Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3616. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55027 2.42911 0.34467 C -1.47942 1.53686 -0.00004 C -1.31753 0.47738 -1.05553 C -2.43801 0.90137 -2.03611 C -2.978 2.10392 -1.31153 C -2.9846 3.35026 -1.78574 H -3.18575 0.1046 -2.16005 H -2.06084 1.13806 -3.03971 H -1.48415 -0.53929 -0.6709 H -0.32154 0.4799 -1.51756 H 0.43086 2.44311 -0.12655 H -0.72959 3.17682 1.1128 H -2.44967 1.56325 0.50005 H -3.37981 1.91523 -0.31397 H -2.59377 3.58762 -2.77355 H -3.3839 4.18121 -1.21012 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77447 1.57397 0.32472 C -1.45821 0.10338 0.31455 C -0.3023 -0.43326 -0.07807 C -3.25274 -0.12071 -2.4859 C -3.30194 0.23573 -1.20184 C -2.96453 1.59987 -0.66517 H -3.50271 -1.12683 -2.81221 H -2.96405 0.58402 -3.26364 H -0.13567 -1.50723 -0.06882 H 0.52661 0.1835 -0.42066 H -0.93192 2.19687 -0.00328 H -2.07043 1.94151 1.31802 H -2.26142 -0.55642 0.64874 H -3.59589 -0.507 -0.45745 H -2.73727 2.27968 -1.49686 H -3.83614 2.02065 -0.1431 Iteration 1 RMS(Cart)= 0.10240645 RMS(Int)= 0.91721932 Iteration 2 RMS(Cart)= 0.05736442 RMS(Int)= 0.90910548 Iteration 3 RMS(Cart)= 0.05123388 RMS(Int)= 0.90525256 Iteration 4 RMS(Cart)= 0.04781967 RMS(Int)= 0.90428727 Iteration 5 RMS(Cart)= 0.04372084 RMS(Int)= 0.90567048 Iteration 6 RMS(Cart)= 0.03872220 RMS(Int)= 0.90887454 Iteration 7 RMS(Cart)= 0.03525162 RMS(Int)= 0.91279606 Iteration 8 RMS(Cart)= 0.02588205 RMS(Int)= 0.91488638 Iteration 9 RMS(Cart)= 0.02518242 RMS(Int)= 0.91634238 Iteration 10 RMS(Cart)= 0.01051633 RMS(Int)= 0.91730279 Iteration 11 RMS(Cart)= 0.00096141 RMS(Int)= 0.91769023 Iteration 12 RMS(Cart)= 0.00046035 RMS(Int)= 0.91784397 Iteration 13 RMS(Cart)= 0.00025311 RMS(Int)= 0.91790846 Iteration 14 RMS(Cart)= 0.00015089 RMS(Int)= 0.91793768 Iteration 15 RMS(Cart)= 0.00009357 RMS(Int)= 0.91795209 Iteration 16 RMS(Cart)= 0.00005897 RMS(Int)= 0.91795978 Iteration 17 RMS(Cart)= 0.00003740 RMS(Int)= 0.91796415 Iteration 18 RMS(Cart)= 0.00002378 RMS(Int)= 0.91796674 Iteration 19 RMS(Cart)= 0.00001514 RMS(Int)= 0.91796832 Iteration 20 RMS(Cart)= 0.00000965 RMS(Int)= 0.91796931 Iteration 21 RMS(Cart)= 0.00000615 RMS(Int)= 0.91796993 Iteration 22 RMS(Cart)= 0.00000392 RMS(Int)= 0.91797032 Iteration 23 RMS(Cart)= 0.00000250 RMS(Int)= 0.91797056 Iteration 24 RMS(Cart)= 0.00000159 RMS(Int)= 0.91797072 Iteration 25 RMS(Cart)= 0.00000102 RMS(Int)= 0.91797082 Iteration 26 RMS(Cart)= 0.00000065 RMS(Int)= 0.91797088 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.91797092 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.91797095 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91797097 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91797098 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91797098 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91797099 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91797099 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91797099 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91797099 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6827 0.1613 0.1627 1.0085 2 6.3561 4.6740 -1.7153 -1.6821 0.9807 3 2.0570 2.0659 0.0089 0.0089 4 2.0539 2.0660 0.0121 0.0121 1.0000 5 2.8426 2.6915 -0.1613 -0.1511 0.9368 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 5.0399 2.1476 2.1143 0.9845 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8426 2.6835 -0.1613 -0.1591 0.9866 11 2.0781 