 0.000000 8 H 3.204252 2.441519 0.000000 9 H 2.121295 4.044632 4.422614 0.000000 10 H 1.074407 4.183199 2.931536 3.057024 0.000000 11 H 1.076012 5.007363 4.046375 2.437270 1.801722 12 H 3.448863 1.801346 3.056101 2.917031 4.028434 13 H 2.453051 4.252865 2.438907 4.036890 2.543521 14 H 2.392557 3.752185 3.056150 2.916575 3.109018 15 H 2.708486 2.561274 2.922475 3.056624 2.561771 16 H 3.380515 2.634307 4.038701 2.438331 3.760719 11 12 13 14 15 11 H 0.000000 12 H 4.160810 0.000000 13 H 2.626183 3.750758 0.000000 14 H 2.543024 2.545896 1.802111 0.000000 15 H 3.760176 3.112721 4.161735 4.021282 0.000000 16 H 4.253547 2.547472 4.994173 4.159605 1.800702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041081 -1.153815 0.257193 2 6 0 1.411231 0.073275 -0.279431 3 6 0 0.911693 1.253378 0.255823 4 6 0 -0.909923 -1.255268 -0.258454 5 6 0 -1.409714 -0.074134 0.278362 6 6 0 -1.043517 1.155633 -0.255027 7 1 0 1.419424 -2.055794 -0.190904 8 1 0 1.800089 0.094709 -1.282440 9 1 0 -1.798356 -0.097001 1.281533 10 1 0 -0.898363 1.239749 -1.316255 11 1 0 -1.411171 2.055629 0.206101 12 1 0 0.890597 -1.227145 1.318576 13 1 0 1.179959 2.190315 -0.199786 14 1 0 0.753367 1.315050 1.316636 15 1 0 -0.757884 -1.318164 -1.320222 16 1 0 -1.182771 -2.191769 0.195963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888520 4.0305535 2.4706686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7029603787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999067 -0.000452 -0.000634 -0.043180 Ang= -4.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619301081 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521197 0.000407230 0.000010345 2 6 0.000736867 -0.000370075 0.000613455 3 6 -0.000058598 -0.000142385 0.000415802 4 6 -0.000259202 0.000148294 0.000121753 5 6 0.000264981 -0.000210624 0.000182245 6 6 -0.000475505 0.000363468 -0.001356476 7 1 0.000377978 -0.000247503 -0.000344318 8 1 -0.000182168 0.000123104 -0.000051124 9 1 -0.000111768 -0.000112398 0.000081518 10 1 -0.000390322 0.000114055 0.000089498 11 1 0.000042431 0.000020335 -0.000161949 12 1 -0.000068257 -0.000123376 -0.000270067 13 1 -0.000392155 0.000005573 0.000227553 14 1 0.000042372 -0.000126309 0.000118686 15 1 -0.000291766 0.000052864 0.000291188 16 1 0.000243917 0.000097745 0.000031891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356476 RMS 0.000332939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140013 RMS 0.000322509 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15538 0.00661 0.00933 0.02044 0.02176 Eigenvalues --- 0.02239 0.02391 0.02867 0.03140 0.03342 Eigenvalues --- 0.03667 0.03797 0.04155 0.06318 0.07136 Eigenvalues --- 0.08616 0.08688 0.09694 0.11502 0.11658 Eigenvalues --- 0.12006 0.12591 0.14185 0.15108 0.15449 Eigenvalues --- 0.15817 0.21037 0.27487 0.36030 0.36034 Eigenvalues --- 0.36046 0.36059 0.36060 0.36069 0.36094 Eigenvalues --- 0.36191 0.36366 0.36439 0.42663 0.43671 Eigenvalues --- 0.46785 0.488411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D4 A25 1 0.26555 0.25015 -0.23826 0.23495 -0.23059 D17 D3 D20 A16 D36 1 0.22580 0.20775 0.19575 0.18612 0.16877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 0.15599 0.00108 -0.15538 2 R2 -0.65933 0.00883 0.00021 0.00661 3 R3 0.00172 0.00160 -0.00016 0.00933 4 R4 0.00143 0.00936 -0.00013 0.02044 5 R5 -0.03247 -0.12729 -0.00018 0.02176 6 R6 0.00000 0.00158 -0.00015 0.02239 7 R7 0.65814 -0.04097 0.00009 0.02391 8 R8 -0.00173 -0.00325 0.00014 0.02867 9 R9 -0.00144 -0.00309 0.00023 0.03140 10 R10 -0.03251 0.15668 0.00033 0.03342 11 R11 -0.00144 0.00940 0.00017 0.03667 12 R12 -0.00173 0.00176 -0.00043 0.03797 13 R13 0.03255 -0.12631 -0.00021 0.04155 14 R14 0.00000 0.00181 -0.00053 0.06318 15 R15 0.00142 -0.00356 -0.00030 0.07136 16 R16 0.00172 -0.00284 -0.00047 0.08616 17 A1 0.07299 0.16700 0.00018 0.08688 18 A2 -0.00298 -0.09901 -0.00033 0.09694 19 A3 -0.01438 -0.04190 0.00004 0.11502 20 A4 -0.01694 0.00636 -0.00034 0.11658 21 A5 0.00920 0.06298 0.00015 0.12006 22 A6 -0.01570 -0.02017 -0.00032 0.12591 23 A7 0.00015 0.01938 -0.00021 0.14185 24 A8 0.00833 -0.02099 0.00009 0.15108 25 A9 -0.00855 -0.00661 0.00025 0.15449 26 A10 -0.07337 -0.23826 0.00081 0.15817 27 A11 0.00215 0.14123 -0.00180 0.21037 28 A12 0.01428 0.03086 0.00030 0.27487 29 A13 0.01752 -0.04448 -0.00002 0.36030 30 A14 -0.00911 0.00550 -0.00003 0.36034 31 A15 0.01576 -0.00074 -0.00002 0.36046 32 A16 -0.07360 0.18612 -0.00004 0.36059 33 A17 -0.00905 0.07394 0.00010 0.36060 34 A18 0.01721 -0.02036 0.00006 0.36069 35 A19 0.01466 -0.05207 -0.00003 0.36094 36 A20 0.00259 -0.06909 -0.00009 0.36191 37 A21 0.01566 -0.03431 -0.00003 0.36366 38 A22 -0.00002 0.00313 -0.00019 0.36439 39 A23 -0.00845 -0.01098 -0.00018 0.42663 40 A24 0.00840 0.00366 -0.00129 0.43671 41 A25 0.07328 -0.23059 0.00067 0.46785 42 A26 0.00892 0.02465 0.00031 0.48841 43 A27 -0.01705 -0.06176 0.000001000.00000 44 A28 -0.01470 0.03620 0.000001000.00000 45 A29 -0.00190 0.13692 0.000001000.00000 46 A30 -0.01569 -0.00555 0.000001000.00000 47 D1 0.06145 0.14035 0.000001000.00000 48 D2 0.06340 0.16755 0.000001000.00000 49 D3 0.05380 0.20775 0.000001000.00000 50 D4 0.05574 0.23495 0.000001000.00000 51 D5 -0.01100 -0.08921 0.000001000.00000 52 D6 -0.00905 -0.06201 0.000001000.00000 53 D7 0.00030 0.07321 0.000001000.00000 54 D8 0.03954 -0.00345 0.000001000.00000 55 D9 0.08790 0.06669 0.000001000.00000 56 D10 -0.08801 0.04563 0.000001000.00000 57 D11 -0.04877 -0.03103 0.000001000.00000 58 D12 -0.00041 0.03911 0.000001000.00000 59 D13 -0.03934 -0.05594 0.000001000.00000 60 D14 -0.00010 -0.13259 0.000001000.00000 61 D15 0.04826 -0.06246 0.000001000.00000 62 D16 0.06223 0.08460 0.000001000.00000 63 D17 0.05447 0.22580 0.000001000.00000 64 D18 -0.01043 -0.09206 0.000001000.00000 65 D19 0.06365 0.05455 0.000001000.00000 66 D20 0.05589 0.19575 0.000001000.00000 67 D21 -0.00900 -0.12211 0.000001000.00000 68 D22 -0.00007 0.07747 0.000001000.00000 69 D23 0.03900 -0.07261 0.000001000.00000 70 D24 0.08774 -0.03099 0.000001000.00000 71 D25 -0.08762 0.05967 0.000001000.00000 72 D26 -0.04855 -0.09041 0.000001000.00000 73 D27 0.00019 -0.04879 0.000001000.00000 74 D28 -0.03926 -0.00820 0.000001000.00000 75 D29 -0.00020 -0.15828 0.000001000.00000 76 D30 0.04855 -0.11665 0.000001000.00000 77 D31 -0.06202 0.12675 0.000001000.00000 78 D32 -0.06346 0.13925 0.000001000.00000 79 D33 0.01055 -0.13724 0.000001000.00000 80 D34 0.00911 -0.12473 0.000001000.00000 81 D35 -0.05436 0.15627 0.000001000.00000 82 D36 -0.05580 0.16877 0.000001000.00000 83 D37 -0.06145 0.10652 0.000001000.00000 84 D38 0.01128 -0.04288 0.000001000.00000 85 D39 -0.05362 0.26555 0.000001000.00000 86 D40 -0.06335 0.09112 0.000001000.00000 87 D41 0.00938 -0.05828 0.000001000.00000 88 D42 -0.05552 0.25015 0.000001000.00000 RFO step: Lambda0=7.492621400D-06 Lambda=-6.31346461D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563544 RMS(Int)= 0.00001626 Iteration 2 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62578 0.00084 0.00000 -0.00089 -0.00089 2.62490 R2 5.95832 -0.00082 0.00000 -0.01420 -0.01420 5.94412 R3 2.03310 0.00007 0.00000 0.00017 0.00017 2.03328 R4 2.03052 -0.00011 0.00000 -0.00067 -0.00067 2.02985 R5 2.62439 -0.00025 0.00000 0.00006 0.00006 2.62445 R6 2.03327 -0.00010 0.00000 -0.00028 -0.00028 2.03300 R7 5.93869 0.00041 0.00000 0.01475 0.01474 5.95344 R8 2.03301 0.00008 0.00000 0.00028 0.00028 2.03330 R9 2.03020 -0.00012 0.00000 -0.00048 -0.00048 2.02972 R10 2.62736 -0.00048 0.00000 -0.00329 -0.00329 2.62407 R11 2.03040 -0.00007 0.00000 -0.00043 -0.00043 2.02997 R12 2.03352 -0.00005 0.00000 -0.00029 -0.00029 2.03323 R13 2.62592 -0.00114 0.00000 -0.00224 -0.00224 2.62369 R14 2.03347 -0.00014 0.00000 -0.00050 -0.00050 2.03297 R15 2.03033 -0.00013 0.00000 -0.00051 -0.00051 2.02982 R16 2.03337 -0.00006 0.00000 -0.00034 -0.00034 2.03302 A1 1.00811 0.00059 0.00000 0.00220 0.00221 1.01032 A2 2.07813 -0.00047 0.00000 -0.00282 -0.00282 2.07530 A3 2.07038 0.00031 0.00000 0.00330 0.00330 2.07368 A4 2.46372 -0.00055 0.00000 -0.00645 -0.00645 2.45727 A5 1.68894 0.00014 0.00000 0.00215 0.00213 1.69107 A6 1.98608 0.00015 0.00000 0.00167 0.00167 1.98775 A7 2.10105 0.00043 0.00000 0.00352 0.00352 2.10458 A8 2.06449 -0.00039 0.00000 -0.00202 -0.00203 2.06245 A9 2.06275 -0.00002 0.00000 0.00040 0.00039 2.06314 A10 1.00877 -0.00075 0.00000 -0.00174 -0.00174 1.00703 A11 2.07960 0.00038 0.00000 -0.00300 -0.00298 2.07662 A12 2.07414 0.00003 0.00000 0.00060 0.00060 2.07473 A13 2.45034 0.00049 0.00000 0.00435 0.00434 2.45468 A14 1.69309 0.00006 0.00000 -0.00014 -0.00015 1.69294 A15 1.98769 -0.00030 0.00000 0.00016 0.00014 1.98783 A16 1.00869 0.00074 0.00000 0.00126 0.00126 1.00996 A17 1.69756 -0.00037 0.00000 -0.00477 -0.00477 1.69279 A18 2.45369 -0.00002 0.00000 0.00021 0.00020 2.45390 A19 2.07390 0.00015 0.00000 0.00084 0.00083 2.07473 A20 2.07732 -0.00055 0.00000 0.00127 0.00127 2.07858 A21 1.98476 0.00027 0.00000 0.00112 0.00111 1.98587 A22 2.10469 0.00002 0.00000 -0.00202 -0.00202 2.10267 A23 2.06205 -0.00009 0.00000 0.00104 0.00104 2.06308 A24 2.06216 0.00003 0.00000 0.00015 0.00015 2.06231 A25 1.00469 -0.00037 0.00000 0.00418 0.00419 1.00889 A26 1.69964 -0.00033 0.00000 -0.00708 -0.00709 1.69255 A27 2.44795 0.00040 0.00000 0.00215 0.00213 2.45008 A28 2.07605 -0.00007 0.00000 -0.00173 -0.00172 2.07433 A29 2.07794 0.00022 0.00000 0.00280 0.00278 2.08072 A30 1.98665 0.00002 0.00000 0.00059 0.00058 1.98724 D1 0.76216 0.00031 0.00000 0.00216 0.00214 0.76431 D2 -2.02338 0.00026 0.00000 -0.00382 -0.00383 -2.02721 D3 3.11259 -0.00010 0.00000 -0.00424 -0.00424 3.10835 D4 0.32704 -0.00014 0.00000 -0.01022 -0.01021 0.31683 D5 -0.62209 -0.00005 0.00000 0.00021 0.00020 -0.62189 D6 2.87555 -0.00009 0.00000 -0.00577 -0.00577 2.86977 D7 3.13880 0.00013 0.00000 0.00542 0.00541 -3.13898 D8 1.04907 -0.00009 0.00000 0.00374 0.00373 1.05280 D9 -1.43738 -0.00012 0.00000 0.01369 0.01369 -1.42369 D10 1.43503 -0.00004 0.00000 0.00450 0.00450 1.43953 D11 -0.65471 -0.00025 0.00000 0.00282 0.00282 -0.65188 D12 -3.14115 -0.00029 0.00000 0.01277 0.01278 -3.12837 D13 -1.05518 0.00028 0.00000 0.00749 0.00748 -1.04770 D14 3.13827 0.00007 0.00000 0.00580 0.00581 -3.13911 D15 0.65182 0.00003 0.00000 0.01576 0.01576 0.66759 D16 -0.76488 0.00040 0.00000 0.00395 0.00395 -0.76093 D17 -3.09895 0.00008 0.00000 -0.00197 -0.00197 -3.10091 D18 0.62268 -0.00004 0.00000 0.00213 0.00212 0.62480 D19 2.02101 0.00037 0.00000 0.00944 0.00944 2.03045 D20 -0.31305 0.00005 0.00000 0.00352 0.00353 -0.30953 D21 -2.87461 -0.00007 0.00000 0.00762 0.00761 -2.86700 D22 3.14070 0.00008 0.00000 0.00208 0.00210 -3.14038 D23 -1.05482 0.00034 0.00000 0.00593 0.00594 -1.04888 D24 1.43290 0.00013 0.00000 -0.00134 -0.00133 1.43156 D25 -1.42928 -0.00036 0.00000 -0.00681 -0.00681 -1.43609 D26 0.65838 -0.00010 0.00000 -0.00296 -0.00297 0.65541 D27 -3.13709 -0.00031 0.00000 -0.01023 -0.01024 3.13586 D28 1.04986 -0.00007 0.00000 0.00089 0.00090 1.05075 D29 3.13752 0.00019 0.00000 0.00474 0.00474 -3.14093 D30 -0.65795 -0.00002 0.00000 -0.00253 -0.00253 -0.66048 D31 0.76552 -0.00014 0.00000 -0.00257 -0.00256 0.76296 D32 -2.02177 0.00001 0.00000 0.00000 0.00000 -2.02176 D33 -0.62824 -0.00002 0.00000 0.00369 0.00369 -0.62455 D34 2.86765 0.00013 0.00000 0.00626 0.00626 2.87391 D35 3.10435 0.00014 0.00000 -0.00254 -0.00254 3.10181 D36 0.31706 0.00029 0.00000 0.00003 0.00003 0.31709 D37 -0.76474 0.00058 0.00000 0.00350 0.00350 -0.76124 D38 0.62757 -0.00007 0.00000 -0.00204 -0.00204 0.62552 D39 -3.09584 0.00024 0.00000 0.00122 0.00120 -3.09464 D40 2.02253 0.00041 0.00000 0.00110 0.00111 2.02364 D41 -2.86835 -0.00024 0.00000 -0.00444 -0.00443 -2.87278 D42 -0.30858 0.00007 0.00000 -0.00118 -0.00118 -0.30976 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.019030 0.001800 NO RMS Displacement 0.005641 0.001200 NO Predicted change in Energy=-2.790769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502257 0.079243 -0.453932 2 6 0 -1.122057 -0.507120 0.746503 3 6 0 -0.177883 0.102112 1.562675 4 6 0 0.177139 -0.100952 -1.561086 5 6 0 1.124126 0.507762 -0.748137 6 6 0 1.506335 -0.080637 0.449921 7 1 0 -2.212940 -0.431283 -1.080024 8 1 0 -1.305481 -1.558935 0.878501 9 1 0 1.302923 1.560819 -0.876395 10 1 0 1.569428 -1.151528 0.504487 11 1 0 2.209098 0.429622 1.084878 12 1 0 -1.563070 1.150173 -0.510588 13 1 0 0.125577 -0.393139 2.468412 14 1 0 -0.162136 1.174165 1.626758 15 1 0 0.160667 -1.173130 -1.625093 16 1 0 -0.129899 0.392522 -2.466546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389035 0.000000 3 C 2.412715 1.388799 0.000000 4 C 2.019562 2.679151 3.150422 0.000000 5 C 2.677325 2.882580 2.683213 1.388598 0.000000 6 C 3.145495 2.679234 2.026872 2.410670 1.388395 7 H 1.075964 2.128845 3.377843 2.460287 3.482522 8 H 2.120784 1.075816 2.121001 3.205536 3.580527 9 H 3.200402 3.576409 3.204634 2.120772 1.075801 10 H 3.445086 2.778115 2.396763 2.703475 2.126172 11 H 4.032971 3.476863 2.456264 3.378090 2.131482 12 H 1.074150 2.126357 2.704735 2.386878 2.773110 13 H 3.378325 2.129448 1.075974 4.040407 3.486388 14 H 2.706298 2.126738 1.074082 3.450128 2.781850 15 H 2.388592 2.777304 3.450033 1.074214 2.126666 16 H 2.456039 3.481009 4.039959 1.075939 2.130443 6 7 8 9 10 6 C 0.000000 7 H 4.036916 0.000000 8 H 3.205519 2.435344 0.000000 9 H 2.120111 4.046137 4.429028 0.000000 10 H 1.074135 4.163621 2.927622 3.055273 0.000000 11 H 1.075830 4.998237 4.043416 2.438720 1.801684 12 H 3.443649 1.802107 3.055354 2.918280 4.017555 13 H 2.465452 4.249884 2.436149 4.048682 2.552814 14 H 2.396512 3.756318 3.055644 2.926034 3.109125 15 H 2.703711 2.545868 2.926844 3.056105 2.553466 16 H 3.377414 2.634418 4.047162 2.438539 3.754843 11 12 13 14 15 11 H 0.000000 12 H 4.158600 0.000000 13 H 2.632899 3.756032 0.000000 14 H 2.543763 2.555668 1.802111 0.000000 15 H 3.756172 3.100182 4.167301 4.023498 0.000000 16 H 4.252634 2.540430 5.003633 4.167391 1.801038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946602 -1.228416 0.255703 2 6 0 1.413438 -0.033372 -0.276606 3 6 0 1.009395 1.183481 0.257044 4 6 0 -1.006652 -1.182533 -0.255496 5 6 0 -1.414703 0.033271 0.276969 6 6 0 -0.950497 1.227481 -0.257834 7 1 0 1.252693 -2.154691 -0.198194 8 1 0 1.810374 -0.043477 -1.276466 9 1 0 -1.805992 0.043825 1.279032 10 1 0 -0.793490 1.294097 -1.318342 11 1 0 -1.245135 2.156517 0.197677 12 1 0 0.786566 -1.295448 1.315748 13 1 0 1.356947 2.093914 -0.199070 14 1 0 0.855370 1.259293 1.317318 15 1 0 -0.851977 -1.258698 -1.315784 16 1 0 -1.350860 -2.094802 0.199401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941874 4.0247549 2.4684672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7081025063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999256 0.000464 0.000572 0.038572 Ang= 4.42 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619309163 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217046 0.000803930 -0.000688123 2 6 0.000536974 -0.000219499 0.000750744 3 6 -0.000864423 -0.000268342 -0.000417338 4 6 -0.001512938 -0.001180035 -0.000405400 5 6 0.000342999 0.000818101 0.001305661 6 6 0.000296607 -0.000241349 0.000289600 7 1 0.000139354 0.000103345 -0.000267963 8 1 0.000136510 -0.000074145 -0.000024987 9 1 -0.000007330 0.000067191 -0.000085063 10 1 -0.000104419 -0.000040934 0.000202011 11 1 0.000340658 0.000057179 -0.000359213 12 1 -0.000445716 0.000062076 0.000079780 13 1 0.000245749 0.000043887 -0.000086361 14 1 0.000265408 0.000062197 -0.000081477 15 1 0.000303918 -0.000061747 -0.000194710 16 1 0.000109605 0.000068146 -0.000017162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512938 RMS 0.000469461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758939 RMS 0.000288634 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14218 0.00065 0.00968 0.02044 0.02159 Eigenvalues --- 0.02202 0.02369 0.02875 0.03251 0.03521 Eigenvalues --- 0.03696 0.04087 0.04381 0.06191 0.07251 Eigenvalues --- 0.08595 0.08705 0.09709 0.11516 0.11732 Eigenvalues --- 0.11984 0.12564 0.14451 0.15134 0.15431 Eigenvalues --- 0.16067 0.20304 0.27526 0.36031 0.36034 Eigenvalues --- 0.36046 0.36059 0.36061 0.36068 0.36095 Eigenvalues --- 0.36196 0.36366 0.36457 0.42690 0.43930 Eigenvalues --- 0.46849 0.495241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D17 A25 1 0.27369 0.25335 -0.24214 0.23165 -0.22456 D20 D4 D3 A16 D36 1 0.22412 0.20187 0.19785 0.18950 0.17531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03244 0.14875 0.00105 -0.14218 2 R2 -0.65848 -0.00659 -0.00004 0.00065 3 R3 0.00173 0.00174 0.00000 0.00968 4 R4 0.00143 0.00790 0.00001 0.02044 5 R5 -0.03264 -0.12550 -0.00004 0.02159 6 R6 0.00000 0.00111 0.00003 0.02202 7 R7 0.65905 -0.00641 0.00006 0.02369 8 R8 -0.00172 -0.00265 0.00002 0.02875 9 R9 -0.00143 -0.00396 -0.00013 0.03251 10 R10 -0.03246 0.14712 0.00016 0.03521 11 R11 -0.00143 0.00830 -0.00010 0.03696 12 R12 -0.00172 0.00098 0.00005 0.04087 13 R13 0.03263 -0.12835 -0.00055 0.04381 14 R14 0.00000 0.00074 -0.00004 0.06191 15 R15 0.00143 -0.00431 0.00030 0.07251 16 R16 0.00173 -0.00362 0.00011 0.08595 17 A1 0.07347 0.17196 0.00028 0.08705 18 A2 -0.00280 -0.09886 -0.00010 0.09709 19 A3 -0.01438 -0.03455 0.00024 0.11516 20 A4 -0.01691 -0.00569 -0.00029 0.11732 21 A5 0.00882 0.06089 0.00002 0.11984 22 A6 -0.01567 -0.01691 -0.00026 0.12564 23 A7 0.00016 0.03342 0.00071 0.14451 24 A8 0.00826 -0.02602 0.00004 0.15134 25 A9 -0.00839 -0.00806 0.00002 0.15431 26 A10 -0.07332 -0.24214 -0.00050 0.16067 27 A11 0.00244 0.12999 -0.00037 0.20304 28 A12 0.01446 0.03596 -0.00017 0.27526 29 A13 0.01691 -0.04777 0.00001 0.36031 30 A14 -0.00881 0.01153 0.00003 0.36034 31 A15 0.01565 0.00498 -0.00001 0.36046 32 A16 -0.07349 0.18950 -0.00001 0.36059 33 A17 -0.00879 0.05302 -0.00002 0.36061 34 A18 0.01716 -0.01721 0.00001 0.36068 35 A19 0.01444 -0.05284 0.00004 0.36095 36 A20 0.00242 -0.05418 0.00005 0.36196 37 A21 0.01571 -0.03324 -0.00002 0.36366 38 A22 -0.00019 -0.00288 0.00013 0.36457 39 A23 -0.00841 -0.00736 0.00022 0.42690 40 A24 0.00865 0.00418 0.00051 0.43930 41 A25 0.07365 -0.22456 0.00023 0.46849 42 A26 0.00884 0.01186 0.00204 0.49524 43 A27 -0.01746 -0.06525 0.000001000.00000 44 A28 -0.01434 0.03041 0.000001000.00000 45 A29 -0.00215 0.14636 0.000001000.00000 46 A30 -0.01571 -0.00237 0.000001000.00000 47 D1 0.06163 0.14386 0.000001000.00000 48 D2 0.06319 0.14788 0.000001000.00000 49 D3 0.05412 0.19785 0.000001000.00000 50 D4 0.05568 0.20187 0.000001000.00000 51 D5 -0.01075 -0.08099 0.000001000.00000 52 D6 -0.00919 -0.07696 0.000001000.00000 53 D7 0.00007 0.09096 0.000001000.00000 54 D8 0.03931 0.01278 0.000001000.00000 55 D9 0.08776 0.10668 0.000001000.00000 56 D10 -0.08789 0.05324 0.000001000.00000 57 D11 -0.04865 -0.02493 0.000001000.00000 58 D12 -0.00020 0.06897 0.000001000.00000 59 D13 -0.03916 -0.02828 0.000001000.00000 60 D14 0.00007 -0.10646 0.000001000.00000 61 D15 0.04853 -0.01256 0.000001000.00000 62 D16 0.06153 0.09148 0.000001000.00000 63 D17 0.05384 0.23165 0.000001000.00000 64 D18 -0.01109 -0.08414 0.000001000.00000 65 D19 0.06323 0.08395 0.000001000.00000 66 D20 0.05554 0.22412 0.000001000.00000 67 D21 -0.00940 -0.09167 0.000001000.00000 68 D22 0.00023 0.07284 0.000001000.00000 69 D23 0.03940 -0.06677 0.000001000.00000 70 D24 0.08801 -0.06231 0.000001000.00000 71 D25 -0.08775 0.03220 0.000001000.00000 72 D26 -0.04858 -0.10741 0.000001000.00000 73 D27 0.00004 -0.10295 0.000001000.00000 74 D28 -0.03922 -0.01648 0.000001000.00000 75 D29 -0.00005 -0.15609 0.000001000.00000 76 D30 0.04857 -0.15163 0.000001000.00000 77 D31 -0.06133 0.12797 0.000001000.00000 78 D32 -0.06321 0.14601 0.000001000.00000 79 D33 0.01111 -0.11171 0.000001000.00000 80 D34 0.00922 -0.09367 0.000001000.00000 81 D35 -0.05395 0.15727 0.000001000.00000 82 D36 -0.05583 0.17531 0.000001000.00000 83 D37 -0.06185 0.10792 0.000001000.00000 84 D38 0.01076 -0.05066 0.000001000.00000 85 D39 -0.05438 0.27369 0.000001000.00000 86 D40 -0.06337 0.08759 0.000001000.00000 87 D41 0.00923 -0.07100 0.000001000.00000 88 D42 -0.05590 0.25335 0.000001000.00000 RFO step: Lambda0=7.784188216D-06 Lambda=-3.04176341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00632471 RMS(Int)= 0.00002996 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00097 0.00000 0.00053 0.00054 2.62544 R2 5.94412 -0.00003 0.00000 0.00405 0.00406 5.94818 R3 2.03328 0.00001 0.00000 -0.00003 -0.00003 2.03325 R4 2.02985 0.00008 0.00000 0.00030 0.00030 2.03016 R5 2.62445 -0.00052 0.00000 0.00057 0.00057 2.62502 R6 2.03300 0.00005 0.00000 0.00002 0.00002 2.03302 R7 5.95344 -0.00057 0.00000 -0.00563 -0.00564 5.94780 R8 2.03330 -0.00002 0.00000 -0.00002 -0.00002 2.03327 R9 2.02972 0.00006 0.00000 0.00019 0.00019 2.02991 R10 2.62407 0.00176 0.00000 0.00044 0.00044 2.62451 R11 2.02997 0.00007 0.00000 0.00007 0.00007 2.03004 R12 2.03323 0.00001 0.00000 0.00023 0.00023 2.03346 R13 2.62369 0.00013 0.00000 0.00069 0.00070 2.62439 R14 2.03297 0.00007 0.00000 0.00014 0.00014 2.03311 R15 2.02982 0.00004 0.00000 0.00002 0.00002 2.02984 R16 2.03302 0.00004 0.00000 0.00034 0.00034 2.03336 A1 1.01032 -0.00009 0.00000 0.00018 0.00019 1.01051 A2 2.07530 -0.00002 0.00000 0.00391 0.00389 2.07919 A3 2.07368 0.00017 0.00000 -0.00250 -0.00250 2.07118 A4 2.45727 -0.00019 0.00000 0.00558 0.00557 2.46284 A5 1.69107 0.00036 0.00000 -0.00472 -0.00472 1.68635 A6 1.98775 -0.00016 0.00000 -0.00162 -0.00160 1.98614 A7 2.10458 -0.00024 0.00000 -0.00302 -0.00301 2.10157 A8 2.06245 0.00017 0.00000 0.00094 0.00093 2.06338 A9 2.06314 0.00004 0.00000 0.00020 0.00019 2.06333 A10 1.00703 -0.00054 0.00000 -0.00105 -0.00106 1.00598 A11 2.07662 0.00039 0.00000 0.00079 0.00080 2.07741 A12 2.07473 -0.00003 0.00000 -0.00089 -0.00089 2.07384 A13 2.45468 -0.00006 0.00000 -0.00294 -0.00293 2.45175 A14 1.69294 0.00015 0.00000 0.00390 0.00390 1.69684 A15 1.98783 -0.00010 0.00000 -0.00053 -0.00053 1.98730 A16 1.00996 -0.00013 0.00000 0.00140 0.00139 1.01135 A17 1.69279 0.00027 0.00000 -0.00039 -0.00039 1.69239 A18 2.45390 -0.00011 0.00000 0.00288 0.00288 2.45678 A19 2.07473 0.00001 0.00000 0.00109 0.00108 2.07582 A20 2.07858 0.00000 0.00000 -0.00275 -0.00275 2.07583 A21 1.98587 -0.00006 0.00000 -0.00052 -0.00053 1.98534 A22 2.10267 -0.00009 0.00000 0.00330 0.00331 2.10598 A23 2.06308 0.00001 0.00000 -0.00173 -0.00173 2.06135 A24 2.06231 0.00013 0.00000 -0.00147 -0.00147 2.06084 A25 1.00889 -0.00068 0.00000 -0.00219 -0.00219 1.00670 A26 1.69255 0.00017 0.00000 0.00878 0.00877 1.70132 A27 2.45008 0.00023 0.00000 -0.00291 -0.00295 2.44713 A28 2.07433 -0.00007 0.00000 0.00296 0.00295 2.07728 A29 2.08072 0.00041 0.00000 -0.00701 -0.00703 2.07369 A30 1.98724 -0.00022 0.00000 0.00034 0.00033 1.98757 D1 0.76431 0.00015 0.00000 -0.00148 -0.00148 0.76283 D2 -2.02721 0.00021 0.00000 0.00443 0.00443 -2.02278 D3 3.10835 -0.00009 0.00000 0.00388 0.00389 3.11223 D4 0.31683 -0.00003 0.00000 0.00978 0.00979 0.32662 D5 -0.62189 -0.00015 0.00000 0.00296 0.00296 -0.61893 D6 2.86977 -0.00009 0.00000 0.00887 0.00886 2.87864 D7 -3.13898 -0.00009 0.00000 -0.01158 -0.01158 3.13263 D8 1.05280 -0.00006 0.00000 -0.00986 -0.00986 1.04295 D9 -1.42369 -0.00029 0.00000 -0.02417 -0.02416 -1.44785 D10 1.43953 -0.00005 0.00000 -0.01562 -0.01564 1.42389 D11 -0.65188 -0.00001 0.00000 -0.01391 -0.01392 -0.66580 D12 -3.12837 -0.00025 0.00000 -0.02821 -0.02822 3.12660 D13 -1.04770 -0.00011 0.00000 -0.01153 -0.01153 -1.05923 D14 -3.13911 -0.00007 0.00000 -0.00982 -0.00981 3.13427 D15 0.66759 -0.00030 0.00000 -0.02412 -0.02411 0.64348 D16 -0.76093 -0.00007 0.00000 -0.00382 -0.00382 -0.76475 D17 -3.10091 0.00021 0.00000 0.00013 0.00013 -3.10078 D18 0.62480 -0.00022 0.00000 0.00145 0.00145 0.62625 D19 2.03045 -0.00011 0.00000 -0.00958 -0.00958 2.02087 D20 -0.30953 0.00018 0.00000 -0.00564 -0.00563 -0.31516 D21 -2.86700 -0.00026 0.00000 -0.00431 -0.00431 -2.87131 D22 -3.14038 -0.00006 0.00000 -0.00069 -0.00068 -3.14107 D23 -1.04888 -0.00019 0.00000 0.00057 0.00057 -1.04831 D24 1.43156 0.00004 0.00000 0.00357 0.00357 1.43514 D25 -1.43609 -0.00001 0.00000 0.00081 0.00081 -1.43528 D26 0.65541 -0.00015 0.00000 0.00207 0.00207 0.65748 D27 3.13586 0.00008 0.00000 0.00507 0.00507 3.14093 D28 1.05075 -0.00005 0.00000 0.00272 0.00272 1.05348 D29 -3.14093 -0.00018 0.00000 0.00398 0.00398 -3.13695 D30 -0.66048 0.00005 0.00000 0.00698 0.00698 -0.65350 D31 0.76296 0.00030 0.00000 -0.00361 -0.00362 0.75934 D32 -2.02176 0.00011 0.00000 -0.00362 -0.00363 -2.02539 D33 -0.62455 0.00003 0.00000 -0.00322 -0.00322 -0.62777 D34 2.87391 -0.00016 0.00000 -0.00323 -0.00323 2.87068 D35 3.10181 0.00014 0.00000 0.00097 0.00097 3.10278 D36 0.31709 -0.00004 0.00000 0.00096 0.00096 0.31804 D37 -0.76124 -0.00011 0.00000 0.00000 0.00000 -0.76125 D38 0.62552 -0.00030 0.00000 0.00827 0.00827 0.63380 D39 -3.09464 -0.00013 0.00000 0.00149 0.00146 -3.09318 D40 2.02364 0.00005 0.00000 -0.00005 -0.00004 2.02359 D41 -2.87278 -0.00014 0.00000 0.00823 0.00823 -2.86455 D42 -0.30976 0.00003 0.00000 0.00144 0.00142 -0.30834 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.022891 0.001800 NO RMS Displacement 0.006324 0.001200 NO Predicted change in Energy=-1.138384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503160 0.083245 -0.453463 2 6 0 -1.123583 -0.509315 0.744456 3 6 0 -0.179177 0.098942 1.561603 4 6 0 0.174569 -0.105153 -1.559226 5 6 0 1.123277 0.503936 -0.748162 6 6 0 1.506804 -0.078006 0.453053 7 1 0 -2.216100 -0.419169 -1.083510 8 1 0 -1.301794 -1.562843 0.869846 9 1 0 1.303656 1.556176 -0.881425 10 1 0 1.577135 -1.148077 0.514626 11 1 0 2.210554 0.441546 1.079626 12 1 0 -1.560362 1.154888 -0.503004 13 1 0 0.126414 -0.397881 2.465747 14 1 0 -0.166331 1.170920 1.629143 15 1 0 0.156257 -1.177374 -1.622592 16 1 0 -0.128590 0.387861 -2.466383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389323 0.000000 3 C 2.411155 1.389103 0.000000 4 C 2.018162 2.674976 3.147438 0.000000 5 C 2.676191 2.881487 2.682429 1.388833 0.000000 6 C 3.147643 2.681395 2.025519 2.413473 1.388765 7 H 1.075948 2.131474 3.378479 2.457684 3.480807 8 H 2.121627 1.075827 2.121397 3.194511 3.573583 9 H 3.198576 3.577881 3.207915 2.119968 1.075874 10 H 3.455658 2.784730 2.394964 2.712147 2.128325 11 H 4.033660 3.483238 2.461807 3.377522 2.127646 12 H 1.074312 2.125208 2.699130 2.390250 2.772320 13 H 3.377689 2.130200 1.075962 4.035891 3.483708 14 H 2.703220 2.126544 1.074180 3.451126 2.785595 15 H 2.389495 2.772583 3.446825 1.074249 2.127571 16 H 2.456436 3.479142 4.038652 1.076059 2.129067 6 7 8 9 10 6 C 0.000000 7 H 4.041959 0.000000 8 H 3.204166 2.441218 0.000000 9 H 2.119588 4.041226 4.425336 0.000000 10 H 1.074146 4.180189 2.930264 3.055607 0.000000 11 H 1.076008 5.001526 4.049465 2.431170 1.802039 12 H 3.441160 1.801288 3.055755 2.916648 4.022824 13 H 2.461449 4.252653 2.437994 4.050654 2.544457 14 H 2.396327 3.753455 3.056021 2.934662 3.107985 15 H 2.709408 2.548247 2.913202 3.055839 2.566604 16 H 3.378558 2.630843 4.038821 2.434827 3.762316 11 12 13 14 15 11 H 0.000000 12 H 4.151311 0.000000 13 H 2.640001 3.750973 0.000000 14 H 2.546280 2.547476 1.801872 0.000000 15 H 3.760721 3.104788 4.162093 4.023970 0.000000 16 H 4.248371 2.548168 5.000833 4.169885 1.800856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977014 -1.204044 0.259380 2 6 0 1.413309 0.000118 -0.279005 3 6 0 0.979446 1.207105 0.254431 4 6 0 -0.973611 -1.207228 -0.258337 5 6 0 -1.414457 -0.002951 0.274796 6 6 0 -0.981377 1.206228 -0.253404 7 1 0 1.304524 -2.126592 -0.187058 8 1 0 1.802151 -0.002257 -1.282100 9 1 0 -1.809149 -0.005973 1.275653 10 1 0 -0.829055 1.287010 -1.313622 11 1 0 -1.306041 2.120971 0.210956 12 1 0 0.820162 -1.267545 1.320281 13 1 0 1.301212 2.126028 -0.203545 14 1 0 0.828493 1.279912 1.315457 15 1 0 -0.815851 -1.279555 -1.318474 16 1 0 -1.298387 -2.127364 0.195283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920661 4.0280297 2.4692711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7148029078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000171 -0.000156 -0.012552 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619311328 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311440 0.000758992 -0.000600985 2 6 0.000903272 -0.000097648 0.000597220 3 6 -0.000783061 -0.000247713 -0.000093409 4 6 -0.001143013 -0.000829978 -0.000571489 5 6 0.000221710 0.000716339 0.001163497 6 6 0.000468119 0.000117251 -0.000489963 7 1 0.000206906 -0.000201179 -0.000067978 8 1 -0.000146296 0.000014219 0.000084617 9 1 -0.000046047 0.000060579 -0.000024288 10 1 -0.000265845 -0.000024675 0.000056431 11 1 0.000047910 -0.000254940 0.000182773 12 1 -0.000305448 0.000011626 -0.000075345 13 1 0.000114035 0.000012868 -0.000051976 14 1 0.000249912 0.000022021 -0.000084698 15 1 0.000199085 -0.000045220 -0.000026895 16 1 -0.000032678 -0.000012543 0.000002490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163497 RMS 0.000411741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438356 RMS 0.000254328 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12841 0.00655 0.00897 0.01988 0.02100 Eigenvalues --- 0.02164 0.02339 0.02877 0.03312 0.03541 Eigenvalues --- 0.03687 0.03981 0.04462 0.06043 0.07244 Eigenvalues --- 0.08474 0.08755 0.09661 0.11497 0.11832 Eigenvalues --- 0.12019 0.12495 0.14380 0.15105 0.15414 Eigenvalues --- 0.16225 0.19549 0.27526 0.36031 0.36034 Eigenvalues --- 0.36046 0.36059 0.36061 0.36069 0.36096 Eigenvalues --- 0.36197 0.36367 0.36464 0.42698 0.43992 Eigenvalues --- 0.46870 0.498621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D17 D20 1 0.29095 0.26296 -0.25297 0.23447 0.23064 A25 D4 D3 A16 D36 1 -0.22316 0.20923 0.20903 0.20070 0.18317 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.7889 Tangent TS vect // Eig F Eigenval 1 R1 0.03270 0.02100 -0.00015 0.03981 2 R2 -0.65882 0.59122 0.00004 0.00655 3 R3 0.00172 -0.00212 0.00032 0.00897 4 R4 0.00143 0.00106 0.00018 0.01988 5 R5 -0.03268 -0.04591 0.00000 0.02100 6 R6 0.00000 -0.00150 -0.00007 0.02164 7 R7 0.65879 -0.41631 0.00000 0.02339 8 R8 -0.00173 0.00049 -0.00003 0.02877 9 R9 -0.00143 -0.00479 0.00009 0.03312 10 R10 -0.03243 0.00224 0.00008 0.03541 11 R11 -0.00143 -0.00176 -0.00010 0.03687 12 R12 -0.00172 0.00036 0.00110 -0.12841 13 R13 0.03243 -0.01708 -0.00019 0.04462 14 R14 0.00000 -0.00268 0.00008 0.06043 15 R15 0.00143 -0.00604 0.00006 0.07244 16 R16 0.00173 0.00118 0.00023 0.08474 17 A1 0.07339 -0.01706 0.00005 0.08755 18 A2 -0.00313 -0.06330 -0.00016 0.09661 19 A3 -0.01412 0.13601 0.00021 0.11497 20 A4 -0.01713 0.00013 0.00027 0.11832 21 A5 0.00896 -0.04751 -0.00018 0.12019 22 A6 -0.01567 0.01231 0.00025 0.12495 23 A7 0.00006 0.00389 0.00050 0.14380 24 A8 0.00845 0.02973 0.00000 0.15105 25 A9 -0.00851 -0.00795 0.00006 0.15414 26 A10 -0.07343 0.06578 -0.00031 0.16225 27 A11 0.00245 -0.01044 0.00059 0.19549 28 A12 0.01444 0.04066 0.00001 0.27526 29 A13 0.01715 -0.06309 0.00001 0.36031 30 A14 -0.00910 0.02629 0.00001 0.36034 31 A15 0.01567 -0.02046 -0.00002 0.36046 32 A16 -0.07343 0.09604 -0.00001 0.36059 33 A17 -0.00863 -0.05029 0.00000 0.36061 34 A18 0.01686 0.02671 0.00000 0.36069 35 A19 0.01459 0.08304 0.00000 0.36096 36 A20 0.00259 -0.03194 0.00001 0.36197 37 A21 0.01567 -0.04021 -0.00002 0.36367 38 A22 -0.00004 0.01864 0.00007 0.36464 39 A23 -0.00858 0.02841 0.00019 0.42698 40 A24 0.00863 -0.01587 0.00024 0.43992 41 A25 0.07343 -0.06882 0.00036 0.46870 42 A26 0.00881 0.02959 0.00174 0.49862 43 A27 -0.01682 -0.06569 0.000001000.00000 44 A28 -0.01486 0.05724 0.000001000.00000 45 A29 -0.00202 -0.09033 0.000001000.00000 46 A30 -0.01568 0.07731 0.000001000.00000 47 D1 0.06158 -0.04544 0.000001000.00000 48 D2 0.06328 -0.12409 0.000001000.00000 49 D3 0.05424 -0.02710 0.000001000.00000 50 D4 0.05593 -0.10575 0.000001000.00000 51 D5 -0.01077 0.13185 0.000001000.00000 52 D6 -0.00907 0.05320 0.000001000.00000 53 D7 0.00022 -0.00663 0.000001000.00000 54 D8 0.03927 -0.07055 0.000001000.00000 55 D9 0.08774 -0.20037 0.000001000.00000 56 D10 -0.08797 0.11825 0.000001000.00000 57 D11 -0.04892 0.05433 0.000001000.00000 58 D12 -0.00044 -0.07549 0.000001000.00000 59 D13 -0.03921 0.19189 0.000001000.00000 60 D14 -0.00016 0.12796 0.000001000.00000 61 D15 0.04832 -0.00185 0.000001000.00000 62 D16 0.06184 -0.03201 0.000001000.00000 63 D17 0.05401 0.02918 0.000001000.00000 64 D18 -0.01083 0.01791 0.000001000.00000 65 D19 0.06353 0.05415 0.000001000.00000 66 D20 0.05570 0.11534 0.000001000.00000 67 D21 -0.00914 0.10408 0.000001000.00000 68 D22 -0.00020 -0.00788 0.000001000.00000 69 D23 0.03903 0.10351 0.000001000.00000 70 D24 0.08782 -0.05331 0.000001000.00000 71 D25 -0.08781 0.07975 0.000001000.00000 72 D26 -0.04858 0.19114 0.000001000.00000 73 D27 0.00021 0.03432 0.000001000.00000 74 D28 -0.03936 -0.02538 0.000001000.00000 75 D29 -0.00013 0.08601 0.000001000.00000 76 D30 0.04866 -0.07081 0.000001000.00000 77 D31 -0.06130 0.05466 0.000001000.00000 78 D32 -0.06301 -0.03957 0.000001000.00000 79 D33 0.01107 0.11935 0.000001000.00000 80 D34 0.00935 0.02512 0.000001000.00000 81 D35 -0.05396 0.11272 0.000001000.00000 82 D36 -0.05568 0.01848 0.000001000.00000 83 D37 -0.06153 0.04194 0.000001000.00000 84 D38 0.01111 -0.00667 0.000001000.00000 85 D39 -0.05369 0.09956 0.000001000.00000 86 D40 -0.06324 0.14495 0.000001000.00000 87 D41 0.00940 0.09634 0.000001000.00000 88 D42 -0.05540 0.20257 0.000001000.00000 RFO step: Lambda0=3.981350640D-02 Lambda=-1.91708588D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.04557762 RMS(Int)= 0.00276810 Iteration 2 RMS(Cart)= 0.00435488 RMS(Int)= 0.00044195 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00044193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62544 0.00091 0.00000 0.00818 0.00823 2.63367 R2 5.94818 -0.00039 0.00000 0.22565 0.22556 6.17374 R3 2.03325 0.00000 0.00000 -0.00081 -0.00081 2.03244 R4 2.03016 0.00003 0.00000 0.00041 0.00041 2.03057 R5 2.62502 -0.00048 0.00000 -0.01766 -0.01720 2.60783 R6 2.03302 0.00002 0.00000 -0.00057 -0.00057 2.03245 R7 5.94780 -0.00034 0.00000 -0.15888 -0.15926 5.78853 R8 2.03327 -0.00002 0.00000 0.00019 0.00019 2.03346 R9 2.02991 0.00002 0.00000 -0.00183 -0.00183 2.02807 R10 2.62451 0.00144 0.00000 0.00101 0.00147 2.62599 R11 2.03004 0.00004 0.00000 -0.00066 -0.00066 2.02937 R12 2.03346 0.00000 0.00000 0.00014 0.00014 2.03360 R13 2.62439 0.00000 0.00000 -0.00666 -0.00660 2.61779 R14 2.03311 0.00005 0.00000 -0.00102 -0.00102 2.03208 R15 2.02984 0.00001 0.00000 -0.00231 -0.00231 2.02753 R16 2.03336 0.00001 0.00000 0.00045 0.00045 2.03381 A1 1.01051 0.00001 0.00000 -0.00631 -0.00605 1.00445 A2 2.07919 -0.00008 0.00000 -0.02426 -0.02434 2.05485 A3 2.07118 0.00014 0.00000 0.05187 0.05114 2.12231 A4 2.46284 -0.00029 0.00000 0.00004 -0.00056 2.46228 A5 1.68635 0.00029 0.00000 -0.01807 -0.01701 1.66934 A6 1.98614 -0.00004 0.00000 0.00468 0.00398 1.99012 A7 2.10157 -0.00010 0.00000 0.00152 0.00130 2.10287 A8 2.06338 0.00005 0.00000 0.01132 0.01113 2.07451 A9 2.06333 0.00006 0.00000 -0.00304 -0.00307 2.06026 A10 1.00598 -0.00062 0.00000 0.02483 0.02516 1.03113 A11 2.07741 0.00043 0.00000 -0.00385 -0.00339 2.07402 A12 2.07384 -0.00005 0.00000 0.01556 0.01528 2.08913 A13 2.45175 0.00009 0.00000 -0.02414 -0.02432 2.42742 A14 1.69684 0.00007 0.00000 0.01007 0.00951 1.70635 A15 1.98730 -0.00013 0.00000 -0.00780 -0.00806 1.97924 A16 1.01135 -0.00004 0.00000 0.03688 0.03743 1.04878 A17 1.69239 0.00014 0.00000 -0.01916 -0.02008 1.67231 A18 2.45678 -0.00011 0.00000 0.01019 0.01031 2.46709 A19 2.07582 0.00000 0.00000 0.03164 0.03216 2.10798 A20 2.07583 -0.00002 0.00000 -0.01225 -0.01299 2.06284 A21 1.98534 0.00001 0.00000 -0.01539 -0.01534 1.97000 A22 2.10598 -0.00009 0.00000 0.00712 0.00779 2.11377 A23 2.06135 0.00001 0.00000 0.01083 0.01038 2.07173 A24 2.06084 0.00011 0.00000 -0.00606 -0.00687 2.05397 A25 1.00670 -0.00064 0.00000 -0.02652 -0.02707 0.97963 A26 1.70132 0.00001 0.00000 0.01132 0.01204 1.71336 A27 2.44713 0.00021 0.00000 -0.02516 -0.02666 2.42047 A28 2.07728 -0.00011 0.00000 0.02189 0.02171 2.09899 A29 2.07369 0.00049 0.00000 -0.03433 -0.03531 2.03838 A30 1.98757 -0.00015 0.00000 0.02951 0.02992 2.01749 D1 0.76283 0.00019 0.00000 -0.01718 -0.01706 0.74577 D2 -2.02278 0.00015 0.00000 -0.04720 -0.04728 -2.07006 D3 3.11223 -0.00013 0.00000 -0.01012 -0.00997 3.10226 D4 0.32662 -0.00016 0.00000 -0.04015 -0.04019 0.28643 D5 -0.61893 -0.00011 0.00000 0.05025 0.05101 -0.56793 D6 2.87864 -0.00014 0.00000 0.02022 0.02079 2.89942 D7 3.13263 0.00003 0.00000 -0.00245 -0.00248 3.13015 D8 1.04295 0.00004 0.00000 -0.02693 -0.02677 1.01618 D9 -1.44785 0.00000 0.00000 -0.07640 -0.07573 -1.52358 D10 1.42389 0.00002 0.00000 0.04515 0.04493 1.46882 D11 -0.66580 0.00003 0.00000 0.02067 0.02064 -0.64516 D12 3.12660 -0.00001 0.00000 -0.02880 -0.02832 3.09827 D13 -1.05923 0.00001 0.00000 0.07319 0.07270 -0.98653 D14 3.13427 0.00001 0.00000 0.04871 0.04841 -3.10050 D15 0.64348 -0.00003 0.00000 -0.00076 -0.00055 0.64293 D16 -0.76475 0.00006 0.00000 -0.01212 -0.01178 -0.77654 D17 -3.10078 0.00020 0.00000 0.01139 0.01150 -3.08929 D18 0.62625 -0.00022 0.00000 0.00676 0.00704 0.63329 D19 2.02087 0.00009 0.00000 0.02077 0.02102 2.04190 D20 -0.31516 0.00023 0.00000 0.04429 0.04430 -0.27086 D21 -2.87131 -0.00019 0.00000 0.03965 0.03985 -2.83146 D22 -3.14107 -0.00003 0.00000 -0.00293 -0.00263 3.13948 D23 -1.04831 -0.00011 0.00000 0.03946 0.03968 -1.00864 D24 1.43514 0.00000 0.00000 -0.02043 -0.02037 1.41477 D25 -1.43528 -0.00007 0.00000 0.03044 0.03040 -1.40488 D26 0.65748 -0.00016 0.00000 0.07283 0.07271 0.73019 D27 3.14093 -0.00005 0.00000 0.01294 0.01266 -3.12959 D28 1.05348 -0.00005 0.00000 -0.00969 -0.00972 1.04375 D29 -3.13695 -0.00014 0.00000 0.03269 0.03258 -3.10437 D30 -0.65350 -0.00003 0.00000 -0.02720 -0.02746 -0.68096 D31 0.75934 0.00025 0.00000 0.02099 0.02092 0.78026 D32 -2.02539 0.00012 0.00000 -0.01495 -0.01537 -2.04077 D33 -0.62777 0.00008 0.00000 0.04545 0.04528 -0.58249 D34 2.87068 -0.00004 0.00000 0.00951 0.00898 2.87966 D35 3.10278 0.00011 0.00000 0.04320 0.04341 -3.13699 D36 0.31804 -0.00001 0.00000 0.00726 0.00712 0.32516 D37 -0.76125 0.00000 0.00000 0.01613 0.01629 -0.74496 D38 0.63380 -0.00035 0.00000 -0.00259 -0.00273 0.63106 D39 -3.09318 0.00002 0.00000 0.03831 0.03724 -3.05594 D40 2.02359 0.00010 0.00000 0.05542 0.05563 2.07922 D41 -2.86455 -0.00024 0.00000 0.03671 0.03660 -2.82795 D42 -0.30834 0.00012 0.00000 0.07761 0.07658 -0.23176 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.152949 0.001800 NO RMS Displacement 0.048415 0.001200 NO Predicted change in Energy= 2.958342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554132 0.086354 -0.463911 2 6 0 -1.154732 -0.516747 0.727345 3 6 0 -0.198748 0.076660 1.526324 4 6 0 0.172870 -0.095131 -1.509353 5 6 0 1.147837 0.509270 -0.725029 6 6 0 1.576242 -0.070965 0.457672 7 1 0 -2.274903 -0.432542 -1.070525 8 1 0 -1.356567 -1.563128 0.872611 9 1 0 1.354875 1.554116 -0.872583 10 1 0 1.658073 -1.137743 0.538012 11 1 0 2.273671 0.494806 1.050795 12 1 0 -1.578520 1.155013 -0.573407 13 1 0 0.125231 -0.435595 2.415447 14 1 0 -0.169561 1.145740 1.615743 15 1 0 0.099673 -1.164947 -1.567588 16 1 0 -0.121739 0.394533 -2.421217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393680 0.000000 3 C 2.407944 1.380002 0.000000 4 C 2.026924 2.634978 3.063160 0.000000 5 C 2.747303 2.909283 2.658766 1.389613 0.000000 6 C 3.267003 2.780228 2.077114 2.416449 1.385275 7 H 1.075521 2.119956 3.363530 2.509583 3.566725 8 H 2.132162 1.075524 2.111111 3.188722 3.622061 9 H 3.283848 3.625793 3.217355 2.126647 1.075333 10 H 3.580576 2.886755 2.428851 2.735794 2.137349 11 H 4.136816 3.589124 2.552221 3.363889 2.102680 12 H 1.074531 2.160170 2.734134 2.346535 2.805886 13 H 3.373929 2.120042 1.076061 3.939828 3.435270 14 H 2.713724 2.126894 1.073210 3.379830 2.760407 15 H 2.349240 2.694516 3.347079 1.073898 2.147453 16 H 2.444947 3.436706 3.961067 1.076132 2.121801 6 7 8 9 10 6 C 0.000000 7 H 4.159019 0.000000 8 H 3.316639 2.428445 0.000000 9 H 2.111746 4.142617 4.484956 0.000000 10 H 1.072924 4.307319 3.062835 3.054146 0.000000 11 H 1.076243 5.103871 4.176778 2.380275 1.818550 12 H 3.538174 1.803443 3.086830 2.975500 4.119164 13 H 2.463995 4.232335 2.418139 4.035110 2.523366 14 H 2.422670 3.760250 3.049458 2.946599 3.117057 15 H 2.734727 2.534186 2.869452 3.074389 2.619714 16 H 3.374586 2.672926 4.025735 2.433780 3.777914 11 12 13 14 15 11 H 0.000000 12 H 4.232409 0.000000 13 H 2.709929 3.790257 0.000000 14 H 2.590804 2.603388 1.796399 0.000000 15 H 3.786420 3.030998 4.049343 3.942761 0.000000 16 H 4.219350 2.472841 4.913596 4.106537 1.791559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451568 -0.678855 0.260766 2 6 0 1.299857 0.601128 -0.269302 3 6 0 0.369059 1.472045 0.259399 4 6 0 -0.341744 -1.460001 -0.270518 5 6 0 -1.294653 -0.601857 0.264810 6 6 0 -1.479390 0.671775 -0.247754 7 1 0 2.163901 -1.333804 -0.208668 8 1 0 1.677587 0.802552 -1.255963 9 1 0 -1.677529 -0.804702 1.248985 10 1 0 -1.384548 0.849550 -1.301588 11 1 0 -2.177758 1.306380 0.269796 12 1 0 1.296542 -0.877714 1.305293 13 1 0 0.240077 2.436010 -0.201081 14 1 0 0.185899 1.476849 1.316854 15 1 0 -0.111496 -1.439976 -1.319251 16 1 0 -0.240849 -2.440553 0.161220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6648831 3.8930138 2.4325111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8917772379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974939 -0.006765 0.002015 -0.222358 Ang= -25.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724538. 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(RHF) = -231.615829610 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010372147 -0.001087310 -0.002608365 2 6 0.003102608 0.005963529 0.001101382 3 6 0.001963622 0.000372740 0.014068415 4 6 -0.009075659 -0.002417499 -0.010950796 5 6 -0.001188260 -0.005674014 0.002350176 6 6 -0.004617726 0.005105323 -0.007435703 7 1 0.001353061 0.000731279 -0.003225332 8 1 -0.000460883 0.000006534 -0.002313950 9 1 -0.001754144 0.000365735 -0.000678324 10 1 -0.001043293 0.000304335 0.000765096 11 1 -0.001165078 -0.003499921 0.004339237 12 1 -0.003505932 -0.000658026 0.006557575 13 1 -0.001297605 0.000387341 0.001071610 14 1 0.000671624 0.000294391 -0.001866763 15 1 0.006222835 -0.000116018 -0.000173193 16 1 0.000422682 -0.000078418 -0.001001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.014068415 RMS 0.004263991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011834600 RMS 0.002510089 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 24 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12729 -0.00225 0.00884 0.01745 0.02089 Eigenvalues --- 0.02158 0.02357 0.02833 0.03241 0.03355 Eigenvalues --- 0.03690 0.04381 0.04763 0.06099 0.07304 Eigenvalues --- 0.08678 0.09232 0.09712 0.11488 0.11712 Eigenvalues --- 0.12401 0.12505 0.14504 0.15302 0.15604 Eigenvalues --- 0.16362 0.19454 0.27456 0.36031 0.36034 Eigenvalues --- 0.36047 0.36059 0.36061 0.36069 0.36096 Eigenvalues --- 0.36208 0.36367 0.36465 0.42784 0.43983 Eigenvalues --- 0.46936 0.498131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D20 D17 1 0.29047 0.27809 -0.25135 0.24884 0.23526 A25 D3 A16 D4 D36 1 -0.23152 0.20534 0.20401 0.18784 0.18560 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7658 Tangent TS vect // Eig F Eigenval 1 R1 0.03322 0.02584 -0.01303 0.04763 2 R2 -0.67049 0.45564 0.00022 -0.00225 3 R3 0.00164 0.00051 0.00034 0.00884 4 R4 0.00132 -0.00183 0.00198 0.01745 5 R5 -0.03399 -0.02103 -0.00054 0.02089 6 R6 -0.00003 -0.00236 0.00074 0.02158 7 R7 0.64714 -0.42783 -0.00022 0.02357 8 R8 -0.00180 0.00194 -0.00090 0.02833 9 R9 -0.00158 0.00051 -0.00409 0.03241 10 R10 -0.03313 -0.00454 -0.00108 0.03355 11 R11 -0.00156 0.00109 0.00142 0.03690 12 R12 -0.00180 0.00371 -0.00195 0.04381 13 R13 0.03348 0.00925 0.00536 -0.12729 14 R14 -0.00003 -0.00176 0.00288 0.06099 15 R15 0.00129 -0.00150 0.00435 0.07304 16 R16 0.00166 -0.00049 0.00659 0.08678 17 A1 0.07160 -0.03633 0.00644 0.09232 18 A2 -0.00219 -0.13447 0.00242 0.09712 19 A3 -0.01196 0.13099 0.00048 0.11488 20 A4 -0.01342 -0.02539 0.00210 0.11712 21 A5 0.00410 -0.03190 -0.00621 0.12401 22 A6 -0.01499 0.07352 -0.00238 0.12505 23 A7 0.00166 0.00554 0.00552 0.14504 24 A8 0.00636 -0.02283 -0.00347 0.15302 25 A9 -0.00931 0.01119 -0.00318 0.15604 26 A10 -0.07773 0.05113 0.00613 0.16362 27 A11 0.00334 0.13535 0.00184 0.19454 28 A12 0.01417 -0.10164 0.00247 0.27456 29 A13 0.01956 0.02230 0.00050 0.36031 30 A14 -0.00791 0.03906 -0.00014 0.36034 31 A15 0.01525 -0.09872 -0.00070 0.36047 32 A16 -0.07674 0.08341 0.00043 0.36059 33 A17 -0.00640 0.02564 0.00039 0.36061 34 A18 0.01890 -0.00197 0.00033 0.36069 35 A19 0.01225 -0.03736 0.00004 0.36096 36 A20 0.00628 0.09257 -0.00182 0.36208 37 A21 0.01470 -0.09755 -0.00021 0.36367 38 A22 -0.00024 0.00844 -0.00072 0.36465 39 A23 -0.00805 -0.01825 0.00179 0.42784 40 A24 0.00702 0.00069 0.00398 0.43983 41 A25 0.07194 -0.05298 0.00487 0.46936 42 A26 0.00663 0.01903 0.00346 0.49813 43 A27 -0.01279 -0.03157 0.000001000.00000 44 A28 -0.01530 0.04117 0.000001000.00000 45 A29 0.00001 -0.09006 0.000001000.00000 46 A30 -0.01505 0.06330 0.000001000.00000 47 D1 0.05452 -0.06621 0.000001000.00000 48 D2 0.06071 -0.04703 0.000001000.00000 49 D3 0.04708 -0.05012 0.000001000.00000 50 D4 0.05327 -0.03095 0.000001000.00000 51 D5 -0.01866 0.11594 0.000001000.00000 52 D6 -0.01247 0.13512 0.000001000.00000 53 D7 -0.00032 -0.06037 0.000001000.00000 54 D8 0.04018 -0.11023 0.000001000.00000 55 D9 0.08659 -0.24644 0.000001000.00000 56 D10 -0.08860 0.19478 0.000001000.00000 57 D11 -0.04810 0.14492 0.000001000.00000 58 D12 -0.00169 0.00870 0.000001000.00000 59 D13 -0.04016 0.13382 0.000001000.00000 60 D14 0.00034 0.08396 0.000001000.00000 61 D15 0.04675 -0.05226 0.000001000.00000 62 D16 0.06826 -0.04019 0.000001000.00000 63 D17 0.06153 -0.03499 0.000001000.00000 64 D18 -0.00477 0.11803 0.000001000.00000 65 D19 0.06497 -0.06541 0.000001000.00000 66 D20 0.05824 -0.06021 0.000001000.00000 67 D21 -0.00807 0.09281 0.000001000.00000 68 D22 -0.00034 -0.03489 0.000001000.00000 69 D23 0.03674 -0.11505 0.000001000.00000 70 D24 0.08693 -0.28629 0.000001000.00000 71 D25 -0.08617 0.22460 0.000001000.00000 72 D26 -0.04910 0.14443 0.000001000.00000 73 D27 0.00110 -0.02681 0.000001000.00000 74 D28 -0.03663 0.11877 0.000001000.00000 75 D29 0.00044 0.03860 0.000001000.00000 76 D30 0.05064 -0.13264 0.000001000.00000 77 D31 -0.06765 -0.00977 0.000001000.00000 78 D32 -0.06439 0.02269 0.000001000.00000 79 D33 0.00586 -0.13234 0.000001000.00000 80 D34 0.00912 -0.09989 0.000001000.00000 81 D35 -0.06104 -0.02260 0.000001000.00000 82 D36 -0.05778 0.00986 0.000001000.00000 83 D37 -0.05483 0.05049 0.000001000.00000 84 D38 0.01904 0.00582 0.000001000.00000 85 D39 -0.04448 0.05198 0.000001000.00000 86 D40 -0.06071 0.01497 0.000001000.00000 87 D41 0.01315 -0.02969 0.000001000.00000 88 D42 -0.05036 0.01647 0.000001000.00000 RFO step: Lambda0=5.096250183D-02 Lambda=-3.19323696D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.104 Iteration 1 RMS(Cart)= 0.04955843 RMS(Int)= 0.00130897 Iteration 2 RMS(Cart)= 0.00118699 RMS(Int)= 0.00068719 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00068719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.00320 0.00000 0.01748 0.01799 2.65167 R2 6.17374 -0.01183 0.00000 0.18680 0.18641 6.36015 R3 2.03244 0.00056 0.00000 0.00033 0.00033 2.03277 R4 2.03057 -0.00124 0.00000 -0.00117 -0.00117 2.02940 R5 2.60783 0.00259 0.00000 -0.01143 -0.01080 2.59702 R6 2.03245 -0.00023 0.00000 -0.00102 -0.00102 2.03143 R7 5.78853 0.00719 0.00000 -0.16440 -0.16503 5.62350 R8 2.03346 0.00031 0.00000 0.00073 0.00073 2.03419 R9 2.02807 0.00016 0.00000 0.00036 0.00036 2.02843 R10 2.62599 0.00329 0.00000 0.00432 0.00493 2.63092 R11 2.02937 -0.00030 0.00000 0.00047 0.00047 2.02984 R12 2.03360 0.00070 0.00000 0.00157 0.00157 2.03517 R13 2.61779 0.00199 0.00000 0.00000 0.00053 2.61832 R14 2.03208 0.00011 0.00000 -0.00058 -0.00058 2.03150 R15 2.02753 -0.00032 0.00000 -0.00064 -0.00064 2.02689 R16 2.03381 -0.00020 0.00000 -0.00060 -0.00060 2.03321 A1 1.00445 -0.00078 0.00000 -0.00828 -0.00790 0.99655 A2 2.05485 0.00183 0.00000 -0.05516 -0.05586 1.99899 A3 2.12231 -0.00328 0.00000 0.05246 0.05165 2.17397 A4 2.46228 -0.00200 0.00000 -0.01347 -0.01489 2.44739 A5 1.66934 0.00190 0.00000 -0.01807 -0.01682 1.65252 A6 1.99012 0.00057 0.00000 0.03281 0.03265 2.02277 A7 2.10287 0.00063 0.00000 0.00793 0.00879 2.11166 A8 2.07451 -0.00214 0.00000 -0.01387 -0.01437 2.06014 A9 2.06026 0.00170 0.00000 0.00738 0.00706 2.06732 A10 1.03113 -0.00613 0.00000 0.00132 0.00167 1.03280 A11 2.07402 0.00446 0.00000 0.06562 0.06582 2.13985 A12 2.08913 -0.00191 0.00000 -0.04151 -0.04178 2.04735 A13 2.42742 0.00151 0.00000 -0.00083 -0.00187 2.42555 A14 1.70635 0.00081 0.00000 0.02860 0.02902 1.73537 A15 1.97924 -0.00104 0.00000 -0.04234 -0.04216 1.93708 A16 1.04878 -0.00324 0.00000 0.03969 0.03979 1.08857 A17 1.67231 0.00180 0.00000 0.00006 0.00069 1.67301 A18 2.46709 0.00025 0.00000 0.00933 0.00657 2.47367 A19 2.10798 -0.00255 0.00000 -0.02267 -0.02343 2.08455 A20 2.06284 0.00216 0.00000 0.04277 0.04223 2.10507 A21 1.97000 -0.00016 0.00000 -0.04083 -0.04055 1.92945 A22 2.11377 0.00033 0.00000 0.00553 0.00656 2.12033 A23 2.07173 -0.00144 0.00000 -0.00975 -0.01017 2.06157 A24 2.05397 0.00129 0.00000 0.00374 0.00325 2.05722 A25 0.97963 -0.00342 0.00000 -0.03924 -0.03916 0.94047 A26 1.71336 0.00109 0.00000 0.01811 0.01850 1.73186 A27 2.42047 -0.00030 0.00000 -0.02516 -0.02682 2.39365 A28 2.09899 -0.00201 0.00000 0.01868 0.01839 2.11738 A29 2.03838 0.00470 0.00000 -0.03086 -0.03203 2.00635 A30 2.01749 -0.00144 0.00000 0.02729 0.02776 2.04526 D1 0.74577 0.00332 0.00000 -0.01887 -0.01952 0.72625 D2 -2.07006 0.00233 0.00000 -0.02516 -0.02589 -2.09595 D3 3.10226 0.00017 0.00000 -0.01520 -0.01439 3.08788 D4 0.28643 -0.00082 0.00000 -0.02149 -0.02076 0.26567 D5 -0.56793 -0.00146 0.00000 0.05662 0.05712 -0.51080 D6 2.89942 -0.00244 0.00000 0.05033 0.05075 2.95018 D7 3.13015 -0.00005 0.00000 -0.03396 -0.03422 3.09594 D8 1.01618 0.00236 0.00000 -0.05359 -0.05355 0.96263 D9 -1.52358 0.00403 0.00000 -0.11223 -0.11140 -1.63498 D10 1.46882 -0.00324 0.00000 0.06124 0.06052 1.52934 D11 -0.64516 -0.00083 0.00000 0.04161 0.04119 -0.60396 D12 3.09827 0.00084 0.00000 -0.01703 -0.01666 3.08161 D13 -0.98653 -0.00515 0.00000 0.04557 0.04508 -0.94145 D14 -3.10050 -0.00275 0.00000 0.02594 0.02575 -3.07476 D15 0.64293 -0.00108 0.00000 -0.03270 -0.03211 0.61082 D16 -0.77654 -0.00081 0.00000 -0.02452 -0.02370 -0.80024 D17 -3.08929 0.00000 0.00000 -0.00359 -0.00414 -3.09343 D18 0.63329 -0.00253 0.00000 0.04393 0.04380 0.67709 D19 2.04190 -0.00053 0.00000 -0.02216 -0.02121 2.02069 D20 -0.27086 0.00027 0.00000 -0.00123 -0.00165 -0.27250 D21 -2.83146 -0.00225 0.00000 0.04629 0.04629 -2.78517 D22 3.13948 -0.00032 0.00000 -0.02857 -0.02855 3.11094 D23 -1.00864 -0.00365 0.00000 -0.06499 -0.06468 -1.07332 D24 1.41477 0.00003 0.00000 -0.14210 -0.14228 1.27249 D25 -1.40488 -0.00044 0.00000 0.07695 0.07695 -1.32793 D26 0.73019 -0.00377 0.00000 0.04052 0.04081 0.77100 D27 -3.12959 -0.00009 0.00000 -0.03659 -0.03679 3.11681 D28 1.04375 0.00127 0.00000 0.03824 0.03812 1.08188 D29 -3.10437 -0.00206 0.00000 0.00181 0.00199 -3.10238 D30 -0.68096 0.00162 0.00000 -0.07530 -0.07561 -0.75657 D31 0.78026 0.00167 0.00000 0.00414 0.00326 0.78352 D32 -2.04077 0.00079 0.00000 0.00526 0.00403 -2.03674 D33 -0.58249 -0.00024 0.00000 -0.04110 -0.04091 -0.62340 D34 2.87966 -0.00112 0.00000 -0.03997 -0.04014 2.83952 D35 -3.13699 0.00079 0.00000 0.01037 0.01185 -3.12514 D36 0.32516 -0.00009 0.00000 0.01150 0.01262 0.33778 D37 -0.74496 -0.00230 0.00000 0.01129 0.01160 -0.73336 D38 0.63106 -0.00166 0.00000 -0.00670 -0.00677 0.62429 D39 -3.05594 0.00041 0.00000 0.03060 0.02911 -3.02683 D40 2.07922 -0.00192 0.00000 0.00778 0.00845 2.08767 D41 -2.82795 -0.00127 0.00000 -0.01021 -0.00991 -2.83786 D42 -0.23176 0.00079 0.00000 0.02709 0.02596 -0.20580 Item Value Threshold Converged? Maximum Force 0.011835 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.130195 0.001800 NO RMS Displacement 0.049583 0.001200 NO Predicted change in Energy= 8.452246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585404 0.128569 -0.482228 2 6 0 -1.175431 -0.512535 0.696704 3 6 0 -0.205691 0.037089 1.500557 4 6 0 0.156357 -0.099075 -1.450027 5 6 0 1.164097 0.504923 -0.703078 6 6 0 1.637591 -0.064957 0.467734 7 1 0 -2.311785 -0.417235 -1.058061 8 1 0 -1.401579 -1.557500 0.808513 9 1 0 1.362928 1.548056 -0.870466 10 1 0 1.721503 -1.128783 0.575747 11 1 0 2.335514 0.541546 1.017898 12 1 0 -1.567980 1.191356 -0.635411 13 1 0 0.159147 -0.452727 2.386962 14 1 0 -0.217074 1.102915 1.627341 15 1 0 0.118013 -1.170519 -1.515820 16 1 0 -0.190635 0.348573 -2.366030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403201 0.000000 3 C 2.417315 1.374286 0.000000 4 C 2.005539 2.559895 2.975830 0.000000 5 C 2.783913 2.909983 2.636511 1.392223 0.000000 6 C 3.365647 2.857595 2.115378 2.423433 1.385554 7 H 1.075693 2.092746 3.344932 2.519243 3.613605 8 H 2.131345 1.074986 2.109926 3.107277 3.622317 9 H 3.295199 3.625649 3.219524 2.122439 1.075026 10 H 3.692679 2.964223 2.434873 2.759301 2.148276 11 H 4.218355 3.679808 2.635367 3.354068 2.082142 12 H 1.073911 2.198151 2.783976 2.302640 2.817803 13 H 3.407875 2.154448 1.076448 3.853253 3.387530 14 H 2.696657 2.096237 1.073400 3.324819 2.774181 15 H 2.378565 2.645979 3.265216 1.074147 2.135871 16 H 2.354249 3.330416 3.879142 1.076965 2.150617 6 7 8 9 10 6 C 0.000000 7 H 4.248497 0.000000 8 H 3.402994 2.369130 0.000000 9 H 2.113772 4.171460 4.483966 0.000000 10 H 1.072583 4.409426 3.160952 3.063589 0.000000 11 H 1.075928 5.179407 4.291351 2.350512 1.833713 12 H 3.615375 1.821934 3.109471 2.961876 4.203647 13 H 2.453487 4.239687 2.479494 4.007875 2.485660 14 H 2.479596 3.729619 3.025118 2.988913 3.137579 15 H 2.732375 2.584744 2.803826 3.058913 2.635825 16 H 3.397593 2.607013 3.895795 2.467596 3.806955 11 12 13 14 15 11 H 0.000000 12 H 4.288700 0.000000 13 H 2.756717 3.849768 0.000000 14 H 2.683703 2.636820 1.771606 0.000000 15 H 3.777327 3.032515 3.968454 3.893617 0.000000 16 H 4.227249 2.366939 4.832738 4.064079 1.767982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563422 -0.490705 0.279006 2 6 0 1.217186 0.754702 -0.266937 3 6 0 0.168148 1.482914 0.240891 4 6 0 -0.114053 -1.431704 -0.289138 5 6 0 -1.206719 -0.766653 0.260474 6 6 0 -1.625055 0.461903 -0.224712 7 1 0 2.366181 -0.994026 -0.230269 8 1 0 1.575520 0.991668 -1.252351 9 1 0 -1.536626 -1.058464 1.241131 10 1 0 -1.571528 0.696042 -1.270058 11 1 0 -2.407015 0.932598 0.345029 12 1 0 1.410485 -0.769995 1.304624 13 1 0 -0.147256 2.419991 -0.184722 14 1 0 0.037780 1.481337 1.306344 15 1 0 0.065123 -1.368693 -1.346359 16 1 0 0.189757 -2.393198 0.089126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7862784 3.7844240 2.4193372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6460531341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997499 -0.006063 -0.003140 -0.070344 Ang= -8.