Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7960. 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 07-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e )2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,75=-5/1,2,3; 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 -2.3041 1.95269 0.60972 C -1.13581 1.57262 0.13764 C -0.58695 0.29726 -0.45314 C 0.5008 -0.04224 0.60166 C 0.31904 1.11854 1.54842 C -0.03547 1.24463 2.80962 H -2.46032 2.93564 1.01165 H -0.30732 2.26056 0.14747 H 0.53577 1.99742 0.96501 H -0.2596 0.39135 3.42326 H -0.1198 2.20514 3.28127 H -3.15366 1.29462 0.61687 H -0.17015 0.43716 -1.44569 H -1.33116 -0.48949 -0.51553 H 0.30539 -1.00028 1.07144 H 1.49603 -0.08287 0.17002 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58695 0.29726 -0.45314 C -1.13581 1.57262 0.13764 C -1.04307 2.7604 -0.42161 C 1.21688 2.05505 1.76988 C 0.31904 1.11854 1.54842 C 0.5008 -0.04224 0.60166 H -1.3315 -0.49017 -0.51664 H -1.6183 1.47018 1.09497 H -0.63241 1.16247 2.05099 H 1.49519 -0.08183 0.16998 H 0.30623 -1.00132 1.07148 H -0.16981 0.43783 -1.44458 H -1.43927 3.64046 0.04816 H -0.56909 2.9021 -1.37561 H 2.17703 2.04501 1.28732 H 1.03202 2.86914 2.44459 Iteration 1 RMS(Cart)= 0.07440904 RMS(Int)= 0.89694985 Iteration 2 RMS(Cart)= 0.04932054 RMS(Int)= 0.88564390 Iteration 3 RMS(Cart)= 0.04717209 RMS(Int)= 0.87925408 Iteration 4 RMS(Cart)= 0.04239153 RMS(Int)= 0.87667028 Iteration 5 RMS(Cart)= 0.03978921 RMS(Int)= 0.87621647 Iteration 6 RMS(Cart)= 0.03607065 RMS(Int)= 0.87794207 Iteration 7 RMS(Cart)= 0.03217109 RMS(Int)= 0.88117732 Iteration 8 RMS(Cart)= 0.00653100 RMS(Int)= 0.88422789 Iteration 9 RMS(Cart)= 0.00449272 RMS(Int)= 0.88656174 Iteration 10 RMS(Cart)= 0.00331327 RMS(Int)= 0.88834181 Iteration 11 RMS(Cart)= 0.00247763 RMS(Int)= 0.88969725 Iteration 12 RMS(Cart)= 0.00186028 RMS(Int)= 0.89072788 Iteration 13 RMS(Cart)= 0.00140004 RMS(Int)= 0.89151054 Iteration 14 RMS(Cart)= 0.00105511 RMS(Int)= 0.89210430 Iteration 15 RMS(Cart)= 0.00079587 RMS(Int)= 0.89255439 Iteration 16 RMS(Cart)= 0.00060069 RMS(Int)= 0.89289537 Iteration 17 RMS(Cart)= 0.00045358 RMS(Int)= 0.89315356 Iteration 18 RMS(Cart)= 0.00034260 RMS(Int)= 0.89334899 Iteration 19 RMS(Cart)= 0.00025884 RMS(Int)= 0.89349688 Iteration 20 RMS(Cart)= 0.00019558 RMS(Int)= 0.89360877 Iteration 21 RMS(Cart)= 0.00014781 RMS(Int)= 0.89369340 Iteration 22 RMS(Cart)= 0.00011172 RMS(Int)= 0.89375742 Iteration 23 RMS(Cart)= 0.00008444 RMS(Int)= 0.89380583 Iteration 24 RMS(Cart)= 0.00006383 RMS(Int)= 0.89384245 Iteration 25 RMS(Cart)= 0.00004825 RMS(Int)= 0.89387013 Iteration 26 RMS(Cart)= 0.00003648 RMS(Int)= 0.89389107 Iteration 27 RMS(Cart)= 0.00002757 RMS(Int)= 0.89390690 Iteration 28 RMS(Cart)= 0.00002085 RMS(Int)= 0.89391887 Iteration 29 RMS(Cart)= 0.00001576 RMS(Int)= 0.89392792 Iteration 30 RMS(Cart)= 0.00001191 RMS(Int)= 0.89393476 Iteration 31 RMS(Cart)= 0.00000901 RMS(Int)= 0.89393993 Iteration 32 RMS(Cart)= 0.00000681 RMS(Int)= 0.89394384 Iteration 33 RMS(Cart)= 0.00000515 RMS(Int)= 0.89394680 Iteration 34 RMS(Cart)= 0.00000389 RMS(Int)= 0.89394904 Iteration 35 RMS(Cart)= 0.00000294 RMS(Int)= 0.89395073 Iteration 36 RMS(Cart)= 0.00000222 RMS(Int)= 0.89395201 Iteration 37 RMS(Cart)= 0.00000168 RMS(Int)= 0.89395297 Iteration 38 RMS(Cart)= 0.00000127 RMS(Int)= 0.89395370 Iteration 39 RMS(Cart)= 0.00000096 RMS(Int)= 0.89395425 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.89395467 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.89395499 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.89395523 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.89395541 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.89395554 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.89395565 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.89395572 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.89395578 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.89395583 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6656 0.1822 0.1785 0.9800 2 6.1198 4.5538 -1.5928 -1.5660 0.9832 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6726 -0.1822 -0.1789 0.9819 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.4886 1.5811 1.5543 0.9831 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6726 -0.1822 -0.1789 0.9819 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6656 0.1822 0.1785 0.9800 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 1.1137 1.4346 0.3158 0.3208 1.0160 18 2.1270 2.1304 -0.0797 0.0034 -0.0428 19 2.1262 2.0878 -0.0784 -0.0384 0.4902 20 1.6186 1.6170 0.1611 -0.0016 -0.0101 21 1.9992 1.8536 -0.0194 -0.1456 7.5109 22 2.0300 2.0453 -0.0750 0.0154 -0.2048 23 2.3566 2.2379 -0.0892 -0.1187 1.3313 24 2.0888 2.0730 -0.0364 -0.0158 0.4352 25 1.8376 1.9595 0.1256 0.1219 0.9705 26 1.7453 1.4472 -0.3132 -0.2981 0.9518 27 1.9700 2.1078 0.0785 0.1378 1.7559 28 1.9671 2.0842 0.0796 0.1171 1.4716 29 1.9609 1.8568 -0.1246 -0.1041 0.8356 30 1.9402 1.8101 -0.0203 -0.1301 6.4016 31 1.8800 2.0016 0.0750 0.1216 1.6211 32 1.7453 1.4472 -0.3132 -0.2981 0.9518 33 1.9402 1.8101 -0.0203 -0.1301 6.4016 34 1.9609 1.8568 -0.1246 -0.1041 0.8356 35 1.9671 2.0842 0.0796 0.1171 1.4716 36 1.9700 2.1078 0.0785 0.1378 1.7559 37 1.8800 2.0016 0.0750 0.1216 1.6211 38 2.3566 2.2379 -0.0892 -0.1187 1.3313 39 1.8376 1.9595 0.1256 0.1219 0.9705 40 2.0888 2.0730 -0.0364 -0.0158 0.4352 41 1.1137 1.4346 0.3158 0.3208 1.0160 42 1.9992 1.8536 -0.0194 -0.1456 7.5109 43 1.6186 1.6170 0.1611 -0.0016 -0.0101 44 2.1262 2.0878 -0.0784 -0.0384 0.4902 45 2.1270 2.1304 -0.0797 0.0034 -0.0428 46 2.0300 2.0453 -0.0750 0.0154 -0.2048 47 1.7910 1.8403 0.1052 0.0493 0.4692 48 -1.3287 -1.1156 0.1033 0.2131 2.0629 49 3.1163 -2.9029 -2.6679 -6.0193 2.2562 50 -0.0033 0.4244 0.4718 0.4277 0.9064 51 -0.0218 0.0210 -0.0315 0.0427 -1.3573 52 -3.1414 -2.9349 3.1082 0.2065 0.0664 53 0.0000 0.0000 0.0000 0.0000 54 -2.0058 -2.0711 -0.0434 -0.0653 1.5036 55 2.1718 2.1295 -0.0448 -0.0424 0.9447 56 -2.1718 -2.1295 0.0448 0.0424 0.9447 57 2.1056 2.0826 0.0014 -0.0230 58 0.0000 0.0000 0.0000 0.0000 59 2.0058 2.0711 0.0434 0.0653 1.5036 60 0.0000 0.0000 0.0000 0.0000 61 -2.1056 -2.0826 -0.0014 0.0230 62 -2.0460 -1.8463 0.1864 0.1998 1.0718 63 2.1502 2.6062 -2.6381 0.4560 -0.1729 64 0.0155 -0.0698 0.0018 -0.0853 65 1.0758 1.1196 0.1868 0.0437 0.2341 66 -1.0111 -0.7111 0.5039 0.3000 0.5954 67 3.1373 2.8960 -3.1394 -0.2413 0.0769 68 0.0000 0.0000 0.0000 0.0000 69 2.0812 2.0704 -0.0198 -0.0108 0.5474 70 -2.0936 -2.0954 -0.0143 -0.0018 0.1245 71 2.0936 2.0954 0.0143 0.0018 0.1245 72 -2.1084 -2.1174 -0.0055 -0.0090 73 0.0000 0.0000 0.0000 0.0000 74 -2.0812 -2.0704 0.0198 0.0108 0.5474 75 0.0000 0.0000 0.0000 0.0000 76 2.1084 2.1174 0.0055 0.0090 77 2.0460 1.8463 -0.1864 -0.1998 1.0718 78 -1.0758 -1.1196 -0.1868 -0.0437 0.2341 79 -0.0155 0.0698 -0.0018 0.0853 80 -3.1373 -2.8960 3.1394 0.2413 0.0769 81 -2.1502 -2.6062 2.6381 -0.4560 -0.1729 82 1.0111 0.7111 -0.5039 -0.3000 0.5954 83 -1.7910 -1.8403 -0.1052 -0.0493 0.4692 84 0.0218 -0.0210 0.0315 -0.0427 -1.3573 85 -3.1163 2.9029 2.6679 6.0193 2.2562 86 1.3287 1.1156 -0.1033 -0.2131 2.0629 87 3.1414 2.9349 -3.1082 -0.2065 0.0664 88 0.0033 -0.4244 -0.4718 -0.4277 0.9064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4098 3.2385 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4143 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3752 1.5528 3.2261 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4143 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4106 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 82.1951 63.8121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0629 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.6217 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 92.6467 92.7403 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 106.201 114.5441 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.1896 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 128.2225 135.0241 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.7716 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 112.2711 105.2875 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.9205 100.0 64.1121 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.77 112.8746 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.4137 112.7046 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 106.3896 112.3534 98.0785 estimate D2E/DX2 ! ! A14 A(4,3,14) 103.7122 111.1677 108.8385 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6813 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.9205 100.0 64.1121 estimate D2E/DX2 ! ! A17 A(3,4,15) 103.7122 111.1677 108.8385 estimate D2E/DX2 ! ! A18 A(3,4,16) 106.3896 112.3534 98.0785 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.4137 112.7046 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.77 112.8746 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6813 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 128.2225 135.0241 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 112.2711 105.2875 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.7716 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 82.1951 63.8121 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 106.201 114.5441 112.3225 estimate D2E/DX2 ! ! A27 A(1,6,11) 92.6467 92.7403 111.1992 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.6217 121.8227 112.8417 estimate D2E/DX2 ! ! A29 A(5,6,11) 122.0629 121.8675 112.7375 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.1896 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.444 102.6168 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -63.9175 -76.1265 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -166.3246 178.5534 -127.1653 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.3139 -0.1899 53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.2018 -1.2464 -4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -168.1597 -179.9897 176.1874 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.6657 -114.9228 -119.9012 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 122.0088 124.4358 119.2978 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.0088 -124.4358 -119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.3256 120.6413 120.801 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.6657 114.9228 119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.3256 -120.6413 -120.801 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.7831 -117.2281 -95.8716 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 149.3264 123.1984 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -4.0006 0.8871 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 64.1461 61.64 83.0466 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -40.7444 -57.9335 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 165.9285 179.7553 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.6267 119.2467 116.9816 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -120.055 -119.9531 -121.5904 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 120.055 119.9531 121.5904 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.3183 -120.8002 -121.4279 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.6267 -119.2467 -116.9816 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 121.3183 120.8002 121.4279 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.7831 117.2281 95.8716 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -64.1461 -61.64 -83.0466 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 4.0006 -0.8871 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -165.9285 -179.7553 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -149.3264 -123.1984 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 40.7444 57.9335 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.444 -102.6168 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.2018 1.2464 4.854 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 166.3246 -178.5534 127.1653 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 63.9175 76.1265 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 168.1597 179.9897 -176.1874 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -24.3139 0.1899 -53.876 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 -2.078395 1.859354 0.956879 2 6 0 -1.025875 1.574796 0.061885 3 6 0 -0.849999 0.427032 -0.745492 4 6 0 0.813927 -0.092296 0.868029 5 6 0 0.393844 1.131687 1.438597 6 6 0 -0.390289 1.332479 2.593847 7 1 0 -2.234385 2.847516 1.362413 8 1 0 -0.152114 2.204237 0.072347 9 1 0 0.592888 1.971715 0.794781 10 1 0 -0.759298 0.479409 3.143277 11 1 0 -0.476441 2.298844 3.067104 12 1 0 -2.869468 1.138014 1.097031 13 1 0 -0.342552 0.492914 -1.695972 14 1 0 -1.549886 -0.391048 -0.663816 15 1 0 0.472626 -1.022295 1.297429 16 1 0 1.748122 -0.159607 0.331370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410598 0.000000 3 C 2.541372 1.414267 0.000000 4 C 3.490323 2.610350 2.375247 0.000000 5 C 2.621739 2.026643 2.610350 1.414267 0.000000 6 C 2.409764 2.621739 3.490323 2.541372 1.410598 7 H 1.079470 2.184420 3.495502 4.263698 3.139660 8 H 2.147534 1.076924 2.077104 2.615418 1.820734 9 H 2.678554 1.820734 2.615418 2.077104 1.076924 10 H 2.902516 3.281145 3.890180 2.824648 2.158967 11 H 2.685602 3.139660 4.263698 3.495502 2.184420 12 H 1.079708 2.158967 2.824648 3.890180 3.281145 13 H 3.452236 2.174272 1.079470 2.872979 3.282656 14 H 2.823169 2.160040 1.079708 2.832563 3.242985 15 H 3.863623 3.242985 2.832563 1.079708 2.160040 16 H 4.371464 3.282656 2.872979 1.079470 2.174272 6 7 8 9 10 6 C 0.000000 7 H 2.685602 0.000000 8 H 2.678554 2.532574 0.000000 9 H 2.147534 3.013753 1.063487 0.000000 10 H 1.079708 3.309878 3.574118 3.093674 0.000000 11 H 1.079470 2.509459 3.013754 2.532574 1.842866 12 H 2.902516 1.842866 3.093674 3.574118 3.012259 13 H 4.371464 4.298477 2.468167 3.043969 4.857179 14 H 3.863623 3.881036 3.038291 3.507369 3.984556 15 H 2.823169 4.723089 3.507369 3.038291 2.679535 16 H 3.452236 5.095705 3.043969 2.468167 3.821298 11 12 13 14 15 11 H 0.000000 12 H 3.309878 0.000000 13 H 5.095705 3.821298 0.000000 14 H 4.723089 2.679535 1.817799 0.000000 15 H 3.881036 3.984556 3.452654 2.887128 0.000000 16 H 4.298477 4.857179 2.984428 3.452654 1.817799 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182054 -1.269776 -1.204882 2 6 0 -0.406887 -0.002401 -1.013322 3 6 0 0.182054 1.271537 -1.187624 4 6 0 0.182054 1.271537 1.187624 5 6 0 -0.406887 -0.002401 1.013322 6 6 0 0.182054 -1.269776 1.204882 7 1 0 -0.406301 -2.173440 -1.254730 8 1 0 -1.368429 0.054908 -0.531744 9 1 0 -1.368429 0.054908 0.531744 10 1 0 1.216675 -1.337438 1.506129 11 1 0 -0.406301 -2.173440 1.254730 12 1 0 1.216675 -1.337438 -1.506129 13 1 0 -0.413927 2.118466 -1.492214 14 1 0 1.228663 1.341340 -1.443564 15 1 0 1.228663 1.341340 1.443564 16 1 0 -0.413927 2.118466 1.492214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2345878 3.9988603 2.3655003 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9409468612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 4.99D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.414255558 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0012 ********************************************************************** 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 -- -11.17706 -11.17622 -11.17253 -11.17166 -11.17123 Alpha occ. eigenvalues -- -11.17003 -1.11901 -1.01412 -0.93490 -0.88195 Alpha occ. eigenvalues -- -0.83933 -0.70987 -0.67319 -0.61021 -0.60802 Alpha occ. eigenvalues -- -0.57318 -0.55695 -0.55024 -0.52155 -0.48000 Alpha occ. eigenvalues -- -0.42851 -0.27079 -0.25595 Alpha virt. eigenvalues -- 0.10252 0.12252 0.24370 0.28592 0.31097 Alpha virt. eigenvalues -- 0.31698 0.35084 0.35252 0.35634 0.36290 Alpha virt. eigenvalues -- 0.37332 0.40034 0.50086 0.50837 0.54110 Alpha virt. eigenvalues -- 0.59896 0.62503 0.82776 0.85872 0.93505 Alpha virt. eigenvalues -- 0.96365 0.96580 1.02257 1.03429 1.03588 Alpha virt. eigenvalues -- 1.04260 1.05347 1.09729 1.14992 1.24190 Alpha virt. eigenvalues -- 1.24219 1.26883 1.29304 1.29860 1.32413 Alpha virt. eigenvalues -- 1.35003 1.35434 1.36298 1.37081 1.38190 Alpha virt. eigenvalues -- 1.45655 1.51041 1.59442 1.61767 1.75995 Alpha virt. eigenvalues -- 1.76413 1.81228 2.06148 2.17547 2.40859 Alpha virt. eigenvalues -- 3.02116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279410 0.510819 -0.063251 -0.004513 -0.059507 -0.018604 2 C 0.510819 5.840491 0.429509 -0.049497 -0.511189 -0.059507 3 C -0.063251 0.429509 5.268643 0.080931 -0.049497 -0.004513 4 C -0.004513 -0.049497 0.080931 5.268643 0.429509 -0.063251 5 C -0.059507 -0.511189 -0.049497 0.429509 5.840491 0.510819 6 C -0.018604 -0.059507 -0.004513 -0.063251 0.510819 5.279410 7 H 0.393262 -0.048359 0.001740 -0.000043 0.000990 -0.002134 8 H -0.048730 0.417660 -0.063903 0.004651 -0.055319 0.004777 9 H 0.004777 -0.055319 0.004651 -0.063903 0.417660 -0.048730 10 H -0.000136 0.001301 0.000107 0.000541 -0.053518 0.394011 11 H -0.002134 0.000990 -0.000043 0.001740 -0.048359 0.393262 12 H 0.394011 -0.053518 0.000541 0.000107 0.001301 -0.000136 13 H 0.001554 -0.048741 0.394222 -0.003015 0.000390 -0.000017 14 H 0.000633 -0.054788 0.391039 -0.002616 0.001390 0.000203 15 H 0.000203 0.001390 -0.002616 0.391039 -0.054788 0.000633 16 H -0.000017 0.000390 -0.003015 0.394222 -0.048741 0.001554 7 8 9 10 11 12 1 C 0.393262 -0.048730 0.004777 -0.000136 -0.002134 0.394011 2 C -0.048359 0.417660 -0.055319 0.001301 0.000990 -0.053518 3 C 0.001740 -0.063903 0.004651 0.000107 -0.000043 0.000541 4 C -0.000043 0.004651 -0.063903 0.000541 0.001740 0.000107 5 C 0.000990 -0.055319 0.417660 -0.053518 -0.048359 0.001301 6 C -0.002134 0.004777 -0.048730 0.394011 0.393262 -0.000136 7 H 0.455006 -0.000950 0.000285 0.000062 -0.000297 -0.021317 8 H -0.000950 0.555008 -0.044035 -0.000191 0.000285 0.002307 9 H 0.000285 -0.044035 0.555008 0.002307 -0.000950 -0.000191 10 H 0.000062 -0.000191 0.002307 0.462590 -0.021317 -0.000334 11 H -0.000297 0.000285 -0.000950 -0.021317 0.455006 0.000062 12 H -0.021317 0.002307 -0.000191 -0.000334 0.000062 0.462590 13 H -0.000037 -0.002141 0.000264 0.000001 -0.000001 -0.000018 14 H 0.000001 0.003022 -0.000236 -0.000030 0.000002 0.001530 15 H 0.000002 -0.000236 0.003022 0.001530 0.000001 -0.000030 16 H -0.000001 0.000264 -0.002141 -0.000018 -0.000037 0.000001 13 14 15 16 1 C 0.001554 0.000633 0.000203 -0.000017 2 C -0.048741 -0.054788 0.001390 0.000390 3 C 0.394222 0.391039 -0.002616 -0.003015 4 C -0.003015 -0.002616 0.391039 0.394222 5 C 0.000390 0.001390 -0.054788 -0.048741 6 C -0.000017 0.000203 0.000633 0.001554 7 H -0.000037 0.000001 0.000002 -0.000001 8 H -0.002141 0.003022 -0.000236 0.000264 9 H 0.000264 -0.000236 0.003022 -0.002141 10 H 0.000001 -0.000030 0.001530 -0.000018 11 H -0.000001 0.000002 0.000001 -0.000037 12 H -0.000018 0.001530 -0.000030 0.000001 13 H 0.461100 -0.024111 0.000050 -0.000158 14 H -0.024111 0.473383 -0.000357 0.000050 15 H 0.000050 -0.000357 0.473383 -0.024111 16 H -0.000158 0.000050 -0.024111 0.461100 Mulliken charges: 1 1 C -0.387778 2 C -0.321633 3 C -0.384546 4 C -0.384546 5 C -0.321633 6 C -0.387778 7 H 0.221790 8 H 0.227531 9 H 0.227531 10 H 0.213093 11 H 0.221790 12 H 0.213093 13 H 0.220658 14 H 0.210885 15 H 0.210885 16 H 0.220658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047104 2 C -0.094102 3 C 0.046997 4 C 0.046997 5 C -0.094102 6 C 0.047104 Electronic spatial extent (au): = 591.2896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0084 Y= -0.0921 Z= 0.0000 Tot= 0.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9004 YY= -35.7672 ZZ= -45.0231 XY= -0.3421 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3298 YY= 3.4630 ZZ= -5.7929 XY= -0.3421 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2812 YYY= -2.6973 ZZZ= 0.0000 XYY= -2.8048 XXY= 0.1447 XXZ= 0.0000 XZZ= 5.6388 YZZ= 2.8522 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.8106 YYYY= -332.1662 ZZZZ= -414.4012 XXXY= -0.5333 XXXZ= 0.0000 YYYX= 0.4190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1644 XXZZ= -75.4869 YYZZ= -109.0498 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2895 N-N= 2.289409468612D+02 E-N=-9.957170532664D+02 KE= 2.311396156869D+02 Symmetry A' KE= 1.149424836404D+02 Symmetry A" KE= 1.161971320465D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.034316772 -0.018501333 -0.047936776 2 6 -0.133307735 0.028235483 -0.085352943 3 6 -0.008494044 0.009985206 0.031000200 4 6 -0.026602871 0.015637156 0.013439945 5 6 0.087414418 -0.040654156 0.128682861 6 6 0.040591747 -0.020459817 -0.041851889 7 1 0.007696312 -0.006605617 0.000818337 8 1 -0.073732113 0.028884608 -0.063059606 9 1 0.067499178 -0.015195121 0.073893358 10 1 0.003458771 0.003497941 -0.001802165 11 1 -0.002659786 -0.003373373 -0.009224042 12 1 0.002850789 0.003687699 -0.002391730 13 1 0.009529021 0.000157982 0.011166978 14 1 0.000497546 0.004294436 -0.000021533 15 1 0.001345220 0.004029868 0.000800463 16 1 -0.010403224 0.006379040 -0.008161458 ------------------------------------------------------------------- Cartesian Forces: Max 0.133307735 RMS 0.041541406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127041911 RMS 0.038280793 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 --- 0.00744 0.01789 0.01944 0.01958 0.03181 Eigenvalues --- 0.03207 0.03849 0.04275 0.05208 0.05277 Eigenvalues --- 0.05351 0.05500 0.05630 0.06155 0.07541 Eigenvalues --- 0.07726 0.07830 0.08064 0.08301 0.08764 Eigenvalues --- 0.09168 0.10034 0.10230 0.12424 0.15746 Eigenvalues --- 0.15789 0.18055 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.38943 0.41681 Eigenvalues --- 0.42708 0.437051000.000001000.000001000.00000 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: D12 D15 D11 D14 D29 1 0.22609 0.22516 0.22516 0.22423 0.22372 D30 D26 D27 D28 D23 1 0.21929 0.21929 0.21486 0.19918 0.19918 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06568 -0.06568 0.01206 0.05630 2 R2 -0.57454 0.57454 0.00000 0.01789 3 R3 0.00416 -0.00416 -0.04905 0.01944 4 R4 0.00346 -0.00346 0.00000 0.01958 5 R5 -0.06570 0.06570 -0.07737 0.03181 6 R6 0.00000 0.00000 0.00000 0.03207 7 R7 0.57031 -0.57031 0.00000 0.03849 8 R8 -0.00416 0.00416 0.08104 0.04275 9 R9 -0.00346 0.00346 0.00000 0.05208 10 R10 -0.06570 0.06570 -0.00658 0.05277 11 R11 -0.00346 0.00346 0.00000 0.05351 12 R12 -0.00416 0.00416 -0.00395 0.05500 13 R13 0.06568 -0.06568 0.00000 0.00744 14 R14 0.00000 0.00000 -0.00872 0.06155 15 R15 0.00346 -0.00346 0.00000 0.07541 16 R16 0.00416 -0.00416 -0.01513 0.07726 17 A1 0.11336 -0.11336 0.00340 0.07830 18 A2 -0.00830 0.00830 0.00000 0.08064 19 A3 -0.01201 0.01201 -0.01070 0.08301 20 A4 0.04543 -0.04543 0.01626 0.08764 21 A5 -0.01671 0.01671 0.00000 0.09168 22 A6 -0.01058 0.01058 0.00000 0.10034 23 A7 -0.03458 0.03458 -0.09058 0.10230 24 A8 -0.01176 0.01176 0.00000 0.12424 25 A9 0.04472 -0.04472 0.00677 0.15746 26 A10 -0.10937 0.10937 0.00000 0.15789 27 A11 0.02979 -0.02979 0.00000 0.18055 28 A12 0.02021 -0.02021 0.04859 0.21965 29 A13 -0.04305 0.04305 0.00072 0.36028 30 A14 -0.01183 0.01183 0.00000 0.36030 31 A15 0.02393 -0.02393 -0.00422 0.36030 32 A16 -0.10937 0.10937 0.00000 0.36030 33 A17 -0.01183 0.01183 0.00074 0.36056 34 A18 -0.04305 0.04305 0.00000 0.36058 35 A19 0.02021 -0.02021 -0.00610 0.36058 36 A20 0.02979 -0.02979 0.00000 0.36058 37 A21 0.02393 -0.02393 -0.01042 0.36369 38 A22 -0.03458 0.03458 -0.02898 0.36369 39 A23 0.04472 -0.04472 0.00000 0.38943 40 A24 -0.01176 0.01176 0.00000 0.41681 41 A25 0.11336 -0.11336 -0.00186 0.42708 42 A26 -0.01671 0.01671 -0.06978 0.43705 43 A27 0.04543 -0.04543 0.000001000.00000 44 A28 -0.01201 0.01201 0.000001000.00000 45 A29 -0.00830 0.00830 0.000001000.00000 46 A30 -0.01058 0.01058 0.000001000.00000 47 D1 0.03531 -0.03531 0.000001000.00000 48 D2 0.04211 -0.04211 0.000001000.00000 49 D3 0.16221 -0.16221 0.000001000.00000 50 D4 0.16901 -0.16901 0.000001000.00000 51 D5 -0.00799 0.00799 0.000001000.00000 52 D6 -0.00118 0.00118 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01649 0.01649 0.000001000.00000 55 D9 -0.01794 0.01794 0.000001000.00000 56 D10 0.01794 -0.01794 0.000001000.00000 57 D11 0.00145 -0.00145 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01649 -0.01649 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00145 0.00145 0.000001000.00000 62 D16 0.06852 -0.06852 0.000001000.00000 63 D17 0.18151 -0.18151 0.000001000.00000 64 D18 -0.00541 0.00541 0.000001000.00000 65 D19 0.05768 -0.05768 0.000001000.00000 66 D20 0.17068 -0.17068 0.000001000.00000 67 D21 -0.01624 0.01624 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00209 0.00209 0.000001000.00000 70 D24 -0.00060 0.00060 0.000001000.00000 71 D25 0.00060 -0.00060 0.000001000.00000 72 D26 -0.00148 0.00148 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00209 -0.00209 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00148 -0.00148 0.000001000.00000 77 D31 -0.06852 0.06852 0.000001000.00000 78 D32 -0.05768 0.05768 0.000001000.00000 79 D33 0.00541 -0.00541 0.000001000.00000 80 D34 0.01624 -0.01624 0.000001000.00000 81 D35 -0.18151 0.18151 0.000001000.00000 82 D36 -0.17068 0.17068 0.000001000.00000 83 D37 -0.03531 0.03531 0.000001000.00000 84 D38 0.00799 -0.00799 0.000001000.00000 85 D39 -0.16221 0.16221 0.000001000.00000 86 D40 -0.04211 0.04211 0.000001000.00000 87 D41 0.00118 -0.00118 0.000001000.00000 88 D42 -0.16901 0.16901 0.000001000.00000 RFO step: Lambda0=5.877797935D-02 Lambda=-1.40207493D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.071 Iteration 1 RMS(Cart)= 0.03501793 RMS(Int)= 0.00205144 Iteration 2 RMS(Cart)= 0.00295033 RMS(Int)= 0.00029261 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00029261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029261 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 -0.08646 0.00000 0.01752 0.01752 2.68316 R2 4.55379 0.12704 0.00000 -0.17557 -0.17548 4.37831 R3 2.03990 -0.00685 0.00000 0.00096 0.00096 2.04086 R4 2.04035 -0.00486 0.00000 0.00086 0.00086 2.04121 R5 2.67258 -0.04819 0.00000 -0.02584 -0.02582 2.64675 R6 2.03509 -0.04355 0.00000 -0.00308 -0.00308 2.03201 R7 4.48857 0.10228 0.00000 0.21875 0.21866 4.70723 R8 2.03990 -0.00534 0.00000 -0.00183 -0.00183 2.03808 R9 2.04035 -0.00358 0.00000 -0.00146 -0.00146 2.03890 R10 2.67258 -0.04819 0.00000 -0.02584 -0.02582 2.64675 R11 2.04035 -0.00358 0.00000 -0.00146 -0.00146 2.03890 R12 2.03990 -0.00534 0.00000 -0.00183 -0.00183 2.03808 R13 2.66564 -0.08646 0.00000 0.01752 0.01752 2.68316 R14 2.03509 -0.04355 0.00000 -0.00308 -0.00308 2.03201 R15 2.04035 -0.00486 0.00000 0.00086 0.00086 2.04121 R16 2.03990 -0.00685 0.00000 0.00096 0.00096 2.04086 A1 1.43457 0.04007 0.00000 0.04598 0.04601 1.48058 A2 2.13040 -0.00126 0.00000 -0.00335 -0.00456 2.12584 A3 2.08779 -0.00412 0.00000 -0.00461 -0.00483 2.08297 A4 1.61699 0.02469 0.00000 0.01945 0.01952 1.63651 A5 1.85356 -0.05754 0.00000 -0.01381 -0.01365 1.83991 A6 2.04534 0.00334 0.00000 -0.00334 -0.00356 2.04178 A7 2.23790 0.04348 0.00000 -0.00852 -0.00852 2.22938 A8 2.07296 -0.02981 0.00000 -0.00688 -0.00692 2.06604 A9 1.95950 -0.01596 0.00000 0.01443 0.01445 1.97395 A10 1.44724 0.04676 0.00000 -0.03065 -0.03052 1.41672 A11 2.10783 -0.00876 0.00000 0.00923 0.00856 2.11640 A12 2.08416 -0.00628 0.00000 0.00622 0.00557 2.08973 A13 1.85685 0.01931 0.00000 -0.01228 -0.01204 1.84480 A14 1.81012 -0.05702 0.00000 -0.01205 -0.01213 1.79799 A15 2.00157 0.00998 0.00000 0.00919 0.00878 2.01035 A16 1.44724 0.04676 0.00000 -0.03065 -0.03052 1.41672 A17 1.81012 -0.05702 0.00000 -0.01205 -0.01213 1.79799 A18 1.85685 0.01931 0.00000 -0.01228 -0.01204 1.84480 A19 2.08416 -0.00628 0.00000 0.00622 0.00557 2.08973 A20 2.10783 -0.00876 0.00000 0.00923 0.00856 2.11640 A21 2.00157 0.00998 0.00000 0.00919 0.00878 2.01035 A22 2.23790 0.04348 0.00000 -0.00852 -0.00852 2.22938 A23 1.95950 -0.01596 0.00000 0.01443 0.01445 1.97395 A24 2.07296 -0.02981 0.00000 -0.00688 -0.00692 2.06604 A25 1.43457 0.04007 0.00000 0.04598 0.04601 1.48058 A26 1.85356 -0.05754 0.00000 -0.01381 -0.01365 1.83991 A27 1.61699 0.02469 0.00000 0.01945 0.01952 1.63651 A28 2.08779 -0.00412 0.00000 -0.00461 -0.00483 2.08297 A29 2.13040 -0.00126 0.00000 -0.00335 -0.00456 2.12584 A30 2.04534 0.00334 0.00000 -0.00334 -0.00356 2.04178 D1 1.84034 -0.08046 0.00000 -0.00184 -0.00150 1.83884 D2 -1.11557 -0.06162 0.00000 0.00369 0.00397 -1.11160 D3 -2.90291 -0.02559 0.00000 0.05085 0.05086 -2.85205 D4 0.42436 -0.00676 0.00000 0.05638 0.05633 0.48069 D5 0.02098 -0.03637 0.00000 -0.01132 -0.01119 0.00978 D6 -2.93494 -0.01753 0.00000 -0.00579 -0.00572 -2.94066 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07111 -0.00582 0.00000 -0.00694 -0.00662 -2.07772 D9 2.12945 -0.00580 0.00000 -0.00740 -0.00674 2.12272 D10 -2.12945 0.00580 0.00000 0.00740 0.00674 -2.12272 D11 2.08262 -0.00002 0.00000 0.00046 0.00012 2.08275 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07111 0.00582 0.00000 0.00694 0.00662 2.07772 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08262 0.00002 0.00000 -0.00046 -0.00012 -2.08275 D16 -1.84626 0.07753 0.00000 0.03756 0.03777 -1.80849 D17 2.60624 0.02805 0.00000 0.06945 0.06962 2.67586 D18 -0.06982 0.03784 0.00000 0.00682 0.00681 -0.06302 D19 1.11956 0.05797 0.00000 0.03061 0.03079 1.15035 D20 -0.71112 0.00849 0.00000 0.06250 0.06265 -0.64848 D21 2.89600 0.01829 0.00000 -0.00013 -0.00017 2.89583 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07043 0.00383 0.00000 0.00006 0.00015 2.07058 D24 -2.09535 -0.00391 0.00000 -0.00109 -0.00118 -2.09653 D25 2.09535 0.00391 0.00000 0.00109 0.00118 2.09653 D26 -2.11740 0.00774 0.00000 0.00115 0.00133 -2.11608 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07043 -0.00383 0.00000 -0.00006 -0.00015 -2.07058 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.11740 -0.00774 0.00000 -0.00115 -0.00133 2.11608 D31 1.84626 -0.07753 0.00000 -0.03756 -0.03777 1.80849 D32 -1.11956 -0.05797 0.00000 -0.03061 -0.03079 -1.15035 D33 0.06982 -0.03784 0.00000 -0.00682 -0.00681 0.06302 D34 -2.89600 -0.01829 0.00000 0.00013 0.00017 -2.89583 D35 -2.60624 -0.02805 0.00000 -0.06945 -0.06962 -2.67586 D36 0.71112 -0.00849 0.00000 -0.06250 -0.06265 0.64848 D37 -1.84034 0.08046 0.00000 0.00184 0.00150 -1.83884 D38 -0.02098 0.03637 0.00000 0.01132 0.01119 -0.00978 D39 2.90291 0.02559 0.00000 -0.05085 -0.05086 2.85205 D40 1.11557 0.06162 0.00000 -0.00369 -0.00397 1.11160 D41 2.93494 0.01753 0.00000 0.00579 0.00572 2.94066 D42 -0.42436 0.00676 0.00000 -0.05638 -0.05633 -0.48069 Item Value Threshold Converged? Maximum Force 0.127042 0.000450 NO RMS Force 0.038281 0.000300 NO Maximum Displacement 0.092925 0.001800 NO RMS Displacement 0.036971 0.001200 NO Predicted change in Energy=-1.233546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049910 1.842683 0.990489 2 6 0 -1.028729 1.577365 0.040321 3 6 0 -0.892569 0.449890 -0.779404 4 6 0 0.852415 -0.094737 0.912720 5 6 0 0.415102 1.126730 1.440414 6 6 0 -0.426856 1.336111 2.564376 7 1 0 -2.220054 2.835117 1.380971 8 1 0 -0.160832 2.212146 0.032186 9 1 0 0.633372 1.964266 0.802331 10 1 0 -0.808472 0.483105 3.106130 11 1 0 -0.497636 2.297532 3.051212 12 1 0 -2.833891 1.115259 1.142066 13 1 0 -0.375782 0.504161 -1.724473 14 1 0 -1.588499 -0.368950 -0.683032 15 1 0 0.496969 -1.019846 1.339261 16 1 0 1.778077 -0.168081 0.364140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419867 0.000000 3 C 2.532159 1.400602 0.000000 4 C 3.490435 2.663777 2.490958 0.000000 5 C 2.606014 2.061063 2.663777 1.400602 0.000000 6 C 2.316903 2.606014 3.490435 2.532159 1.419867 7 H 1.079977 2.190557 3.481198 4.271226 3.141045 8 H 2.150224 1.075295 2.073562 2.669029 1.868939 9 H 2.692618 1.868939 2.669029 2.073562 1.075295 10 H 2.804560 3.262683 3.886586 2.811315 2.164716 11 H 2.619737 3.141045 4.271226 3.481198 2.190557 12 H 1.080161 2.164716 2.811315 3.886586 3.262683 13 H 3.459098 2.166242 1.078503 2.970174 3.321085 14 H 2.811563 2.150516 1.078937 2.929109 3.280320 15 H 3.847376 3.280320 2.929109 1.078937 2.150516 16 H 4.369093 3.321085 2.970174 1.078503 2.166242 6 7 8 9 10 6 C 0.000000 7 H 2.619737 0.000000 8 H 2.692618 2.539234 0.000000 9 H 2.150224 3.038955 1.133723 0.000000 10 H 1.080161 3.240478 3.585826 3.095196 0.000000 11 H 1.079977 2.458744 3.038955 2.539234 1.841679 12 H 2.804560 1.841679 3.095196 3.585826 2.891278 13 H 4.369093 4.298660 2.459526 3.087886 4.849988 14 H 3.847376 3.863290 3.035098 3.547804 3.961337 15 H 2.811563 4.716427 3.547804 3.035098 2.661740 16 H 3.459098 5.102764 3.087886 2.459526 3.825283 11 12 13 14 15 11 H 0.000000 12 H 3.240478 0.000000 13 H 5.102764 3.825283 0.000000 14 H 4.716427 2.661740 1.821429 0.000000 15 H 3.863290 3.961337 3.531396 2.976997 0.000000 16 H 4.298660 4.849988 3.074626 3.531396 1.821429 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714214 -1.067137 -1.158451 2 6 0 -0.377129 -0.167899 -1.030532 3 6 0 -0.377129 1.216111 -1.245479 4 6 0 -0.377129 1.216111 1.245479 5 6 0 -0.377129 -0.167899 1.030532 6 6 0 0.714214 -1.067137 1.158451 7 1 0 0.566749 -2.134646 -1.229372 8 1 0 -1.280074 -0.522804 -0.566862 9 1 0 -1.280074 -0.522804 0.566862 10 1 0 1.683258 -0.686055 1.445639 11 1 0 0.566749 -2.134646 1.229372 12 1 0 1.683258 -0.686055 -1.445639 13 1 0 -1.275185 1.737166 -1.537313 14 1 0 0.545508 1.719885 -1.488499 15 1 0 0.545508 1.719885 1.488499 16 1 0 -1.275185 1.737166 1.537313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2527555 3.9372668 2.3549732 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.4840001937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975688 0.000000 0.000000 -0.219164 Ang= -25.32 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.435902626 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.037438394 -0.021328362 -0.008030092 2 6 -0.103772273 0.002818344 -0.101705295 3 6 -0.029831439 0.034955928 0.024341667 4 6 -0.013011608 0.029706287 0.040651974 5 6 0.095738758 -0.059451087 0.091761938 6 6 0.001802562 -0.010206054 -0.042586406 7 1 0.005070435 -0.005497145 -0.003818006 8 1 -0.062856975 0.026301202 -0.053111767 9 1 0.057441431 -0.011245160 0.063542432 10 1 0.004859152 0.003840746 -0.001355559 11 1 0.002043752 -0.004552487 -0.006753001 12 1 0.002556684 0.004559370 -0.003588278 13 1 0.013390048 -0.002343681 0.012663579 14 1 0.000065731 0.003586639 -0.000512598 15 1 0.001587772 0.003111594 0.000963336 16 1 -0.012522423 0.005743866 -0.012463924 ------------------------------------------------------------------- Cartesian Forces: Max 0.103772273 RMS 0.037460290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107395063 RMS 0.033294302 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 --- -0.13365 0.00734 0.01694 0.01800 0.01962 Eigenvalues --- 0.03255 0.03405 0.03884 0.04410 0.05091 Eigenvalues --- 0.05275 0.05457 0.05622 0.06082 0.07656 Eigenvalues --- 0.07814 0.07874 0.08014 0.08310 0.08540 Eigenvalues --- 0.09045 0.10088 0.10548 0.12355 0.15707 Eigenvalues --- 0.15768 0.18008 0.21462 0.35800 0.36029 Eigenvalues --- 0.36030 0.36030 0.36032 0.36056 0.36058 Eigenvalues --- 0.36058 0.36061 0.36369 0.37659 0.39033 Eigenvalues --- 0.41629 0.436141000.000001000.000001000.00000 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: R2 R7 D36 D20 D35 1 0.56606 -0.56086 0.18360 -0.18360 0.18157 D17 D3 D39 D4 D42 1 -0.18157 -0.17715 0.17715 -0.17003 0.17003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 -0.06480 -0.02966 -0.13365 2 R2 -0.56606 0.56606 0.00000 0.00734 3 R3 0.00409 -0.00409 -0.04621 0.01694 4 R4 0.00340 -0.00340 0.00000 0.01800 5 R5 -0.06462 0.06462 0.00000 0.01962 6 R6 0.00007 -0.00007 0.00000 0.03255 7 R7 0.56086 -0.56086 0.05026 0.03405 8 R8 -0.00407 0.00407 0.00000 0.03884 9 R9 -0.00338 0.00338 0.07037 0.04410 10 R10 -0.06462 0.06462 0.00000 0.05091 11 R11 -0.00338 0.00338 0.02534 0.05275 12 R12 -0.00407 0.00407 0.00000 0.05457 13 R13 0.06480 -0.06480 0.01367 0.05622 14 R14 0.00007 -0.00007 0.00354 0.06082 15 R15 0.00340 -0.00340 0.00000 0.07656 16 R16 0.00409 -0.00409 -0.00145 0.07814 17 A1 0.11072 -0.11072 0.00767 0.07874 18 A2 -0.01523 0.01523 0.00000 0.08014 19 A3 -0.01421 0.01421 -0.01292 0.08310 20 A4 0.05750 -0.05750 0.01090 0.08540 21 A5 -0.00614 0.00614 0.00000 0.09045 22 A6 -0.01555 0.01555 0.00000 0.10088 23 A7 -0.03142 0.03142 -0.08611 0.10548 24 A8 -0.01275 0.01275 0.00000 0.12355 25 A9 0.04450 -0.04450 -0.00362 0.15707 26 A10 -0.10834 0.10834 0.00000 0.15768 27 A11 0.02484 -0.02484 0.00000 0.18008 28 A12 0.01632 -0.01632 0.03601 0.21462 29 A13 -0.04423 0.04423 -0.01201 0.35800 30 A14 -0.00264 0.00264 -0.00172 0.36029 31 A15 0.01958 -0.01958 0.00000 0.36030 32 A16 -0.10834 0.10834 0.00000 0.36030 33 A17 -0.00264 0.00264 -0.00562 0.36032 34 A18 -0.04423 0.04423 0.00115 0.36056 35 A19 0.01632 -0.01632 0.00000 0.36058 36 A20 0.02484 -0.02484 0.00000 0.36058 37 A21 0.01958 -0.01958 -0.00862 0.36061 38 A22 -0.03142 0.03142 0.00000 0.36369 39 A23 0.04450 -0.04450 0.02359 0.37659 40 A24 -0.01275 0.01275 0.00000 0.39033 41 A25 0.11072 -0.11072 0.00000 0.41629 42 A26 -0.00614 0.00614 -0.06189 0.43614 43 A27 0.05750 -0.05750 0.000001000.00000 44 A28 -0.01421 0.01421 0.000001000.00000 45 A29 -0.01523 0.01523 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.03973 -0.03973 0.000001000.00000 48 D2 0.03260 -0.03260 0.000001000.00000 49 D3 0.17715 -0.17715 0.000001000.00000 50 D4 0.17003 -0.17003 0.000001000.00000 51 D5 -0.01417 0.01417 0.000001000.00000 52 D6 -0.02130 0.02130 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01431 0.01431 0.000001000.00000 55 D9 -0.01668 0.01668 0.000001000.00000 56 D10 0.01668 -0.01668 0.000001000.00000 57 D11 0.00238 -0.00238 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01431 -0.01431 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00238 0.00238 0.000001000.00000 62 D16 0.06575 -0.06575 0.000001000.00000 63 D17 0.18157 -0.18157 0.000001000.00000 64 D18 0.00192 -0.00192 0.000001000.00000 65 D19 0.06778 -0.06778 0.000001000.00000 66 D20 0.18360 -0.18360 0.000001000.00000 67 D21 0.00394 -0.00394 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00244 0.00244 0.000001000.00000 70 D24 -0.00109 0.00109 0.000001000.00000 71 D25 0.00109 -0.00109 0.000001000.00000 72 D26 -0.00136 0.00136 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00244 -0.00244 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00136 -0.00136 0.000001000.00000 77 D31 -0.06575 0.06575 0.000001000.00000 78 D32 -0.06778 0.06778 0.000001000.00000 79 D33 -0.00192 0.00192 0.000001000.00000 80 D34 -0.00394 0.00394 0.000001000.00000 81 D35 -0.18157 0.18157 0.000001000.00000 82 D36 -0.18360 0.18360 0.000001000.00000 83 D37 -0.03973 0.03973 0.000001000.00000 84 D38 0.01417 -0.01417 0.000001000.00000 85 D39 -0.17715 0.17715 0.000001000.00000 86 D40 -0.03260 0.03260 0.000001000.00000 87 D41 0.02130 -0.02130 0.000001000.00000 88 D42 -0.17003 0.17003 0.000001000.00000 RFO step: Lambda0=6.286833031D-03 Lambda=-1.16353761D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.07011369 RMS(Int)= 0.00407431 Iteration 2 RMS(Cart)= 0.00552943 RMS(Int)= 0.00047565 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00047562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047562 ClnCor: largest displacement from symmetrization is 2.70D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68316 -0.05497 0.00000 -0.04017 -0.04018 2.64298 R2 4.37831 0.08951 0.00000 0.23034 0.23046 4.60877 R3 2.04086 -0.00723 0.00000 -0.00423 -0.00423 2.03663 R4 2.04121 -0.00543 0.00000 -0.00316 -0.00316 2.03804 R5 2.64675 -0.06857 0.00000 -0.01718 -0.01717 2.62959 R6 2.03201 -0.03481 0.00000 -0.01981 -0.01981 2.01220 R7 4.70723 0.10740 0.00000 0.07745 0.07734 4.78457 R8 2.03808 -0.00480 0.00000 -0.00200 -0.00200 2.03608 R9 2.03890 -0.00281 0.00000 -0.00113 -0.00113 2.03777 R10 2.64675 -0.06857 0.00000 -0.01718 -0.01717 2.62959 R11 2.03890 -0.00281 0.00000 -0.00113 -0.00113 2.03777 R12 2.03808 -0.00480 0.00000 -0.00200 -0.00200 2.03608 R13 2.68316 -0.05497 0.00000 -0.04017 -0.04018 2.64298 R14 2.03201 -0.03481 0.00000 -0.01981 -0.01981 2.01220 R15 2.04121 -0.00543 0.00000 -0.00316 -0.00316 2.03804 R16 2.04086 -0.00723 0.00000 -0.00423 -0.00423 2.03663 A1 1.48058 0.04020 0.00000 0.03320 0.03258 1.51316 A2 2.12584 -0.00286 0.00000 -0.00295 -0.00358 2.12226 A3 2.08297 -0.00445 0.00000 -0.00220 -0.00166 2.08130 A4 1.63651 0.02135 0.00000 0.02092 0.02129 1.65780 A5 1.83991 -0.05003 0.00000 -0.05119 -0.05100 1.78891 A6 2.04178 0.00361 0.00000 0.00381 0.00393 2.04572 A7 2.22938 0.03341 