2.0660 -0.0121 -0.0121 1.0000 12 2.0748 2.0659 -0.0089 -0.0089 13 2.5200 2.6721 0.1613 0.1522 0.9432 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0539 2.0660 0.0121 0.0121 1.0000 17 1.0647 1.4110 0.3403 0.3463 1.0175 18 2.1232 2.0935 -0.0752 -0.0297 0.3946 19 2.1271 2.1193 -0.0781 -0.0078 0.0997 20 1.9548 1.8646 0.0080 -0.0902 21 1.7111 1.7325 0.1167 0.0214 0.1833 22 2.0329 2.0225 -0.0856 -0.0104 0.1215 23 2.1867 2.1909 0.0000 0.0043 24 2.0767 2.0457 -0.0285 -0.0310 1.0894 25 2.0198 2.0466 0.0285 0.0268 0.9424 26 1.7453 1.4052 -0.3588 -0.3401 0.9480 27 1.9708 2.0879 0.0781 0.1171 1.4980 28 1.9728 2.0709 0.0752 0.0981 1.3043 29 1.9445 1.9263 -0.0838 -0.0182 0.2168 30 1.9708 2.0301 -0.0247 0.0593 -2.3963 31 1.8616 1.8974 0.0856 0.0358 0.4175 32 1.7453 1.3658 -0.3823 -0.3795 0.9926 33 1.9445 1.9777 -0.0392 0.0332 -0.8462 34 1.9708 2.0001 -0.0485 0.0293 -0.6051 35 1.9708 2.0840 0.0781 0.1132 1.4485 36 1.9728 2.0866 0.0752 0.1138 1.5130 37 1.8616 1.8971 0.0856 0.0354 0.4138 38 2.1867 2.1846 0.0000 -0.0021 39 2.0198 2.0476 0.0285 0.0278 0.9771 40 2.0767 2.0510 -0.0285 -0.0257 0.9038 41 1.0647 1.4972 0.4509 0.4325 0.9592 42 1.9548 1.8345 -0.0209 -0.1203 5.7577 43 1.7111 1.7037 0.0886 -0.0074 -0.0833 44 2.1232 2.0821 -0.1040 -0.0411 0.3954 45 2.1271 2.1173 -0.1054 -0.0098 0.0931 46 2.0329 2.0262 -0.0856 -0.0067 0.0783 47 1.7204 1.8915 0.1746 0.1711 0.9803 48 -1.4070 -1.2529 0.1744 0.1542 0.8842 49 -0.0127 0.0724 -0.0088 0.0851 50 -3.1401 -3.0719 3.1326 0.0681 0.0218 51 3.1341 -2.7282 -2.6399 -5.8623 2.2207 52 0.0067 0.4106 0.5015 0.4039 0.8054 53 0.0000 -0.0005 0.0000 -0.0005 54 -2.0077 -2.0814 -0.0651 -0.0737 1.1318 55 2.1311 2.1123 -0.0047 -0.0188 56 2.0077 2.0705 0.0468 0.0628 1.3423 57 0.0000 -0.0105 -0.0184 -0.0105 0.5693 58 -2.1444 -2.0999 0.0421 0.0445 1.0580 59 -2.1311 -2.1051 0.0219 0.0260 1.1888 60 2.1444 2.0972 -0.0433 -0.0472 1.0918 61 0.0000 0.0077 0.0172 0.0077 0.4493 62 -2.0695 -1.8817 0.2061 0.1878 0.9112 63 2.1456 2.5145 -2.6399 0.3688 -0.1397 64 0.0303 0.1235 -0.0088 0.0932 65 1.0583 1.2626 0.2058 0.2043 0.9925 66 -1.0097 -0.6243 0.5015 0.3854 0.7685 67 -3.1251 -3.0154 3.1326 0.1098 0.0350 68 0.0000 -0.0182 -0.0242 -0.0182 0.7535 69 -2.0874 -2.0630 -0.0052 0.0243 70 2.1012 2.0293 -0.0547 -0.0719 1.3140 71 2.0874 2.0448 -0.0184 -0.0426 2.3149 72 0.0000 0.0000 0.0006 0.0000 73 -2.0946 -2.1909 -0.0489 -0.0963 1.9674 74 -2.1012 -2.0667 0.0177 0.0345 1.9512 75 2.0946 2.1717 0.0367 0.0771 2.1014 76 0.0000 -0.0192 -0.0129 -0.0192 1.4921 77 2.0695 1.8237 -0.2511 -0.2458 0.9788 78 -1.0583 -1.3074 -0.2509 -0.2491 0.9927 79 -2.1456 -2.5345 2.6399 -0.3889 -0.1473 80 1.0097 0.6176 -0.5015 -0.3922 0.7820 81 -0.0302 -0.1270 0.0088 -0.0968 82 3.1251 3.0251 -3.1326 -0.1001 0.0319 83 -1.7204 -1.8821 -0.1745 -0.1618 0.9267 84 0.0127 -0.0500 0.0273 -0.0627 -2.2957 85 -3.1341 2.7194 2.6211 5.8535 2.2332 86 1.4070 1.2489 -0.1743 -0.1581 0.9067 87 3.1401 3.0811 -3.1141 -0.0590 0.0189 88 -0.0067 -0.4327 -0.5203 -0.4260 0.8187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4196 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4734 3.3635 1.5482 estimate D2E/DX2 ! ! R3 R(1,11) 1.0932 1.0885 1.0979 estimate D2E/DX2 ! ! R4 R(1,12) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4243 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.667 1.5482 3.821 estimate D2E/DX2 ! ! R8 R(3,9) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R9 R(3,10) 1.0932 1.0979 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.42 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,7) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(4,8) 1.0932 1.0979 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.414 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0932 1.0885 1.0979 estimate D2E/DX2 ! ! R16 R(6,16) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.8427 61.0022 100.