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724467. 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(RHF) = -231.607131768 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023766620 -0.012671648 -0.000085909 2 6 0.005531386 0.006254574 0.008664744 3 6 -0.004375376 0.009994102 0.025058940 4 6 -0.016141766 -0.009516232 -0.022831103 5 6 -0.002122988 -0.003972877 0.003453011 6 6 -0.008208401 0.010675759 -0.019830112 7 1 0.001245277 0.004943250 -0.007426210 8 1 -0.000450417 -0.000465686 -0.003048799 9 1 -0.001118619 0.000885165 0.001054988 10 1 -0.000901340 0.001011788 0.000820444 11 1 -0.001529129 -0.005871835 0.008350074 12 1 -0.007489996 -0.000213249 0.011437136 13 1 -0.005862433 -0.005488779 -0.001048930 14 1 0.006018211 0.002337705 -0.004789948 15 1 0.003606918 -0.001167037 0.002357364 16 1 0.008032053 0.003265002 -0.002135692 ------------------------------------------------------------------- Cartesian Forces: Max 0.025058940 RMS 0.008798982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017692566 RMS 0.004047091 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12537 -0.00136 0.00902 0.01703 0.02072 Eigenvalues --- 0.02123 0.02304 0.02766 0.03121 0.03398 Eigenvalues --- 0.03619 0.04314 0.05036 0.06134 0.07195 Eigenvalues --- 0.08530 0.09390 0.09909 0.11414 0.11701 Eigenvalues --- 0.12520 0.12621 0.14515 0.15332 0.15631 Eigenvalues --- 0.16364 0.19489 0.27395 0.36034 0.36042 Eigenvalues --- 0.36049 0.36059 0.36062 0.36070 0.36097 Eigenvalues --- 0.36208 0.36367 0.36465 0.42851 0.43907 Eigenvalues --- 0.46996 0.497981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D20 A10 D17 1 0.28088 0.27045 0.25470 -0.24950 0.24358 A25 A16 D3 D36 D4 1 -0.22508 0.20621 0.20429 0.19129 0.18953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03441 0.14410 0.01060 -0.12537 2 R2 -0.68201 0.02402 0.00054 -0.00136 3 R3 0.00158 0.00226 0.00065 0.00902 4 R4 0.00120 0.00638 -0.00128 0.01703 5 R5 -0.03487 -0.12256 -0.00280 0.02072 6 R6 -0.00009 0.00077 -0.00235 0.02123 7 R7 0.63493 -0.00590 -0.00534 0.02304 8 R8 -0.00188 -0.00215 0.00684 0.02766 9 R9 -0.00172 -0.00340 0.01133 0.03121 10 R10 -0.03324 0.14054 -0.00523 0.03398 11 R11 -0.00169 0.00758 0.00321 0.03619 12 R12 -0.00186 0.00175 0.00218 0.04314 13 R13 0.03362 -0.12678 -0.02706 0.05036 14 R14 -0.00008 0.00012 -0.00081 0.06134 15 R15 0.00114 -0.00600 -0.00022 0.07195 16 R16 0.00159 -0.00312 0.01237 0.08530 17 A1 0.06833 0.17602 0.00643 0.09390 18 A2 -0.00169 -0.08226 0.00061 0.09909 19 A3 -0.00828 -0.01522 0.00117 0.11414 20 A4 -0.00967 0.00276 0.00484 0.11701 21 A5 0.00052 0.03044 -0.00211 0.12520 22 A6 -0.01401 -0.00979 -0.00308 0.12621 23 A7 0.00252 0.03703 -0.00073 0.14515 24 A8 0.00512 -0.02675 -0.00513 0.15332 25 A9 -0.01001 -0.00569 0.00113 0.15631 26 A10 -0.08298 -0.24950 0.00329 0.16364 27 A11 0.00588 0.11191 0.00345 0.19489 28 A12 0.01545 0.05565 -0.00185 0.27395 29 A13 0.02468 -0.05890 0.00037 0.36034 30 A14 -0.00914 0.02913 0.00209 0.36042 31 A15 0.01418 0.01114 -0.00234 0.36049 32 A16 -0.07957 0.20621 0.00015 0.36059 33 A17 -0.00828 0.02335 -0.00134 0.36062 34 A18 0.02494 -0.00252 0.00104 0.36070 35 A19 0.01284 -0.04465 0.00081 0.36097 36 A20 0.00872 -0.05947 -0.00117 0.36208 37 A21 0.01446 -0.03911 -0.00024 0.36367 38 A22 0.00103 0.01903 0.00009 0.36465 39 A23 -0.00941 -0.01222 -0.00141 0.42851 40 A24 0.00581 -0.00908 0.00027 0.43907 41 A25 0.06843 -0.22508 -0.00246 0.46996 42 A26 0.00658 0.03807 0.00486 0.49798 43 A27 -0.01063 -0.08842 0.000001000.00000 44 A28 -0.01500 0.03808 0.000001000.00000 45 A29 0.00131 0.10557 0.000001000.00000 46 A30 -0.01394 0.00835 0.000001000.00000 47 D1 0.04961 0.16416 0.000001000.00000 48 D2 0.05976 0.14940 0.000001000.00000 49 D3 0.03852 0.20429 0.000001000.00000 50 D4 0.04868 0.18953 0.000001000.00000 51 D5 -0.02397 -0.06415 0.000001000.00000 52 D6 -0.01382 -0.07891 0.000001000.00000 53 D7 -0.00194 0.07346 0.000001000.00000 54 D8 0.04039 -0.00613 0.000001000.00000 55 D9 0.08288 0.06830 0.000001000.00000 56 D10 -0.08764 0.00264 0.000001000.00000 57 D11 -0.04532 -0.07695 0.000001000.00000 58 D12 -0.00283 -0.00252 0.000001000.00000 59 D13 -0.04099 -0.04165 0.000001000.00000 60 D14 0.00134 -0.12124 0.000001000.00000 61 D15 0.04383 -0.04681 0.000001000.00000 62 D16 0.07242 0.06491 0.000001000.00000 63 D17 0.07105 0.24358 0.000001000.00000 64 D18 0.00288 -0.07663 0.000001000.00000 65 D19 0.06493 0.07603 0.000001000.00000 66 D20 0.06355 0.25470 0.000001000.00000 67 D21 -0.00461 -0.06551 0.000001000.00000 68 D22 -0.00022 0.06997 0.000001000.00000 69 D23 0.03384 -0.03235 0.000001000.00000 70 D24 0.08363 -0.07526 0.000001000.00000 71 D25 -0.08359 0.00513 0.000001000.00000 72 D26 -0.04953 -0.09719 0.000001000.00000 73 D27 0.00026 -0.14010 0.000001000.00000 74 D28 -0.03268 -0.00536 0.000001000.00000 75 D29 0.00138 -0.10768 0.000001000.00000 76 D30 0.05117 -0.15059 0.000001000.00000 77 D31 -0.07321 0.11217 0.000001000.00000 78 D32 -0.06510 0.12205 0.000001000.00000 79 D33 -0.00198 -0.08199 0.000001000.00000 80 D34 0.00612 -0.07211 0.000001000.00000 81 D35 -0.06987 0.18141 0.000001000.00000 82 D36 -0.06176 0.19129 0.000001000.00000 83 D37 -0.04986 0.11720 0.000001000.00000 84 D38 0.02633 -0.03618 0.000001000.00000 85 D39 -0.03440 0.28088 0.000001000.00000 86 D40 -0.06064 0.10677 0.000001000.00000 87 D41 0.01556 -0.04661 0.000001000.00000 88 D42 -0.04517 0.27045 0.000001000.00000 RFO step: Lambda0=8.900815789D-04 Lambda=-1.86112542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06372366 RMS(Int)= 0.00251696 Iteration 2 RMS(Cart)= 0.00249063 RMS(Int)= 0.00118413 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00118412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65167 0.00064 0.00000 -0.01967 -0.01956 2.63210 R2 6.36015 -0.01769 0.00000 -0.12964 -0.13011 6.23004 R3 2.03277 0.00063 0.00000 -0.00031 -0.00031 2.03246 R4 2.02940 -0.00196 0.00000 -0.00433 -0.00433 2.02507 R5 2.59702 -0.00265 0.00000 0.03115 0.03210 2.62913 R6 2.03143 0.00023 0.00000 0.00024 0.00024 2.03167 R7 5.62350 0.01753 0.00000 0.18872 0.18818 5.81169 R8 2.03419 -0.00035 0.00000 -0.00047 -0.00047 2.03372 R9 2.02843 0.00169 0.00000 0.00212 0.00212 2.03055 R10 2.63092 0.00568 0.00000 -0.01190 -0.01089 2.62003 R11 2.02984 0.00089 0.00000 -0.00265 -0.00265 2.02719 R12 2.03517 0.00059 0.00000 -0.00135 -0.00135 2.03382 R13 2.61832 -0.00145 0.00000 0.01881 0.01903 2.63735 R14 2.03150 0.00049 0.00000 0.00134 0.00134 2.03284 R15 2.02689 -0.00099 0.00000 0.00177 0.00177 2.02865 R16 2.03321 -0.00003 0.00000 -0.00086 -0.00086 2.03234 A1 0.99655 0.00310 0.00000 -0.01311 -0.01183 0.98472 A2 1.99899 0.00249 0.00000 0.07269 0.07255 2.07154 A3 2.17397 -0.00586 0.00000 -0.03936 -0.04005 2.13392 A4 2.44739 -0.00144 0.00000 -0.00871 -0.01050 2.43689 A5 1.65252 0.00111 0.00000 -0.03143 -0.03233 1.62018 A6 2.02277 0.00032 0.00000 -0.00638 -0.00769 2.01508 A7 2.11166 -0.00041 0.00000 0.01484 0.01491 2.12657 A8 2.06014 -0.00212 0.00000 -0.00741 -0.00898 2.05116 A9 2.06732 0.00263 0.00000 0.01470 0.01348 2.08080 A10 1.03280 -0.00570 0.00000 -0.03444 -0.03397 0.99883 A11 2.13985 0.00013 0.00000 -0.02753 -0.03030 2.10955 A12 2.04735 0.00207 0.00000 0.02506 0.02537 2.07271 A13 2.42555 0.00159 0.00000 -0.04032 -0.04180 2.38376 A14 1.73537 -0.00122 0.00000 0.04028 0.04028 1.77565 A15 1.93708 0.00105 0.00000 0.01919 0.02029 1.95737 A16 1.08857 -0.00213 0.00000 -0.06521 -0.06283 1.02574 A17 1.67301 0.00068 0.00000 -0.07661 -0.07597 1.59703 A18 2.47367 0.00168 0.00000 0.05920 0.05781 2.53148 A19 2.08455 -0.00077 0.00000 -0.00454 -0.00988 2.07466 A20 2.10507 -0.00120 0.00000 0.00868 0.01040 2.11547 A21 1.92945 0.00096 0.00000 0.04071 0.04056 1.97001 A22 2.12033 0.00051 0.00000 0.00764 0.00715 2.12748 A23 2.06157 -0.00031 0.00000 -0.00171 -0.00315 2.05842 A24 2.05722 0.00025 0.00000 0.01884 0.01720 2.07442 A25 0.94047 -0.00146 0.00000 -0.00211 -0.00313 0.93734 A26 1.73186 -0.00030 0.00000 0.03741 0.03855 1.77041 A27 2.39365 0.00079 0.00000 -0.02704 -0.02736 2.36629 A28 2.11738 -0.00325 0.00000 -0.01557 -0.01559 2.10179 A29 2.00635 0.00600 0.00000 0.01916 0.01998 2.02632 A30 2.04526 -0.00201 0.00000 -0.01301 -0.01339 2.03187 D1 0.72625 0.00473 0.00000 0.01413 0.01542 0.74167 D2 -2.09595 0.00393 0.00000 -0.06630 -0.06525 -2.16120 D3 3.08788 0.00186 0.00000 -0.02951 -0.02893 3.05895 D4 0.26567 0.00106 0.00000 -0.10994 -0.10960 0.15607 D5 -0.51080 -0.00532 0.00000 0.03822 0.03823 -0.47258 D6 2.95018 -0.00612 0.00000 -0.04221 -0.04244 2.90773 D7 3.09594 0.00147 0.00000 -0.05655 -0.05601 3.03992 D8 0.96263 0.00497 0.00000 -0.00896 -0.00839 0.95424 D9 -1.63498 0.00918 0.00000 -0.00696 -0.00704 -1.64202 D10 1.52934 -0.00742 0.00000 -0.16956 -0.16925 1.36009 D11 -0.60396 -0.00392 0.00000 -0.12197 -0.12163 -0.72559 D12 3.08161 0.00029 0.00000 -0.11997 -0.12028 2.96133 D13 -0.94145 -0.00804 0.00000 -0.07677 -0.07656 -1.01801 D14 -3.07476 -0.00454 0.00000 -0.02918 -0.02894 -3.10369 D15 0.61082 -0.00033 0.00000 -0.02718 -0.02758 0.58323 D16 -0.80024 0.00084 0.00000 -0.05916 -0.05915 -0.85939 D17 -3.09343 0.00081 0.00000 -0.00552 -0.00751 -3.10094 D18 0.67709 -0.00536 0.00000 -0.04288 -0.04307 0.63402 D19 2.02069 0.00079 0.00000 0.01766 0.01887 2.03956 D20 -0.27250 0.00076 0.00000 0.07130 0.07051 -0.20199 D21 -2.78517 -0.00541 0.00000 0.03394 0.03495 -2.75022 D22 3.11094 0.00128 0.00000 -0.08419 -0.08695 3.02398 D23 -1.07332 0.00042 0.00000 -0.03536 -0.03402 -1.10734 D24 1.27249 0.00606 0.00000 -0.01040 -0.01073 1.26175 D25 -1.32793 -0.00485 0.00000 -0.15028 -0.15148 -1.47941 D26 0.77100 -0.00571 0.00000 -0.10146 -0.09855 0.67246 D27 3.11681 -0.00006 0.00000 -0.07650 -0.07526 3.04155 D28 1.08188 -0.00248 0.00000 -0.09376 -0.09617 0.98570 D29 -3.10238 -0.00334 0.00000 -0.04493 -0.04324 3.13757 D30 -0.75657 0.00230 0.00000 -0.01997 -0.01995 -0.77652 D31 0.78352 0.00248 0.00000 0.01510 0.01373 0.79725 D32 -2.03674 0.00085 0.00000 -0.07597 -0.07672 -2.11346 D33 -0.62340 0.00251 0.00000 0.15532 0.15377 -0.46963 D34 2.83952 0.00088 0.00000 0.06425 0.06332 2.90284 D35 -3.12514 0.00396 0.00000 0.06298 0.06309 -3.06205 D36 0.33778 0.00233 0.00000 -0.02809 -0.02736 0.31042 D37 -0.73336 -0.00240 0.00000 -0.10634 -0.10720 -0.84056 D38 0.62429 -0.00113 0.00000 -0.03957 -0.04055 0.58374 D39 -3.02683 -0.00004 0.00000 -0.06214 -0.06217 -3.08900 D40 2.08767 -0.00088 0.00000 -0.01912 -0.01956 2.06812 D41 -2.83786 0.00039 0.00000 0.04766 0.04708 -2.79078 D42 -0.20580 0.00148 0.00000 0.02508 0.02546 -0.18033 Item Value Threshold Converged? Maximum Force 0.017693 0.000450 NO RMS Force 0.004047 0.000300 NO Maximum Displacement 0.183017 0.001800 NO RMS Displacement 0.063325 0.001200 NO Predicted change in Energy=-8.694374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576698 0.159390 -0.451009 2 6 0 -1.148089 -0.507943 0.693974 3 6 0 -0.179026 0.027724 1.536365 4 6 0 0.178917 -0.147843 -1.513097 5 6 0 1.101328 0.514965 -0.718037 6 6 0 1.582780 -0.037367 0.469776 7 1 0 -2.271225 -0.334588 -1.107046 8 1 0 -1.416758 -1.544027 0.795050 9 1 0 1.281433 1.556764 -0.916582 10 1 0 1.711749 -1.099065 0.562538 11 1 0 2.256809 0.578024 1.038647 12 1 0 -1.539910 1.226794 -0.538563 13 1 0 0.167437 -0.518038 2.396777 14 1 0 -0.164026 1.090001 1.697416 15 1 0 0.145254 -1.219656 -1.483719 16 1 0 -0.130403 0.254559 -2.462156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392847 0.000000 3 C 2.433203 1.391274 0.000000 4 C 2.074755 2.600342 3.075413 0.000000 5 C 2.714694 2.846049 2.638000 1.386462 0.000000 6 C 3.296795 2.780171 2.060536 2.432040 1.395624 7 H 1.075531 2.129592 3.390603 2.490572 3.499598 8 H 2.116571 1.075114 2.133525 3.134175 3.587428 9 H 3.215327 3.572041 3.238496 2.115906 1.075733 10 H 3.663997 2.923247 2.406870 2.750029 2.148856 11 H 4.134018 3.590467 2.546340 3.369854 2.103581 12 H 1.071621 2.163789 2.755921 2.407012 2.741359 13 H 3.407463 2.151801 1.076198 3.927377 3.411937 14 H 2.734485 2.128074 1.074521 3.457927 2.786790 15 H 2.435853 2.630897 3.283599 1.072744 2.123501 16 H 2.479020 3.402683 4.005245 1.076252 2.151028 6 7 8 9 10 6 C 0.000000 7 H 4.174693 0.000000 8 H 3.372396 2.410566 0.000000 9 H 2.134023 4.029252 4.452508 0.000000 10 H 1.073518 4.385889 3.168535 3.070244 0.000000 11 H 1.075470 5.093128 4.249416 2.394204 1.826581 12 H 3.516539 1.815464 3.077522 2.865616 4.146726 13 H 2.438765 4.272880 2.475451 4.064989 2.467169 14 H 2.414413 3.786126 3.053147 3.023277 3.098142 15 H 2.698227 2.600885 2.781706 3.053040 2.579849 16 H 3.408290 2.601257 3.936878 2.465323 3.791384 11 12 13 14 15 11 H 0.000000 12 H 4.162159 0.000000 13 H 2.722378 3.817813 0.000000 14 H 2.560574 2.628949 1.784590 0.000000 15 H 3.748686 3.117405 3.943477 3.943322 0.000000 16 H 4.249592 2.575298 4.928980 4.242774 1.790708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531924 -0.504398 0.317896 2 6 0 1.208971 0.710171 -0.282559 3 6 0 0.186683 1.519813 0.202260 4 6 0 -0.178897 -1.488478 -0.321860 5 6 0 -1.172430 -0.739433 0.289777 6 6 0 -1.562597 0.507851 -0.199936 7 1 0 2.278680 -1.125994 -0.143343 8 1 0 1.614454 0.904982 -1.259034 9 1 0 -1.492001 -1.033934 1.273823 10 1 0 -1.547859 0.706569 -1.254798 11 1 0 -2.306201 1.030410 0.375061 12 1 0 1.352216 -0.694452 1.357106 13 1 0 -0.074262 2.437419 -0.295845 14 1 0 0.032043 1.577080 1.264052 15 1 0 -0.002352 -1.355803 -1.371626 16 1 0 0.063349 -2.479433 0.021131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080706 3.9226628 2.4426277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6649753096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.008195 -0.001126 0.013101 Ang= 1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724523. 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(RHF) = -231.613411191 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016637321 -0.013744121 0.004310579 2 6 -0.010559333 0.007976538 0.004881248 3 6 0.006274002 0.004099093 0.005721536 4 6 0.003197588 0.001478407 -0.003169596 5 6 0.007717268 -0.008032196 -0.013402292 6 6 -0.019079535 0.008840098 -0.008435924 7 1 -0.002089889 0.002324531 0.001128940 8 1 0.003778954 -0.001149128 -0.001714228 9 1 -0.001323930 0.000540709 0.002875596 10 1 0.001093355 0.001070937 -0.000840224 11 1 -0.000298973 -0.004323538 0.005009718 12 1 -0.002256305 0.000317717 0.003973907 13 1 -0.005797324 -0.002653448 0.000250836 14 1 0.000529214 0.000574931 -0.002412516 15 1 0.000331745 -0.000794902 0.000324444 16 1 0.001845843 0.003474371 0.001497975 ------------------------------------------------------------------- Cartesian Forces: Max 0.019079535 RMS 0.006098413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703703 RMS 0.003003144 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12942 0.00505 0.00899 0.01935 0.02125 Eigenvalues --- 0.02157 0.02270 0.02728 0.02957 0.03437 Eigenvalues --- 0.03640 0.04415 0.05048 0.06127 0.07412 Eigenvalues --- 0.08612 0.09611 0.09740 0.11728 0.12030 Eigenvalues --- 0.12621 0.12758 0.14388 0.15658 0.16001 Eigenvalues --- 0.16501 0.19767 0.27384 0.36034 0.36042 Eigenvalues --- 0.36050 0.36060 0.36063 0.36070 0.36098 Eigenvalues --- 0.36213 0.36367 0.36465 0.42753 0.43981 Eigenvalues --- 0.47165 0.503901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D17 D4 1 0.29141 0.24903 -0.23698 0.23525 0.23388 D3 D20 A25 A16 D36 1 0.21661 0.21623 -0.21366 0.20131 0.19122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03518 0.14599 -0.00746 -0.12942 2 R2 -0.67134 0.00808 0.00407 0.00505 3 R3 0.00163 0.00267 0.00044 0.00899 4 R4 0.00123 0.00755 -0.00626 0.01935 5 R5 -0.03205 -0.12577 -0.00100 0.02125 6 R6 -0.00005 0.00083 0.00402 0.02157 7 R7 0.64564 -0.02150 -0.00346 0.02270 8 R8 -0.00181 -0.00186 0.00134 0.02728 9 R9 -0.00157 -0.00406 0.00889 0.02957 10 R10 -0.03662 0.14309 0.00019 0.03437 11 R11 -0.00161 0.00768 -0.00141 0.03640 12 R12 -0.00181 0.00234 0.00694 0.04415 13 R13 0.03241 -0.12790 -0.01050 0.05048 14 R14 -0.00003 -0.00006 0.00123 0.06127 15 R15 0.00128 -0.00582 -0.00167 0.07412 16 R16 0.00163 -0.00265 0.00272 0.08612 17 A1 0.07019 0.17354 -0.00064 0.09611 18 A2 0.00188 -0.08426 0.00237 0.09740 19 A3 -0.00750 -0.00859 -0.00252 0.11728 20 A4 -0.01546 0.00308 -0.00100 0.12030 21 A5 0.00161 0.05274 0.00135 0.12621 22 A6 -0.01476 -0.00940 -0.00192 0.12758 23 A7 -0.00098 0.02708 -0.00310 0.14388 24 A8 0.00395 -0.02117 -0.00174 0.15658 25 A9 -0.00363 -0.00920 -0.00099 0.16001 26 A10 -0.07810 -0.23698 0.00512 0.16501 27 A11 0.00079 0.10017 -0.00699 0.19767 28 A12 0.01631 0.05152 -0.00314 0.27384 29 A13 0.02116 -0.03612 0.00015 0.36034 30 A14 -0.00992 0.00421 0.00148 0.36042 31 A15 0.01517 0.01205 -0.00011 0.36050 32 A16 -0.07461 0.20131 0.00039 0.36060 33 A17 -0.00870 0.05057 -0.00010 0.36063 34 A18 0.02235 -0.02350 -0.00002 0.36070 35 A19 0.00714 -0.01587 -0.00043 0.36098 36 A20 0.00922 -0.07584 0.00037 0.36213 37 A21 0.01444 -0.03616 0.00007 0.36367 38 A22 0.00273 0.01508 -0.00025 0.36465 39 A23 -0.00545 -0.01147 -0.00257 0.42753 40 A24 0.00175 -0.01174 -0.00646 0.43981 41 A25 0.06923 -0.21366 -0.00838 0.47165 42 A26 0.01063 0.01064 -0.01269 0.50390 43 A27 -0.01435 -0.05923 0.000001000.00000 44 A28 -0.01526 0.04085 0.000001000.00000 45 A29 0.00200 0.10960 0.000001000.00000 46 A30 -0.01493 0.00506 0.000001000.00000 47 D1 0.05725 0.15655 0.000001000.00000 48 D2 0.06087 0.17382 0.000001000.00000 49 D3 0.04705 0.21661 0.000001000.00000 50 D4 0.05068 0.23388 0.000001000.00000 51 D5 -0.01690 -0.09117 0.000001000.00000 52 D6 -0.01327 -0.07390 0.000001000.00000 53 D7 0.00214 0.10041 0.000001000.00000 54 D8 0.04170 0.01782 0.000001000.00000 55 D9 0.08455 0.10330 0.000001000.00000 56 D10 -0.08721 0.04716 0.000001000.00000 57 D11 -0.04765 -0.03543 0.000001000.00000 58 D12 -0.00479 0.05005 0.000001000.00000 59 D13 -0.04013 -0.03031 0.000001000.00000 60 D14 -0.00057 -0.11290 0.000001000.00000 61 D15 0.04228 -0.02742 0.000001000.00000 62 D16 0.06840 0.09676 0.000001000.00000 63 D17 0.06266 0.23525 0.000001000.00000 64 D18 -0.00292 -0.07537 0.000001000.00000 65 D19 0.06573 0.07773 0.000001000.00000 66 D20 0.05998 0.21623 0.000001000.00000 67 D21 -0.00560 -0.09439 0.000001000.00000 68 D22 -0.00727 0.11351 0.000001000.00000 69 D23 0.03501 -0.01559 0.000001000.00000 70 D24 0.08388 -0.02929 0.000001000.00000 71 D25 -0.08895 0.05763 0.000001000.00000 72 D26 -0.04667 -0.07148 0.000001000.00000 73 D27 0.00220 -0.08518 0.000001000.00000 74 D28 -0.04004 0.03279 0.000001000.00000 75 D29 0.00224 -0.09631 0.000001000.00000 76 D30 0.05111 -0.11001 0.000001000.00000 77 D31 -0.07164 0.11421 0.000001000.00000 78 D32 -0.06699 0.15630 0.000001000.00000 79 D33 0.00360 -0.12398 0.000001000.00000 80 D34 0.00825 -0.08189 0.000001000.00000 81 D35 -0.06403 0.14913 0.000001000.00000 82 D36 -0.05938 0.19122 0.000001000.00000 83 D37 -0.05862 0.14971 0.000001000.00000 84 D38 0.01778 -0.01897 0.000001000.00000 85 D39 -0.04232 0.29141 0.000001000.00000 86 D40 -0.06422 0.10732 0.000001000.00000 87 D41 0.01217 -0.06136 0.000001000.00000 88 D42 -0.04793 0.24903 0.000001000.00000 RFO step: Lambda0=4.289748492D-04 Lambda=-9.62046183D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.05341134 RMS(Int)= 0.00316507 Iteration 2 RMS(Cart)= 0.00403941 RMS(Int)= 0.00093847 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00093846 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 -0.00886 0.00000 -0.00797 -0.00719 2.62492 R2 6.23004 -0.00858 0.00000 -0.22437 -0.22492 6.00512 R3 2.03246 -0.00041 0.00000 -0.00005 -0.00005 2.03241 R4 2.02507 -0.00009 0.00000 0.00429 0.00429 2.02936 R5 2.62913 -0.00155 0.00000 0.00337 0.00433 2.63345 R6 2.03167 0.00000 0.00000 0.00054 0.00054 2.03221 R7 5.81169 0.00970 0.00000 0.11915 0.11816 5.92985 R8 2.03372 -0.00032 0.00000 0.00025 0.00025 2.03397 R9 2.03055 0.00021 0.00000 -0.00219 -0.00219 2.02836 R10 2.62003 -0.00959 0.00000 -0.00314 -0.00220 2.61784 R11 2.02719 0.00079 0.00000 0.00061 0.00061 2.02780 R12 2.03382 -0.00055 0.00000 -0.00112 -0.00112 2.03270 R13 2.63735 -0.00383 0.00000 -0.00708 -0.00626 2.63108 R14 2.03284 -0.00023 0.00000 -0.00013 -0.00013 2.03271 R15 2.02865 -0.00100 0.00000 0.00155 0.00155 2.03020 R16 2.03234 -0.00001 0.00000 0.00033 0.00033 2.03267 A1 0.98472 0.00112 0.00000 0.01308 0.01356 0.99828 A2 2.07154 0.00184 0.00000 0.02232 0.02083 2.09238 A3 2.13392 -0.00331 0.00000 -0.03970 -0.04179 2.09213 A4 2.43689 0.00180 0.00000 0.02196 0.02093 2.45783 A5 1.62018 -0.00074 0.00000 0.03562 0.03695 1.65713 A6 2.01508 -0.00008 0.00000 -0.02230 -0.02459 1.99050 A7 2.12657 -0.00024 0.00000 -0.01217 -0.01138 2.11519 A8 2.05116 0.00105 0.00000 0.01428 0.01300 2.06416 A9 2.08080 -0.00112 0.00000 -0.01308 -0.01386 2.06694 A10 0.99883 0.00629 0.00000 -0.00446 -0.00394 0.99489 A11 2.10955 -0.00586 0.00000 -0.03131 -0.03060 2.07895 A12 2.07271 0.00106 0.00000 0.00186 0.00148 2.07419 A13 2.38376 -0.00036 0.00000 0.03023 0.03038 2.41414 A14 1.77565 -0.00255 0.00000 -0.03707 -0.03749 1.73816 A15 1.95737 0.00278 0.00000 0.02808 0.02785 1.98522 A16 1.02574 0.00027 0.00000 -0.01808 -0.01804 1.00770 A17 1.59703 -0.00096 0.00000 0.04865 0.04906 1.64609 A18 2.53148 0.00026 0.00000 -0.04500 -0.04603 2.48545 A19 2.07466 -0.00007 0.00000 -0.00475 -0.00453 2.07014 A20 2.11547 -0.00098 0.00000 -0.02217 -0.02439 2.09108 A21 1.97001 0.00112 0.00000 0.02112 0.02216 1.99218 A22 2.12748 -0.00162 0.00000 -0.02185 -0.02113 2.10635 A23 2.05842 0.00245 0.00000 0.00755 0.00594 2.06435 A24 2.07442 -0.00138 0.00000 -0.00088 -0.00240 2.07202 A25 0.93734 0.00922 0.00000 0.04793 0.04813 0.98548 A26 1.77041 -0.00235 0.00000 -0.03913 -0.03912 1.73129 A27 2.36629 0.00000 0.00000 0.04543 0.04300 2.40929 A28 2.10179 -0.00044 0.00000 -0.01266 -0.01245 2.08934 A29 2.02632 -0.00248 0.00000 0.03912 0.03656 2.06289 A30 2.03187 0.00026 0.00000 -0.03424 -0.03318 1.99869 D1 0.74167 -0.00041 0.00000 0.01670 0.01616 0.75784 D2 -2.16120 0.00118 0.00000 