0.00000 0.02689 0.02699 2.25637 A8 2.06604 -0.02259 0.00000 -0.01565 -0.01577 2.05027 A9 1.97395 -0.01316 0.00000 -0.01381 -0.01390 1.96005 A10 1.41672 0.03552 0.00000 0.06352 0.06262 1.47934 A11 2.11640 -0.00580 0.00000 -0.01013 -0.01164 2.10476 A12 2.08973 -0.00418 0.00000 -0.00667 -0.00574 2.08399 A13 1.84480 0.01652 0.00000 0.02239 0.02316 1.86796 A14 1.79799 -0.04928 0.00000 -0.05135 -0.05119 1.74680 A15 2.01035 0.00818 0.00000 0.00274 0.00263 2.01298 A16 1.41672 0.03552 0.00000 0.06352 0.06262 1.47934 A17 1.79799 -0.04928 0.00000 -0.05135 -0.05119 1.74680 A18 1.84480 0.01652 0.00000 0.02239 0.02316 1.86796 A19 2.08973 -0.00418 0.00000 -0.00667 -0.00574 2.08399 A20 2.11640 -0.00580 0.00000 -0.01013 -0.01164 2.10476 A21 2.01035 0.00818 0.00000 0.00274 0.00263 2.01298 A22 2.22938 0.03341 0.00000 0.02689 0.02699 2.25637 A23 1.97395 -0.01316 0.00000 -0.01381 -0.01390 1.96005 A24 2.06604 -0.02259 0.00000 -0.01565 -0.01577 2.05027 A25 1.48058 0.04020 0.00000 0.03320 0.03258 1.51316 A26 1.83991 -0.05003 0.00000 -0.05119 -0.05100 1.78891 A27 1.63651 0.02135 0.00000 0.02092 0.02129 1.65780 A28 2.08297 -0.00445 0.00000 -0.00220 -0.00166 2.08130 A29 2.12584 -0.00286 0.00000 -0.00295 -0.00358 2.12226 A30 2.04178 0.00361 0.00000 0.00381 0.00393 2.04572 D1 1.83884 -0.06924 0.00000 -0.10187 -0.10190 1.73694 D2 -1.11160 -0.05120 0.00000 -0.08234 -0.08224 -1.19385 D3 -2.85205 -0.01899 0.00000 -0.05645 -0.05665 -2.90871 D4 0.48069 -0.00095 0.00000 -0.03692 -0.03699 0.44370 D5 0.00978 -0.03395 0.00000 -0.06147 -0.06147 -0.05169 D6 -2.94066 -0.01591 0.00000 -0.04194 -0.04181 -2.98247 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07772 -0.00356 0.00000 -0.00398 -0.00346 -2.08119 D9 2.12272 -0.00341 0.00000 -0.00362 -0.00300 2.11971 D10 -2.12272 0.00341 0.00000 0.00362 0.00300 -2.11971 D11 2.08275 -0.00015 0.00000 -0.00035 -0.00046 2.08228 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07772 0.00356 0.00000 0.00398 0.00346 2.08119 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08275 0.00015 0.00000 0.00035 0.00046 -2.08228 D16 -1.80849 0.07073 0.00000 0.08716 0.08739 -1.72111 D17 2.67586 0.03044 0.00000 0.02347 0.02395 2.69981 D18 -0.06302 0.03377 0.00000 0.06343 0.06342 0.00041 D19 1.15035 0.05229 0.00000 0.06804 0.06809 1.21845 D20 -0.64848 0.01200 0.00000 0.00435 0.00465 -0.64382 D21 2.89583 0.01533 0.00000 0.04431 0.04413 2.93996 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07058 0.00455 0.00000 0.00709 0.00595 2.07652 D24 -2.09653 -0.00205 0.00000 -0.00402 -0.00530 -2.10183 D25 2.09653 0.00205 0.00000 0.00402 0.00530 2.10183 D26 -2.11608 0.00660 0.00000 0.01112 0.01125 -2.10483 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07058 -0.00455 0.00000 -0.00709 -0.00595 -2.07652 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.11608 -0.00660 0.00000 -0.01112 -0.01125 2.10483 D31 1.80849 -0.07073 0.00000 -0.08716 -0.08739 1.72111 D32 -1.15035 -0.05229 0.00000 -0.06804 -0.06809 -1.21845 D33 0.06302 -0.03377 0.00000 -0.06343 -0.06342 -0.00041 D34 -2.89583 -0.01533 0.00000 -0.04431 -0.04413 -2.93996 D35 -2.67586 -0.03044 0.00000 -0.02347 -0.02395 -2.69981 D36 0.64848 -0.01200 0.00000 -0.00435 -0.00465 0.64382 D37 -1.83884 0.06924 0.00000 0.10187 0.10190 -1.73694 D38 -0.00978 0.03395 0.00000 0.06147 0.06147 0.05169 D39 2.85205 0.01899 0.00000 0.05645 0.05665 2.90871 D40 1.11160 0.05120 0.00000 0.08234 0.08224 1.19385 D41 2.94066 0.01591 0.00000 0.04194 0.04181 2.98247 D42 -0.48069 0.00095 0.00000 0.03692 0.03699 -0.44370 Item Value Threshold Converged? Maximum Force 0.107395 0.000450 NO RMS Force 0.033294 0.000300 NO Maximum Displacement 0.264567 0.001800 NO RMS Displacement 0.073281 0.001200 NO Predicted change in Energy=-1.170525D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086540 1.854954 0.942451 2 6 0 -1.111371 1.599110 -0.026926 3 6 0 -0.908396 0.454473 -0.791731 4 6 0 0.865258 -0.099102 0.928194 5 6 0 0.484234 1.101106 1.520344 6 6 0 -0.378055 1.321719 2.599181 7 1 0 -2.267707 2.851010 1.312003 8 1 0 -0.296182 2.280722 -0.095477 9 1 0 0.773375 1.946902 0.941680 10 1 0 -0.806836 0.475753 3.112621 11 1 0 -0.428010 2.276822 3.095970 12 1 0 -2.842291 1.111039 1.138826 13 1 0 -0.413783 0.513887 -1.747094 14 1 0 -1.565532 -0.390929 -0.664116 15 1 0 0.472658 -1.027069 1.312331 16 1 0 1.801883 -0.177645 0.401452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398607 0.000000 3 C 2.521261 1.391517 0.000000 4 C 3.540008 2.775471 2.531884 0.000000 5 C 2.740644 2.277720 2.775471 1.391517 0.000000 6 C 2.438856 2.740644 3.540008 2.521261 1.398607 7 H 1.077737 2.167278 3.466527 4.320410 3.267836 8 H 2.112807 1.064813 2.048111 2.839086 2.147422 9 H 2.861393 2.147422 2.839086 2.048111 1.064813 10 H 2.872191 3.348347 3.905731 2.810353 2.143193 11 H 2.750698 3.267836 4.320410 3.466527 2.167278 12 H 1.078486 2.143193 2.810353 3.905731 3.348347 13 H 3.439510 2.150191 1.077447 3.028014 3.439101 14 H 2.810071 2.138348 1.078341 2.920506 3.346577 15 H 3.871998 3.346577 2.920506 1.078341 2.138348 16 H 4.420857 3.439101 3.028014 1.077447 2.150191 6 7 8 9 10 6 C 0.000000 7 H 2.750698 0.000000 8 H 2.861393 2.488602 0.000000 9 H 2.112807 3.194171 1.526788 0.000000 10 H 1.078486 3.319369 3.716259 3.061754 0.000000 11 H 1.077737 2.626159 3.194171 2.488602 1.840553 12 H 2.872191 1.840553 3.061754 3.716259 2.905604 13 H 4.420857 4.272851 2.421441 3.269921 4.875734 14 H 3.871998 3.861123 3.012029 3.676210 3.948481 15 H 2.810071 4.748589 3.676210 3.012029 2.671447 16 H 3.439510 5.153971 3.269921 2.421441 3.818741 11 12 13 14 15 11 H 0.000000 12 H 3.319369 0.000000 13 H 5.153971 3.818741 0.000000 14 H 4.748589 2.671447 1.821554 0.000000 15 H 3.861123 3.948481 3.538419 2.909508 0.000000 16 H 4.272851 4.875734 3.162854 3.538419 1.821554 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700630 -1.065709 -1.219428 2 6 0 -0.369761 -0.169119 -1.138860 3 6 0 -0.369761 1.216583 -1.265942 4 6 0 -0.369761 1.216583 1.265942 5 6 0 -0.369761 -0.169119 1.138860 6 6 0 0.700630 -1.065709 1.219428 7 1 0 0.541935 -2.127576 -1.313080 8 1 0 -1.294394 -0.540477 -0.763394 9 1 0 -1.294394 -0.540477 0.763394 10 1 0 1.684899 -0.691698 1.452802 11 1 0 0.541935 -2.127576 1.313080 12 1 0 1.684899 -0.691698 -1.452802 13 1 0 -1.258107 1.738312 -1.581427 14 1 0 0.559021 1.730909 -1.454754 15 1 0 0.559021 1.730909 1.454754 16 1 0 -1.258107 1.738312 1.581427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2783362 3.6142548 2.2433846 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.1803463710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002802 Ang= 0.32 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.513695842 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.029654748 -0.020965279 -0.010796986 2 6 -0.056398956 0.002826501 -0.044521511 3 6 -0.016926512 0.011749864 0.024791882 4 6 -0.020309758 0.012805809 0.021511124 5 6 0.042194329 -0.027945470 0.051085082 6 6 0.004402990 -0.013083948 -0.035283791 7 1 0.005825139 -0.004982719 -0.000023538 8 1 -0.021619025 0.021327887 -0.021963893 9 1 0.027036947 0.006141861 0.025218141 10 1 0.003083492 0.003394697 0.000684250 11 1 -0.001396053 -0.002728911 -0.007025978 12 1 0.000445777 0.004217954 -0.001873561 13 1 0.012288359 -0.001986934 0.010911758 14 1 -0.000120503 0.002435393 -0.001955866 15 1 0.002605286 0.001584647 0.000687350 16 1 -0.010766260 0.005208648 -0.011444465 ------------------------------------------------------------------- Cartesian Forces: Max 0.056398956 RMS 0.019805770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039753964 RMS 0.014644177 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 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15556 0.00679 0.01812 0.01955 0.01975 Eigenvalues --- 0.03045 0.03184 0.04260 0.05346 0.05462 Eigenvalues --- 0.05655 0.05698 0.06221 0.06832 0.07470 Eigenvalues --- 0.07841 0.07895 0.07956 0.08252 0.08417 Eigenvalues --- 0.08686 0.10159 0.12203 0.15470 0.15736 Eigenvalues --- 0.16693 0.18217 0.32783 0.36018 0.36029 Eigenvalues --- 0.36030 0.36030 0.36052 0.36056 0.36058 Eigenvalues --- 0.36058 0.36369 0.36841 0.39311 0.41773 Eigenvalues --- 0.41881 0.575691000.000001000.000001000.00000 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: R2 R7 D35 D17 D36 1 0.56916 -0.56580 0.18043 -0.18043 0.17830 D20 D3 D39 D4 D42 1 -0.17830 -0.17217 0.17217 -0.16915 0.16915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06498 -0.06498 -0.01077 -0.15556 2 R2 -0.56916 0.56916 0.00000 0.00679 3 R3 0.00410 -0.00410 0.00000 0.01812 4 R4 0.00341 -0.00341 -0.00875 0.01955 5 R5 -0.06517 0.06517 0.00000 0.01975 6 R6 -0.00005 0.00005 -0.01660 0.03045 7 R7 0.56580 -0.56580 0.00000 0.03184 8 R8 -0.00411 0.00411 0.00000 0.04260 9 R9 -0.00342 0.00342 0.00000 0.05346 10 R10 -0.06517 0.06517 -0.00753 0.05462 11 R11 -0.00342 0.00342 0.00000 0.05655 12 R12 -0.00411 0.00411 0.00541 0.05698 13 R13 0.06498 -0.06498 0.00540 0.06221 14 R14 -0.00005 0.00005 0.00481 0.06832 15 R15 0.00341 -0.00341 0.00000 0.07470 16 R16 0.00410 -0.00410 -0.00127 0.07841 17 A1 0.11328 -0.11328 0.00000 0.07895 18 A2 -0.01921 0.01921 -0.00036 0.07956 19 A3 -0.01202 0.01202 0.00194 0.08252 20 A4 0.05536 -0.05536 0.00229 0.08417 21 A5 -0.01077 0.01077 0.00000 0.08686 22 A6 -0.01338 0.01338 0.00000 0.10159 23 A7 -0.03253 0.03253 0.00000 0.12203 24 A8 -0.01221 0.01221 0.01815 0.15470 25 A9 0.04436 -0.04436 0.00000 0.15736 26 A10 -0.10627 0.10627 -0.02496 0.16693 27 A11 0.03122 -0.03122 0.00000 0.18217 28 A12 0.01617 -0.01617 0.01206 0.32783 29 A13 -0.04659 0.04659 -0.00263 0.36018 30 A14 -0.00611 0.00611 -0.00190 0.36029 31 A15 0.02092 -0.02092 0.00000 0.36030 32 A16 -0.10627 0.10627 0.00000 0.36030 33 A17 -0.00611 0.00611 -0.00374 0.36052 34 A18 -0.04659 0.04659 -0.00030 0.36056 35 A19 0.01617 -0.01617 0.00000 0.36058 36 A20 0.03122 -0.03122 0.00000 0.36058 37 A21 0.02092 -0.02092 0.00000 0.36369 38 A22 -0.03253 0.03253 0.00551 0.36841 39 A23 0.04436 -0.04436 0.00000 0.39311 40 A24 -0.01221 0.01221 0.00000 0.41773 41 A25 0.11328 -0.11328 -0.01912 0.41881 42 A26 -0.01077 0.01077 -0.05167 0.57569 43 A27 0.05536 -0.05536 0.000001000.00000 44 A28 -0.01202 0.01202 0.000001000.00000 45 A29 -0.01921 0.01921 0.000001000.00000 46 A30 -0.01338 0.01338 0.000001000.00000 47 D1 0.03745 -0.03745 0.000001000.00000 48 D2 0.03442 -0.03442 0.000001000.00000 49 D3 0.17217 -0.17217 0.000001000.00000 50 D4 0.16915 -0.16915 0.000001000.00000 51 D5 -0.01294 0.01294 0.000001000.00000 52 D6 -0.01596 0.01596 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01216 0.01216 0.000001000.00000 55 D9 -0.01249 0.01249 0.000001000.00000 56 D10 0.01249 -0.01249 0.000001000.00000 57 D11 0.00033 -0.00033 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01216 -0.01216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00033 0.00033 0.000001000.00000 62 D16 0.06604 -0.06604 0.000001000.00000 63 D17 0.18043 -0.18043 0.000001000.00000 64 D18 -0.00018 0.00018 0.000001000.00000 65 D19 0.06391 -0.06391 0.000001000.00000 66 D20 0.17830 -0.17830 0.000001000.00000 67 D21 -0.00231 0.00231 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00025 -0.00025 0.000001000.00000 70 D24 0.00271 -0.00271 0.000001000.00000 71 D25 -0.00271 0.00271 0.000001000.00000 72 D26 -0.00246 0.00246 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00025 0.00025 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00246 -0.00246 0.000001000.00000 77 D31 -0.06604 0.06604 0.000001000.00000 78 D32 -0.06391 0.06391 0.000001000.00000 79 D33 0.00018 -0.00018 0.000001000.00000 80 D34 0.00231 -0.00231 0.000001000.00000 81 D35 -0.18043 0.18043 0.000001000.00000 82 D36 -0.17830 0.17830 0.000001000.00000 83 D37 -0.03745 0.03745 0.000001000.00000 84 D38 0.01294 -0.01294 0.000001000.00000 85 D39 -0.17217 0.17217 0.000001000.00000 86 D40 -0.03442 0.03442 0.000001000.00000 87 D41 0.01596 -0.01596 0.000001000.00000 88 D42 -0.16915 0.16915 0.000001000.00000 RFO step: Lambda0=7.414197826D-04 Lambda=-2.02885258D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06467596 RMS(Int)= 0.00370604 Iteration 2 RMS(Cart)= 0.00391837 RMS(Int)= 0.00122549 Iteration 3 RMS(Cart)= 0.00002987 RMS(Int)= 0.00122538 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00122538 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 -0.03975 0.00000 -0.04112 -0.04110 2.60188 R2 4.60877 0.03353 0.00000 0.04313 0.04254 4.65131 R3 2.03663 -0.00559 0.00000 -0.00829 -0.00829 2.02834 R4 2.03804 -0.00356 0.00000 -0.00470 -0.00470 2.03334 R5 2.62959 -0.03232 0.00000 -0.01659 -0.01661 2.61297 R6 2.01220 -0.00148 0.00000 0.03047 0.03047 2.04267 R7 4.78457 0.03335 0.00000 -0.11598 -0.11540 4.66917 R8 2.03608 -0.00414 0.00000 -0.00576 -0.00576 2.03032 R9 2.03777 -0.00207 0.00000 -0.00222 -0.00222 2.03555 R10 2.62959 -0.03232 0.00000 -0.01659 -0.01661 2.61297 R11 2.03777 -0.00207 0.00000 -0.00222 -0.00222 2.03555 R12 2.03608 -0.00414 0.00000 -0.00576 -0.00576 2.03032 R13 2.64298 -0.03975 0.00000 -0.04112 -0.04110 2.60188 R14 2.01220 -0.00148 0.00000 0.03047 0.03047 2.04267 R15 2.03804 -0.00356 0.00000 -0.00470 -0.00470 2.03334 R16 2.03663 -0.00559 0.00000 -0.00829 -0.00829 2.02834 A1 1.51316 0.01418 0.00000 0.02023 0.02445 1.53760 A2 2.12226 -0.00242 0.00000 -0.00758 -0.00766 2.11460 A3 2.08130 -0.00001 0.00000 0.00925 0.00885 2.09015 A4 1.65780 0.00867 0.00000 -0.01643 -0.01788 1.63992 A5 1.78891 -0.02010 0.00000 -0.01393 -0.01564 1.77327 A6 2.04572 0.00145 0.00000 0.00091 0.00102 2.04674 A7 2.25637 -0.00540 0.00000 -0.08071 -0.08132 2.17505 A8 2.05027 -0.00515 0.00000 0.01195 0.01218 2.06245 A9 1.96005 0.00885 0.00000 0.06131 0.06087 2.02092 A10 1.47934 0.01407 0.00000 0.05109 0.05498 1.53433 A11 2.10476 -0.00249 0.00000 -0.00159 -0.00139 2.10337 A12 2.08399 -0.00079 0.00000 0.00384 0.00349 2.08748 A13 1.86796 0.00296 0.00000 -0.04820 -0.05110 1.81685 A14 1.74680 -0.01974 0.00000 -0.01307 -0.01347 1.73332 A15 2.01298 0.00416 0.00000 0.00246 0.00208 2.01506 A16 1.47934 0.01407 0.00000 0.05109 0.05498 1.53433 A17 1.74680 -0.01974 0.00000 -0.01307 -0.01347 1.73332 A18 1.86796 0.00296 0.00000 -0.04820 -0.05110 1.81685 A19 2.08399 -0.00079 0.00000 0.00384 0.00349 2.08748 A20 2.10476 -0.00249 0.00000 -0.00159 -0.00139 2.10337 A21 2.01298 0.00416 0.00000 0.00246 0.00208 2.01506 A22 2.25637 -0.00540 0.00000 -0.08071 -0.08132 2.17505 A23 1.96005 0.00885 0.00000 0.06131 0.06087 2.02092 A24 2.05027 -0.00515 0.00000 0.01195 0.01218 2.06245 A25 1.51316 0.01418 0.00000 0.02023 0.02445 1.53760 A26 1.78891 -0.02010 0.00000 -0.01393 -0.01564 1.77327 A27 1.65780 0.00867 0.00000 -0.01643 -0.01788 1.63992 A28 2.08130 -0.00001 0.00000 0.00925 0.00885 2.09015 A29 2.12226 -0.00242 0.00000 -0.00758 -0.00766 2.11460 A30 2.04572 0.00145 0.00000 0.00091 0.00102 2.04674 D1 1.73694 -0.03134 0.00000 -0.09952 -0.09883 1.63810 D2 -1.19385 -0.02159 0.00000 -0.06092 -0.06183 -1.25568 D3 -2.90871 -0.01244 0.00000 -0.10629 -0.10486 -3.01357 D4 0.44370 -0.00269 0.00000 -0.06770 -0.06786 0.37583 D5 -0.05169 -0.01621 0.00000 -0.09548 -0.09542 -0.14711 D6 -2.98247 -0.00646 0.00000 -0.05688 -0.05842 -3.04090 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08119 -0.00196 0.00000 -0.01317 -0.01336 -2.09455 D9 2.11971 -0.00160 0.00000 -0.00602 -0.00602 2.11369 D10 -2.11971 0.00160 0.00000 0.00602 0.00602 -2.11369 D11 2.08228 -0.00037 0.00000 -0.00715 -0.00734 2.07495 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08119 0.00196 0.00000 0.01317 0.01336 2.09455 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08228 0.00037 0.00000 0.00715 0.00734 -2.07495 D16 -1.72111 0.03158 0.00000 0.08696 0.08472 -1.63639 D17 2.69981 0.02004 0.00000 0.11309 0.11169 2.81150 D18 0.00041 0.01674 0.00000 0.10034 0.10027 0.10067 D19 1.21845 0.02096 0.00000 0.04613 0.04424 1.26269 D20 -0.64382 0.00942 0.00000 0.07226 0.07122 -0.57261 D21 2.93996 0.00612 0.00000 0.05951 0.05979 2.99975 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07652 0.00147 0.00000 0.01178 0.01204 2.08857 D24 -2.10183 -0.00185 0.00000 -0.01018 -0.00963 -2.11146 D25 2.10183 0.00185 0.00000 0.01018 0.00963 2.11146 D26 -2.10483 0.00332 0.00000 0.02196 0.02167 -2.08316 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07652 -0.00147 0.00000 -0.01178 -0.01204 -2.08857 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10483 -0.00332 0.00000 -0.02196 -0.02167 2.08316 D31 1.72111 -0.03158 0.00000 -0.08696 -0.08472 1.63639 D32 -1.21845 -0.02096 0.00000 -0.04613 -0.04424 -1.26269 D33 -0.00041 -0.01674 0.00000 -0.10034 -0.10027 -0.10067 D34 -2.93996 -0.00612 0.00000 -0.05951 -0.05979 -2.99975 D35 -2.69981 -0.02004 0.00000 -0.11309 -0.11169 -2.81150 D36 0.64382 -0.00942 0.00000 -0.07226 -0.07122 0.57261 D37 -1.73694 0.03134 0.00000 0.09952 0.09883 -1.63810 D38 0.05169 0.01621 0.00000 0.09548 0.09542 0.14711 D39 2.90871 0.01244 0.00000 0.10629 0.10486 3.01357 D40 1.19385 0.02159 0.00000 0.06092 0.06183 1.25568 D41 2.98247 0.00646 0.00000 0.05688 0.05842 3.04090 D42 -0.44370 0.00269 0.00000 0.06770 0.06786 -0.37583 Item Value Threshold Converged? Maximum Force 0.039754 0.000450 NO RMS Force 0.014644 0.000300 NO Maximum Displacement 0.207954 0.001800 NO RMS Displacement 0.065903 0.001200 NO Predicted change in Energy=-3.155415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075846 1.831591 0.907333 2 6 0 -1.122275 1.646251 -0.068418 3 6 0 -0.909956 0.458554 -0.743862 4 6 0 0.820920 -0.081671 0.934581 5 6 0 0.537963 1.128074 1.541527 6 6 0 -0.351591 1.293433 2.579355 7 1 0 -2.272226 2.805270 1.314103 8 1 0 -0.345305 2.390766 -0.170586 9 1 0 0.877660 2.009067 1.015331 10 1 0 -0.778049 0.430278 3.059846 11 1 0 -0.444104 2.234695 3.086846 12 1 0 -2.805460 1.063054 1.093852 13 1 0 -0.380040 0.449674 -1.678443 14 1 0 -1.575782 -0.372427 -0.581281 15 1 0 0.399298 -0.988869 1.333969 16 1 0 1.717499 -0.204990 0.355555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376858 0.000000 3 C 2.443558 1.382726 0.000000 4 C 3.471681 2.787065 2.470819 0.000000 5 C 2.780133 2.369983 2.787065 1.382726 0.000000 6 C 2.461368 2.780133 3.471681 2.443558 1.376858 7 H 1.073349 2.139410 3.405595 4.248060 3.280529 8 H 2.114086 1.080936 2.093065 2.948631 2.303451 9 H 2.960804 2.303451 2.948631 2.093065 1.080936 10 H 2.877719 3.373888 3.806100 2.708421 2.126993 11 H 2.752336 3.280529 4.248060 3.405595 2.139410 12 H 1.075999 2.126993 2.708421 3.806100 3.373888 13 H 3.386989 2.138900 1.074399 2.924471 3.416309 14 H 2.706239 2.131609 1.077165 2.850712 3.350483 15 H 3.776686 3.350483 2.850712 1.077165 2.131609 16 H 4.340690 3.416309 2.924471 1.074399 2.138900 6 7 8 9 10 6 C 0.000000 7 H 2.752336 0.000000 8 H 2.960804 2.467618 0.000000 9 H 2.114086 3.262665 1.745777 0.000000 10 H 1.075999 3.304658 3.803482 3.068222 0.000000 11 H 1.073349 2.609636 3.262665 2.467618 1.835257 12 H 2.877719 1.835257 3.068222 3.803482 2.894120 13 H 4.340690 4.252592 2.458186 3.357073 4.755016 14 H 3.776686 3.765006 3.052537 3.773600 3.812941 15 H 2.706239 4.640359 3.773600 3.052537 2.525625 16 H 3.386989 5.089045 3.357073 2.458186 3.734236 11 12 13 14 15 11 H 0.000000 12 H 3.304658 0.000000 13 H 5.089045 3.734236 0.000000 14 H 4.640359 2.525625 1.819180 0.000000 15 H 3.765006 3.812941 3.428032 2.819419 0.000000 16 H 4.252592 4.755016 2.994229 3.428032 1.819180 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737876 -0.991531 -1.230684 2 6 0 -0.392739 -0.207082 -1.184992 3 6 0 -0.392739 1.174725 -1.235410 4 6 0 -0.392739 1.174725 1.235410 5 6 0 -0.392739 -0.207082 1.184992 6 6 0 0.737876 -0.991531 1.230684 7 1 0 0.669742 -2.060147 -1.304818 8 1 0 -1.320173 -0.666299 -0.872889 9 1 0 -1.320173 -0.666299 0.872889 10 1 0 1.691287 -0.542129 1.447060 11 1 0 0.669742 -2.060147 1.304818 12 1 0 1.691287 -0.542129 -1.447060 13 1 0 -1.286148 1.711067 -1.497114 14 1 0 0.530902 1.700836 -1.409710 15 1 0 0.530902 1.700836 1.409710 16 1 0 -1.286148 1.711067 1.497114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4304581 3.5541853 2.2902936 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.1312653588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.15D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.000000 0.000000 -0.022447 Ang= -2.57 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.547213327 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019689585 -0.005946627 -0.005545651 2 6 -0.039088142 0.005081728 -0.024994356 3 6 0.003681535 0.002197295 0.014265301 4 6 -0.012835648 0.007352477 -0.001751526 5 6 0.024620931 -0.014802525 0.036784775 6 6 0.003821126 -0.000993919 -0.020933407 7 1 0.002624438 -0.002054301 0.001763745 8 1 -0.020420928 0.005481345 -0.014551756 9 1 0.015150414 -0.005620835 0.019942022 10 1 0.000922076 0.002225223 0.000356500 11 1 -0.002259317 -0.000530031 -0.002972067 12 1 0.000359433 0.002400830 -0.000189099 13 1 0.008903416 -0.001919049 0.006768118 14 1 0.000005687 0.002325884 -0.001026824 15 1 0.001689866 0.001800235 0.000606336 16 1 -0.006864471 0.003002270 -0.008522112 ------------------------------------------------------------------- Cartesian Forces: Max 0.039088142 RMS 0.012363062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023327540 RMS 0.009409433 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 Eigenvalues --- -0.19947 0.00650 0.01096 0.01818 0.02012 Eigenvalues --- 0.02438 0.03399 0.04347 0.05548 0.05608 Eigenvalues --- 0.05727 0.05842 0.06406 0.07415 0.07478 Eigenvalues --- 0.07839 0.07996 0.08036 0.08213 0.08427 Eigenvalues --- 0.08435 0.10088 0.12454 0.15527 0.15537 Eigenvalues --- 0.16812 0.17791 0.32740 0.36024 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36076 0.36369 0.39375 0.40087 0.41548 Eigenvalues --- 0.42535 0.563651000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.56521 -0.53682 0.17750 0.17750 -0.17323 R5 D17 D35 D20 D36 1 -0.17323 0.15812 -0.15812 0.14762 -0.14762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06378 0.17750 -0.00515 -0.19947 2 R2 -0.56525 -0.53682 0.00000 0.00650 3 R3 0.00390 -0.00186 -0.03685 0.01096 4 R4 0.00329 -0.00201 0.00000 0.01818 5 R5 -0.06603 -0.17323 0.00000 0.02012 6 R6 0.00014 0.03125 -0.00063 0.02438 7 R7 0.56614 0.56521 0.00000 0.03399 8 R8 -0.00428 -0.00263 0.00000 0.04347 9 R9 -0.00350 0.00062 0.00000 0.05548 10 R10 -0.06603 -0.17323 0.01032 0.05608 11 R11 -0.00350 0.00062 -0.00178 0.05727 12 R12 -0.00428 -0.00263 0.00000 0.05842 13 R13 0.06378 0.17750 0.00558 0.06406 14 R14 0.00014 0.03125 0.00482 0.07415 15 R15 0.00329 -0.00201 0.00000 0.07478 16 R16 0.00390 -0.00186 0.00000 0.07839 17 A1 0.11695 0.11108 -0.00192 0.07996 18 A2 -0.01925 -0.01101 -0.00349 0.08036 19 A3 -0.01146 -0.02444 -0.00302 0.08213 20 A4 0.05007 0.01804 0.00000 0.08427 21 A5 -0.01177 0.01344 0.00328 0.08435 22 A6 -0.01171 -0.00340 0.00000 0.10088 23 A7 -0.03412 -0.06914 0.00000 0.12454 24 A8 -0.01283 0.02804 0.01852 0.15527 25 A9 0.04584 0.03783 0.00000 0.15537 26 A10 -0.10190 -0.10507 -0.02933 0.16812 27 A11 0.02980 0.02215 0.00000 0.17791 28 A12 0.01689 0.02705 0.01432 0.32740 29 A13 -0.04507 -0.02544 -0.00330 0.36024 30 A14 -0.01273 0.00442 0.00000 0.36030 31 A15 0.02025 0.00456 0.00000 0.36030 32 A16 -0.10190 -0.10507 -0.00044 0.36031 33 A17 -0.01273 0.00442 -0.00019 0.36057 34 A18 -0.04507 -0.02544 0.00000 0.36058 35 A19 0.01689 0.02705 0.00000 0.36058 36 A20 0.02980 0.02215 -0.00338 0.36076 37 A21 0.02025 0.00456 0.00000 0.36369 38 A22 -0.03412 -0.06914 0.00000 0.39375 39 A23 0.04584 0.03783 0.01150 0.40087 40 A24 -0.01283 0.02804 0.00000 0.41548 41 A25 0.11695 0.11108 -0.00833 0.42535 42 A26 -0.01177 0.01344 -0.06763 0.56365 43 A27 0.05007 0.01804 0.000001000.00000 44 A28 -0.01146 -0.02444 0.000001000.00000 45 A29 -0.01925 -0.01101 0.000001000.00000 46 A30 -0.01171 -0.00340 0.000001000.00000 47 D1 0.04019 0.04532 0.000001000.00000 48 D2 0.03911 0.05524 0.000001000.00000 49 D3 0.16923 0.13342 0.000001000.00000 50 D4 0.16816 0.14333 0.000001000.00000 51 D5 -0.01277 -0.03219 0.000001000.00000 52 D6 -0.01384 -0.02227 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01280 -0.00025 0.000001000.00000 55 D9 -0.01203 -0.00423 0.000001000.00000 56 D10 0.01203 0.00423 0.000001000.00000 57 D11 -0.00077 0.00397 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01280 0.00025 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00077 -0.00397 0.000001000.00000 62 D16 0.07448 0.06801 0.000001000.00000 63 D17 0.18467 0.15812 0.000001000.00000 64 D18 0.00273 0.01479 0.000001000.00000 65 D19 0.06835 0.05750 0.000001000.00000 66 D20 0.17854 0.14762 0.000001000.00000 67 D21 -0.00340 0.00428 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00063 0.01003 0.000001000.00000 70 D24 0.00160 0.00827 0.000001000.00000 71 D25 -0.00160 -0.00827 0.000001000.00000 72 D26 -0.00223 0.00176 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00063 -0.01003 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00223 -0.00176 0.000001000.00000 77 D31 -0.07448 -0.06801 0.000001000.00000 78 D32 -0.06835 -0.05750 0.000001000.00000 79 D33 -0.00273 -0.01479 0.000001000.00000 80 D34 0.00340 -0.00428 0.000001000.00000 81 D35 -0.18467 -0.15812 0.000001000.00000 82 D36 -0.17854 -0.14762 0.000001000.00000 83 D37 -0.04019 -0.04532 0.000001000.00000 84 D38 0.01277 0.03219 0.000001000.00000 85 D39 -0.16923 -0.13342 0.000001000.00000 86 D40 -0.03911 -0.05524 0.000001000.00000 87 D41 0.01384 0.02227 0.000001000.00000 88 D42 -0.16816 -0.14333 0.000001000.00000 RFO step: Lambda0=1.327095466D-04 Lambda=-4.19969788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.07952308 RMS(Int)= 0.00549777 Iteration 2 RMS(Cart)= 0.00637495 RMS(Int)= 0.00162762 Iteration 3 RMS(Cart)= 0.00006664 RMS(Int)= 0.00162708 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00162708 ClnCor: largest displacement from symmetrization is 2.31D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60188 -0.02001 0.00000 -0.00548 -0.00549 2.59640 R2 4.65131 0.02232 0.00000 -0.08285 -0.08320 4.56811 R3 2.02834 -0.00168 0.00000 -0.00108 -0.00108 2.02726 R4 2.03334 -0.00199 0.00000 -0.00482 -0.00482 2.02852 R5 2.61297 -0.01052 0.00000 -0.00380 -0.00378 2.60919 R6 2.04267 -0.00953 0.00000 -0.00324 -0.00324 2.03943 R7 4.66917 0.01229 0.00000 -0.17104 -0.17069 4.49848 R8 2.03032 -0.00148 0.00000 -0.00167 -0.00167 2.02865 R9 2.03555 -0.00195 0.00000 -0.00593 -0.00593 2.02962 R10 2.61297 -0.01052 0.00000 -0.00380 -0.00378 2.60919 R11 2.03555 -0.00195 0.00000 -0.00593 -0.00593 2.02962 R12 2.03032 -0.00148 0.00000 -0.00167 -0.00167 2.02865 R13 2.60188 -0.02001 0.00000 -0.00548 -0.00549 2.59640 R14 2.04267 -0.00953 0.00000 -0.00324 -0.00324 2.03943 R15 2.03334 -0.00199 0.00000 -0.00482 -0.00482 2.02852 R16 2.02834 -0.00168 0.00000 -0.00108 -0.00108 2.02726 A1 1.53760 0.01103 0.00000 0.06443 0.06939 1.60699 A2 2.11460 -0.00056 0.00000 0.00767 0.00668 2.12127 A3 2.09015 -0.00036 0.00000 -0.00387 -0.00342 2.08672 A4 1.63992 0.00615 0.00000 0.00181 -0.00086 1.63906 A5 1.77327 -0.01569 0.00000 -0.05159 -0.05322 1.72005 A6 2.04674 0.00042 0.00000 -0.00782 -0.00785 2.03889 A7 2.17505 0.00222 0.00000 -0.06070 -0.06152 2.11353 A8 2.06245 -0.00491 0.00000 0.00760 0.00644 2.06889 A9 2.02092 0.00106 0.00000 0.03370 0.03176 2.05268 A10 1.53433 0.01301 0.00000 0.08106 0.08584 1.62017 A11 2.10337 -0.00109 0.00000 0.01418 0.01536 2.11873 A12 2.08748 -0.00153 0.00000 -0.01058 -0.01024 2.07724 A13 1.81685 0.00050 0.00000 -0.07097 -0.07485 1.74200 A14 1.73332 -0.01485 0.00000 -0.04056 -0.04120 1.69212 A15 2.01506 0.00292 0.00000 0.00833 0.00599 2.02105 A16 1.53433 0.01301 0.00000 0.08106 0.08584 1.62017 A17 1.73332 -0.01485 0.00000 -0.04056 -0.04120 1.69212 A18 1.81685 0.00050 0.00000 -0.07097 -0.07485 1.74200 A19 2.08748 -0.00153 0.00000 -0.01058 -0.01024 2.07724 A20 2.10337 -0.00109 0.00000 0.01418 0.01536 2.11873 A21 2.01506 0.00292 0.00000 0.00833 0.00599 2.02105 A22 2.17505 0.00222 0.00000 -0.06070 -0.06152 2.11353 A23 2.02092 0.00106 0.00000 0.03370 0.03176 2.05268 A24 2.06245 -0.00491 0.00000 0.00760 0.00644 2.06889 A25 1.53760 0.01103 0.00000 0.06443 0.06939 1.60699 A26 1.77327 -0.01569 0.00000 -0.05159 -0.05322 1.72005 A27 1.63992 0.00615 0.00000 0.00181 -0.00086 1.63906 A28 2.09015 -0.00036 0.00000 -0.00387 -0.00342 2.08672 A29 2.11460 -0.00056 0.00000 0.00767 0.00668 2.12127 A30 2.04674 0.00042 0.00000 -0.00782 -0.00785 2.03889 D1 1.63810 -0.02333 0.00000 -0.14829 -0.14691 1.49120 D2 -1.25568 -0.01539 0.00000 -0.05810 -0.05876 -1.31444 D3 -3.01357 -0.00948 0.00000 -0.10725 -0.10513 -3.11870 D4 0.37583 -0.00155 0.00000 -0.01706 -0.01698 0.35886 D5 -0.14711 -0.01154 0.00000 -0.12556 -0.12528 -0.27239 D6 -3.04090 -0.00361 0.00000 -0.03537 -0.03713 -3.07803 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09455 -0.00078 0.00000 -0.00594 -0.00524 -2.09979 D9 2.11369 0.00013 0.00000 0.01161 0.01233 2.12602 D10 -2.11369 -0.00013 0.00000 -0.01161 -0.01233 -2.12602 D11 2.07495 -0.00090 0.00000 -0.01755 -0.01757 2.05738 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09455 0.00078 0.00000 0.00594 0.00524 2.09979 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07495 0.00090 0.00000 0.01755 0.01757 -2.05738 D16 -1.63639 0.02229 0.00000 0.13972 0.13777 -1.49862 D17 2.81150 0.01402 0.00000 0.17213 0.17020 2.98171 D18 0.10067 0.01251 0.00000 0.13860 0.13826 0.23893 D19 1.26269 0.01375 0.00000 0.04851 0.04733 1.31002 D20 -0.57261 0.00549 0.00000 0.08092 0.07977 -0.49284 D21 2.99975 0.00398 0.00000 0.04739 0.04782 3.04757 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08857 -0.00013 0.00000 0.00079 0.00039 2.08896 D24 -2.11146 -0.00246 0.00000 -0.02899 -0.02721 -2.13867 D25 2.11146 0.00246 0.00000 0.02899 0.02721 2.13867 D26 -2.08316 0.00232 0.00000 0.02979 0.02760 -2.05556 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08857 0.00013 0.00000 -0.00079 -0.00039 -2.08896 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08316 -0.00232 0.00000 -0.02979 -0.02760 2.05556 D31 1.63639 -0.02229 0.00000 -0.13972 -0.13777 1.49862 D32 -1.26269 -0.01375 0.00000 -0.04851 -0.04733 -1.31002 D33 -0.10067 -0.01251 0.00000 -0.13860 -0.13826 -0.23893 D34 -2.99975 -0.00398 0.00000 -0.04739 -0.04782 -3.04757 D35 -2.81150 -0.01402 0.00000 -0.17213 -0.17020 -2.98171 D36 0.57261 -0.00549 0.00000 -0.08092 -0.07977 0.49284 D37 -1.63810 0.02333 0.00000 0.14829 0.14691 -1.49120 D38 0.14711 0.01154 0.00000 0.12556 0.12528 0.27239 D39 3.01357 0.00948 0.00000 0.10725 0.10513 3.11870 D40 1.25568 0.01539 0.00000 0.05810 0.05876 1.31444 D41 3.04090 0.00361 0.00000 0.03537 0.03713 3.07803 D42 -0.37583 0.00155 0.00000 0.01706 0.01698 -0.35886 Item Value Threshold Converged? Maximum Force 0.023328 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 0.260119 0.001800 NO RMS Displacement 0.080606 0.001200 NO Predicted change in Energy=-2.764184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.049135 1.814926 0.906830 2 6 0 -1.154686 1.690837 -0.128694 3 6 0 -0.889022 0.461352 -0.698066 4 6 0 0.778579 -0.059124 0.919018 5 6 0 0.608388 1.140564 1.580971 6 6 0 -0.355722 1.286395 2.548944 7 1 0 -2.276428 2.769366 1.340695 8 1 0 -0.437314 2.481252 -0.287881 9 1 0 1.015309 2.027874 1.120737 10 1 0 -0.813841 0.414449 2.975706 11 1 0 -0.480489 2.208835 3.082229 12 1 0 -2.730892 1.012780 1.116728 13 1 0 -0.306629 0.374888 -1.595720 14 1 0 -1.541178 -0.364380 -0.482664 15 1 0 0.308546 -0.941698 1.311026 16 1 0 1.617218 -0.225565 0.269848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373953 0.000000 3 C 2.398691 1.380723 0.000000 4 C 3.392371 2.810262 2.380493 0.000000 5 C 2.823413 2.516780 2.810262 1.380723 0.000000 6 C 2.417340 2.823413 3.392371 2.398691 1.373953 7 H 1.072779 2.140241 3.377628 4.184642 3.321579 8 H 2.114070 1.079222 2.110045 3.064068 2.526568 9 H 3.079272 2.526568 3.064068 2.110045 1.079222 10 H 2.787031 3.373817 3.674841 2.643868 2.120204 11 H 2.710752 3.321579 4.184642 3.377628 2.140241 12 H 1.073447 2.120204 2.643868 3.674841 3.373817 13 H 3.372358 2.145481 1.073518 2.773076 3.393358 14 H 2.634026 2.120988 1.074030 2.727484 3.338275 15 H 3.649796 3.338275 2.727484 1.074030 2.120988 16 H 4.243995 3.393358 2.773076 1.073518 2.145481 6 7 8 9 10 6 C 0.000000 7 H 2.710752 0.000000 8 H 3.079272 2.473380 0.000000 9 H 2.114070 3.381378 2.073613 0.000000 10 H 1.073447 3.218393 3.881295 3.064285 0.000000 11 H 1.072779 2.563695 3.381378 2.473380 1.828194 12 H 2.787031 1.828194 3.064285 3.881295 2.736583 13 H 4.243995 4.270382 2.482800 3.443693 4.599649 14 H 3.649796 3.699405 3.058444 3.850896 3.618828 15 H 2.634026 4.522716 3.850896 3.058444 2.422818 16 H 3.372358 5.027604 3.443693 2.482800 3.693418 11 12 13 14 15 11 H 0.000000 12 H 3.218393 0.000000 13 H 5.027604 3.693418 0.000000 14 H 4.522716 2.422818 1.819209 0.000000 15 H 3.699405 3.618828 3.249771 2.640473 0.000000 16 H 4.270382 4.599649 2.746283 3.249771 1.819209 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411901 -1.142977 -1.208670 2 6 0 -0.411901 0.230076 -1.258390 3 6 0 0.766668 0.946126 -1.190247 4 6 0 0.766668 0.946126 1.190247 5 6 0 -0.411901 0.230076 1.258390 6 6 0 -0.411901 -1.142977 1.208670 7 1 0 -1.321405 -1.707161 -1.281848 8 1 0 -1.329006 0.754040 -1.036806 9 1 0 -1.329006 0.754040 1.036806 10 1 0 0.504522 -1.678682 1.368291 11 1 0 -1.321405 -1.707161 1.281848 12 1 0 0.504522 -1.678682 -1.368291 13 1 0 0.789845 2.003695 -1.373142 14 1 0 1.698855 0.428759 -1.320236 15 1 0 1.698855 0.428759 1.320236 16 1 0 0.789845 2.003695 1.373142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5050013 3.5467656 2.3293874 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.7345692725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.878910 0.000000 0.000000 0.476987 Ang= 56.98 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.574172448 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015534241 0.003236587 -0.001400667 2 6 -0.024775644 -0.004010706 -0.005044123 3 6 0.014138342 -0.000189903 0.008902183 4 6 -0.008268906 0.006803628 -0.012826281 5 6 0.003113216 -0.012715104 0.021999898 6 6 0.002612274 0.007269665 -0.013931188 7 1 0.000912049 -0.000841054 0.000101092 8 1 -0.012362767 0.002325966 -0.009312041 9 1 0.009346213 -0.004449629 0.011739308 10 1 -0.000655679 0.000752254 0.000750140 11 1 -0.000336960 -0.000451226 -0.001110081 12 1 -0.000495650 0.000702307 0.000905321 13 1 0.003816559 -0.000006690 0.003563656 14 1 -0.000748824 0.000026221 -0.001576498 15 1 0.001494587 -0.000673970 0.000598953 16 1 -0.003323050 0.002221655 -0.003359673 ------------------------------------------------------------------- Cartesian Forces: Max 0.024775644 RMS 0.007817374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013733566 RMS 0.005395051 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 --- -0.19852 0.00622 0.01514 0.01746 0.02073 Eigenvalues --- 0.02752 0.03749 0.04587 0.05606 0.05755 Eigenvalues --- 0.06067 0.06081 0.06618 0.07461 0.07574 Eigenvalues --- 0.07792 0.07900 0.07981 0.08035 0.08450 Eigenvalues --- 0.08683 0.09553 0.13316 0.15057 0.15079 Eigenvalues --- 0.16995 0.17816 0.32625 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36073 0.36369 0.39398 0.40107 0.41409 Eigenvalues --- 0.42539 0.557001000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.58656 -0.52692 0.17583 0.17583 -0.17352 R5 D3 D39 D4 D42 1 -0.17352 0.14571 -0.14571 0.14475 -0.14475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06424 0.17583 -0.00987 -0.19852 2 R2 -0.56596 -0.52692 0.00000 0.00622 3 R3 0.00396 -0.00199 -0.02714 0.01514 4 R4 0.00327 -0.00179 0.00000 0.01746 5 R5 -0.06586 -0.17352 0.00000 0.02073 6 R6 0.00005 0.03114 0.00805 0.02752 7 R7 0.56208 0.58656 0.00000 0.03749 8 R8 -0.00424 -0.00267 0.00000 0.04587 9 R9 -0.00354 0.00096 0.00309 0.05606 10 R10 -0.06586 -0.17352 0.00000 0.05755 11 R11 -0.00354 0.00096 0.00000 0.06067 12 R12 -0.00424 -0.00267 -0.00521 0.06081 13 R13 0.06424 0.17583 0.00349 0.06618 14 R14 0.00005 0.03114 0.00024 0.07461 15 R15 0.00327 -0.00179 0.00000 0.07574 16 R16 0.00396 -0.00199 0.00000 0.07792 17 A1 0.11791 0.10562 0.00057 0.07900 18 A2 -0.02435 -0.01545 0.00000 0.07981 19 A3 -0.01064 -0.02337 0.00092 0.08035 20 A4 0.04830 0.01722 -0.00291 0.08450 21 A5 -0.00940 0.01836 -0.00035 0.08683 22 A6 -0.01095 -0.00235 0.00000 0.09553 23 A7 -0.03334 -0.06286 0.00000 0.13316 24 A8 -0.01349 0.02553 0.00675 0.15057 25 A9 0.04543 0.03547 0.00000 0.15079 26 A10 -0.09689 -0.10275 -0.01002 0.16995 27 A11 0.02836 0.01794 0.00000 0.17816 28 A12 0.01597 0.02620 0.01227 0.32625 29 A13 -0.04540 -0.02055 0.00000 0.36030 30 A14 -0.01536 0.00310 0.00000 0.36030 31 A15 0.01716 0.00341 0.00014 0.36030 32 A16 -0.09689 -0.10275 -0.00004 0.36032 33 A17 -0.01536 0.00310 -0.00028 0.36057 34 A18 -0.04540 -0.02055 0.00000 0.36058 35 A19 0.01597 0.02620 0.00000 0.36058 36 A20 0.02836 0.01794 -0.00195 0.36073 37 A21 0.01716 0.00341 0.00000 0.36369 38 A22 -0.03334 -0.06286 0.00000 0.39398 39 A23 0.04543 0.03547 0.00920 0.40107 40 A24 -0.01349 0.02553 0.00000 0.41409 41 A25 0.11791 0.10562 0.00045 0.42539 42 A26 -0.00940 0.01836 0.03491 0.55700 43 A27 0.04830 0.01722 0.000001000.00000 44 A28 -0.01064 -0.02337 0.000001000.00000 45 A29 -0.02435 -0.01545 0.000001000.00000 46 A30 -0.01095 -0.00235 0.000001000.00000 47 D1 0.04457 0.06141 0.000001000.00000 48 D2 0.04050 0.06045 0.000001000.00000 49 D3 0.17222 0.14571 0.000001000.00000 50 D4 0.16815 0.14475 0.000001000.00000 51 D5 -0.01193 -0.01820 0.000001000.00000 52 D6 -0.01600 -0.01916 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01096 0.00082 0.000001000.00000 55 D9 -0.00825 -0.00321 0.000001000.00000 56 D10 0.00825 0.00321 0.000001000.00000 57 D11 -0.00271 0.00403 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01096 -0.00082 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00271 -0.00403 0.000001000.00000 62 D16 0.07610 0.05537 0.000001000.00000 63 D17 0.18637 0.14191 0.000001000.00000 64 D18 0.00538 0.00405 0.000001000.00000 65 D19 0.06937 0.05470 0.000001000.00000 66 D20 0.17964 0.14124 0.000001000.00000 67 D21 -0.00135 0.00339 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00206 0.00968 0.000001000.00000 70 D24 0.00141 0.00932 0.000001000.00000 71 D25 -0.00141 -0.00932 0.000001000.00000 72 D26 -0.00347 0.00035 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00206 -0.00968 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00347 -0.00035 0.000001000.00000 77 D31 -0.07610 -0.05537 0.000001000.00000 78 D32 -0.06937 -0.05470 0.000001000.00000 79 D33 -0.00538 -0.00405 0.000001000.00000 80 D34 0.00135 -0.00339 0.000001000.00000 81 D35 -0.18637 -0.14191 0.000001000.00000 82 D36 -0.17964 -0.14124 0.000001000.00000 83 D37 -0.04457 -0.06141 0.000001000.00000 84 D38 0.01193 0.01820 0.000001000.00000 85 D39 -0.17222 -0.14571 0.000001000.00000 86 D40 -0.04050 -0.06045 0.000001000.00000 87 D41 0.01600 0.01916 0.000001000.00000 88 D42 -0.16815 -0.14475 0.000001000.00000 RFO step: Lambda0=4.892093926D-04 Lambda=-2.41646208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06182172 RMS(Int)= 0.00206365 Iteration 2 RMS(Cart)= 0.00316719 RMS(Int)= 0.00045284 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00045282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045282 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59640 -0.01012 0.00000 0.00671 0.00670 2.60310 R2 4.56811 0.00770 0.00000 -0.17870 -0.17877 4.38934 R3 2.02726 -0.00090 0.00000 -0.00109 -0.00109 2.02617 R4 2.02852 -0.00003 0.00000 0.00015 0.00015 2.02868 R5 2.60919 -0.00113 0.00000 -0.00132 -0.00132 2.60787 R6 2.03943 -0.00514 0.00000 -0.00267 -0.00267 2.03676 R7 4.49848 -0.00202 0.00000 -0.17774 -0.17767 4.32081 R8 2.02865 -0.00091 0.00000 -0.00183 -0.00183 2.02683 R9 2.02962 0.00012 0.00000 0.00016 0.00016 2.02978 R10 2.60919 -0.00113 0.00000 -0.00132 -0.00132 2.60787 R11 2.02962 0.00012 0.00000 0.00016 0.00016 2.02978 R12 2.02865 -0.00091 0.00000 -0.00183 -0.00183 2.02683 R13 2.59640 -0.01012 0.00000 0.00671 0.00670 2.60310 R14 2.03943 -0.00514 0.00000 -0.00267 -0.00267 2.03676 R15 2.02852 -0.00003 0.00000 0.00015 0.00015 2.02868 R16 2.02726 -0.00090 0.00000 -0.00109 -0.00109 2.02617 A1 1.60699 0.00622 0.00000 0.05853 0.05813 1.66512 A2 2.12127 -0.00076 0.00000 0.00026 -0.00123 2.12005 A3 2.08672 0.00037 0.00000 -0.00227 -0.00148 2.08525 A4 1.63906 0.00459 0.00000 0.02289 0.02287 1.66193 A5 1.72005 -0.00981 0.00000 -0.05168 -0.05163 1.66842 A6 2.03889 0.00000 0.00000 -0.00708 -0.00697 2.03193 A7 2.11353 0.00783 0.00000 -0.00230 -0.00253 2.11100 A8 2.06889 -0.00552 0.00000 -0.00875 -0.00885 2.06004 A9 2.05268 -0.00319 0.00000 0.00124 0.00102 2.05370 A10 1.62017 0.00794 0.00000 0.05821 0.05798 1.67815 A11 2.11873 -0.00120 0.00000 0.00116 0.00164 2.12037 A12 2.07724 -0.00013 0.00000 0.00002 