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.9503 121.6503 113.0344 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.4271 121.8734 112.9191 estimate D2E/DX2 ! ! A4 A(6,1,11) 106.8359 112.0017 112.9157 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.2635 98.0377 111.412 estimate D2E/DX2 ! ! A6 A(11,1,12) 115.8793 116.4756 106.6635 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.5302 125.2859 125.286 estimate D2E/DX2 ! ! A8 A(1,2,13) 117.2089 118.9853 115.7242 estimate D2E/DX2 ! ! A9 A(3,2,13) 117.2608 115.7242 118.9852 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.5129 100.0 58.889 estimate D2E/DX2 ! ! A11 A(2,3,9) 119.6258 112.9191 121.8735 estimate D2E/DX2 ! ! A12 A(2,3,10) 118.6534 113.0344 121.6503 estimate D2E/DX2 ! ! A13 A(4,3,9) 110.3706 111.412 101.8046 estimate D2E/DX2 ! ! A14 A(4,3,10) 116.3138 112.9157 110.0797 estimate D2E/DX2 ! ! A15 A(9,3,10) 108.7119 106.6635 116.4756 estimate D2E/DX2 ! ! A16 A(3,4,5) 78.2573 100.0 56.1911 estimate D2E/DX2 ! ! A17 A(3,4,7) 113.312 111.412 106.9214 estimate D2E/DX2 ! ! A18 A(3,4,8) 114.596 112.9157 107.3622 estimate D2E/DX2 ! ! A19 A(5,4,7) 119.4042 112.9191 121.8734 estimate D2E/DX2 ! ! A20 A(5,4,8) 119.5522 113.0344 121.6503 estimate D2E/DX2 ! ! A21 A(7,4,8) 108.6935 106.6635 116.4756 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.1684 125.286 125.2859 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.3174 115.7242 118.9853 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.5115 118.9852 115.7242 estimate D2E/DX2 ! ! A25 A(1,6,5) 85.7808 61.0016 112.6666 estimate D2E/DX2 ! ! A26 A(1,6,15) 105.1119 112.0023 109.6089 estimate D2E/DX2 ! ! A27 A(1,6,16) 97.6149 98.0377 108.1871 estimate D2E/DX2 ! ! A28 A(5,6,15) 119.2947 121.6503 109.7349 estimate D2E/DX2 ! ! A29 A(5,6,16) 121.3107 121.8735 109.7908 estimate D2E/DX2 ! ! A30 A(15,6,16) 116.0914 116.4756 106.6635 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.3743 98.5696 118.5732 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -71.7844 -80.6171 -60.6372 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 4.1509 -0.7253 -1.7323 estimate D2E/DX2 ! ! D4 D(11,1,2,13) -176.0077 -179.9119 179.0573 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -156.3136 179.5723 -122.9353 estimate D2E/DX2 ! ! D6 D(12,1,2,13) 23.5278 0.3856 57.8544 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0278 -0.0001 0.0002 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -119.2556 -115.0311 -122.496 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 121.0275 122.1035 121.5625 estimate D2E/DX2 ! ! D10 D(11,1,6,5) 118.6289 115.0312 120.3916 estimate D2E/DX2 ! ! D11 D(11,1,6,15) -0.5989 0.0003 -2.1046 estimate D2E/DX2 ! ! D12 D(11,1,6,16) -120.3158 -122.8651 -118.0461 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -120.6138 -122.1037 -119.5971 estimate D2E/DX2 ! ! D14 D(12,1,6,15) 120.1584 122.8654 117.9068 estimate D2E/DX2 ! ! D15 D(12,1,6,16) 0.4415 0.0 1.9653 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.8142 -118.5719 -94.96 