0.07059 0.07049 -2.09071 D3 3.05895 0.00118 0.00000 0.03605 0.03577 3.09472 D4 0.15607 0.00277 0.00000 0.08994 0.09009 0.24616 D5 -0.47258 -0.00345 0.00000 -0.08671 -0.08577 -0.55835 D6 2.90773 -0.00186 0.00000 -0.03281 -0.03145 2.87629 D7 3.03992 0.00138 0.00000 0.05627 0.05505 3.09498 D8 0.95424 0.00191 0.00000 0.05238 0.05206 1.00630 D9 -1.64202 0.00664 0.00000 0.13446 0.13544 -1.50658 D10 1.36009 -0.00190 0.00000 0.01709 0.01611 1.37620 D11 -0.72559 -0.00137 0.00000 0.01319 0.01311 -0.71248 D12 2.96133 0.00336 0.00000 0.09528 0.09650 3.05783 D13 -1.01801 -0.00278 0.00000 -0.02889 -0.03021 -1.04822 D14 -3.10369 -0.00225 0.00000 -0.03278 -0.03321 -3.13690 D15 0.58323 0.00248 0.00000 0.04930 0.05017 0.63341 D16 -0.85939 0.00068 0.00000 0.05228 0.05283 -0.80656 D17 -3.10094 -0.00251 0.00000 0.00577 0.00586 -3.09508 D18 0.63402 0.00033 0.00000 -0.00106 -0.00101 0.63301 D19 2.03956 -0.00065 0.00000 0.00111 0.00198 2.04154 D20 -0.20199 -0.00384 0.00000 -0.04540 -0.04499 -0.24698 D21 -2.75022 -0.00100 0.00000 -0.05223 -0.05185 -2.80207 D22 3.02398 0.00146 0.00000 0.05589 0.05667 3.08065 D23 -1.10734 0.00195 0.00000 0.02226 0.02276 -1.08458 D24 1.26175 0.00292 0.00000 0.10422 0.10383 1.36558 D25 -1.47941 -0.00135 0.00000 -0.00897 -0.00871 -1.48812 D26 0.67246 -0.00086 0.00000 -0.04261 -0.04262 0.62983 D27 3.04155 0.00011 0.00000 0.03936 0.03845 3.08000 D28 0.98570 -0.00080 0.00000 0.03042 0.03074 1.01645 D29 3.13757 -0.00030 0.00000 -0.00322 -0.00316 3.13440 D30 -0.77652 0.00067 0.00000 0.07875 0.07791 -0.69862 D31 0.79725 -0.00332 0.00000 -0.02967 -0.02910 0.76815 D32 -2.11346 -0.00043 0.00000 0.04570 0.04559 -2.06787 D33 -0.46963 -0.00224 0.00000 -0.08769 -0.08757 -0.55720 D34 2.90284 0.00065 0.00000 -0.01232 -0.01288 2.88996 D35 -3.06205 -0.00273 0.00000 -0.08232 -0.08092 3.14022 D36 0.31042 0.00016 0.00000 -0.00695 -0.00623 0.30419 D37 -0.84056 0.00026 0.00000 0.03687 0.03677 -0.80379 D38 0.58374 0.00376 0.00000 0.02522 0.02514 0.60887 D39 -3.08900 -0.00145 0.00000 0.00012 -0.00234 -3.09134 D40 2.06812 -0.00216 0.00000 -0.03813 -0.03719 2.03092 D41 -2.79078 0.00133 0.00000 -0.04978 -0.04883 -2.83960 D42 -0.18033 -0.00387 0.00000 -0.07488 -0.07630 -0.25663 Item Value Threshold Converged? Maximum Force 0.009704 0.000450 NO RMS Force 0.003003 0.000300 NO Maximum Displacement 0.186057 0.001800 NO RMS Displacement 0.055176 0.001200 NO Predicted change in Energy=-5.540354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522518 0.115189 -0.450907 2 6 0 -1.122410 -0.506396 0.725100 3 6 0 -0.168432 0.073221 1.559360 4 6 0 0.180340 -0.130529 -1.552476 5 6 0 1.105110 0.511443 -0.745180 6 6 0 1.518251 -0.060115 0.455303 7 1 0 -2.228171 -0.371056 -1.100779 8 1 0 -1.344914 -1.551062 0.850201 9 1 0 1.279778 1.560703 -0.905175 10 1 0 1.613292 -1.127491 0.531954 11 1 0 2.201925 0.494407 1.073448 12 1 0 -1.539853 1.187308 -0.510062 13 1 0 0.148757 -0.457661 2.440292 14 1 0 -0.158192 1.140723 1.670920 15 1 0 0.166510 -1.203432 -1.565176 16 1 0 -0.129903 0.324441 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389045 0.000000 3 C 2.424146 1.393564 0.000000 4 C 2.042928 2.650620 3.137941 0.000000 5 C 2.673583 2.856496 2.669242 1.385300 0.000000 6 C 3.177770 2.691663 2.020301 2.413740 1.392309 7 H 1.075506 2.138892 3.393559 2.462276 3.466413 8 H 2.121514 1.075400 2.127278 3.180750 3.577959 9 H 3.185707 3.563874 3.222397 2.118496 1.075664 10 H 3.513343 2.811962 2.381556 2.718848 2.139025 11 H 4.042145 3.489148 2.456033 3.372362 2.123841 12 H 1.073889 2.137408 2.721119 2.404659 2.740056 13 H 3.388267 2.135445 1.076330 4.006271 3.464247 14 H 2.723096 2.130092 1.073364 3.481517 2.798118 15 H 2.415196 2.718922 3.391865 1.073067 2.119943 16 H 2.467011 3.453335 4.043842 1.075661 2.134866 6 7 8 9 10 6 C 0.000000 7 H 4.068630 0.000000 8 H 3.252166 2.445175 0.000000 9 H 2.129512 4.009445 4.433219 0.000000 10 H 1.074337 4.242033 3.005275 3.066424 0.000000 11 H 1.075643 5.010193 4.100469 2.429463 1.808385 12 H 3.440929 1.803115 3.063819 2.871560 4.048014 13 H 2.444123 4.265732 2.440280 4.067573 2.497056 14 H 2.393782 3.775262 3.054111 2.980000 3.095188 15 H 2.686394 2.577404 2.870418 3.052115 2.548902 16 H 3.385217 2.603655 4.007571 2.446337 3.767965 11 12 13 14 15 11 H 0.000000 12 H 4.121713 0.000000 13 H 2.643897 3.776495 0.000000 14 H 2.518898 2.582216 1.800272 0.000000 15 H 3.740041 3.120990 4.074342 4.009090 0.000000 16 H 4.250689 2.568916 4.986387 4.227068 1.803537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194616 -1.010887 0.285480 2 6 0 1.379446 0.243835 -0.281051 3 6 0 0.735588 1.368774 0.230789 4 6 0 -0.735641 -1.353703 -0.289098 5 6 0 -1.373281 -0.266610 0.285968 6 6 0 -1.199069 1.014417 -0.230894 7 1 0 1.667674 -1.871657 -0.152703 8 1 0 1.798598 0.299460 -1.269839 9 1 0 -1.762944 -0.373136 1.282896 10 1 0 -1.083742 1.149971 -1.290387 11 1 0 -1.675263 1.835624 0.274937 12 1 0 1.014469 -1.100137 1.340382 13 1 0 0.868691 2.317197 -0.260397 14 1 0 0.596192 1.447521 1.292146 15 1 0 -0.554404 -1.342725 -1.346692 16 1 0 -0.879220 -2.337077 0.122493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675766 4.0386785 2.4712082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5995608784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982111 0.004559 0.002240 0.188232 Ang= 21.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724663. 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(RHF) = -231.618601528 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004704633 -0.004017574 0.003584189 2 6 -0.007422189 0.003468957 0.002341146 3 6 0.002371143 -0.000921485 -0.003048458 4 6 0.003047562 0.002245759 -0.000564387 5 6 0.004115094 -0.003195179 -0.005484755 6 6 -0.006930135 0.003757558 0.001898995 7 1 -0.000971464 -0.000498842 0.001577436 8 1 0.001920217 -0.000683538 -0.001436890 9 1 -0.000524823 0.000122148 0.001371956 10 1 0.001004109 0.000580672 -0.001450007 11 1 0.001127710 -0.001552083 0.000490749 12 1 -0.000136923 -0.000326920 0.001012363 13 1 -0.001987966 0.000176374 0.000383626 14 1 0.000284613 0.000776587 -0.000338242 15 1 -0.000948963 -0.000503030 -0.000597530 16 1 0.000347381 0.000570598 0.000259809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007422189 RMS 0.002519351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007137869 RMS 0.001533692 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13155 0.00665 0.00936 0.01883 0.02136 Eigenvalues --- 0.02166 0.02388 0.02785 0.03285 0.03343 Eigenvalues --- 0.03739 0.04484 0.05112 0.06047 0.07468 Eigenvalues --- 0.08669 0.09183 0.09709 0.11663 0.12001 Eigenvalues --- 0.12549 0.12584 0.14809 0.15422 0.15738 Eigenvalues --- 0.16724 0.19793 0.27567 0.36034 0.36045 Eigenvalues --- 0.36050 0.36061 0.36064 0.36070 0.36099 Eigenvalues --- 0.36213 0.36367 0.36465 0.42773 0.44125 Eigenvalues --- 0.47453 0.503691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 A10 D4 D17 1 0.30423 0.26884 -0.23288 0.23265 0.22620 A25 D3 A16 D20 D36 1 -0.22207 0.21324 0.20992 0.20478 0.19295 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03372 0.14790 -0.00671 -0.13155 2 R2 -0.66118 0.05684 0.00148 0.00665 3 R3 0.00171 0.00252 0.00016 0.00936 4 R4 0.00140 0.00722 -0.00301 0.01883 5 R5 -0.03180 -0.12930 0.00091 0.02136 6 R6 -0.00001 0.00072 0.00158 0.02166 7 R7 0.65639 -0.05628 0.00079 0.02388 8 R8 -0.00174 -0.00183 -0.00115 0.02785 9 R9 -0.00146 -0.00419 -0.00162 0.03285 10 R10 -0.03421 0.14123 -0.00076 0.03343 11 R11 -0.00146 0.00758 -0.00038 0.03739 12 R12 -0.00174 0.00269 0.00189 0.04484 13 R13 0.03205 -0.13026 0.00201 0.05112 14 R14 0.00000 0.00004 0.00057 0.06047 15 R15 0.00141 -0.00639 -0.00005 0.07468 16 R16 0.00171 -0.00259 0.00032 0.08669 17 A1 0.07226 0.17197 -0.00017 0.09183 18 A2 -0.00106 -0.09858 0.00077 0.09709 19 A3 -0.01156 -0.01625 -0.00114 0.11663 20 A4 -0.01747 0.00109 -0.00136 0.12001 21 A5 0.00656 0.05624 0.00117 0.12549 22 A6 -0.01536 -0.01481 0.00071 0.12584 23 A7 -0.00095 0.02619 0.00363 0.14809 24 A8 0.00644 -0.02149 -0.00052 0.15422 25 A9 -0.00562 -0.00925 -0.00093 0.15738 26 A10 -0.07377 -0.23288 0.00237 0.16724 27 A11 0.00043 0.10855 -0.00362 0.19793 28 A12 0.01570 0.04478 -0.00184 0.27567 29 A13 0.01782 -0.04043 0.00007 0.36034 30 A14 -0.01017 0.00966 -0.00100 0.36045 31 A15 0.01588 0.00802 -0.00027 0.36050 32 A16 -0.07316 0.20992 -0.00036 0.36061 33 A17 -0.00853 0.05186 -0.00048 0.36064 34 A18 0.01826 -0.01803 0.00011 0.36070 35 A19 0.01127 -0.01555 0.00017 0.36099 36 A20 0.00444 -0.07134 0.00027 0.36213 37 A21 0.01530 -0.04503 0.00013 0.36367 38 A22 0.00102 0.01247 -0.00016 0.36465 39 A23 -0.00714 -0.00922 -0.00273 0.42773 40 A24 0.00577 -0.01239 -0.00113 0.44125 41 A25 0.07242 -0.22207 -0.00705 0.47453 42 A26 0.00959 0.01743 -0.00565 0.50369 43 A27 -0.01676 -0.06731 0.000001000.00000 44 A28 -0.01471 0.04311 0.000001000.00000 45 A29 0.00008 0.10634 0.000001000.00000 46 A30 -0.01569 0.01188 0.000001000.00000 47 D1 0.06170 0.14775 0.000001000.00000 48 D2 0.06314 0.16717 0.000001000.00000 49 D3 0.05387 0.21324 0.000001000.00000 50 D4 0.05531 0.23265 0.000001000.00000 51 D5 -0.01199 -0.07583 0.000001000.00000 52 D6 -0.01055 -0.05642 0.000001000.00000 53 D7 0.00250 0.08636 0.000001000.00000 54 D8 0.04066 0.00319 0.000001000.00000 55 D9 0.08743 0.05999 0.000001000.00000 56 D10 -0.08665 0.05278 0.000001000.00000 57 D11 -0.04849 -0.03039 0.000001000.00000 58 D12 -0.00172 0.02641 0.000001000.00000 59 D13 -0.03874 -0.02678 0.000001000.00000 60 D14 -0.00058 -0.10996 0.000001000.00000 61 D15 0.04619 -0.05316 0.000001000.00000 62 D16 0.06350 0.09655 0.000001000.00000 63 D17 0.05491 0.22620 0.000001000.00000 64 D18 -0.00900 -0.07228 0.000001000.00000 65 D19 0.06402 0.07512 0.000001000.00000 66 D20 0.05544 0.20478 0.000001000.00000 67 D21 -0.00847 -0.09371 0.000001000.00000 68 D22 -0.00322 0.11770 0.000001000.00000 69 D23 0.03811 0.00060 0.000001000.00000 70 D24 0.08675 -0.02540 0.000001000.00000 71 D25 -0.08813 0.06704 0.000001000.00000 72 D26 -0.04680 -0.05005 0.000001000.00000 73 D27 0.00184 -0.07605 0.000001000.00000 74 D28 -0.04029 0.03344 0.000001000.00000 75 D29 0.00104 -0.08366 0.000001000.00000 76 D30 0.04968 -0.10966 0.000001000.00000 77 D31 -0.06468 0.12010 0.000001000.00000 78 D32 -0.06439 0.15590 0.000001000.00000 79 D33 0.00872 -0.11519 0.000001000.00000 80 D34 0.00901 -0.07938 0.000001000.00000 81 D35 -0.05683 0.15715 0.000001000.00000 82 D36 -0.05653 0.19295 0.000001000.00000 83 D37 -0.06204 0.14952 0.000001000.00000 84 D38 0.01191 -0.01107 0.000001000.00000 85 D39 -0.05145 0.30423 0.000001000.00000 86 D40 -0.06456 0.11412 0.000001000.00000 87 D41 0.00940 -0.04646 0.000001000.00000 88 D42 -0.05397 0.26884 0.000001000.00000 RFO step: Lambda0=3.414300820D-04 Lambda=-1.62251641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03061293 RMS(Int)= 0.00060235 Iteration 2 RMS(Cart)= 0.00058449 RMS(Int)= 0.00032611 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62492 -0.00714 0.00000 -0.00255 -0.00235 2.62257 R2 6.00512 -0.00003 0.00000 -0.05521 -0.05544 5.94968 R3 2.03241 -0.00009 0.00000 0.00075 0.00075 2.03316 R4 2.02936 -0.00038 0.00000 0.00095 0.00095 2.03030 R5 2.63345 -0.00212 0.00000 -0.00937 -0.00909 2.62436 R6 2.03221 0.00010 0.00000 0.00068 0.00068 2.03290 R7 5.92985 0.00301 0.00000 0.02005 0.01986 5.94971 R8 2.03397 -0.00036 0.00000 -0.00072 -0.00072 2.03325 R9 2.02836 0.00074 0.00000 0.00132 0.00132 2.02969 R10 2.61784 -0.00290 0.00000 0.00982 0.01010 2.62794 R11 2.02780 0.00052 0.00000 0.00190 0.00190 2.02971 R12 2.03270 -0.00008 0.00000 0.00087 0.00087 2.03358 R13 2.63108 -0.00049 0.00000 -0.00491 -0.00470 2.62638 R14 2.03271 -0.00017 0.00000 -0.00015 -0.00015 2.03256 R15 2.03020 -0.00059 0.00000 -0.00051 -0.00051 2.02969 R16 2.03267 0.00020 0.00000 0.00093 0.00093 2.03360 A1 0.99828 0.00089 0.00000 0.01551 0.01601 1.01429 A2 2.09238 -0.00026 0.00000 -0.01260 -0.01329 2.07908 A3 2.09213 -0.00089 0.00000 -0.01958 -0.02074 2.07139 A4 2.45783 0.00107 0.00000 0.00879 0.00850 2.46633 A5 1.65713 -0.00110 0.00000 0.02726 0.02757 1.68471 A6 1.99050 0.00046 0.00000 -0.00532 -0.00677 1.98373 A7 2.11519 -0.00088 0.00000 -0.01299 -0.01313 2.10206 A8 2.06416 0.00043 0.00000 0.00101 0.00018 2.06435 A9 2.06694 0.00009 0.00000 -0.00344 -0.00414 2.06280 A10 0.99489 0.00493 0.00000 0.00998 0.01023 1.00512 A11 2.07895 -0.00359 0.00000 -0.00491 -0.00518 2.07377 A12 2.07419 0.00096 0.00000 0.00398 0.00404 2.07823 A13 2.41414 -0.00018 0.00000 0.02713 0.02730 2.44144 A14 1.73816 -0.00134 0.00000 -0.03417 -0.03424 1.70392 A15 1.98522 0.00102 0.00000 0.00379 0.00393 1.98915 A16 1.00770 -0.00015 0.00000 0.00305 0.00327 1.01097 A17 1.64609 -0.00016 0.00000 0.04137 0.04156 1.68765 A18 2.48545 0.00038 0.00000 -0.02714 -0.02734 2.45810 A19 2.07014 0.00026 0.00000 0.00475 0.00440 2.07454 A20 2.09108 0.00013 0.00000 -0.01103 -0.01139 2.07969 A21 1.99218 -0.00027 0.00000 -0.00664 -0.00646 1.98572 A22 2.10635 0.00039 0.00000 0.00187 0.00195 2.10830 A23 2.06435 0.00077 0.00000 -0.00262 -0.00316 2.06119 A24 2.07202 -0.00140 0.00000 -0.01182 -0.01227 2.05974 A25 0.98548 0.00498 0.00000 0.01705 0.01690 1.00238 A26 1.73129 -0.00114 0.00000 -0.02304 -0.02296 1.70833 A27 2.40929 0.00007 0.00000 0.03129 0.03111 2.44040 A28 2.08934 -0.00036 0.00000 -0.01145 -0.01143 2.07791 A29 2.06289 -0.00218 0.00000 0.01136 0.01071 2.07360 A30 1.99869 0.00052 0.00000 -0.01064 -0.01041 1.98828 D1 0.75784 -0.00177 0.00000 -0.00057 -0.00054 0.75730 D2 -2.09071 -0.00037 0.00000 0.05964 0.05962 -2.03109 D3 3.09472 -0.00024 0.00000 0.01705 0.01680 3.11151 D4 0.24616 0.00116 0.00000 0.07726 0.07696 0.32312 D5 -0.55835 -0.00162 0.00000 -0.06683 -0.06629 -0.62463 D6 2.87629 -0.00022 0.00000 -0.00663 -0.00612 2.87016 D7 3.09498 -0.00014 0.00000 0.03520 0.03486 3.12984 D8 1.00630 0.00048 0.00000 0.03692 0.03679 1.04309 D9 -1.50658 0.00155 0.00000 0.05410 0.05422 -1.45236 D10 1.37620 -0.00022 0.00000 0.04237 0.04224 1.41845 D11 -0.71248 0.00040 0.00000 0.04409 0.04417 -0.66830 D12 3.05783 0.00147 0.00000 0.06127 0.06160 3.11943 D13 -1.04822 -0.00072 0.00000 -0.01301 -0.01333 -1.06154 D14 -3.13690 -0.00010 0.00000 -0.01129 -0.01140 3.13489 D15 0.63341 0.00097 0.00000 0.00589 0.00603 0.63944 D16 -0.80656 0.00046 0.00000 0.04363 0.04363 -0.76293 D17 -3.09508 -0.00152 0.00000 0.00739 0.00729 -3.08778 D18 0.63301 0.00111 0.00000 0.00087 0.00087 0.63389 D19 2.04154 -0.00089 0.00000 -0.01595 -0.01577 2.02577 D20 -0.24698 -0.00287 0.00000 -0.05219 -0.05211 -0.29909 D21 -2.80207 -0.00024 0.00000 -0.05870 -0.05853 -2.86060 D22 3.08065 0.00083 0.00000 0.05251 0.05236 3.13301 D23 -1.08458 0.00131 0.00000 0.02872 0.02881 -1.05577 D24 1.36558 0.00096 0.00000 0.05534 0.05515 1.42073 D25 -1.48812 0.00037 0.00000 0.04174 0.04175 -1.44637 D26 0.62983 0.00085 0.00000 0.01795 0.01820 0.64804 D27 3.08000 0.00050 0.00000 0.04457 0.04454 3.12454 D28 1.01645 -0.00041 0.00000 0.02721 0.02710 1.04355 D29 3.13440 0.00007 0.00000 0.00342 0.00356 3.13796 D30 -0.69862 -0.00028 0.00000 0.03004 0.02989 -0.66872 D31 0.76815 -0.00152 0.00000 -0.00809 -0.00789 0.76026 D32 -2.06787 -0.00037 0.00000 0.04017 0.04030 -2.02757 D33 -0.55720 -0.00098 0.00000 -0.06383 -0.06389 -0.62109 D34 2.88996 0.00018 0.00000 -0.01557 -0.01570 2.87426 D35 3.14022 -0.00113 0.00000 -0.03652 -0.03629 3.10393 D36 0.30419 0.00002 0.00000 0.01174 0.01190 0.31610 D37 -0.80379 -0.00011 0.00000 0.03827 0.03820 -0.76559 D38 0.60887 0.00199 0.00000 0.02683 0.02675 0.63562 D39 -3.09134 -0.00176 0.00000 0.00290 0.00251 -3.08883 D40 2.03092 -0.00089 0.00000 -0.00861 -0.00839 2.02253 D41 -2.83960 0.00120 0.00000 -0.02005 -0.01984 -2.85944 D42 -0.25663 -0.00254 0.00000 -0.04397 -0.04408 -0.30071 Item Value Threshold Converged? Maximum Force 0.007138 0.000450 NO RMS Force 0.001534 0.000300 NO Maximum Displacement 0.099538 0.001800 NO RMS Displacement 0.030732 0.001200 NO Predicted change in Energy=-6.963216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500073 0.086811 -0.454772 2 6 0 -1.126879 -0.505769 0.743382 3 6 0 -0.180048 0.096734 1.561390 4 6 0 0.173691 -0.110656 -1.560242 5 6 0 1.121668 0.503135 -0.748765 6 6 0 1.509993 -0.074704 0.454109 7 1 0 -2.214813 -0.412167 -1.085434 8 1 0 -1.314330 -1.557230 0.872057 9 1 0 1.300106 1.555062 -0.884761 10 1 0 1.587300 -1.144068 0.518149 11 1 0 2.209174 0.451596 1.080383 12 1 0 -1.555196 1.158621 -0.504778 13 1 0 0.126847 -0.409731 2.459705 14 1 0 -0.160831 1.168018 1.636181 15 1 0 0.156302 -1.183074 -1.617264 16 1 0 -0.133340 0.377114 -2.469007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387803 0.000000 3 C 2.409870 1.388753 0.000000 4 C 2.015576 2.674749 3.148449 0.000000 5 C 2.670821 2.881034 2.682619 1.390646 0.000000 6 C 3.148435 2.687487 2.027733 2.417562 1.389820 7 H 1.075904 2.130007 3.377118 2.453834 3.476094 8 H 2.120812 1.075762 2.120701 3.197321 3.578582 9 H 3.190870 3.576050 3.209553 2.121250 1.075586 10 H 3.463164 2.797306 2.398220 2.717708 2.129592 11 H 4.030916 3.487029 2.462860 3.381157 2.128640 12 H 1.074391 2.124042 2.699571 2.390422 2.766729 13 H 3.374552 2.127632 1.075947 4.031329 3.480988 14 H 2.708258 2.128827 1.074063 3.458907 2.788340 15 H 2.389053 2.770910 3.443092 1.074074 2.128268 16 H 2.451404 3.476499 4.040408 1.076123 2.133110 6 7 8 9 10 6 C 0.000000 7 H 4.044534 0.000000 8 H 3.217042 2.440043 0.000000 9 H 2.119613 4.032979 4.428097 0.000000 10 H 1.074066 4.190849 2.952187 3.055476 0.000000 11 H 1.076135 5.000852 4.061263 2.430192 1.802492 12 H 3.440339 1.799898 3.054429 2.907628 4.027906 13 H 2.459218 4.248693 2.431948 4.052456 2.538073 14 H 2.394432 3.758061 3.056374 2.939267 3.106718 15 H 2.711374 2.549378 2.915384 3.056508 2.570848 16 H 3.383679 2.621024 4.037218 2.439706 3.767983 11 12 13 14 15 11 H 0.000000 12 H 4.145250 0.000000 13 H 2.642063 3.751954 0.000000 14 H 2.537538 2.555004 1.802843 0.000000 15 H 3.763473 3.106507 4.149771 4.026551 0.000000 16 H 4.253362 2.547670 4.997902 4.180772 1.800985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983411 -1.194963 0.261881 2 6 0 1.414736 0.009140 -0.276722 3 6 0 0.970964 1.214848 0.250508 4 6 0 -0.962709 -1.216351 -0.262241 5 6 0 -1.412788 -0.015416 0.275420 6 6 0 -0.993876 1.200981 -0.250403 7 1 0 1.318593 -2.116532 -0.180762 8 1 0 1.811657 0.007117 -1.276579 9 1 0 -1.806254 -0.024430 1.276414 10 1 0 -0.847839 1.288252 -1.310910 11 1 0 -1.323023 2.110635 0.221038 12 1 0 0.826140 -1.258387 1.322804 13 1 0 1.282138 2.131838 -0.218493 14 1 0 0.819209 1.296579 1.310651 15 1 0 -0.802746 -1.282175 -1.322295 16 1 0 -1.276307 -2.142338 0.187476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883069 4.0290374 2.4680041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6814923108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996109 0.001782 0.001014 0.088105 Ang= 10.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619288363 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663706 0.001534903 -0.002439337 2 6 0.001778537 -0.000712218 0.002108273 3 6 -0.000725875 -0.000866874 0.000452896 4 6 -0.000947385 -0.000219928 0.001331259 5 6 0.000639882 -0.000334718 0.001017157 6 6 -0.000276753 0.000639184 -0.002311681 7 1 0.000007015 -0.000285259 -0.000009955 8 1 0.000146026 -0.000103708 -0.000156957 9 1 -0.000188179 0.000302963 -0.000060753 10 1 -0.000514088 -0.000081597 0.000145673 11 1 0.000012409 -0.000316597 0.000007949 12 1 -0.000045308 0.000033376 -0.000156810 13 1 -0.000086993 0.000459295 0.000347221 14 1 0.000116703 0.000001047 -0.000212917 15 1 0.000253206 -0.000194362 -0.000156491 16 1 0.000494509 0.000144491 0.000094475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439337 RMS 0.000789740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167976 RMS 0.000491701 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13273 0.00695 0.00964 0.01763 0.02058 Eigenvalues --- 0.02169 0.02387 0.02886 0.03160 0.03324 Eigenvalues --- 0.03618 0.04585 0.05171 0.05986 0.07373 Eigenvalues --- 0.08573 0.09000 0.09714 0.11516 0.11933 Eigenvalues --- 0.12372 0.12487 0.15100 0.15178 0.15598 Eigenvalues --- 0.16881 0.19644 0.27678 0.36033 0.36046 Eigenvalues --- 0.36049 0.36060 0.36069 0.36074 0.36099 Eigenvalues --- 0.36215 0.36368 0.36474 0.42821 0.44476 Eigenvalues --- 0.47889 0.504561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D4 A10 D17 1 0.29463 0.24704 0.23654 -0.23529 0.22546 A25 D3 A16 D20 D36 1 -0.21515 0.21377 0.20957 0.20075 0.19321 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03263 0.15256 0.00194 -0.13273 2 R2 -0.65896 0.03516 0.00048 0.00695 3 R3 0.00172 0.00348 -0.00001 0.00964 4 R4 0.00143 0.00818 -0.00026 0.01763 5 R5 -0.03247 -0.12706 0.00012 0.02058 6 R6 0.00000 0.00072 0.00004 0.02169 7 R7 0.65897 -0.02612 -0.00008 0.02387 8 R8 -0.00173 -0.00145 -0.00004 0.02886 9 R9 -0.00143 -0.00505 -0.00012 0.03160 10 R10 -0.03264 0.13633 -0.00038 0.03324 11 R11 -0.00143 0.00695 -0.00003 0.03618 12 R12 -0.00172 0.00167 -0.00027 0.04585 13 R13 0.03256 -0.13605 0.00009 0.05171 14 R14 0.00000 0.00048 -0.00005 0.05986 15 R15 0.00143 -0.00534 -0.00032 0.07373 16 R16 0.00173 -0.00335 0.00046 0.08573 17 A1 0.07331 0.17429 0.00018 0.09000 18 A2 -0.00323 -0.10250 0.00004 0.09714 19 A3 -0.01429 -0.02823 0.00021 0.11516 20 A4 -0.01704 -0.00396 -0.00004 0.11933 21 A5 0.00886 0.06833 -0.00026 0.12372 22 A6 -0.01571 -0.02502 -0.00011 0.12487 23 A7 0.00005 0.02948 -0.00105 0.15100 24 A8 0.00844 -0.02281 -0.00058 0.15178 25 A9 -0.00848 -0.01299 0.00061 0.15598 26 A10 -0.07340 -0.23529 0.00054 0.16881 27 A11 0.00170 0.11174 0.00116 0.19644 28 A12 0.01472 0.03975 -0.00053 0.27678 29 A13 0.01699 -0.04025 0.00012 0.36033 30 A14 -0.00894 0.00710 -0.00008 0.36046 31 A15 0.01573 0.01060 -0.00006 0.36049 32 A16 -0.07347 0.20957 -0.00004 0.36060 33 A17 -0.00847 0.06028 0.00002 0.36069 34 A18 0.01697 -0.02751 -0.00022 0.36074 35 A19 0.01423 -0.02580 0.00008 0.36099 36 A20 0.00262 -0.07119 0.00009 0.36215 37 A21 0.01568 -0.04193 -0.00014 0.36368 38 A22 0.00001 0.00592 0.00036 0.36474 39 A23 -0.00849 -0.01044 0.00051 0.42821 40 A24 0.00847 -0.00984 -0.00273 0.44476 41 A25 0.07346 -0.21515 0.00205 0.47889 42 A26 0.00887 0.00609 0.00078 0.50456 43 A27 -0.01675 -0.06015 0.000001000.00000 44 A28 -0.01496 0.03967 0.000001000.00000 45 A29 -0.00168 0.11992 0.000001000.00000 46 A30 -0.01567 0.00942 0.000001000.00000 47 D1 0.06132 0.15631 0.000001000.00000 48 D2 0.06295 0.17908 0.000001000.00000 49 D3 0.05431 0.21377 0.000001000.00000 50 D4 0.05595 0.23654 0.000001000.00000 51 D5 -0.01080 -0.07511 0.000001000.00000 52 D6 -0.00917 -0.05233 0.000001000.00000 53 D7 0.00052 0.09594 0.000001000.00000 54 D8 0.03927 0.00846 0.000001000.00000 55 D9 0.08759 0.08129 0.000001000.00000 56 D10 -0.08781 0.06008 0.000001000.00000 57 D11 -0.04906 -0.02740 0.000001000.00000 58 D12 -0.00074 0.04543 0.000001000.00000 59 D13 -0.03889 -0.02167 0.000001000.00000 60 D14 -0.00014 -0.10915 0.000001000.00000 61 D15 0.04818 -0.03632 0.000001000.00000 62 D16 0.06175 0.10048 0.000001000.00000 63 D17 0.05368 0.22546 0.000001000.00000 64 D18 -0.01099 -0.07842 0.000001000.00000 65 D19 0.06346 0.07577 0.000001000.00000 66 D20 0.05539 0.20075 0.000001000.00000 67 D21 -0.00927 -0.10313 0.000001000.00000 68 D22 -0.00044 0.12433 0.000001000.00000 69 D23 0.03885 0.00637 0.000001000.00000 70 D24 0.08759 -0.01211 0.000001000.00000 71 D25 -0.08751 0.06355 0.000001000.00000 72 D26 -0.04822 -0.05442 0.000001000.00000 73 D27 0.00052 -0.07290 0.000001000.00000 74 D28 -0.03927 0.03219 0.000001000.00000 75 D29 0.00002 -0.08577 0.000001000.00000 76 D30 0.04876 -0.10426 0.000001000.00000 77 D31 -0.06117 0.11969 0.000001000.00000 78 D32 -0.06280 0.16719 0.000001000.00000 79 D33 0.01103 -0.12445 0.000001000.00000 80 D34 0.00939 -0.07695 0.000001000.00000 81 D35 -0.05415 0.14571 0.000001000.00000 82 D36 -0.05579 0.19321 0.000001000.00000 83 D37 -0.06156 0.14603 0.000001000.00000 84 D38 0.01110 -0.01995 0.000001000.00000 85 D39 -0.05353 0.29463 0.000001000.00000 86 D40 -0.06326 0.09845 0.000001000.00000 87 D41 0.00940 -0.06754 0.000001000.00000 88 D42 -0.05523 0.24704 0.000001000.00000 RFO step: Lambda0=2.827899635D-05 Lambda=-9.88100074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01088058 RMS(Int)= 0.00006641 Iteration 2 RMS(Cart)= 0.00006376 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62257 0.00317 0.00000 0.00367 0.00370 2.62627 R2 5.94968 -0.00043 0.00000 -0.00424 -0.00425 5.94543 R3 2.03316 0.00013 0.00000 0.00026 0.00026 2.03343 R4 2.03030 0.00004 0.00000 -0.00020 -0.00020 2.03010 R5 2.62436 -0.00026 0.00000 0.00173 0.00175 2.62611 R6 2.03290 0.00006 0.00000 0.00010 0.00010 2.03300 R7 5.94971 -0.00021 0.00000 -0.00220 -0.00224 5.94746 R8 2.03325 0.00005 0.00000 0.00016 0.00016 2.03340 R9 2.02969 -0.00001 0.00000 0.00015 0.00015 2.02984 R10 2.62794 -0.00044 0.00000 -0.00374 -0.00371 2.62422 R11 2.02971 0.00020 0.00000 0.00025 0.00025 2.02996 R12 2.03358 -0.00016 0.00000 -0.00045 -0.00045 2.03313 R13 2.62638 -0.00200 0.00000 -0.00141 -0.00137 2.62500 R14 2.03256 0.00027 0.00000 0.00066 0.00066 2.03323 R15 2.02969 0.00005 0.00000 0.00044 0.00044 2.03013 R16 2.03360 -0.00014 0.00000 -0.00041 -0.00041 2.03319 A1 1.01429 0.00020 0.00000 -0.00688 -0.00687 1.00742 A2 2.07908 -0.00021 0.00000 -0.00089 -0.00098 2.07811 A3 2.07139 0.00014 0.00000 0.00292 0.00293 2.07432 A4 2.46633 -0.00047 0.00000 -0.00918 -0.00920 2.45713 A5 1.68471 0.00032 0.00000 0.00737 0.00737 1.69208 A6 1.98373 0.00006 0.00000 0.00230 0.00233 1.98605 A7 2.10206 0.00032 0.00000 0.00114 0.00118 2.10324 A8 2.06435 -0.00020 0.00000 -0.00080 -0.00082 2.06353 A9 2.06280 -0.00003 0.00000 -0.00007 -0.00008 2.06271 A10 1.00512 -0.00087 0.00000 0.00270 