0.00056 2.07780 A13 1.74200 0.00097 0.00000 -0.03351 -0.03368 1.70832 A14 1.69212 -0.00864 0.00000 -0.03452 -0.03460 1.65753 A15 2.02105 0.00106 0.00000 0.00178 0.00079 2.02184 A16 1.62017 0.00794 0.00000 0.05821 0.05798 1.67815 A17 1.69212 -0.00864 0.00000 -0.03452 -0.03460 1.65753 A18 1.74200 0.00097 0.00000 -0.03351 -0.03368 1.70832 A19 2.07724 -0.00013 0.00000 0.00002 0.00056 2.07780 A20 2.11873 -0.00120 0.00000 0.00116 0.00164 2.12037 A21 2.02105 0.00106 0.00000 0.00178 0.00079 2.02184 A22 2.11353 0.00783 0.00000 -0.00230 -0.00253 2.11100 A23 2.05268 -0.00319 0.00000 0.00124 0.00102 2.05370 A24 2.06889 -0.00552 0.00000 -0.00875 -0.00885 2.06004 A25 1.60699 0.00622 0.00000 0.05853 0.05813 1.66512 A26 1.72005 -0.00981 0.00000 -0.05168 -0.05163 1.66842 A27 1.63906 0.00459 0.00000 0.02289 0.02287 1.66193 A28 2.08672 0.00037 0.00000 -0.00227 -0.00148 2.08525 A29 2.12127 -0.00076 0.00000 0.00026 -0.00123 2.12005 A30 2.03889 0.00000 0.00000 -0.00708 -0.00697 2.03193 D1 1.49120 -0.01373 0.00000 -0.10354 -0.10366 1.38754 D2 -1.31444 -0.01007 0.00000 -0.07054 -0.07068 -1.38512 D3 -3.11870 -0.00454 0.00000 -0.04023 -0.04031 3.12418 D4 0.35886 -0.00088 0.00000 -0.00723 -0.00733 0.35152 D5 -0.27239 -0.00606 0.00000 -0.07754 -0.07757 -0.34996 D6 -3.07803 -0.00239 0.00000 -0.04454 -0.04460 -3.12262 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09979 -0.00032 0.00000 -0.00241 -0.00142 -2.10120 D9 2.12602 0.00027 0.00000 0.00823 0.00953 2.13555 D10 -2.12602 -0.00027 0.00000 -0.00823 -0.00953 -2.13555 D11 2.05738 -0.00059 0.00000 -0.01064 -0.01095 2.04643 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09979 0.00032 0.00000 0.00241 0.00142 2.10120 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05738 0.00059 0.00000 0.01064 0.01095 -2.04643 D16 -1.49862 0.01284 0.00000 0.10376 0.10382 -1.39480 D17 2.98171 0.00685 0.00000 0.10615 0.10616 3.08787 D18 0.23893 0.00739 0.00000 0.09721 0.09726 0.33620 D19 1.31002 0.00875 0.00000 0.06920 0.06913 1.37915 D20 -0.49284 0.00276 0.00000 0.07159 0.07148 -0.42136 D21 3.04757 0.00330 0.00000 0.06265 0.06258 3.11015 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08896 0.00011 0.00000 0.00547 0.00495 2.09391 D24 -2.13867 -0.00081 0.00000 -0.00931 -0.00884 -2.14750 D25 2.13867 0.00081 0.00000 0.00931 0.00884 2.14750 D26 -2.05556 0.00092 0.00000 0.01477 0.01379 -2.04177 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08896 -0.00011 0.00000 -0.00547 -0.00495 -2.09391 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05556 -0.00092 0.00000 -0.01477 -0.01379 2.04177 D31 1.49862 -0.01284 0.00000 -0.10376 -0.10382 1.39480 D32 -1.31002 -0.00875 0.00000 -0.06920 -0.06913 -1.37915 D33 -0.23893 -0.00739 0.00000 -0.09721 -0.09726 -0.33620 D34 -3.04757 -0.00330 0.00000 -0.06265 -0.06258 -3.11015 D35 -2.98171 -0.00685 0.00000 -0.10615 -0.10616 -3.08787 D36 0.49284 -0.00276 0.00000 -0.07159 -0.07148 0.42136 D37 -1.49120 0.01373 0.00000 0.10354 0.10366 -1.38754 D38 0.27239 0.00606 0.00000 0.07754 0.07757 0.34996 D39 3.11870 0.00454 0.00000 0.04023 0.04031 -3.12418 D40 1.31444 0.01007 0.00000 0.07054 0.07068 1.38512 D41 3.07803 0.00239 0.00000 0.04454 0.04460 3.12262 D42 -0.35886 0.00088 0.00000 0.00723 0.00733 -0.35152 Item Value Threshold Converged? Maximum Force 0.013734 0.000450 NO RMS Force 0.005395 0.000300 NO Maximum Displacement 0.173989 0.001800 NO RMS Displacement 0.061746 0.001200 NO Predicted change in Energy=-1.330243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015303 1.807904 0.939313 2 6 0 -1.180430 1.691351 -0.150140 3 6 0 -0.855443 0.453339 -0.666069 4 6 0 0.746294 -0.046580 0.887146 5 6 0 0.628480 1.126771 1.603973 6 6 0 -0.388162 1.300056 2.517163 7 1 0 -2.260703 2.764583 1.356645 8 1 0 -0.523391 2.515541 -0.375259 9 1 0 1.107380 2.006561 1.206110 10 1 0 -0.893013 0.440263 2.915088 11 1 0 -0.496843 2.214065 3.067072 12 1 0 -2.666758 0.993867 1.195076 13 1 0 -0.245880 0.354323 -1.542992 14 1 0 -1.478737 -0.389400 -0.431512 15 1 0 0.253355 -0.930004 1.248109 16 1 0 1.561860 -0.209891 0.209987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377499 0.000000 3 C 2.399453 1.380027 0.000000 4 C 3.326898 2.794392 2.286472 0.000000 5 C 2.809858 2.582211 2.794392 1.380027 0.000000 6 C 2.322737 2.809858 3.326898 2.399453 1.377499 7 H 1.072204 2.142246 3.377570 4.143078 3.330311 8 H 2.110605 1.077808 2.108912 3.125737 2.678217 9 H 3.140350 2.678217 3.125737 2.108912 1.077808 10 H 2.652106 3.323169 3.581378 2.652714 2.122559 11 H 2.645382 3.330311 4.143078 3.377570 2.142246 12 H 1.073529 2.122559 2.652714 3.581378 3.323169 13 H 3.377216 2.145009 1.072550 2.655316 3.356273 14 H 2.644846 2.120774 1.074115 2.609051 3.298839 15 H 3.569076 3.298839 2.609051 1.074115 2.120774 16 H 4.171272 3.356273 2.655316 1.072550 2.145009 6 7 8 9 10 6 C 0.000000 7 H 2.645382 0.000000 8 H 3.140350 2.465718 0.000000 9 H 2.110605 3.455610 2.327919 0.000000 10 H 1.073529 3.114768 3.907658 3.061939 0.000000 11 H 1.072204 2.517902 3.455610 2.465718 1.823848 12 H 2.652106 1.823848 3.061939 3.907658 2.532013 13 H 4.171272 4.275132 2.472140 3.481202 4.505624 14 H 3.569076 3.708987 3.058519 3.887215 3.497306 15 H 2.644846 4.470149 3.887215 3.058519 2.443483 16 H 3.377216 4.977379 3.481202 2.472140 3.710348 11 12 13 14 15 11 H 0.000000 12 H 3.114768 0.000000 13 H 4.977379 3.710348 0.000000 14 H 4.470149 2.443483 1.818914 0.000000 15 H 3.708987 3.497306 3.112712 2.472554 0.000000 16 H 4.275132 4.505624 2.580542 3.112712 1.818914 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199905 -1.199383 -1.161369 2 6 0 -0.465211 -0.000095 -1.291106 3 6 0 0.199905 1.200001 -1.143236 4 6 0 0.199905 1.200001 1.143236 5 6 0 -0.465211 -0.000095 1.291106 6 6 0 0.199905 -1.199383 1.161369 7 1 0 -0.311702 -2.136591 -1.258951 8 1 0 -1.535491 0.001886 -1.163959 9 1 0 -1.535491 0.001886 1.163959 10 1 0 1.268013 -1.225069 1.266007 11 1 0 -0.311702 -2.136591 1.258951 12 1 0 1.268013 -1.225069 -1.266007 13 1 0 -0.298234 2.138405 -1.290271 14 1 0 1.269827 1.218232 -1.236277 15 1 0 1.269827 1.218232 1.236277 16 1 0 -0.298234 2.138405 1.290271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025418 3.6605448 2.3742607 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.8872292875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967201 0.000000 0.000000 -0.254011 Ang= -29.43 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.587541976 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013788060 0.001851112 -0.001428606 2 6 -0.019214234 -0.004307936 -0.001398260 3 6 0.011955495 0.000227563 0.008496252 4 6 -0.007795113 0.006391930 -0.010656050 5 6 -0.000344757 -0.010197292 0.016899604 6 6 0.002182110 0.005473448 -0.012682977 7 1 -0.000022257 0.000086340 -0.000895918 8 1 -0.008322963 0.001401432 -0.006517454 9 1 0.006478093 -0.003218129 0.007835233 10 1 -0.000175106 0.000392439 0.001009263 11 1 0.000878722 -0.000194864 -0.000022232 12 1 -0.000843589 0.000601080 0.000361030 13 1 0.001011494 0.000928972 0.000867392 14 1 -0.000828470 -0.000015634 -0.001885882 15 1 0.001774745 -0.000828124 0.000638474 16 1 -0.000522229 0.001407663 -0.000619870 ------------------------------------------------------------------- Cartesian Forces: Max 0.019214234 RMS 0.006201676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009820811 RMS 0.003848032 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 --- -0.19757 0.00617 0.01665 0.01725 0.02088 Eigenvalues --- 0.02723 0.03908 0.04853 0.05481 0.05828 Eigenvalues --- 0.06164 0.06270 0.06668 0.07298 0.07342 Eigenvalues --- 0.07897 0.07922 0.07955 0.07965 0.08741 Eigenvalues --- 0.08953 0.09074 0.14053 0.14855 0.14934 Eigenvalues --- 0.16961 0.18193 0.32443 0.36030 0.36030 Eigenvalues --- 0.36030 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36074 0.36369 0.39303 0.40062 0.41380 Eigenvalues --- 0.42496 0.552341000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.60506 -0.51764 0.17422 0.17422 -0.17345 R5 D3 D39 D4 D42 1 -0.17345 0.14869 -0.14869 0.14433 -0.14433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06519 0.17422 -0.00738 -0.19757 2 R2 -0.56761 -0.51764 0.00000 0.00617 3 R3 0.00413 -0.00199 0.00000 0.01665 4 R4 0.00344 -0.00180 -0.02133 0.01725 5 R5 -0.06497 -0.17345 0.00000 0.02088 6 R6 0.00000 0.03140 0.00341 0.02723 7 R7 0.56404 0.60506 0.00000 0.03908 8 R8 -0.00408 -0.00261 0.00000 0.04853 9 R9 -0.00339 0.00096 0.00138 0.05481 10 R10 -0.06497 -0.17345 0.00000 0.05828 11 R11 -0.00339 0.00096 0.00000 0.06164 12 R12 -0.00408 -0.00261 -0.00287 0.06270 13 R13 0.06519 0.17422 0.00224 0.06668 14 R14 0.00000 0.03140 -0.00062 0.07298 15 R15 0.00344 -0.00180 0.00000 0.07342 16 R16 0.00413 -0.00199 0.00000 0.07897 17 A1 0.11542 0.10263 0.00011 0.07922 18 A2 -0.03136 -0.02049 0.00000 0.07955 19 A3 -0.01028 -0.02298 -0.00028 0.07965 20 A4 0.05106 0.01706 -0.00145 0.08741 21 A5 -0.00629 0.02053 -0.00066 0.08953 22 A6 -0.01102 -0.00245 0.00000 0.09074 23 A7 -0.02975 -0.06077 0.00000 0.14053 24 A8 -0.01338 0.02523 0.00417 0.14855 25 A9 0.04311 0.03441 0.00000 0.14934 26 A10 -0.09781 -0.10043 -0.00766 0.16961 27 A11 0.02868 0.01691 0.00000 0.18193 28 A12 0.01544 0.02535 0.00890 0.32443 29 A13 -0.04574 -0.02142 0.00000 0.36030 30 A14 -0.01163 0.00446 0.00000 0.36030 31 A15 0.01522 0.00319 0.00020 0.36030 32 A16 -0.09781 -0.10043 0.00014 0.36032 33 A17 -0.01163 0.00446 0.00006 0.36057 34 A18 -0.04574 -0.02142 0.00000 0.36058 35 A19 0.01544 0.02535 0.00000 0.36058 36 A20 0.02868 0.01691 -0.00061 0.36074 37 A21 0.01522 0.00319 0.00000 0.36369 38 A22 -0.02975 -0.06077 0.00000 0.39303 39 A23 0.04311 0.03441 0.00684 0.40062 40 A24 -0.01338 0.02523 0.00000 0.41380 41 A25 0.11542 0.10263 -0.00185 0.42496 42 A26 -0.00629 0.02053 0.02362 0.55234 43 A27 0.05106 0.01706 0.000001000.00000 44 A28 -0.01028 -0.02298 0.000001000.00000 45 A29 -0.03136 -0.02049 0.000001000.00000 46 A30 -0.01102 -0.00245 0.000001000.00000 47 D1 0.04959 0.06715 0.000001000.00000 48 D2 0.04049 0.06279 0.000001000.00000 49 D3 0.17755 0.14869 0.000001000.00000 50 D4 0.16844 0.14433 0.000001000.00000 51 D5 -0.00911 -0.01282 0.000001000.00000 52 D6 -0.01822 -0.01718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00799 0.00263 0.000001000.00000 55 D9 -0.00385 -0.00071 0.000001000.00000 56 D10 0.00385 0.00071 0.000001000.00000 57 D11 -0.00414 0.00334 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00799 -0.00263 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00414 -0.00334 0.000001000.00000 62 D16 0.06899 0.04547 0.000001000.00000 63 D17 0.18058 0.13259 0.000001000.00000 64 D18 0.00183 -0.00256 0.000001000.00000 65 D19 0.06661 0.04804 0.000001000.00000 66 D20 0.17820 0.13516 0.000001000.00000 67 D21 -0.00055 0.00001 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00219 0.01029 0.000001000.00000 70 D24 0.00338 0.01084 0.000001000.00000 71 D25 -0.00338 -0.01084 0.000001000.00000 72 D26 -0.00557 -0.00055 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00219 -0.01029 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00557 0.00055 0.000001000.00000 77 D31 -0.06899 -0.04547 0.000001000.00000 78 D32 -0.06661 -0.04804 0.000001000.00000 79 D33 -0.00183 0.00256 0.000001000.00000 80 D34 0.00055 -0.00001 0.000001000.00000 81 D35 -0.18058 -0.13259 0.000001000.00000 82 D36 -0.17820 -0.13516 0.000001000.00000 83 D37 -0.04959 -0.06715 0.000001000.00000 84 D38 0.00911 0.01282 0.000001000.00000 85 D39 -0.17755 -0.14869 0.000001000.00000 86 D40 -0.04049 -0.06279 0.000001000.00000 87 D41 0.01822 0.01718 0.000001000.00000 88 D42 -0.16844 -0.14433 0.000001000.00000 RFO step: Lambda0=2.753733780D-04 Lambda=-1.59500422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.05986309 RMS(Int)= 0.00233895 Iteration 2 RMS(Cart)= 0.00338296 RMS(Int)= 0.00059160 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00059158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059158 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60310 -0.00874 0.00000 -0.00218 -0.00218 2.60091 R2 4.38934 0.00462 0.00000 -0.18945 -0.18946 4.19988 R3 2.02617 -0.00027 0.00000 0.00003 0.00003 2.02621 R4 2.02868 0.00014 0.00000 0.00089 0.00089 2.02957 R5 2.60787 -0.00108 0.00000 -0.00340 -0.00340 2.60447 R6 2.03676 -0.00264 0.00000 0.00270 0.00270 2.03946 R7 4.32081 -0.00108 0.00000 -0.16392 -0.16391 4.15690 R8 2.02683 -0.00022 0.00000 -0.00044 -0.00044 2.02639 R9 2.02978 0.00008 0.00000 0.00025 0.00025 2.03003 R10 2.60787 -0.00108 0.00000 -0.00340 -0.00340 2.60447 R11 2.02978 0.00008 0.00000 0.00025 0.00025 2.03003 R12 2.02683 -0.00022 0.00000 -0.00044 -0.00044 2.02639 R13 2.60310 -0.00874 0.00000 -0.00218 -0.00218 2.60091 R14 2.03676 -0.00264 0.00000 0.00270 0.00270 2.03946 R15 2.02868 0.00014 0.00000 0.00089 0.00089 2.02957 R16 2.02617 -0.00027 0.00000 0.00003 0.00003 2.02621 A1 1.66512 0.00435 0.00000 0.06414 0.06366 1.72878 A2 2.12005 -0.00113 0.00000 -0.00855 -0.01115 2.10890 A3 2.08525 0.00043 0.00000 -0.00209 -0.00151 2.08374 A4 1.66193 0.00402 0.00000 0.03875 0.03892 1.70085 A5 1.66842 -0.00669 0.00000 -0.04930 -0.04906 1.61937 A6 2.03193 0.00008 0.00000 -0.00754 -0.00733 2.02460 A7 2.11100 0.00462 0.00000 -0.00961 -0.00995 2.10105 A8 2.06004 -0.00319 0.00000 -0.00527 -0.00537 2.05467 A9 2.05370 -0.00209 0.00000 0.00329 0.00307 2.05677 A10 1.67815 0.00518 0.00000 0.05924 0.05877 1.73693 A11 2.12037 -0.00147 0.00000 -0.00889 -0.00930 2.11107 A12 2.07780 0.00023 0.00000 0.00071 0.00108 2.07887 A13 1.70832 0.00243 0.00000 -0.00425 -0.00406 1.70425 A14 1.65753 -0.00583 0.00000 -0.03074 -0.03064 1.62689 A15 2.02184 0.00046 0.00000 -0.00191 -0.00222 2.01962 A16 1.67815 0.00518 0.00000 0.05924 0.05877 1.73693 A17 1.65753 -0.00583 0.00000 -0.03074 -0.03064 1.62689 A18 1.70832 0.00243 0.00000 -0.00425 -0.00406 1.70425 A19 2.07780 0.00023 0.00000 0.00071 0.00108 2.07887 A20 2.12037 -0.00147 0.00000 -0.00889 -0.00930 2.11107 A21 2.02184 0.00046 0.00000 -0.00191 -0.00222 2.01962 A22 2.11100 0.00462 0.00000 -0.00961 -0.00995 2.10105 A23 2.05370 -0.00209 0.00000 0.00329 0.00307 2.05677 A24 2.06004 -0.00319 0.00000 -0.00527 -0.00537 2.05467 A25 1.66512 0.00435 0.00000 0.06414 0.06366 1.72878 A26 1.66842 -0.00669 0.00000 -0.04930 -0.04906 1.61937 A27 1.66193 0.00402 0.00000 0.03875 0.03892 1.70085 A28 2.08525 0.00043 0.00000 -0.00209 -0.00151 2.08374 A29 2.12005 -0.00113 0.00000 -0.00855 -0.01115 2.10890 A30 2.03193 0.00008 0.00000 -0.00754 -0.00733 2.02460 D1 1.38754 -0.00982 0.00000 -0.10841 -0.10836 1.27918 D2 -1.38512 -0.00729 0.00000 -0.07396 -0.07392 -1.45904 D3 3.12418 -0.00249 0.00000 -0.02321 -0.02357 3.10061 D4 0.35152 0.00004 0.00000 0.01124 0.01088 0.36240 D5 -0.34996 -0.00467 0.00000 -0.08838 -0.08834 -0.43830 D6 -3.12262 -0.00214 0.00000 -0.05393 -0.05389 3.10667 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10120 -0.00005 0.00000 -0.00047 0.00072 -2.10048 D9 2.13555 0.00026 0.00000 0.00866 0.01071 2.14627 D10 -2.13555 -0.00026 0.00000 -0.00866 -0.01071 -2.14627 D11 2.04643 -0.00031 0.00000 -0.00913 -0.00999 2.03644 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10120 0.00005 0.00000 0.00047 -0.00072 2.10048 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04643 0.00031 0.00000 0.00913 0.00999 -2.03644 D16 -1.39480 0.00941 0.00000 0.11120 0.11116 -1.28365 D17 3.08787 0.00349 0.00000 0.07980 0.08003 -3.11529 D18 0.33620 0.00569 0.00000 0.11002 0.11006 0.44625 D19 1.37915 0.00666 0.00000 0.07514 0.07494 1.45409 D20 -0.42136 0.00074 0.00000 0.04374 0.04381 -0.37755 D21 3.11015 0.00294 0.00000 0.07395 0.07384 -3.09919 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09391 0.00005 0.00000 0.00499 0.00451 2.09842 D24 -2.14750 -0.00023 0.00000 -0.00382 -0.00415 -2.15165 D25 2.14750 0.00023 0.00000 0.00382 0.00415 2.15165 D26 -2.04177 0.00028 0.00000 0.00881 0.00865 -2.03311 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09391 -0.00005 0.00000 -0.00499 -0.00451 -2.09842 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04177 -0.00028 0.00000 -0.00881 -0.00865 2.03311 D31 1.39480 -0.00941 0.00000 -0.11120 -0.11116 1.28365 D32 -1.37915 -0.00666 0.00000 -0.07514 -0.07494 -1.45409 D33 -0.33620 -0.00569 0.00000 -0.11002 -0.11006 -0.44625 D34 -3.11015 -0.00294 0.00000 -0.07395 -0.07384 3.09919 D35 -3.08787 -0.00349 0.00000 -0.07980 -0.08003 3.11529 D36 0.42136 -0.00074 0.00000 -0.04374 -0.04381 0.37755 D37 -1.38754 0.00982 0.00000 0.10841 0.10836 -1.27918 D38 0.34996 0.00467 0.00000 0.08838 0.08834 0.43830 D39 -3.12418 0.00249 0.00000 0.02321 0.02357 -3.10061 D40 1.38512 0.00729 0.00000 0.07396 0.07392 1.45904 D41 3.12262 0.00214 0.00000 0.05393 0.05389 -3.10667 D42 -0.35152 -0.00004 0.00000 -0.01124 -0.01088 -0.36240 Item Value Threshold Converged? Maximum Force 0.009821 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.188489 0.001800 NO RMS Displacement 0.059718 0.001200 NO Predicted change in Energy=-9.163357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975327 1.799140 0.969062 2 6 0 -1.213065 1.688076 -0.171527 3 6 0 -0.826524 0.448490 -0.633611 4 6 0 0.714452 -0.032464 0.860684 5 6 0 0.647227 1.107460 1.632412 6 6 0 -0.418420 1.313214 2.478806 7 1 0 -2.248647 2.761098 1.355838 8 1 0 -0.623135 2.542379 -0.466309 9 1 0 1.200410 1.973232 1.301995 10 1 0 -0.967585 0.468113 2.849882 11 1 0 -0.496919 2.214366 3.054500 12 1 0 -2.597548 0.976841 1.269295 13 1 0 -0.212681 0.352444 -1.507588 14 1 0 -1.421546 -0.410722 -0.385205 15 1 0 0.203810 -0.918012 1.190914 16 1 0 1.528204 -0.190904 0.180560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376344 0.000000 3 C 2.390098 1.378227 0.000000 4 C 3.255984 2.782273 2.199736 0.000000 5 C 2.792176 2.655560 2.782273 1.378227 0.000000 6 C 2.222478 2.792176 3.255984 2.390098 1.376344 7 H 1.072222 2.134631 3.365783 4.102331 3.346206 8 H 2.107396 1.079235 2.110386 3.190591 2.842084 9 H 3.197883 2.842084 3.190591 2.110386 1.079235 10 H 2.514888 3.267642 3.486403 2.652684 2.120995 11 H 2.589817 3.346206 4.102331 3.365783 2.134631 12 H 1.074000 2.120995 2.652684 3.486403 3.267642 13 H 3.366548 2.137695 1.072317 2.572245 3.342019 14 H 2.650322 2.119924 1.074245 2.501561 3.264273 15 H 3.490097 3.264273 2.501561 1.074245 2.119924 16 H 4.105696 3.342019 2.572245 1.072317 2.137695 6 7 8 9 10 6 C 0.000000 7 H 2.589817 0.000000 8 H 3.197883 2.451601 0.000000 9 H 2.107396 3.538308 2.603103 0.000000 10 H 1.074000 3.021766 3.926621 3.059664 0.000000 11 H 1.072222 2.500584 3.538308 2.451601 1.820108 12 H 2.514888 1.820108 3.059664 3.926621 2.326766 13 H 4.105696 4.259809 2.459380 3.538013 4.423890 14 H 3.490097 3.711572 3.060203 3.924861 3.382931 15 H 2.650322 4.424657 3.924861 3.060203 2.458797 16 H 3.366548 4.935605 3.538013 2.459380 3.713293 11 12 13 14 15 11 H 0.000000 12 H 3.021766 0.000000 13 H 4.935605 3.713293 0.000000 14 H 4.424657 2.458797 1.817558 0.000000 15 H 3.711572 3.382931 3.011550 2.320189 0.000000 16 H 4.259809 4.423890 2.485106 3.011550 1.817558 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194772 -1.194962 -1.111239 2 6 0 -0.452831 0.000046 -1.327780 3 6 0 0.194772 1.195109 -1.099868 4 6 0 0.194772 1.195109 1.099868 5 6 0 -0.452831 0.000046 1.327780 6 6 0 0.194772 -1.194962 1.111239 7 1 0 -0.313730 -2.128638 -1.250292 8 1 0 -1.531746 -0.001632 -1.301552 9 1 0 -1.531746 -0.001632 1.301552 10 1 0 1.266919 -1.230422 1.163383 11 1 0 -0.313730 -2.128638 1.250292 12 1 0 1.266919 -1.230422 -1.163383 13 1 0 -0.308527 2.131161 -1.242553 14 1 0 1.266811 1.228373 -1.160094 15 1 0 1.266811 1.228373 1.160094 16 1 0 -0.308527 2.131161 1.242553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425291 3.7595701 2.4177348 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.2985868211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000411 Ang= -0.05 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.596636530 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006952752 0.003110526 0.001584892 2 6 -0.009726789 -0.002688193 -0.000122183 3 6 0.009898834 -0.000769344 0.003767796 4 6 -0.003638302 0.003455734 -0.009359260 5 6 -0.000887350 -0.005447072 0.008449482 6 6 -0.000426786 0.005413755 -0.005571098 7 1 -0.000821357 0.000303473 -0.000423996 8 1 -0.006516707 -0.000699492 -0.004292991 9 1 0.003750853 -0.003904102 0.005663533 10 1 0.001028837 0.000265694 0.001654064 11 1 0.000481285 -0.000103095 0.000839186 12 1 -0.001473802 0.001046793 -0.000772762 13 1 -0.000771801 0.000507335 -0.001010152 14 1 -0.000985588 0.000263953 -0.002070717 15 1 0.002033397 -0.000678303 0.000856813 16 1 0.001102524 -0.000077661 0.000807394 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898834 RMS 0.003810923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005812216 RMS 0.002419549 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 --- -0.19679 0.00610 0.01563 0.01703 0.02106 Eigenvalues --- 0.02803 0.04081 0.05134 0.05274 0.05980 Eigenvalues --- 0.06287 0.06339 0.06638 0.06913 0.07041 Eigenvalues --- 0.08020 0.08040 0.08064 0.08087 0.08673 Eigenvalues --- 0.09106 0.09319 0.14659 0.14755 0.14914 Eigenvalues --- 0.17034 0.18592 0.32244 0.36030 0.36030 Eigenvalues --- 0.36031 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36075 0.36369 0.39271 0.39999 0.41363 Eigenvalues --- 0.42535 0.548521000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.61790 -0.51242 0.17374 0.17374 -0.17253 R5 D3 D39 D42 D4 1 -0.17253 0.14896 -0.14896 -0.14163 0.14163 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06590 0.17374 -0.00449 -0.19679 2 R2 -0.56554 -0.51242 0.00000 0.00610 3 R3 0.00430 -0.00196 0.00000 0.01563 4 R4 0.00357 -0.00188 -0.01301 0.01703 5 R5 -0.06404 -0.17253 0.00000 0.02106 6 R6 -0.00006 0.03119 0.00285 0.02803 7 R7 0.57089 0.61790 0.00000 0.04081 8 R8 -0.00392 -0.00256 0.00000 0.05134 9 R9 -0.00327 0.00092 0.00033 0.05274 10 R10 -0.06404 -0.17253 0.00000 0.05980 11 R11 -0.00327 0.00092 0.00000 0.06287 12 R12 -0.00392 -0.00256 0.00011 0.06339 13 R13 0.06590 0.17374 0.00066 0.06638 14 R14 -0.00006 0.03119 0.00000 0.06913 15 R15 0.00357 -0.00188 0.00001 0.07041 16 R16 0.00430 -0.00196 0.00000 0.08020 17 A1 0.11223 0.10067 0.00001 0.08040 18 A2 -0.04058 -0.02665 -0.00009 0.08064 19 A3 -0.01136 -0.02382 0.00000 0.08087 20 A4 0.05346 0.01668 0.00000 0.08673 21 A5 -0.00211 0.02198 0.00030 0.09106 22 A6 -0.01196 -0.00388 0.00023 0.09319 23 A7 -0.02596 -0.05729 0.00115 0.14659 24 A8 -0.01289 0.02445 0.00000 0.14755 25 A9 0.04063 0.03258 0.00000 0.14914 26 A10 -0.10083 -0.09761 -0.00300 0.17034 27 A11 0.03229 0.01876 0.00000 0.18592 28 A12 0.01623 0.02574 0.00729 0.32244 29 A13 -0.04635 -0.02467 0.00000 0.36030 30 A14 -0.00736 0.00537 0.00000 0.36030 31 A15 0.01525 0.00425 -0.00002 0.36031 32 A16 -0.10083 -0.09761 -0.00027 0.36032 33 A17 -0.00736 0.00537 0.00021 0.36057 34 A18 -0.04635 -0.02467 0.00000 0.36058 35 A19 0.01623 0.02574 0.00000 0.36058 36 A20 0.03229 0.01876 0.00040 0.36075 37 A21 0.01525 0.00425 0.00000 0.36369 38 A22 -0.02596 -0.05729 0.00000 0.39271 39 A23 0.04063 0.03258 0.00485 0.39999 40 A24 -0.01289 0.02445 0.00000 0.41363 41 A25 0.11223 0.10067 0.00637 0.42535 42 A26 -0.00211 0.02198 0.01375 0.54852 43 A27 0.05346 0.01668 0.000001000.00000 44 A28 -0.01136 -0.02382 0.000001000.00000 45 A29 -0.04058 -0.02665 0.000001000.00000 46 A30 -0.01196 -0.00388 0.000001000.00000 47 D1 0.05669 0.07116 0.000001000.00000 48 D2 0.04236 0.06383 0.000001000.00000 49 D3 0.18207 0.14896 0.000001000.00000 50 D4 0.16774 0.14163 0.000001000.00000 51 D5 -0.00460 -0.00849 0.000001000.00000 52 D6 -0.01892 -0.01582 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00471 0.00464 0.000001000.00000 55 D9 0.00137 0.00282 0.000001000.00000 56 D10 -0.00137 -0.00282 0.000001000.00000 57 D11 -0.00608 0.00182 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00471 -0.00464 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00608 -0.00182 0.000001000.00000 62 D16 0.06017 0.03740 0.000001000.00000 63 D17 0.17272 0.12602 0.000001000.00000 64 D18 -0.00384 -0.00731 0.000001000.00000 65 D19 0.06245 0.04287 0.000001000.00000 66 D20 0.17500 0.13150 0.000001000.00000 67 D21 -0.00156 -0.00183 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00141 0.01177 0.000001000.00000 70 D24 0.00678 0.01385 0.000001000.00000 71 D25 -0.00678 -0.01385 0.000001000.00000 72 D26 -0.00820 -0.00208 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00141 -0.01177 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00820 0.00208 0.000001000.00000 77 D31 -0.06017 -0.03740 0.000001000.00000 78 D32 -0.06245 -0.04287 0.000001000.00000 79 D33 0.00384 0.00731 0.000001000.00000 80 D34 0.00156 0.00183 0.000001000.00000 81 D35 -0.17272 -0.12602 0.000001000.00000 82 D36 -0.17500 -0.13150 0.000001000.00000 83 D37 -0.05669 -0.07116 0.000001000.00000 84 D38 0.00460 0.00849 0.000001000.00000 85 D39 -0.18207 -0.14896 0.000001000.00000 86 D40 -0.04236 -0.06383 0.000001000.00000 87 D41 0.01892 0.01582 0.000001000.00000 88 D42 -0.16774 -0.14163 0.000001000.00000 RFO step: Lambda0=1.022194922D-04 Lambda=-7.77639105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.05804947 RMS(Int)= 0.00271511 Iteration 2 RMS(Cart)= 0.00351636 RMS(Int)= 0.00087020 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00087019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087019 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60091 -0.00130 0.00000 0.01340 0.01340 2.61431 R2 4.19988 0.00377 0.00000 -0.20110 -0.20108 3.99879 R3 2.02621 0.00033 0.00000 0.00261 0.00261 2.02882 R4 2.02957 -0.00016 0.00000 -0.00035 -0.00035 2.02922 R5 2.60447 0.00224 0.00000 0.01129 0.01128 2.61576 R6 2.03946 -0.00294 0.00000 -0.00143 -0.00143 2.03803 R7 4.15690 0.00115 0.00000 -0.15311 -0.15312 4.00378 R8 2.02639 0.00034 0.00000 0.00201 0.00201 2.02839 R9 2.03003 -0.00014 0.00000 -0.00077 -0.00077 2.02926 R10 2.60447 0.00224 0.00000 0.01129 0.01128 2.61576 R11 2.03003 -0.00014 0.00000 -0.00077 -0.00077 2.02926 R12 2.02639 0.00034 0.00000 0.00201 0.00201 2.02839 R13 2.60091 -0.00130 0.00000 0.01340 0.01340 2.61431 R14 2.03946 -0.00294 0.00000 -0.00143 -0.00143 2.03803 R15 2.02957 -0.00016 0.00000 -0.00035 -0.00035 2.02922 R16 2.02621 0.00033 0.00000 0.00261 0.00261 2.02882 A1 1.72878 0.00203 0.00000 0.06272 0.06120 1.78999 A2 2.10890 -0.00058 0.00000 -0.00739 -0.01091 2.09799 A3 2.08374 -0.00003 0.00000 -0.00978 -0.01008 2.07365 A4 1.70085 0.00293 0.00000 0.05066 0.05092 1.75177 A5 1.61937 -0.00300 0.00000 -0.02742 -0.02671 1.59265 A6 2.02460 -0.00020 0.00000 -0.01711 -0.01758 2.00702 A7 2.10105 0.00487 0.00000 0.00266 0.00202 2.10307 A8 2.05467 -0.00238 0.00000 -0.00381 -0.00355 2.05112 A9 2.05677 -0.00266 0.00000 -0.00290 -0.00272 2.05406 A10 1.73693 0.00232 0.00000 0.05347 0.05196 1.78889 A11 2.11107 -0.00101 0.00000 -0.00916 -0.01075 2.10032 A12 2.07887 0.00000 0.00000 -0.00668 -0.00694 2.07193 A13 1.70425 0.00302 0.00000 0.02617 0.02672 1.73097 A14 1.62689 -0.00282 0.00000 -0.01578 -0.01516 1.61173 A15 2.01962 -0.00006 0.00000 -0.01107 -0.01149 2.00812 A16 1.73693 0.00232 0.00000 0.05347 0.05196 1.78889 A17 1.62689 -0.00282 0.00000 -0.01578 -0.01516 1.61173 A18 1.70425 0.00302 0.00000 0.02617 0.02672 1.73097 A19 2.07887 0.00000 0.00000 -0.00668 -0.00694 2.07193 A20 2.11107 -0.00101 0.00000 -0.00916 -0.01075 2.10032 A21 2.01962 -0.00006 0.00000 -0.01107 -0.01149 2.00812 A22 2.10105 0.00487 0.00000 0.00266 0.00202 2.10307 A23 2.05677 -0.00266 0.00000 -0.00290 -0.00272 2.05406 A24 2.05467 -0.00238 0.00000 -0.00381 -0.00355 2.05112 A25 1.72878 0.00203 0.00000 0.06272 0.06120 1.78999 A26 1.61937 -0.00300 0.00000 -0.02742 -0.02671 1.59265 A27 1.70085 0.00293 0.00000 0.05066 0.05092 1.75177 A28 2.08374 -0.00003 0.00000 -0.00978 -0.01008 2.07365 A29 2.10890 -0.00058 0.00000 -0.00739 -0.01091 2.09799 A30 2.02460 -0.00020 0.00000 -0.01711 -0.01758 2.00702 D1 1.27918 -0.00581 0.00000 -0.10692 -0.10734 1.17183 D2 -1.45904 -0.00471 0.00000 -0.09520 -0.09530 -1.55434 D3 3.10061 -0.00113 0.00000 -0.00692 -0.00782 3.09279 D4 0.36240 -0.00002 0.00000 0.00480 0.00422 0.36662 D5 -0.43830 -0.00349 0.00000 -0.10953 -0.10929 -0.54759 D6 3.10667 -0.00239 0.00000 -0.09781 -0.09725 3.00942 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10048 0.00036 0.00000 0.00647 0.00755 -2.09293 D9 2.14627 0.00073 0.00000 0.02245 0.02467 2.17094 D10 -2.14627 -0.00073 0.00000 -0.02245 -0.02467 -2.17094 D11 2.03644 -0.00037 0.00000 -0.01598 -0.01712 2.01932 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10048 -0.00036 0.00000 -0.00647 -0.00755 2.09293 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03644 0.00037 0.00000 0.01598 0.01712 -2.01932 D16 -1.28365 0.00569 0.00000 0.11216 0.11239 -1.17125 D17 -3.11529 0.00082 0.00000 0.04789 0.04858 -3.06671 D18 0.44625 0.00375 0.00000 0.12350 0.12330 0.56955 D19 1.45409 0.00465 0.00000 0.10022 0.10015 1.55424 D20 -0.37755 -0.00022 0.00000 0.03596 0.03634 -0.34122 D21 -3.09919 0.00271 0.00000 0.11156 0.11106 -2.98814 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09842 -0.00027 0.00000 -0.00174 -0.00221 2.09621 D24 -2.15165 -0.00044 0.00000 -0.01242 -0.01339 -2.16504 D25 2.15165 0.00044 0.00000 0.01242 0.01339 2.16504 D26 -2.03311 0.00017 0.00000 0.01067 0.01118 -2.02193 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09842 0.00027 0.00000 0.00174 0.00221 -2.09621 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03311 -0.00017 0.00000 -0.01067 -0.01118 2.02193 D31 1.28365 -0.00569 0.00000 -0.11216 -0.11239 1.17125 D32 -1.45409 -0.00465 0.00000 -0.10022 -0.10015 -1.55424 D33 -0.44625 -0.00375 0.00000 -0.12350 -0.12330 -0.56955 D34 3.09919 -0.00271 0.00000 -0.11156 -0.11106 2.98814 D35 3.11529 -0.00082 0.00000 -0.04789 -0.04858 3.06671 D36 0.37755 0.00022 0.00000 -0.03596 -0.03634 0.34122 D37 -1.27918 0.00581 0.00000 0.10692 0.10734 -1.17183 D38 0.43830 0.00349 0.00000 0.10953 0.10929 0.54759 D39 -3.10061 0.00113 0.00000 0.00692 0.00782 -3.09279 D40 1.45904 0.00471 0.00000 0.09520 0.09530 1.55434 D41 -3.10667 0.00239 0.00000 0.09781 0.09725 -3.00942 D42 -0.36240 0.00002 0.00000 -0.00480 -0.00422 -0.36662 Item Value Threshold Converged? Maximum Force 0.005812 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.223862 0.001800 NO RMS Displacement 0.057677 0.001200 NO Predicted change in Energy=-4.932526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935978 1.799508 1.006923 2 6 0 -1.246501 1.677383 -0.186222 3 6 0 -0.792279 0.440994 -0.611697 4 6 0 0.691934 -0.022244 0.827555 5 6 0 0.657319 1.083182 1.659925 6 6 0 -0.453613 1.336847 2.444383 7 1 0 -2.247035 2.766501 1.354481 8 1 0 -0.741598 2.553199 -0.561903 9 1 0 1.292511 1.918333 1.410586 10 1 0 -1.031046 0.507497 2.807466 11 1 0 -0.493942 2.219343 3.054467 12 1 0 -2.546290 0.980420 1.338123 13 1 0 -0.198808 0.358494 -1.502275 14 1 0 -1.366505 -0.432323 -0.365312 15 1 0 0.179279 -0.914778 1.133646 16 1 0 1.525257 -0.179605 0.169563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383434 0.000000 3 C 2.402819 1.384198 0.000000 4 C 3.202636 2.770200 2.118709 0.000000 5 C 2.768523 2.717694 2.770200 1.384198 0.000000 6 C 2.116070 2.768523 3.202636 2.402819 1.383434 7 H 1.073606 2.135653 3.374930 4.085620 3.370776 8 H 2.110879 1.078479 2.113400 3.258606 3.009059 9 H 3.255795 3.009059 3.258606 2.113400 1.078479 10 H 2.393773 3.221370 3.428135 2.677562 2.121047 11 H 2.539323 3.370776 4.085620 3.374930 2.135653 12 H 1.073816 2.121047 2.677562 3.428135 3.221370 13 H 3.374960 2.137551 1.073379 2.523190 3.355239 14 H 2.681119 2.120692 1.073836 2.414180 3.239475 15 H 3.443504 3.239475 2.414180 1.073836 2.120692 16 H 4.074090 3.355239 2.523190 1.073379 2.137551 6 7 8 9 10 6 C 0.000000 7 H 2.539323 0.000000 8 H 3.255795 2.446297 0.000000 9 H 2.110879 3.640182 2.903682 0.000000 10 H 1.073816 2.948372 3.952382 3.056248 0.000000 11 H 1.073606 2.502533 3.640182 2.446297 1.811052 12 H 2.393773 1.811052 3.056248 3.952382 2.163005 13 H 4.074090 4.260844 2.448602 3.625174 4.391889 14 H 3.443504 3.737044 3.056550 3.968597 3.326006 15 H 2.681119 4.414475 3.968597 3.056550 2.507873 16 H 3.374960 4.930899 3.625174 2.448602 3.737021 11 12 13 14 15 11 H 0.000000 12 H 2.948372 0.000000 13 H 4.930899 3.737021 0.000000 14 H 4.414475 2.507873 1.811516 0.000000 15 H 3.737044 3.326006 2.951651 2.206600 0.000000 16 H 4.260844 4.391889 2.461095 2.951651 1.811516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714007 -0.983743 -1.058035 2 6 0 -0.384149 -0.197960 -1.358847 3 6 0 -0.384149 1.153449 -1.059354 4 6 0 -0.384149 1.153449 1.059354 5 6 0 -0.384149 -0.197960 1.358847 6 6 0 0.714007 -0.983743 1.058035 7 1 0 0.691890 -2.039585 -1.251266 8 1 0 -1.338995 -0.690644 -1.451841 9 1 0 -1.338995 -0.690644 1.451841 10 1 0 1.690918 -0.538574 1.081502 11 1 0 0.691890 -2.039585 1.251266 12 1 0 1.690918 -0.538574 -1.081502 13 1 0 -1.262134 1.746726 -1.230548 14 1 0 0.544066 1.691602 -1.103300 15 1 0 0.544066 1.691602 1.103300 16 1 0 -1.262134 1.746726 1.230548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363042 3.8615760 2.4379097 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 230.0655680036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971844 0.000000 0.000000 -0.235624 Ang= -27.26 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.601376009 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002159505 0.001716890 -0.002179361 2 6 -0.003881912 -0.003722433 -0.000421151 3 6 0.001408388 0.004095581 0.000874714 4 6 0.000448178 0.004395273 -0.000056409 5 6 -0.000811364 -0.004680782 0.002556380 6 6 0.002640130 0.001566882 -0.001713296 7 1 -0.000002852 0.000183427 -0.000473988 8 1 -0.003298150 -0.001135898 -0.001605505 9 1 0.001118983 -0.002514530 0.002677820 10 1 0.001913587 -0.000558960 0.002254235 11 1 0.000507252 0.000024218 0.000020663 12 1 -0.002281239 0.000750288 -0.001813517 13 1 -0.001325976 0.000723011 -0.001046657 14 1 -0.000933315 -0.000065435 -0.001243029 15 1 0.001145715 -0.000714322 0.000773021 16 1 0.001193069 -0.000063209 0.001396079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680782 RMS 0.001945541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006051285 RMS 0.001514794 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 --- -0.19616 0.00610 0.01457 0.01834 0.02104 Eigenvalues --- 0.02769 0.04182 0.04997 0.05296 0.06181 Eigenvalues --- 0.06212 0.06423 0.06631 0.06632 0.06973 Eigenvalues --- 0.07947 0.08173 0.08184 0.08235 0.08621 Eigenvalues --- 0.09444 0.09857 0.14606 0.14721 0.15741 Eigenvalues --- 0.17128 0.19067 0.32005 0.36030 0.36030 Eigenvalues --- 0.36031 0.36032 0.36057 0.36058 0.36058 Eigenvalues --- 0.36075 0.36369 0.39238 0.39942 0.41416 Eigenvalues --- 0.42442 0.544771000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.62440 -0.51437 0.17260 0.17260 -0.17215 R5 D3 D39 D42 D4 1 -0.17215 0.14639 -0.14639 -0.13826 0.13826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06585 0.17260 -0.00053 -0.19616 2 R2 -0.56122 -0.51437 0.00000 0.00610 3 R3 0.00438 -0.00200 0.00000 0.01457 4 R4 0.00368 -0.00187 -0.00419 0.01834 5 R5 -0.06333 -0.17215 0.00000 0.02104 6 R6 -0.00007 0.03120 0.00080 0.02769 7 R7 0.58119 0.62440 0.00000 0.04182 8 R8 -0.00385 -0.00257 -0.00050 0.04997 9 R9 -0.00317 0.00095 0.00000 0.05296 10 R10 -0.06333 -0.17215 0.00072 0.06181 11 R11 -0.00317 0.00095 0.00000 0.06212 12 R12 -0.00385 -0.00257 0.00000 0.06423 13 R13 0.06585 0.17260 0.00090 0.06631 14 R14 -0.00007 0.03120 0.00000 0.06632 15 R15 0.00368 -0.00187 0.00384 0.06973 16 R16 0.00438 -0.00200 0.00000 0.07947 17 A1 0.10855 0.10079 -0.00100 0.08173 18 A2 -0.05129 -0.03467 0.00196 0.08184 19 A3 -0.01474 -0.02653 0.00000 0.08235 20 A4 0.05488 0.01729 0.00000 0.08621 21 A5 0.00179 0.02168 0.00112 0.09444 22 A6 -0.01444 -0.00698 0.00248 0.09857 23 A7 -0.02267 -0.05431 0.00023 0.14606 24 A8 -0.01209 0.02382 0.00000 0.14721 25 A9 0.03816 0.03060 0.00000 0.15741 26 A10 -0.10424 -0.09297 -0.00301 0.17128 27 A11 0.03929 0.02229 0.00000 0.19067 28 A12 0.01895 0.02783 0.00289 0.32005 29 A13 -0.04839 -0.02842 0.00000 0.36030 30 A14 -0.00365 0.00557 0.00000 0.36030 31 A15 0.01771 0.00679 0.00031 0.36031 32 A16 -0.10424 -0.09297 0.00037 0.36032 33 A17 -0.00365 0.00557 0.00003 0.36057 34 A18 -0.04839 -0.02842 0.00000 0.36058 35 A19 0.01895 0.02783 0.00000 0.36058 36 A20 0.03929 0.02229 0.00002 0.36075 37 A21 0.01771 0.00679 0.00000 0.36369 38 A22 -0.02267 -0.05431 0.00000 0.39238 39 A23 0.03816 0.03060 -0.00017 0.39942 40 A24 -0.01209 0.02382 0.00000 0.41416 41 A25 0.10855 0.10079 0.00031 0.42442 42 A26 0.00179 0.02168 0.01171 0.54477 43 A27 0.05488 0.01729 0.000001000.00000 44 A28 -0.01474 -0.02653 0.000001000.00000 45 A29 -0.05129 -0.03467 0.000001000.00000 46 A30 -0.01444 -0.00698 0.000001000.00000 47 D1 0.06285 0.06985 0.000001000.00000 48 D2 0.04473 0.06171 0.000001000.00000 49 D3 0.18401 0.14639 0.000001000.00000 50 D4 0.16589 0.13826 0.000001000.00000 51 D5 0.00128 -0.00703 0.000001000.00000 52 D6 -0.01684 -0.01517 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00186 0.00617 0.000001000.00000 55 D9 0.00636 0.00673 0.000001000.00000 56 D10 -0.00636 -0.00673 0.000001000.00000 57 D11 -0.00822 -0.00056 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00186 -0.00617 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00822 0.00056 0.000001000.00000 62 D16 0.04923 0.03223 0.000001000.00000 63 D17 0.16426 0.12210 0.000001000.00000 64 D18 -0.01096 -0.00751 0.000001000.00000 65 D19 0.05575 0.03877 0.000001000.00000 66 D20 0.17078 0.12865 0.000001000.00000 67 D21 -0.00444 -0.00097 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00035 0.01414 0.000001000.00000 70 D24 0.01170 0.01866 0.000001000.00000 71 D25 -0.01170 -0.01866 0.000001000.00000 72 D26 -0.01135 -0.00452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00035 -0.01414 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01135 0.00452 0.000001000.00000 77 D31 -0.04923 -0.03223 0.000001000.00000 78 D32 -0.05575 -0.03877 0.000001000.00000 79 D33 0.01096 0.00751 0.000001000.00000 80 D34 0.00444 0.00097 0.000001000.00000 81 D35 -0.16426 -0.12210 0.000001000.00000 82 D36 -0.17078 -0.12865 0.000001000.00000 83 D37 -0.06285 -0.06985 0.000001000.00000 84 D38 -0.00128 0.00703 0.000001000.00000 85 D39 -0.18401 -0.14639 0.000001000.00000 86 D40 -0.04473 -0.06171 0.000001000.00000 87 D41 0.01684 0.01517 0.000001000.00000 88 D42 -0.16589 -0.13826 0.000001000.00000 RFO step: Lambda0=1.406728151D-06 Lambda=-1.59702006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02118781 RMS(Int)= 0.00042275 Iteration 2 RMS(Cart)= 0.00049528 RMS(Int)= 0.00024833 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024833 ClnCor: largest displacement from symmetrization is 5.60D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 -0.00224 0.00000 -0.00111 -0.00111 2.61320 R2 3.99879 0.00605 0.00000 -0.02762 -0.02761 3.97118 R3 2.02882 0.00001 0.00000 0.00080 0.00080 2.02962 R4 2.02922 0.00016 0.00000 0.00080 0.00080 2.03001 R5 2.61576 -0.00288 0.00000 -0.00120 -0.00120 2.61455 R6 2.03803 -0.00191 0.00000 -0.00014 -0.00014 2.03789 R7 4.00378 0.00559 0.00000 -0.02143 -0.02144 3.98234 R8 2.02839 0.00008 0.00000 0.00071 0.00071 2.02910 R9 2.02926 0.00027 0.00000 0.00083 0.00083 2.03009 R10 2.61576 -0.00288 0.00000 -0.00120 -0.00120 2.61455 R11 2.02926 0.00027 0.00000 0.00083 0.00083 2.03009 R12 2.02839 0.00008 0.00000 0.00071 0.00071 2.02910 R13 2.61431 -0.00224 0.00000 -0.00111 -0.00111 2.61320 R14 2.03803 -0.00191 0.00000 -0.00014 -0.00014 2.03789 R15 2.02922 0.00016 0.00000 0.00080 0.00080 2.03001 R16 2.02882 0.00001 0.00000 0.00080 0.00080 2.02962 A1 1.78999 0.00062 0.00000 0.02165 0.02160 1.81159 A2 2.09799 -0.00051 0.00000 -0.00988 -0.01059 2.08740 A3 2.07365 -0.00048 0.00000 -0.00963 -0.01038 2.06327 A4 1.75177 0.00120 0.00000 0.01919 0.01930 1.77107 A5 1.59265 0.00029 0.00000 0.02275 0.02288 1.61553 A6 2.00702 -0.00003 0.00000 -0.01115 -0.01191 1.99511 A7 2.10307 0.00175 0.00000 -0.00850 -0.00856 2.09451 A8 2.05112 -0.00058 0.00000 0.00375 0.00376 2.05487 A9 2.05406 -0.00126 0.00000 0.00246 0.00248 2.05654 A10 1.78889 0.00077 0.00000 0.02042 0.02038 1.80927 A11 2.10032 -0.00101 0.00000 -0.01132 -0.01186 2.08845 A12 2.07193 0.00000 0.00000 -0.00520 -0.00559 2.06634 A13 1.73097 0.00202 0.00000 0.01940 0.01954 1.75051 A14 1.61173 -0.00067 0.00000 0.00925 0.00930 1.62103 A15 2.00812 0.00000 0.00000 -0.00699 -0.00740 2.00072 A16 1.78889 0.00077 0.00000 0.02042 0.02038 1.80927 A17 1.61173 -0.00067 0.00000 0.00925 0.00930 1.62103 A18 1.73097 0.00202 0.00000 0.01940 0.01954 1.75051 A19 2.07193 0.00000 0.00000 -0.00520 -0.00559 2.06634 A20 2.10032 -0.00101 0.00000 -0.01132 -0.01186 2.08845 A21 2.00812 0.00000 0.00000 -0.00699 -0.00740 2.00072 A22 2.10307 0.00175 0.00000 -0.00850 -0.00856 2.09451 