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 144.0687 122.9365 -179.5724 estimate D2E/DX2 ! ! D18 D(1,2,3,10) 7.0734 1.7335 0.7251 estimate D2E/DX2 ! ! D19 D(13,2,3,4) 72.3445 60.6383 84.2268 estimate D2E/DX2 ! ! D20 D(13,2,3,9) -35.7726 -57.8533 -0.3857 estimate D2E/DX2 ! ! D21 D(13,2,3,10) -172.7679 -179.0562 179.9119 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.0447 0.0 -2.7731 estimate D2E/DX2 ! ! D23 D(2,3,4,7) -118.204 -119.5972 -120.1948 estimate D2E/DX2 ! ! D24 D(2,3,4,8) 116.2699 120.3914 114.1181 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 117.1567 119.5973 117.4887 estimate D2E/DX2 ! ! D26 D(9,3,4,7) -0.0025 0.0 0.067 estimate D2E/DX2 ! ! D27 D(9,3,4,8) -125.5286 -120.0114 -125.6201 estimate D2E/DX2 ! ! D28 D(10,3,4,5) -118.4135 -120.3914 -118.3641 estimate D2E/DX2 ! ! D29 D(10,3,4,7) 124.4272 120.0114 124.2142 estimate D2E/DX2 ! ! D30 D(10,3,4,8) -1.0989 0.0 -1.4729 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 104.489 118.5732 89.7961 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -74.9096 -60.6372 -89.3905 estimate D2E/DX2 ! ! D33 D(7,4,5,6) -145.2181 -122.9353 179.5723 estimate D2E/DX2 ! ! D34 D(7,4,5,14) 35.3833 57.8544 0.3856 estimate D2E/DX2 ! ! D35 D(8,4,5,6) -7.278 -1.7323 -0.7253 estimate D2E/DX2 ! ! D36 D(8,4,5,14) 173.3234 179.0573 -179.9119 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -107.8383 -98.5702 -118.5719 estimate D2E/DX2 ! ! D38 D(4,5,6,15) -2.8657 0.7251 3.8534 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 155.8088 -179.5724 120.7805 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 71.5593 80.6165 60.6383 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 176.5318 179.9119 -176.9364 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -24.7936 -0.3857 -60.0093 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 -0.786015 2.694142 0.063734 2 6 0 -1.454375 1.444672 -0.022289 3 6 0 -0.962247 0.287021 -0.690279 4 6 0 -2.897035 0.985000 -2.388027 5 6 0 -3.022283 1.979698 -1.382359 6 6 0 -2.592145 3.321078 -1.505504 7 1 0 -3.676465 0.225405 -2.491709 8 1 0 -2.547817 1.267030 -3.384849 9 1 0 -1.161438 -0.703529 -0.272690 10 1 0 0.057343 0.302928 -1.084401 11 1 0 0.159068 2.845092 -0.464642 12 1 0 -1.000154 3.400851 0.869931 13 1 0 -2.426968 1.363997 0.467327 14 1 0 -3.478608 1.681191 -0.436404 15 1 0 -2.079858 3.636907 -2.418173 16 1 0 -3.036991 4.117917 -0.903502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419606 0.000000 3 C 2.528601 1.424274 0.000000 4 C 3.659057 2.808786 2.667007 0.000000 5 C 2.757265 2.143450 2.754611 1.420028 0.000000 6 C 2.473391 2.648651 3.539303 2.515764 1.414032 7 H 4.580355 3.538691 3.258209 1.093274 2.176272 8 H 4.127144 3.540336 3.276455 1.093229 2.177838 9 H 3.434864 2.182493 1.093273 3.215288 3.448742 10 H 2.783410 2.171855 1.093229 3.300456 3.519153 11 H 1.093229 2.181754 2.802140 4.061910 3.422295 12 H 1.093274 2.197501 3.483049 4.477586 3.343874 13 H 2.150558 1.091865 2.155305 2.918500 2.038339 14 H 2.919976 2.079652 2.887947 2.152148 1.091865 15 H 2.953422 3.307172 3.931464 2.775121 2.169658 16 H 2.833650 3.229156 4.361856 3.469664 2.191233 6 7 8 9 10 6 C 0.000000 7 H 3.425135 0.000000 8 H 2.784424 1.776663 0.000000 9 H 4.445697 3.480277 3.935821 0.000000 10 H 4.038112 3.990971 3.606718 1.776867 0.000000 11 H 2.979786 5.067847 4.283120 3.791213 2.618597 12 H 2.860680 5.342914 5.005158 4.263511 3.812459 13 H 2.783795 3.407863 3.855291 2.534533 3.115370 14 H 2.148959 