0.00267 1.00779 A11 2.07377 0.00073 0.00000 0.00303 0.00299 2.07676 A12 2.07823 -0.00025 0.00000 -0.00419 -0.00419 2.07404 A13 2.44144 0.00046 0.00000 0.01223 0.01223 2.45366 A14 1.70392 0.00001 0.00000 -0.00930 -0.00929 1.69463 A15 1.98915 -0.00030 0.00000 -0.00188 -0.00186 1.98729 A16 1.01097 0.00082 0.00000 -0.00361 -0.00363 1.00734 A17 1.68765 -0.00007 0.00000 0.00714 0.00714 1.69479 A18 2.45810 -0.00011 0.00000 -0.00453 -0.00455 2.45356 A19 2.07454 0.00014 0.00000 0.00017 0.00017 2.07471 A20 2.07969 -0.00066 0.00000 -0.00348 -0.00351 2.07618 A21 1.98572 0.00018 0.00000 0.00176 0.00177 1.98748 A22 2.10830 -0.00062 0.00000 -0.00573 -0.00568 2.10262 A23 2.06119 0.00013 0.00000 0.00148 0.00146 2.06265 A24 2.05974 0.00044 0.00000 0.00331 0.00328 2.06302 A25 1.00238 -0.00050 0.00000 0.00570 0.00568 1.00805 A26 1.70833 -0.00026 0.00000 -0.01388 -0.01386 1.69447 A27 2.44040 0.00038 0.00000 0.01304 0.01302 2.45342 A28 2.07791 -0.00004 0.00000 -0.00330 -0.00328 2.07464 A29 2.07360 0.00034 0.00000 0.00368 0.00357 2.07717 A30 1.98828 -0.00007 0.00000 -0.00149 -0.00144 1.98684 D1 0.75730 0.00066 0.00000 0.00583 0.00584 0.76314 D2 -2.03109 0.00042 0.00000 0.00498 0.00497 -2.02612 D3 3.11151 0.00020 0.00000 -0.00595 -0.00592 3.10560 D4 0.32312 -0.00004 0.00000 -0.00680 -0.00678 0.31634 D5 -0.62463 0.00021 0.00000 0.00263 0.00263 -0.62200 D6 2.87016 -0.00003 0.00000 0.00178 0.00177 2.87193 D7 3.12984 0.00024 0.00000 0.01113 0.01113 3.14097 D8 1.04309 0.00002 0.00000 0.00716 0.00718 1.05026 D9 -1.45236 0.00006 0.00000 0.01707 0.01712 -1.43524 D10 1.41845 0.00014 0.00000 0.01654 0.01649 1.43494 D11 -0.66830 -0.00008 0.00000 0.01257 0.01254 -0.65577 D12 3.11943 -0.00004 0.00000 0.02247 0.02248 -3.14127 D13 -1.06154 0.00016 0.00000 0.01138 0.01136 -1.05019 D14 3.13489 -0.00006 0.00000 0.00741 0.00741 -3.14089 D15 0.63944 -0.00002 0.00000 0.01732 0.01735 0.65679 D16 -0.76293 -0.00003 0.00000 -0.00111 -0.00111 -0.76404 D17 -3.08778 -0.00019 0.00000 -0.01508 -0.01509 -3.10288 D18 0.63389 -0.00042 0.00000 -0.00885 -0.00885 0.62503 D19 2.02577 0.00017 0.00000 -0.00040 -0.00039 2.02538 D20 -0.29909 0.00002 0.00000 -0.01437 -0.01437 -0.31346 D21 -2.86060 -0.00021 0.00000 -0.00814 -0.00813 -2.86873 D22 3.13301 -0.00013 0.00000 0.00714 0.00714 3.14014 D23 -1.05577 -0.00011 0.00000 0.00347 0.00346 -1.05231 D24 1.42073 -0.00004 0.00000 0.01496 0.01495 1.43568 D25 -1.44637 -0.00013 0.00000 0.00918 0.00920 -1.43717 D26 0.64804 -0.00010 0.00000 0.00552 0.00553 0.65357 D27 3.12454 -0.00003 0.00000 0.01701 0.01701 3.14155 D28 1.04355 0.00000 0.00000 0.00665 0.00666 1.05021 D29 3.13796 0.00003 0.00000 0.00299 0.00298 3.14095 D30 -0.66872 0.00009 0.00000 0.01448 0.01447 -0.65426 D31 0.76026 0.00005 0.00000 0.00276 0.00276 0.76302 D32 -2.02757 0.00011 0.00000 0.00502 0.00500 -2.02257 D33 -0.62109 -0.00030 0.00000 -0.00439 -0.00438 -0.62547 D34 2.87426 -0.00024 0.00000 -0.00213 -0.00214 2.87213 D35 3.10393 0.00027 0.00000 -0.00209 -0.00208 3.10185 D36 0.31610 0.00033 0.00000 0.00016 0.00017 0.31626 D37 -0.76559 0.00035 0.00000 0.00122 0.00122 -0.76437 D38 0.63562 -0.00031 0.00000 -0.01142 -0.01141 0.62421 D39 -3.08883 0.00010 0.00000 -0.01394 -0.01399 -3.10282 D40 2.02253 0.00023 0.00000 -0.00139 -0.00138 2.02114 D41 -2.85944 -0.00043 0.00000 -0.01403 -0.01402 -2.87346 D42 -0.30071 -0.00002 0.00000 -0.01655 -0.01659 -0.31730 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.041904 0.001800 NO RMS Displacement 0.010879 0.001200 NO Predicted change in Energy=-3.551374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504626 0.081942 -0.453677 2 6 0 -1.122011 -0.506219 0.745951 3 6 0 -0.175212 0.103528 1.560192 4 6 0 0.177097 -0.104859 -1.560339 5 6 0 1.122067 0.505817 -0.746373 6 6 0 1.503585 -0.081596 0.453196 7 1 0 -2.214720 -0.426623 -1.082164 8 1 0 -1.303154 -1.558501 0.877365 9 1 0 1.299768 1.559036 -0.875957 10 1 0 1.567085 -1.152555 0.509174 11 1 0 2.210719 0.429421 1.082813 12 1 0 -1.565461 1.153041 -0.509645 13 1 0 0.129572 -0.390833 2.466038 14 1 0 -0.160292 1.175667 1.624094 15 1 0 0.162882 -1.177065 -1.624332 16 1 0 -0.127728 0.389494 -2.466001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389761 0.000000 3 C 2.413189 1.389679 0.000000 4 C 2.021827 2.677264 3.147262 0.000000 5 C 2.676725 2.878738 2.676754 1.388680 0.000000 6 C 3.146188 2.675773 2.019423 2.411313 1.389092 7 H 1.076042 2.131281 3.379749 2.460279 3.480854 8 H 2.122102 1.075815 2.121520 3.201033 3.574861 9 H 3.197617 3.572237 3.198264 2.120688 1.075937 10 H 3.447677 2.775797 2.391230 2.704185 2.127120 11 H 4.035509 3.477929 2.454947 3.377473 2.130005 12 H 1.074285 2.127514 2.705272 2.392233 2.774481 13 H 3.379180 2.130369 1.076031 4.036800 3.479743 14 H 2.705661 2.127152 1.074145 3.448795 2.777095 15 H 2.395018 2.778349 3.448974 1.074208 2.126720 16 H 2.457617 3.479589 4.036616 1.075885 2.128999 6 7 8 9 10 6 C 0.000000 7 H 4.037594 0.000000 8 H 3.199836 2.439643 0.000000 9 H 2.121289 4.041905 4.423616 0.000000 10 H 1.074299 4.166700 2.922093 3.056596 0.000000 11 H 1.075916 5.000445 4.042444 2.437753 1.801659 12 H 3.445350 1.801292 3.056969 2.916943 4.020773 13 H 2.456638 4.252850 2.437219 4.042311 2.544795 14 H 2.391694 3.756573 3.056045 2.920446 3.106042 15 H 2.704378 2.551490 2.924593 3.055949 2.554258 16 H 3.377102 2.633740 4.044058 2.435942 3.755260 11 12 13 14 15 11 H 0.000000 12 H 4.161620 0.000000 13 H 2.630077 3.756511 0.000000 14 H 2.543927 2.554966 1.801892 0.000000 15 H 3.755405 3.107907 4.165381 4.023936 0.000000 16 H 4.250178 2.545075 5.000013 4.165094 1.801934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968993 -1.213090 0.257096 2 6 0 1.412236 -0.009511 -0.278038 3 6 0 0.984969 1.200046 0.256400 4 6 0 -0.986164 -1.199050 -0.257639 5 6 0 -1.412238 0.009269 0.277952 6 6 0 -0.968251 1.212197 -0.256294 7 1 0 1.288052 -2.135579 -0.195764 8 1 0 1.805502 -0.011939 -1.279395 9 1 0 -1.801832 0.011313 1.280874 10 1 0 -0.813730 1.282986 -1.317063 11 1 0 -1.284668 2.134003 0.199500 12 1 0 0.812272 -1.282387 1.317626 13 1 0 1.314914 2.117185 -0.199491 14 1 0 0.832003 1.272503 1.317125 15 1 0 -0.833814 -1.271193 -1.318538 16 1 0 -1.315973 -2.116059 0.198265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908079 4.0337140 2.4719400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617866881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000096 -0.000120 0.007996 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619320044 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151584 -0.000197203 0.000723661 2 6 -0.000340925 0.000359907 -0.000324097 3 6 -0.000038189 -0.000174021 -0.000447936 4 6 -0.000004365 0.000045455 -0.000338389 5 6 -0.000002622 0.000267500 0.000012464 6 6 0.000011009 -0.000110866 0.000513942 7 1 0.000173021 -0.000119679 0.000005699 8 1 0.000007457 -0.000021238 -0.000098185 9 1 0.000079652 -0.000072774 -0.000001221 10 1 0.000108241 0.000044653 -0.000040346 11 1 0.000114973 -0.000028686 -0.000006102 12 1 -0.000014177 -0.000036255 0.000025391 13 1 -0.000024421 0.000066705 -0.000006768 14 1 0.000040232 0.000064179 0.000082753 15 1 -0.000162462 -0.000000353 0.000015516 16 1 -0.000099010 -0.000087323 -0.000116381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723661 RMS 0.000194001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904762 RMS 0.000137606 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12571 0.00695 0.00940 0.01797 0.01986 Eigenvalues --- 0.02153 0.02365 0.02876 0.03242 0.03269 Eigenvalues --- 0.03836 0.04110 0.04988 0.05461 0.07418 Eigenvalues --- 0.08466 0.08791 0.09474 0.11339 0.11920 Eigenvalues --- 0.12123 0.12459 0.15068 0.15161 0.15613 Eigenvalues --- 0.17082 0.19018 0.27693 0.36032 0.36045 Eigenvalues --- 0.36049 0.36061 0.36069 0.36081 0.36098 Eigenvalues --- 0.36216 0.36369 0.36481 0.42822 0.44890 Eigenvalues --- 0.48138 0.502361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D4 A10 D17 D42 1 0.29145 0.25068 -0.23591 0.23109 0.22549 D3 A16 D36 A25 D20 1 0.22324 0.21555 0.21493 -0.21074 0.20302 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 0.16302 -0.00033 -0.12571 2 R2 -0.65869 0.02638 0.00005 0.00695 3 R3 0.00172 0.00403 -0.00002 0.00940 4 R4 0.00143 0.00820 0.00002 0.01797 5 R5 -0.03248 -0.12446 -0.00002 0.01986 6 R6 0.00000 0.00033 0.00001 0.02153 7 R7 0.65885 -0.00944 0.00000 0.02365 8 R8 -0.00172 -0.00027 -0.00013 0.02876 9 R9 -0.00143 -0.00660 0.00001 0.03242 10 R10 -0.03257 0.12241 0.00000 0.03269 11 R11 -0.00143 0.00695 -0.00017 0.03836 12 R12 -0.00172 -0.00050 0.00000 0.04110 13 R13 0.03253 -0.14558 -0.00006 0.04988 14 R14 0.00000 0.00082 0.00012 0.05461 15 R15 0.00143 -0.00587 -0.00006 0.07418 16 R16 0.00173 -0.00416 0.00012 0.08466 17 A1 0.07326 0.17858 0.00000 0.08791 18 A2 -0.00260 -0.09423 -0.00008 0.09474 19 A3 -0.01434 -0.03311 -0.00004 0.11339 20 A4 -0.01705 0.00583 -0.00001 0.11920 21 A5 0.00889 0.05925 -0.00016 0.12123 22 A6 -0.01565 -0.02825 0.00004 0.12459 23 A7 -0.00002 0.02944 0.00023 0.15068 24 A8 0.00838 -0.02009 -0.00001 0.15161 25 A9 -0.00835 -0.01687 -0.00014 0.15613 26 A10 -0.07324 -0.23591 -0.00005 0.17082 27 A11 0.00241 0.10766 0.00005 0.19018 28 A12 0.01448 0.03715 0.00018 0.27693 29 A13 0.01705 -0.04922 0.00000 0.36032 30 A14 -0.00905 0.01506 0.00003 0.36045 31 A15 0.01571 0.01626 0.00002 0.36049 32 A16 -0.07340 0.21555 0.00001 0.36061 33 A17 -0.00894 0.05186 -0.00001 0.36069 34 A18 0.01704 -0.02156 0.00012 0.36081 35 A19 0.01448 -0.02756 0.00001 0.36098 36 A20 0.00246 -0.07686 -0.00001 0.36216 37 A21 0.01566 -0.03746 0.00004 0.36369 38 A22 0.00006 -0.00061 -0.00007 0.36481 39 A23 -0.00851 -0.00889 -0.00019 0.42822 40 A24 0.00847 -0.01101 0.00070 0.44890 41 A25 0.07335 -0.21074 -0.00085 0.48138 42 A26 0.00900 0.01377 0.00022 0.50236 43 A27 -0.01715 -0.06419 0.000001000.00000 44 A28 -0.01442 0.04322 0.000001000.00000 45 A29 -0.00246 0.10630 0.000001000.00000 46 A30 -0.01569 0.01329 0.000001000.00000 47 D1 0.06176 0.15545 0.000001000.00000 48 D2 0.06340 0.18289 0.000001000.00000 49 D3 0.05409 0.22324 0.000001000.00000 50 D4 0.05573 0.25068 0.000001000.00000 51 D5 -0.01082 -0.07136 0.000001000.00000 52 D6 -0.00917 -0.04392 0.000001000.00000 53 D7 0.00017 0.08838 0.000001000.00000 54 D8 0.03940 -0.00046 0.000001000.00000 55 D9 0.08789 0.05275 0.000001000.00000 56 D10 -0.08786 0.04114 0.000001000.00000 57 D11 -0.04863 -0.04770 0.000001000.00000 58 D12 -0.00014 0.00550 0.000001000.00000 59 D13 -0.03921 -0.03015 0.000001000.00000 60 D14 0.00001 -0.11899 0.000001000.00000 61 D15 0.04851 -0.06579 0.000001000.00000 62 D16 0.06170 0.09759 0.000001000.00000 63 D17 0.05395 0.23109 0.000001000.00000 64 D18 -0.01086 -0.06890 0.000001000.00000 65 D19 0.06336 0.06951 0.000001000.00000 66 D20 0.05561 0.20302 0.000001000.00000 67 D21 -0.00921 -0.09697 0.000001000.00000 68 D22 -0.00008 0.11391 0.000001000.00000 69 D23 0.03921 -0.00029 0.000001000.00000 70 D24 0.08780 -0.01618 0.000001000.00000 71 D25 -0.08780 0.04468 0.000001000.00000 72 D26 -0.04851 -0.06952 0.000001000.00000 73 D27 0.00008 -0.08541 0.000001000.00000 74 D28 -0.03934 0.02786 0.000001000.00000 75 D29 -0.00004 -0.08634 0.000001000.00000 76 D30 0.04854 -0.10223 0.000001000.00000 77 D31 -0.06172 0.11358 0.000001000.00000 78 D32 -0.06348 0.17994 0.000001000.00000 79 D33 0.01094 -0.12357 0.000001000.00000 80 D34 0.00918 -0.05720 0.000001000.00000 81 D35 -0.05391 0.14856 0.000001000.00000 82 D36 -0.05567 0.21493 0.000001000.00000 83 D37 -0.06182 0.14441 0.000001000.00000 84 D38 0.01081 -0.01156 0.000001000.00000 85 D39 -0.05408 0.29145 0.000001000.00000 86 D40 -0.06345 0.07846 0.000001000.00000 87 D41 0.00918 -0.07752 0.000001000.00000 88 D42 -0.05571 0.22549 0.000001000.00000 RFO step: Lambda0=8.851456184D-07 Lambda=-6.09643916D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181319 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62627 -0.00090 0.00000 -0.00129 -0.00129 2.62498 R2 5.94543 0.00004 0.00000 0.00121 0.00121 5.94664 R3 2.03343 -0.00006 0.00000 -0.00016 -0.00016 2.03326 R4 2.03010 -0.00004 0.00000 -0.00004 -0.00004 2.03006 R5 2.62611 -0.00022 0.00000 -0.00106 -0.00106 2.62505 R6 2.03300 0.00001 0.00000 0.00002 0.00002 2.03302 R7 5.94746 -0.00001 0.00000 -0.00098 -0.00098 5.94649 R8 2.03340 -0.00004 0.00000 -0.00013 -0.00013 2.03328 R9 2.02984 0.00007 0.00000 0.00018 0.00018 2.03002 R10 2.62422 0.00049 0.00000 0.00171 0.00171 2.62593 R11 2.02996 0.00000 0.00000 0.00005 0.00005 2.03001 R12 2.03313 0.00009 0.00000 0.00025 0.00025 2.03338 R13 2.62500 0.00049 0.00000 0.00057 0.00057 2.62558 R14 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03309 R15 2.03013 -0.00004 0.00000 -0.00013 -0.00013 2.03000 R16 2.03319 0.00006 0.00000 0.00014 0.00014 2.03332 A1 1.00742 0.00003 0.00000 0.00077 0.00077 1.00819 A2 2.07811 -0.00007 0.00000 -0.00083 -0.00083 2.07728 A3 2.07432 0.00003 0.00000 -0.00016 -0.00016 2.07416 A4 2.45713 -0.00007 0.00000 -0.00246 -0.00246 2.45467 A5 1.69208 -0.00002 0.00000 0.00203 0.00203 1.69411 A6 1.98605 0.00007 0.00000 0.00043 0.00043 1.98648 A7 2.10324 -0.00006 0.00000 -0.00054 -0.00054 2.10270 A8 2.06353 -0.00004 0.00000 -0.00040 -0.00040 2.06313 A9 2.06271 0.00007 0.00000 0.00032 0.00032 2.06304 A10 1.00779 0.00008 0.00000 -0.00009 -0.00009 1.00770 A11 2.07676 -0.00009 0.00000 0.00022 0.00022 2.07698 A12 2.07404 0.00010 0.00000 0.00045 0.00045 2.07449 A13 2.45366 0.00000 0.00000 0.00116 0.00116 2.45482 A14 1.69463 0.00003 0.00000 -0.00097 -0.00097 1.69366 A15 1.98729 -0.00004 0.00000 -0.00037 -0.00037 1.98692 A16 1.00734 -0.00011 0.00000 0.00051 0.00051 1.00785 A17 1.69479 0.00000 0.00000 0.00069 0.00069 1.69548 A18 2.45356 0.00006 0.00000 -0.00029 -0.00029 2.45327 A19 2.07471 0.00000 0.00000 0.00030 0.00030 2.07501 A20 2.07618 0.00014 0.00000 0.00089 0.00089 2.07707 A21 1.98748 -0.00008 0.00000 -0.00124 -0.00124 1.98624 A22 2.10262 0.00017 0.00000 0.00099 0.00099 2.10361 A23 2.06265 -0.00004 0.00000 -0.00008 -0.00008 2.06257 A24 2.06302 -0.00010 0.00000 -0.00071 -0.00071 2.06231 A25 1.00805 0.00003 0.00000 -0.00066 -0.00066 1.00739 A26 1.69447 0.00001 0.00000 -0.00096 -0.00096 1.69350 A27 2.45342 0.00006 0.00000 0.00130 0.00130 2.45471 A28 2.07464 -0.00002 0.00000 -0.00008 -0.00008 2.07455 A29 2.07717 0.00001 0.00000 0.00073 0.00073 2.07790 A30 1.98684 -0.00005 0.00000 -0.00031 -0.00031 1.98653 D1 0.76314 -0.00011 0.00000 0.00060 0.00061 0.76374 D2 -2.02612 -0.00002 0.00000 0.00248 0.00248 -2.02364 D3 3.10560 -0.00016 0.00000 -0.00193 -0.00193 3.10367 D4 0.31634 -0.00007 0.00000 -0.00005 -0.00005 0.31629 D5 -0.62200 -0.00009 0.00000 -0.00281 -0.00281 -0.62480 D6 2.87193 0.00000 0.00000 -0.00093 -0.00093 2.87100 D7 3.14097 -0.00005 0.00000 0.00154 0.00154 -3.14068 D8 1.05026 -0.00001 0.00000 0.00086 0.00086 1.05112 D9 -1.43524 -0.00003 0.00000 0.00136 0.00136 -1.43388 D10 1.43494 -0.00001 0.00000 0.00086 0.00086 1.43580 D11 -0.65577 0.00003 0.00000 0.00018 0.00018 -0.65559 D12 -3.14127 0.00000 0.00000 0.00069 0.00069 -3.14059 D13 -1.05019 -0.00002 0.00000 -0.00016 -0.00016 -1.05034 D14 -3.14089 0.00002 0.00000 -0.00084 -0.00084 3.14146 D15 0.65679 0.00000 0.00000 -0.00033 -0.00033 0.65646 D16 -0.76404 0.00005 0.00000 0.00159 0.00159 -0.76245 D17 -3.10288 0.00001 0.00000 0.00030 0.00030 -3.10258 D18 0.62503 0.00007 0.00000 -0.00014 -0.00014 0.62490 D19 2.02538 -0.00006 0.00000 -0.00043 -0.00043 2.02495 D20 -0.31346 -0.00010 0.00000 -0.00172 -0.00172 -0.31518 D21 -2.86873 -0.00004 0.00000 -0.00216 -0.00216 -2.87089 D22 3.14014 0.00009 0.00000 0.00311 0.00311 -3.13993 D23 -1.05231 0.00011 0.00000 0.00290 0.00290 -1.04940 D24 1.43568 0.00002 0.00000 0.00093 0.00093 1.43661 D25 -1.43717 0.00004 0.00000 0.00282 0.00282 -1.43434 D26 0.65357 0.00006 0.00000 0.00261 0.00261 0.65618 D27 3.14155 -0.00002 0.00000 0.00064 0.00064 -3.14099 D28 1.05021 0.00001 0.00000 0.00191 0.00191 1.05212 D29 3.14095 0.00003 0.00000 0.00170 0.00170 -3.14054 D30 -0.65426 -0.00006 0.00000 -0.00027 -0.00027 -0.65453 D31 0.76302 0.00001 0.00000 0.00095 0.00095 0.76397 D32 -2.02257 -0.00003 0.00000 0.00049 0.00049 -2.02208 D33 -0.62547 0.00009 0.00000 -0.00012 -0.00012 -0.62559 D34 2.87213 0.00005 0.00000 -0.00058 -0.00058 2.87155 D35 3.10185 0.00002 0.00000 0.00038 0.00038 3.10223 D36 0.31626 -0.00003 0.00000 -0.00008 -0.00008 0.31619 D37 -0.76437 0.00000 0.00000 0.00177 0.00177 -0.76261 D38 0.62421 0.00005 0.00000 0.00007 0.00007 0.62428 D39 -3.10282 -0.00008 0.00000 0.00058 0.00058 -3.10224 D40 2.02114 0.00006 0.00000 0.00235 0.00235 2.02349 D41 -2.87346 0.00011 0.00000 0.00065 0.00065 -2.87281 D42 -0.31730 -0.00002 0.00000 0.00116 0.00116 -0.31614 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.006310 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-2.604961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503613 0.081035 -0.453689 2 6 0 -1.122311 -0.506051 0.746094 3 6 0 -0.176559 0.104514 1.559980 4 6 0 0.175536 -0.103493 -1.560079 5 6 0 1.122643 0.505606 -0.745872 6 6 0 1.505191 -0.082333 0.453463 7 1 0 -2.211778 -0.429393 -1.082693 8 1 0 -1.302192 -1.558629 0.876964 9 1 0 1.302006 1.558505 -0.875165 10 1 0 1.567744 -1.153289 0.509235 11 1 0 2.213228 0.427681 1.083003 12 1 0 -1.566835 1.151982 -0.509514 13 1 0 0.128073 -0.388744 2.466399 14 1 0 -0.161454 1.176798 1.622973 15 1 0 0.159543 -1.175635 -1.625143 16 1 0 -0.129653 0.391140 -2.465623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389080 0.000000 3 C 2.411740 1.389118 0.000000 4 C 2.019329 2.676732 3.146745 0.000000 5 C 2.676350 2.879103 2.676893 1.389584 0.000000 6 C 3.146827 2.677487 2.021775 2.413044 1.389396 7 H 1.075955 2.130089 3.378002 2.456293 3.479373 8 H 2.121251 1.075827 2.121228 3.200043 3.574141 9 H 3.198759 3.573260 3.198465 2.121386 1.075864 10 H 3.447320 2.776944 2.393476 2.705988 2.127285 11 H 4.036892 3.480113 2.458256 3.379381 2.130783 12 H 1.074263 2.126788 2.704230 2.390766 2.776140 13 H 3.377871 2.129946 1.075965 4.036848 3.479615 14 H 2.704555 2.127004 1.074239 3.447394 2.776839 15 H 2.391152 2.777455 3.449167 1.074233 2.127733 16 H 2.455974 3.479289 4.036067 1.076017 2.130467 6 7 8 9 10 6 C 0.000000 7 H 4.036842 0.000000 8 H 3.200032 2.437781 0.000000 9 H 2.121058 4.042460 4.423610 0.000000 10 H 1.074230 4.164499 2.921653 3.056306 0.000000 11 H 1.075988 5.000550 4.043026 2.437932 1.801479 12 H 3.447927 1.801453 3.056104 2.920481 4.022152 13 H 2.458099 4.251190 2.437334 4.041775 2.547092 14 H 2.393924 3.755571 3.056203 2.920293 3.108029 15 H 2.706784 2.544463 2.922993 3.056666 2.557166 16 H 3.379047 2.630782 4.043431 2.437610 3.757152 11 12 13 14 15 11 H 0.000000 12 H 4.165285 0.000000 13 H 2.632148 3.755344 0.000000 14 H 2.547913 2.554058 1.801698 0.000000 15 H 3.757965 3.105287 4.166641 4.023336 0.000000 16 H 4.252432 2.543764 4.999948 4.163519 1.801340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977204 -1.205419 0.256052 2 6 0 1.412527 0.000802 -0.277866 3 6 0 0.976838 1.206320 0.257436 4 6 0 -0.976098 -1.207044 -0.256098 5 6 0 -1.412486 -0.000526 0.277592 6 6 0 -0.978293 1.205999 -0.257382 7 1 0 1.301531 -2.124928 -0.198916 8 1 0 1.804536 0.001478 -1.279731 9 1 0 -1.803265 -0.000168 1.279977 10 1 0 -0.823610 1.277190 -1.318030 11 1 0 -1.302155 2.125881 0.197240 12 1 0 0.823044 -1.277023 1.316782 13 1 0 1.300251 2.126261 -0.197330 14 1 0 0.822646 1.277035 1.318196 15 1 0 -0.822324 -1.279975 -1.316763 16 1 0 -1.298803 -2.126548 0.200176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905247 4.0335658 2.4715811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565728629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000036 0.000020 -0.003680 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321979 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000434 0.000266489 -0.000399158 2 6 0.000211025 -0.000106533 0.000318252 3 6 -0.000225573 -0.000141757 0.000097939 4 6 -0.000128516 -0.000047129 0.000191605 5 6 0.000098059 -0.000046336 0.000275238 6 6 -0.000110047 0.000061718 -0.000420936 7 1 -0.000023693 -0.000012808 -0.000013190 8 1 0.000004493 -0.000014879 -0.000000839 9 1 0.000027527 -0.000007960 -0.000048578 10 1 -0.000034970 -0.000004645 0.000042426 11 1 -0.000033591 0.000056804 -0.000046855 12 1 -0.000090783 -0.000001438 0.000006286 13 1 0.000038724 0.000021893 0.000020508 14 1 0.000112284 -0.000013452 -0.000020810 15 1 0.000096499 -0.000018558 -0.000010340 16 1 0.000058129 0.000008591 0.000008452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420936 RMS 0.000133484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494677 RMS 0.000082427 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13286 0.00380 0.00921 0.01722 0.01844 Eigenvalues --- 0.02180 0.02290 0.02676 0.03165 0.03248 Eigenvalues --- 0.03503 0.04020 0.04997 0.05483 0.07463 Eigenvalues --- 0.08298 0.08751 0.09366 0.11310 0.11888 Eigenvalues --- 0.12016 0.12459 0.15155 0.15263 0.15901 Eigenvalues --- 0.17251 0.18983 0.27864 0.36032 0.36044 Eigenvalues --- 0.36049 0.36061 0.36070 0.36093 0.36102 Eigenvalues --- 0.36219 0.36368 0.36495 0.42820 0.46319 Eigenvalues --- 0.49949 0.508151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 A10 D17 D2 A16 1 0.26104 -0.23112 0.22370 0.21915 0.21852 D4 A25 D36 D42 D32 1 0.21355 -0.21326 0.20729 0.20650 0.18397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03250 0.16427 0.00031 -0.13286 2 R2 -0.65878 0.05240 0.00002 0.00380 3 R3 0.00172 0.00366 -0.00002 0.00921 4 R4 0.00143 0.00771 0.00002 0.01722 5 R5 -0.03258 -0.13199 -0.00004 0.01844 6 R6 0.00000 0.00037 0.00000 0.02180 7 R7 0.65879 -0.02749 -0.00005 0.02290 8 R8 -0.00173 -0.00043 0.00000 0.02676 9 R9 -0.00143 -0.00536 0.00002 0.03165 10 R10 -0.03249 0.13213 0.00001 0.03248 11 R11 -0.00143 0.00684 -0.00005 0.03503 12 R12 -0.00172 0.00073 -0.00002 0.04020 13 R13 0.03258 -0.14899 0.00000 0.04997 14 R14 0.00000 -0.00027 -0.00002 0.05483 15 R15 0.00143 -0.00696 0.00001 0.07463 16 R16 0.00173 -0.00345 0.00009 0.08298 17 A1 0.07335 0.17933 0.00003 0.08751 18 A2 -0.00250 -0.09884 -0.00005 0.09366 19 A3 -0.01447 -0.02163 0.00008 0.11310 20 A4 -0.01706 -0.05720 0.00003 0.11888 21 A5 0.00894 0.10800 -0.00001 0.12016 22 A6 -0.01569 -0.02712 -0.00001 0.12459 23 A7 0.00003 0.02490 0.00000 0.15155 24 A8 0.00841 -0.02530 0.00008 0.15263 25 A9 -0.00846 -0.01517 0.00013 0.15901 26 A10 -0.07329 -0.23112 0.00010 0.17251 27 A11 0.00252 0.10858 -0.00004 0.18983 28 A12 0.01441 0.04255 -0.00008 0.27864 29 A13 0.01708 -0.03063 0.00001 0.36032 30 A14 -0.00899 0.00402 0.00001 0.36044 31 A15 0.01567 0.00770 0.00000 0.36049 32 A16 -0.07336 0.21852 0.00000 0.36061 33 A17 -0.00890 0.05931 -0.00001 0.36070 34 A18 0.01704 -0.03130 -0.00001 0.36093 35 A19 0.01452 -0.01622 0.00003 0.36102 36 A20 0.00239 -0.07415 0.00001 0.36219 37 A21 0.01569 -0.04556 0.00001 0.36368 38 A22 -0.00002 0.00679 0.00002 0.36495 39 A23 -0.00847 -0.00841 -0.00004 0.42820 40 A24 0.00850 -0.01522 -0.00033 0.46319 41 A25 0.07329 -0.21326 0.00044 0.49949 42 A26 0.00894 -0.01239 -0.00036 0.50815 43 A27 -0.01708 -0.02340 0.000001000.00000 44 A28 -0.01440 0.04061 0.000001000.00000 45 A29 -0.00247 0.10054 0.000001000.00000 46 A30 -0.01567 0.01348 0.000001000.00000 47 D1 0.06164 0.16692 0.000001000.00000 48 D2 0.06337 0.21915 0.000001000.00000 49 D3 0.05400 0.16132 0.000001000.00000 50 D4 0.05572 0.21355 0.000001000.00000 51 D5 -0.01087 -0.11749 0.000001000.00000 52 D6 -0.00915 -0.06526 0.000001000.00000 53 D7 -0.00005 0.11585 0.000001000.00000 54 D8 0.03928 0.01192 0.000001000.00000 55 D9 0.08780 0.04830 0.000001000.00000 56 D10 -0.08789 0.04640 0.000001000.00000 57 D11 -0.04856 -0.05753 0.000001000.00000 58 D12 -0.00005 -0.02115 0.000001000.00000 59 D13 -0.03928 -0.02001 0.000001000.00000 60 D14 0.00005 -0.12394 0.000001000.00000 61 D15 0.04857 -0.08757 0.000001000.00000 62 D16 0.06180 0.11295 0.000001000.00000 63 D17 0.05404 0.22370 0.000001000.00000 64 D18 -0.01085 -0.06986 0.000001000.00000 65 D19 0.06343 0.05871 0.000001000.00000 66 D20 0.05566 0.16946 0.000001000.00000 67 D21 -0.00922 -0.12409 0.000001000.00000 68 D22 0.00007 0.15536 0.000001000.00000 69 D23 0.03925 0.04965 0.000001000.00000 70 D24 0.08785 0.01318 0.000001000.00000 71 D25 -0.08777 0.08388 0.000001000.00000 72 D26 -0.04859 -0.02183 0.000001000.00000 73 D27 0.00001 -0.05830 0.000001000.00000 74 D28 -0.03925 0.05611 0.000001000.00000 75 D29 -0.00007 -0.04961 0.000001000.00000 76 D30 0.04852 -0.08608 0.000001000.00000 77 D31 -0.06162 0.12807 0.000001000.00000 78 D32 -0.06336 0.18397 0.000001000.00000 79 D33 0.01092 -0.11262 0.000001000.00000 80 D34 0.00918 -0.05672 0.000001000.00000 81 D35 -0.05395 0.15139 0.000001000.00000 82 D36 -0.05570 0.20729 0.000001000.00000 83 D37 -0.06174 0.16425 0.000001000.00000 84 D38 0.01088 -0.02752 0.000001000.00000 85 D39 -0.05405 0.26104 0.000001000.00000 86 D40 -0.06337 0.10971 0.000001000.00000 87 D41 0.00925 -0.08206 0.000001000.00000 88 D42 -0.05568 0.20650 0.000001000.00000 RFO step: Lambda0=7.183845579D-07 Lambda=-1.75667441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089705 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00049 0.00000 0.00068 0.00068 2.62566 R2 5.94664 -0.00003 0.00000 -0.00014 -0.00014 5.94650 R3 2.03326 0.00003 0.00000 0.00006 0.00006 2.03332 R4 2.03006 0.00000 0.00000 0.00001 0.00001 2.03007 R5 2.62505 -0.00004 0.00000 0.00039 0.00039 2.62545 R6 2.03302 0.00001 0.00000 0.00005 0.00005 2.03307 R7 5.94649 0.00000 0.00000 -0.00059 -0.00059 5.94589 R8 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R9 2.03002 -0.00001 0.00000 0.00002 0.00002 2.03004 R10 2.62593 -0.00010 0.00000 -0.00075 -0.00075 2.62518 R11 2.03001 0.00002 0.00000 0.00006 0.00006 2.03007 R12 