A23 2.05406 -0.00126 0.00000 0.00246 0.00248 2.05654 A24 2.05112 -0.00058 0.00000 0.00375 0.00376 2.05487 A25 1.78999 0.00062 0.00000 0.02165 0.02160 1.81159 A26 1.59265 0.00029 0.00000 0.02275 0.02288 1.61553 A27 1.75177 0.00120 0.00000 0.01919 0.01930 1.77107 A28 2.07365 -0.00048 0.00000 -0.00963 -0.01038 2.06327 A29 2.09799 -0.00051 0.00000 -0.00988 -0.01059 2.08740 A30 2.00702 -0.00003 0.00000 -0.01115 -0.01191 1.99511 D1 1.17183 -0.00228 0.00000 -0.03743 -0.03745 1.13438 D2 -1.55434 -0.00172 0.00000 -0.03208 -0.03207 -1.58641 D3 3.09279 -0.00058 0.00000 -0.00288 -0.00313 3.08966 D4 0.36662 -0.00002 0.00000 0.00248 0.00225 0.36887 D5 -0.54759 -0.00284 0.00000 -0.07412 -0.07389 -0.62148 D6 3.00942 -0.00228 0.00000 -0.06877 -0.06851 2.94091 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09293 0.00033 0.00000 0.00052 0.00046 -2.09247 D9 2.17094 0.00016 0.00000 0.00491 0.00493 2.17587 D10 -2.17094 -0.00016 0.00000 -0.00491 -0.00493 -2.17587 D11 2.01932 0.00017 0.00000 -0.00439 -0.00447 2.01484 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09293 -0.00033 0.00000 -0.00052 -0.00046 2.09247 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01932 -0.00017 0.00000 0.00439 0.00447 -2.01484 D16 -1.17125 0.00220 0.00000 0.03807 0.03808 -1.13317 D17 -3.06671 -0.00039 0.00000 0.00483 0.00504 -3.06167 D18 0.56955 0.00187 0.00000 0.05949 0.05938 0.62894 D19 1.55424 0.00180 0.00000 0.03300 0.03299 1.58723 D20 -0.34122 -0.00080 0.00000 -0.00024 -0.00006 -0.34127 D21 -2.98814 0.00146 0.00000 0.05442 0.05429 -2.93385 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09621 -0.00005 0.00000 0.00078 0.00073 2.09694 D24 -2.16504 0.00006 0.00000 -0.00211 -0.00226 -2.16731 D25 2.16504 -0.00006 0.00000 0.00211 0.00226 2.16731 D26 -2.02193 -0.00012 0.00000 0.00289 0.00299 -2.01894 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09621 0.00005 0.00000 -0.00078 -0.00073 -2.09694 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02193 0.00012 0.00000 -0.00289 -0.00299 2.01894 D31 1.17125 -0.00220 0.00000 -0.03807 -0.03808 1.13317 D32 -1.55424 -0.00180 0.00000 -0.03300 -0.03299 -1.58723 D33 -0.56955 -0.00187 0.00000 -0.05949 -0.05938 -0.62894 D34 2.98814 -0.00146 0.00000 -0.05442 -0.05429 2.93385 D35 3.06671 0.00039 0.00000 -0.00483 -0.00504 3.06167 D36 0.34122 0.00080 0.00000 0.00024 0.00006 0.34127 D37 -1.17183 0.00228 0.00000 0.03743 0.03745 -1.13438 D38 0.54759 0.00284 0.00000 0.07412 0.07389 0.62148 D39 -3.09279 0.00058 0.00000 0.00288 0.00313 -3.08966 D40 1.55434 0.00172 0.00000 0.03208 0.03207 1.58641 D41 -3.00942 0.00228 0.00000 0.06877 0.06851 -2.94091 D42 -0.36662 0.00002 0.00000 -0.00248 -0.00225 -0.36887 Item Value Threshold Converged? Maximum Force 0.006051 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.093043 0.001800 NO RMS Displacement 0.021218 0.001200 NO Predicted change in Energy=-8.305700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927540 1.798572 1.008675 2 6 0 -1.265007 1.677264 -0.199050 3 6 0 -0.788741 0.443691 -0.606127 4 6 0 0.687524 -0.017067 0.825417 5 6 0 0.669148 1.073595 1.676514 6 6 0 -0.455411 1.339105 2.436209 7 1 0 -2.252244 2.767009 1.340694 8 1 0 -0.790834 2.558007 -0.602048 9 1 0 1.331280 1.895674 1.455780 10 1 0 -1.017623 0.507659 2.819094 11 1 0 -0.480762 2.214111 3.058513 12 1 0 -2.557059 0.988133 1.326293 13 1 0 -0.211385 0.368371 -1.508308 14 1 0 -1.367140 -0.430355 -0.370393 15 1 0 0.184706 -0.914702 1.134443 16 1 0 1.533792 -0.176317 0.184002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382847 0.000000 3 C 2.395861 1.383562 0.000000 4 C 3.188837 2.780767 2.107361 0.000000 5 C 2.777479 2.760999 2.780767 1.383562 0.000000 6 C 2.101458 2.777479 3.188837 2.395861 1.382847 7 H 1.074030 2.129082 3.365971 4.081522 3.393370 8 H 2.112646 1.078404 2.114322 3.294572 3.086563 9 H 3.290781 3.086563 3.294572 2.114322 1.078404 10 H 2.402503 3.246286 3.433456 2.675371 2.114467 11 H 2.543162 3.393370 4.081522 3.365971 2.129082 12 H 1.074237 2.114467 2.675371 3.433456 3.246286 13 H 3.365393 2.130136 1.073753 2.530390 3.378723 14 H 2.680297 2.117037 1.074277 2.412967 3.255481 15 H 3.440821 3.255481 2.412967 1.074277 2.117037 16 H 4.069532 3.378723 2.530390 1.073753 2.130136 6 7 8 9 10 6 C 0.000000 7 H 2.543162 0.000000 8 H 3.290781 2.440010 0.000000 9 H 2.112646 3.689731 3.029308 0.000000 10 H 1.074237 2.968942 3.994944 3.050009 0.000000 11 H 1.074030 2.528783 3.689731 2.440010 1.804860 12 H 2.402503 1.804860 3.050009 3.994944 2.197539 13 H 4.069532 4.246809 2.439585 3.674002 4.404070 14 H 3.440821 3.732876 3.052229 4.003347 3.342882 15 H 2.680297 4.419984 4.003347 3.052229 2.511326 16 H 3.365393 4.933069 3.674002 2.439585 3.731120 11 12 13 14 15 11 H 0.000000 12 H 2.968942 0.000000 13 H 4.933069 3.731120 0.000000 14 H 4.419984 2.511326 1.807923 0.000000 15 H 3.732876 3.342882 2.964337 2.215253 0.000000 16 H 4.246809 4.404070 2.491233 2.964337 1.807923 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705035 -0.985391 -1.050729 2 6 0 -0.379613 -0.193522 -1.380499 3 6 0 -0.379613 1.150887 -1.053681 4 6 0 -0.379613 1.150887 1.053681 5 6 0 -0.379613 -0.193522 1.380499 6 6 0 0.705035 -0.985391 1.050729 7 1 0 0.678144 -2.037610 -1.264392 8 1 0 -1.333150 -0.679039 -1.514654 9 1 0 -1.333150 -0.679039 1.514654 10 1 0 1.685584 -0.549271 1.098769 11 1 0 0.678144 -2.037610 1.264392 12 1 0 1.685584 -0.549271 -1.098769 13 1 0 -1.253623 1.744362 -1.245616 14 1 0 0.548197 1.689708 -1.107627 15 1 0 0.548197 1.689708 1.107627 16 1 0 -1.253623 1.744362 1.245616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5679386 3.8290943 2.4276581 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.9347774547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002314 Ang= 0.27 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602207976 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002948710 0.003138983 -0.000746705 2 6 0.001839464 -0.003010642 0.001188975 3 6 -0.000460019 0.002614721 -0.003564162 4 6 0.004184619 0.001165082 0.000939776 5 6 -0.002019777 -0.001806133 -0.002553358 6 6 0.001617617 0.001713786 0.003681294 7 1 0.000610569 0.000347484 0.000548371 8 1 -0.002039428 -0.001320230 -0.000554469 9 1 0.000085513 -0.001983446 0.001506101 10 1 -0.000441355 -0.000194586 0.000175858 11 1 -0.000404156 0.000664190 -0.000435615 12 1 -0.000235155 -0.000258943 0.000375812 13 1 -0.000331693 -0.000050353 -0.000616799 14 1 0.000446905 -0.000487839 0.000345365 15 1 -0.000469861 -0.000201707 -0.000543629 16 1 0.000565467 -0.000330366 0.000253183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184619 RMS 0.001594732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277710 RMS 0.001072789 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19580 0.00603 0.01204 0.01416 0.02106 Eigenvalues --- 0.02985 0.04272 0.04867 0.05364 0.06131 Eigenvalues --- 0.06200 0.06525 0.06717 0.06739 0.07060 Eigenvalues --- 0.07913 0.08191 0.08259 0.08320 0.08632 Eigenvalues --- 0.09677 0.10037 0.14574 0.14677 0.16046 Eigenvalues --- 0.17475 0.19163 0.31881 0.36030 0.36030 Eigenvalues --- 0.36030 0.36033 0.36057 0.36058 0.36058 Eigenvalues --- 0.36077 0.36369 0.39304 0.39908 0.41446 Eigenvalues --- 0.42557 0.539601000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.62540 -0.51664 0.17258 0.17258 -0.17186 R5 D3 D39 D42 D4 1 -0.17186 0.14448 -0.14448 -0.13599 0.13599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06577 0.17258 0.00012 -0.19580 2 R2 -0.56094 -0.51664 0.00000 0.00603 3 R3 0.00437 -0.00196 -0.00178 0.01204 4 R4 0.00367 -0.00181 0.00000 0.01416 5 R5 -0.06314 -0.17186 0.00000 0.02106 6 R6 -0.00007 0.03113 0.00052 0.02985 7 R7 0.58275 0.62540 0.00000 0.04272 8 R8 -0.00387 -0.00253 -0.00093 0.04867 9 R9 -0.00318 0.00098 0.00000 0.05364 10 R10 -0.06314 -0.17186 -0.00047 0.06131 11 R11 -0.00318 0.00098 0.00000 0.06200 12 R12 -0.00387 -0.00253 0.00000 0.06525 13 R13 0.06577 0.17258 0.00000 0.06717 14 R14 -0.00007 0.03113 -0.00041 0.06739 15 R15 0.00367 -0.00181 -0.00041 0.07060 16 R16 0.00437 -0.00196 0.00000 0.07913 17 A1 0.10832 0.10123 0.00004 0.08191 18 A2 -0.05586 -0.03846 0.00000 0.08259 19 A3 -0.01872 -0.02981 -0.00076 0.08320 20 A4 0.05538 0.01787 0.00000 0.08632 21 A5 0.00198 0.02167 -0.00094 0.09677 22 A6 -0.01732 -0.00991 0.00047 0.10037 23 A7 -0.02177 -0.05280 -0.00074 0.14574 24 A8 -0.01201 0.02334 0.00000 0.14677 25 A9 0.03746 0.02980 0.00000 0.16046 26 A10 -0.10484 -0.09147 0.00264 0.17475 27 A11 0.04349 0.02452 0.00000 0.19163 28 A12 0.02180 0.02975 0.00400 0.31881 29 A13 -0.04988 -0.02925 0.00000 0.36030 30 A14 -0.00399 0.00538 0.00000 0.36030 31 A15 0.02015 0.00857 0.00041 0.36030 32 A16 -0.10484 -0.09147 0.00061 0.36033 33 A17 -0.00399 0.00538 0.00008 0.36057 34 A18 -0.04988 -0.02925 0.00000 0.36058 35 A19 0.02180 0.02975 0.00000 0.36058 36 A20 0.04349 0.02452 0.00053 0.36077 37 A21 0.02015 0.00857 0.00000 0.36369 38 A22 -0.02177 -0.05280 0.00000 0.39304 39 A23 0.03746 0.02980 -0.00044 0.39908 40 A24 -0.01201 0.02334 0.00000 0.41446 41 A25 0.10832 0.10123 0.00595 0.42557 42 A26 0.00198 0.02167 0.00590 0.53960 43 A27 0.05538 0.01787 0.000001000.00000 44 A28 -0.01872 -0.02981 0.000001000.00000 45 A29 -0.05586 -0.03846 0.000001000.00000 46 A30 -0.01732 -0.00991 0.000001000.00000 47 D1 0.06399 0.06904 0.000001000.00000 48 D2 0.04540 0.06056 0.000001000.00000 49 D3 0.18284 0.14448 0.000001000.00000 50 D4 0.16425 0.13599 0.000001000.00000 51 D5 0.00409 -0.00616 0.000001000.00000 52 D6 -0.01450 -0.01465 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00188 0.00502 0.000001000.00000 55 D9 0.00740 0.00730 0.000001000.00000 56 D10 -0.00740 -0.00730 0.000001000.00000 57 D11 -0.00928 -0.00227 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00188 -0.00502 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00928 0.00227 0.000001000.00000 62 D16 0.04753 0.03182 0.000001000.00000 63 D17 0.16229 0.12054 0.000001000.00000 64 D18 -0.01220 -0.00596 0.000001000.00000 65 D19 0.05445 0.03877 0.000001000.00000 66 D20 0.16921 0.12749 0.000001000.00000 67 D21 -0.00528 0.00099 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00072 0.01462 0.000001000.00000 70 D24 0.01336 0.02045 0.000001000.00000 71 D25 -0.01336 -0.02045 0.000001000.00000 72 D26 -0.01264 -0.00583 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00072 -0.01462 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01264 0.00583 0.000001000.00000 77 D31 -0.04753 -0.03182 0.000001000.00000 78 D32 -0.05445 -0.03877 0.000001000.00000 79 D33 0.01220 0.00596 0.000001000.00000 80 D34 0.00528 -0.00099 0.000001000.00000 81 D35 -0.16229 -0.12054 0.000001000.00000 82 D36 -0.16921 -0.12749 0.000001000.00000 83 D37 -0.06399 -0.06904 0.000001000.00000 84 D38 -0.00409 0.00616 0.000001000.00000 85 D39 -0.18284 -0.14448 0.000001000.00000 86 D40 -0.04540 -0.06056 0.000001000.00000 87 D41 0.01450 0.01465 0.000001000.00000 88 D42 -0.16425 -0.13599 0.000001000.00000 RFO step: Lambda0=7.552033075D-08 Lambda=-5.49281833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01726795 RMS(Int)= 0.00021747 Iteration 2 RMS(Cart)= 0.00021164 RMS(Int)= 0.00004895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004895 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61320 0.00208 0.00000 0.00929 0.00928 2.62248 R2 3.97118 0.00170 0.00000 -0.04431 -0.04433 3.92685 R3 2.02962 0.00030 0.00000 0.00170 0.00170 2.03133 R4 2.03001 0.00044 0.00000 0.00205 0.00205 2.03206 R5 2.61455 -0.00019 0.00000 0.00219 0.00219 2.61675 R6 2.03789 -0.00177 0.00000 -0.00382 -0.00382 2.03407 R7 3.98234 0.00275 0.00000 -0.02204 -0.02201 3.96032 R8 2.02910 0.00034 0.00000 0.00174 0.00174 2.03084 R9 2.03009 0.00023 0.00000 0.00103 0.00103 2.03112 R10 2.61455 -0.00019 0.00000 0.00219 0.00219 2.61675 R11 2.03009 0.00023 0.00000 0.00103 0.00103 2.03112 R12 2.02910 0.00034 0.00000 0.00174 0.00174 2.03084 R13 2.61320 0.00208 0.00000 0.00929 0.00928 2.62248 R14 2.03789 -0.00177 0.00000 -0.00382 -0.00382 2.03407 R15 2.03001 0.00044 0.00000 0.00205 0.00205 2.03206 R16 2.02962 0.00030 0.00000 0.00170 0.00170 2.03133 A1 1.81159 -0.00066 0.00000 0.00468 0.00455 1.81614 A2 2.08740 0.00017 0.00000 -0.00205 -0.00204 2.08536 A3 2.06327 0.00026 0.00000 0.00082 0.00081 2.06408 A4 1.77107 0.00043 0.00000 0.00135 0.00144 1.77251 A5 1.61553 -0.00055 0.00000 0.00345 0.00345 1.61898 A6 1.99511 0.00000 0.00000 -0.00402 -0.00404 1.99107 A7 2.09451 0.00428 0.00000 0.01992 0.01976 2.11427 A8 2.05487 -0.00172 0.00000 -0.00412 -0.00418 2.05070 A9 2.05654 -0.00226 0.00000 -0.00684 -0.00693 2.04961 A10 1.80927 -0.00065 0.00000 0.00096 0.00084 1.81010 A11 2.08845 -0.00009 0.00000 -0.00048 -0.00052 2.08793 A12 2.06634 0.00036 0.00000 -0.00013 -0.00014 2.06620 A13 1.75051 0.00127 0.00000 0.01577 0.01579 1.76631 A14 1.62103 -0.00089 0.00000 -0.00701 -0.00696 1.61408 A15 2.00072 -0.00013 0.00000 -0.00485 -0.00483 1.99589 A16 1.80927 -0.00065 0.00000 0.00096 0.00084 1.81010 A17 1.62103 -0.00089 0.00000 -0.00701 -0.00696 1.61408 A18 1.75051 0.00127 0.00000 0.01577 0.01579 1.76631 A19 2.06634 0.00036 0.00000 -0.00013 -0.00014 2.06620 A20 2.08845 -0.00009 0.00000 -0.00048 -0.00052 2.08793 A21 2.00072 -0.00013 0.00000 -0.00485 -0.00483 1.99589 A22 2.09451 0.00428 0.00000 0.01992 0.01976 2.11427 A23 2.05654 -0.00226 0.00000 -0.00684 -0.00693 2.04961 A24 2.05487 -0.00172 0.00000 -0.00412 -0.00418 2.05070 A25 1.81159 -0.00066 0.00000 0.00468 0.00455 1.81614 A26 1.61553 -0.00055 0.00000 0.00345 0.00345 1.61898 A27 1.77107 0.00043 0.00000 0.00135 0.00144 1.77251 A28 2.06327 0.00026 0.00000 0.00082 0.00081 2.06408 A29 2.08740 0.00017 0.00000 -0.00205 -0.00204 2.08536 A30 1.99511 0.00000 0.00000 -0.00402 -0.00404 1.99107 D1 1.13438 -0.00099 0.00000 -0.01551 -0.01558 1.11881 D2 -1.58641 -0.00118 0.00000 -0.03689 -0.03695 -1.62336 D3 3.08966 -0.00084 0.00000 -0.01150 -0.01154 3.07812 D4 0.36887 -0.00104 0.00000 -0.03288 -0.03292 0.33595 D5 -0.62148 -0.00004 0.00000 -0.02267 -0.02267 -0.64415 D6 2.94091 -0.00023 0.00000 -0.04405 -0.04405 2.89686 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09247 0.00002 0.00000 -0.00283 -0.00282 -2.09529 D9 2.17587 0.00010 0.00000 0.00027 0.00028 2.17615 D10 -2.17587 -0.00010 0.00000 -0.00027 -0.00028 -2.17615 D11 2.01484 -0.00008 0.00000 -0.00310 -0.00310 2.01174 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09247 -0.00002 0.00000 0.00283 0.00282 2.09529 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01484 0.00008 0.00000 0.00310 0.00310 -2.01174 D16 -1.13317 0.00098 0.00000 0.01742 0.01742 -1.11575 D17 -3.06167 -0.00010 0.00000 -0.00264 -0.00260 -3.06427 D18 0.62894 -0.00034 0.00000 0.00961 0.00960 0.63854 D19 1.58723 0.00130 0.00000 0.03947 0.03943 1.62667 D20 -0.34127 0.00022 0.00000 0.01941 0.01941 -0.32186 D21 -2.93385 -0.00002 0.00000 0.03165 0.03161 -2.90224 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09694 -0.00003 0.00000 -0.00212 -0.00213 2.09481 D24 -2.16731 -0.00018 0.00000 -0.00642 -0.00646 -2.17377 D25 2.16731 0.00018 0.00000 0.00642 0.00646 2.17377 D26 -2.01894 0.00016 0.00000 0.00430 0.00434 -2.01461 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09694 0.00003 0.00000 0.00212 0.00213 -2.09481 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01894 -0.00016 0.00000 -0.00430 -0.00434 2.01461 D31 1.13317 -0.00098 0.00000 -0.01742 -0.01742 1.11575 D32 -1.58723 -0.00130 0.00000 -0.03947 -0.03943 -1.62667 D33 -0.62894 0.00034 0.00000 -0.00961 -0.00960 -0.63854 D34 2.93385 0.00002 0.00000 -0.03165 -0.03161 2.90224 D35 3.06167 0.00010 0.00000 0.00264 0.00260 3.06427 D36 0.34127 -0.00022 0.00000 -0.01941 -0.01941 0.32186 D37 -1.13438 0.00099 0.00000 0.01551 0.01558 -1.11881 D38 0.62148 0.00004 0.00000 0.02267 0.02267 0.64415 D39 -3.08966 0.00084 0.00000 0.01150 0.01154 -3.07812 D40 1.58641 0.00118 0.00000 0.03689 0.03695 1.62336 D41 -2.94091 0.00023 0.00000 0.04405 0.04405 -2.89686 D42 -0.36887 0.00104 0.00000 0.03288 0.03292 -0.33595 Item Value Threshold Converged? Maximum Force 0.004278 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.058766 0.001800 NO RMS Displacement 0.017226 0.001200 NO Predicted change in Energy=-2.817026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923313 1.801688 1.022587 2 6 0 -1.267816 1.666485 -0.193108 3 6 0 -0.777807 0.440268 -0.609929 4 6 0 0.690297 -0.017942 0.813701 5 6 0 0.660139 1.064751 1.676444 6 6 0 -0.467618 1.347351 2.434184 7 1 0 -2.241033 2.776061 1.346820 8 1 0 -0.821931 2.549167 -0.618151 9 1 0 1.343322 1.873369 1.481510 10 1 0 -1.034576 0.523841 2.830042 11 1 0 -0.483611 2.227552 3.051004 12 1 0 -2.562835 1.000826 1.348079 13 1 0 -0.212014 0.376194 -1.521353 14 1 0 -1.345174 -0.442503 -0.377425 15 1 0 0.188084 -0.921048 1.109387 16 1 0 1.548593 -0.173310 0.185919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387757 0.000000 3 C 2.414696 1.384724 0.000000 4 C 3.191495 2.772214 2.095712 0.000000 5 C 2.764928 2.752148 2.772214 1.384724 0.000000 6 C 2.077997 2.764928 3.191495 2.414696 1.387757 7 H 1.074931 2.132999 3.380212 4.084528 3.384381 8 H 2.112768 1.076384 2.109377 3.305614 3.108889 9 H 3.299492 3.108889 3.305614 2.109377 1.076384 10 H 2.385296 3.240289 3.450553 2.708200 2.120243 11 H 2.523604 3.384381 4.084528 3.380212 2.132999 12 H 1.075320 2.120243 2.708200 3.450553 3.240289 13 H 3.381155 2.131621 1.074672 2.534164 3.385361 14 H 2.707521 2.118440 1.074825 2.396283 3.242140 15 H 3.446567 3.242140 2.396283 1.074825 2.118440 16 H 4.081024 3.385361 2.534164 1.074672 2.131621 6 7 8 9 10 6 C 0.000000 7 H 2.523604 0.000000 8 H 3.299492 2.434428 0.000000 9 H 2.112768 3.698729 3.090890 0.000000 10 H 1.075320 2.954316 4.004647 3.048633 0.000000 11 H 1.074931 2.508712 3.698729 2.434428 1.804167 12 H 2.385296 1.804167 3.048633 4.004647 2.181583 13 H 4.081024 4.254727 2.430964 3.698350 4.430920 14 H 3.446567 3.759619 3.046608 4.005860 3.364243 15 H 2.707521 4.430080 4.005860 3.046608 2.557979 16 H 3.381155 4.940419 3.698350 2.430964 3.761671 11 12 13 14 15 11 H 0.000000 12 H 2.954316 0.000000 13 H 4.940419 3.761671 0.000000 14 H 4.430080 2.557979 1.806347 0.000000 15 H 3.759619 3.364243 2.960356 2.188720 0.000000 16 H 4.254727 4.430920 2.513259 2.960356 1.806347 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178604 -1.207480 -1.038999 2 6 0 -0.415803 0.000381 -1.376074 3 6 0 0.178604 1.207200 -1.047856 4 6 0 0.178604 1.207200 1.047856 5 6 0 -0.415803 0.000381 1.376074 6 6 0 0.178604 -1.207480 1.038999 7 1 0 -0.333788 -2.127563 -1.254356 8 1 0 -1.478778 0.000983 -1.545445 9 1 0 -1.478778 0.000983 1.545445 10 1 0 1.250254 -1.279580 1.090791 11 1 0 -0.333788 -2.127563 1.254356 12 1 0 1.250254 -1.279580 -1.090791 13 1 0 -0.336180 2.127163 -1.256629 14 1 0 1.250060 1.278397 -1.094360 15 1 0 1.250060 1.278397 1.094360 16 1 0 -0.336180 2.127163 1.256629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5267705 3.8719669 2.4239475 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.8803619350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972430 0.000000 0.000000 0.233196 Ang= 26.97 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602342464 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001088239 -0.000031573 -0.002410460 2 6 -0.001053972 -0.002587159 -0.001515666 3 6 -0.005517655 0.004187369 -0.002540391 4 6 0.003598317 0.001342181 0.006299430 5 6 0.000630484 -0.003112895 0.000117762 6 6 0.002264315 -0.001077939 0.000840536 7 1 0.000496784 -0.000078997 -0.000591835 8 1 -0.000028007 0.000062692 0.000155296 9 1 -0.000129117 0.000094250 0.000057249 10 1 0.000190483 0.000118410 -0.000234003 11 1 0.000548279 -0.000095069 -0.000541901 12 1 0.000262512 0.000095929 -0.000164156 13 1 -0.000159922 0.000530354 0.000285335 14 1 0.000654010 -0.000170345 0.000542309 15 1 -0.000556208 0.000207376 -0.000631247 16 1 -0.000112066 0.000515418 0.000331742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299430 RMS 0.001748875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005867171 RMS 0.001046502 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19704 0.00608 0.01027 0.01406 0.02082 Eigenvalues --- 0.02929 0.04213 0.04838 0.05364 0.06191 Eigenvalues --- 0.06205 0.06521 0.06755 0.06761 0.07071 Eigenvalues --- 0.07892 0.08193 0.08272 0.08333 0.08669 Eigenvalues --- 0.09763 0.10083 0.14812 0.14838 0.16082 Eigenvalues --- 0.18375 0.19312 0.31785 0.36030 0.36030 Eigenvalues --- 0.36031 0.36037 0.36057 0.36058 0.36058 Eigenvalues --- 0.36091 0.36369 0.39243 0.39960 0.41499 Eigenvalues --- 0.42901 0.539571000.000001000.000001000.00000 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 R2 R13 R1 R10 1 0.61135 -0.53831 0.17384 0.17384 -0.17186 R5 D3 D39 D20 D36 1 -0.17186 0.13659 -0.13659 0.13575 -0.13575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06538 0.17384 0.00278 -0.19704 2 R2 -0.56058 -0.53831 0.00000 0.00608 3 R3 0.00433 -0.00150 -0.00026 0.01027 4 R4 0.00363 -0.00123 0.00000 0.01406 5 R5 -0.06298 -0.17186 0.00000 0.02082 6 R6 0.00002 0.03041 0.00009 0.02929 7 R7 0.58457 0.61135 0.00000 0.04213 8 R8 -0.00390 -0.00208 -0.00076 0.04838 9 R9 -0.00320 0.00131 0.00000 0.05364 10 R10 -0.06298 -0.17186 -0.00115 0.06191 11 R11 -0.00320 0.00131 0.00000 0.06205 12 R12 -0.00390 -0.00208 0.00000 0.06521 13 R13 0.06538 0.17384 0.00000 0.06755 14 R14 0.00002 0.03041 0.00016 0.06761 15 R15 0.00363 -0.00123 0.00095 0.07071 16 R16 0.00433 -0.00150 0.00000 0.07892 17 A1 0.10829 0.10699 0.00049 0.08193 18 A2 -0.05649 -0.04187 0.00000 0.08272 19 A3 -0.01949 -0.03111 0.00029 0.08333 20 A4 0.05634 0.02095 0.00000 0.08669 21 A5 0.00097 0.02459 0.00076 0.09763 22 A6 -0.01758 -0.01327 0.00120 0.10083 23 A7 -0.02209 -0.04806 0.00097 0.14812 24 A8 -0.01187 0.02331 0.00000 0.14838 25 A9 0.03727 0.02860 0.00000 0.16082 26 A10 -0.10475 -0.08642 -0.00457 0.18375 27 A11 0.04505 0.02320 0.00000 0.19312 28 A12 0.02169 0.02901 0.00094 0.31785 29 A13 -0.05100 -0.02076 0.00000 0.36030 30 A14 -0.00305 0.00297 0.00000 0.36030 31 A15 0.02057 0.00587 -0.00005 0.36031 32 A16 -0.10475 -0.08642 -0.00022 0.36037 33 A17 -0.00305 0.00297 -0.00007 0.36057 34 A18 -0.05100 -0.02076 0.00000 0.36058 35 A19 0.02169 0.02901 0.00000 0.36058 36 A20 0.04505 0.02320 -0.00068 0.36091 37 A21 0.02057 0.00587 0.00000 0.36369 38 A22 -0.02209 -0.04806 0.00000 0.39243 39 A23 0.03727 0.02860 -0.00156 0.39960 40 A24 -0.01187 0.02331 0.00000 0.41499 41 A25 0.10829 0.10699 -0.00281 0.42901 42 A26 0.00097 0.02459 0.00707 0.53957 43 A27 0.05634 0.02095 0.000001000.00000 44 A28 -0.01949 -0.03111 0.000001000.00000 45 A29 -0.05649 -0.04187 0.000001000.00000 46 A30 -0.01758 -0.01327 0.000001000.00000 47 D1 0.06299 0.05502 0.000001000.00000 48 D2 0.04522 0.03723 0.000001000.00000 49 D3 0.18251 0.13659 0.000001000.00000 50 D4 0.16474 0.11879 0.000001000.00000 51 D5 0.00426 -0.02688 0.000001000.00000 52 D6 -0.01351 -0.04468 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00156 0.00341 0.000001000.00000 55 D9 0.00789 0.00784 0.000001000.00000 56 D10 -0.00789 -0.00784 0.000001000.00000 57 D11 -0.00945 -0.00443 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00156 -0.00341 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00945 0.00443 0.000001000.00000 62 D16 0.04514 0.04325 0.000001000.00000 63 D17 0.16112 0.11911 0.000001000.00000 64 D18 -0.01324 0.00548 0.000001000.00000 65 D19 0.05213 0.05989 0.000001000.00000 66 D20 0.16811 0.13575 0.000001000.00000 67 D21 -0.00625 0.02212 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00176 0.01478 0.000001000.00000 70 D24 0.01495 0.01858 0.000001000.00000 71 D25 -0.01495 -0.01858 0.000001000.00000 72 D26 -0.01319 -0.00380 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00176 -0.01478 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01319 0.00380 0.000001000.00000 77 D31 -0.04514 -0.04325 0.000001000.00000 78 D32 -0.05213 -0.05989 0.000001000.00000 79 D33 0.01324 -0.00548 0.000001000.00000 80 D34 0.00625 -0.02212 0.000001000.00000 81 D35 -0.16112 -0.11911 0.000001000.00000 82 D36 -0.16811 -0.13575 0.000001000.00000 83 D37 -0.06299 -0.05502 0.000001000.00000 84 D38 -0.00426 0.02688 0.000001000.00000 85 D39 -0.18251 -0.13659 0.000001000.00000 86 D40 -0.04522 -0.03723 0.000001000.00000 87 D41 0.01351 0.04468 0.000001000.00000 88 D42 -0.16474 -0.11879 0.000001000.00000 RFO step: Lambda0=3.907473349D-05 Lambda=-3.17684907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762088 RMS(Int)= 0.00001824 Iteration 2 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62248 -0.00181 0.00000 -0.00594 -0.00594 2.61654 R2 3.92685 0.00332 0.00000 0.02907 0.02907 3.95591 R3 2.03133 -0.00040 0.00000 -0.00088 -0.00088 2.03044 R4 2.03206 -0.00028 0.00000 -0.00055 -0.00055 2.03151 R5 2.61675 -0.00390 0.00000 -0.00309 -0.00309 2.61366 R6 2.03407 -0.00002 0.00000 0.00201 0.00201 2.03608 R7 3.96032 0.00587 0.00000 0.01038 0.01039 3.97071 R8 2.03084 -0.00036 0.00000 -0.00085 -0.00085 2.02999 R9 2.03112 -0.00009 0.00000 -0.00024 -0.00024 2.03089 R10 2.61675 -0.00390 0.00000 -0.00309 -0.00309 2.61366 R11 2.03112 -0.00009 0.00000 -0.00024 -0.00024 2.03089 R12 2.03084 -0.00036 0.00000 -0.00085 -0.00085 2.02999 R13 2.62248 -0.00181 0.00000 -0.00594 -0.00594 2.61654 R14 2.03407 -0.00002 0.00000 0.00201 0.00201 2.03608 R15 2.03206 -0.00028 0.00000 -0.00055 -0.00055 2.03151 R16 2.03133 -0.00040 0.00000 -0.00088 -0.00088 2.03044 A1 1.81614 0.00077 0.00000 0.00205 0.00206 1.81820 A2 2.08536 -0.00055 0.00000 -0.00472 -0.00473 2.08063 A3 2.06408 0.00003 0.00000 0.00263 0.00262 2.06670 A4 1.77251 0.00014 0.00000 -0.00492 -0.00493 1.76758 A5 1.61898 -0.00057 0.00000 0.00416 0.00415 1.62313 A6 1.99107 0.00034 0.00000 0.00174 0.00175 1.99282 A7 2.11427 -0.00087 0.00000 -0.00823 -0.00822 2.10605 A8 2.05070 0.00021 0.00000 0.00210 0.00210 2.05280 A9 2.04961 0.00045 0.00000 0.00561 0.00560 2.05521 A10 1.81010 0.00046 0.00000 0.00545 0.00546 1.81556 A11 2.08793 -0.00047 0.00000 -0.00277 -0.00277 2.08516 A12 2.06620 0.00038 0.00000 0.00172 0.00172 2.06792 A13 1.76631 0.00032 0.00000 -0.00013 -0.00013 1.76617 A14 1.61408 -0.00106 0.00000 -0.00462 -0.00462 1.60945 A15 1.99589 0.00024 0.00000 0.00058 0.00058 1.99647 A16 1.81010 0.00046 0.00000 0.00545 0.00546 1.81556 A17 1.61408 -0.00106 0.00000 -0.00462 -0.00462 1.60945 A18 1.76631 0.00032 0.00000 -0.00013 -0.00013 1.76617 A19 2.06620 0.00038 0.00000 0.00172 0.00172 2.06792 A20 2.08793 -0.00047 0.00000 -0.00277 -0.00277 2.08516 A21 1.99589 0.00024 0.00000 0.00058 0.00058 1.99647 A22 2.11427 -0.00087 0.00000 -0.00823 -0.00822 2.10605 A23 2.04961 0.00045 0.00000 0.00561 0.00560 2.05521 A24 2.05070 0.00021 0.00000 0.00210 0.00210 2.05280 A25 1.81614 0.00077 0.00000 0.00205 0.00206 1.81820 A26 1.61898 -0.00057 0.00000 0.00416 0.00415 1.62313 A27 1.77251 0.00014 0.00000 -0.00492 -0.00493 1.76758 A28 2.06408 0.00003 0.00000 0.00263 0.00262 2.06670 A29 2.08536 -0.00055 0.00000 -0.00472 -0.00473 2.08063 A30 1.99107 0.00034 0.00000 0.00174 0.00175 1.99282 D1 1.11881 -0.00071 0.00000 -0.00401 -0.00401 1.11480 D2 -1.62336 -0.00024 0.00000 -0.00391 -0.00392 -1.62728 D3 3.07812 -0.00027 0.00000 -0.01109 -0.01108 3.06704 D4 0.33595 0.00021 0.00000 -0.01099 -0.01099 0.32496 D5 -0.64415 -0.00051 0.00000 -0.01114 -0.01114 -0.65530 D6 2.89686 -0.00003 0.00000 -0.01104 -0.01105 2.88581 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09529 -0.00001 0.00000 -0.00450 -0.00450 -2.09980 D9 2.17615 -0.00023 0.00000 -0.00659 -0.00659 2.16956 D10 -2.17615 0.00023 0.00000 0.00659 0.00659 -2.16956 D11 2.01174 0.00023 0.00000 0.00209 0.00208 2.01383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09529 0.00001 0.00000 0.00450 0.00450 2.09980 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01174 -0.00023 0.00000 -0.00209 -0.00208 -2.01383 D16 -1.11575 0.00087 0.00000 0.00231 0.00230 -1.11345 D17 -3.06427 0.00038 0.00000 -0.00004 -0.00004 -3.06432 D18 0.63854 0.00002 0.00000 0.00065 0.00065 0.63919 D19 1.62667 0.00035 0.00000 0.00145 0.00143 1.62810 D20 -0.32186 -0.00014 0.00000 -0.00091 -0.00091 -0.32277 D21 -2.90224 -0.00051 0.00000 -0.00021 -0.00021 -2.90245 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09481 0.00016 0.00000 0.00142 0.00141 2.09622 D24 -2.17377 0.00020 0.00000 0.00089 0.00089 -2.17288 D25 2.17377 -0.00020 0.00000 -0.00089 -0.00089 2.17288 D26 -2.01461 -0.00004 0.00000 0.00053 0.00052 -2.01408 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09481 -0.00016 0.00000 -0.00142 -0.00141 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01461 0.00004 0.00000 -0.00053 -0.00052 2.01408 D31 1.11575 -0.00087 0.00000 -0.00231 -0.00230 1.11345 D32 -1.62667 -0.00035 0.00000 -0.00145 -0.00143 -1.62810 D33 -0.63854 -0.00002 0.00000 -0.00065 -0.00065 -0.63919 D34 2.90224 0.00051 0.00000 0.00021 0.00021 2.90245 D35 3.06427 -0.00038 0.00000 0.00004 0.00004 3.06432 D36 0.32186 0.00014 0.00000 0.00091 0.00091 0.32277 D37 -1.11881 0.00071 0.00000 0.00401 0.00401 -1.11480 D38 0.64415 0.00051 0.00000 0.01114 0.01114 0.65530 D39 -3.07812 0.00027 0.00000 0.01109 0.01108 -3.06704 D40 1.62336 0.00024 0.00000 0.00391 0.00392 1.62728 D41 -2.89686 0.00003 0.00000 0.01104 0.01105 -2.88581 D42 -0.33595 -0.00021 0.00000 0.01099 0.01099 -0.32496 Item Value Threshold Converged? Maximum Force 0.005867 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.021825 0.001800 NO RMS Displacement 0.007621 0.001200 NO Predicted change in Energy=-1.397365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.926961 1.799060 1.014182 2 6 0 -1.274083 1.669485 -0.199949 3 6 0 -0.781780 0.443372 -0.608879 4 6 0 0.690175 -0.016040 0.818485 5 6 0 0.667453 1.063512 1.682771 6 6 0 -0.460492 1.341360 2.436228 7 1 0 -2.238852 2.774134 1.340412 8 1 0 -0.832960 2.554963 -0.626830 9 1 0 1.353153 1.872654 1.493059 10 1 0 -1.024497 0.517891 2.835587 11 1 0 -0.478063 2.224574 3.047861 12 1 0 -2.569748 1.000180 1.337146 13 1 0 -0.216394 0.378078 -1.519941 14 1 0 -1.346069 -0.440185 -0.372487 15 1 0 0.184078 -0.917760 1.111308 16 1 0 1.547745 -0.172528 0.190757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384614 0.000000 3 C 2.404924 1.383090 0.000000 4 C 3.190969 2.781458 2.101209 0.000000 5 C 2.778314 2.771534 2.781458 1.383090 0.000000 6 C 2.093379 2.778314 3.190969 2.404924 1.384614 7 H 1.074464 2.126909 3.369755 4.078808 3.389697 8 H 2.112143 1.077445 2.112288 3.319478 3.132080 9 H 3.315704 3.132080 3.319478 2.112288 1.077445 10 H 2.402779 3.256216 3.453811 2.700719 2.118816 11 H 2.533026 3.389697 4.078808 3.369755 2.126909 12 H 1.075030 2.118816 2.700719 3.453811 3.256216 13 H 3.371499 2.128101 1.074224 2.538786 3.392399 14 H 2.697129 2.117937 1.074698 2.396791 3.246454 15 H 3.441951 3.246454 2.396791 1.074698 2.117937 16 H 4.079064 3.392399 2.538786 1.074224 2.128101 6 7 8 9 10 6 C 0.000000 7 H 2.533026 0.000000 8 H 3.315704 2.427882 0.000000 9 H 2.112143 3.706544 3.120668 0.000000 10 H 1.075030 2.966620 4.021775 3.048112 0.000000 11 H 1.074464 2.513519 3.706544 2.427882 1.804554 12 H 2.402779 1.804554 3.048112 4.021775 2.205839 13 H 4.079064 4.244177 2.432412 3.711524 4.432065 14 H 3.441951 3.750058 3.049407 4.014386 3.363489 15 H 2.697129 4.421896 4.014386 3.049407 2.548507 16 H 3.371499 4.933846 3.711524 2.432412 3.753429 11 12 13 14 15 11 H 0.000000 12 H 2.966620 0.000000 13 H 4.933846 3.753429 0.000000 14 H 4.421896 2.548507 1.806203 0.000000 15 H 3.750058 3.363489 2.960244 2.184280 0.000000 16 H 4.244177 4.432065 2.518301 2.960244 1.806203 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694857 -0.997547 -1.046689 2 6 0 -0.373708 -0.184926 -1.385767 3 6 0 -0.373708 1.156940 -1.050604 4 6 0 -0.373708 1.156940 1.050604 5 6 0 -0.373708 -0.184926 1.385767 6 6 0 0.694857 -0.997547 1.046689 7 1 0 0.640708 -2.049882 -1.256760 8 1 0 -1.325628 -0.658489 -1.560334 9 1 0 -1.325628 -0.658489 1.560334 10 1 0 1.687138 -0.587783 1.102920 11 1 0 0.640708 -2.049882 1.256760 12 1 0 1.687138 -0.587783 -1.102920 13 1 0 -1.242194 1.753762 -1.259151 14 1 0 0.555330 1.695588 -1.092140 15 1 0 0.555330 1.695588 1.092140 16 1 0 -1.242194 1.753762 1.259151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535243 3.8315846 2.4167119 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.7444324834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973662 0.000000 0.000000 -0.227996 Ang= -26.36 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602467408 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002481918 0.002097394 -0.000747590 2 6 0.000957485 -0.001928801 0.000143010 3 6 -0.002959955 0.002072247 -0.003967206 4 6 0.004355733 -0.000211054 0.003126868 5 6 -0.000709221 -0.001408605 -0.001473207 6 6 0.001308037 0.000914510 0.002927556 7 1 -0.000085501 0.000051100 0.000054956 8 1 -0.000158872 -0.000890273 0.000351493 9 1 -0.000610191 -0.000749412 -0.000086154 10 1 -0.000664646 0.000156000 -0.000946771 11 1 -0.000038235 0.000036348 0.000100791 12 1 0.000936561 -0.000343753 0.000605931 13 1 0.000066511 0.000006315 -0.000093811 14 1 0.000436972 -0.000037787 0.000464125 15 1 -0.000445211 0.000237551 -0.000391333 16 1 0.000092451 -0.000001781 -0.000068657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355733 RMS 0.001403974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003492208 RMS 0.000673925 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18524 0.00603 0.01375 0.01401 0.02084 Eigenvalues --- 0.03227 0.04244 0.04360 0.05368 0.05685 Eigenvalues --- 0.06197 0.06518 0.06763 0.06782 0.07199 Eigenvalues --- 0.07899 0.08184 0.08287 0.08672 0.08698 Eigenvalues --- 0.09704 0.09902 0.14772 0.14815 0.16131 Eigenvalues --- 0.18891 0.19280 0.32064 0.36030 0.36030 Eigenvalues --- 0.36031 0.36036 0.36057 0.36058 0.36058 Eigenvalues --- 0.36110 0.36369 0.39304 0.39818 0.41498 Eigenvalues --- 0.45613 0.517581000.000001000.000001000.00000 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 R2 R5 R10 R13 1 0.61858 -0.51945 -0.17107 -0.17107 0.16913 R1 D36 D20 D17 D35 1 0.16913 -0.14750 0.14750 0.11994 -0.11994 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.16913 0.00153 -0.18524 2 R2 -0.56223 -0.51945 0.00000 0.00603 3 R3 0.00433 -0.00211 -0.00067 0.01375 4 R4 0.00362 -0.00080 0.00000 0.01401 5 R5 -0.06303 -0.17107 0.00000 0.02084 6 R6 -0.00002 0.03548 0.00074 0.03227 7 R7 0.58250 0.61858 0.00000 0.04244 8 R8 -0.00391 -0.00283 -0.00069 0.04360 9 R9 -0.00322 0.00159 0.00000 0.05368 10 R10 -0.06303 -0.17107 0.00059 0.05685 11 R11 -0.00322 0.00159 0.00000 0.06197 12 R12 -0.00391 -0.00283 0.00000 0.06518 13 R13 0.06540 0.16913 0.00000 0.06763 14 R14 -0.00002 0.03548 -0.00016 0.06782 15 R15 0.00362 -0.00080 0.00014 0.07199 16 R16 0.00433 -0.00211 0.00000 0.07899 17 A1 0.10937 0.11481 0.00022 0.08184 18 A2 -0.05611 -0.05516 0.00000 0.08287 19 A3 -0.01991 -0.02516 0.00000 0.08672 20 A4 0.05658 0.00825 -0.00064 0.08698 21 A5 -0.00008 0.04172 0.00026 0.09704 22 A6 -0.01775 -0.01190 0.00030 0.09902 23 A7 -0.02227 -0.06560 0.00010 0.14772 24 A8 -0.01203 0.02992 0.00000 0.14815 25 A9 0.03732 0.04292 0.00000 0.16131 26 A10 -0.10396 -0.07686 0.00012 0.18891 27 A11 0.04530 0.01921 0.00000 0.19280 28 A12 0.02166 0.03258 0.00238 0.32064 29 A13 -0.05101 -0.01918 0.00000 0.36030 30 A14 -0.00386 -0.00708 0.00000 0.36030 31 A15 0.02044 0.00553 -0.00006 0.36031 32 A16 -0.10396 -0.07686 -0.00019 0.36036 33 A17 -0.00386 -0.00708 0.00002 0.36057 34 A18 -0.05101 -0.01918 0.00000 0.36058 35 A19 0.02166 0.03258 0.00000 0.36058 36 A20 0.04530 0.01921 0.00012 0.36110 37 A21 0.02044 0.00553 0.00000 0.36369 38 A22 -0.02227 -0.06560 0.00000 0.39304 39 A23 0.03732 0.04292 -0.00071 0.39818 40 A24 -0.01203 0.02992 0.00000 0.41498 41 A25 0.10937 0.11481 0.00331 0.45613 42 A26 -0.00008 0.04172 -0.00423 0.51758 43 A27 0.05658 0.00825 0.000001000.00000 44 A28 -0.01991 -0.02516 0.000001000.00000 45 A29 -0.05611 -0.05516 0.000001000.00000 46 A30 -0.01775 -0.01190 0.000001000.00000 47 D1 0.06167 0.04707 0.000001000.00000 48 D2 0.04474 0.01663 0.000001000.00000 49 D3 0.18143 0.11078 0.000001000.00000 50 D4 0.16449 0.08034 0.000001000.00000 51 D5 0.00314 -0.06276 0.000001000.00000 52 D6 -0.01380 -0.09320 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00180 -0.01093 0.000001000.00000 55 D9 0.00789 -0.01017 0.000001000.00000 56 D10 -0.00789 0.01017 0.000001000.00000 57 D11 -0.00969 -0.00076 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00180 0.01093 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00969 0.00076 0.000001000.00000 62 D16 0.04743 0.05101 0.000001000.00000 63 D17 0.16245 0.11994 0.000001000.00000 64 D18 -0.01164 0.00818 0.000001000.00000 65 D19 0.05343 0.07857 0.000001000.00000 66 D20 0.16845 0.14750 0.000001000.00000 67 D21 -0.00564 0.03573 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00180 0.01737 0.000001000.00000 70 D24 0.01493 0.01875 0.000001000.00000 71 D25 -0.01493 -0.01875 0.000001000.00000 72 D26 -0.01313 -0.00138 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00180 -0.01737 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01313 0.00138 0.000001000.00000 77 D31 -0.04743 -0.05101 0.000001000.00000 78 D32 -0.05343 -0.07857 0.000001000.00000 79 D33 0.01164 -0.00818 0.000001000.00000 80 D34 0.00564 -0.03573 0.000001000.00000 81 D35 -0.16245 -0.11994 0.000001000.00000 82 D36 -0.16845 -0.14750 0.000001000.00000 83 D37 -0.06167 -0.04707 0.000001000.00000 84 D38 -0.00314 0.06276 0.000001000.00000 85 D39 -0.18143 -0.11078 0.000001000.00000 86 D40 -0.04474 -0.01663 0.000001000.00000 87 D41 0.01380 0.09320 0.000001000.00000 88 D42 -0.16449 -0.08034 0.000001000.00000 RFO step: Lambda0=1.268726396D-05 Lambda=-1.51269793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489629 RMS(Int)= 0.00003274 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00001813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001813 ClnCor: largest displacement from symmetrization is 3.91D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61654 0.00116 0.00000 0.00113 0.00113 2.61767 R2 3.95591 0.00120 0.00000 0.02272 0.02273 3.97864 R3 2.03044 0.00009 0.00000 0.00020 0.00020 2.03065 R4 2.03151 -0.00012 0.00000 -0.00062 -0.00062 2.03089 R5 2.61366 -0.00077 0.00000 0.00096 0.00096 2.61462 R6 2.03608 -0.00094 0.00000 -0.00063 -0.00063 2.03545 R7 3.97071 0.00349 0.00000 0.01417 0.01416 3.98487 R8 2.02999 0.00011 0.00000 0.00028 0.00028 2.03027 R9 2.03089 -0.00010 0.00000 -0.00052 -0.00052 2.03036 R10 2.61366 -0.00077 0.00000 0.00096 0.00096 2.61462 R11 2.03089 -0.00010 0.00000 -0.00052 -0.00052 2.03036 R12 2.02999 0.00011 0.00000 0.00028 0.00028 2.03027 R13 2.61654 0.00116 0.00000 0.00113 0.00113 2.61767 R14 2.03608 -0.00094 0.00000 -0.00063 -0.00063 2.03545 R15 2.03151 -0.00012 0.00000 -0.00062 -0.00062 2.03089 R16 2.03044 0.00009 0.00000 0.00020 0.00020 2.03065 A1 1.81820 -0.00027 0.00000 -0.00487 -0.00485 1.81335 A2 2.08063 0.00013 0.00000 0.00027 0.00020 2.08083 A3 2.06670 0.00018 0.00000 0.00566 0.00563 2.07233 A4 1.76758 0.00028 0.00000 -0.00921 -0.00923 1.75834 A5 1.62313 -0.00075 0.00000 -0.00137 -0.00136 1.62177 A6 1.99282 0.00010 0.00000 0.00294 0.00290 1.99571 A7 2.10605 0.00216 0.00000 0.00669 0.00667 2.11272 A8 2.05280 -0.00091 0.00000 -0.00145 -0.00148 2.05132 A9 2.05521 -0.00115 0.00000 -0.00058 -0.00061 2.05459 A10 1.81556 -0.00054 0.00000 -0.00316 -0.00315 1.81241 A11 2.08516 0.00009 0.00000 0.00200 0.00199 2.08715 A12 2.06792 0.00017 0.00000 0.00107 0.00106 2.06898 A13 1.76617 0.00048 0.00000 -0.00007 -0.00008 1.76610 A14 1.60945 -0.00046 0.00000 -0.00325 -0.00326 1.60619 A15 1.99647 0.00003 0.00000 0.00038 0.00038 1.99684 A16 1.81556 -0.00054 0.00000 -0.00316 -0.00315 1.81241 A17 1.60945 -0.00046 0.00000 -0.00325 -0.00326 1.60619 A18 1.76617 0.00048 0.00000 -0.00007 -0.00008 1.76610 A19 2.06792 0.00017 0.00000 0.00107 0.00106 2.06898 A20 2.08516 0.00009 0.00000 0.00200 0.00199 2.08715 A21 1.99647 0.00003 0.00000 0.00038 0.00038 1.99684 A22 2.10605 0.00216 0.00000 0.00669 0.00667 2.11272 A23 2.05521 -0.00115 0.00000 -0.00058 -0.00061 2.05459 A24 2.05280 -0.00091 0.00000 -0.00145 -0.00148 2.05132 A25 1.81820 -0.00027 0.00000 -0.00487 -0.00485 1.81335 A26 1.62313 -0.00075 0.00000 -0.00137 -0.00136 1.62177 A27 1.76758 0.00028 0.00000 -0.00921 -0.00923 1.75834 A28 2.06670 0.00018 0.00000 0.00566 0.00563 2.07233 A29 2.08063 0.00013 0.00000 0.00027 0.00020 2.08083 A30 1.99282 0.00010 0.00000 0.00294 0.00290 1.99571 D1 1.11480 -0.00032 0.00000 0.00409 0.00410 1.11890 D2 -1.62728 -0.00030 0.00000 -0.00857 -0.00857 -1.63585 D3 3.06704 -0.00010 0.00000 -0.01070 -0.01070 3.05634 D4 0.32496 -0.00007 0.00000 -0.02336 -0.02336 0.30160 D5 -0.65530 0.00067 0.00000 0.00659 0.00661 -0.64869 D6 2.88581 0.00070 0.00000 -0.00607 -0.00606 2.87975 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09980 0.00011 0.00000 -0.00449 -0.00448 -2.10428 D9 2.16956 0.00015 0.00000 -0.00578 -0.00575 2.16381 D10 -2.16956 -0.00015 0.00000 0.00578 0.00575 -2.16381 D11 2.01383 -0.00004 0.00000 0.00128 0.00127 2.01510 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09980 -0.00011 0.00000 0.00449 0.00448 2.10428 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01383 0.00004 0.00000 -0.00128 -0.00127 -2.01510 D16 -1.11345 0.00046 0.00000 -0.00497 -0.00497 -1.11842 D17 -3.06432 0.00020 0.00000 -0.00362 -0.00362 -3.06794 D18 0.63919 -0.00036 0.00000 -0.01035 -0.01036 0.62883 D19 1.62810 0.00048 0.00000 0.00752 0.00753 1.63563 D20 -0.32277 0.00022 0.00000 0.00887 0.00888 -0.31389 D21 -2.90245 -0.00033 0.00000 0.00213 0.00214 -2.90031 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00007 0.00000 -0.00049 -0.00048 2.09574 D24 -2.17288 -0.00009 0.00000 -0.00088 -0.00088 -2.17376 D25 2.17288 0.00009 0.00000 0.00088 0.00088 2.17376 D26 -2.01408 0.00002 0.00000 0.00039 0.00039 -2.01369 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00007 0.00000 0.00049 0.00048 -2.09574 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01408 -0.00002 0.00000 -0.00039 -0.00039 2.01369 D31 1.11345 -0.00046 0.00000 0.00497 0.00497 1.11842 D32 -1.62810 -0.00048 0.00000 -0.00752 -0.00753 -1.63563 D33 -0.63919 0.00036 0.00000 0.01035 0.01036 -0.62883 D34 2.90245 0.00033 0.00000 -0.00213 -0.00214 2.90031 D35 3.06432 -0.00020 0.00000 0.00362 0.00362 3.06794 D36 0.32277 -0.00022 0.00000 -0.00887 -0.00888 0.31389 D37 -1.11480 0.00032 0.00000 -0.00409 -0.00410 -1.11890 D38 0.65530 -0.00067 0.00000 -0.00659 -0.00661 0.64869 D39 -3.06704 0.00010 0.00000 0.01070 0.01070 -3.05634 D40 1.62728 0.00030 0.00000 0.00857 0.00857 1.63585 D41 -2.88581 -0.00070 0.00000 0.00607 0.00606 -2.87975 D42 -0.32496 0.00007 0.00000 0.02336 0.02336 -0.30160 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.016607 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-6.967437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933343 1.799942 1.012196 2 6 0 -1.274821 1.667598 -0.199270 3 6 0 -0.782491 0.442820 -0.613840 4 6 0 0.694714 -0.018231 0.818616 5 6 0 0.666214 1.061781 1.682966 6 6 0 -0.458449 1.339613 2.442410 7 1 0 -2.233915 2.777529 1.341869 8 1 0 -0.838772 2.554106 -0.628379 9 1 0 1.354257 1.869639 1.498216 10 1 0 -1.025830 0.520172 2.844375 11 1 0 -0.478318 2.229590 3.044283 12 1 0 -2.577439 1.004445 1.339769 13 1 0 -0.216488 0.379488 -1.524833 14 1 0 -1.342961 -0.442665 -0.376837 15 1 0 0.187516 -0.920342 1.107278 16 1 0 1.552831 -0.172734 0.190888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385213 0.000000 3 C 2.410442 1.383597 0.000000 4 C 3.201548 2.785171 2.108704 0.000000 5 C 2.784333 2.770820 2.785171 1.383597 0.000000 6 C 2.105405 2.784333 3.201548 2.410442 1.385213 7 H 1.074572 2.127655 3.373766 4.082516 3.386870 8 H 2.111476 1.077111 2.112086 3.326002 3.135974 9 H 3.324061 3.135974 3.326002 2.112086 1.077111 10 H 2.412109 3.262262 3.467628 2.711798 2.122552 11 H 2.535956 3.386870 4.082516 3.373766 2.127655 12 H 1.074700 2.122552 2.711798 3.467628 3.262262 13 H 3.376654 2.129886 1.074373 2.545628 3.396272 14 H 2.703192 2.118816 1.074421 2.400286 3.246988 15 H 3.450657 3.246988 2.400286 1.074421 2.118816 16 H 4.088937 3.396272 2.545628 1.074373 2.129886 6 7 8 9 10 6 C 0.000000 7 H 2.535956 0.000000 8 H 3.324061 2.424504 0.000000 9 H 2.111476 3.704549 3.130539 0.000000 10 H 1.074700 2.968612 4.028883 3.049265 0.000000 11 H 1.074572 2.506107 3.704549 2.424504 1.806057 12 H 2.412109 1.806057 3.049265 4.028883 2.214915 13 H 4.088937 4.247186 2.433070 3.718416 4.445762 14 H 3.450657 3.757313 3.049281 4.017158 3.376956 15 H 2.703192 4.426355 4.017158 3.049281 2.562186 16 H 3.376654 4.936421 3.718416 2.433070 3.764386 11 12 13 14 15 11 H 0.000000 12 H 2.968612 0.000000 13 H 4.936421 3.764386 0.000000 14 H 4.426355 2.562186 1.806314 0.000000 15 H 3.757313 3.376956 2.963239 2.184750 0.000000 16 H 4.247186 4.445762 2.525695 2.963239 1.806314 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694333 -1.001163 -1.052702 2 6 0 -0.373030 -0.183327 -1.385410 3 6 0 -0.373030 1.160079 -1.054352 4 6 0 -0.373030 1.160079 1.054352 5 6 0 -0.373030 -0.183327 1.385410 6 6 0 0.694333 -1.001163 1.052702 7 1 0 0.630194 -2.054941 -1.253054 8 1 0 -1.324523 -0.655005 -1.565270 9 1 0 -1.324523 -0.655005 1.565270 10 1 0 1.689669 -0.599553 1.107457 11 1 0 0.630194 -2.054941 1.253054 12 1 0 1.689669 -0.599553 -1.107457 13 1 0 -1.241125 1.757756 -1.262848 14 1 0 0.556141 1.698203 -1.092375 15 1 0 0.556141 1.698203 1.092375 16 1 0 -1.241125 1.757756 1.262848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379785 3.8175167 2.4059434 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.4254267910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001182 Ang= 0.14 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602555390 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000549397 0.001835721 -0.001686950 2 6 -0.000623660 -0.001829294 0.000331219 3 6 -0.002604713 0.002246718 -0.002515230 4 6 0.003033848 0.000486866 0.002952521 5 6 -0.000887154 -0.001747055 0.000075707 6 6 0.002157706 0.000990807 0.000938146 7 1 -0.000543484 -0.000173044 -0.000395990 8 1 0.000344660 -0.000739843 0.000539359 9 1 -0.000733584 -0.000403312 -0.000506221 10 1 -0.000701673 -0.000018261 -0.001132703 11 1 0.000313807 -0.000440613 0.000435331 12 1 0.001059454 -0.000567927 0.000575074 13 1 -0.000080174 0.000238627 0.000050246 14 1 0.000246180 -0.000152300 0.000434478 15 1 -0.000455606 0.000066734 -0.000246049 16 1 0.000023792 0.000206178 0.000151062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033848 RMS 0.001156044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768504 RMS 0.000569727 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17912 0.00603 0.01407 0.01408 0.02073 Eigenvalues --- 0.02344 0.04219 0.04625 0.05370 0.05523 Eigenvalues --- 0.06209 0.06496 0.06730 0.06786 0.07317 Eigenvalues --- 0.07906 0.08135 0.08279 0.08626 0.08662 Eigenvalues --- 0.09735 0.09861 0.14834 0.14890 0.16065 Eigenvalues --- 0.18746 0.19280 0.31616 0.36030 0.36030 Eigenvalues --- 0.36032 0.36034 0.36057 0.36058 0.36058 Eigenvalues --- 0.36113 0.36369 0.39305 0.39745 0.41518 Eigenvalues --- 0.45541 0.502321000.000001000.000001000.00000 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 R2 R5 R10 R13 1 0.64332 -0.49353 -0.17020 -0.17020 0.16917 R1 D20 D36 D17 D35 1 0.16917 0.16181 -0.16181 0.11528 -0.11528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.16917 0.00108 -0.17912 2 R2 -0.56365 -0.49353 0.00000 0.00603 3 R3 0.00431 -0.00238 0.00000 0.01407 4 R4 0.00361 -0.00135 -0.00071 0.01408 5 R5 -0.06311 -0.17020 0.00000 0.02073 6 R6 -0.00001 0.03776 0.00094 0.02344 7 R7 0.58103 0.64332 0.00000 0.04219 8 R8 -0.00393 -0.00310 -0.00012 0.04625 9 R9 -0.00323 0.00106 0.00000 0.05370 10 R10 -0.06311 -0.17020 0.00038 0.05523 11 R11 -0.00323 0.00106 0.00000 0.06209 12 R12 -0.00393 -0.00310 0.00000 0.06496 13 R13 0.06523 0.16917 0.00000 0.06730 14 R14 -0.00001 0.03776 -0.00003 0.06786 15 R15 0.00361 -0.00135 -0.00033 0.07317 16 R16 0.00431 -0.00238 0.00000 0.07906 17 A1 0.11017 0.10775 0.00025 0.08135 18 A2 -0.05460 -0.05540 0.00000 0.08279 19 A3 -0.01929 -0.01513 -0.00053 0.08626 20 A4 0.05696 -0.01029 0.00000 0.08662 21 A5 -0.00140 0.04143 -0.00007 0.09735 22 A6 -0.01708 -0.00457 0.00001 0.09861 23 A7 -0.02286 -0.06763 0.00022 0.14834 24 A8 -0.01215 0.03234 0.00000 0.14890 25 A9 0.03758 0.04868 0.00000 0.16065 26 A10 -0.10305 -0.08401 0.00107 0.18746 27 A11 0.04484 0.02378 0.00000 0.19280 28 A12 0.02118 0.03562 0.00161 0.31616 29 A13 -0.05110 -0.02574 0.00000 0.36030 30 A14 -0.00423 -0.01367 0.00000 0.36030 31 A15 0.02007 0.00804 0.00010 0.36032 32 A16 -0.10305 -0.08401 0.00003 0.36034 33 A17 -0.00423 -0.01367 0.00000 0.36057 34 A18 -0.05110 -0.02574 0.00000 0.36058 35 A19 0.02118 0.03562 0.00000 0.36058 36 A20 0.04484 0.02378 -0.00019 0.36113 37 A21 0.02007 0.00804 0.00000 0.36369 38 A22 -0.02286 -0.06763 0.00000 0.39305 39 A23 0.03758 0.04868 -0.00036 0.39745 40 A24 -0.01215 0.03234 0.00000 0.41518 41 A25 0.11017 0.10775 0.00039 0.45541 42 A26 -0.00140 0.04143 -0.00461 0.50232 43 A27 0.05696 -0.01029 0.000001000.00000 44 A28 -0.01929 -0.01513 0.000001000.00000 45 A29 -0.05460 -0.05540 0.000001000.00000 46 A30 -0.01708 -0.00457 0.000001000.00000 47 D1 0.05974 0.06233 0.000001000.00000 48 D2 0.04398 0.01234 0.000001000.00000 49 D3 0.18079 0.09777 0.000001000.00000 50 D4 0.16503 0.04778 0.000001000.00000 51 D5 0.00137 -0.04733 0.000001000.00000 52 D6 -0.01439 -0.09732 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00192 -0.01939 0.000001000.00000 55 D9 0.00761 -0.02290 0.000001000.00000 56 D10 -0.00761 0.02290 0.000001000.00000 57 D11 -0.00953 0.00350 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00192 0.01939 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00953 -0.00350 0.000001000.00000 62 D16 0.04867 0.03520 0.000001000.00000 63 D17 0.16362 0.11528 0.000001000.00000 64 D18 -0.01047 -0.01881 0.000001000.00000 65 D19 0.05382 0.08173 0.000001000.00000 66 D20 0.16877 0.16181 0.000001000.00000 67 D21 -0.00532 0.02772 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00194 0.01766 0.000001000.00000 70 D24 0.01478 0.01928 0.000001000.00000 71 D25 -0.01478 -0.01928 0.000001000.00000 72 D26 -0.01284 -0.00161 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00194 -0.01766 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01284 0.00161 0.000001000.00000 77 D31 -0.04867 -0.03520 0.000001000.00000 78 D32 -0.05382 -0.08173 0.000001000.00000 79 D33 0.01047 0.01881 0.000001000.00000 80 D34 0.00532 -0.02772 0.000001000.00000 81 D35 -0.16362 -0.11528 0.000001000.00000 82 D36 -0.16877 -0.16181 0.000001000.00000 83 D37 -0.05974 -0.06233 0.000001000.00000 84 D38 -0.00137 0.04733 0.000001000.00000 85 D39 -0.18079 -0.09777 0.000001000.00000 86 D40 -0.04398 -0.01234 0.000001000.00000 87 D41 0.01439 0.09732 0.000001000.00000 88 D42 -0.16503 -0.04778 0.000001000.00000 RFO step: Lambda0=6.569895265D-06 Lambda=-1.39701989D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00319540 RMS(Int)= 0.00002987 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002293 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 -0.00092 0.00000 -0.00499 -0.00499 2.61268 R2 3.97864 0.00116 0.00000 0.03118 0.03117 4.00981 R3 2.03065 -0.00013 0.00000 -0.00071 -0.00071 2.02993 R4 2.03089 -0.00004 0.00000 -0.00052 -0.00052 2.03037 R5 2.61462 -0.00166 0.00000 -0.00295 -0.00295 2.61167 R6 2.03545 -0.00068 0.00000 -0.00003 -0.00003 2.03542 R7 3.98487 0.00277 0.00000 0.01895 0.01895 4.00382 R8 2.03027 -0.00010 0.00000 -0.00058 -0.00058 2.02969 R9 2.03036 0.00009 0.00000 0.00017 0.00017 2.03053 R10 2.61462 -0.00166 0.00000 -0.00295 -0.00295 2.61167 R11 2.03036 0.00009 0.00000 0.00017 0.00017 2.03053 R12 2.03027 -0.00010 0.00000 -0.00058 -0.00058 2.02969 R13 2.61767 -0.00092 0.00000 -0.00499 -0.00499 2.61268 R14 2.03545 -0.00068 0.00000 -0.00003 -0.00003 2.03542 R15 2.03089 -0.00004 0.00000 -0.00052 -0.00052 2.03037 R16 2.03065 -0.00013 0.00000 -0.00071 -0.00071 2.02993 A1 1.81335 0.00008 0.00000 -0.00563 -0.00562 1.80773 A2 2.08083 0.00000 0.00000 0.00191 0.00184 2.08267 A3 2.07233 0.00002 0.00000 0.00392 0.00384 2.07617 A4 1.75834 0.00052 0.00000 -0.00630 -0.00630 1.75204 A5 1.62177 -0.00092 0.00000 -0.00859 -0.00858 1.61319 A6 1.99571 0.00014 0.00000 0.00535 0.00527 2.00099 A7 2.11272 0.00103 0.00000 0.00244 0.00242 2.11513 A8 2.05132 -0.00044 0.00000 0.00085 0.00082 2.05214 A9 2.05459 -0.00062 0.00000 0.00131 0.00128 2.05588 A10 1.81241 -0.00017 0.00000 -0.00342 -0.00341 1.80900 A11 2.08715 -0.00013 0.00000 0.00050 0.00048 2.08762 A12 2.06898 0.00015 0.00000 0.00230 0.00229 2.07127 A13 1.76610 0.00042 0.00000 -0.00281 -0.00282 1.76328 A14 1.60619 -0.00051 0.00000 -0.00388 -0.00388 1.60231 A15 1.99684 0.00012 0.00000 0.00269 0.00267 1.99952 A16 1.81241 -0.00017 0.00000 -0.00342 -0.00341 1.80900 A17 1.60619 -0.00051 0.00000 -0.00388 -0.00388 1.60231 A18 1.76610 0.00042 0.00000 -0.00281 -0.00282 1.76328 A19 2.06898 0.00015 0.00000 0.00230 0.00229 2.07127 A20 2.08715 -0.00013 0.00000 0.00050 0.00048 2.08762 A21 1.99684 0.00012 0.00000 0.00269 0.00267 1.99952 A22 2.11272 0.00103 0.00000 0.00244 0.00242 2.11513 A23 2.05459 -0.00062 0.00000 0.00131 0.00128 2.05588 A24 2.05132 -0.00044 0.00000 0.00085 0.00082 2.05214 A25 1.81335 0.00008 0.00000 -0.00563 -0.00562 1.80773 A26 1.62177 -0.00092 0.00000 -0.00859 -0.00858 1.61319 A27 1.75834 0.00052 0.00000 -0.00630 -0.00630 1.75204 A28 2.07233 0.00002 0.00000 0.00392 0.00384 2.07617 A29 2.08083 0.00000 0.00000 0.00191 0.00184 2.08267 A30 1.99571 0.00014 0.00000 0.00535 0.00527 2.00099 D1 1.11890 -0.00043 0.00000 0.00749 0.00749 1.12639 D2 -1.63585 -0.00020 0.00000 -0.00600 -0.00601 -1.64186 D3 3.05634 0.00027 0.00000 -0.00332 -0.00334 3.05301 D4 0.30160 0.00050 0.00000 -0.01681 -0.01683 0.28476 D5 -0.64869 0.00062 0.00000 0.01978 0.01980 -0.62889 D6 2.87975 0.00085 0.00000 0.00629 0.00631 2.88606 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10428 0.00026 0.00000 -0.00023 -0.00024 -2.10452 D9 2.16381 0.00025 0.00000 -0.00280 -0.00280 2.16100 D10 -2.16381 -0.00025 0.00000 0.00280 0.00280 -2.16100 D11 2.01510 0.00001 0.00000 0.00257 0.00256 2.01766 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10428 -0.00026 0.00000 0.00023 0.00024 2.10452 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01510 -0.00001 0.00000 -0.00257 -0.00256 -2.01766 D16 -1.11842 0.00055 0.00000 -0.00862 -0.00862 -1.12703 D17 -3.06794 0.00022 0.00000 -0.00292 -0.00292 -3.07086 D18 0.62883 -0.00011 0.00000 -0.01447 -0.01448 0.61435 D19 1.63563 0.00037 0.00000 0.00480 0.00481 1.64044 D20 -0.31389 0.00003 0.00000 0.01050 0.01051 -0.30339 D21 -2.90031 -0.00029 0.00000 -0.00105 -0.00105 -2.90136 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09574 -0.00003 0.00000 0.00060 0.00060 2.09634 D24 -2.17376 0.00003 0.00000 0.00208 0.00208 -2.17168 D25 2.17376 -0.00003 0.00000 -0.00208 -0.00208 2.17168 D26 -2.01369 -0.00006 0.00000 -0.00148 -0.00147 -2.01516 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09574 0.00003 0.00000 -0.00060 -0.00060 -2.09634 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01369 0.00006 0.00000 0.00148 0.00147 2.01516 D31 1.11842 -0.00055 0.00000 0.00862 0.00862 1.12703 D32 -1.63563 -0.00037 0.00000 -0.00480 -0.00481 -1.64044 D33 -0.62883 0.00011 0.00000 0.01447 0.01448 -0.61435 D34 2.90031 0.00029 0.00000 0.00105 0.00105 2.90136 D35 3.06794 -0.00022 0.00000 0.00292 0.00292 3.07086 D36 0.31389 -0.00003 0.00000 -0.01050 -0.01051 0.30339 D37 -1.11890 0.00043 0.00000 -0.00749 -0.00749 -1.12639 D38 0.64869 -0.00062 0.00000 -0.01978 -0.01980 0.62889 D39 -3.05634 -0.00027 0.00000 0.00332 0.00334 -3.05301 D40 1.63585 0.00020 0.00000 0.00600 0.00601 1.64186 D41 -2.87975 -0.00085 0.00000 -0.00629 -0.00631 -2.88606 D42 -0.30160 -0.00050 0.00000 0.01681 0.01683 -0.28476 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.011626 0.001800 NO RMS Displacement 0.003202 0.001200 NO Predicted change in Energy=-6.695352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938904 1.800735 1.006044 2 6 0 -1.274794 1.667923 -0.199286 3 6 0 -0.786723 0.444081 -0.616450 4 6 0 0.697506 -0.019162 0.822817 5 6 0 0.666330 1.062079 1.683035 6 6 0 -0.452454 1.336798 2.447465 7 1 0 -2.233525 2.778433 1.339510 8 1 0 -0.841311 2.554814 -0.630158 9 1 0 1.356121 1.868973 1.500706 10 1 0 -1.026059 0.518792 2.842732 11 1 0 -0.475789 2.229825 3.043999 12 1 0 -2.576302 1.002638 1.339451 13 1 0 -0.218093 0.381388 -1.525488 14 1 0 -1.344487 -0.442407 -0.376434 15 1 0 0.187183 -0.920457 1.108837 16 1 0 1.554006 -0.171703 0.192929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382570 0.000000 3 C 2.408426 1.382038 0.000000 4 C 3.208778 2.789429 2.118731 0.000000 5 C 2.791267 2.770946 2.789429 1.382038 0.000000 6 C 2.121902 2.791267 3.208778 2.408426 1.382570 7 H 1.074195 2.126097 3.371677 4.084660 3.387187 8 H 2.109622 1.077095 2.111483 3.332333 3.138806 9 H 3.332647 3.138806 3.332333 2.111483 1.077095 10 H 2.418695 3.261325 3.468256 2.709266 2.122319 11 H 2.545209 3.387187 4.084660 3.371677 2.126097 12 H 1.074427 2.122319 2.709266 3.468256 3.261325 13 H 3.374076 2.128521 1.074067 2.552117 3.397082 14 H 2.701160 2.118899 1.074509 2.405634 3.247811 15 H 3.454808 3.247811 2.405634 1.074509 2.118899 16 H 4.092931 3.397082 2.552117 1.074067 2.128521 6 7 8 9 10 6 C 0.000000 7 H 2.545209 0.000000 8 H 3.332647 2.422366 0.000000 9 H 2.109622 3.706569 3.136824 0.000000 10 H 1.074427 2.970459 4.029949 3.049394 0.000000 11 H 1.074195 2.509161 3.706569 2.422366 1.808575 12 H 2.418695 1.808575 3.049394 4.029949 2.212964 13 H 4.092931 4.244526 2.431830 3.721412 4.444438 14 H 3.454808 3.756150 3.049737 4.019877 3.374660 15 H 2.701160 4.426604 4.019877 3.049737 2.559255 16 H 3.374076 4.935923 3.721412 2.431830 3.762309 11 12 13 14 15 11 H 0.000000 12 H 2.970459 0.000000 13 H 4.935923 3.762309 0.000000 14 H 4.426604 2.559255 1.807685 0.000000 15 H 3.756150 3.374660 2.966263 2.186453 0.000000 16 H 4.244526 4.444438 2.529665 2.966263 1.807685 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179575 -1.204057 -1.060951 2 6 0 -0.416081 0.000676 -1.385473 3 6 0 0.179575 1.204369 -1.059365 4 6 0 0.179575 1.204369 1.059365 5 6 0 -0.416081 0.000676 1.385473 6 6 0 0.179575 -1.204057 1.060951 7 1 0 -0.346718 -2.120254 -1.254581 8 1 0 -1.477525 -0.001140 -1.568412 9 1 0 -1.477525 -0.001140 1.568412 10 1 0 1.250056 -1.283999 1.106482 11 1 0 -0.346718 -2.120254 1.254581 12 1 0 1.250056 -1.283999 -1.106482 13 1 0 -0.335433 2.124244 -1.264832 14 1 0 1.251210 1.275221 -1.093226 15 1 0 1.251210 1.275221 1.093226 16 1 0 -0.335433 2.124244 1.264832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5433129 3.7963602 2.3995517 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.3004403843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973811 0.000000 0.000000 0.227359 Ang= 26.28 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602649242 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000188357 0.002014680 -0.000899899 2 6 -0.001677933 -0.000538610 -0.000019019 3 6 -0.000527001 0.000440655 -0.001759235 4 6 0.001799568 -0.000285491 0.000496855 5 6 -0.000177971 -0.001006764 0.001435506 6 6 0.001470141 0.001497045 0.000708358 7 1 -0.000977274 -0.000174520 -0.000374441 8 1 0.000539759 -0.000799860 0.000662808 9 1 -0.000865847 -0.000361156 -0.000700218 10 1 -0.000545149 0.000043812 -0.000873112 11 1 0.000284810 -0.000568429 0.000849411 12 1 0.000834303 -0.000386729 0.000464553 13 1 -0.000192155 0.000045211 -0.000181046 14 1 0.000148739 0.000035853 0.000128155 15 1 -0.000108233 0.000116056 -0.000121033 16 1 0.000182600 -0.000071754 0.000182357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014680 RMS 0.000797029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594731 RMS 0.000452423 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17897 0.00602 0.01416 0.01428 0.02007 Eigenvalues --- 0.02063 0.04194 0.04905 0.05357 0.05496 Eigenvalues --- 0.06238 0.06472 0.06685 0.06777 0.07231 Eigenvalues --- 0.07908 0.08111 0.08277 0.08517 0.08662 Eigenvalues --- 0.09708 0.09817 0.14899 0.14957 0.15990 Eigenvalues --- 0.18740 0.19248 0.31489 0.36030 0.36030 Eigenvalues --- 0.36032 0.36036 0.36058 0.36058 0.36058 Eigenvalues --- 0.36113 0.36369 0.39323 0.39813 0.41522 Eigenvalues --- 0.45719 0.497601000.000001000.000001000.00000 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 R2 R13 R1 R5 1 0.63082 -0.51500 0.17173 0.17173 -0.16965 R10 D20 D36 D17 D35 1 -0.16965 0.14898 -0.14898 0.11630 -0.11630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06529 0.17173 -0.00030 -0.17897 2 R2 -0.56468 -0.51500 0.00000 0.00602 3 R3 0.00430 -0.00219 0.00000 0.01416 4 R4 0.00361 -0.00102 0.00081 0.01428 5 R5 -0.06318 -0.16965 0.00065 0.02007 6 R6 -0.00001 0.03907 0.00000 0.02063 7 R7 0.57950 0.63082 0.00000 0.04194 8 R8 -0.00393 -0.00319 0.00015 0.04905 9 R9 -0.00324 0.00106 0.00000 0.05357 10 R10 -0.06318 -0.16965 0.00024 0.05496 11 R11 -0.00324 0.00106 0.00000 0.06238 12 R12 -0.00393 -0.00319 0.00000 0.06472 13 R13 0.06529 0.17173 0.00000 0.06685 14 R14 -0.00001 0.03907 0.00000 0.06777 15 R15 0.00361 -0.00102 -0.00005 0.07231 16 R16 0.00430 -0.00219 0.00000 0.07908 17 A1 0.11092 0.10596 0.00027 0.08111 18 A2 -0.05322 -0.05220 0.00000 0.08277 19 A3 -0.01796 -0.01578 -0.00031 0.08517 20 A4 0.05677 -0.01110 0.00000 0.08662 21 A5 -0.00202 0.04384 0.00023 0.09708 22 A6 -0.01614 -0.00406 -0.00006 0.09817 23 A7 -0.02328 -0.07463 0.00014 0.14899 24 A8 -0.01240 0.03311 0.00000 0.14957 25 A9 0.03791 0.04977 0.00000 0.15990 26 A10 -0.10251 -0.08805 0.00093 0.18740 27 A11 0.04408 0.02663 0.00000 0.19248 28 A12 0.02054 0.03429 0.00181 0.31489 29 A13 -0.05098 -0.03254 0.00000 0.36030 30 A14 -0.00454 -0.00949 0.00000 0.36030 31 A15 0.01950 0.00871 0.00000 0.36032 32 A16 -0.10251 -0.08805 -0.00013 0.36036 33 A17 -0.00454 -0.00949 0.00008 0.36058 34 A18 -0.05098 -0.03254 0.00000 0.36058 35 A19 0.02054 0.03429 0.00000 0.36058 36 A20 0.04408 0.02663 -0.00002 0.36113 37 A21 0.01950 0.00871 0.00000 0.36369 38 A22 -0.02328 -0.07463 0.00000 0.39323 39 A23 0.03791 0.04977 0.00064 0.39813 40 A24 -0.01240 0.03311 0.00000 0.41522 41 A25 0.11092 0.10596 0.00237 0.45719 42 A26 -0.00202 0.04384 -0.00252 0.49760 43 A27 0.05677 -0.01110 0.000001000.00000 44 A28 -0.01796 -0.01578 0.000001000.00000 45 A29 -0.05322 -0.05220 0.000001000.00000 46 A30 -0.01614 -0.00406 0.000001000.00000 47 D1 0.05850 0.07221 0.000001000.00000 48 D2 0.04368 0.03610 0.000001000.00000 49 D3 0.18041 0.10714 0.000001000.00000 50 D4 0.16560 0.07103 0.000001000.00000 51 D5 -0.00025 -0.03909 0.000001000.00000 52 D6 -0.01506 -0.07520 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00188 -0.01722 0.000001000.00000 55 D9 0.00747 -0.02136 0.000001000.00000 56 D10 -0.00747 0.02136 0.000001000.00000 57 D11 -0.00935 0.00414 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00188 0.01722 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00935 -0.00414 0.000001000.00000 62 D16 0.05011 0.02647 0.000001000.00000 63 D17 0.16472 0.11630 0.000001000.00000 64 D18 -0.00948 -0.02569 0.000001000.00000 65 D19 0.05456 0.05915 0.000001000.00000 66 D20 0.16917 0.14898 0.000001000.00000 67 D21 -0.00502 0.00699 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00192 0.01736 0.000001000.00000 70 D24 0.01439 0.01996 0.000001000.00000 71 D25 -0.01439 -0.01996 0.000001000.00000 72 D26 -0.01247 -0.00260 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00192 -0.01736 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01247 0.00260 0.000001000.00000 77 D31 -0.05011 -0.02647 0.000001000.00000 78 D32 -0.05456 -0.05915 0.000001000.00000 79 D33 0.00948 0.02569 0.000001000.00000 80 D34 0.00502 -0.00699 0.000001000.00000 81 D35 -0.16472 -0.11630 0.000001000.00000 82 D36 -0.16917 -0.14898 0.000001000.00000 83 D37 -0.05850 -0.07221 0.000001000.00000 84 D38 0.00025 0.03909 0.000001000.00000 85 D39 -0.18041 -0.10714 0.000001000.00000 86 D40 -0.04368 -0.03610 0.000001000.00000 87 D41 0.01506 0.07520 0.000001000.00000 88 D42 -0.16560 -0.07103 0.000001000.00000 RFO step: Lambda0=5.062813444D-07 Lambda=-1.12052944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426394 RMS(Int)= 0.00002468 Iteration 2 RMS(Cart)= 0.00002433 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001563 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61268 -0.00010 0.00000 -0.00079 -0.00079 2.61189 R2 4.00981 0.00132 0.00000 0.02937 0.02937 4.03918 R3 2.02993 -0.00001 0.00000 -0.00049 -0.00049 2.02945 R4 2.03037 -0.00006 0.00000 -0.00066 -0.00066 2.02971 R5 2.61167 0.00026 0.00000 0.00048 0.00048 2.61215 R6 2.03542 -0.00071 0.00000 0.00041 0.00041 2.03582 R7 4.00382 0.00159 0.00000 0.02738 0.02739 4.03121 R8 2.02969 0.00005 0.00000 -0.00019 -0.00019 2.02950 R9 2.03053 -0.00008 0.00000 -0.00042 -0.00042 2.03010 R10 2.61167 0.00026 0.00000 0.00048 0.00048 2.61215 R11 2.03053 -0.00008 0.00000 -0.00042 -0.00042 2.03010 R12 2.02969 0.00005 0.00000 -0.00019 -0.00019 2.02950 R13 2.61268 -0.00010 0.00000 -0.00079 -0.00079 2.61189 R14 2.03542 -0.00071 0.00000 0.00041 0.00041 2.03582 R15 2.03037 -0.00006 0.00000 -0.00066 -0.00066 2.02971 R16 2.02993 -0.00001 0.00000 -0.00049 -0.00049 2.02945 A1 1.80773 -0.00005 0.00000 -0.00537 -0.00537 1.80236 A2 2.08267 0.00010 0.00000 0.00350 0.00348 2.08615 A3 2.07617 -0.00005 0.00000 0.00159 0.00153 2.07770 A4 1.75204 0.00070 0.00000 -0.00149 -0.00148 1.75056 A5 1.61319 -0.00073 0.00000 -0.00851 -0.00851 1.60468 A6 2.00099 -0.00003 0.00000 0.00282 0.00278 2.00377 A7 2.11513 0.00127 0.00000 0.00239 0.00238 2.11751 A8 2.05214 -0.00052 0.00000 0.00069 0.00068 2.05282 A9 2.05588 -0.00080 0.00000 -0.00015 -0.00017 2.05571 A10 1.80900 -0.00013 0.00000 -0.00510 -0.00510 1.80390 A11 2.08762 -0.00006 0.00000 0.00154 0.00150 2.08913 A12 2.07127 0.00004 0.00000 0.00255 0.00253 2.07380 A13 1.76328 0.00044 0.00000 -0.00529 -0.00530 1.75798 A14 1.60231 -0.00030 0.00000 -0.00095 -0.00094 1.60137 A15 1.99952 0.00001 0.00000 0.00199 0.00197 2.00149 A16 1.80900 -0.00013 0.00000 -0.00510 -0.00510 1.80390 A17 1.60231 -0.00030 0.00000 -0.00095 -0.00094 1.60137 A18 1.76328 0.00044 0.00000 -0.00529 -0.00530 1.75798 A19 2.07127 0.00004 0.00000 0.00255 0.00253 2.07380 A20 2.08762 -0.00006 0.00000 0.00154 0.00150 2.08913 A21 1.99952 0.00001 0.00000 0.00199 0.00197 2.00149 A22 2.11513 0.00127 0.00000 0.00239 0.00238 2.11751 A23 2.05588 -0.00080 0.00000 -0.00015 -0.00017 2.05571 A24 2.05214 -0.00052 0.00000 0.00069 0.00068 2.05282 A25 1.80773 -0.00005 0.00000 -0.00537 -0.00537 1.80236 A26 1.61319 -0.00073 0.00000 -0.00851 -0.00851 1.60468 A27 1.75204 0.00070 0.00000 -0.00149 -0.00148 1.75056 A28 2.07617 -0.00005 0.00000 0.00159 0.00153 2.07770 A29 2.08267 0.00010 0.00000 0.00350 0.00348 2.08615 A30 2.00099 -0.00003 0.00000 0.00282 0.00278 2.00377 D1 1.12639 -0.00050 0.00000 0.00949 0.00949 1.13588 D2 -1.64186 -0.00015 0.00000 0.00079 0.00079 -1.64107 D3 3.05301 0.00039 0.00000 0.00558 0.00556 3.05857 D4 0.28476 0.00073 0.00000 -0.00313 -0.00314 0.28162 D5 -0.62889 0.00042 0.00000 0.02237 0.02239 -0.60650 D6 2.88606 0.00076 0.00000 0.01367 0.01368 2.89974 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10452 0.00029 0.00000 0.00196 0.00194 -2.10258 D9 2.16100 0.00038 0.00000 0.00117 0.00116 2.16217 D10 -2.16100 -0.00038 0.00000 -0.00117 -0.00116 -2.16217 D11 2.01766 -0.00009 0.00000 0.00079 0.00078 2.01844 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10452 -0.00029 0.00000 -0.00196 -0.00194 2.10258 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01766 0.00009 0.00000 -0.00079 -0.00078 -2.01844 D16 -1.12703 0.00054 0.00000 -0.00963 -0.00963 -1.13667 D17 -3.07086 0.00011 0.00000 -0.00017 -0.00017 -3.07102 D18 0.61435 0.00012 0.00000 -0.01294 -0.01295 0.60140 D19 1.64044 0.00026 0.00000 -0.00074 -0.00074 1.63970 D20 -0.30339 -0.00018 0.00000 0.00872 0.00873 -0.29466 D21 -2.90136 -0.00017 0.00000 -0.00404 -0.00405 -2.90541 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09634 -0.00007 0.00000 0.00147 0.00147 2.09781 D24 -2.17168 -0.00007 0.00000 0.00262 0.00260 -2.16908 D25 2.17168 0.00007 0.00000 -0.00262 -0.00260 2.16908 D26 -2.01516 0.00000 0.00000 -0.00114 -0.00114 -2.01630 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09634 0.00007 0.00000 -0.00147 -0.00147 -2.09781 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01516 0.00000 0.00000 0.00114 0.00114 2.01630 D31 1.12703 -0.00054 0.00000 0.00963 0.00963 1.13667 D32 -1.64044 -0.00026 0.00000 0.00074 0.00074 -1.63970 D33 -0.61435 -0.00012 0.00000 0.01294 0.01295 -0.60140 D34 2.90136 0.00017 0.00000 0.00404 0.00405 2.90541 D35 3.07086 -0.00011 0.00000 0.00017 0.00017 3.07102 D36 0.30339 0.00018 0.00000 -0.00872 -0.00873 0.29466 D37 -1.12639 0.00050 0.00000 -0.00949 -0.00949 -1.13588 D38 0.62889 -0.00042 0.00000 -0.02237 -0.02239 0.60650 D39 -3.05301 -0.00039 0.00000 -0.00558 -0.00556 -3.05857 D40 1.64186 0.00015 0.00000 -0.00079 -0.00079 1.64107 D41 -2.88606 -0.00076 0.00000 -0.01367 -0.01368 -2.89974 D42 -0.28476 -0.00073 0.00000 0.00313 0.00314 -0.28162 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.011362 0.001800 NO RMS Displacement 0.004264 0.001200 NO Predicted change in Energy=-5.598702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944750 1.803274 1.001450 2 6 0 -1.274426 1.669426 -0.199842 3 6 0 -0.792388 0.444343 -0.621191 4 6 0 0.701993 -0.022069 0.827921 5 6 0 0.667326 1.063385 1.683089 6 6 0 -0.447412 1.335940 2.453429 7 1 0 -2.239537 2.779887 1.337112 8 1 0 -0.837855 2.555617 -0.629577 9 1 0 1.355877 1.870931 1.497700 10 1 0 -1.026237 0.518249 2.840709 11 1 0 -0.473172 2.228586 3.049968 12 1 0 -2.574547 1.001492 1.339302 13 1 0 -0.218971 0.381177 -1.527065 14 1 0 -1.349509 -0.442042 -0.380305 15 1 0 0.190886 -0.922815 1.113427 16 1 0 1.555427 -0.172631 0.193581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382154 0.000000 3 C 2.409895 1.382290 0.000000 4 C 3.219820 2.797085 2.133223 0.000000 5 C 2.799109 2.771844 2.797085 1.382290 0.000000 6 C 2.137443 2.799109 3.219820 2.409895 1.382154 7 H 1.073937 2.127625 3.374012 4.094244 3.393514 8 H 2.109854 1.077312 2.111780 3.337648 3.136997 9 H 3.338410 3.136997 3.337648 2.111780 1.077312 10 H 2.424424 3.260638 3.470576 2.707404 2.122596 11 H 2.557901 3.393514 4.094244 3.374012 2.127625 12 H 1.074078 2.122596 2.707404 3.470576 3.260638 13 H 3.375509 2.129576 1.073967 2.560614 3.399415 14 H 2.702776 2.120495 1.074284 2.417612 3.254463 15 H 3.464829 3.254463 2.417612 1.074284 2.120495 16 H 4.099767 3.399415 2.560614 1.073967 2.129576 6 7 8 9 10 6 C 0.000000 7 H 2.557901 0.000000 8 H 3.338410 2.425464 0.000000 9 H 2.109854 3.712007 3.131543 0.000000 10 H 1.074078 2.974544 4.028553 3.050883 0.000000 11 H 1.073937 2.521479 3.712007 2.425464 1.809675 12 H 2.424424 1.809675 3.050883 4.028553 2.210206 13 H 4.099767 4.247353 2.432425 3.721386 4.443863 14 H 3.464829 3.757991 3.051210 4.024408 3.376625 15 H 2.702776 4.434749 4.024408 3.051210 2.557647 16 H 3.375509 4.942345 3.721386 2.432425 3.761594 11 12 13 14 15 11 H 0.000000 12 H 2.974544 0.000000 13 H 4.942345 3.761594 0.000000 14 H 4.434749 2.557647 1.808553 0.000000 15 H 3.757991 3.376625 2.973311 2.198908 0.000000 16 H 4.247353 4.443863 2.532945 2.973311 1.808553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180240 -1.204823 -1.068722 2 6 0 -0.417550 0.000325 -1.385922 3 6 0 0.180240 1.205071 -1.066612 4 6 0 0.180240 1.205071 1.066612 5 6 0 -0.417550 0.000325 1.385922 6 6 0 0.180240 -1.204823 1.068722 7 1 0 -0.343824 -2.122335 -1.260740 8 1 0 -1.479742 -0.001127 -1.565771 9 1 0 -1.479742 -0.001127 1.565771 10 1 0 1.250973 -1.281310 1.105103 11 1 0 -0.343824 -2.122335 1.260740 12 1 0 1.250973 -1.281310 -1.105103 13 1 0 -0.336650 2.125008 -1.266473 14 1 0 1.251655 1.276331 -1.099454 15 1 0 1.251655 1.276331 1.099454 16 1 0 -0.336650 2.125008 1.266473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368026 3.7708764 2.3888656 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9713847996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000209 Ang= -0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602717451 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001025501 0.001565305 -0.001062735 2 6 -0.002238657 -0.000776937 0.000099725 3 6 0.000729710 0.000757314 -0.000420922 4 6 0.000646114 0.000783405 -0.000501986 5 6 -0.000374377 -0.001358798 0.001907530 6 6 0.001509947 0.001414105 -0.000592965 7 1 -0.000881704 -0.000104354 -0.000389809 8 1 0.000357382 -0.000929098 0.000731233 9 1 -0.000973938 -0.000513579 -0.000559757 10 1 -0.000342941 -0.000068064 -0.000487991 11 1 0.000322701 -0.000480261 0.000778110 12 1 0.000437241 -0.000311567 0.000268557 13 1 -0.000401966 0.000086089 -0.000269885 14 1 0.000081876 -0.000008781 0.000180200 15 1 -0.000172678 0.000070668 -0.000066643 16 1 0.000275788 -0.000125445 0.000387338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238657 RMS 0.000781210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146763 RMS 0.000424377 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18058 0.00601 0.01426 0.01666 0.01917 Eigenvalues --- 0.02057 0.04168 0.04844 0.05339 0.05521 Eigenvalues --- 0.06266 0.06452 0.06646 0.06793 0.07317 Eigenvalues --- 0.07911 0.08098 0.08271 0.08478 0.08659 Eigenvalues --- 0.09717 0.09820 0.14948 0.15002 0.15905 Eigenvalues --- 0.18716 0.19211 0.31399 0.36030 0.36030 Eigenvalues --- 0.36032 0.36039 0.36058 0.36058 0.36058 Eigenvalues --- 0.36113 0.36369 0.39341 0.39795 0.41527 Eigenvalues --- 0.45691 0.495631000.000001000.000001000.00000 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 R2 R13 R1 R5 1 0.59282 -0.55551 0.17496 0.17496 -0.16794 R10 D20 D36 D17 D35 1 -0.16794 0.13390 -0.13390 0.11738 -0.11738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06538 0.17496 -0.00102 -0.18058 2 R2 -0.56490 -0.55551 0.00000 0.00601 3 R3 0.00432 -0.00161 0.00000 0.01426 4 R4 0.00362 -0.00035 0.00021 0.01666 5 R5 -0.06322 -0.16794 0.00038 0.01917 6 R6 -0.00001 0.03934 0.00000 0.02057 7 R7 0.57904 0.59282 0.00000 0.04168 8 R8 -0.00392 -0.00286 0.00017 0.04844 9 R9 -0.00323 0.00143 0.00000 0.05339 10 R10 -0.06322 -0.16794 -0.00005 0.05521 11 R11 -0.00323 0.00143 0.00000 0.06266 12 R12 -0.00392 -0.00286 0.00000 0.06452 13 R13 0.06538 0.17496 0.00000 0.06646 14 R14 -0.00001 0.03934 0.00017 0.06793 15 R15 0.00362 -0.00035 -0.00026 0.07317 16 R16 0.00432 -0.00161 0.00000 0.07911 17 A1 0.11075 0.11145 0.00017 0.08098 18 A2 -0.05240 -0.05405 0.00000 0.08271 19 A3 -0.01677 -0.01739 -0.00013 0.08478 20 A4 0.05644 -0.00875 0.00000 0.08659 21 A5 -0.00170 0.05390 -0.00011 0.09717 22 A6 -0.01539 -0.00735 -0.00022 0.09820 23 A7 -0.02339 -0.07884 0.00002 0.14948 24 A8 -0.01254 0.03213 0.00000 0.15002 25 A9 0.03810 0.04959 0.00000 0.15905 26 A10 -0.10262 -0.08337 0.00048 0.18716 27 A11 0.04305 0.02548 0.00000 0.19211 28 A12 0.01994 0.03041 0.00126 0.31399 29 A13 -0.05072 -0.02821 0.00000 0.36030 30 A14 -0.00424 -0.00630 0.00000 0.36030 31 A15 0.01896 0.00572 -0.00003 0.36032 32 A16 -0.10262 -0.08337 0.00006 0.36039 33 A17 -0.00424 -0.00630 -0.00001 0.36058 34 A18 -0.05072 -0.02821 0.00000 0.36058 35 A19 0.01994 0.03041 0.00000 0.36058 36 A20 0.04305 0.02548 0.00001 0.36113 37 A21 0.01896 0.00572 0.00000 0.36369 38 A22 -0.02339 -0.07884 0.00000 0.39341 39 A23 0.03810 0.04959 0.00052 0.39795 40 A24 -0.01254 0.03213 0.00000 0.41527 41 A25 0.11075 0.11145 0.00131 0.45691 42 A26 -0.00170 0.05390 -0.00325 0.49563 43 A27 0.05644 -0.00875 0.000001000.00000 44 A28 -0.01677 -0.01739 0.000001000.00000 45 A29 -0.05240 -0.05405 0.000001000.00000 46 A30 -0.01539 -0.00735 0.000001000.00000 47 D1 0.05865 0.06336 0.000001000.00000 48 D2 0.04398 0.04331 0.000001000.00000 49 D3 0.18086 0.10461 0.000001000.00000 50 D4 0.16618 0.08456 0.000001000.00000 51 D5 -0.00064 -0.06243 0.000001000.00000 52 D6 -0.01531 -0.08247 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00173 -0.01753 0.000001000.00000 55 D9 0.00735 -0.02066 0.000001000.00000 56 D10 -0.00735 0.02066 0.000001000.00000 57 D11 -0.00908 0.00313 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00173 0.01753 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00908 -0.00313 0.000001000.00000 62 D16 0.05010 0.03589 0.000001000.00000 63 D17 0.16481 0.11738 0.000001000.00000 64 D18 -0.00967 -0.01132 0.000001000.00000 65 D19 0.05462 0.05241 0.000001000.00000 66 D20 0.16933 0.13390 0.000001000.00000 67 D21 -0.00515 0.00520 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00173 0.01539 0.000001000.00000 70 D24 0.01391 0.01632 0.000001000.00000 71 D25 -0.01391 -0.01632 0.000001000.00000 72 D26 -0.01218 -0.00094 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00173 -0.01539 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01218 0.00094 0.000001000.00000 77 D31 -0.05010 -0.03589 0.000001000.00000 78 D32 -0.05462 -0.05241 0.000001000.00000 79 D33 0.00967 0.01132 0.000001000.00000 80 D34 0.00515 -0.00520 0.000001000.00000 81 D35 -0.16481 -0.11738 0.000001000.00000 82 D36 -0.16933 -0.13390 0.000001000.00000 83 D37 -0.05865 -0.06336 0.000001000.00000 84 D38 0.00064 0.06243 0.000001000.00000 85 D39 -0.18086 -0.10461 0.000001000.00000 86 D40 -0.04398 -0.04331 0.000001000.00000 87 D41 0.01531 0.08247 0.000001000.00000 88 D42 -0.16618 -0.08456 0.000001000.00000 RFO step: Lambda0=5.797275275D-06 Lambda=-4.54120488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195470 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 -0.00100 0.00000 -0.00105 -0.00105 2.61085 R2 4.03918 0.00087 0.00000 0.00244 0.00244 4.04163 R3 2.02945 0.00003 0.00000 -0.00011 -0.00011 2.02933 R4 2.02971 0.00006 0.00000 0.00007 0.00007 2.02978 R5 2.61215 -0.00035 0.00000 -0.00217 -0.00217 2.60998 R6 2.03582 -0.00091 0.00000 -0.00074 -0.00074 2.03508 R7 4.03121 0.00040 0.00000 0.01096 0.01096 4.04217 R8 2.02950 0.00001 0.00000 -0.00015 -0.00015 2.02936 R9 2.03010 0.00001 0.00000 -0.00003 -0.00003 2.03007 R10 2.61215 -0.00035 0.00000 -0.00217 -0.00217 2.60998 R11 2.03010 0.00001 0.00000 -0.00003 -0.00003 2.03007 R12 2.02950 0.00001 0.00000 -0.00015 -0.00015 2.02936 R13 2.61189 -0.00100 0.00000 -0.00105 -0.00105 2.61085 R14 2.03582 -0.00091 0.00000 -0.00074 -0.00074 2.03508 R15 2.02971 0.00006 0.00000 0.00007 0.00007 2.02978 R16 2.02945 0.00003 0.00000 -0.00011 -0.00011 2.02933 A1 1.80236 -0.00002 0.00000 -0.00052 -0.00052 1.80183 A2 2.08615 0.00003 0.00000 0.00101 0.00101 2.08716 A3 2.07770 -0.00009 0.00000 -0.00079 -0.00080 2.07691 A4 1.75056 0.00073 0.00000 0.00257 0.00257 1.75313 A5 1.60468 -0.00055 0.00000 -0.00388 -0.00388 1.60079 A6 2.00377 -0.00003 0.00000 0.00062 0.00062 2.00439 A7 2.11751 0.00115 0.00000 0.00163 0.00163 2.11914 A8 2.05282 -0.00047 0.00000 -0.00024 -0.00024 2.05258 A9 2.05571 -0.00075 0.00000 -0.00122 -0.00122 2.05449 A10 1.80390 0.00002 0.00000 -0.00210 -0.00210 1.80181 A11 2.08913 -0.00014 0.00000 0.00047 0.00047 2.08959 A12 2.07380 0.00000 0.00000 0.00096 0.00096 2.07476 A13 1.75798 0.00054 0.00000 -0.00096 -0.00096 1.75702 A14 1.60137 -0.00037 0.00000 -0.00244 -0.00243 1.59894 A15 2.00149 0.00004 0.00000 0.00141 0.00140 2.00289 A16 1.80390 0.00002 0.00000 -0.00210 -0.00210 1.80181 A17 1.60137 -0.00037 0.00000 -0.00244 -0.00243 1.59894 A18 1.75798 0.00054 0.00000 -0.00096 -0.00096 1.75702 A19 2.07380 0.00000 0.00000 0.00096 0.00096 2.07476 A20 2.08913 -0.00014 0.00000 0.00047 0.00047 2.08959 A21 2.00149 0.00004 0.00000 0.00141 0.00140 2.00289 A22 2.11751 0.00115 0.00000 0.00163 0.00163 2.11914 A23 2.05571 -0.00075 0.00000 -0.00122 -0.00122 2.05449 A24 2.05282 -0.00047 0.00000 -0.00024 -0.00024 2.05258 A25 1.80236 -0.00002 0.00000 -0.00052 -0.00052 1.80183 A26 1.60468 -0.00055 0.00000 -0.00388 -0.00388 1.60079 A27 1.75056 0.00073 0.00000 0.00257 0.00257 1.75313 A28 2.07770 -0.00009 0.00000 -0.00079 -0.00080 2.07691 A29 2.08615 0.00003 0.00000 0.00101 0.00101 2.08716 A30 2.00377 -0.00003 0.00000 0.00062 0.00062 2.00439 D1 1.13588 -0.00063 0.00000 0.00223 0.00223 1.13811 D2 -1.64107 -0.00021 0.00000 0.00197 0.00197 -1.63910 D3 3.05857 0.00027 0.00000 0.00551 0.00551 3.06408 D4 0.28162 0.00070 0.00000 0.00525 0.00525 0.28687 D5 -0.60650 0.00007 0.00000 0.00744 0.00744 -0.59906 D6 2.89974 0.00049 0.00000 0.00718 0.00718 2.90691 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10258 0.00026 0.00000 0.00206 0.00206 -2.10052 D9 2.16217 0.00032 0.00000 0.00195 0.00195 2.16412 D10 -2.16217 -0.00032 0.00000 -0.00195 -0.00195 -2.16412 D11 2.01844 -0.00006 0.00000 0.00011 0.00011 2.01855 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10258 -0.00026 0.00000 -0.00206 -0.00206 2.10052 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01844 0.00006 0.00000 -0.00011 -0.00011 -2.01855 D16 -1.13667 0.00062 0.00000 -0.00143 -0.00143 -1.13810 D17 -3.07102 -0.00001 0.00000 0.00102 0.00102 -3.07001 D18 0.60140 0.00019 0.00000 -0.00526 -0.00526 0.59614 D19 1.63970 0.00025 0.00000 -0.00097 -0.00097 1.63873 D20 -0.29466 -0.00037 0.00000 0.00148 0.00148 -0.29318 D21 -2.90541 -0.00018 0.00000 -0.00480 -0.00480 -2.91021 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09781 -0.00010 0.00000 -0.00007 -0.00007 2.09774 D24 -2.16908 -0.00008 0.00000 0.00070 0.00070 -2.16837 D25 2.16908 0.00008 0.00000 -0.00070 -0.00070 2.16837 D26 -2.01630 -0.00002 0.00000 -0.00078 -0.00078 -2.01707 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09781 0.00010 0.00000 0.00007 0.00007 -2.09774 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01630 