2.526409 3.119492 3.329109 3.849995 15 H 1.093229 3.767348 2.601877 4.928080 4.178755 16 H 1.093273 4.252409 3.811027 5.211714 4.915462 11 12 13 14 15 11 H 0.000000 12 H 1.853038 0.000000 13 H 3.122466 2.519258 0.000000 14 H 3.819443 3.287320 1.422423 0.000000 15 H 3.075068 3.468877 3.689541 3.115884 0.000000 16 H 3.468064 2.794271 3.136140 2.520087 1.855183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460924 1.051211 0.187763 2 6 0 -1.049072 -0.164432 -0.418762 3 6 0 -1.087177 -1.449609 0.193955 4 6 0 1.546922 -1.032298 0.211236 5 6 0 1.071642 0.146924 -0.421238 6 6 0 0.984853 1.419768 0.188533 7 1 0 2.105311 -1.767619 -0.374214 8 1 0 1.990893 -0.967954 1.208181 9 1 0 -1.329240 -2.328846 -0.409033 10 1 0 -1.568228 -1.550753 1.170433 11 1 0 -1.782532 1.058319 1.232592 12 1 0 -1.768422 1.911984 -0.412038 13 1 0 -0.673633 -0.109425 -1.442573 14 1 0 0.738549 0.060309 -1.457441 15 1 0 1.256458 1.527888 1.241951 16 1 0 0.993376 2.336711 -0.406775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2989105 3.4442226 2.1924434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5119114311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724018. 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) = -231.458696375 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0037 ********************************************************************** 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 -- -11.18801 -11.18426 -11.18130 -11.17897 -11.17499 Alpha occ. eigenvalues -- -11.16693 -1.08917 -1.02203 -0.91778 -0.88270 Alpha occ. eigenvalues -- -0.80167 -0.71945 -0.65627 -0.61323 -0.59778 Alpha occ. eigenvalues -- -0.57103 -0.53896 -0.52199 -0.51287 -0.47449 Alpha occ. eigenvalues -- -0.45634 -0.27588 -0.25367 Alpha virt. eigenvalues -- 0.07807 0.12685 0.24448 0.28991 0.29509 Alpha virt. eigenvalues -- 0.32269 0.34056 0.34764 0.34789 0.35833 Alpha virt. eigenvalues -- 0.36145 0.39017 0.47380 0.50633 0.54897 Alpha virt. eigenvalues -- 0.57218 0.61525 0.83748 0.86549 0.94879 Alpha virt. eigenvalues -- 0.98024 0.98264 1.01556 1.02458 1.03102 Alpha virt. eigenvalues -- 1.04000 1.08338 1.11137 1.13845 1.21283 Alpha virt. eigenvalues -- 1.21899 1.25734 1.26314 1.30159 1.30876 Alpha virt. eigenvalues -- 1.34645 1.34975 1.35646 1.36405 1.37435 Alpha virt. eigenvalues -- 1.42683 1.43708 1.56657 1.61022 1.61776 Alpha virt. eigenvalues -- 1.77371 1.82804 2.00121 2.04850 2.27911 Alpha virt. eigenvalues -- 2.88349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269886 0.437342 -0.073245 -0.002389 -0.035540 0.054609 2 C 0.437342 5.606455 0.472414 -0.029956 -0.327386 -0.042191 3 C -0.073245 0.472414 5.241654 0.043197 -0.036621 -0.004598 4 C -0.002389 -0.029956 0.043197 5.213189 0.474711 -0.076036 5 C -0.035540 -0.327386 -0.036621 0.474711 5.624000 0.432032 6 C 0.054609 -0.042191 -0.004598 -0.076036 0.432032 5.291456 7 H -0.000015 0.000308 -0.000114 0.384800 -0.046815 0.002331 8 H 0.000066 0.000598 -0.000066 0.389453 -0.051428 -0.000139 9 H 0.002223 -0.046561 0.386280 -0.000275 0.000195 -0.000010 10 H -0.000313 -0.053203 0.390552 0.000121 0.000757 0.000082 11 H 0.389996 -0.049068 0.000744 0.000054 0.000675 -0.001879 12 H 0.387107 -0.045486 0.001605 -0.000010 0.000541 -0.001140 13 H -0.046820 0.408177 -0.041258 0.001239 -0.026206 -0.000583 14 H 0.001526 -0.027335 0.001233 -0.040320 0.408871 -0.047073 15 H -0.001590 0.000716 0.000116 0.000585 -0.050976 0.391753 16 H -0.001591 0.000380 -0.000008 