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R13 2.62558 -0.00046 0.00000 -0.00061 -0.00061 2.62497 R14 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R15 2.03000 0.00000 0.00000 0.00007 0.00007 2.03007 R16 2.03332 -0.00002 0.00000 -0.00005 -0.00005 2.03327 A1 1.00819 0.00004 0.00000 -0.00069 -0.00069 1.00750 A2 2.07728 -0.00005 0.00000 -0.00018 -0.00018 2.07710 A3 2.07416 0.00004 0.00000 0.00022 0.00022 2.07438 A4 2.45467 -0.00004 0.00000 -0.00101 -0.00101 2.45366 A5 1.69411 0.00006 0.00000 0.00131 0.00131 1.69542 A6 1.98648 -0.00002 0.00000 0.00001 0.00001 1.98650 A7 2.10270 0.00007 0.00000 0.00019 0.00019 2.10290 A8 2.06313 -0.00003 0.00000 -0.00012 -0.00012 2.06301 A9 2.06304 -0.00003 0.00000 -0.00009 -0.00009 2.06294 A10 1.00770 -0.00008 0.00000 0.00057 0.00057 1.00827 A11 2.07698 0.00009 0.00000 0.00054 0.00054 2.07751 A12 2.07449 -0.00001 0.00000 -0.00005 -0.00005 2.07444 A13 2.45482 0.00001 0.00000 0.00082 0.00082 2.45564 A14 1.69366 0.00001 0.00000 -0.00061 -0.00061 1.69304 A15 1.98692 -0.00003 0.00000 -0.00063 -0.00063 1.98629 A16 1.00785 0.00012 0.00000 -0.00024 -0.00024 1.00761 A17 1.69548 -0.00003 0.00000 -0.00007 -0.00007 1.69542 A18 2.45327 0.00001 0.00000 0.00009 0.00009 2.45336 A19 2.07501 0.00001 0.00000 0.00034 0.00034 2.07534 A20 2.07707 -0.00011 0.00000 -0.00026 -0.00026 2.07681 A21 1.98624 0.00004 0.00000 0.00010 0.00010 1.98634 A22 2.10361 -0.00008 0.00000 -0.00056 -0.00056 2.10305 A23 2.06257 0.00001 0.00000 0.00026 0.00026 2.06283 A24 2.06231 0.00007 0.00000 0.00065 0.00065 2.06297 A25 1.00739 -0.00002 0.00000 0.00085 0.00085 1.00824 A26 1.69350 -0.00002 0.00000 -0.00024 -0.00024 1.69326 A27 2.45471 0.00000 0.00000 0.00098 0.00098 2.45569 A28 2.07455 0.00002 0.00000 -0.00009 -0.00009 2.07447 A29 2.07790 -0.00001 0.00000 -0.00106 -0.00106 2.07684 A30 1.98653 0.00002 0.00000 0.00006 0.00006 1.98659 D1 0.76374 0.00006 0.00000 -0.00021 -0.00021 0.76353 D2 -2.02364 0.00004 0.00000 -0.00013 -0.00013 -2.02377 D3 3.10367 0.00003 0.00000 -0.00147 -0.00147 3.10220 D4 0.31629 0.00001 0.00000 -0.00139 -0.00139 0.31490 D5 -0.62480 -0.00002 0.00000 -0.00136 -0.00136 -0.62617 D6 2.87100 -0.00005 0.00000 -0.00128 -0.00128 2.86972 D7 -3.14068 0.00000 0.00000 0.00012 0.00012 -3.14055 D8 1.05112 -0.00003 0.00000 0.00026 0.00026 1.05138 D9 -1.43388 -0.00003 0.00000 -0.00112 -0.00112 -1.43499 D10 1.43580 0.00001 0.00000 0.00073 0.00073 1.43653 D11 -0.65559 -0.00002 0.00000 0.00086 0.00086 -0.65472 D12 -3.14059 -0.00002 0.00000 -0.00051 -0.00051 -3.14109 D13 -1.05034 0.00000 0.00000 -0.00032 -0.00032 -1.05066 D14 3.14146 -0.00003 0.00000 -0.00019 -0.00019 3.14128 D15 0.65646 -0.00003 0.00000 -0.00156 -0.00156 0.65490 D16 -0.76245 -0.00002 0.00000 -0.00034 -0.00034 -0.76279 D17 -3.10258 0.00001 0.00000 -0.00122 -0.00123 -3.10380 D18 0.62490 -0.00006 0.00000 -0.00075 -0.00075 0.62415 D19 2.02495 0.00000 0.00000 -0.00043 -0.00043 2.02452 D20 -0.31518 0.00003 0.00000 -0.00131 -0.00131 -0.31649 D21 -2.87089 -0.00004 0.00000 -0.00084 -0.00084 -2.87172 D22 -3.13993 -0.00006 0.00000 -0.00028 -0.00028 -3.14021 D23 -1.04940 -0.00005 0.00000 0.00022 0.00022 -1.04918 D24 1.43661 -0.00002 0.00000 0.00048 0.00048 1.43708 D25 -1.43434 -0.00002 0.00000 0.00088 0.00088 -1.43346 D26 0.65618 -0.00001 0.00000 0.00138 0.00138 0.65756 D27 -3.14099 0.00002 0.00000 0.00164 0.00164 -3.13936 D28 1.05212 -0.00007 0.00000 -0.00049 -0.00049 1.05163 D29 -3.14054 -0.00006 0.00000 0.00001 0.00001 -3.14053 D30 -0.65453 -0.00003 0.00000 0.00026 0.00026 -0.65427 D31 0.76397 -0.00003 0.00000 -0.00052 -0.00052 0.76345 D32 -2.02208 -0.00003 0.00000 -0.00176 -0.00176 -2.02384 D33 -0.62559 -0.00005 0.00000 -0.00002 -0.00002 -0.62561 D34 2.87155 -0.00005 0.00000 -0.00126 -0.00126 2.87029 D35 3.10223 0.00004 0.00000 -0.00035 -0.00035 3.10188 D36 0.31619 0.00004 0.00000 -0.00160 -0.00160 0.31459 D37 -0.76261 0.00004 0.00000 0.00001 0.00001 -0.76260 D38 0.62428 -0.00001 0.00000 0.00032 0.00032 0.62459 D39 -3.10224 0.00004 0.00000 -0.00166 -0.00166 -3.10390 D40 2.02349 0.00003 0.00000 0.00117 0.00117 2.02467 D41 -2.87281 -0.00002 0.00000 0.00148 0.00148 -2.87133 D42 -0.31614 0.00003 0.00000 -0.00050 -0.00050 -0.31664 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004626 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-5.191540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504589 0.080996 -0.453612 2 6 0 -1.122342 -0.506168 0.746251 3 6 0 -0.176027 0.104428 1.559816 4 6 0 0.176346 -0.103103 -1.559926 5 6 0 1.122815 0.505822 -0.745523 6 6 0 1.504092 -0.082476 0.453671 7 1 0 -2.212082 -0.430340 -1.082687 8 1 0 -1.301988 -1.558816 0.877110 9 1 0 1.303383 1.558445 -0.875432 10 1 0 1.566466 -1.153501 0.509003 11 1 0 2.213022 0.427206 1.082428 12 1 0 -1.569283 1.151869 -0.509281 13 1 0 0.128643 -0.387962 2.466721 14 1 0 -0.160524 1.176744 1.622353 15 1 0 0.160013 -1.175264 -1.625119 16 1 0 -0.128374 0.391814 -2.465439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389441 0.000000 3 C 2.412368 1.389326 0.000000 4 C 2.020735 2.677219 3.146430 0.000000 5 C 2.677488 2.879278 2.676321 1.389188 0.000000 6 C 3.146752 2.676429 2.020220 2.412033 1.389076 7 H 1.075986 2.130328 3.378508 2.457525 3.480174 8 H 2.121521 1.075855 2.121380 3.200581 3.574260 9 H 3.200858 3.574439 3.198945 2.121199 1.075870 10 H 3.447027 2.775791 2.392253 2.704855 2.126974 11 H 4.037315 3.479778 2.457568 3.378063 2.129821 12 H 1.074269 2.127252 2.705449 2.392913 2.778592 13 H 3.378716 2.130483 1.075988 4.036993 3.479331 14 H 2.704959 2.127167 1.074250 3.446504 2.775596 15 H 2.391969 2.777682 3.448817 1.074265 2.127610 16 H 2.457239 3.479841 4.035783 1.075989 2.129926 6 7 8 9 10 6 C 0.000000 7 H 4.036254 0.000000 8 H 3.198900 2.437731 0.000000 9 H 2.121183 4.044343 4.424553 0.000000 10 H 1.074266 4.163396 2.920242 3.056227 0.000000 11 H 1.075962 5.000465 4.042491 2.437285 1.801523 12 H 3.449132 1.801492 3.056361 2.924308 4.023004 13 H 2.457143 4.251951 2.438128 4.042091 2.546772 14 H 2.392154 3.756175 3.056405 2.920214 3.106781 15 H 2.705938 2.544794 2.923304 3.056548 2.555985 16 H 3.378032 2.632447 4.044127 2.437023 3.756034 11 12 13 14 15 11 H 0.000000 12 H 4.167074 0.000000 13 H 2.631616 3.756411 0.000000 14 H 2.546969 2.555207 1.801355 0.000000 15 H 3.756803 3.106623 4.167011 4.022531 0.000000 16 H 4.250971 2.545674 5.000032 4.162595 1.801399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979916 -1.204335 0.256139 2 6 0 1.412594 0.003235 -0.277818 3 6 0 0.974204 1.208026 0.257458 4 6 0 -0.974815 -1.208090 -0.256092 5 6 0 -1.412602 -0.002529 0.277583 6 6 0 -0.979301 1.203939 -0.257409 7 1 0 1.305376 -2.122964 -0.199867 8 1 0 1.804546 0.004770 -1.279734 9 1 0 -1.804793 -0.002763 1.279423 10 1 0 -0.824677 1.275016 -1.318110 11 1 0 -1.305847 2.123078 0.196734 12 1 0 0.827044 -1.276967 1.316991 13 1 0 1.296248 2.128976 -0.196292 14 1 0 0.819176 1.278228 1.318142 15 1 0 -0.820568 -1.280966 -1.316726 16 1 0 -1.296477 -2.127881 0.200272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911442 4.0332476 2.4716248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7586909414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000040 -0.000800 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322030 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028792 -0.000026393 0.000219109 2 6 -0.000032942 0.000065736 -0.000129613 3 6 0.000013243 0.000044915 -0.000011761 4 6 -0.000099679 0.000007318 -0.000107665 5 6 -0.000100670 0.000062252 -0.000154969 6 6 0.000093424 -0.000110277 0.000131835 7 1 0.000005732 -0.000008301 -0.000002686 8 1 0.000013261 0.000004937 -0.000010719 9 1 -0.000005062 -0.000015833 0.000007011 10 1 0.000015245 0.000019819 0.000028587 11 1 -0.000021802 0.000003860 0.000071611 12 1 0.000053840 -0.000015632 -0.000047786 13 1 -0.000003935 -0.000045408 -0.000023676 14 1 -0.000004320 0.000000217 0.000014969 15 1 0.000045841 0.000024525 0.000037170 16 1 -0.000000967 -0.000011734 -0.000021418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219109 RMS 0.000063368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278384 RMS 0.000041952 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14731 0.00251 0.00876 0.01677 0.01923 Eigenvalues --- 0.02144 0.02545 0.02735 0.03061 0.03375 Eigenvalues --- 0.03516 0.04026 0.04984 0.05434 0.07456 Eigenvalues --- 0.07884 0.08741 0.09275 0.11222 0.11846 Eigenvalues --- 0.12028 0.12470 0.15163 0.15341 0.15999 Eigenvalues --- 0.17309 0.19055 0.28013 0.36033 0.36044 Eigenvalues --- 0.36050 0.36063 0.36071 0.36093 0.36105 Eigenvalues --- 0.36230 0.36367 0.36512 0.42974 0.46600 Eigenvalues --- 0.50481 0.519791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D17 A10 A16 D36 1 0.25919 0.23560 -0.23370 0.22333 0.21956 A25 D4 D2 D42 A1 1 -0.21278 0.20971 0.20810 0.20328 0.18937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 0.17237 -0.00007 -0.14731 2 R2 -0.65880 0.06110 -0.00003 0.00251 3 R3 0.00172 0.00346 -0.00001 0.00876 4 R4 0.00143 0.00854 0.00000 0.01677 5 R5 -0.03256 -0.13259 0.00001 0.01923 6 R6 0.00000 0.00105 -0.00001 0.02144 7 R7 0.65876 0.01035 0.00003 0.02545 8 R8 -0.00173 -0.00065 0.00003 0.02735 9 R9 -0.00143 -0.00548 0.00002 0.03061 10 R10 -0.03252 0.13214 0.00005 0.03375 11 R11 -0.00143 0.00845 0.00004 0.03516 12 R12 -0.00172 -0.00037 -0.00002 0.04026 13 R13 0.03255 -0.16727 0.00001 0.04984 14 R14 0.00000 0.00076 0.00001 0.05434 15 R15 0.00143 -0.00619 -0.00002 0.07456 16 R16 0.00173 -0.00575 0.00005 0.07884 17 A1 0.07336 0.18937 0.00004 0.08741 18 A2 -0.00243 -0.10018 -0.00004 0.09275 19 A3 -0.01453 -0.01926 0.00000 0.11222 20 A4 -0.01704 -0.05294 0.00003 0.11846 21 A5 0.00895 0.09492 0.00003 0.12028 22 A6 -0.01568 -0.02536 -0.00002 0.12470 23 A7 -0.00002 0.03080 0.00001 0.15163 24 A8 0.00844 -0.02821 -0.00002 0.15341 25 A9 -0.00844 -0.01582 -0.00002 0.15999 26 A10 -0.07329 -0.23370 -0.00004 0.17309 27 A11 0.00257 0.10082 0.00000 0.19055 28 A12 0.01439 0.05199 0.00010 0.28013 29 A13 0.01709 -0.04896 -0.00001 0.36033 30 A14 -0.00897 0.02107 0.00000 0.36044 31 A15 0.01568 0.00875 0.00000 0.36050 32 A16 -0.07337 0.22333 -0.00001 0.36063 33 A17 -0.00888 0.04127 0.00001 0.36071 34 A18 0.01704 -0.02250 0.00001 0.36093 35 A19 0.01451 -0.01308 -0.00001 0.36105 36 A20 0.00241 -0.07440 -0.00003 0.36230 37 A21 0.01567 -0.04231 0.00001 0.36367 38 A22 0.00002 0.00357 -0.00004 0.36512 39 A23 -0.00845 -0.00846 0.00010 0.42974 40 A24 0.00845 -0.01233 0.00014 0.46600 41 A25 0.07329 -0.21278 -0.00005 0.50481 42 A26 0.00896 -0.00744 0.00029 0.51979 43 A27 -0.01704 -0.03488 0.000001000.00000 44 A28 -0.01442 0.04172 0.000001000.00000 45 A29 -0.00258 0.10343 0.000001000.00000 46 A30 -0.01567 0.01432 0.000001000.00000 47 D1 0.06166 0.16302 0.000001000.00000 48 D2 0.06339 0.20810 0.000001000.00000 49 D3 0.05396 0.16463 0.000001000.00000 50 D4 0.05569 0.20971 0.000001000.00000 51 D5 -0.01090 -0.10857 0.000001000.00000 52 D6 -0.00917 -0.06348 0.000001000.00000 53 D7 -0.00004 0.10561 0.000001000.00000 54 D8 0.03927 0.00385 0.000001000.00000 55 D9 0.08782 0.04826 0.000001000.00000 56 D10 -0.08786 0.02907 0.000001000.00000 57 D11 -0.04855 -0.07268 0.000001000.00000 58 D12 0.00000 -0.02828 0.000001000.00000 59 D13 -0.03926 -0.02082 0.000001000.00000 60 D14 0.00005 -0.12257 0.000001000.00000 61 D15 0.04860 -0.07817 0.000001000.00000 62 D16 0.06176 0.10512 0.000001000.00000 63 D17 0.05409 0.23560 0.000001000.00000 64 D18 -0.01084 -0.06322 0.000001000.00000 65 D19 0.06337 0.05758 0.000001000.00000 66 D20 0.05570 0.18806 0.000001000.00000 67 D21 -0.00922 -0.11076 0.000001000.00000 68 D22 0.00002 0.12684 0.000001000.00000 69 D23 0.03924 0.03550 0.000001000.00000 70 D24 0.08784 -0.01641 0.000001000.00000 71 D25 -0.08782 0.04785 0.000001000.00000 72 D26 -0.04861 -0.04348 0.000001000.00000 73 D27 0.00000 -0.09539 0.000001000.00000 74 D28 -0.03928 0.02678 0.000001000.00000 75 D29 -0.00007 -0.06456 0.000001000.00000 76 D30 0.04854 -0.11647 0.000001000.00000 77 D31 -0.06168 0.12835 0.000001000.00000 78 D32 -0.06340 0.18502 0.000001000.00000 79 D33 0.01091 -0.08893 0.000001000.00000 80 D34 0.00920 -0.03227 0.000001000.00000 81 D35 -0.05397 0.16289 0.000001000.00000 82 D36 -0.05568 0.21956 0.000001000.00000 83 D37 -0.06173 0.14822 0.000001000.00000 84 D38 0.01087 -0.03711 0.000001000.00000 85 D39 -0.05403 0.25919 0.000001000.00000 86 D40 -0.06336 0.09232 0.000001000.00000 87 D41 0.00924 -0.09302 0.000001000.00000 88 D42 -0.05566 0.20328 0.000001000.00000 RFO step: Lambda0=3.766234627D-08 Lambda=-8.99304137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156546 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 -0.00017 0.00000 -0.00030 -0.00030 2.62537 R2 5.94650 -0.00005 0.00000 0.00008 0.00008 5.94658 R3 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 R4 2.03007 -0.00002 0.00000 -0.00001 -0.00001 2.03007 R5 2.62545 -0.00003 0.00000 -0.00005 -0.00005 2.62540 R6 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R7 5.94589 0.00000 0.00000 0.00085 0.00085 5.94675 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R9 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R10 2.62518 0.00006 0.00000 0.00006 0.00006 2.62524 R11 2.03007 -0.00003 0.00000 -0.00001 -0.00001 2.03006 R12 2.03332 0.00001 0.00000 -0.00002 -0.00002 2.03330 R13 2.62497 0.00028 0.00000 0.00011 0.00011 2.62508 R14 2.03310 -0.00002 0.00000 0.00001 0.00001 2.03311 R15 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03005 R16 2.03327 0.00003 0.00000 0.00000 0.00000 2.03327 A1 1.00750 -0.00003 0.00000 0.00054 0.00054 1.00804 A2 2.07710 0.00001 0.00000 0.00022 0.00022 2.07732 A3 2.07438 0.00002 0.00000 0.00005 0.00005 2.07444 A4 2.45366 0.00001 0.00000 0.00144 0.00144 2.45510 A5 1.69542 -0.00001 0.00000 -0.00185 -0.00185 1.69358 A6 1.98650 0.00000 0.00000 -0.00002 -0.00002 1.98647 A7 2.10290 0.00000 0.00000 0.00026 0.00026 2.10316 A8 2.06301 -0.00001 0.00000 -0.00004 -0.00004 2.06297 A9 2.06294 0.00001 0.00000 -0.00004 -0.00004 2.06291 A10 1.00827 -0.00002 0.00000 -0.00043 -0.00043 1.00785 A11 2.07751 0.00000 0.00000 -0.00085 -0.00085 2.07666 A12 2.07444 0.00001 0.00000 0.00039 0.00039 2.07483 A13 2.45564 -0.00002 0.00000 -0.00157 -0.00157 2.45407 A14 1.69304 0.00002 0.00000 0.00168 0.00168 1.69473 A15 1.98629 0.00001 0.00000 0.00036 0.00036 1.98665 A16 1.00761 -0.00006 0.00000 0.00025 0.00025 1.00787 A17 1.69542 -0.00001 0.00000 -0.00139 -0.00139 1.69403 A18 2.45336 0.00003 0.00000 0.00081 0.00081 2.45417 A19 2.07534 -0.00004 0.00000 -0.00037 -0.00037 2.07497 A20 2.07681 0.00005 0.00000 0.00057 0.00057 2.07738 A21 1.98634 0.00000 0.00000 0.00012 0.00012 1.98646 A22 2.10305 0.00006 0.00000 0.00000 0.00000 2.10305 A23 2.06283 -0.00003 0.00000 -0.00010 -0.00010 2.06273 A24 2.06297 -0.00003 0.00000 -0.00011 -0.00011 2.06286 A25 1.00824 -0.00005 0.00000 -0.00050 -0.00050 1.00774 A26 1.69326 0.00004 0.00000 0.00122 0.00122 1.69449 A27 2.45569 -0.00003 0.00000 -0.00152 -0.00152 2.45417 A28 2.07447 0.00001 0.00000 0.00011 0.00011 2.07458 A29 2.07684 0.00003 0.00000 0.00035 0.00035 2.07719 A30 1.98659 -0.00002 0.00000 -0.00003 -0.00003 1.98655 D1 0.76353 -0.00002 0.00000 -0.00067 -0.00067 0.76286 D2 -2.02377 0.00000 0.00000 -0.00125 -0.00125 -2.02501 D3 3.10220 -0.00002 0.00000 0.00106 0.00106 3.10326 D4 0.31490 -0.00001 0.00000 0.00048 0.00048 0.31538 D5 -0.62617 0.00003 0.00000 0.00152 0.00152 -0.62465 D6 2.86972 0.00005 0.00000 0.00094 0.00094 2.87066 D7 -3.14055 -0.00003 0.00000 -0.00134 -0.00134 3.14129 D8 1.05138 -0.00003 0.00000 -0.00078 -0.00078 1.05061 D9 -1.43499 -0.00001 0.00000 -0.00062 -0.00062 -1.43561 D10 1.43653 0.00000 0.00000 -0.00165 -0.00165 1.43488 D11 -0.65472 0.00000 0.00000 -0.00109 -0.00109 -0.65581 D12 -3.14109 0.00002 0.00000 -0.00093 -0.00093 3.14116 D13 -1.05066 0.00001 0.00000 -0.00018 -0.00018 -1.05084 D14 3.14128 0.00001 0.00000 0.00038 0.00038 -3.14153 D15 0.65490 0.00003 0.00000 0.00054 0.00054 0.65545 D16 -0.76279 0.00001 0.00000 -0.00051 -0.00051 -0.76330 D17 -3.10380 0.00004 0.00000 0.00114 0.00114 -3.10267 D18 0.62415 0.00002 0.00000 0.00120 0.00120 0.62535 D19 2.02452 -0.00001 0.00000 0.00007 0.00007 2.02459 D20 -0.31649 0.00002 0.00000 0.00172 0.00172 -0.31478 D21 -2.87172 0.00000 0.00000 0.00178 0.00178 -2.86994 D22 -3.14021 0.00001 0.00000 -0.00224 -0.00224 3.14074 D23 -1.04918 -0.00002 0.00000 -0.00182 -0.00182 -1.05101 D24 1.43708 0.00001 0.00000 -0.00308 -0.00308 1.43400 D25 -1.43346 -0.00001 0.00000 -0.00339 -0.00339 -1.43685 D26 0.65756 -0.00004 0.00000 -0.00298 -0.00297 0.65459 D27 -3.13936 0.00000 0.00000 -0.00423 -0.00423 3.13959 D28 1.05163 0.00001 0.00000 -0.00169 -0.00169 1.04994 D29 -3.14053 -0.00002 0.00000 -0.00128 -0.00128 3.14137 D30 -0.65427 0.00001 0.00000 -0.00254 -0.00254 -0.65680 D31 0.76345 0.00000 0.00000 -0.00027 -0.00027 0.76318 D32 -2.02384 0.00000 0.00000 0.00040 0.00040 -2.02345 D33 -0.62561 0.00002 0.00000 0.00117 0.00117 -0.62443 D34 2.87029 0.00002 0.00000 0.00184 0.00184 2.87213 D35 3.10188 0.00000 0.00000 0.00054 0.00054 3.10242 D36 0.31459 0.00000 0.00000 0.00121 0.00121 0.31579 D37 -0.76260 -0.00002 0.00000 -0.00103 -0.00103 -0.76363 D38 0.62459 -0.00001 0.00000 0.00022 0.00022 0.62482 D39 -3.10390 0.00003 0.00000 0.00099 0.00099 -3.10291 D40 2.02467 -0.00002 0.00000 -0.00169 -0.00169 2.02297 D41 -2.87133 -0.00001 0.00000 -0.00044 -0.00044 -2.87177 D42 -0.31664 0.00003 0.00000 0.00032 0.00032 -0.31631 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005506 0.001800 NO RMS Displacement 0.001565 0.001200 NO Predicted change in Energy=-4.311735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504281 0.081947 -0.453606 2 6 0 -1.122592 -0.505891 0.745924 3 6 0 -0.176045 0.103487 1.560085 4 6 0 0.176482 -0.104268 -1.560080 5 6 0 1.122521 0.505955 -0.746097 6 6 0 1.504538 -0.081420 0.453379 7 1 0 -2.212750 -0.428037 -1.082671 8 1 0 -1.303423 -1.558367 0.876493 9 1 0 1.301567 1.558817 -0.876201 10 1 0 1.568153 -1.152333 0.509283 11 1 0 2.212364 0.429385 1.082465 12 1 0 -1.566942 1.152935 -0.509299 13 1 0 0.128237 -0.390876 2.466046 14 1 0 -0.160155 1.175678 1.624416 15 1 0 0.160738 -1.176530 -1.623641 16 1 0 -0.128839 0.389213 -2.466160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389285 0.000000 3 C 2.412391 1.389299 0.000000 4 C 2.020872 2.677041 3.146882 0.000000 5 C 2.676831 2.879322 2.677075 1.389220 0.000000 6 C 3.146792 2.677232 2.020729 2.412109 1.389132 7 H 1.075981 2.130320 3.378587 2.457880 3.479894 8 H 2.121352 1.075850 2.121329 3.200220 3.574833 9 H 3.198830 3.573634 3.199502 2.121169 1.075873 10 H 3.448253 2.777408 2.392382 2.705079 2.127083 11 H 4.036543 3.479933 2.457402 3.378261 2.130085 12 H 1.074265 2.127143 2.705234 2.392536 2.776305 13 H 3.378319 2.129934 1.075986 4.036602 3.480053 14 H 2.705753 2.127371 1.074237 3.448564 2.777250 15 H 2.392704 2.776964 3.447895 1.074260 2.127408 16 H 2.456955 3.479402 4.036647 1.075976 2.130293 6 7 8 9 10 6 C 0.000000 7 H 4.037056 0.000000 8 H 3.200788 2.437795 0.000000 9 H 2.121169 4.042356 4.424336 0.000000 10 H 1.074257 4.165831 2.923295 3.056300 0.000000 11 H 1.075960 5.000463 4.044051 2.437528 1.801494 12 H 3.447371 1.801471 3.056308 2.920223 4.022510 13 H 2.457803 4.251469 2.437081 4.043343 2.545996 14 H 2.392242 3.756776 3.056379 2.921731 3.106477 15 H 2.705379 2.546829 2.922369 3.056514 2.555536 16 H 3.378331 2.631468 4.043024 2.437623 3.756249 11 12 13 14 15 11 H 0.000000 12 H 4.164180 0.000000 13 H 2.632624 3.756283 0.000000 14 H 2.545488 2.555838 1.801555 0.000000 15 H 3.756480 3.106935 4.164594 4.023149 0.000000 16 H 4.251540 2.545725 5.000128 4.165611 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976925 -1.206253 0.257013 2 6 0 1.412659 -0.000276 -0.277653 3 6 0 0.977340 1.206138 0.256402 4 6 0 -0.977443 -1.205904 -0.257158 5 6 0 -1.412580 0.000089 0.277788 6 6 0 -0.977220 1.206205 -0.256472 7 1 0 1.300881 -2.126151 -0.197492 8 1 0 1.805332 -0.000569 -1.279282 9 1 0 -1.803595 -0.000210 1.280091 10 1 0 -0.823238 1.278038 -1.317206 11 1 0 -1.300771 2.125775 0.198935 12 1 0 0.822260 -1.277384 1.317703 13 1 0 1.301544 2.125318 -0.199390 14 1 0 0.823222 1.278453 1.317063 15 1 0 -0.823014 -1.277498 -1.317846 16 1 0 -1.300712 -2.125764 0.197902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909763 4.0327226 2.4713858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7524563728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 -0.000025 0.001105 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322264 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015449 0.000035548 0.000077681 2 6 -0.000010677 0.000030698 -0.000040311 3 6 -0.000024367 -0.000021212 -0.000023492 4 6 -0.000099566 -0.000004414 -0.000014809 5 6 -0.000087516 0.000068007 -0.000072892 6 6 0.000015424 -0.000115760 0.000110770 7 1 0.000020689 -0.000026616 -0.000008517 8 1 0.000028186 -0.000003733 -0.000020747 9 1 0.000026692 -0.000020581 -0.000016471 10 1 0.000013737 0.000010156 0.000008256 11 1 0.000001089 0.000012163 0.000022090 12 1 0.000006586 -0.000016719 -0.000027128 13 1 0.000040279 0.000022192 0.000008043 14 1 0.000001973 -0.000002133 -0.000001914 15 1 0.000018719 0.000018506 0.000011904 16 1 0.000033303 0.000013896 -0.000012463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115760 RMS 0.000039756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175315 RMS 0.000026041 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 23 24 25 26 27 28 29 30 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15060 0.00725 0.00887 0.01627 0.01945 Eigenvalues --- 0.01958 0.02529 0.02608 0.02996 0.03383 Eigenvalues --- 0.03451 0.04007 0.04933 0.05459 0.07412 Eigenvalues --- 0.07500 0.08641 0.09273 0.11189 0.11842 Eigenvalues --- 0.12020 0.12514 0.15166 0.15354 0.16124 Eigenvalues --- 0.17330 0.19246 0.28140 0.36032 0.36043 Eigenvalues --- 0.36051 0.36063 0.36072 0.36092 0.36108 Eigenvalues --- 0.36233 0.36366 0.36514 0.43080 0.46895 Eigenvalues --- 0.50814 0.531531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D17 A10 A16 D36 1 0.24811 0.23646 -0.23471 0.22256 0.21921 D2 A25 D4 D42 A1 1 0.21773 -0.21573 0.19771 0.19678 0.19051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.17188 -0.00003 -0.15060 2 R2 -0.65877 0.05773 0.00002 0.00725 3 R3 0.00172 0.00392 -0.00003 0.00887 4 R4 0.00143 0.00771 0.00001 0.01627 5 R5 -0.03252 -0.13746 -0.00003 0.01945 6 R6 0.00000 0.00119 -0.00002 0.01958 7 R7 0.65879 0.00992 -0.00001 0.02529 8 R8 -0.00173 -0.00060 -0.00001 0.02608 9 R9 -0.00143 -0.00505 0.00002 0.02996 10 R10 -0.03256 0.13469 0.00002 0.03383 11 R11 -0.00143 0.00743 -0.00003 0.03451 12 R12 -0.00172 0.00019 -0.00001 0.04007 13 R13 0.03255 -0.16387 0.00000 0.04933 14 R14 0.00000 -0.00044 0.00001 0.05459 15 R15 0.00143 -0.00718 -0.00005 0.07412 16 R16 0.00173 -0.00439 0.00001 0.07500 17 A1 0.07335 0.19051 -0.00001 0.08641 18 A2 -0.00250 -0.10607 -0.00003 0.09273 19 A3 -0.01445 -0.01053 0.00000 0.11189 20 A4 -0.01704 -0.07283 0.00002 0.11842 21 A5 0.00889 0.10954 0.00002 0.12020 22 A6 -0.01567 -0.02435 -0.00003 0.12514 23 A7 -0.00003 0.03050 0.00001 0.15166 24 A8 0.00844 -0.03192 0.00000 0.15354 25 A9 -0.00841 -0.01492 0.00002 0.16124 26 A10 -0.07329 -0.23471 -0.00002 0.17330 27 A11 0.00248 0.10110 0.00001 0.19246 28 A12 0.01447 0.05595 0.00007 0.28140 29 A13 0.01705 -0.04676 0.00000 0.36032 30 A14 -0.00898 0.02218 0.00000 0.36043 31 A15 0.01568 0.00501 0.00000 0.36051 32 A16 -0.07338 0.22256 0.00000 0.36063 33 A17 -0.00887 0.03777 0.00001 0.36072 34 A18 0.01708 -0.01976 0.00000 0.36092 35 A19 0.01444 -0.01440 0.00000 0.36108 36 A20 0.00245 -0.07294 -0.00002 0.36233 37 A21 0.01567 -0.04162 0.00001 0.36366 38 A22 0.00004 0.00612 -0.00003 0.36514 39 A23 -0.00848 -0.01013 0.00009 0.43080 40 A24 0.00845 -0.01167 0.00012 0.46895 41 A25 0.07332 -0.21573 0.00002 0.50814 42 A26 0.00899 -0.01066 0.00014 0.53153 43 A27 -0.01709 -0.02469 0.000001000.00000 44 A28 -0.01444 0.04331 0.000001000.00000 45 A29 -0.00250 0.10245 0.000001000.00000 46 A30 -0.01568 0.01156 0.000001000.00000 47 D1 0.06166 0.16300 0.000001000.00000 48 D2 0.06336 0.21773 0.000001000.00000 49 D3 0.05401 0.14298 0.000001000.00000 50 D4 0.05571 0.19771 0.000001000.00000 51 D5 -0.01089 -0.12313 0.000001000.00000 52 D6 -0.00919 -0.06840 0.000001000.00000 53 D7 0.00007 0.10787 0.000001000.00000 54 D8 0.03932 0.00176 0.000001000.00000 55 D9 0.08784 0.04138 0.000001000.00000 56 D10 -0.08785 0.03003 0.000001000.00000 57 D11 -0.04859 -0.07609 0.000001000.00000 58 D12 -0.00008 -0.03647 0.000001000.00000 59 D13 -0.03922 -0.01843 0.000001000.00000 60 D14 0.00003 -0.12454 0.000001000.00000 61 D15 0.04855 -0.08492 0.000001000.00000 62 D16 0.06174 0.10842 0.000001000.00000 63 D17 0.05400 0.23646 0.000001000.00000 64 D18 -0.01087 -0.06185 0.000001000.00000 65 D19 0.06338 0.05032 0.000001000.00000 66 D20 0.05564 0.17836 0.000001000.00000 67 D21 -0.00923 -0.11995 0.000001000.00000 68 D22 -0.00004 0.12926 0.000001000.00000 69 D23 0.03922 0.03839 0.000001000.00000 70 D24 0.08783 -0.01447 0.000001000.00000 71 D25 -0.08780 0.04926 0.000001000.00000 72 D26 -0.04854 -0.04160 0.000001000.00000 73 D27 0.00006 -0.09447 0.000001000.00000 74 D28 -0.03929 0.02542 0.000001000.00000 75 D29 -0.00003 -0.06544 0.000001000.00000 76 D30 0.04858 -0.11831 0.000001000.00000 77 D31 -0.06168 0.13028 0.000001000.00000 78 D32 -0.06340 0.18191 0.000001000.00000 79 D33 0.01091 -0.08283 0.000001000.00000 80 D34 0.00919 -0.03120 0.000001000.00000 81 D35 -0.05400 0.16758 0.000001000.00000 82 D36 -0.05572 0.21921 0.000001000.00000 83 D37 -0.06175 0.14885 0.000001000.00000 84 D38 0.01086 -0.04390 0.000001000.00000 85 D39 -0.05404 0.24811 0.000001000.00000 86 D40 -0.06340 