0.00002 0.00000 0.00078 0.00078 2.01707 D31 1.13667 -0.00062 0.00000 0.00143 0.00143 1.13810 D32 -1.63970 -0.00025 0.00000 0.00097 0.00097 -1.63873 D33 -0.60140 -0.00019 0.00000 0.00526 0.00526 -0.59614 D34 2.90541 0.00018 0.00000 0.00480 0.00480 2.91021 D35 3.07102 0.00001 0.00000 -0.00102 -0.00102 3.07001 D36 0.29466 0.00037 0.00000 -0.00148 -0.00148 0.29318 D37 -1.13588 0.00063 0.00000 -0.00223 -0.00223 -1.13811 D38 0.60650 -0.00007 0.00000 -0.00744 -0.00744 0.59906 D39 -3.05857 -0.00027 0.00000 -0.00551 -0.00551 -3.06408 D40 1.64107 0.00021 0.00000 -0.00197 -0.00197 1.63910 D41 -2.89974 -0.00049 0.00000 -0.00718 -0.00718 -2.90691 D42 -0.28162 -0.00070 0.00000 -0.00525 -0.00525 -0.28687 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.006485 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-1.981991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944852 1.804072 1.000860 2 6 0 -1.274443 1.669187 -0.199631 3 6 0 -0.794747 0.445101 -0.622784 4 6 0 0.703698 -0.022579 0.830269 5 6 0 0.667052 1.063226 1.683050 6 6 0 -0.446609 1.336455 2.453717 7 1 0 -2.242364 2.780241 1.335215 8 1 0 -0.835928 2.554368 -0.628482 9 1 0 1.354489 1.870716 1.495580 10 1 0 -1.027811 0.518650 2.837277 11 1 0 -0.471311 2.227477 3.052617 12 1 0 -2.571186 1.000353 1.340656 13 1 0 -0.220385 0.382314 -1.527993 14 1 0 -1.350163 -0.441811 -0.379979 15 1 0 0.190634 -0.922709 1.114143 16 1 0 1.556632 -0.172311 0.195193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381601 0.000000 3 C 2.409515 1.381142 0.000000 4 C 3.221889 2.799251 2.139024 0.000000 5 C 2.799335 2.771476 2.799251 1.381142 0.000000 6 C 2.138736 2.799335 3.221889 2.409515 1.381601 7 H 1.073877 2.127690 3.373756 4.097566 3.396149 8 H 2.108889 1.076919 2.109677 3.337523 3.134587 9 H 3.336891 3.134587 3.337523 2.109677 1.076919 10 H 2.421921 3.256897 3.468682 2.705390 2.121642 11 H 2.561309 3.396149 4.097566 3.373756 2.127690 12 H 1.074113 2.121642 2.705390 3.468682 3.256897 13 H 3.374948 2.128761 1.073889 2.565008 3.400291 14 H 2.702658 2.120040 1.074269 2.420495 3.254286 15 H 3.465324 3.254286 2.420495 1.074269 2.120040 16 H 4.100680 3.400291 2.565008 1.073889 2.128761 6 7 8 9 10 6 C 0.000000 7 H 2.561309 0.000000 8 H 3.336891 2.425941 0.000000 9 H 2.108889 3.713529 3.126811 0.000000 10 H 1.074113 2.974243 4.023985 3.050178 0.000000 11 H 1.073877 2.528170 3.713529 2.425941 1.810015 12 H 2.421921 1.810015 3.050178 4.023985 2.203162 13 H 4.100680 4.246929 2.430191 3.719887 4.441408 14 H 3.465324 3.757596 3.050127 4.022516 3.373000 15 H 2.702658 4.436236 4.022516 3.050127 2.555644 16 H 3.374948 4.944651 3.719887 2.430191 3.759971 11 12 13 14 15 11 H 0.000000 12 H 2.974243 0.000000 13 H 4.944651 3.759971 0.000000 14 H 4.436236 2.555644 1.809286 0.000000 15 H 3.757596 3.373000 2.975383 2.199481 0.000000 16 H 4.246929 4.441408 2.536684 2.975383 1.809286 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696460 -0.999357 -1.069368 2 6 0 -0.373918 -0.185094 -1.385738 3 6 0 -0.373918 1.159359 -1.069512 4 6 0 -0.373918 1.159359 1.069512 5 6 0 -0.373918 -0.185094 1.385738 6 6 0 0.696460 -0.999357 1.069368 7 1 0 0.636285 -2.053718 -1.264085 8 1 0 -1.325095 -0.657801 -1.563405 9 1 0 -1.325095 -0.657801 1.563405 10 1 0 1.689166 -0.590438 1.101581 11 1 0 0.636285 -2.053718 1.264085 12 1 0 1.689166 -0.590438 -1.101581 13 1 0 -1.246354 1.753126 -1.268342 14 1 0 0.554257 1.699386 -1.099741 15 1 0 0.554257 1.699386 1.099741 16 1 0 -1.246354 1.753126 1.268342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388107 3.7665645 2.3873867 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9677460951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973605 0.000000 0.000000 -0.228238 Ang= -26.39 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602748851 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000982621 0.001169287 0.000044700 2 6 -0.001852302 -0.000563087 -0.000464412 3 6 0.000707536 0.000413022 -0.000453376 4 6 0.000571125 0.000455598 -0.000585655 5 6 0.000235203 -0.001214619 0.001559855 6 6 0.000333845 0.001371777 -0.000584423 7 1 -0.000748295 -0.000093462 -0.000299509 8 1 0.000271751 -0.000591188 0.000512667 9 1 -0.000663993 -0.000299132 -0.000394731 10 1 -0.000098047 -0.000028169 -0.000149665 11 1 0.000242566 -0.000402720 0.000661336 12 1 0.000131998 -0.000099969 0.000073411 13 1 -0.000386415 0.000012503 -0.000262754 14 1 0.000113370 -0.000003743 0.000093158 15 1 -0.000087709 0.000059016 -0.000101830 16 1 0.000246748 -0.000185113 0.000351228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852302 RMS 0.000605279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951084 RMS 0.000315327 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17629 0.00600 0.01429 0.01533 0.02057 Eigenvalues --- 0.02130 0.04153 0.04662 0.05329 0.05629 Eigenvalues --- 0.06278 0.06449 0.06636 0.06774 0.07307 Eigenvalues --- 0.07905 0.08080 0.08272 0.08471 0.08667 Eigenvalues --- 0.09691 0.09825 0.14955 0.15006 0.15883 Eigenvalues --- 0.18319 0.19210 0.30226 0.36030 0.36030 Eigenvalues --- 0.36031 0.36041 0.36058 0.36058 0.36058 Eigenvalues --- 0.36114 0.36369 0.39346 0.39570 0.41530 Eigenvalues --- 0.43882 0.480591000.000001000.000001000.00000 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 R2 R1 R13 R5 1 0.57352 -0.57123 0.17682 0.17682 -0.16623 R10 D36 D20 A25 A1 1 -0.16623 -0.13108 0.13108 0.11609 0.11609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.17682 -0.00042 -0.17629 2 R2 -0.56437 -0.57123 0.00000 0.00600 3 R3 0.00433 -0.00111 0.00000 0.01429 4 R4 0.00364 -0.00012 0.00074 0.01533 5 R5 -0.06313 -0.16623 0.00000 0.02057 6 R6 0.00000 0.03752 0.00043 0.02130 7 R7 0.57956 0.57352 0.00000 0.04153 8 R8 -0.00391 -0.00245 0.00019 0.04662 9 R9 -0.00322 0.00142 0.00000 0.05329 10 R10 -0.06313 -0.16623 -0.00002 0.05629 11 R11 -0.00322 0.00142 0.00000 0.06278 12 R12 -0.00391 -0.00245 0.00000 0.06449 13 R13 0.06551 0.17682 0.00000 0.06636 14 R14 0.00000 0.03752 -0.00015 0.06774 15 R15 0.00364 -0.00012 -0.00008 0.07307 16 R16 0.00433 -0.00111 0.00000 0.07905 17 A1 0.11029 0.11609 0.00017 0.08080 18 A2 -0.05254 -0.05928 0.00000 0.08272 19 A3 -0.01648 -0.01402 -0.00004 0.08471 20 A4 0.05631 -0.01335 0.00000 0.08667 21 A5 -0.00103 0.06234 -0.00004 0.09691 22 A6 -0.01527 -0.00914 -0.00002 0.09825 23 A7 -0.02323 -0.07411 0.00011 0.14955 24 A8 -0.01251 0.02885 0.00000 0.15006 25 A9 0.03806 0.04811 0.00000 0.15883 26 A10 -0.10321 -0.07825 0.00075 0.18319 27 A11 0.04275 0.02396 0.00000 0.19210 28 A12 0.01952 0.02858 0.00148 0.30226 29 A13 -0.05057 -0.01872 0.00000 0.36030 30 A14 -0.00365 -0.00819 0.00000 0.36030 31 A15 0.01867 0.00169 -0.00004 0.36031 32 A16 -0.10321 -0.07825 -0.00002 0.36041 33 A17 -0.00365 -0.00819 0.00000 0.36058 34 A18 -0.05057 -0.01872 0.00000 0.36058 35 A19 0.01952 0.02858 0.00000 0.36058 36 A20 0.04275 0.02396 -0.00001 0.36114 37 A21 0.01867 0.00169 0.00000 0.36369 38 A22 -0.02323 -0.07411 0.00000 0.39346 39 A23 0.03806 0.04811 0.00057 0.39570 40 A24 -0.01251 0.02885 0.00000 0.41530 41 A25 0.11029 0.11609 -0.00205 0.43882 42 A26 -0.00103 0.06234 -0.00067 0.48059 43 A27 0.05631 -0.01335 0.000001000.00000 44 A28 -0.01648 -0.01402 0.000001000.00000 45 A29 -0.05254 -0.05928 0.000001000.00000 46 A30 -0.01527 -0.00914 0.000001000.00000 47 D1 0.05960 0.05039 0.000001000.00000 48 D2 0.04448 0.03080 0.000001000.00000 49 D3 0.18153 0.08691 0.000001000.00000 50 D4 0.16641 0.06732 0.000001000.00000 51 D5 -0.00006 -0.08901 0.000001000.00000 52 D6 -0.01517 -0.10860 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00156 -0.02351 0.000001000.00000 55 D9 0.00744 -0.02617 0.000001000.00000 56 D10 -0.00744 0.02617 0.000001000.00000 57 D11 -0.00900 0.00266 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00156 0.02351 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00900 -0.00266 0.000001000.00000 62 D16 0.04913 0.04858 0.000001000.00000 63 D17 0.16416 0.11535 0.000001000.00000 64 D18 -0.01046 0.00149 0.000001000.00000 65 D19 0.05413 0.06430 0.000001000.00000 66 D20 0.16916 0.13108 0.000001000.00000 67 D21 -0.00546 0.01722 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00178 0.01414 0.000001000.00000 70 D24 0.01397 0.01178 0.000001000.00000 71 D25 -0.01397 -0.01178 0.000001000.00000 72 D26 -0.01219 0.00236 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00178 -0.01414 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01219 -0.00236 0.000001000.00000 77 D31 -0.04913 -0.04858 0.000001000.00000 78 D32 -0.05413 -0.06430 0.000001000.00000 79 D33 0.01046 -0.00149 0.000001000.00000 80 D34 0.00546 -0.01722 0.000001000.00000 81 D35 -0.16416 -0.11535 0.000001000.00000 82 D36 -0.16916 -0.13108 0.000001000.00000 83 D37 -0.05960 -0.05039 0.000001000.00000 84 D38 0.00006 0.08901 0.000001000.00000 85 D39 -0.18153 -0.08691 0.000001000.00000 86 D40 -0.04448 -0.03080 0.000001000.00000 87 D41 0.01517 0.10860 0.000001000.00000 88 D42 -0.16641 -0.06732 0.000001000.00000 RFO step: Lambda0=9.873518050D-07 Lambda=-6.72352427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406256 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 ClnCor: largest displacement from symmetrization is 5.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00011 0.00000 0.00078 0.00078 2.61163 R2 4.04163 0.00056 0.00000 0.00906 0.00906 4.05069 R3 2.02933 0.00003 0.00000 -0.00011 -0.00011 2.02923 R4 2.02978 0.00002 0.00000 0.00002 0.00002 2.02980 R5 2.60998 0.00010 0.00000 -0.00053 -0.00053 2.60945 R6 2.03508 -0.00058 0.00000 -0.00061 -0.00061 2.03447 R7 4.04217 0.00056 0.00000 0.01947 0.01947 4.06164 R8 2.02936 0.00001 0.00000 -0.00021 -0.00021 2.02914 R9 2.03007 -0.00003 0.00000 -0.00034 -0.00034 2.02974 R10 2.60998 0.00010 0.00000 -0.00053 -0.00053 2.60945 R11 2.03007 -0.00003 0.00000 -0.00034 -0.00034 2.02974 R12 2.02936 0.00001 0.00000 -0.00021 -0.00021 2.02914 R13 2.61085 -0.00011 0.00000 0.00078 0.00078 2.61163 R14 2.03508 -0.00058 0.00000 -0.00061 -0.00061 2.03447 R15 2.02978 0.00002 0.00000 0.00002 0.00002 2.02980 R16 2.02933 0.00003 0.00000 -0.00011 -0.00011 2.02923 A1 1.80183 0.00002 0.00000 -0.00118 -0.00117 1.80066 A2 2.08716 0.00001 0.00000 0.00269 0.00268 2.08984 A3 2.07691 -0.00010 0.00000 -0.00244 -0.00245 2.07446 A4 1.75313 0.00059 0.00000 0.00639 0.00638 1.75950 A5 1.60079 -0.00031 0.00000 -0.00432 -0.00434 1.59646 A6 2.00439 -0.00008 0.00000 -0.00092 -0.00090 2.00349 A7 2.11914 0.00095 0.00000 0.00417 0.00417 2.12331 A8 2.05258 -0.00043 0.00000 -0.00213 -0.00213 2.05045 A9 2.05449 -0.00060 0.00000 -0.00299 -0.00299 2.05151 A10 1.80181 0.00001 0.00000 -0.00311 -0.00310 1.79870 A11 2.08959 -0.00010 0.00000 0.00139 0.00138 2.09097 A12 2.07476 0.00002 0.00000 0.00179 0.00176 2.07652 A13 1.75702 0.00049 0.00000 -0.00025 -0.00025 1.75677 A14 1.59894 -0.00032 0.00000 -0.00606 -0.00605 1.59289 A15 2.00289 -0.00001 0.00000 0.00153 0.00152 2.00440 A16 1.80181 0.00001 0.00000 -0.00311 -0.00310 1.79870 A17 1.59894 -0.00032 0.00000 -0.00606 -0.00605 1.59289 A18 1.75702 0.00049 0.00000 -0.00025 -0.00025 1.75677 A19 2.07476 0.00002 0.00000 0.00179 0.00176 2.07652 A20 2.08959 -0.00010 0.00000 0.00139 0.00138 2.09097 A21 2.00289 -0.00001 0.00000 0.00153 0.00152 2.00440 A22 2.11914 0.00095 0.00000 0.00417 0.00417 2.12331 A23 2.05449 -0.00060 0.00000 -0.00299 -0.00299 2.05151 A24 2.05258 -0.00043 0.00000 -0.00213 -0.00213 2.05045 A25 1.80183 0.00002 0.00000 -0.00118 -0.00117 1.80066 A26 1.60079 -0.00031 0.00000 -0.00432 -0.00434 1.59646 A27 1.75313 0.00059 0.00000 0.00639 0.00638 1.75950 A28 2.07691 -0.00010 0.00000 -0.00244 -0.00245 2.07446 A29 2.08716 0.00001 0.00000 0.00269 0.00268 2.08984 A30 2.00439 -0.00008 0.00000 -0.00092 -0.00090 2.00349 D1 1.13811 -0.00054 0.00000 0.00267 0.00267 1.14078 D2 -1.63910 -0.00018 0.00000 0.00625 0.00625 -1.63285 D3 3.06408 0.00022 0.00000 0.01101 0.01102 3.07509 D4 0.28687 0.00058 0.00000 0.01459 0.01459 0.30146 D5 -0.59906 -0.00015 0.00000 0.00934 0.00933 -0.58973 D6 2.90691 0.00021 0.00000 0.01292 0.01291 2.91982 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10052 0.00019 0.00000 0.00400 0.00399 -2.09653 D9 2.16412 0.00027 0.00000 0.00510 0.00511 2.16922 D10 -2.16412 -0.00027 0.00000 -0.00510 -0.00511 -2.16922 D11 2.01855 -0.00008 0.00000 -0.00111 -0.00112 2.01743 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10052 -0.00019 0.00000 -0.00400 -0.00399 2.09653 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01855 0.00008 0.00000 0.00111 0.00112 -2.01743 D16 -1.13810 0.00055 0.00000 -0.00169 -0.00169 -1.13979 D17 -3.07001 -0.00002 0.00000 0.00014 0.00014 -3.06986 D18 0.59614 0.00018 0.00000 -0.01015 -0.01016 0.58598 D19 1.63873 0.00022 0.00000 -0.00510 -0.00510 1.63363 D20 -0.29318 -0.00035 0.00000 -0.00327 -0.00326 -0.29644 D21 -2.91021 -0.00015 0.00000 -0.01356 -0.01357 -2.92378 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09774 -0.00007 0.00000 -0.00041 -0.00040 2.09734 D24 -2.16837 -0.00009 0.00000 -0.00022 -0.00021 -2.16859 D25 2.16837 0.00009 0.00000 0.00022 0.00021 2.16859 D26 -2.01707 0.00002 0.00000 -0.00019 -0.00019 -2.01726 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09774 0.00007 0.00000 0.00041 0.00040 -2.09734 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01707 -0.00002 0.00000 0.00019 0.00019 2.01726 D31 1.13810 -0.00055 0.00000 0.00169 0.00169 1.13979 D32 -1.63873 -0.00022 0.00000 0.00510 0.00510 -1.63363 D33 -0.59614 -0.00018 0.00000 0.01015 0.01016 -0.58598 D34 2.91021 0.00015 0.00000 0.01356 0.01357 2.92378 D35 3.07001 0.00002 0.00000 -0.00014 -0.00014 3.06986 D36 0.29318 0.00035 0.00000 0.00327 0.00326 0.29644 D37 -1.13811 0.00054 0.00000 -0.00267 -0.00267 -1.14078 D38 0.59906 0.00015 0.00000 -0.00934 -0.00933 0.58973 D39 -3.06408 -0.00022 0.00000 -0.01101 -0.01102 -3.07509 D40 1.63910 0.00018 0.00000 -0.00625 -0.00625 1.63285 D41 -2.90691 -0.00021 0.00000 -0.01292 -0.01291 -2.91982 D42 -0.28687 -0.00058 0.00000 -0.01459 -0.01459 -0.30146 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.016035 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-3.322462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946630 1.806921 1.000081 2 6 0 -1.275420 1.668855 -0.200076 3 6 0 -0.798021 0.445453 -0.626878 4 6 0 0.707642 -0.024480 0.833174 5 6 0 0.667356 1.062494 1.683848 6 6 0 -0.445027 1.338255 2.456196 7 1 0 -2.250849 2.782084 1.331136 8 1 0 -0.831143 2.552490 -0.625360 9 1 0 1.351030 1.871411 1.490708 10 1 0 -1.028681 0.520118 2.835325 11 1 0 -0.467022 2.225333 3.060926 12 1 0 -2.568895 1.000835 1.341769 13 1 0 -0.223412 0.382987 -1.531820 14 1 0 -1.348775 -0.442967 -0.379793 15 1 0 0.190129 -0.923274 1.112493 16 1 0 1.560424 -0.173766 0.197979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382013 0.000000 3 C 2.412445 1.380862 0.000000 4 C 3.229093 2.804910 2.149328 0.000000 5 C 2.802611 2.773305 2.804910 1.380862 0.000000 6 C 2.143533 2.802611 3.229093 2.412445 1.382013 7 H 1.073820 2.129636 3.377036 4.108215 3.405483 8 H 2.107662 1.076596 2.107297 3.337057 3.130179 9 H 3.334582 3.130179 3.337057 2.107297 1.076596 10 H 2.422110 3.254864 3.470682 2.705553 2.120522 11 H 2.571263 3.405483 4.108215 3.377036 2.129636 12 H 1.074123 2.120522 2.705553 3.470682 3.254864 13 H 3.377512 2.129253 1.073777 2.574118 3.405248 14 H 2.706192 2.120723 1.074090 2.423895 3.254198 15 H 3.468767 3.254198 2.423895 1.074090 2.120723 16 H 4.106814 3.405248 2.574118 1.073777 2.129253 6 7 8 9 10 6 C 0.000000 7 H 2.571263 0.000000 8 H 3.334582 2.428200 0.000000 9 H 2.107662 3.718645 3.115042 0.000000 10 H 1.074123 2.978719 4.018196 3.049100 0.000000 11 H 1.073820 2.546406 3.718645 2.428200 1.809451 12 H 2.422110 1.809451 3.049100 4.018196 2.198649 13 H 4.106814 4.250021 2.428528 3.718864 4.442884 14 H 3.468767 3.760580 3.049755 4.017968 3.371495 15 H 2.706192 4.442505 4.017968 3.049755 2.556762 16 H 3.377512 4.954483 3.718864 2.428528 3.760391 11 12 13 14 15 11 H 0.000000 12 H 2.978719 0.000000 13 H 4.954483 3.760391 0.000000 14 H 4.442505 2.556762 1.809919 0.000000 15 H 3.760580 3.371495 2.978208 2.196779 0.000000 16 H 4.250021 4.442884 2.546419 2.978208 1.809919 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179518 -1.206322 -1.071766 2 6 0 -0.416431 0.000182 -1.386652 3 6 0 0.179518 1.206121 -1.074664 4 6 0 0.179518 1.206121 1.074664 5 6 0 -0.416431 0.000182 1.386652 6 6 0 0.179518 -1.206322 1.071766 7 1 0 -0.338679 -2.125008 -1.273203 8 1 0 -1.479381 -0.000363 -1.557521 9 1 0 -1.479381 -0.000363 1.557521 10 1 0 1.250882 -1.278146 1.099324 11 1 0 -0.338679 -2.125008 1.273203 12 1 0 1.250882 -1.278146 -1.099324 13 1 0 -0.339342 2.125013 -1.273209 14 1 0 1.250896 1.278616 -1.098389 15 1 0 1.250896 1.278616 1.098389 16 1 0 -0.339342 2.125013 1.273209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318761 3.7543528 2.3798605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.7722536584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973680 0.000000 0.000000 0.227920 Ang= 26.35 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602781500 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001358947 -0.000118617 0.000807313 2 6 -0.000753238 -0.000781463 -0.000742883 3 6 0.000140670 0.001033751 0.000322118 4 6 0.000012699 0.001073692 0.000198024 5 6 0.000453699 -0.001158161 0.000427491 6 6 -0.000779521 0.000548821 -0.001266375 7 1 -0.000189007 0.000008540 -0.000207108 8 1 -0.000104016 -0.000235056 0.000016049 9 1 -0.000089205 -0.000239679 0.000030411 10 1 0.000073255 -0.000042107 0.000234192 11 1 0.000196229 -0.000111697 0.000166458 12 1 -0.000234433 0.000053926 -0.000064175 13 1 -0.000271930 0.000065199 -0.000166159 14 1 -0.000083486 0.000016321 -0.000097511 15 1 0.000096259 -0.000039780 0.000076789 16 1 0.000173077 -0.000073692 0.000265367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358947 RMS 0.000490078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934478 RMS 0.000224357 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17481 0.00600 0.01433 0.01665 0.02059 Eigenvalues --- 0.02411 0.04124 0.04404 0.05309 0.05672 Eigenvalues --- 0.06296 0.06448 0.06624 0.06668 0.07365 Eigenvalues --- 0.07890 0.08013 0.08274 0.08465 0.08686 Eigenvalues --- 0.09696 0.09893 0.14867 0.14999 0.15845 Eigenvalues --- 0.16327 0.19218 0.27274 0.36030 0.36030 Eigenvalues --- 0.36030 0.36042 0.36058 0.36058 0.36058 Eigenvalues --- 0.36114 0.36369 0.38709 0.39356 0.41049 Eigenvalues --- 0.41543 0.476931000.000001000.000001000.00000 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 R2 R1 R13 R5 1 0.62083 -0.54003 0.17511 0.17511 -0.17214 R10 D36 D20 D35 D17 1 -0.17214 -0.13083 0.13083 -0.11145 0.11145 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06564 0.17511 0.00094 -0.17481 2 R2 -0.56387 -0.54003 0.00000 0.00600 3 R3 0.00436 -0.00162 0.00000 0.01433 4 R4 0.00366 -0.00021 0.00000 0.01665 5 R5 -0.06303 -0.17214 0.00000 0.02059 6 R6 0.00001 0.03394 -0.00024 0.02411 7 R7 0.58034 0.62083 0.00000 0.04124 8 R8 -0.00388 -0.00307 0.00015 0.04404 9 R9 -0.00319 0.00058 0.00000 0.05309 10 R10 -0.06303 -0.17214 -0.00023 0.05672 11 R11 -0.00319 0.00058 0.00000 0.06296 12 R12 -0.00388 -0.00307 0.00000 0.06448 13 R13 0.06564 0.17511 0.00000 0.06624 14 R14 0.00001 0.03394 0.00006 0.06668 15 R15 0.00366 -0.00021 -0.00008 0.07365 16 R16 0.00436 -0.00162 0.00000 0.07890 17 A1 0.10957 0.10980 -0.00001 0.08013 18 A2 -0.05311 -0.05660 0.00000 0.08274 19 A3 -0.01618 -0.01033 -0.00012 0.08465 20 A4 0.05606 -0.01374 0.00000 0.08686 21 A5 -0.00004 0.04758 -0.00011 0.09696 22 A6 -0.01524 -0.00492 -0.00015 0.09893 23 A7 -0.02304 -0.06053 0.00021 0.14867 24 A8 -0.01235 0.02357 0.00000 0.14999 25 A9 0.03794 0.04139 0.00000 0.15845 26 A10 -0.10396 -0.08750 0.00088 0.16327 27 A11 0.04234 0.02742 0.00000 0.19218 28 A12 0.01870 0.03256 0.00053 0.27274 29 A13 -0.05039 -0.01803 0.00000 0.36030 30 A14 -0.00264 -0.02459 0.00000 0.36030 31 A15 0.01815 0.00548 -0.00008 0.36030 32 A16 -0.10396 -0.08750 0.00007 0.36042 33 A17 -0.00264 -0.02459 -0.00002 0.36058 34 A18 -0.05039 -0.01803 0.00000 0.36058 35 A19 0.01870 0.03256 0.00000 0.36058 36 A20 0.04234 0.02742 0.00000 0.36114 37 A21 0.01815 0.00548 0.00000 0.36369 38 A22 -0.02304 -0.06053 -0.00006 0.38709 39 A23 0.03794 0.04139 0.00000 0.39356 40 A24 -0.01235 0.02357 -0.00103 0.41049 41 A25 0.10957 0.10980 0.00000 0.41543 42 A26 -0.00004 0.04758 -0.00109 0.47693 43 A27 0.05606 -0.01374 0.000001000.00000 44 A28 -0.01618 -0.01033 0.000001000.00000 45 A29 -0.05311 -0.05660 0.000001000.00000 46 A30 -0.01524 -0.00492 0.000001000.00000 47 D1 0.06079 0.05958 0.000001000.00000 48 D2 0.04493 0.03661 0.000001000.00000 49 D3 0.18236 0.09292 0.000001000.00000 50 D4 0.16649 0.06996 0.000001000.00000 51 D5 0.00082 -0.05898 0.000001000.00000 52 D6 -0.01505 -0.08195 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00128 -0.02100 0.000001000.00000 55 D9 0.00762 -0.02497 0.000001000.00000 56 D10 -0.00762 0.02497 0.000001000.00000 57 D11 -0.00891 0.00397 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00128 0.02100 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00891 -0.00397 0.000001000.00000 62 D16 0.04756 0.04059 0.000001000.00000 63 D17 0.16321 0.11145 0.000001000.00000 64 D18 -0.01160 -0.03037 0.000001000.00000 65 D19 0.05333 0.05997 0.000001000.00000 66 D20 0.16898 0.13083 0.000001000.00000 67 D21 -0.00583 -0.01099 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00202 0.01288 0.000001000.00000 70 D24 0.01425 0.01103 0.000001000.00000 71 D25 -0.01425 -0.01103 0.000001000.00000 72 D26 -0.01223 0.00185 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00202 -0.01288 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01223 -0.00185 0.000001000.00000 77 D31 -0.04756 -0.04059 0.000001000.00000 78 D32 -0.05333 -0.05997 0.000001000.00000 79 D33 0.01160 0.03037 0.000001000.00000 80 D34 0.00583 0.01099 0.000001000.00000 81 D35 -0.16321 -0.11145 0.000001000.00000 82 D36 -0.16898 -0.13083 0.000001000.00000 83 D37 -0.06079 -0.05958 0.000001000.00000 84 D38 -0.00082 0.05898 0.000001000.00000 85 D39 -0.18236 -0.09292 0.000001000.00000 86 D40 -0.04493 -0.03661 0.000001000.00000 87 D41 0.01505 0.08195 0.000001000.00000 88 D42 -0.16649 -0.06996 0.000001000.00000 RFO step: Lambda0=5.061684800D-06 Lambda=-1.56413928D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110179 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61163 -0.00010 0.00000 -0.00093 -0.00093 2.61069 R2 4.05069 -0.00045 0.00000 -0.00147 -0.00147 4.04922 R3 2.02923 0.00000 0.00000 0.00007 0.00007 2.02930 R4 2.02980 0.00007 0.00000 0.00024 0.00024 2.03004 R5 2.60945 -0.00093 0.00000 -0.00013 -0.00013 2.60932 R6 2.03447 -0.00024 0.00000 -0.00023 -0.00023 2.03424 R7 4.06164 0.00065 0.00000 -0.00742 -0.00742 4.05422 R8 2.02914 -0.00001 0.00000 0.00005 0.00005 2.02920 R9 2.02974 0.00001 0.00000 0.00006 0.00006 2.02979 R10 2.60945 -0.00093 0.00000 -0.00013 -0.00013 2.60932 R11 2.02974 0.00001 0.00000 0.00006 0.00006 2.02979 R12 2.02914 -0.00001 0.00000 0.00005 0.00005 2.02920 R13 2.61163 -0.00010 0.00000 -0.00093 -0.00093 2.61069 R14 2.03447 -0.00024 0.00000 -0.00023 -0.00023 2.03424 R15 2.02980 0.00007 0.00000 0.00024 0.00024 2.03004 R16 2.02923 0.00000 0.00000 0.00007 0.00007 2.02930 A1 1.80066 0.00021 0.00000 0.00074 0.00074 1.80140 A2 2.08984 -0.00015 0.00000 -0.00030 -0.00030 2.08953 A3 2.07446 0.00000 0.00000 -0.00030 -0.00030 2.07417 A4 1.75950 0.00022 0.00000 0.00144 0.00144 1.76095 A5 1.59646 -0.00009 0.00000 0.00019 0.00019 1.59664 A6 2.00349 -0.00002 0.00000 -0.00062 -0.00062 2.00286 A7 2.12331 0.00012 0.00000 -0.00039 -0.00039 2.12292 A8 2.05045 -0.00002 0.00000 0.00022 0.00022 2.05067 A9 2.05151 -0.00015 0.00000 -0.00028 -0.00028 2.05122 A10 1.79870 0.00007 0.00000 0.00183 0.00183 1.80054 A11 2.09097 -0.00012 0.00000 -0.00089 -0.00089 2.09008 A12 2.07652 -0.00002 0.00000 -0.00096 -0.00097 2.07555 A13 1.75677 0.00035 0.00000 0.00245 0.00245 1.75922 A14 1.59289 -0.00014 0.00000 0.00040 0.00040 1.59329 A15 2.00440 0.00000 0.00000 -0.00050 -0.00050 2.00390 A16 1.79870 0.00007 0.00000 0.00183 0.00183 1.80054 A17 1.59289 -0.00014 0.00000 0.00040 0.00040 1.59329 A18 1.75677 0.00035 0.00000 0.00245 0.00245 1.75922 A19 2.07652 -0.00002 0.00000 -0.00096 -0.00097 2.07555 A20 2.09097 -0.00012 0.00000 -0.00089 -0.00089 2.09008 A21 2.00440 0.00000 0.00000 -0.00050 -0.00050 2.00390 A22 2.12331 0.00012 0.00000 -0.00039 -0.00039 2.12292 A23 2.05151 -0.00015 0.00000 -0.00028 -0.00028 2.05122 A24 2.05045 -0.00002 0.00000 0.00022 0.00022 2.05067 A25 1.80066 0.00021 0.00000 0.00074 0.00074 1.80140 A26 1.59646 -0.00009 0.00000 0.00019 0.00019 1.59664 A27 1.75950 0.00022 0.00000 0.00144 0.00144 1.76095 A28 2.07446 0.00000 0.00000 -0.00030 -0.00030 2.07417 A29 2.08984 -0.00015 0.00000 -0.00030 -0.00030 2.08953 A30 2.00349 -0.00002 0.00000 -0.00062 -0.00062 2.00286 D1 1.14078 -0.00032 0.00000 -0.00274 -0.00274 1.13805 D2 -1.63285 -0.00012 0.00000 -0.00128 -0.00128 -1.63413 D3 3.07509 0.00003 0.00000 -0.00057 -0.00057 3.07453 D4 0.30146 0.00023 0.00000 0.00089 0.00089 0.30235 D5 -0.58973 -0.00034 0.00000 -0.00330 -0.00330 -0.59303 D6 2.91982 -0.00014 0.00000 -0.00185 -0.00185 2.91798 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09653 -0.00001 0.00000 0.00013 0.00013 -2.09640 D9 2.16922 0.00001 0.00000 0.00055 0.00055 2.16978 D10 -2.16922 -0.00001 0.00000 -0.00055 -0.00055 -2.16978 D11 2.01743 -0.00001 0.00000 -0.00042 -0.00042 2.01701 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09653 0.00001 0.00000 -0.00013 -0.00013 2.09640 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01743 0.00001 0.00000 0.00042 0.00042 -2.01701 D16 -1.13979 0.00039 0.00000 0.00218 0.00218 -1.13761 D17 -3.06986 -0.00004 0.00000 -0.00173 -0.00173 -3.07159 D18 0.58598 0.00026 0.00000 0.00344 0.00344 0.58942 D19 1.63363 0.00022 0.00000 0.00083 0.00083 1.63446 D20 -0.29644 -0.00021 0.00000 -0.00309 -0.00308 -0.29953 D21 -2.92378 0.00009 0.00000 0.00209 0.00209 -2.92169 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09734 -0.00005 0.00000 -0.00059 -0.00059 2.09674 D24 -2.16859 -0.00004 0.00000 -0.00074 -0.00074 -2.16932 D25 2.16859 0.00004 0.00000 0.00074 0.00074 2.16932 D26 -2.01726 -0.00001 0.00000 0.00014 0.00014 -2.01712 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09734 0.00005 0.00000 0.00059 0.00059 -2.09674 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01726 0.00001 0.00000 -0.00014 -0.00014 2.01712 D31 1.13979 -0.00039 0.00000 -0.00218 -0.00218 1.13761 D32 -1.63363 -0.00022 0.00000 -0.00083 -0.00083 -1.63446 D33 -0.58598 -0.00026 0.00000 -0.00344 -0.00344 -0.58942 D34 2.92378 -0.00009 0.00000 -0.00209 -0.00209 2.92169 D35 3.06986 0.00004 0.00000 0.00173 0.00173 3.07159 D36 0.29644 0.00021 0.00000 0.00309 0.00308 0.29953 D37 -1.14078 0.00032 0.00000 0.00274 0.00274 -1.13805 D38 0.58973 0.00034 0.00000 0.00330 0.00330 0.59303 D39 -3.07509 -0.00003 0.00000 0.00057 0.00057 -3.07453 D40 1.63285 0.00012 0.00000 0.00128 0.00128 1.63413 D41 -2.91982 0.00014 0.00000 0.00185 0.00185 -2.91798 D42 -0.30146 -0.00023 0.00000 -0.00089 -0.00089 -0.30235 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.003304 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-5.290804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946002 1.806816 0.999972 2 6 0 -1.275988 1.668652 -0.200274 3 6 0 -0.796569 0.445556 -0.625453 4 6 0 0.706344 -0.023519 0.831932 5 6 0 0.667471 1.062079 1.684312 6 6 0 -0.444944 1.338321 2.455558 7 1 0 -2.251433 2.781980 1.330027 8 1 0 -0.832891 2.552200 -0.626661 9 1 0 1.352148 1.870227 1.492186 10 1 0 -1.028608 0.520162 2.834992 11 1 0 -0.466009 2.224731 3.061366 12 1 0 -2.568563 1.000798 1.341687 13 1 0 -0.224152 0.383419 -1.531837 14 1 0 -1.347710 -0.442713 -0.378559 15 1 0 0.189053 -0.922353 1.111650 16 1 0 1.560559 -0.173607 0.198810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381520 0.000000 3 C 2.411686 1.380791 0.000000 4 C 3.226964 2.803307 2.145402 0.000000 5 C 2.802355 2.774280 2.803307 1.380791 0.000000 6 C 2.142753 2.802355 3.226964 2.411686 1.381520 7 H 1.073857 2.129040 3.376301 4.106989 3.406403 8 H 2.107261 1.076475 2.106958 3.336325 3.132435 9 H 3.335279 3.132435 3.336325 2.106958 1.076475 10 H 2.421650 3.254698 3.469018 2.705160 2.120005 11 H 2.571843 3.406403 4.106989 3.376301 2.129040 12 H 1.074252 2.120005 2.705160 3.469018 3.254698 13 H 3.376520 2.128672 1.073804 2.572708 3.405758 14 H 2.705307 2.120093 1.074120 2.420775 3.252813 15 H 3.466885 3.252813 2.420775 1.074120 2.120093 16 H 4.106082 3.405758 2.572708 1.073804 2.128672 6 7 8 9 10 6 C 0.000000 7 H 2.571843 0.000000 8 H 3.335279 2.427692 0.000000 9 H 2.107261 3.720670 3.119134 0.000000 10 H 1.074252 2.979269 4.018772 3.048573 0.000000 11 H 1.073857 2.548686 3.720670 2.427692 1.809231 12 H 2.421650 1.809231 3.048573 4.018772 2.198279 13 H 4.106082 4.248909 2.427656 3.720219 4.442414 14 H 3.466885 3.759605 3.048950 4.017289 3.369846 15 H 2.705307 4.441367 4.017289 3.048950 2.556061 16 H 3.376520 4.954435 3.720219 2.427656 3.759595 11 12 13 14 15 11 H 0.000000 12 H 2.979269 0.000000 13 H 4.954435 3.759595 0.000000 14 H 4.441367 2.556061 1.809676 0.000000 15 H 3.759605 3.369846 2.977214 2.193723 0.000000 16 H 4.248909 4.442414 2.547667 2.977214 1.809676 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179226 -1.205920 -1.071377 2 6 0 -0.415958 0.000168 -1.387140 3 6 0 0.179226 1.205766 -1.072701 4 6 0 0.179226 1.205766 1.072701 5 6 0 -0.415958 0.000168 1.387140 6 6 0 0.179226 -1.205920 1.071377 7 1 0 -0.338679 -2.124477 -1.274343 8 1 0 -1.478534 -0.000079 -1.559567 9 1 0 -1.478534 -0.000079 1.559567 10 1 0 1.250697 -1.278010 1.099140 11 1 0 -0.338679 -2.124477 1.274343 12 1 0 1.250697 -1.278010 -1.099140 13 1 0 -0.339093 2.124432 -1.273834 14 1 0 1.250639 1.278051 -1.096861 15 1 0 1.250639 1.278051 1.096861 16 1 0 -0.339093 2.124432 1.273834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350924 3.7570469 2.3813338 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8349069794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602790043 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000714904 -0.000015850 0.000681633 2 6 -0.000630265 -0.000357266 -0.000576426 3 6 0.000267687 0.000474829 0.000117332 4 6 0.000038741 0.000546285 -0.000104678 5 6 0.000427496 -0.000687403 0.000449292 6 6 -0.000640355 0.000407140 -0.000632571 7 1 -0.000110010 0.000006731 -0.000127264 8 1 -0.000071900 -0.000129086 -0.000002944 9 1 -0.000038072 -0.000139644 0.000029859 10 1 0.000024296 0.000040118 0.000110296 11 1 0.000121147 -0.000065415 0.000096890 12 1 -0.000092235 0.000076489 -0.000002704 13 1 -0.000179269 0.000007164 -0.000124844 14 1 -0.000090409 -0.000003242 -0.000150479 15 1 0.000140549 -0.000075327 0.000073484 16 1 0.000117693 -0.000085521 0.000163123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714904 RMS 0.000308703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519877 RMS 0.000138415 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15379 0.00600 0.00869 0.01431 0.01793 Eigenvalues --- 0.02060 0.04127 0.04409 0.05311 0.05534 Eigenvalues --- 0.06296 0.06455 0.06631 0.06673 0.07366 Eigenvalues --- 0.07884 0.07946 0.08276 0.08342 0.08690 Eigenvalues --- 0.09737 0.09852 0.11639 0.14992 0.15036 Eigenvalues --- 0.15865 0.19227 0.25341 0.36030 0.36030 Eigenvalues --- 0.36033 0.36046 0.36058 0.36058 0.36059 Eigenvalues --- 0.36114 0.36369 0.37867 0.39355 0.39940 Eigenvalues --- 0.41543 0.478011000.000001000.000001000.00000 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: R2 R7 R1 R13 R5 1 0.61434 -0.53096 -0.17382 -0.17382 0.17126 R10 A1 A25 D42 D4 1 0.17126 -0.12500 -0.12500 0.11347 -0.11347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06560 -0.17382 -0.00067 -0.15379 2 R2 -0.56415 0.61434 0.00000 0.00600 3 R3 0.00435 0.00027 -0.00047 0.00869 4 R4 0.00365 -0.00305 0.00000 0.01431 5 R5 -0.06306 0.17126 0.00003 0.01793 6 R6 0.00002 -0.03452 0.00000 0.02060 7 R7 0.58011 -0.53096 0.00000 0.04127 8 R8 -0.00389 0.00260 0.00025 0.04409 9 R9 -0.00320 -0.00078 0.00000 0.05311 10 R10 -0.06306 0.17126 -0.00010 0.05534 11 R11 -0.00320 -0.00078 0.00000 0.06296 12 R12 -0.00389 0.00260 0.00000 0.06455 13 R13 0.06560 -0.17382 0.00000 0.06631 14 R14 0.00002 -0.03452 0.00002 0.06673 15 R15 0.00365 -0.00305 -0.00004 0.07366 16 R16 0.00435 0.00027 0.00000 0.07884 17 A1 0.10988 -0.12500 0.00012 0.07946 18 A2 -0.05338 0.05823 0.00000 0.08276 19 A3 -0.01626 0.02292 -0.00017 0.08342 20 A4 0.05602 -0.01234 0.00000 0.08690 21 A5 -0.00033 -0.06011 -0.00004 0.09737 22 A6 -0.01532 0.01896 -0.00011 0.09852 23 A7 -0.02310 0.07085 0.00072 0.11639 24 A8 -0.01235 -0.02557 0.00000 0.14992 25 A9 0.03794 -0.03963 0.00008 0.15036 26 A10 -0.10371 0.06935 0.00000 0.15865 27 A11 0.04276 -0.02191 0.00000 0.19227 28 A12 0.01897 -0.02020 0.00039 0.25341 29 A13 -0.05056 -0.01077 0.00000 0.36030 30 A14 -0.00296 0.02301 0.00000 0.36030 31 A15 0.01837 0.00083 0.00001 0.36033 32 A16 -0.10371 0.06935 0.00000 0.36046 33 A17 -0.00296 0.02301 0.00000 0.36058 34 A18 -0.05056 -0.01077 0.00000 0.36058 35 A19 0.01897 -0.02020 0.00001 0.36059 36 A20 0.04276 -0.02191 -0.00002 0.36114 37 A21 0.01837 0.00083 0.00000 0.36369 38 A22 -0.02310 0.07085 -0.00024 0.37867 39 A23 0.03794 -0.03963 0.00000 0.39355 40 A24 -0.01235 -0.02557 -0.00038 0.39940 41 A25 0.10988 -0.12500 0.00000 0.41543 42 A26 -0.00033 -0.06011 -0.00005 0.47801 43 A27 0.05602 -0.01234 0.000001000.00000 44 A28 -0.01626 0.02292 0.000001000.00000 45 A29 -0.05338 0.05823 0.000001000.00000 46 A30 -0.01532 0.01896 0.000001000.00000 47 D1 0.06027 -0.02985 0.000001000.00000 48 D2 0.04461 -0.03784 0.000001000.00000 49 D3 0.18190 -0.10548 0.000001000.00000 50 D4 0.16624 -0.11347 0.000001000.00000 51 D5 0.00051 0.10852 0.000001000.00000 52 D6 -0.01515 0.10053 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00123 0.01413 0.000001000.00000 55 D9 0.00779 0.00975 0.000001000.00000 56 D10 -0.00779 -0.00975 0.000001000.00000 57 D11 -0.00902 0.00438 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00123 -0.01413 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00902 -0.00438 0.000001000.00000 62 D16 0.04803 -0.06872 0.000001000.00000 63 D17 0.16353 -0.09367 0.000001000.00000 64 D18 -0.01118 -0.00659 0.000001000.00000 65 D19 0.05355 -0.05788 0.000001000.00000 66 D20 0.16905 -0.08283 0.000001000.00000 67 D21 -0.00566 0.00425 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00210 -0.00326 0.000001000.00000 70 D24 0.01439 0.00145 0.000001000.00000 71 D25 -0.01439 -0.00145 0.000001000.00000 72 D26 -0.01229 -0.00471 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00210 0.00326 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01229 0.00471 0.000001000.00000 77 D31 -0.04803 0.06872 0.000001000.00000 78 D32 -0.05355 0.05788 0.000001000.00000 79 D33 0.01118 0.00659 0.000001000.00000 80 D34 0.00566 -0.00425 0.000001000.00000 81 D35 -0.16353 0.09367 0.000001000.00000 82 D36 -0.16905 0.08283 0.000001000.00000 83 D37 -0.06027 0.02985 0.000001000.00000 84 D38 -0.00051 -0.10852 0.000001000.00000 85 D39 -0.18190 0.10548 0.000001000.00000 86 D40 -0.04461 0.03784 0.000001000.00000 87 D41 0.01515 -0.10053 0.000001000.00000 88 D42 -0.16624 0.11347 0.000001000.00000 RFO step: Lambda0=2.924090628D-06 Lambda=-3.37711528D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402990 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00002526 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001826 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00018 0.00000 0.00067 0.00067 2.61136 R2 4.04922 -0.00025 0.00000 -0.00775 -0.00775 4.04147 R3 2.02930 0.00000 0.00000 0.00025 0.00025 2.02955 R4 2.03004 0.00000 0.00000 0.00008 0.00008 2.03013 R5 2.60932 -0.00026 0.00000 0.00338 0.00338 2.61270 R6 2.03424 -0.00013 0.00000 0.00046 0.00046 2.03470 R7 4.05422 0.00052 0.00000 -0.02117 -0.02117 4.03305 R8 2.02920 0.00001 0.00000 0.00038 0.00038 2.02957 R9 2.02979 0.00001 0.00000 0.00037 0.00037 2.03016 R10 2.60932 -0.00026 0.00000 0.00338 0.00338 2.61270 R11 2.02979 0.00001 0.00000 0.00037 0.00037 2.03016 R12 2.02920 0.00001 0.00000 0.00038 0.00038 2.02957 R13 2.61069 0.00018 0.00000 0.00067 0.00067 2.61136 R14 2.03424 -0.00013 0.00000 0.00046 0.00046 2.03470 R15 2.03004 0.00000 0.00000 0.00008 0.00008 2.03013 R16 2.02930 0.00000 0.00000 0.00025 0.00025 2.02955 A1 1.80140 0.00014 0.00000 0.00412 0.00412 1.80551 A2 2.08953 -0.00011 0.00000 -0.00189 -0.00191 2.08763 A3 2.07417 0.00003 0.00000 0.00039 0.00039 2.07455 A4 1.76095 0.00015 0.00000 0.00358 0.00358 1.76453 A5 1.59664 -0.00011 0.00000 -0.00047 -0.00046 1.59618 A6 2.00286 -0.00002 0.00000 -0.00226 -0.00226 2.00060 A7 2.12292 0.00019 0.00000 -0.00122 -0.00123 2.12169 A8 2.05067 -0.00008 0.00000 -0.00017 -0.00018 2.05049 A9 2.05122 -0.00014 0.00000 -0.00049 -0.00049 2.05073 A10 1.80054 0.00003 0.00000 0.00652 0.00651 1.80705 A11 2.09008 -0.00007 0.00000 -0.00290 -0.00297 2.08711 A12 2.07555 -0.00001 0.00000 -0.00258 -0.00263 2.07292 A13 1.75922 0.00025 0.00000 0.00731 0.00733 1.76654 A14 1.59329 -0.00006 0.00000 0.00449 0.00450 1.59779 A15 2.00390 -0.00003 0.00000 -0.00378 -0.00384 2.00006 A16 1.80054 0.00003 0.00000 0.00652 0.00651 1.80705 A17 1.59329 -0.00006 0.00000 0.00449 0.00450 1.59779 A18 1.75922 0.00025 0.00000 0.00731 0.00733 1.76654 A19 2.07555 -0.00001 0.00000 -0.00258 -0.00263 2.07292 A20 2.09008 -0.00007 0.00000 -0.00290 -0.00297 2.08711 A21 2.00390 -0.00003 0.00000 -0.00378 -0.00384 2.00006 A22 2.12292 0.00019 0.00000 -0.00122 -0.00123 2.12169 A23 2.05122 -0.00014 0.00000 -0.00049 -0.00049 2.05073 A24 2.05067 -0.00008 0.00000 -0.00017 -0.00018 2.05049 A25 1.80140 0.00014 0.00000 0.00412 0.00412 1.80551 A26 1.59664 -0.00011 0.00000 -0.00047 -0.00046 1.59618 A27 1.76095 0.00015 0.00000 0.00358 0.00358 1.76453 A28 2.07417 0.00003 0.00000 0.00039 0.00039 2.07455 A29 2.08953 -0.00011 0.00000 -0.00189 -0.00191 2.08763 A30 2.00286 -0.00002 0.00000 -0.00226 -0.00226 2.00060 D1 1.13805 -0.00025 0.00000 -0.01102 -0.01102 1.12703 D2 -1.63413 -0.00009 0.00000 -0.00520 -0.00519 -1.63932 D3 3.07453 -0.00001 0.00000 -0.00457 -0.00457 3.06995 D4 0.30235 0.00015 0.00000 0.00126 0.00126 0.30360 D5 -0.59303 -0.00021 0.00000 -0.01305 -0.01305 -0.60608 D6 2.91798 -0.00005 0.00000 -0.00723 -0.00722 2.91075 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09640 -0.00002 0.00000 -0.00096 -0.00096 -2.09735 D9 2.16978 0.00000 0.00000 0.00103 0.00104 2.17082 D10 -2.16978 0.00000 0.00000 -0.00103 -0.00104 -2.17082 D11 2.01701 -0.00002 0.00000 -0.00199 -0.00199 2.01502 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09640 0.00002 0.00000 0.00096 0.00096 2.09735 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01701 0.00002 0.00000 0.00199 0.00199 -2.01502 D16 -1.13761 0.00031 0.00000 0.00981 0.00981 -1.12780 D17 -3.07159 0.00000 0.00000 -0.00250 -0.00248 -3.07407 D18 0.58942 0.00025 0.00000 0.01819 0.01817 0.60760 D19 1.63446 0.00016 0.00000 0.00404 0.00404 1.63850 D20 -0.29953 -0.00014 0.00000 -0.00826 -0.00824 -0.30777 D21 -2.92169 0.00010 0.00000 0.01242 0.01241 -2.90929 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09674 -0.00002 0.00000 -0.00035 -0.00036 2.09638 D24 -2.16932 -0.00004 0.00000 -0.00238 -0.00239 -2.17172 D25 2.16932 0.00004 0.00000 0.00238 0.00239 2.17172 D26 -2.01712 0.00002 0.00000 0.00202 0.00203 -2.01508 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09674 0.00002 0.00000 0.00035 0.00036 -2.09638 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01712 -0.00002 0.00000 -0.00202 -0.00203 2.01508 D31 1.13761 -0.00031 0.00000 -0.00981 -0.00981 1.12780 D32 -1.63446 -0.00016 0.00000 -0.00404 -0.00404 -1.63850 D33 -0.58942 -0.00025 0.00000 -0.01819 -0.01817 -0.60760 D34 2.92169 -0.00010 0.00000 -0.01242 -0.01241 2.90929 D35 3.07159 0.00000 0.00000 0.00250 0.00248 3.07407 D36 0.29953 0.00014 0.00000 0.00826 0.00824 0.30777 D37 -1.13805 0.00025 0.00000 0.01102 0.01102 -1.12703 D38 0.59303 0.00021 0.00000 0.01305 0.01305 0.60608 D39 -3.07453 0.00001 0.00000 0.00457 0.00457 -3.06995 D40 1.63413 0.00009 0.00000 0.00520 0.00519 1.63932 D41 -2.91798 0.00005 0.00000 0.00723 0.00722 -2.91075 D42 -0.30235 -0.00015 0.00000 -0.00126 -0.00126 -0.30360 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.016520 0.001800 NO RMS Displacement 0.004031 0.001200 NO Predicted change in Energy=-1.547625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944391 1.806980 1.001381 2 6 0 -1.279508 1.668178 -0.202047 3 6 0 -0.791732 0.444719 -0.622464 4 6 0 0.703332 -0.021905 0.827310 5 6 0 0.668948 1.060045 1.687385 6 6 0 -0.446205 1.339381 2.454182 7 1 0 -2.252014 2.782670 1.328266 8 1 0 -0.841633 2.552545 -0.632724 9 1 0 1.357861 1.866061 1.500141 10 