0.001656 -0.046322 0.388506 7 8 9 10 11 12 1 C -0.000015 0.000066 0.002223 -0.000313 0.389996 0.387107 2 C 0.000308 0.000598 -0.046561 -0.053203 -0.049068 -0.045486 3 C -0.000114 -0.000066 0.386280 0.390552 0.000744 0.001605 4 C 0.384800 0.389453 -0.000275 0.000121 0.000054 -0.000010 5 C -0.046815 -0.051428 0.000195 0.000757 0.000675 0.000541 6 C 0.002331 -0.000139 -0.000010 0.000082 -0.001879 -0.001140 7 H 0.489657 -0.034387 -0.000032 0.000001 0.000000 0.000000 8 H -0.034387 0.494573 0.000004 -0.000061 -0.000007 0.000000 9 H -0.000032 0.000004 0.491587 -0.034652 -0.000007 -0.000051 10 H 0.000001 -0.000061 -0.034652 0.500361 0.001609 0.000024 11 H 0.000000 -0.000007 -0.000007 0.001609 0.461028 -0.021954 12 H 0.000000 0.000000 -0.000051 0.000024 -0.021954 0.459654 13 H 0.000029 -0.000044 -0.002195 0.002226 0.001891 -0.000668 14 H -0.002167 0.002135 0.000100 -0.000056 -0.000040 0.000009 15 H -0.000002 0.001610 0.000001 -0.000008 -0.000078 -0.000013 16 H -0.000053 0.000021 0.000000 0.000001 0.000008 -0.000031 13 14 15 16 1 C -0.046820 0.001526 -0.001590 -0.001591 2 C 0.408177 -0.027335 0.000716 0.000380 3 C -0.041258 0.001233 0.000116 -0.000008 4 C 0.001239 -0.040320 0.000585 0.001656 5 C -0.026206 0.408871 -0.050976 -0.046322 6 C -0.000583 -0.047073 0.391753 0.388506 7 H 0.000029 -0.002167 -0.000002 -0.000053 8 H -0.000044 0.002135 0.001610 0.000021 9 H -0.002195 0.000100 0.000001 0.000000 10 H 0.002226 -0.000056 -0.000008 0.000001 11 H 0.001891 -0.000040 -0.000078 0.000008 12 H -0.000668 0.000009 -0.000013 -0.000031 13 H 0.486149 -0.012155 -0.000030 0.000124 14 H -0.012155 0.481903 0.001931 -0.000816 15 H -0.000030 0.001931 0.461436 -0.021474 16 H 0.000124 -0.000816 -0.021474 0.459556 Mulliken charges: 1 1 C -0.381254 2 C -0.305204 3 C -0.381885 4 C -0.360020 5 C -0.320487 6 C -0.387120 7 H 0.206459 8 H 0.197671 9 H 0.203393 10 H 0.192561 11 H 0.217029 12 H 0.220413 13 H 0.230125 14 H 0.232254 15 H 0.216023 16 H 0.220042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056188 2 C -0.075079 3 C 0.014069 4 C 0.044110 5 C -0.088233 6 C 0.048945 Electronic spatial extent (au): = 630.4083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0677 Y= 0.8146 Z= -0.3850 Tot= 0.9035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5961 YY= -37.6948 ZZ= -36.9634 XY= -1.1890 XZ= -0.0817 YZ= 0.3584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8447 YY= 1.0567 ZZ= 1.7880 XY= -1.1890 XZ= -0.0817 YZ= 0.3584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5638 YYY= 4.8879 ZZZ= 0.2634 XYY= -1.7064 XXY= -2.4980 XXZ= 5.8675 XZZ= -0.0218 YZZ= 1.1511 YYZ= -2.9862 XYZ= 1.3297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.4575 YYYY= -335.3022 ZZZZ= -92.3062 XXXY= -17.7168 XXXZ= -0.6187 YYYX= 3.9003 YYYZ= -0.2988 ZZZX= -0.3023 ZZZY= 1.8497 XXYY= -114.5604 XXZZ= -83.0447 YYZZ= -72.4862 XXYZ= 0.1478 YYXZ= 0.2393 ZZXY= -0.2848 N-N= 2.225119114311D+02 E-N=-9.825844951525D+02 KE= 2.306027510841D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020776892 -0.025894380 -0.016573603 2 6 0.096911771 -0.039193727 0.052950077 3 6 0.009119912 0.035330684 0.042039783 4 6 -0.024424205 0.047642365 0.014477854 5 6 -0.067417772 0.019244641 -0.090670833 6 6 0.003774687 -0.026659833 0.002749509 7 1 0.019890509 -0.005215771 0.019157438 8 1 0.009349631 0.000270040 0.015821204 9 1 -0.019881746 0.011435845 -0.015144156 10 1 -0.013984383 0.008771939 -0.005652686 11 1 -0.012878609 -0.003679752 0.006105052 12 1 -0.005123286 -0.008724149 -0.015020906 13 1 0.044345486 -0.008167605 0.018787076 14 1 -0.022493475 0.014535330 -0.039297309 15 1 -0.006691147 -0.005080864 0.011952902 16 1 0.010279519 -0.014614764 -0.001681403 ------------------------------------------------------------------- Cartesian Forces: Max 0.096911771 RMS 0.029954142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075824046 RMS 0.024660229 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 --- 0.00691 0.01759 0.01799 0.01864 0.03163 Eigenvalues --- 0.03266 0.03348 0.03828 0.04584 0.04593 Eigenvalues --- 0.04806 0.05129 0.05597 0.06003 0.07349 Eigenvalues --- 0.07515 0.07820 0.08074 0.08278 0.08608 Eigenvalues --- 0.08789 0.10145 0.10316 0.12424 0.15996 Eigenvalues --- 0.16000 0.17400 0.21928 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34598 0.34598 0.38372 0.40576 Eigenvalues --- 0.41775 0.428281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D12 D14 D15 D30 1 0.23016 0.22874 0.22860 0.22718 0.22368 D27 D29 D10 D13 D26 1 0.21565 0.21450 0.20851 0.20695 0.20647 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04978 0.04978 0.02447 0.04584 2 R2 -0.52789 -0.52789 0.00127 0.01759 3 R3 0.00273 0.00273 0.01411 0.01799 4 R4 0.00372 0.00372 0.01392 0.01864 5 R5 -0.04976 -0.04976 -0.03346 0.03163 6 R6 0.00000 0.00000 0.02373 0.03266 7 R7 0.66054 0.66054 0.04238 0.03348 8 R8 -0.00372 -0.00372 0.00510 0.03828 9 R9 -0.00273 -0.00273 -0.00029 0.00691 10 R10 -0.04982 -0.04982 -0.00536 0.04593 11 R11 -0.00372 -0.00372 0.00432 0.04806 12 R12 -0.00273 -0.00273 0.00269 0.05129 13 R13 0.04959 0.04959 -0.00279 0.05597 14 R14 0.00000 0.00000 0.00013 0.06003 15 R15 0.00273 0.00273 0.00407 0.07349 16 R16 0.00372 0.00372 -0.00242 0.07515 17 A1 0.10226 0.10226 0.00122 0.07820 18 A2 -0.01244 -0.01244 0.00125 0.08074 19 A3 -0.01345 -0.01345 0.00142 0.08278 20 A4 -0.00528 -0.00528 -0.00404 0.08608 21 A5 0.03388 0.03388 -0.00344 0.08789 22 A6 -0.01758 -0.01758 -0.02224 0.10145 23 A7 -0.00022 -0.00022 -0.04755 0.10316 24 A8 -0.00865 -0.00865 -0.00271 0.12424 25 A9 0.00887 0.00887 0.00143 0.15996 26 A10 -0.10747 -0.10747 0.00188 0.16000 27 A11 0.03325 0.03325 0.00454 0.17400 28 A12 0.03210 0.03210 0.03702 0.21928 29 A13 -0.02634 -0.02634 -0.00201 0.34435 30 A14 -0.00247 -0.00247 -0.00989 0.34437 31 A15 0.02906 0.02906 -0.00255 0.34437 32 A16 -0.11457 -0.11457 -0.00971 0.34437 33 A17 -0.01273 -0.01273 -0.00138 0.34441 34 A18 -0.00978 -0.00978 -0.00900 0.34442 35 A19 0.03222 0.03222 -0.00098 0.34442 36 A20 0.03200 0.03200 -0.00913 0.34442 37 A21 0.02801 0.02801 -0.01524 0.34598 38 A22 0.00008 0.00008 -0.01431 0.34598 39 A23 0.00859 0.00859 -0.00689 0.38372 40 A24 -0.00867 -0.00867 -0.00125 0.40576 41 A25 0.13569 0.13569 -0.04093 0.41775 42 A26 -0.01542 -0.01542 -0.05020 0.42828 43 A27 0.02324 0.02324 0.000001000.00000 44 A28 -0.01705 -0.01705 0.000001000.00000 45 A29 -0.01813 -0.01813 0.000001000.00000 46 A30 -0.01725 -0.01725 0.000001000.00000 47 D1 0.04854 0.04854 0.000001000.00000 48 D2 0.04825 0.04825 0.000001000.00000 49 D3 -0.00222 -0.00222 0.000001000.00000 50 D4 -0.00251 -0.00251 0.000001000.00000 51 D5 0.15103 0.15103 0.000001000.00000 52 D6 0.15074 0.15074 0.000001000.00000 53 D7 0.00012 0.00012 0.000001000.00000 54 D8 -0.01755 -0.01755 0.000001000.00000 55 D9 -0.00316 -0.00316 0.000001000.00000 56 D10 0.01347 0.01347 0.000001000.00000 57 D11 -0.00420 -0.00420 0.000001000.00000 58 D12 0.01019 0.01019 0.000001000.00000 59 D13 