0.09752 0.000001000.00000 87 D41 0.00922 -0.09523 0.000001000.00000 88 D42 -0.05568 0.19678 0.000001000.00000 RFO step: Lambda0=4.858853042D-09 Lambda=-4.64623771D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054240 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62533 R2 5.94658 -0.00005 0.00000 -0.00041 -0.00041 5.94617 R3 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R4 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R5 2.62540 0.00000 0.00000 -0.00003 -0.00003 2.62537 R6 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R7 5.94675 -0.00004 0.00000 -0.00038 -0.00038 5.94637 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R9 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R10 2.62524 0.00003 0.00000 0.00006 0.00006 2.62530 R11 2.03006 -0.00002 0.00000 -0.00006 -0.00006 2.03000 R12 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R13 2.62508 0.00018 0.00000 0.00035 0.00035 2.62543 R14 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R15 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R16 2.03327 0.00002 0.00000 0.00007 0.00007 2.03334 A1 1.00804 -0.00004 0.00000 -0.00024 -0.00024 1.00781 A2 2.07732 0.00001 0.00000 -0.00011 -0.00011 2.07721 A3 2.07444 0.00002 0.00000 0.00029 0.00029 2.07473 A4 2.45510 -0.00002 0.00000 -0.00071 -0.00071 2.45439 A5 1.69358 0.00003 0.00000 0.00059 0.00059 1.69417 A6 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98651 A7 2.10316 0.00001 0.00000 -0.00011 -0.00011 2.10305 A8 2.06297 -0.00001 0.00000 -0.00005 -0.00005 2.06291 A9 2.06291 0.00000 0.00000 -0.00001 -0.00001 2.06290 A10 1.00785 -0.00003 0.00000 -0.00010 -0.00010 1.00775 A11 2.07666 0.00002 0.00000 0.00045 0.00045 2.07711 A12 2.07483 0.00000 0.00000 -0.00004 -0.00004 2.07478 A13 2.45407 0.00000 0.00000 0.00036 0.00036 2.45443 A14 1.69473 0.00001 0.00000 -0.00046 -0.00046 1.69427 A15 1.98665 -0.00001 0.00000 -0.00016 -0.00016 1.98649 A16 1.00787 -0.00004 0.00000 -0.00017 -0.00017 1.00769 A17 1.69403 0.00000 0.00000 0.00041 0.00041 1.69444 A18 2.45417 0.00002 0.00000 0.00011 0.00011 2.45428 A19 2.07497 -0.00003 0.00000 -0.00014 -0.00014 2.07483 A20 2.07738 0.00003 0.00000 -0.00027 -0.00027 2.07710 A21 1.98646 0.00000 0.00000 0.00001 0.00001 1.98647 A22 2.10305 0.00002 0.00000 0.00021 0.00021 2.10325 A23 2.06273 -0.00001 0.00000 0.00007 0.00007 2.06281 A24 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 A25 1.00774 -0.00004 0.00000 -0.00007 -0.00007 1.00767 A26 1.69449 0.00002 0.00000 -0.00004 -0.00004 1.69445 A27 2.45417 0.00000 0.00000 0.00017 0.00017 2.45433 A28 2.07458 0.00001 0.00000 0.00019 0.00019 2.07477 A29 2.07719 0.00002 0.00000 -0.00024 -0.00024 2.07695 A30 1.98655 -0.00001 0.00000 0.00003 0.00003 1.98658 D1 0.76286 0.00000 0.00000 0.00030 0.00030 0.76316 D2 -2.02501 0.00002 0.00000 0.00086 0.00086 -2.02415 D3 3.10326 -0.00003 0.00000 -0.00055 -0.00055 3.10271 D4 0.31538 -0.00002 0.00000 0.00001 0.00001 0.31540 D5 -0.62465 0.00001 0.00000 -0.00014 -0.00014 -0.62478 D6 2.87066 0.00003 0.00000 0.00043 0.00043 2.87109 D7 3.14129 0.00000 0.00000 0.00021 0.00021 3.14150 D8 1.05061 -0.00001 0.00000 -0.00006 -0.00006 1.05054 D9 -1.43561 -0.00002 0.00000 -0.00035 -0.00035 -1.43596 D10 1.43488 0.00002 0.00000 0.00033 0.00033 1.43520 D11 -0.65581 0.00001 0.00000 0.00005 0.00005 -0.65576 D12 3.14116 0.00000 0.00000 -0.00023 -0.00023 3.14093 D13 -1.05084 0.00001 0.00000 0.00022 0.00022 -1.05062 D14 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D15 0.65545 0.00000 0.00000 -0.00034 -0.00034 0.65510 D16 -0.76330 0.00001 0.00000 0.00015 0.00015 -0.76315 D17 -3.10267 0.00002 0.00000 -0.00011 -0.00011 -3.10277 D18 0.62535 -0.00001 0.00000 -0.00051 -0.00051 0.62484 D19 2.02459 -0.00001 0.00000 -0.00042 -0.00042 2.02416 D20 -0.31478 0.00000 0.00000 -0.00068 -0.00068 -0.31546 D21 -2.86994 -0.00002 0.00000 -0.00108 -0.00108 -2.87102 D22 3.14074 0.00002 0.00000 0.00087 0.00087 -3.14157 D23 -1.05101 0.00000 0.00000 0.00047 0.00047 -1.05054 D24 1.43400 0.00002 0.00000 0.00157 0.00157 1.43557 D25 -1.43685 0.00002 0.00000 0.00132 0.00132 -1.43553 D26 0.65459 0.00000 0.00000 0.00092 0.00092 0.65551 D27 3.13959 0.00002 0.00000 0.00202 0.00202 -3.14157 D28 1.04994 0.00001 0.00000 0.00060 0.00060 1.05054 D29 3.14137 -0.00001 0.00000 0.00020 0.00020 3.14157 D30 -0.65680 0.00002 0.00000 0.00130 0.00130 -0.65550 D31 0.76318 -0.00001 0.00000 0.00005 0.00005 0.76323 D32 -2.02345 -0.00002 0.00000 -0.00078 -0.00078 -2.02423 D33 -0.62443 0.00000 0.00000 -0.00050 -0.00050 -0.62493 D34 2.87213 0.00000 0.00000 -0.00133 -0.00133 2.87080 D35 3.10242 0.00000 0.00000 0.00024 0.00024 3.10266 D36 0.31579 -0.00001 0.00000 -0.00058 -0.00058 0.31521 D37 -0.76363 0.00000 0.00000 0.00037 0.00037 -0.76326 D38 0.62482 0.00000 0.00000 0.00012 0.00012 0.62493 D39 -3.10291 0.00002 0.00000 0.00010 0.00010 -3.10281 D40 2.02297 0.00001 0.00000 0.00121 0.00121 2.02418 D41 -2.87177 0.00000 0.00000 0.00096 0.00096 -2.87081 D42 -0.31631 0.00002 0.00000 0.00094 0.00094 -0.31537 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-2.298809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1468 5.9361 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.077 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1469 1.5528 5.9361 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3891 1.3161 1.5089 -DE/DX = 0.0002 ! ! R14 R(5,9) 1.0759 1.0769 1.077 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7566 29.3313 111.3457 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0217 121.8587 109.9719 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8566 121.8337 109.9703 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6668 145.9357 108.3468 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0347 95.2851 109.404 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8166 116.3073 107.7157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5023 124.8238 124.8066 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1992 119.6657 115.505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1959 115.5029 119.6804 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7454 111.3444 29.3897 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.984 109.9722 121.8659 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8788 109.9766 121.825 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6079 108.3466 145.982 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1007 109.4029 95.2213 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8267 107.7113 116.3089 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7465 111.3457 29.3313 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0606 109.404 95.2851 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6136 108.3468 145.9357 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8872 109.9703 121.8337 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0249 109.9719 121.8587 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8159 107.7157 116.3073 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4957 124.8066 124.8238 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1859 115.505 119.6657 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1931 119.6804 115.5029 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7393 29.3897 111.3444 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0869 95.2213 109.4029 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6135 145.982 108.3466 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8645 121.825 109.9766 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.014 121.8659 109.9722 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8212 116.3089 107.7113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7088 26.8474 114.6604 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -116.0247 -152.101 -64.3009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.8038 179.1089 -125.2338 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0702 0.1605 55.8049 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7896 -1.0752 -6.7743 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4769 179.9765 174.2644 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9827 -179.9833 -179.955 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1952 23.558 58.2744 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2543 -135.0191 -58.8943 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2124 135.1246 58.9838 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5751 -21.334 -62.7867 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9754 -179.9112 -179.9555 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2088 -23.5327 -58.191 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -179.9963 -179.9913 -179.9615 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5542 21.4316 62.8697 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.734 -114.6886 -26.8395 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7697 125.2064 -179.0967 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8302 6.7482 1.0735 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0002 64.2989 152.0815 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0355 -55.8061 -0.1757 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4356 -174.2642 179.9945 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0487 -179.955 -179.9833 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2182 -58.191 -23.5327 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.1623 58.9838 135.1246 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.3254 -58.8943 -135.0191 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5051 62.8697 21.4316 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.1145 -179.9555 -179.9112 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1569 58.2744 23.558 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9874 -179.9615 -179.9913 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.6321 -62.7867 -21.334 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7267 114.6604 26.8474 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.935 -64.3009 -152.101 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7774 -6.7743 -1.0752 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5609 174.2644 179.9765 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7554 -125.2338 179.1089 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0937 55.8049 0.1605 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7526 -26.8395 -114.6886 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7993 1.0735 6.7482 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7837 -179.0967 125.2064 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9078 152.0815 64.2989 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5404 179.9945 -174.2642 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1234 -0.1757 -55.8061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504281 0.081947 -0.453606 2 6 0 -1.122592 -0.505891 0.745924 3 6 0 -0.176045 0.103487 1.560085 4 6 0 0.176482 -0.104268 -1.560080 5 6 0 1.122521 0.505955 -0.746097 6 6 0 1.504538 -0.081420 0.453379 7 1 0 -2.212750 -0.428037 -1.082671 8 1 0 -1.303423 -1.558367 0.876493 9 1 0 1.301567 1.558817 -0.876201 10 1 0 1.568153 -1.152333 0.509283 11 1 0 2.212364 0.429385 1.082465 12 1 0 -1.566942 1.152935 -0.509299 13 1 0 0.128237 -0.390876 2.466046 14 1 0 -0.160155 1.175678 1.624416 15 1 0 0.160738 -1.176530 -1.623641 16 1 0 -0.128839 0.389213 -2.466160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389285 0.000000 3 C 2.412391 1.389299 0.000000 4 C 2.020872 2.677041 3.146882 0.000000 5 C 2.676831 2.879322 2.677075 1.389220 0.000000 6 C 3.146792 2.677232 2.020729 2.412109 1.389132 7 H 1.075981 2.130320 3.378587 2.457880 3.479894 8 H 2.121352 1.075850 2.121329 3.200220 3.574833 9 H 3.198830 3.573634 3.199502 2.121169 1.075873 10 H 3.448253 2.777408 2.392382 2.705079 2.127083 11 H 4.036543 3.479933 2.457402 3.378261 2.130085 12 H 1.074265 2.127143 2.705234 2.392536 2.776305 13 H 3.378319 2.129934 1.075986 4.036602 3.480053 14 H 2.705753 2.127371 1.074237 3.448564 2.777250 15 H 2.392704 2.776964 3.447895 1.074260 2.127408 16 H 2.456955 3.479402 4.036647 1.075976 2.130293 6 7 8 9 10 6 C 0.000000 7 H 4.037056 0.000000 8 H 3.200788 2.437795 0.000000 9 H 2.121169 4.042356 4.424336 0.000000 10 H 1.074257 4.165831 2.923295 3.056300 0.000000 11 H 1.075960 5.000463 4.044051 2.437528 1.801494 12 H 3.447371 1.801471 3.056308 2.920223 4.022510 13 H 2.457803 4.251469 2.437081 4.043343 2.545996 14 H 2.392242 3.756776 3.056379 2.921731 3.106477 15 H 2.705379 2.546829 2.922369 3.056514 2.555536 16 H 3.378331 2.631468 4.043024 2.437623 3.756249 11 12 13 14 15 11 H 0.000000 12 H 4.164180 0.000000 13 H 2.632624 3.756283 0.000000 14 H 2.545488 2.555838 1.801555 0.000000 15 H 3.756480 3.106935 4.164594 4.023149 0.000000 16 H 4.251540 2.545725 5.000128 4.165611 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976925 -1.206253 0.257013 2 6 0 1.412659 -0.000276 -0.277653 3 6 0 0.977340 1.206138 0.256402 4 6 0 -0.977443 -1.205904 -0.257158 5 6 0 -1.412580 0.000089 0.277788 6 6 0 -0.977220 1.206205 -0.256472 7 1 0 1.300881 -2.126151 -0.197492 8 1 0 1.805332 -0.000569 -1.279282 9 1 0 -1.803595 -0.000210 1.280091 10 1 0 -0.823238 1.278038 -1.317206 11 1 0 -1.300771 2.125775 0.198935 12 1 0 0.822260 -1.277384 1.317703 13 1 0 1.301544 2.125318 -0.199390 14 1 0 0.823222 1.278453 1.317063 15 1 0 -0.823014 -1.277498 -1.317846 16 1 0 -1.300712 -2.125764 0.197902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909763 4.0327226 2.4713858 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03228 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65471 -0.63085 -0.60681 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50792 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33704 -0.28111 Alpha virt. eigenvalues -- 0.14418 0.20667 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34106 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88840 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98267 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12133 1.14690 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48864 1.61264 1.62736 1.67681 Alpha virt. eigenvalues -- 1.77712 1.95821 2.00048 2.28234 2.30795 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373025 0.438427 -0.112826 0.093313 -0.055797 -0.018446 2 C 0.438427 5.303664 0.438431 -0.055732 -0.052593 -0.055715 3 C -0.112826 0.438431 5.372983 -0.018450 -0.055772 0.093368 4 C 0.093313 -0.055732 -0.018450 5.372914 0.438537 -0.112908 5 C -0.055797 -0.052593 -0.055772 0.438537 5.303699 0.438401 6 C -0.018446 -0.055715 0.093368 -0.112908 0.438401 5.372970 7 H 0.387642 -0.044456 0.003382 -0.010520 0.001081 0.000187 8 H -0.042356 0.407681 -0.042357 0.000213 0.000009 0.000218 9 H 0.000215 0.000010 0.000217 -0.042383 0.407685 -0.042383 10 H 0.000461 -0.006370 -0.020981 0.000549 -0.049762 0.397083 11 H 0.000187 0.001080 -0.010551 0.003387 -0.044486 0.387669 12 H 0.397093 -0.049778 0.000556 -0.020992 -0.006397 0.000461 13 H 0.003387 -0.044527 0.387653 0.000187 0.001082 -0.010520 14 H 0.000556 -0.049726 0.397093 0.000460 -0.006389 -0.021007 15 H -0.020957 -0.006377 0.000461 0.397069 -0.049714 0.000552 16 H -0.010560 0.001081 0.000187 0.387641 -0.044467 0.003386 7 8 9 10 11 12 1 C 0.387642 -0.042356 0.000215 0.000461 0.000187 0.397093 2 C -0.044456 0.407681 0.000010 -0.006370 0.001080 -0.049778 3 C 0.003382 -0.042357 0.000217 -0.020981 -0.010551 0.000556 4 C -0.010520 0.000213 -0.042383 0.000549 0.003387 -0.020992 5 C 0.001081 0.000009 0.407685 -0.049762 -0.044486 -0.006397 6 C 0.000187 0.000218 -0.042383 0.397083 0.387669 0.000461 7 H 0.471735 -0.002375 -0.000016 -0.000011 0.000000 -0.024083 8 H -0.002375 0.468674 0.000004 0.000395 -0.000016 0.002275 9 H -0.000016 0.000004 0.468762 0.002276 -0.002379 0.000400 10 H -0.000011 0.000395 0.002276 0.474398 -0.024071 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024071 0.471738 -0.000011 12 H -0.024083 0.002275 0.000400 -0.000005 -0.000011 0.474459 13 H -0.000062 -0.002381 -0.000016 -0.000561 -0.000290 -0.000042 14 H -0.000042 0.002273 0.000398 0.000958 -0.000564 0.001855 15 H -0.000559 0.000396 0.002274 0.001857 -0.000042 0.000958 16 H -0.000291 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000556 -0.020957 -0.010560 2 C -0.044527 -0.049726 -0.006377 0.001081 3 C 0.387653 0.397093 0.000461 0.000187 4 C 0.000187 0.000460 0.397069 0.387641 5 C 0.001082 -0.006389 -0.049714 -0.044467 6 C -0.010520 -0.021007 0.000552 0.003386 7 H -0.000062 -0.000042 -0.000559 -0.000291 8 H -0.002381 0.002273 0.000396 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002376 10 H -0.000561 0.000958 0.001857 -0.000042 11 H -0.000290 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000958 -0.000563 13 H 0.471818 -0.024073 -0.000011 0.000000 14 H -0.024073 0.474384 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474354 -0.024079 16 H 0.000000 -0.000011 -0.024079 0.471727 Mulliken charges: 1 1 C -0.433365 2 C -0.225101 3 C -0.433393 4 C -0.433285 5 C -0.225118 6 C -0.433316 7 H 0.218388 8 H 0.207364 9 H 0.207312 10 H 0.223826 11 H 0.218412 12 H 0.223813 13 H 0.218357 14 H 0.223839 15 H 0.223823 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008836 2 C -0.017737 3 C 0.008803 4 C 0.008982 5 C -0.017806 6 C 0.008922 Electronic spatial extent (au): = 569.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.0009 Z= -0.0001 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6427 ZZ= -36.8765 XY= 0.0001 XZ= -2.0255 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3212 ZZ= 2.0874 XY= 0.0001 XZ= -2.0255 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0208 YYY= -0.0099 ZZZ= 0.0020 XYY= 0.0010 XXY= 0.0009 XXZ= -0.0093 XZZ= -0.0012 YZZ= 0.0022 YYZ= 0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7262 YYYY= -308.1942 ZZZZ= -86.4993 XXXY= -0.0002 XXXZ= -13.2414 YYYX= -0.0078 YYYZ= 0.0008 ZZZX= -2.6554 ZZZY= 0.0034 XXYY= -111.4854 XXZZ= -73.4763 YYZZ= -68.8248 XXYZ= -0.0004 YYXZ= -4.0250 ZZXY= 0.0030 N-N= 2.317524563728D+02 E-N=-1.001845707213D+03 KE= 2.312265972538D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|HS3911|12-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.5042811653,0.0819466834,-0.45360609|C,-1.1225923135,-0.50589127 86,0.7459237403|C,-0.1760447041,0.103486555,1.5600851059|C,0.176481600 6,-0.1042677577,-1.5600799425|C,1.1225211511,0.5059549815,-0.746096753 |C,1.5045375975,-0.0814198195,0.4533791388|H,-2.2127502377,-0.42803738 77,-1.0826711562|H,-1.3034234943,-1.5583668,0.8764927315|H,1.301566908 7,1.5588170574,-0.876201289|H,1.5681525114,-1.1523330775,0.5092826413| H,2.2123640736,0.4293851148,1.0824654113|H,-1.566942113,1.1529354089,- 0.5092990412|H,0.128236672,-0.3908761562,2.4660455122|H,-0.1601550677, 1.1756775749,1.6244156892|H,0.1607382446,-1.1765296574,-1.6236413053|H ,-0.128839254,0.3892128486,-2.4661599032||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6193223|RMSD=9.617e-009|RMSF=3.976e-005|Dipole=-0.00063 61,-0.0001437,-0.0000113|Quadrupole=-2.2924439,1.8896132,0.4028307,0.4 386653,3.136751,-0.2826761|PG=C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:46:13 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5042811653,0.0819466834,-0.45360609 C,0,-1.1225923135,-0.5058912786,0.7459237403 C,0,-0.1760447041,0.103486555,1.5600851059 C,0,0.1764816006,-0.1042677577,-1.5600799425 C,0,1.1225211511,0.5059549815,-0.746096753 C,0,1.5045375975,-0.0814198195,0.4533791388 H,0,-2.2127502377,-0.4280373877,-1.0826711562 H,0,-1.3034234943,-1.5583668,0.8764927315 H,0,1.3015669087,1.5588170574,-0.876201289 H,0,1.5681525114,-1.1523330775,0.5092826413 H,0,2.2123640736,0.4293851148,1.0824654113 H,0,-1.566942113,1.1529354089,-0.5092990412 H,0,0.128236672,-0.3908761562,2.4660455122 H,0,-0.1601550677,1.1756775749,1.6244156892 H,0,0.1607382446,-1.1765296574,-1.6236413053 H,0,-0.128839254,0.3892128486,-2.4661599032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1468 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1469 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3891 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7566 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0217 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8566 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6668 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0347 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8166 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5023 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1992 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1959 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7454 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.984 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8788 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6079 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1007 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8267 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7465 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0606 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6136 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8872 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0249 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8159 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4957 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1859 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1931 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7393 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0869 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6135 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8645 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.014 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8212 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7088 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -116.0247 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.8038 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0702 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7896 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4769 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9827 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1952 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2543 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2124 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5751 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9754 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2088 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -179.9963 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5542 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.734 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7697 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8302 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 116.0002 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0355 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4356 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9513 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2182 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.1623 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.3254 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5051 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.8855 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1569 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9874 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.6321 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7267 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.935 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7774 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5609 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7554 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0937 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7526 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7993 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7837 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9078 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5404 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1234 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504281 0.081947 -0.453606 2 6 0 -1.122592 -0.505891 0.745924 3 6 0 -0.176045 0.103487 1.560085 4 6 0 0.176482 -0.104268 -1.560080 5 6 0 1.122521 0.505955 -0.746097 6 6 0 1.504538 -0.081420 0.453379 7 1 0 -2.212750 -0.428037 -1.082671 8 1 0 -1.303423 -1.558367 0.876493 9 1 0 1.301567 1.558817 -0.876201 10 1 0 1.568153 -1.152333 0.509283 11 1 0 2.212364 0.429385 1.082465 12 1 0 -1.566942 1.152935 -0.509299 13 1 0 0.128237 -0.390876 2.466046 14 1 0 -0.160155 1.175678 1.624416 15 1 0 0.160738 -1.176530 -1.623641 16 1 0 -0.128839 0.389213 -2.466160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389285 0.000000 3 C 2.412391 1.389299 0.000000 4 C 2.020872 2.677041 3.146882 0.000000 5 C 2.676831 2.879322 2.677075 1.389220 0.000000 6 C 3.146792 2.677232 2.020729 2.412109 1.389132 7 H 1.075981 2.130320 3.378587 2.457880 3.479894 8 H 2.121352 1.075850 2.121329 3.200220 3.574833 9 H 3.198830 3.573634 3.199502 2.121169 1.075873 10 H 3.448253 2.777408 2.392382 2.705079 2.127083 11 H 4.036543 3.479933 2.457402 3.378261 2.130085 12 H 1.074265 2.127143 2.705234 2.392536 2.776305 13 H 3.378319 2.129934 1.075986 4.036602 3.480053 14 H 2.705753 2.127371 1.074237 3.448564 2.777250 