1 0 -1.031434 0.522953 2.835056 11 1 0 -0.464132 2.224654 3.061988 12 1 0 -2.567821 1.002475 1.345211 13 1 0 -0.225689 0.384177 -1.533186 14 1 0 -1.345307 -0.443543 -0.380179 15 1 0 0.190384 -0.922848 1.108992 16 1 0 1.562046 -0.173793 0.200393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381873 0.000000 3 C 2.412726 1.382580 0.000000 4 C 3.222663 2.801359 2.134198 0.000000 5 C 2.803222 2.781413 2.801359 1.382580 0.000000 6 C 2.138654 2.803222 3.222663 2.412726 1.381873 7 H 1.073992 2.128314 3.376949 4.104957 3.410048 8 H 2.107662 1.076718 2.108441 3.338624 3.145205 9 H 3.340228 3.145205 3.338624 2.108441 1.076718 10 H 2.417556 3.255315 3.466702 2.708750 2.120593 11 H 2.571326 3.410048 4.104957 3.376949 2.128314 12 H 1.074296 2.120593 2.708750 3.466702 3.255315 13 H 3.376734 2.128644 1.074004 2.569032 3.410168 14 H 2.707851 2.120242 1.074317 2.415105 3.254661 15 H 3.467103 3.254661 2.415105 1.074317 2.120242 16 H 4.106111 3.410168 2.569032 1.074004 2.128644 6 7 8 9 10 6 C 0.000000 7 H 2.571326 0.000000 8 H 3.340228 2.426441 0.000000 9 H 2.107662 3.728393 3.139769 0.000000 10 H 1.074296 2.977676 4.022532 3.048716 0.000000 11 H 1.073992 2.552194 3.728393 2.426441 1.808070 12 H 2.417556 1.808070 3.048716 4.022532 2.193186 13 H 4.106111 4.248138 2.427352 3.728898 4.444100 14 H 3.467103 3.761563 3.048608 4.022063 3.371997 15 H 2.707851 4.443451 4.022063 3.048608 2.561733 16 H 3.376734 4.955788 3.728898 2.427352 3.762053 11 12 13 14 15 11 H 0.000000 12 H 2.977676 0.000000 13 H 4.955788 3.762053 0.000000 14 H 4.443451 2.561733 1.807786 0.000000 15 H 3.761563 3.371997 2.977001 2.192193 0.000000 16 H 4.248138 4.444100 2.551984 2.977001 1.807786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178396 -1.206286 -1.069327 2 6 0 -0.414255 -0.000031 -1.390707 3 6 0 0.178396 1.206439 -1.067099 4 6 0 0.178396 1.206439 1.067099 5 6 0 -0.414255 -0.000031 1.390707 6 6 0 0.178396 -1.206286 1.069327 7 1 0 -0.339861 -2.123954 -1.276097 8 1 0 -1.475960 -0.000141 -1.569884 9 1 0 -1.475960 -0.000141 1.569884 10 1 0 1.249725 -1.281274 1.096593 11 1 0 -0.339861 -2.123954 1.276097 12 1 0 1.249725 -1.281274 -1.096593 13 1 0 -0.338898 2.124183 -1.275992 14 1 0 1.249768 1.280460 -1.096097 15 1 0 1.249768 1.280460 1.096097 16 1 0 -0.338898 2.124183 1.275992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346295 3.7614118 2.3813549 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8346814600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602798883 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000245208 0.000294123 -0.001131431 2 6 -0.000141263 -0.000124842 0.000785351 3 6 0.000040197 0.000147996 -0.000009330 4 6 0.000054960 0.000143389 0.000004986 5 6 -0.000788313 0.000077109 0.000157902 6 6 0.001162391 -0.000145203 0.000233527 7 1 0.000060694 0.000015927 0.000020751 8 1 -0.000041377 -0.000262695 0.000157859 9 1 -0.000231479 -0.000203362 -0.000026484 10 1 -0.000085186 -0.000003529 -0.000229670 11 1 -0.000013747 0.000039161 -0.000051435 12 1 0.000215928 -0.000097510 0.000062323 13 1 0.000092743 0.000026974 0.000036683 14 1 0.000019158 -0.000000246 0.000078641 15 1 -0.000074566 0.000029006 -0.000012245 16 1 -0.000024932 0.000063702 -0.000077428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162391 RMS 0.000308217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826620 RMS 0.000162586 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13221 0.00600 0.01421 0.01604 0.01817 Eigenvalues --- 0.02063 0.04142 0.04218 0.05317 0.05496 Eigenvalues --- 0.06285 0.06475 0.06581 0.06662 0.07299 Eigenvalues --- 0.07591 0.07871 0.08129 0.08288 0.08704 Eigenvalues --- 0.09615 0.09800 0.10431 0.14964 0.14996 Eigenvalues --- 0.15946 0.19267 0.24779 0.36029 0.36030 Eigenvalues --- 0.36030 0.36045 0.36057 0.36058 0.36058 Eigenvalues --- 0.36114 0.36369 0.37579 0.39359 0.39786 Eigenvalues --- 0.41551 0.478751000.000001000.000001000.00000 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 R2 R5 R10 R1 1 0.62723 -0.52722 -0.17564 -0.17564 0.16747 R13 D3 D39 A1 A25 1 0.16747 0.12224 -0.12224 0.11794 0.11794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.16747 -0.00075 -0.13221 2 R2 -0.56503 -0.52722 0.00000 0.00600 3 R3 0.00432 -0.00094 0.00000 0.01421 4 R4 0.00362 0.00439 -0.00025 0.01604 5 R5 -0.06316 -0.17564 0.00021 0.01817 6 R6 0.00001 0.03291 0.00000 0.02063 7 R7 0.57972 0.62723 0.00000 0.04142 8 R8 -0.00392 -0.00398 -0.00015 0.04218 9 R9 -0.00323 -0.00143 0.00000 0.05317 10 R10 -0.06316 -0.17564 0.00013 0.05496 11 R11 -0.00323 -0.00143 0.00000 0.06285 12 R12 -0.00392 -0.00398 0.00000 0.06475 13 R13 0.06540 0.16747 -0.00014 0.06581 14 R14 0.00001 0.03291 0.00000 0.06662 15 R15 0.00362 0.00439 -0.00016 0.07299 16 R16 0.00432 -0.00094 0.00004 0.07591 17 A1 0.11058 0.11794 0.00000 0.07871 18 A2 -0.05417 -0.04986 0.00006 0.08129 19 A3 -0.01656 -0.02118 0.00000 0.08288 20 A4 0.05611 0.02360 0.00000 0.08704 21 A5 -0.00121 0.02914 -0.00004 0.09615 22 A6 -0.01552 -0.01768 -0.00003 0.09800 23 A7 -0.02319 -0.04723 -0.00009 0.10431 24 A8 -0.01228 0.02157 0.00000 0.14964 25 A9 0.03781 0.03308 -0.00005 0.14996 26 A10 -0.10296 -0.07780 0.00000 0.15946 27 A11 0.04418 0.02625 0.00000 0.19267 28 A12 0.02009 0.03081 0.00058 0.24779 29 A13 -0.05120 0.02401 0.00003 0.36029 30 A14 -0.00380 -0.06131 0.00000 0.36030 31 A15 0.01929 0.00263 0.00000 0.36030 32 A16 -0.10296 -0.07780 -0.00002 0.36045 33 A17 -0.00380 -0.06131 0.00003 0.36057 34 A18 -0.05120 0.02401 0.00000 0.36058 35 A19 0.02009 0.03081 0.00000 0.36058 36 A20 0.04418 0.02625 0.00003 0.36114 37 A21 0.01929 0.00263 0.00000 0.36369 38 A22 -0.02319 -0.04723 -0.00057 0.37579 39 A23 0.03781 0.03308 0.00000 0.39359 40 A24 -0.01228 0.02157 0.00009 0.39786 41 A25 0.11058 0.11794 0.00000 0.41551 42 A26 -0.00121 0.02914 -0.00094 0.47875 43 A27 0.05611 0.02360 0.000001000.00000 44 A28 -0.01656 -0.02118 0.000001000.00000 45 A29 -0.05417 -0.04986 0.000001000.00000 46 A30 -0.01552 -0.01768 0.000001000.00000 47 D1 0.05887 0.03373 0.000001000.00000 48 D2 0.04368 0.00388 0.000001000.00000 49 D3 0.18063 0.12224 0.000001000.00000 50 D4 0.16545 0.09239 0.000001000.00000 51 D5 -0.00028 -0.06438 0.000001000.00000 52 D6 -0.01546 -0.09423 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00101 -0.00628 0.000001000.00000 55 D9 0.00838 0.00231 0.000001000.00000 56 D10 -0.00838 -0.00231 0.000001000.00000 57 D11 -0.00939 -0.00859 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00101 0.00628 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00939 0.00859 0.000001000.00000 62 D16 0.04900 0.06513 0.000001000.00000 63 D17 0.16412 0.07737 0.000001000.00000 64 D18 -0.01021 -0.04386 0.000001000.00000 65 D19 0.05391 0.09262 0.000001000.00000 66 D20 0.16903 0.10487 0.000001000.00000 67 D21 -0.00529 -0.01636 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00224 0.00081 0.000001000.00000 70 D24 0.01481 -0.00775 0.000001000.00000 71 D25 -0.01481 0.00775 0.000001000.00000 72 D26 -0.01256 0.00856 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00224 -0.00081 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01256 -0.00856 0.000001000.00000 77 D31 -0.04900 -0.06513 0.000001000.00000 78 D32 -0.05391 -0.09262 0.000001000.00000 79 D33 0.01021 0.04386 0.000001000.00000 80 D34 0.00529 0.01636 0.000001000.00000 81 D35 -0.16412 -0.07737 0.000001000.00000 82 D36 -0.16903 -0.10487 0.000001000.00000 83 D37 -0.05887 -0.03373 0.000001000.00000 84 D38 0.00028 0.06438 0.000001000.00000 85 D39 -0.18063 -0.12224 0.000001000.00000 86 D40 -0.04368 -0.00388 0.000001000.00000 87 D41 0.01546 0.09423 0.000001000.00000 88 D42 -0.16545 -0.09239 0.000001000.00000 RFO step: Lambda0=4.255961772D-06 Lambda=-1.20659320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114379 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 ClnCor: largest displacement from symmetrization is 2.84D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00083 0.00000 -0.00112 -0.00112 2.61025 R2 4.04147 0.00034 0.00000 0.00332 0.00332 4.04479 R3 2.02955 0.00000 0.00000 -0.00012 -0.00012 2.02943 R4 2.03013 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R5 2.61270 -0.00021 0.00000 -0.00217 -0.00217 2.61052 R6 2.03470 -0.00030 0.00000 -0.00063 -0.00063 2.03408 R7 4.03305 -0.00035 0.00000 0.01020 0.01020 4.04325 R8 2.02957 0.00002 0.00000 -0.00011 -0.00011 2.02947 R9 2.03016 0.00001 0.00000 -0.00011 -0.00011 2.03006 R10 2.61270 -0.00021 0.00000 -0.00217 -0.00217 2.61052 R11 2.03016 0.00001 0.00000 -0.00011 -0.00011 2.03006 R12 2.02957 0.00002 0.00000 -0.00011 -0.00011 2.02947 R13 2.61136 -0.00083 0.00000 -0.00112 -0.00112 2.61025 R14 2.03470 -0.00030 0.00000 -0.00063 -0.00063 2.03408 R15 2.03013 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R16 2.02955 0.00000 0.00000 -0.00012 -0.00012 2.02943 A1 1.80551 -0.00012 0.00000 -0.00107 -0.00107 1.80444 A2 2.08763 0.00005 0.00000 0.00055 0.00055 2.08818 A3 2.07455 0.00000 0.00000 -0.00009 -0.00009 2.07446 A4 1.76453 0.00002 0.00000 -0.00004 -0.00004 1.76450 A5 1.59618 -0.00008 0.00000 -0.00196 -0.00196 1.59422 A6 2.00060 0.00005 0.00000 0.00111 0.00110 2.00170 A7 2.12169 0.00029 0.00000 0.00173 0.00173 2.12342 A8 2.05049 -0.00012 0.00000 -0.00025 -0.00025 2.05024 A9 2.05073 -0.00015 0.00000 -0.00058 -0.00058 2.05015 A10 1.80705 -0.00004 0.00000 -0.00233 -0.00233 1.80472 A11 2.08711 0.00002 0.00000 0.00081 0.00081 2.08791 A12 2.07292 0.00000 0.00000 0.00116 0.00115 2.07407 A13 1.76654 -0.00005 0.00000 -0.00161 -0.00161 1.76494 A14 1.59779 0.00000 0.00000 -0.00243 -0.00243 1.59536 A15 2.00006 0.00003 0.00000 0.00137 0.00136 2.00142 A16 1.80705 -0.00004 0.00000 -0.00233 -0.00233 1.80472 A17 1.59779 0.00000 0.00000 -0.00243 -0.00243 1.59536 A18 1.76654 -0.00005 0.00000 -0.00161 -0.00161 1.76494 A19 2.07292 0.00000 0.00000 0.00116 0.00115 2.07407 A20 2.08711 0.00002 0.00000 0.00081 0.00081 2.08791 A21 2.00006 0.00003 0.00000 0.00137 0.00136 2.00142 A22 2.12169 0.00029 0.00000 0.00173 0.00173 2.12342 A23 2.05073 -0.00015 0.00000 -0.00058 -0.00058 2.05015 A24 2.05049 -0.00012 0.00000 -0.00025 -0.00025 2.05024 A25 1.80551 -0.00012 0.00000 -0.00107 -0.00107 1.80444 A26 1.59618 -0.00008 0.00000 -0.00196 -0.00196 1.59422 A27 1.76453 0.00002 0.00000 -0.00004 -0.00004 1.76450 A28 2.07455 0.00000 0.00000 -0.00009 -0.00009 2.07446 A29 2.08763 0.00005 0.00000 0.00055 0.00055 2.08818 A30 2.00060 0.00005 0.00000 0.00111 0.00110 2.00170 D1 1.12703 -0.00001 0.00000 0.00291 0.00291 1.12993 D2 -1.63932 -0.00001 0.00000 0.00035 0.00035 -1.63898 D3 3.06995 -0.00005 0.00000 0.00238 0.00238 3.07233 D4 0.30360 -0.00005 0.00000 -0.00019 -0.00019 0.30342 D5 -0.60608 0.00016 0.00000 0.00591 0.00591 -0.60017 D6 2.91075 0.00016 0.00000 0.00335 0.00335 2.91410 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09735 0.00005 0.00000 0.00085 0.00084 -2.09651 D9 2.17082 0.00001 0.00000 0.00017 0.00017 2.17098 D10 -2.17082 -0.00001 0.00000 -0.00017 -0.00017 -2.17098 D11 2.01502 0.00004 0.00000 0.00068 0.00068 2.01570 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09735 -0.00005 0.00000 -0.00085 -0.00084 2.09651 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01502 -0.00004 0.00000 -0.00068 -0.00068 -2.01570 D16 -1.12780 -0.00003 0.00000 -0.00227 -0.00227 -1.13008 D17 -3.07407 0.00005 0.00000 0.00098 0.00098 -3.07309 D18 0.60760 -0.00006 0.00000 -0.00616 -0.00617 0.60143 D19 1.63850 -0.00002 0.00000 0.00036 0.00036 1.63886 D20 -0.30777 0.00006 0.00000 0.00361 0.00361 -0.30416 D21 -2.90929 -0.00005 0.00000 -0.00353 -0.00353 -2.91282 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09638 -0.00001 0.00000 0.00009 0.00009 2.09648 D24 -2.17172 0.00002 0.00000 0.00073 0.00073 -2.17099 D25 2.17172 -0.00002 0.00000 -0.00073 -0.00073 2.17099 D26 -2.01508 -0.00002 0.00000 -0.00064 -0.00064 -2.01572 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09638 0.00001 0.00000 -0.00009 -0.00009 -2.09648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01508 0.00002 0.00000 0.00064 0.00064 2.01572 D31 1.12780 0.00003 0.00000 0.00227 0.00227 1.13008 D32 -1.63850 0.00002 0.00000 -0.00036 -0.00036 -1.63886 D33 -0.60760 0.00006 0.00000 0.00616 0.00617 -0.60143 D34 2.90929 0.00005 0.00000 0.00353 0.00353 2.91282 D35 3.07407 -0.00005 0.00000 -0.00098 -0.00098 3.07309 D36 0.30777 -0.00006 0.00000 -0.00361 -0.00361 0.30416 D37 -1.12703 0.00001 0.00000 -0.00291 -0.00291 -1.12993 D38 0.60608 -0.00016 0.00000 -0.00591 -0.00591 0.60017 D39 -3.06995 0.00005 0.00000 -0.00238 -0.00238 -3.07233 D40 1.63932 0.00001 0.00000 -0.00035 -0.00035 1.63898 D41 -2.91075 -0.00016 0.00000 -0.00335 -0.00335 -2.91410 D42 -0.30360 0.00005 0.00000 0.00019 0.00019 -0.30342 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.004048 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-3.905322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944915 1.807288 1.000728 2 6 0 -1.279197 1.667763 -0.201476 3 6 0 -0.793874 0.445361 -0.624020 4 6 0 0.704971 -0.022444 0.829420 5 6 0 0.668284 1.059934 1.687010 6 6 0 -0.445499 1.339305 2.454723 7 1 0 -2.252381 2.782989 1.327527 8 1 0 -0.840625 2.551610 -0.631681 9 1 0 1.356601 1.865834 1.498984 10 1 0 -1.031952 0.522999 2.833794 11 1 0 -0.463338 2.224611 3.062375 12 1 0 -2.566616 1.001983 1.345620 13 1 0 -0.226272 0.385163 -1.533729 14 1 0 -1.345577 -0.443531 -0.380028 15 1 0 0.190240 -0.922875 1.109263 16 1 0 1.562855 -0.173242 0.201200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.412374 1.381430 0.000000 4 C 3.224773 2.802939 2.139594 0.000000 5 C 2.803271 2.780021 2.802939 1.381430 0.000000 6 C 2.140410 2.803271 3.224773 2.412374 1.381283 7 H 1.073930 2.128067 3.376431 4.106640 3.410048 8 H 2.106711 1.076387 2.106782 3.339077 3.142965 9 H 3.339416 3.142965 3.339077 2.106782 1.076387 10 H 2.417237 3.253380 3.466870 2.707753 2.119956 11 H 2.572861 3.410048 4.106640 3.376431 2.128067 12 H 1.074234 2.119956 2.707753 3.466870 3.253380 13 H 3.376336 2.128054 1.073949 2.572514 3.410089 14 H 2.707745 2.119870 1.074261 2.417607 3.254026 15 H 3.467630 3.254026 2.417607 1.074261 2.119870 16 H 4.106847 3.410089 2.572514 1.073949 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.572861 0.000000 8 H 3.339416 2.425920 0.000000 9 H 2.106711 3.727643 3.136531 0.000000 10 H 1.074234 2.977557 4.020123 3.047968 0.000000 11 H 1.073930 2.553851 3.727643 2.425920 1.808605 12 H 2.417237 1.808605 3.047968 4.020123 2.190726 13 H 4.106847 4.247526 2.425822 3.727630 4.443352 14 H 3.467630 3.761445 3.047815 4.020649 3.370637 15 H 2.707745 4.443812 4.020649 3.047815 2.560919 16 H 3.376336 4.956202 3.727630 2.425822 3.761426 11 12 13 14 15 11 H 0.000000 12 H 2.977557 0.000000 13 H 4.956202 3.761426 0.000000 14 H 4.443812 2.560919 1.808481 0.000000 15 H 3.761445 3.370637 2.978231 2.192371 0.000000 16 H 4.247526 4.443352 2.553972 2.978231 1.808481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371616 -1.161277 -1.070205 2 6 0 -0.371616 0.182474 -1.390011 3 6 0 0.691763 1.004081 -1.069797 4 6 0 0.691763 1.004081 1.069797 5 6 0 -0.371616 0.182474 1.390011 6 6 0 -0.371616 -1.161277 1.070205 7 1 0 -1.241283 -1.756484 -1.276926 8 1 0 -1.324422 0.650443 -1.568266 9 1 0 -1.324422 0.650443 1.568266 10 1 0 0.557306 -1.700211 1.095363 11 1 0 -1.241283 -1.756484 1.276926 12 1 0 0.557306 -1.700211 -1.095363 13 1 0 0.631054 2.056104 -1.276986 14 1 0 1.686162 0.598483 -1.096186 15 1 0 1.686162 0.598483 1.096186 16 1 0 0.631054 2.056104 1.276986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361618 3.7579652 2.3802179 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8362331273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974073 0.000000 0.000000 0.226233 Ang= 26.15 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802287 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000095966 0.000081759 -0.000071247 2 6 -0.000076058 0.000107804 0.000071922 3 6 0.000127075 -0.000174877 -0.000047944 4 6 -0.000005585 -0.000133472 -0.000176586 5 6 -0.000036836 0.000095563 0.000109956 6 6 0.000091076 0.000023382 0.000110129 7 1 0.000019011 0.000002241 0.000029542 8 1 0.000007882 -0.000014796 0.000032269 9 1 -0.000035098 -0.000001381 -0.000009409 10 1 0.000020154 -0.000001933 0.000012132 11 1 -0.000027078 0.000016625 -0.000015151 12 1 -0.000011765 0.000008030 -0.000018820 13 1 0.000041069 -0.000012253 0.000024427 14 1 0.000014865 -0.000006058 0.000005173 15 1 -0.000006504 0.000000611 -0.000015548 16 1 -0.000026241 0.000008755 -0.000040844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176586 RMS 0.000064036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210586 RMS 0.000043235 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12721 0.00599 0.01336 0.01424 0.01874 Eigenvalues --- 0.02061 0.04130 0.04813 0.05311 0.05456 Eigenvalues --- 0.06295 0.06434 0.06468 0.06649 0.07345 Eigenvalues --- 0.07639 0.07870 0.08147 0.08287 0.08706 Eigenvalues --- 0.09722 0.09800 0.10452 0.14979 0.15014 Eigenvalues --- 0.15918 0.19262 0.24591 0.36028 0.36030 Eigenvalues --- 0.36030 0.36047 0.36057 0.36058 0.36058 Eigenvalues --- 0.36115 0.36369 0.37530 0.39361 0.39879 Eigenvalues --- 0.41553 0.485291000.000001000.000001000.00000 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: R2 R7 R1 R13 R5 1 0.58308 -0.57627 -0.17305 -0.17305 0.16947 R10 A1 A25 D3 D39 1 0.16947 -0.11742 -0.11742 -0.10562 0.10562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06550 -0.17305 0.00022 -0.12721 2 R2 -0.56466 0.58308 0.00000 0.00599 3 R3 0.00434 0.00013 0.00003 0.01336 4 R4 0.00364 -0.00539 0.00000 0.01424 5 R5 -0.06309 0.16947 0.00001 0.01874 6 R6 0.00002 -0.03128 0.00000 0.02061 7 R7 0.57999 -0.57627 0.00000 0.04130 8 R8 -0.00391 0.00397 -0.00007 0.04813 9 R9 -0.00322 0.00159 0.00000 0.05311 10 R10 -0.06309 0.16947 0.00007 0.05456 11 R11 -0.00322 0.00159 0.00000 0.06295 12 R12 -0.00391 0.00397 -0.00008 0.06434 13 R13 0.06550 -0.17305 0.00000 0.06468 14 R14 0.00002 -0.03128 0.00000 0.06649 15 R15 0.00364 -0.00539 0.00001 0.07345 16 R16 0.00434 0.00013 -0.00001 0.07639 17 A1 0.11029 -0.11742 0.00000 0.07870 18 A2 -0.05400 0.05283 0.00006 0.08147 19 A3 -0.01633 0.02133 0.00000 0.08287 20 A4 0.05607 -0.00670 0.00000 0.08706 21 A5 -0.00081 -0.05787 0.00002 0.09722 22 A6 -0.01539 0.01901 0.00004 0.09800 23 A7 -0.02313 0.05363 0.00001 0.10452 24 A8 -0.01229 -0.01849 0.00000 0.14979 25 A9 0.03783 -0.03459 0.00001 0.15014 26 A10 -0.10336 0.07961 0.00000 0.15918 27 A11 0.04377 -0.03070 0.00000 0.19262 28 A12 0.01965 -0.02790 0.00012 0.24591 29 A13 -0.05103 -0.01099 0.00000 0.36028 30 A14 -0.00334 0.05093 0.00000 0.36030 31 A15 0.01895 -0.00267 0.00000 0.36030 32 A16 -0.10336 0.07961 -0.00001 0.36047 33 A17 -0.00334 0.05093 0.00000 0.36057 34 A18 -0.05103 -0.01099 0.00000 0.36058 35 A19 0.01965 -0.02790 0.00000 0.36058 36 A20 0.04377 -0.03070 0.00000 0.36115 37 A21 0.01895 -0.00267 0.00000 0.36369 38 A22 -0.02313 0.05363 -0.00006 0.37530 39 A23 0.03783 -0.03459 0.00000 0.39361 40 A24 -0.01229 -0.01849 0.00012 0.39879 41 A25 0.11029 -0.11742 0.00000 0.41553 42 A26 -0.00081 -0.05787 0.00024 0.48529 43 A27 0.05607 -0.00670 0.000001000.00000 44 A28 -0.01633 0.02133 0.000001000.00000 45 A29 -0.05400 0.05283 0.000001000.00000 46 A30 -0.01539 0.01901 0.000001000.00000 47 D1 0.05949 -0.03988 0.000001000.00000 48 D2 0.04408 -0.03353 0.000001000.00000 49 D3 0.18116 -0.10562 0.000001000.00000 50 D4 0.16575 -0.09927 0.000001000.00000 51 D5 0.00006 0.09189 0.000001000.00000 52 D6 -0.01535 0.09824 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00098 0.01390 0.000001000.00000 55 D9 0.00830 0.00841 0.000001000.00000 56 D10 -0.00830 -0.00841 0.000001000.00000 57 D11 -0.00928 0.00549 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00098 -0.01390 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00928 -0.00549 0.000001000.00000 62 D16 0.04836 -0.05957 0.000001000.00000 63 D17 0.16373 -0.08722 0.000001000.00000 64 D18 -0.01076 0.03920 0.000001000.00000 65 D19 0.05358 -0.06265 0.000001000.00000 66 D20 0.16895 -0.09030 0.000001000.00000 67 D21 -0.00553 0.03612 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00227 -0.00103 0.000001000.00000 70 D24 0.01478 0.00658 0.000001000.00000 71 D25 -0.01478 -0.00658 0.000001000.00000 72 D26 -0.01251 -0.00762 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00227 0.00103 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01251 0.00762 0.000001000.00000 77 D31 -0.04836 0.05957 0.000001000.00000 78 D32 -0.05358 0.06265 0.000001000.00000 79 D33 0.01076 -0.03920 0.000001000.00000 80 D34 0.00553 -0.03612 0.000001000.00000 81 D35 -0.16373 0.08722 0.000001000.00000 82 D36 -0.16895 0.09030 0.000001000.00000 83 D37 -0.05949 0.03988 0.000001000.00000 84 D38 -0.00006 -0.09189 0.000001000.00000 85 D39 -0.18116 0.10562 0.000001000.00000 86 D40 -0.04408 0.03353 0.000001000.00000 87 D41 0.01535 -0.09824 0.000001000.00000 88 D42 -0.16575 0.09927 0.000001000.00000 RFO step: Lambda0=3.702814902D-07 Lambda=-7.02735153D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047423 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 7.94D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00002 0.00000 0.00040 0.00040 2.61065 R2 4.04479 0.00009 0.00000 -0.00036 -0.00036 4.04442 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R5 2.61052 0.00021 0.00000 0.00011 0.00011 2.61063 R6 2.03408 -0.00002 0.00000 0.00000 0.00000 2.03408 R7 4.04325 -0.00013 0.00000 0.00128 0.00128 4.04453 R8 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R9 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R10 2.61052 0.00021 0.00000 0.00011 0.00011 2.61063 R11 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R12 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R13 2.61025 0.00002 0.00000 0.00040 0.00040 2.61065 R14 2.03408 -0.00002 0.00000 0.00000 0.00000 2.03408 R15 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80444 -0.00004 0.00000 -0.00012 -0.00012 1.80432 A2 2.08818 0.00002 0.00000 0.00004 0.00004 2.08822 A3 2.07446 -0.00001 0.00000 -0.00016 -0.00016 2.07430 A4 1.76450 -0.00001 0.00000 -0.00026 -0.00026 1.76423 A5 1.59422 0.00004 0.00000 0.00075 0.00075 1.59497 A6 2.00170 -0.00001 0.00000 -0.00005 -0.00005 2.00165 A7 2.12342 0.00009 0.00000 0.00024 0.00024 2.12366 A8 2.05024 -0.00005 0.00000 -0.00024 -0.00024 2.05000 A9 2.05015 -0.00004 0.00000 -0.00011 -0.00011 2.05004 A10 1.80472 -0.00002 0.00000 -0.00042 -0.00042 1.80430 A11 2.08791 0.00002 0.00000 0.00026 0.00026 2.08817 A12 2.07407 0.00001 0.00000 0.00033 0.00033 2.07440 A13 1.76494 -0.00004 0.00000 -0.00086 -0.00086 1.76407 A14 1.59536 0.00001 0.00000 -0.00032 -0.00032 1.59504 A15 2.00142 0.00000 0.00000 0.00024 0.00024 2.00166 A16 1.80472 -0.00002 0.00000 -0.00042 -0.00042 1.80430 A17 1.59536 0.00001 0.00000 -0.00032 -0.00032 1.59504 A18 1.76494 -0.00004 0.00000 -0.00086 -0.00086 1.76407 A19 2.07407 0.00001 0.00000 0.00033 0.00033 2.07440 A20 2.08791 0.00002 0.00000 0.00026 0.00026 2.08817 A21 2.00142 0.00000 0.00000 0.00024 0.00024 2.00166 A22 2.12342 0.00009 0.00000 0.00024 0.00024 2.12366 A23 2.05015 -0.00004 0.00000 -0.00011 -0.00011 2.05004 A24 2.05024 -0.00005 0.00000 -0.00024 -0.00024 2.05000 A25 1.80444 -0.00004 0.00000 -0.00012 -0.00012 1.80432 A26 1.59422 0.00004 0.00000 0.00075 0.00075 1.59497 A27 1.76450 -0.00001 0.00000 -0.00026 -0.00026 1.76423 A28 2.07446 -0.00001 0.00000 -0.00016 -0.00016 2.07430 A29 2.08818 0.00002 0.00000 0.00004 0.00004 2.08822 A30 2.00170 -0.00001 0.00000 -0.00005 -0.00005 2.00165 D1 1.12993 0.00000 0.00000 0.00051 0.00051 1.13044 D2 -1.63898 0.00002 0.00000 0.00084 0.00084 -1.63814 D3 3.07233 -0.00003 0.00000 0.00012 0.00012 3.07244 D4 0.30342 -0.00002 0.00000 0.00045 0.00045 0.30386 D5 -0.60017 -0.00001 0.00000 -0.00026 -0.00026 -0.60043 D6 2.91410 0.00000 0.00000 0.00007 0.00007 2.91417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09651 0.00000 0.00000 -0.00003 -0.00003 -2.09653 D9 2.17098 0.00000 0.00000 -0.00011 -0.00011 2.17087 D10 -2.17098 0.00000 0.00000 0.00011 0.00011 -2.17087 D11 2.01570 0.00000 0.00000 0.00009 0.00009 2.01578 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09651 0.00000 0.00000 0.00003 0.00003 2.09653 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01570 0.00000 0.00000 -0.00009 -0.00009 -2.01578 D16 -1.13008 -0.00002 0.00000 -0.00036 -0.00036 -1.13043 D17 -3.07309 0.00003 0.00000 0.00089 0.00089 -3.07220 D18 0.60143 -0.00001 0.00000 -0.00088 -0.00088 0.60055 D19 1.63886 -0.00003 0.00000 -0.00071 -0.00071 1.63814 D20 -0.30416 0.00002 0.00000 0.00053 0.00053 -0.30362 D21 -2.91282 -0.00003 0.00000 -0.00124 -0.00124 -2.91406 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09648 0.00001 0.00000 0.00018 0.00018 2.09666 D24 -2.17099 0.00000 0.00000 0.00025 0.00025 -2.17074 D25 2.17099 0.00000 0.00000 -0.00025 -0.00025 2.17074 D26 -2.01572 0.00001 0.00000 -0.00007 -0.00007 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09648 -0.00001 0.00000 -0.00018 -0.00018 -2.09666 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01572 -0.00001 0.00000 0.00007 0.00007 2.01579 D31 1.13008 0.00002 0.00000 0.00036 0.00036 1.13043 D32 -1.63886 0.00003 0.00000 0.00071 0.00071 -1.63814 D33 -0.60143 0.00001 0.00000 0.00088 0.00088 -0.60055 D34 2.91282 0.00003 0.00000 0.00124 0.00124 2.91406 D35 3.07309 -0.00003 0.00000 -0.00089 -0.00089 3.07220 D36 0.30416 -0.00002 0.00000 -0.00053 -0.00053 0.30362 D37 -1.12993 0.00000 0.00000 -0.00051 -0.00051 -1.13044 D38 0.60017 0.00001 0.00000 0.00026 0.00026 0.60043 D39 -3.07233 0.00003 0.00000 -0.00012 -0.00012 -3.07244 D40 1.63898 -0.00002 0.00000 -0.00084 -0.00084 1.63814 D41 -2.91410 0.00000 0.00000 -0.00007 -0.00007 -2.91417 D42 -0.30342 0.00002 0.00000 -0.00045 -0.00045 -0.30386 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.662611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.2385 1.5528 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5528 3.2261 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.387 63.8121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6438 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8578 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0981 92.7403 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.342 114.5441 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6892 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.663 135.0241 124.8058 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4703 119.6797 115.5065 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4647 105.2875 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.403 100.0 64.1121 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6286 112.8746 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8353 112.7046 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1234 112.3534 98.0785 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4076 111.1677 108.8385 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.673 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.403 100.0 64.1121 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4076 111.1677 108.8385 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1234 112.3534 98.0785 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8353 112.7046 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6286 112.8746 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.673 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.663 135.0241 124.8058 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4647 105.2875 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4703 119.6797 115.5065 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.387 63.8121 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.342 114.5441 112.3225 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0981 92.7403 111.1992 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 121.8227 112.8417 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6438 121.8675 112.7375 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6892 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7405 102.6168 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9065 -76.1265 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0315 178.5534 -127.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3845 -0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3873 -1.2464 -4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9657 -179.9897 176.1874 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.121 -114.9228 -119.9012 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3881 124.4358 119.2978 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3881 -124.4358 -119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4909 120.6413 120.801 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.121 114.9228 119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4909 -120.6413 -120.801 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7486 -117.2281 -95.8716 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0749 123.1984 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4594 0.8871 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8995 61.64 83.0466 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4268 -57.9335 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.8925 179.7553 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1193 119.2467 116.9816 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3884 -119.9531 -121.5904 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3884 119.9531 121.5904 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4924 -120.8002 -121.4279 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1193 -119.2467 -116.9816 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4924 120.8002 121.4279 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7486 117.2281 95.8716 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8995 -61.64 -83.0466 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4594 -0.8871 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8925 -179.7553 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0749 -123.1984 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4268 57.9335 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7405 -102.6168 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3873 1.2464 4.854 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0315 -178.5534 127.1653 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9065 76.1265 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9657 179.9897 -176.1874 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3845 0.1899 -53.876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.944915 1.807288 1.000728 2 6 0 -1.279197 1.667763 -0.201476 3 6 0 -0.793874 0.445361 -0.624020 4 6 0 0.704971 -0.022444 0.829420 5 6 0 0.668284 1.059934 1.687010 6 6 0 -0.445499 1.339305 2.454723 7 1 0 -2.252381 2.782989 1.327527 8 1 0 -0.840625 2.551610 -0.631681 9 1 0 1.356601 1.865834 1.498984 10 1 0 -1.031952 0.522999 2.833794 11 1 0 -0.463338 2.224611 3.062375 12 1 0 -2.566616 1.001983 1.345620 13 1 0 -0.226272 0.385163 -1.533729 14 1 0 -1.345577 -0.443531 -0.380028 15 1 0 0.190240 -0.922875 1.109263 16 1 0 1.562855 -0.173242 0.201200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.412374 1.381430 0.000000 4 C 3.224773 2.802939 2.139594 0.000000 5 C 2.803271 2.780021 2.802939 1.381430 0.000000 6 C 2.140410 2.803271 3.224773 2.412374 1.381283 7 H 1.073930 2.128067 3.376431 4.106640 3.410048 8 H 2.106711 1.076387 2.106782 3.339077 3.142965 9 H 3.339416 3.142965 3.339077 2.106782 1.076387 10 H 2.417237 3.253380 3.466870 2.707753 2.119956 11 H 2.572861 3.410048 4.106640 3.376431 2.128067 12 H 1.074234 2.119956 2.707753 3.466870 3.253380 13 H 3.376336 2.128054 1.073949 2.572514 3.410089 14 H 2.707745 2.119870 1.074261 2.417607 3.254026 15 H 3.467630 3.254026 2.417607 1.074261 2.119870 16 H 4.106847 3.410089 2.572514 1.073949 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.572861 0.000000 8 H 3.339416 2.425920 0.000000 9 H 2.106711 3.727643 3.136531 0.000000 10 H 1.074234 2.977557 4.020123 3.047968 0.000000 11 H 1.073930 2.553851 3.727643 2.425920 1.808605 12 H 2.417237 1.808605 3.047968 4.020123 2.190726 13 H 4.106847 4.247526 2.425822 3.727630 4.443352 14 H 3.467630 3.761445 3.047815 4.020649 3.370637 15 H 2.707745 4.443812 4.020649 3.047815 2.560919 16 H 3.376336 4.956202 3.727630 2.425822 3.761426 11 12 13 14 15 11 H 0.000000 12 H 2.977557 0.000000 13 H 4.956202 3.761426 0.000000 14 H 4.443812 2.560919 1.808481 0.000000 15 H 3.761445 3.370637 2.978231 2.192371 0.000000 16 H 4.247526 4.443352 2.553972 2.978231 1.808481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371616 -1.161277 -1.070205 2 6 0 -0.371616 0.182474 -1.390011 3 6 0 0.691763 1.004081 -1.069797 4 6 0 0.691763 1.004081 1.069797 5 6 0 -0.371616 0.182474 1.390011 6 6 0 -0.371616 -1.161277 1.070205 7 1 0 -1.241283 -1.756484 -1.276926 8 1 0 -1.324422 0.650443 -1.568266 9 1 0 -1.324422 0.650443 1.568266 10 1 0 0.557306 -1.700211 1.095363 11 1 0 -1.241283 -1.756484 1.276926 12 1 0 0.557306 -1.700211 -1.095363 13 1 0 0.631054 2.056104 -1.276986 14 1 0 1.686162 0.598483 -1.096186 15 1 0 1.686162 0.598483 1.096186 16 1 0 0.631054 2.056104 1.276986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361618 3.7579652 2.3802179 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09242 -1.03916 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56345 -0.54058 -0.52292 -0.50440 -0.48522 Alpha occ. eigenvalues -- -0.47665 -0.31349 -0.29217 Alpha virt. eigenvalues -- 0.14564 0.17069 0.26445 0.28738 0.30581 Alpha virt. eigenvalues -- 0.31831 0.34069 0.35705 0.37645 0.38693 Alpha virt. eigenvalues -- 0.38923 0.42540 0.43023 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59322 0.63306 0.84112 0.87173 0.96815 Alpha virt. eigenvalues -- 0.96897 0.98636 1.00503 1.01015 1.07044 Alpha virt. eigenvalues -- 1.08306 1.09486 1.12993 1.16163 1.18659 Alpha virt. eigenvalues -- 1.25681 1.25781 1.31752 1.32589 1.32653 Alpha virt. eigenvalues -- 1.36828 1.37299 1.37364 1.40831 1.41351 Alpha virt. eigenvalues -- 1.43856 1.46679 1.47392 1.61230 1.78625 Alpha virt. eigenvalues -- 1.84833 1.86666 1.97395 2.11041 2.63409 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342134 0.439476 -0.105914 -0.020005 -0.032937 0.080793 2 C 0.439476 5.282018 0.438895 -0.033005 -0.085907 -0.032937 3 C -0.105914 0.438895 5.342122 0.081567 -0.033005 -0.020005 4 C -0.020005 -0.033005 0.081567 5.342122 0.438895 -0.105914 5 C -0.032937 -0.085907 -0.033005 0.438895 5.282018 0.439476 6 C 0.080793 -0.032937 -0.020005 -0.105914 0.439476 5.342134 7 H 0.392474 -0.044232 0.003248 0.000120 0.000415 -0.009448 8 H -0.043428 0.407754 -0.043434 0.000474 -0.000294 0.000470 9 H 0.000470 -0.000294 0.000474 -0.043434 0.407754 -0.043428 10 H -0.016307 -0.000077 0.000333 0.000910 -0.054330 0.395236 11 H -0.009448 0.000415 0.000120 0.003248 -0.044232 0.392474 12 H 0.395236 -0.054330 0.000910 0.000333 -0.000077 -0.016307 13 H 0.003252 -0.044238 0.392465 -0.009488 0.000416 0.000120 14 H 0.000905 -0.054343 0.395202 -0.016311 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016311 0.395202 -0.054343 0.000905 16 H 0.000120 0.000416 -0.009488 0.392465 -0.044238 0.003252 7 8 9 10 11 12 1 C 0.392474 -0.043428 0.000470 -0.016307 -0.009448 0.395236 2 C -0.044232 0.407754 -0.000294 -0.000077 0.000415 -0.054330 3 C 0.003248 -0.043434 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043434 0.000910 0.003248 0.000333 5 C 0.000415 -0.000294 0.407754 -0.054330 -0.044232 -0.000077 6 C -0.009448 0.000470 -0.043428 0.395236 0.392474 -0.016307 7 H 0.468309 -0.002368 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002368 0.469641 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469641 0.002372 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477434 -0.023484 -0.001582 11 H -0.000081 -0.000007 -0.002368 -0.023484 0.468309 0.000226 12 H -0.023484 0.002372 -0.000006 -0.001582 0.000226 0.477434 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003252 0.000905 0.000332 0.000120 2 C -0.044238 -0.054343 -0.000074 0.000416 3 C 0.392465 0.395202 -0.016311 -0.009488 4 C -0.009488 -0.016311 0.395202 0.392465 5 C 0.000416 -0.000074 -0.054343 -0.044238 6 C 0.000120 0.000332 0.000905 0.003252 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000070 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000070 -0.000004 13 H 0.468396 -0.023493 0.000227 -0.000080 14 H -0.023493 0.477500 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477500 -0.023493 16 H -0.000080 0.000227 -0.023493 0.468396 Mulliken charges: 1 1 C -0.427152 2 C -0.219536 3 C -0.427179 4 C -0.427179 5 C -0.219536 6 C -0.427152 7 H 0.214919 8 H 0.208798 9 H 0.208798 10 H 0.217632 11 H 0.214919 12 H 0.217632 13 H 0.214896 14 H 0.217621 15 H 0.217621 16 H 0.214896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005400 2 C -0.010738 3 C 0.005338 4 C 0.005338 5 C -0.010738 6 C 0.005400 Electronic spatial extent (au): = 587.7944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1420 Y= -0.0704 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0622 YY= -35.8009 ZZ= -44.8127 XY= 0.1673 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8297 YY= 3.0910 ZZ= -5.9208 XY= 0.1673 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2772 YYY= 1.3815 ZZZ= 0.0000 XYY= -0.2873 XXY= -1.3897 XXZ= 0.0000 XZZ= -2.0280 YZZ= 1.0068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5714 YYYY= -267.1927 ZZZZ= -435.2160 XXXY= -44.7542 XXXZ= 0.0000 YYYX= -41.7265 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2654 XXZZ= -83.8561 YYZZ= -108.5905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0001 N-N= 2.288362331273D+02 E-N=-9.960190060719D+02 KE= 2.312144683733D+02 Symmetry A' KE= 1.154374700677D+02 Symmetry A" KE= 1.157769983057D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|DSB113|07-Mar-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.9449150166,1.8072884657,1.0007281741|C, -1.2791973441,1.667763029,-0.2014760367|C,-0.7938739526,0.4453610611,- 0.6240204845|C,0.7049706387,-0.0224436496,0.8294195277|C,0.6682837492, 1.0599342823,1.6870099081|C,-0.4454987531,1.3393053302,2.4547225408|H, -2.2523809536,2.7829891511,1.327527424|H,-0.8406249354,2.5516103247,-0 .6316813452|H,1.3566013615,1.8658335483,1.4989842584|H,-1.031951821,0. 5229987374,2.833794021|H,-0.4633379891,2.2246105632,3.0623748147|H,-2. 5666156931,1.0019830117,1.3456198033|H,-0.226272356,0.3851634136,-1.53 37294158|H,-1.3455765213,-0.4435306935,-0.3800281665|H,0.1902396601,-0 .9228746152,1.1092634535|H,1.5628551382,-0.1732415569,0.201199944||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-231.6028023|RMSD=7.260e-009|RMSF= 6.404e-005|Dipole=-0.0332113,-0.0494961,0.018318|Quadrupole=-1.0474561 ,1.8348982,-0.7874421,0.9022527,-3.168872,1.076951|PG=CS [X(C6H10)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 15:21:54 2016. 