15 H 2.392704 2.776964 3.447895 1.074260 2.127408 16 H 2.456955 3.479402 4.036647 1.075976 2.130293 6 7 8 9 10 6 C 0.000000 7 H 4.037056 0.000000 8 H 3.200788 2.437795 0.000000 9 H 2.121169 4.042356 4.424336 0.000000 10 H 1.074257 4.165831 2.923295 3.056300 0.000000 11 H 1.075960 5.000463 4.044051 2.437528 1.801494 12 H 3.447371 1.801471 3.056308 2.920223 4.022510 13 H 2.457803 4.251469 2.437081 4.043343 2.545996 14 H 2.392242 3.756776 3.056379 2.921731 3.106477 15 H 2.705379 2.546829 2.922369 3.056514 2.555536 16 H 3.378331 2.631468 4.043024 2.437623 3.756249 11 12 13 14 15 11 H 0.000000 12 H 4.164180 0.000000 13 H 2.632624 3.756283 0.000000 14 H 2.545488 2.555838 1.801555 0.000000 15 H 3.756480 3.106935 4.164594 4.023149 0.000000 16 H 4.251540 2.545725 5.000128 4.165611 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976925 -1.206253 0.257013 2 6 0 1.412659 -0.000276 -0.277653 3 6 0 0.977340 1.206138 0.256402 4 6 0 -0.977443 -1.205904 -0.257158 5 6 0 -1.412580 0.000089 0.277788 6 6 0 -0.977220 1.206205 -0.256472 7 1 0 1.300881 -2.126151 -0.197492 8 1 0 1.805332 -0.000569 -1.279282 9 1 0 -1.803595 -0.000210 1.280091 10 1 0 -0.823238 1.278038 -1.317206 11 1 0 -1.300771 2.125775 0.198935 12 1 0 0.822260 -1.277384 1.317703 13 1 0 1.301544 2.125318 -0.199390 14 1 0 0.823222 1.278453 1.317063 15 1 0 -0.823014 -1.277498 -1.317846 16 1 0 -1.300712 -2.125764 0.197902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909763 4.0327226 2.4713858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7524563728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\boat transition state QST2 fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322264 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.51D-12 7.40D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-12 2.76D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=1111111111111111 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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.55D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03228 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65471 -0.63085 -0.60681 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50792 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33704 -0.28111 Alpha virt. eigenvalues -- 0.14418 0.20667 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34106 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88840 0.89365 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98267 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12133 1.14690 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48864 1.61264 1.62736 1.67681 Alpha virt. eigenvalues -- 1.77712 1.95821 2.00048 2.28234 2.30795 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373025 0.438427 -0.112826 0.093313 -0.055797 -0.018446 2 C 0.438427 5.303664 0.438431 -0.055732 -0.052593 -0.055715 3 C -0.112826 0.438431 5.372983 -0.018450 -0.055772 0.093368 4 C 0.093313 -0.055732 -0.018450 5.372914 0.438537 -0.112908 5 C -0.055797 -0.052593 -0.055772 0.438537 5.303699 0.438401 6 C -0.018446 -0.055715 0.093368 -0.112908 0.438401 5.372970 7 H 0.387642 -0.044456 0.003382 -0.010520 0.001081 0.000187 8 H -0.042356 0.407681 -0.042357 0.000213 0.000009 0.000218 9 H 0.000215 0.000010 0.000217 -0.042383 0.407685 -0.042383 10 H 0.000461 -0.006370 -0.020981 0.000549 -0.049762 0.397083 11 H 0.000187 0.001080 -0.010551 0.003387 -0.044486 0.387669 12 H 0.397093 -0.049778 0.000556 -0.020992 -0.006397 0.000461 13 H 0.003387 -0.044527 0.387653 0.000187 0.001082 -0.010520 14 H 0.000556 -0.049726 0.397093 0.000460 -0.006389 -0.021007 15 H -0.020957 -0.006377 0.000461 0.397069 -0.049714 0.000552 16 H -0.010560 0.001081 0.000187 0.387641 -0.044467 0.003386 7 8 9 10 11 12 1 C 0.387642 -0.042356 0.000215 0.000461 0.000187 0.397093 2 C -0.044456 0.407681 0.000010 -0.006370 0.001080 -0.049778 3 C 0.003382 -0.042357 0.000217 -0.020981 -0.010551 0.000556 4 C -0.010520 0.000213 -0.042383 0.000549 0.003387 -0.020992 5 C 0.001081 0.000009 0.407685 -0.049762 -0.044486 -0.006397 6 C 0.000187 0.000218 -0.042383 0.397083 0.387669 0.000461 7 H 0.471735 -0.002375 -0.000016 -0.000011 0.000000 -0.024083 8 H -0.002375 0.468674 0.000004 0.000395 -0.000016 0.002275 9 H -0.000016 0.000004 0.468762 0.002276 -0.002379 0.000400 10 H -0.000011 0.000395 0.002276 0.474398 -0.024071 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024071 0.471738 -0.000011 12 H -0.024083 0.002275 0.000400 -0.000005 -0.000011 0.474459 13 H -0.000062 -0.002381 -0.000016 -0.000561 -0.000290 -0.000042 14 H -0.000042 0.002273 0.000398 0.000958 -0.000564 0.001855 15 H -0.000559 0.000396 0.002274 0.001857 -0.000042 0.000958 16 H -0.000291 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000556 -0.020957 -0.010560 2 C -0.044527 -0.049726 -0.006377 0.001081 3 C 0.387653 0.397093 0.000461 0.000187 4 C 0.000187 0.000460 0.397069 0.387641 5 C 0.001082 -0.006389 -0.049714 -0.044467 6 C -0.010520 -0.021007 0.000552 0.003386 7 H -0.000062 -0.000042 -0.000559 -0.000291 8 H -0.002381 0.002273 0.000396 -0.000016 9 H -0.000016 0.000398 0.002274 -0.002376 10 H -0.000561 0.000958 0.001857 -0.000042 11 H -0.000290 -0.000564 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000958 -0.000563 13 H 0.471818 -0.024073 -0.000011 0.000000 14 H -0.024073 0.474384 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474354 -0.024079 16 H 0.000000 -0.000011 -0.024079 0.471727 Mulliken charges: 1 1 C -0.433365 2 C -0.225101 3 C -0.433393 4 C -0.433285 5 C -0.225118 6 C -0.433316 7 H 0.218388 8 H 0.207364 9 H 0.207312 10 H 0.223826 11 H 0.218412 12 H 0.223813 13 H 0.218357 14 H 0.223840 15 H 0.223823 16 H 0.218444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008836 2 C -0.017737 3 C 0.008803 4 C 0.008982 5 C -0.017806 6 C 0.008922 APT charges: 1 1 C 0.084107 2 C -0.212166 3 C 0.084009 4 C 0.084207 5 C -0.212483 6 C 0.084315 7 H 0.018018 8 H 0.027435 9 H 0.027459 10 H -0.009716 11 H 0.017992 12 H -0.009768 13 H 0.017942 14 H -0.009708 15 H -0.009690 16 H 0.018046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092358 2 C -0.184731 3 C 0.092243 4 C 0.092563 5 C -0.185024 6 C 0.092591 Electronic spatial extent (au): = 569.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.0009 Z= -0.0001 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6427 ZZ= -36.8765 XY= 0.0001 XZ= -2.0255 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3212 ZZ= 2.0874 XY= 0.0001 XZ= -2.0255 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0208 YYY= -0.0099 ZZZ= 0.0020 XYY= 0.0010 XXY= 0.0009 XXZ= -0.0093 XZZ= -0.0012 YZZ= 0.0022 YYZ= 0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7262 YYYY= -308.1942 ZZZZ= -86.4993 XXXY= -0.0002 XXXZ= -13.2414 YYYX= -0.0078 YYYZ= 0.0008 ZZZX= -2.6554 ZZZY= 0.0034 XXYY= -111.4854 XXZZ= -73.4763 YYZZ= -68.8248 XXYZ= -0.0004 YYXZ= -4.0250 ZZXY= 0.0030 N-N= 2.317524563728D+02 E-N=-1.001845707312D+03 KE= 2.312265972892D+02 Exact polarizability: 64.165 0.001 70.943 -5.798 0.001 49.765 Approx polarizability: 63.867 0.001 69.197 -7.397 0.002 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9225 -4.2630 -0.0006 0.0004 0.0006 0.5224 Low frequencies --- 5.4216 209.5181 395.7616 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0369018 2.5570137 0.4526786 Diagonal vibrational hyperpolarizability: 0.0808197 0.0108067 -0.0338946 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 A A A Frequencies -- -817.9225 209.5180 395.7616 Red. masses -- 9.8857 2.2191 6.7627 Frc consts -- 3.8966 0.0574 0.6241 IR Inten -- 5.8468 1.5738 0.0000 Raman Activ -- 0.0000 0.0000 16.9415 Depolar (P) -- 0.5012 0.4539 0.3826 Depolar (U) -- 0.6678 0.6244 0.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 8 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 10 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 11 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 14 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1146 422.0586 497.1029 Red. masses -- 4.3760 1.9982 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0001 6.3567 0.0000 Raman Activ -- 17.2309 0.0003 3.8803 Depolar (P) -- 0.7500 0.7475 0.5429 Depolar (U) -- 0.8571 0.8555 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 6 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.03 0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 12 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.0577 574.7025 876.1145 Red. masses -- 1.5777 2.6378 1.5922 Frc consts -- 0.2592 0.5133 0.7201 IR Inten -- 1.2911 0.0000 164.2426 Raman Activ -- 0.0001 36.1837 0.4103 Depolar (P) -- 0.7225 0.7495 0.7233 Depolar (U) -- 0.8389 0.8568 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.17 0.00 0.03 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.12 0.00 0.00 6 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.42 -0.02 -0.15 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.41 0.00 -0.21 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.23 0.00 -0.14 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.11 -0.02 0.02 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.29 -0.03 -0.08 12 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.17 -0.04 0.04 13 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.42 0.02 -0.15 14 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.17 0.04 0.04 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.11 0.02 0.02 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.28 0.03 -0.08 10 11 12 A A A Frequencies -- 876.6447 905.0578 909.5797 Red. masses -- 1.3986 1.1814 1.1446 Frc consts -- 0.6333 0.5702 0.5579 IR Inten -- 7.2153 30.2227 0.0040 Raman Activ -- 9.3523 0.0001 0.7416 Depolar (P) -- 0.7224 0.6916 0.7500 Depolar (U) -- 0.8388 0.8177 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 2 6 -0.08 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 6 0.13 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.23 -0.02 0.13 0.42 0.02 0.16 -0.21 0.11 -0.26 8 1 0.34 0.00 0.12 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 -0.47 0.00 -0.19 0.00 0.11 0.00 0.00 0.06 0.00 10 1 0.16 -0.06 0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 11 1 -0.37 0.01 -0.18 0.42 0.02 0.17 0.20 -0.11 0.25 12 1 -0.11 0.05 -0.03 0.18 0.03 0.05 0.29 -0.20 0.07 13 1 0.23 0.02 0.13 -0.42 0.02 -0.16 0.21 0.11 0.26 14 1 -0.11 -0.05 -0.03 -0.18 0.03 -0.05 -0.28 -0.20 -0.07 15 1 0.16 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 16 1 -0.37 -0.01 -0.18 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1020 1087.2287 1097.1619 Red. masses -- 1.2972 1.9459 1.2731 Frc consts -- 0.7938 1.3552 0.9029 IR Inten -- 3.4858 0.0006 38.5006 Raman Activ -- 0.0000 36.3180 0.0011 Depolar (P) -- 0.2998 0.1282 0.0972 Depolar (U) -- 0.4613 0.2272 0.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 5 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 8 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 9 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 10 1 0.24 -0.29 0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 11 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 13 1 0.02 0.15 0.22 -0.14 -0.22 -0.28 0.12 0.14 0.20 14 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 15 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 16 1 0.02 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3967 1135.4009 1137.2035 Red. masses -- 1.0525 1.7027 1.0261 Frc consts -- 0.7604 1.2933 0.7819 IR Inten -- 0.0006 4.2865 2.7699 Raman Activ -- 3.5591 0.0002 0.0000 Depolar (P) -- 0.7500 0.7422 0.7498 Depolar (U) -- 0.8571 0.8520 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.10 -0.32 -0.27 0.09 -0.24 -0.12 0.05 8 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 10 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 11 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 12 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 13 1 0.25 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 14 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 15 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 16 1 -0.26 0.16 0.10 -0.31 0.26 0.10 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8674 1221.9259 1247.2239 Red. masses -- 1.2576 1.1709 1.2331 Frc consts -- 1.0054 1.0300 1.1301 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 20.9597 12.5595 7.7149 Depolar (P) -- 0.6638 0.0859 0.7500 Depolar (U) -- 0.7979 0.1583 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 8 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 10 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 11 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 13 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.06 0.09 14 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 16 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0356 1367.8620 1391.6076 Red. masses -- 1.3423 1.4595 1.8726 Frc consts -- 1.2697 1.6089 2.1366 IR Inten -- 6.1885 2.9388 0.0000 Raman Activ -- 0.0000 0.0002 23.8795 Depolar (P) -- 0.3708 0.6283 0.2105 Depolar (U) -- 0.5410 0.7717 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 12 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8970 1414.4492 1575.2439 Red. masses -- 1.3654 1.9623 1.4006 Frc consts -- 1.6037 2.3131 2.0476 IR Inten -- 0.0002 1.1723 4.9202 Raman Activ -- 26.1166 0.0042 0.0001 Depolar (P) -- 0.7500 0.7332 0.7461 Depolar (U) -- 0.8571 0.8461 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.00 -0.61 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 10 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.08 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9680 1677.7451 1679.4790 Red. masses -- 1.2440 1.4324 1.2232 Frc consts -- 1.8903 2.3756 2.0329 IR Inten -- 0.0000 0.2007 11.5119 Raman Activ -- 18.3370 0.0005 0.0225 Depolar (P) -- 0.7500 0.7500 0.7482 Depolar (U) -- 0.8571 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.05 0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.28 0.07 0.16 -0.34 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 10 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 -0.07 0.32 0.04 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.15 -0.31 12 1 -0.08 0.26 0.01 0.10 -0.33 -0.03 -0.08 0.34 0.05 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.30 0.07 -0.16 -0.33 14 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 -0.07 -0.33 0.05 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.31 0.04 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.14 -0.30 31 32 33 A A A Frequencies -- 1680.7173 1732.0835 3299.2406 Red. masses -- 1.2186 2.5177 1.0604 Frc consts -- 2.0282 4.4503 6.8009 IR Inten -- 0.0135 0.0000 19.0423 Raman Activ -- 18.7191 3.3494 0.0836 Depolar (P) -- 0.7470 0.7500 0.6620 Depolar (U) -- 0.8552 0.8571 0.7966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.03 0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 -0.05 -0.15 0.32 -0.03 -0.02 0.22 -0.11 0.33 0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 10 1 -0.08 0.33 0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 11 1 0.06 0.16 -0.34 0.03 0.02 -0.22 -0.10 0.30 0.16 12 1 0.07 -0.31 -0.04 0.04 -0.32 -0.06 0.05 0.01 -0.27 13 1 -0.05 0.15 0.32 0.03 -0.02 -0.22 -0.11 -0.31 0.16 14 1 0.07 0.31 -0.04 -0.04 -0.32 0.06 0.04 -0.01 -0.24 15 1 -0.08 -0.34 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.27 16 1 0.06 -0.16 -0.34 -0.03 0.02 0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.7243 3304.0100 3306.0701 Red. masses -- 1.0588 1.0635 1.0571 Frc consts -- 6.7926 6.8400 6.8074 IR Inten -- 0.0319 0.0048 42.0598 Raman Activ -- 48.4187 148.0923 0.0136 Depolar (P) -- 0.7500 0.2711 0.4713 Depolar (U) -- 0.8571 0.4266 0.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.10 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.30 -0.16 8 1 -0.01 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.15 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.34 11 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 12 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 -0.05 -0.01 0.33 13 1 0.11 0.34 -0.18 0.10 0.29 -0.15 -0.11 -0.31 0.16 14 1 -0.06 0.01 0.33 -0.04 0.01 0.22 0.06 -0.02 -0.33 15 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 0.06 -0.02 -0.33 16 1 -0.10 -0.31 0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7745 3319.3719 3372.5040 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4694 IR Inten -- 26.5516 0.0295 6.3187 Raman Activ -- 0.4057 320.3157 0.0120 Depolar (P) -- 0.1148 0.1409 0.5872 Depolar (U) -- 0.2059 0.2470 0.7399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 9 1 -0.24 0.00 0.59 0.20 0.00 -0.50 0.00 0.00 0.00 10 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 11 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 12 1 0.03 0.01 -0.20 0.04 0.02 -0.27 -0.06 -0.03 0.36 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 14 1 0.03 -0.01 -0.21 0.04 -0.02 -0.27 0.06 -0.03 -0.36 15 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1332 3378.4754 3382.9926 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0008 0.0091 43.2330 Raman Activ -- 125.0716 93.4277 0.0220 Depolar (P) -- 0.6420 0.7497 0.7418 Depolar (U) -- 0.7820 0.8570 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 -0.10 0.30 0.14 0.09 -0.27 -0.13 0.09 -0.26 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 10 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 0.06 0.03 -0.37 11 1 0.10 -0.30 -0.14 -0.09 0.26 0.13 0.09 -0.27 -0.13 12 1 -0.06 -0.03 0.36 0.05 0.02 -0.36 0.06 0.03 -0.36 13 1 -0.09 -0.27 0.13 -0.10 -0.29 0.14 0.09 0.27 -0.13 14 1 -0.06 0.03 0.33 -0.06 0.03 0.38 0.06 -0.03 -0.37 15 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 0.06 -0.03 -0.36 16 1 0.09 0.27 -0.13 0.10 0.30 -0.14 0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10619 447.52426 730.25474 X 0.99990 0.00006 -0.01381 Y -0.00006 1.00000 -0.00001 Z 0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19354 0.11861 Rotational constants (GHZ): 4.59098 4.03272 2.47139 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.8 (Joules/Mol) 95.77074 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.41 603.01 607.25 715.22 (Kelvin) 759.76 826.87 1260.53 1261.29 1302.17 1308.68 1466.26 1564.28 1578.57 1593.29 1633.59 1636.18 1675.98 1758.08 1794.47 1822.98 1968.05 2002.21 2031.40 2035.07 2266.42 2310.63 2413.90 2416.39 2418.17 2492.08 4746.87 4747.56 4753.73 4756.69 4772.09 4775.83 4852.28 4860.37 4860.87 4867.37 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815906D-57 -57.088360 -131.450806 Total V=0 0.129419D+14 13.111998 30.191490 Vib (Bot) 0.217569D-69 -69.662404 -160.403613 Vib (Bot) 1 0.948151D+00 -0.023123 -0.053242 Vib (Bot) 2 0.451756D+00 -0.345096 -0.794614 Vib (Bot) 3 0.419237D+00 -0.377541 -0.869320 Vib (Bot) 4 0.415375D+00 -0.381559 -0.878572 Vib (Bot) 5 0.331471D+00 -0.479554 -1.104215 Vib (Bot) 6 0.303410D+00 -0.517970 -1.192669 Vib (Bot) 7 0.266555D+00 -0.574213 -1.322175 Vib (V=0) 0.345107D+01 0.537953 1.238683 Vib (V=0) 1 0.157191D+01 0.196427 0.452291 Vib (V=0) 2 0.117386D+01 0.069615 0.160295 Vib (V=0) 3 0.115250D+01 0.061642 0.141936 Vib (V=0) 4 0.115003D+01 0.060709 0.139787 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108486D+01 0.035373 0.081448 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128306D+06 5.108247 11.762173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015449 0.000035549 0.000077674 2 6 -0.000010675 0.000030701 -0.000040311 3 6 -0.000024370 -0.000021213 -0.000023495 4 6 -0.000099562 -0.000004412 -0.000014808 5 6 -0.000087515 0.000068013 -0.000072892 6 6 0.000015424 -0.000115757 0.000110757 7 1 0.000020688 -0.000026615 -0.000008515 8 1 0.000028187 -0.000003735 -0.000020745 9 1 0.000026693 -0.000020587 -0.000016470 10 1 0.000013736 0.000010154 0.000008259 11 1 0.000001090 0.000012164 0.000022094 12 1 0.000006586 -0.000016720 -0.000027126 13 1 0.000040279 0.000022188 0.000008047 14 1 0.000001972 -0.000002130 -0.000001913 15 1 0.000018716 0.000018506 0.000011905 16 1 0.000033302 0.000013894 -0.000012462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115757 RMS 0.000039755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175309 RMS 0.000026040 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27716 0.00750 0.00888 0.01580 0.01604 Eigenvalues --- 0.01703 0.02539 0.02689 0.02835 0.02950 Eigenvalues --- 0.03103 0.03642 0.03926 0.04881 0.05160 Eigenvalues --- 0.05726 0.07219 0.07922 0.08185 0.08289 Eigenvalues --- 0.08511 0.08843 0.09570 0.14241 0.14940 Eigenvalues --- 0.15546 0.16605 0.29209 0.38963 0.39050 Eigenvalues --- 0.39059 0.39125 0.39260 0.39441 0.39645 Eigenvalues --- 0.39758 0.39761 0.39917 0.46499 0.47700 Eigenvalues --- 0.53276 0.59839 Eigenvectors required to have negative eigenvalues: A10 A1 A16 A25 R5 1 0.25440 -0.25438 -0.25438 0.25437 0.24271 R1 R10 R13 A2 A29 1 -0.24264 -0.24264 0.24256 0.15555 -0.15538 Angle between quadratic step and forces= 69.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055637 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62534 R2 5.94658 -0.00005 0.00000 -0.00024 -0.00024 5.94634 R3 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R4 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R5 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94675 -0.00004 0.00000 -0.00041 -0.00041 5.94634 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.62524 0.00003 0.00000 0.00009 0.00009 2.62534 R11 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R12 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R13 2.62508 0.00018 0.00000 0.00026 0.00026 2.62534 R14 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 A1 1.00804 -0.00004 0.00000 -0.00026 -0.00026 1.00778 A2 2.07732 0.00001 0.00000 -0.00025 -0.00025 2.07707 A3 2.07444 0.00002 0.00000 0.00031 0.00031 2.07474 A4 2.45510 -0.00002 0.00000 -0.00077 -0.00077 2.45433 A5 1.69358 0.00003 0.00000 0.00080 0.00080 1.69437 A6 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98651 A7 2.10316 0.00001 0.00000 -0.00002 -0.00002 2.10314 A8 2.06297 -0.00001 0.00000 -0.00014 -0.00014 2.06283 A9 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A10 1.00785 -0.00003 0.00000 -0.00007 -0.00007 1.00778 A11 2.07666 0.00002 0.00000 0.00041 0.00041 2.07707 A12 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07474 A13 2.45407 0.00000 0.00000 0.00026 0.00026 2.45433 A14 1.69473 0.00001 0.00000 -0.00035 -0.00035 1.69437 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 1.00787 -0.00004 0.00000 -0.00008 -0.00008 1.00778 A17 1.69403 0.00000 0.00000 0.00034 0.00034 1.69437 A18 2.45417 0.00002 0.00000 0.00016 0.00016 2.45433 A19 2.07497 -0.00003 0.00000 -0.00023 -0.00023 2.07474 A20 2.07738 0.00003 0.00000 -0.00030 -0.00030 2.07707 A21 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A22 2.10305 0.00002 0.00000 0.00010 0.00010 2.10314 A23 2.06273 -0.00001 0.00000 0.00009 0.00009 2.06283 A24 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A25 1.00774 -0.00004 0.00000 0.00004 0.00004 1.00778 A26 1.69449 0.00002 0.00000 -0.00011 -0.00011 1.69437 A27 2.45417 0.00000 0.00000 0.00016 0.00016 2.45433 A28 2.07458 0.00001 0.00000 0.00017 0.00017 2.07474 A29 2.07719 0.00002 0.00000 -0.00011 -0.00011 2.07708 A30 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 D1 0.76286 0.00000 0.00000 0.00030 0.00030 0.76316 D2 -2.02501 0.00002 0.00000 0.00105 0.00105 -2.02396 D3 3.10326 -0.00003 0.00000 -0.00058 -0.00058 3.10268 D4 0.31538 -0.00002 0.00000 0.00018 0.00018 0.31556 D5 -0.62465 0.00001 0.00000 -0.00039 -0.00039 -0.62503 D6 2.87066 0.00003 0.00000 0.00037 0.00037 2.87103 D7 3.14129 0.00000 0.00000 0.00030 0.00030 -3.14159 D8 1.05061 -0.00001 0.00000 0.00003 0.00003 1.05064 D9 -1.43561 -0.00002 0.00000 0.00009 0.00009 -1.43552 D10 1.43488 0.00002 0.00000 0.00064 0.00064 1.43552 D11 -0.65581 0.00001 0.00000 0.00038 0.00038 -0.65543 D12 3.14116 0.00000 0.00000 0.00043 0.00043 -3.14159 D13 -1.05084 0.00001 0.00000 0.00020 0.00020 -1.05064 D14 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D15 0.65545 0.00000 0.00000 -0.00001 -0.00001 0.65543 D16 -0.76330 0.00001 0.00000 0.00014 0.00014 -0.76316 D17 -3.10267 0.00002 0.00000 -0.00002 -0.00002 -3.10268 D18 0.62535 -0.00001 0.00000 -0.00032 -0.00032 0.62503 D19 2.02459 -0.00001 0.00000 -0.00063 -0.00063 2.02396 D20 -0.31478 0.00000 0.00000 -0.00079 -0.00079 -0.31556 D21 -2.86994 -0.00002 0.00000 -0.00109 -0.00109 -2.87103 D22 3.14074 0.00002 0.00000 0.00085 0.00085 -3.14159 D23 -1.05101 0.00000 0.00000 0.00037 0.00037 -1.05064 D24 1.43400 0.00002 0.00000 0.00152 0.00152 1.43552 D25 -1.43685 0.00002 0.00000 0.00133 0.00133 -1.43552 D26 0.65459 0.00000 0.00000 0.00085 0.00085 0.65543 D27 3.13959 0.00002 0.00000 0.00200 0.00200 3.14159 D28 1.04994 0.00001 0.00000 0.00070 0.00070 1.05064 D29 3.14137 -0.00001 0.00000 0.00022 0.00022 -3.14159 D30 -0.65680 0.00002 0.00000 0.00137 0.00137 -0.65543 D31 0.76318 -0.00001 0.00000 -0.00002 -0.00002 0.76316 D32 -2.02345 -0.00002 0.00000 -0.00051 -0.00051 -2.02396 D33 -0.62443 0.00000 0.00000 -0.00060 -0.00060 -0.62503 D34 2.87213 0.00000 0.00000 -0.00109 -0.00109 2.87104 D35 3.10242 0.00000 0.00000 0.00027 0.00027 3.10268 D36 0.31579 -0.00001 0.00000 -0.00023 -0.00023 0.31556 D37 -0.76363 0.00000 0.00000 0.00047 0.00047 -0.76316 D38 0.62482 0.00000 0.00000 0.00022 0.00022 0.62503 D39 -3.10291 0.00002 0.00000 0.00023 0.00023 -3.10268 D40 2.02297 0.00001 0.00000 0.00099 0.00099 2.02396 D41 -2.87177 0.00000 0.00000 0.00074 0.00074 -2.87104 D42 -0.31631 0.00002 0.00000 0.00075 0.00075 -0.31556 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:46:21 2014.