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=2,75=-5,116=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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9449150166,1.8072884657,1.0007281741 C,0,-1.2791973441,1.667763029,-0.2014760367 C,0,-0.7938739526,0.4453610611,-0.6240204845 C,0,0.7049706387,-0.0224436496,0.8294195277 C,0,0.6682837492,1.0599342823,1.6870099081 C,0,-0.4454987531,1.3393053302,2.4547225408 H,0,-2.2523809536,2.7829891511,1.327527424 H,0,-0.8406249354,2.5516103247,-0.6316813452 H,0,1.3566013615,1.8658335483,1.4989842584 H,0,-1.031951821,0.5229987374,2.833794021 H,0,-0.4633379891,2.2246105632,3.0623748147 H,0,-2.5666156931,1.0019830117,1.3456198033 H,0,-0.226272356,0.3851634136,-1.5337294158 H,0,-1.3455765213,-0.4435306935,-0.3800281665 H,0,0.1902396601,-0.9228746152,1.1092634535 H,0,1.5628551382,-0.1732415569,0.201199944 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.387 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6438 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8578 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0981 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.342 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6892 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.663 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4703 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4647 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.403 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6286 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8353 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1234 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4076 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.673 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.403 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4076 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1234 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8353 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6286 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.673 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.663 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4647 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4703 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.387 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.342 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0981 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8578 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6438 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7405 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9065 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0315 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3845 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3873 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9657 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.121 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3881 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3881 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4909 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.121 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4909 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7486 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0749 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4594 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8995 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4268 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8925 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1193 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3884 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3884 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4924 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1193 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4924 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7486 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8995 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4594 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8925 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0749 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4268 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7405 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0315 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9065 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9657 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3845 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 -1.944915 1.807288 1.000728 2 6 0 -1.279197 1.667763 -0.201476 3 6 0 -0.793874 0.445361 -0.624020 4 6 0 0.704971 -0.022444 0.829420 5 6 0 0.668284 1.059934 1.687010 6 6 0 -0.445499 1.339305 2.454723 7 1 0 -2.252381 2.782989 1.327527 8 1 0 -0.840625 2.551610 -0.631681 9 1 0 1.356601 1.865834 1.498984 10 1 0 -1.031952 0.522999 2.833794 11 1 0 -0.463338 2.224611 3.062375 12 1 0 -2.566616 1.001983 1.345620 13 1 0 -0.226272 0.385163 -1.533729 14 1 0 -1.345577 -0.443531 -0.380028 15 1 0 0.190240 -0.922875 1.109263 16 1 0 1.562855 -0.173242 0.201200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.412374 1.381430 0.000000 4 C 3.224773 2.802939 2.139594 0.000000 5 C 2.803271 2.780021 2.802939 1.381430 0.000000 6 C 2.140410 2.803271 3.224773 2.412374 1.381283 7 H 1.073930 2.128067 3.376431 4.106640 3.410048 8 H 2.106711 1.076387 2.106782 3.339077 3.142965 9 H 3.339416 3.142965 3.339077 2.106782 1.076387 10 H 2.417237 3.253380 3.466870 2.707753 2.119956 11 H 2.572861 3.410048 4.106640 3.376431 2.128067 12 H 1.074234 2.119956 2.707753 3.466870 3.253380 13 H 3.376336 2.128054 1.073949 2.572514 3.410089 14 H 2.707745 2.119870 1.074261 2.417607 3.254026 15 H 3.467630 3.254026 2.417607 1.074261 2.119870 16 H 4.106847 3.410089 2.572514 1.073949 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.572861 0.000000 8 H 3.339416 2.425920 0.000000 9 H 2.106711 3.727643 3.136531 0.000000 10 H 1.074234 2.977557 4.020123 3.047968 0.000000 11 H 1.073930 2.553851 3.727643 2.425920 1.808605 12 H 2.417237 1.808605 3.047968 4.020123 2.190726 13 H 4.106847 4.247526 2.425822 3.727630 4.443352 14 H 3.467630 3.761445 3.047815 4.020649 3.370637 15 H 2.707745 4.443812 4.020649 3.047815 2.560919 16 H 3.376336 4.956202 3.727630 2.425822 3.761426 11 12 13 14 15 11 H 0.000000 12 H 2.977557 0.000000 13 H 4.956202 3.761426 0.000000 14 H 4.443812 2.560919 1.808481 0.000000 15 H 3.761445 3.370637 2.978231 2.192371 0.000000 16 H 4.247526 4.443352 2.553972 2.978231 1.808481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371616 -1.161277 -1.070205 2 6 0 -0.371616 0.182474 -1.390011 3 6 0 0.691763 1.004081 -1.069797 4 6 0 0.691763 1.004081 1.069797 5 6 0 -0.371616 0.182474 1.390011 6 6 0 -0.371616 -1.161277 1.070205 7 1 0 -1.241283 -1.756484 -1.276926 8 1 0 -1.324422 0.650443 -1.568266 9 1 0 -1.324422 0.650443 1.568266 10 1 0 0.557306 -1.700211 1.095363 11 1 0 -1.241283 -1.756484 1.276926 12 1 0 0.557306 -1.700211 -1.095363 13 1 0 0.631054 2.056104 -1.276986 14 1 0 1.686162 0.598483 -1.096186 15 1 0 1.686162 0.598483 1.096186 16 1 0 0.631054 2.056104 1.276986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361618 3.7579652 2.3802179 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8362331273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(e)2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802287 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 symmetry-blocked form, NReq=5785819. 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= 2.71D+01 4.04D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.95D-11 2.68D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-12 7.87D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.66D-13 2.04D-07. InvSVY: IOpt=1 It= 1 EMax= 4.43D-16 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= 1.63D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.06D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.71D-03 1.19D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.74D-05 1.31D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.29D-07 9.88D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.92D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.28D-11 1.90D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.30D-13 1.27D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.90D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09242 -1.03916 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56345 -0.54058 -0.52292 -0.50440 -0.48522 Alpha occ. eigenvalues -- -0.47665 -0.31349 -0.29217 Alpha virt. eigenvalues -- 0.14564 0.17069 0.26445 0.28738 0.30581 Alpha virt. eigenvalues -- 0.31831 0.34069 0.35705 0.37645 0.38693 Alpha virt. eigenvalues -- 0.38923 0.42540 0.43023 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59322 0.63306 0.84112 0.87173 0.96815 Alpha virt. eigenvalues -- 0.96897 0.98636 1.00503 1.01015 1.07044 Alpha virt. eigenvalues -- 1.08306 1.09486 1.12993 1.16163 1.18659 Alpha virt. eigenvalues -- 1.25681 1.25781 1.31752 1.32589 1.32653 Alpha virt. eigenvalues -- 1.36828 1.37299 1.37364 1.40831 1.41351 Alpha virt. eigenvalues -- 1.43856 1.46679 1.47392 1.61230 1.78625 Alpha virt. eigenvalues -- 1.84833 1.86666 1.97395 2.11041 2.63409 Alpha virt. eigenvalues -- 2.69592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342134 0.439476 -0.105914 -0.020005 -0.032937 0.080793 2 C 0.439476 5.282018 0.438895 -0.033005 -0.085907 -0.032937 3 C -0.105914 0.438895 5.342121 0.081567 -0.033005 -0.020005 4 C -0.020005 -0.033005 0.081567 5.342121 0.438895 -0.105914 5 C -0.032937 -0.085907 -0.033005 0.438895 5.282018 0.439476 6 C 0.080793 -0.032937 -0.020005 -0.105914 0.439476 5.342134 7 H 0.392474 -0.044232 0.003248 0.000120 0.000415 -0.009448 8 H -0.043428 0.407754 -0.043434 0.000474 -0.000294 0.000470 9 H 0.000470 -0.000294 0.000474 -0.043434 0.407754 -0.043428 10 H -0.016307 -0.000077 0.000333 0.000910 -0.054330 0.395236 11 H -0.009448 0.000415 0.000120 0.003248 -0.044232 0.392474 12 H 0.395236 -0.054330 0.000910 0.000333 -0.000077 -0.016307 13 H 0.003252 -0.044238 0.392465 -0.009488 0.000416 0.000120 14 H 0.000905 -0.054343 0.395202 -0.016311 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016311 0.395202 -0.054343 0.000905 16 H 0.000120 0.000416 -0.009488 0.392465 -0.044238 0.003252 7 8 9 10 11 12 1 C 0.392474 -0.043428 0.000470 -0.016307 -0.009448 0.395236 2 C -0.044232 0.407754 -0.000294 -0.000077 0.000415 -0.054330 3 C 0.003248 -0.043434 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043434 0.000910 0.003248 0.000333 5 C 0.000415 -0.000294 0.407754 -0.054330 -0.044232 -0.000077 6 C -0.009448 0.000470 -0.043428 0.395236 0.392474 -0.016307 7 H 0.468309 -0.002368 -0.000007 0.000226 -0.000081 -0.023484 8 H -0.002368 0.469641 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469641 0.002372 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477434 -0.023484 -0.001582 11 H -0.000081 -0.000007 -0.002368 -0.023484 0.468309 0.000226 12 H -0.023484 0.002372 -0.000006 -0.001582 0.000226 0.477434 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003252 0.000905 0.000332 0.000120 2 C -0.044238 -0.054343 -0.000074 0.000416 3 C 0.392465 0.395202 -0.016311 -0.009488 4 C -0.009488 -0.016311 0.395202 0.392465 5 C 0.000416 -0.000074 -0.054343 -0.044238 6 C 0.000120 0.000332 0.000905 0.003252 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000070 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000070 -0.000004 13 H 0.468396 -0.023493 0.000227 -0.000080 14 H -0.023493 0.477500 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477500 -0.023493 16 H -0.000080 0.000227 -0.023493 0.468396 Mulliken charges: 1 1 C -0.427152 2 C -0.219536 3 C -0.427178 4 C -0.427178 5 C -0.219536 6 C -0.427152 7 H 0.214919 8 H 0.208798 9 H 0.208798 10 H 0.217633 11 H 0.214919 12 H 0.217633 13 H 0.214896 14 H 0.217621 15 H 0.217621 16 H 0.214896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005400 2 C -0.010738 3 C 0.005338 4 C 0.005338 5 C -0.010738 6 C 0.005400 APT charges: 1 1 C 0.064198 2 C -0.168829 3 C 0.064590 4 C 0.064590 5 C -0.168829 6 C 0.064198 7 H 0.005005 8 H 0.022938 9 H 0.022938 10 H 0.003750 11 H 0.005005 12 H 0.003750 13 H 0.004783 14 H 0.003566 15 H 0.003566 16 H 0.004783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072952 2 C -0.145891 3 C 0.072938 4 C 0.072938 5 C -0.145891 6 C 0.072952 Electronic spatial extent (au): = 587.7944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1420 Y= -0.0704 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0622 YY= -35.8009 ZZ= -44.8127 XY= 0.1673 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8297 YY= 3.0910 ZZ= -5.9208 XY= 0.1673 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2772 YYY= 1.3815 ZZZ= 0.0000 XYY= -0.2873 XXY= -1.3897 XXZ= 0.0000 XZZ= -2.0280 YZZ= 1.0068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5714 YYYY= -267.1927 ZZZZ= -435.2160 XXXY= -44.7542 XXXZ= 0.0000 YYYX= -41.7265 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2654 XXZZ= -83.8561 YYZZ= -108.5905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0001 N-N= 2.288362331273D+02 E-N=-9.960190060777D+02 KE= 2.312144683587D+02 Symmetry A' KE= 1.154374700514D+02 Symmetry A" KE= 1.157769983074D+02 Exact polarizability: 54.960 9.448 69.591 0.000 0.000 63.756 Approx polarizability: 52.733 10.494 68.998 0.000 0.000 59.561 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9882 -8.9639 -6.4983 -0.0010 -0.0009 -0.0003 Low frequencies --- 4.7299 155.0733 381.8146 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4896330 0.9994332 6.2443401 Diagonal vibrational hyperpolarizability: 4.9645113 -10.7616223 0.0000000 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 -- -839.9882 155.0725 381.8146 Red. masses -- 8.4503 2.2249 5.3809 Frc consts -- 3.5129 0.0315 0.4622 IR Inten -- 1.6270 0.0000 0.0592 Raman Activ -- 26.9886 0.1945 42.0428 Depolar (P) -- 0.7499 0.7500 0.1871 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.40 0.16 -0.03 0.01 0.01 0.01 0.28 2 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 0.19 3 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 -0.01 0.28 4 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 -0.01 -0.28 5 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 -0.19 6 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 0.01 0.01 -0.28 7 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 0.02 0.28 8 1 0.02 0.05 0.00 -0.08 -0.17 0.00 -0.03 0.01 0.36 9 1 0.02 0.05 0.00 0.08 0.17 0.00 -0.03 0.01 -0.36 10 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 -0.07 11 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 0.02 -0.28 12 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 0.07 13 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 -0.02 -0.01 0.28 14 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 0.08 15 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 -0.08 16 1 -0.02 0.03 0.02 0.31 -0.11 0.05 -0.02 -0.01 -0.28 4 5 6 A" A" A' Frequencies -- 395.1632 441.9910 459.3459 Red. masses -- 4.5464 2.1416 2.1559 Frc consts -- 0.4183 0.2465 0.2680 IR Inten -- 0.0002 12.2596 0.0039 Raman Activ -- 21.0796 18.1378 1.7925 Depolar (P) -- 0.7500 0.7500 0.1170 Depolar (U) -- 0.8571 0.8571 0.2095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.21 0.08 -0.03 -0.08 0.07 0.02 -0.07 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 0.05 0.14 3 6 0.11 0.13 -0.21 0.08 -0.04 -0.08 0.02 -0.06 -0.07 4 6 -0.11 -0.13 -0.21 -0.08 0.04 -0.08 0.02 -0.06 0.07 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 0.05 -0.14 6 6 -0.03 -0.17 0.21 -0.08 0.03 -0.08 0.07 0.02 0.07 7 1 0.04 0.16 0.23 0.08 -0.04 -0.04 0.11 -0.08 0.03 8 1 0.07 0.15 0.00 -0.06 0.03 0.54 -0.16 0.08 0.47 9 1 -0.07 -0.15 0.00 0.06 -0.03 0.54 -0.16 0.08 -0.47 10 1 -0.04 -0.17 0.22 -0.11 -0.02 -0.24 0.14 0.16 0.18 11 1 -0.04 -0.16 0.23 -0.08 0.04 -0.04 0.11 -0.08 -0.03 12 1 0.04 0.17 0.22 0.11 0.02 -0.24 0.14 0.16 -0.18 13 1 0.10 0.12 -0.23 0.08 -0.04 -0.04 0.13 -0.04 0.03 14 1 0.11 0.13 -0.22 0.05 -0.10 -0.24 -0.04 -0.21 -0.18 15 1 -0.11 -0.13 -0.22 -0.05 0.10 -0.24 -0.04 -0.21 0.18 16 1 -0.10 -0.12 -0.23 -0.08 0.04 -0.04 0.13 -0.04 -0.03 7 8 9 A" A' A' Frequencies -- 459.8997 494.3888 858.3204 Red. masses -- 1.7180 1.8152 1.4361 Frc consts -- 0.2141 0.2614 0.6234 IR Inten -- 2.7264 0.0419 0.1349 Raman Activ -- 0.6694 8.2137 5.1335 Depolar (P) -- 0.7500 0.1986 0.7295 Depolar (U) -- 0.8571 0.3314 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.02 0.05 0.07 0.05 -0.03 -0.03 0.00 2 6 -0.11 0.05 -0.03 -0.07 0.04 -0.10 0.00 0.00 0.13 3 6 -0.01 -0.09 0.02 -0.02 -0.08 0.05 0.00 0.04 0.00 4 6 0.01 0.09 0.02 -0.02 -0.08 -0.05 0.00 0.04 0.00 5 6 0.11 -0.05 -0.03 -0.07 0.04 0.10 0.00 0.00 -0.13 6 6 -0.06 -0.07 0.02 0.05 0.07 -0.05 -0.03 -0.03 0.00 7 1 0.23 -0.16 -0.03 0.21 -0.14 -0.01 0.10 -0.08 -0.38 8 1 -0.09 0.04 -0.13 -0.04 0.02 -0.31 0.06 -0.03 -0.23 9 1 0.09 -0.04 -0.13 -0.04 0.02 0.31 0.06 -0.03 0.23 10 1 -0.20 -0.30 0.09 0.17 0.27 -0.12 0.03 0.07 -0.21 11 1 -0.23 0.16 -0.03 0.21 -0.14 0.01 0.10 -0.08 0.38 12 1 0.20 0.30 0.09 0.17 0.27 0.12 0.03 0.07 0.21 13 1 0.27 -0.09 -0.03 0.24 -0.08 -0.01 0.13 -0.03 -0.38 14 1 -0.12 -0.35 0.09 -0.11 -0.30 0.12 -0.04 -0.07 0.22 15 1 0.12 0.35 0.09 -0.11 -0.30 -0.12 -0.04 -0.07 -0.22 16 1 -0.27 0.09 -0.03 0.24 -0.08 0.01 0.13 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.5871 872.0002 886.0077 Red. masses -- 1.2597 1.4573 1.0885 Frc consts -- 0.5561 0.6529 0.5035 IR Inten -- 16.0916 71.7502 7.3230 Raman Activ -- 1.1439 6.2376 0.6111 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 4 6 -0.04 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 7 1 -0.01 0.08 -0.29 0.04 -0.01 -0.38 0.15 -0.15 -0.37 8 1 0.03 0.06 0.00 0.08 -0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.00 -0.08 0.04 -0.39 0.04 0.08 0.00 10 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.07 0.17 -0.19 11 1 -0.01 0.08 0.29 -0.04 0.01 -0.38 0.15 -0.15 0.37 12 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.07 0.17 0.19 13 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.36 14 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.19 15 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.19 16 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.36 13 14 15 A" A" A' Frequencies -- 981.2456 1085.3628 1106.0179 Red. masses -- 1.2295 1.0423 1.8255 Frc consts -- 0.6975 0.7234 1.3157 IR Inten -- 0.0001 0.0001 2.6379 Raman Activ -- 0.7841 3.8367 7.1110 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.03 0.00 0.01 -0.05 -0.09 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.11 3 6 -0.05 0.05 0.00 -0.02 0.02 -0.01 0.04 0.10 0.04 4 6 0.05 -0.05 0.00 0.02 -0.02 -0.01 0.04 0.10 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.11 6 6 -0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 -0.09 -0.04 7 1 -0.12 0.18 0.27 -0.06 0.20 -0.25 0.12 -0.29 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 -0.10 0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 -0.10 0.05 -0.41 10 1 0.05 0.20 -0.27 0.11 0.23 0.24 0.04 0.06 0.09 11 1 0.12 -0.18 0.27 0.06 -0.20 -0.25 0.12 -0.29 0.18 12 1 -0.05 -0.20 -0.27 -0.11 -0.23 0.24 0.04 0.06 -0.09 13 1 0.22 0.02 -0.27 0.20 0.08 0.25 0.30 0.08 -0.18 14 1 -0.13 -0.16 0.27 -0.12 -0.23 -0.24 -0.02 -0.07 -0.09 15 1 0.13 0.16 0.27 0.12 0.23 -0.24 -0.02 -0.07 0.09 16 1 -0.22 -0.02 -0.27 -0.20 -0.08 0.25 0.30 0.08 0.18 16 17 18 A' A" A' Frequencies -- 1119.4373 1131.3602 1160.8244 Red. masses -- 1.0767 1.9108 1.2606 Frc consts -- 0.7949 1.4410 1.0008 IR Inten -- 0.2028 26.6656 0.1521 Raman Activ -- 0.0002 0.1170 19.3236 Depolar (P) -- 0.4746 0.7500 0.3202 Depolar (U) -- 0.6437 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.07 0.12 0.01 -0.03 -0.06 -0.03 2 6 0.00 0.00 0.00 0.03 -0.01 0.03 -0.02 0.01 0.03 3 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 0.03 0.05 -0.03 4 6 0.02 -0.03 -0.01 0.05 0.13 0.01 0.03 0.05 0.03 5 6 0.00 0.00 0.00 -0.03 0.01 0.03 -0.02 0.01 -0.03 6 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 -0.03 -0.06 0.03 7 1 0.06 -0.22 0.19 -0.10 0.40 -0.05 0.00 -0.22 0.36 8 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 0.13 10 1 0.10 0.23 0.25 0.05 0.07 -0.17 0.02 0.02 -0.24 11 1 0.06 -0.22 -0.19 0.10 -0.40 -0.05 0.00 -0.22 -0.36 12 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 0.02 0.02 0.24 13 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 0.18 0.14 0.36 14 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 -0.03 0.24 15 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 -0.03 -0.24 16 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 0.18 0.14 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5539 1188.3583 1198.2296 Red. masses -- 1.2222 1.2189 1.2363 Frc consts -- 0.9732 1.0142 1.0458 IR Inten -- 31.3792 0.0001 0.0044 Raman Activ -- 2.9620 5.4211 6.9425 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.00 0.05 -0.02 0.00 0.01 -0.07 2 6 0.03 -0.02 -0.06 0.05 -0.02 -0.03 0.01 0.01 0.00 3 6 -0.03 0.00 0.03 -0.04 -0.03 -0.02 0.00 0.01 0.07 4 6 0.03 0.00 0.03 -0.04 -0.03 0.02 0.00 -0.01 0.07 5 6 -0.03 0.02 -0.06 0.05 -0.02 0.03 -0.01 -0.01 0.00 6 6 0.02 -0.03 0.03 0.00 0.05 0.02 0.00 -0.01 -0.07 7 1 0.05 0.06 -0.35 0.00 0.06 -0.03 -0.06 -0.03 0.33 8 1 -0.05 0.02 0.46 -0.02 0.01 0.44 0.01 0.01 0.00 9 1 0.05 -0.02 0.46 -0.02 0.01 -0.44 -0.01 -0.01 0.00 10 1 0.02 -0.03 0.09 -0.01 0.03 -0.38 0.01 0.02 0.37 11 1 -0.05 -0.06 -0.35 0.00 0.06 0.03 0.06 0.03 0.33 12 1 -0.02 0.03 0.09 -0.01 0.03 0.38 -0.01 -0.02 0.37 13 1 -0.01 -0.07 -0.35 -0.04 -0.04 -0.03 0.01 -0.06 -0.33 14 1 -0.04 -0.01 0.09 -0.03 -0.01 0.38 -0.01 -0.02 -0.36 15 1 0.04 0.01 0.09 -0.03 -0.01 -0.38 0.01 0.02 -0.36 16 1 0.01 0.07 -0.35 -0.04 -0.04 0.03 -0.01 0.06 -0.33 22 23 24 A" A' A" Frequencies -- 1218.6226 1396.6277 1403.3290 Red. masses -- 1.2704 1.4477 2.0930 Frc consts -- 1.1116 1.6637 2.4284 IR Inten -- 20.3305 3.5345 2.0932 Raman Activ -- 3.2557 7.0523 2.6128 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 3 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 4 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 6 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 7 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 8 1 0.02 -0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 0.04 9 1 -0.02 0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 0.04 10 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 11 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 12 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 13 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 0.06 0.05 0.15 14 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 -0.24 -0.34 -0.06 15 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 0.24 0.34 -0.06 16 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 -0.06 -0.05 0.15 25 26 27 A' A" A' Frequencies -- 1417.8811 1423.5913 1583.0892 Red. masses -- 1.8756 1.3462 1.3353 Frc consts -- 2.2216 1.6074 1.9718 IR Inten -- 0.1067 0.0000 10.4356 Raman Activ -- 9.9479 8.8253 0.0189 Depolar (P) -- 0.0500 0.7500 0.7461 Depolar (U) -- 0.0953 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 0.03 -0.06 0.02 -0.03 0.01 -0.02 2 6 0.14 -0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 -0.08 0.03 -0.01 -0.07 -0.01 -0.02 0.02 -0.02 0.02 4 6 -0.08 0.03 0.01 0.07 0.01 -0.02 0.02 -0.02 -0.02 5 6 0.14 -0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 -0.07 0.05 0.01 -0.03 0.06 0.02 -0.03 0.01 0.02 7 1 0.02 -0.10 0.10 0.04 -0.07 -0.01 0.13 -0.28 0.08 8 1 0.15 -0.07 0.02 0.27 0.56 0.00 -0.21 -0.44 0.00 9 1 0.15 -0.07 -0.02 -0.27 -0.56 0.00 -0.21 -0.44 0.00 10 1 0.12 0.38 0.20 0.04 0.20 0.02 -0.09 -0.12 0.01 11 1 0.02 -0.10 -0.10 -0.04 0.07 -0.01 0.13 -0.28 -0.08 12 1 0.12 0.38 -0.20 -0.04 -0.20 0.02 -0.09 -0.12 -0.01 13 1 0.09 0.05 0.10 -0.08 -0.02 0.01 -0.30 -0.06 -0.08 14 1 -0.22 -0.32 -0.20 -0.13 -0.15 -0.02 -0.04 -0.15 0.01 15 1 -0.22 -0.32 0.20 0.13 0.15 -0.02 -0.04 -0.15 -0.01 16 1 0.09 0.05 -0.10 0.08 0.02 0.01 -0.30 -0.06 0.08 28 29 30 A" A" A' Frequencies -- 1599.8396 1671.5663 1687.2449 Red. masses -- 1.1981 1.2693 1.4577 Frc consts -- 1.8068 2.0896 2.4449 IR Inten -- 0.0000 0.5788 1.3971 Raman Activ -- 9.3380 3.5536 21.4145 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 0.01 0.04 0.02 2 6 0.04 0.08 0.00 0.02 -0.01 0.02 -0.05 -0.08 -0.01 3 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 0.07 0.07 -0.01 4 6 -0.03 0.00 0.00 0.06 0.04 -0.01 0.07 0.07 0.01 5 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 -0.05 -0.08 0.01 6 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 0.01 0.04 -0.02 7 1 0.19 -0.31 0.03 0.23 -0.29 0.03 0.09 -0.05 -0.06 8 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 0.08 0.20 0.00 9 1 0.13 0.26 0.00 -0.03 0.02 0.00 0.08 0.20 0.00 10 1 0.15 0.22 -0.05 0.20 0.26 -0.04 -0.09 -0.14 0.06 11 1 -0.19 0.31 0.03 -0.23 0.29 0.03 0.09 -0.05 0.06 12 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 -0.09 -0.14 -0.06 13 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 -0.41 0.05 0.05 14 1 -0.08 -0.25 0.05 0.08 0.31 -0.04 -0.13 -0.43 0.11 15 1 0.08 0.25 0.05 -0.08 -0.31 -0.04 -0.13 -0.43 -0.11 16 1 0.36 0.04 -0.03 -0.37 0.01 0.03 -0.41 0.05 -0.05 31 32 33 A' A" A" Frequencies -- 1687.2968 1747.8560 3301.9130 Red. masses -- 1.2765 2.8586 1.0711 Frc consts -- 2.1412 5.1453 6.8801 IR Inten -- 7.1641 0.0000 0.4241 Raman Activ -- 12.5471 22.2424 20.7795 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.02 0.13 -0.02 0.00 -0.02 0.00 2 6 -0.01 0.04 -0.02 -0.10 -0.20 0.00 0.04 -0.02 0.01 3 6 0.04 0.01 0.01 0.09 0.10 0.02 0.01 0.02 0.00 4 6 0.04 0.01 -0.01 -0.09 -0.10 0.02 -0.01 -0.02 0.00 5 6 -0.01 0.04 0.02 0.10 0.20 0.00 -0.04 0.02 0.01 6 6 0.00 -0.09 0.00 -0.02 -0.13 -0.02 0.00 0.02 0.00 7 1 -0.29 0.33 0.01 0.18 -0.09 -0.01 0.19 0.13 0.04 8 1 -0.07 -0.07 0.00 0.17 0.34 0.00 -0.48 0.24 -0.09 9 1 -0.07 -0.07 0.00 -0.17 -0.34 0.00 0.48 -0.24 -0.09 10 1 0.25 0.34 -0.10 0.20 0.24 -0.02 0.14 -0.08 0.00 11 1 -0.29 0.33 -0.01 -0.18 0.09 -0.01 -0.19 -0.13 0.04 12 1 0.25 0.34 0.10 -0.20 -0.24 -0.02 -0.14 0.08 0.00 13 1 -0.24 -0.01 -0.03 -0.18 0.09 0.01 0.02 -0.27 0.05 14 1 -0.04 -0.17 0.03 -0.07 -0.30 0.01 -0.19 0.08 0.00 15 1 -0.04 -0.17 -0.03 0.07 0.30 0.01 0.19 -0.08 0.00 16 1 -0.24 -0.01 0.03 0.18 -0.09 0.01 -0.02 0.27 0.05 34 35 36 A" A' A" Frequencies -- 3302.8122 3307.1719 3308.8962 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8066 6.9701 6.9361 IR Inten -- 0.0151 27.4012 31.0421 Raman Activ -- 27.0032 77.7902 2.1290 Depolar (P) -- 0.7500 0.6997 0.7500 Depolar (U) -- 0.8571 0.8233 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 0.01 0.00 0.00 -0.05 0.02 -0.01 -0.03 0.02 -0.01 3 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 4 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 5 6 -0.01 0.00 0.00 -0.05 0.02 0.01 0.03 -0.02 -0.01 6 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 7 1 0.26 0.17 0.06 -0.15 -0.10 -0.03 0.17 0.11 0.03 8 1 -0.03 0.02 -0.01 0.58 -0.28 0.11 0.36 -0.18 0.07 9 1 0.03 -0.02 -0.01 0.58 -0.28 -0.11 -0.36 0.18 0.07 10 1 0.35 -0.20 0.00 0.05 -0.03 0.00 0.31 -0.18 0.00 11 1 -0.26 -0.17 0.06 -0.15 -0.10 0.03 -0.17 -0.11 0.03 12 1 -0.35 0.20 0.00 0.05 -0.03 0.00 -0.31 0.18 0.00 13 1 -0.02 0.29 -0.05 -0.01 0.18 -0.03 0.02 -0.19 0.03 14 1 0.35 -0.15 0.00 0.06 -0.03 0.00 -0.32 0.13 0.00 15 1 -0.35 0.15 0.00 0.06 -0.03 0.00 0.32 -0.13 0.00 16 1 0.02 -0.29 -0.05 -0.01 0.18 0.03 -0.02 0.19 0.03 37 38 39 A' A' A" Frequencies -- 3317.4548 3324.5934 3379.7011 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9314 7.5040 IR Inten -- 30.9693 1.1342 0.0017 Raman Activ -- 0.3740 361.6408 23.6399 Depolar (P) -- 0.4995 0.0783 0.7500 Depolar (U) -- 0.6662 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.05 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.01 0.03 0.02 0.00 -0.03 0.04 -0.01 4 6 -0.03 -0.02 -0.01 0.03 0.02 0.00 0.03 -0.04 -0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.00 -0.05 -0.01 0.01 7 1 0.28 0.18 0.06 0.26 0.17 0.06 -0.31 -0.21 -0.07 8 1 -0.01 0.00 0.00 0.20 -0.10 0.04 0.01 0.00 0.00 9 1 -0.01 0.00 0.00 0.20 -0.10 -0.04 -0.01 0.00 0.00 10 1 -0.31 0.18 0.00 -0.32 0.18 0.00 0.25 -0.15 0.00 11 1 0.28 0.18 -0.06 0.26 0.17 -0.06 0.31 0.21 -0.07 12 1 -0.31 0.18 0.00 -0.32 0.18 0.00 -0.25 0.15 0.00 13 1 -0.03 0.34 -0.06 0.02 -0.30 0.05 0.02 -0.40 0.07 14 1 0.34 -0.14 0.00 -0.33 0.14 0.00 0.29 -0.11 0.00 15 1 0.34 -0.14 0.00 -0.33 0.14 0.00 -0.29 0.11 0.00 16 1 -0.03 0.34 0.06 0.02 -0.30 -0.05 -0.02 0.40 0.07 40 41 42 A" A' A' Frequencies -- 3383.8120 3396.7448 3403.5856 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5726 7.6026 IR Inten -- 1.5823 12.5972 40.0953 Raman Activ -- 36.0405 91.9241 97.8504 Depolar (P) -- 0.7500 0.7499 0.6038 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 4 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 7 1 -0.32 -0.22 -0.07 -0.29 -0.20 -0.07 -0.29 -0.20 -0.07 8 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 9 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 10 1 0.27 -0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 11 1 0.32 0.22 -0.07 -0.29 -0.20 0.07 -0.29 -0.20 0.07 12 1 -0.27 0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 13 1 -0.02 0.36 -0.07 0.02 -0.36 0.07 -0.02 0.34 -0.06 14 1 -0.27 0.10 0.00 0.32 -0.13 0.00 -0.31 0.12 0.00 15 1 0.27 -0.10 0.00 0.32 -0.13 0.00 -0.31 0.12 0.00 16 1 0.02 -0.36 -0.07 0.02 -0.36 -0.07 -0.02 0.34 0.06 ------------------- - 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 -- 397.85645 480.24426 758.22522 X 0.00000 0.44081 0.89760 Y 0.00000 0.89760 -0.44081 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21770 0.18035 0.11423 Rotational constants (GHZ): 4.53616 3.75797 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398754.9 (Joules/Mol) 95.30470 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.11 549.35 568.55 635.93 660.90 (Kelvin) 661.69 711.31 1234.93 1245.39 1254.61 1274.77 1411.79 1561.59 1591.31 1610.62 1627.77 1670.17 1672.65 1709.78 1723.98 1753.32 2009.43 2019.07 2040.01 2048.23 2277.71 2301.81 2405.01 2427.57 2427.64 2514.77 4750.71 4752.00 4758.28 4760.76 4773.07 4783.34 4862.63 4868.54 4887.15 4896.99 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445296 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.559 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.597 8.943 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256746D-56 -56.590497 -130.304434 Total V=0 0.185461D+14 13.268253 30.551282 Vib (Bot) 0.644713D-69 -69.190634 -159.317322 Vib (Bot) 1 0.130563D+01 0.115820 0.266686 Vib (Bot) 2 0.472941D+00 -0.325193 -0.748784 Vib (Bot) 3 0.452636D+00 -0.344251 -0.792667 Vib (Bot) 4 0.390499D+00 -0.408380 -0.940331 Vib (Bot) 5 0.370483D+00 -0.431231 -0.992947 Vib (Bot) 6 0.369868D+00 -0.431953 -0.994609 Vib (Bot) 7 0.334089D+00 -0.476138 -1.096348 Vib (V=0) 0.465710D+01 0.668116 1.538394 Vib (V=0) 1 0.189810D+01 0.278318 0.640851 Vib (V=0) 2 0.118824D+01 0.074904 0.172473 Vib (V=0) 3 0.117445D+01 0.069834 0.160798 Vib (V=0) 4 0.113442D+01 0.054774 0.126122 Vib (V=0) 5 0.112230D+01 0.050109 0.115381 Vib (V=0) 6 0.112193D+01 0.049967 0.115054 Vib (V=0) 7 0.110134D+01 0.041923 0.096532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136251D+06 5.134340 11.822254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095965 0.000081754 -0.000071246 2 6 -0.000076051 0.000107790 0.000071905 3 6 0.000127068 -0.000174884 -0.000047952 4 6 -0.000005580 -0.000133484 -0.000176582 5 6 -0.000036825 0.000095547 0.000109943 6 6 0.000091074 0.000023377 0.000110127 7 1 0.000019007 0.000002253 0.000029546 8 1 0.000007878 -0.000014790 0.000032270 9 1 -0.000035097 -0.000001377 -0.000009404 10 1 0.000020151 -0.000001934 0.000012133 11 1 -0.000027079 0.000016636 -0.000015143 12 1 -0.000011767 0.000008028 -0.000018818 13 1 0.000041064 -0.000012251 0.000024438 14 1 0.000014874 -0.000006048 0.000005174 15 1 -0.000006501 0.000000624 -0.000015554 16 1 -0.000026252 0.000008759 -0.000040838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176582 RMS 0.000064034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210580 RMS 0.000043235 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 --- -0.07804 0.00294 0.00918 0.01563 0.01655 Eigenvalues --- 0.01701 0.03080 0.03116 0.03761 0.03991 Eigenvalues --- 0.04924 0.04996 0.05487 0.05885 0.06446 Eigenvalues --- 0.06457 0.06623 0.06647 0.06915 0.07537 Eigenvalues --- 0.08519 0.08746 0.10158 0.13083 0.13196 Eigenvalues --- 0.14245 0.16298 0.22110 0.38582 0.38609 Eigenvalues --- 0.38960 0.39086 0.39274 0.39608 0.39766 Eigenvalues --- 0.39802 0.39881 0.40184 0.40266 0.48048 Eigenvalues --- 0.48528 0.57812 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.55557 -0.55492 -0.14998 -0.14998 0.14981 R13 D21 D34 D41 D6 1 0.14981 -0.11751 0.11751 0.11742 -0.11742 Angle between quadratic step and forces= 76.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057946 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00002 0.00000 0.00031 0.00031 2.61055 R2 4.04479 0.00009 0.00000 -0.00081 -0.00081 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 R5 2.61052 0.00021 0.00000 0.00003 0.00003 2.61055 R6 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03404 R7 4.04325 -0.00013 0.00000 0.00073 0.00073 4.04398 R8 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R9 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R10 2.61052 0.00021 0.00000 0.00003 0.00003 2.61055 R11 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R12 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R13 2.61025 0.00002 0.00000 0.00031 0.00031 2.61055 R14 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03404 R15 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80444 -0.00004 0.00000 -0.00003 -0.00003 1.80442 A2 2.08818 0.00002 0.00000 -0.00008 -0.00008 2.08810 A3 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A4 1.76450 -0.00001 0.00000 -0.00044 -0.00044 1.76406 A5 1.59422 0.00004 0.00000 0.00091 0.00091 1.59512 A6 2.00170 -0.00001 0.00000 -0.00005 -0.00005 2.00165 A7 2.12342 0.00009 0.00000 0.00037 0.00037 2.12379 A8 2.05024 -0.00005 0.00000 -0.00035 -0.00035 2.04989 A9 2.05015 -0.00004 0.00000 -0.00025 -0.00025 2.04989 A10 1.80472 -0.00002 0.00000 -0.00031 -0.00031 1.80442 A11 2.08791 0.00002 0.00000 0.00019 0.00019 2.08810 A12 2.07407 0.00001 0.00000 0.00032 0.00032 2.07439 A13 1.76494 -0.00004 0.00000 -0.00088 -0.00088 1.76406 A14 1.59536 0.00001 0.00000 -0.00024 -0.00024 1.59512 A15 2.00142 0.00000 0.00000 0.00023 0.00023 2.00165 A16 1.80472 -0.00002 0.00000 -0.00031 -0.00031 1.80442 A17 1.59536 0.00001 0.00000 -0.00024 -0.00024 1.59512 A18 1.76494 -0.00004 0.00000 -0.00088 -0.00088 1.76406 A19 2.07407 0.00001 0.00000 0.00032 0.00032 2.07439 A20 2.08791 0.00002 0.00000 0.00019 0.00019 2.08810 A21 2.00142 0.00000 0.00000 0.00023 0.00023 2.00165 A22 2.12342 0.00009 0.00000 0.00037 0.00037 2.12379 A23 2.05015 -0.00004 0.00000 -0.00025 -0.00025 2.04989 A24 2.05024 -0.00005 0.00000 -0.00035 -0.00035 2.04989 A25 1.80444 -0.00004 0.00000 -0.00003 -0.00003 1.80442 A26 1.59422 0.00004 0.00000 0.00091 0.00091 1.59512 A27 1.76450 -0.00001 0.00000 -0.00044 -0.00044 1.76406 A28 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A29 2.08818 0.00002 0.00000 -0.00008 -0.00008 2.08810 A30 2.00170 -0.00001 0.00000 -0.00005 -0.00005 2.00165 D1 1.12993 0.00000 0.00000 0.00021 0.00021 1.13015 D2 -1.63898 0.00002 0.00000 0.00097 0.00097 -1.63801 D3 3.07233 -0.00003 0.00000 -0.00039 -0.00039 3.07194 D4 0.30342 -0.00002 0.00000 0.00037 0.00037 0.30379 D5 -0.60017 -0.00001 0.00000 -0.00082 -0.00082 -0.60100 D6 2.91410 0.00000 0.00000 -0.00007 -0.00007 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09651 0.00000 0.00000 -0.00018 -0.00018 -2.09669 D9 2.17098 0.00000 0.00000 -0.00028 -0.00028 2.17070 D10 -2.17098 0.00000 0.00000 0.00028 0.00028 -2.17070 D11 2.01570 0.00000 0.00000 0.00010 0.00010 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09651 0.00000 0.00000 0.00018 0.00018 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01570 0.00000 0.00000 -0.00010 -0.00010 -2.01580 D16 -1.13008 -0.00002 0.00000 -0.00007 -0.00007 -1.13015 D17 -3.07309 0.00003 0.00000 0.00114 0.00114 -3.07194 D18 0.60143 -0.00001 0.00000 -0.00043 -0.00043 0.60100 D19 1.63886 -0.00003 0.00000 -0.00085 -0.00085 1.63801 D20 -0.30416 0.00002 0.00000 0.00037 0.00037 -0.30379 D21 -2.91282 -0.00003 0.00000 -0.00121 -0.00121 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09648 0.00001 0.00000 0.00021 0.00021 2.09669 D24 -2.17099 0.00000 0.00000 0.00029 0.00029 -2.17070 D25 2.17099 0.00000 0.00000 -0.00029 -0.00029 2.17070 D26 -2.01572 0.00001 0.00000 -0.00008 -0.00008 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09648 -0.00001 0.00000 -0.00021 -0.00021 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01572 -0.00001 0.00000 0.00008 0.00008 2.01580 D31 1.13008 0.00002 0.00000 0.00007 0.00007 1.13015 D32 -1.63886 0.00003 0.00000 0.00085 0.00085 -1.63801 D33 -0.60143 0.00001 0.00000 0.00043 0.00043 -0.60100 D34 2.91282 0.00003 0.00000 0.00121 0.00121 2.91404 D35 3.07309 -0.00003 0.00000 -0.00114 -0.00114 3.07194 D36 0.30416 -0.00002 0.00000 -0.00037 -0.00037 0.30379 D37 -1.12993 0.00000 0.00000 -0.00021 -0.00021 -1.13015 D38 0.60017 0.00001 0.00000 0.00082 0.00082 0.60100 D39 -3.07233 0.00003 0.00000 0.00039 0.00039 -3.07194 D40 1.63898 -0.00002 0.00000 -0.00097 -0.00097 1.63801 D41 -2.91410 0.00000 0.00000 0.00007 0.00007 -2.91404 D42 -0.30342 0.00002 0.00000 -0.00037 -0.00037 -0.30379 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001729 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-2.038308D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0002 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3813 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.387 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6438 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8578 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0981 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.342 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6892 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.663 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4703 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.4647 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.403 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6286 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8353 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1234 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.673 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.403 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1234 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8353 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6286 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.673 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.663 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4647 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4703 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.387 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.342 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0981 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8578 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6438 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7405 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9065 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0315 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3845 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3873 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9657 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.121 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3881 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3881 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4909 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.121 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4909 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7486 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0749 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4594 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8995 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4268 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.8925 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1193 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3884 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3884 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4924 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1193 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4924 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7486 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8995 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4594 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.8925 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0749 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4268 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7405 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3873 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0315 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9065 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9657 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G|C6H10|DSB113|07-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.9449150166,1.8072884657,1.0007281741|C,-1. 2791973441,1.667763029,-0.2014760367|C,-0.7938739526,0.4453610611,-0.6 240204845|C,0.7049706387,-0.0224436496,0.8294195277|C,0.6682837492,1.0 599342823,1.6870099081|C,-0.4454987531,1.3393053302,2.4547225408|H,-2. 2523809536,2.7829891511,1.327527424|H,-0.8406249354,2.5516103247,-0.63 16813452|H,1.3566013615,1.8658335483,1.4989842584|H,-1.031951821,0.522 9987374,2.833794021|H,-0.4633379891,2.2246105632,3.0623748147|H,-2.566 6156931,1.0019830117,1.3456198033|H,-0.226272356,0.3851634136,-1.53372 94158|H,-1.3455765213,-0.4435306935,-0.3800281665|H,0.1902396601,-0.92 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 15:22:01 2016.