0.00725 0.00725 0.000001000.00000 60 D14 -0.01042 -0.01042 0.000001000.00000 61 D15 0.00397 0.00397 0.000001000.00000 62 D16 0.05842 0.05842 0.000001000.00000 63 D17 0.14681 0.14681 0.000001000.00000 64 D18 0.00143 0.00143 0.000001000.00000 65 D19 0.05874 0.05874 0.000001000.00000 66 D20 0.14713 0.14713 0.000001000.00000 67 D21 0.00175 0.00175 0.000001000.00000 68 D22 -0.00745 -0.00745 0.000001000.00000 69 D23 0.00057 0.00057 0.000001000.00000 70 D24 -0.01901 -0.01901 0.000001000.00000 71 D25 -0.00788 -0.00788 0.000001000.00000 72 D26 0.00015 0.00015 0.000001000.00000 73 D27 -0.01944 -0.01944 0.000001000.00000 74 D28 0.00738 0.00738 0.000001000.00000 75 D29 0.01541 0.01541 0.000001000.00000 76 D30 -0.00418 -0.00418 0.000001000.00000 77 D31 -0.07260 -0.07260 0.000001000.00000 78 D32 -0.07256 -0.07256 0.000001000.00000 79 D33 -0.14767 -0.14767 0.000001000.00000 80 D34 -0.14763 -0.14763 0.000001000.00000 81 D35 -0.00100 -0.00100 0.000001000.00000 82 D36 -0.00096 -0.00096 0.000001000.00000 83 D37 -0.04835 -0.04835 0.000001000.00000 84 D38 0.00880 0.00880 0.000001000.00000 85 D39 -0.15760 -0.15760 0.000001000.00000 86 D40 -0.04830 -0.04830 0.000001000.00000 87 D41 0.00886 0.00886 0.000001000.00000 88 D42 -0.15755 -0.15755 0.000001000.00000 RFO step: Lambda0=5.644787676D-02 Lambda=-7.05496892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.03783372 RMS(Int)= 0.00150038 Iteration 2 RMS(Cart)= 0.00215787 RMS(Int)= 0.00018477 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68267 -0.05980 0.00000 -0.02497 -0.02506 2.65761 R2 4.67403 0.05005 0.00000 0.21337 0.21343 4.88746 R3 2.06590 -0.01459 0.00000 -0.00340 -0.00340 2.06251 R4 2.06599 -0.01571 0.00000 -0.00392 -0.00392 2.06207 R5 2.69149 -0.07341 0.00000 0.00572 0.00566 2.69714 R6 2.06333 -0.03047 0.00000 -0.00518 -0.00518 2.05814 R7 5.03991 0.05717 0.00000 -0.18609 -0.18614 4.85377 R8 2.06599 -0.01252 0.00000 -0.00091 -0.00091 2.06508 R9 2.06590 -0.01088 0.00000 -0.00095 -0.00095 2.06495 R10 2.68346 -0.07582 0.00000 0.00563 0.00570 2.68917 R11 2.06599 -0.01237 0.00000 -0.00088 -0.00088 2.06511 R12 2.06590 -0.01137 0.00000 -0.00104 -0.00104 2.06487 R13 2.67213 -0.04825 0.00000 -0.02314 -0.02306 2.64907 R14 2.06333 -0.02862 0.00000 -0.00487 -0.00487 2.05846 R15 2.06590 -0.01458 0.00000 -0.00339 -0.00339 2.06251 R16 2.06599 -0.01576 0.00000 -0.00392 -0.00392 2.06206 A1 1.41097 0.03230 0.00000 -0.02062 -0.02082 1.39016 A2 2.09353 -0.00527 0.00000 0.00282 0.00249 2.09602 A3 2.11930 -0.00294 0.00000 0.00313 0.00281 2.12212 A4 1.86464 -0.03274 0.00000 -0.00992 -0.00982 1.85482 A5 1.73247 0.00527 0.00000 -0.00970 -0.00961 1.72287 A6 2.02248 0.00613 0.00000 0.00728 0.00703 2.02951 A7 2.19091 0.03470 0.00000 0.00652 0.00646 2.19737 A8 2.04568 -0.01831 0.00000 -0.00062 -0.00061 2.04507 A9 2.04659 -0.01635 0.00000 -0.00588 -0.00587 2.04072 A10 1.40521 0.02526 0.00000 0.04858 0.04840 1.45362 A11 2.08786 -0.00424 0.00000 -0.01226 -0.01298 2.07488 A12 2.07089 -0.00739 0.00000 -0.01344 -0.01350 2.05740 A13 1.92633 0.00371 0.00000 0.00921 0.00953 1.93586 A14 2.03006 -0.03650 0.00000 -0.01356 -0.01346 2.01660 A15 1.89738 0.01507 0.00000 -0.00527 -0.00560 1.89178 A16 1.36585 0.02639 0.00000 0.05157 0.05162 1.41746 A17 1.97767 0.00219 0.00000 0.00392 0.00408 1.98175 A18 2.00008 -0.03604 0.00000 -0.01094 -0.01084 1.98924 A19 2.08400 -0.00485 0.00000 -0.01198 -0.01264 2.07135 A20 2.08658 -0.00801 0.00000 -0.01341 -0.01361 2.07296 A21 1.89706 0.01609 0.00000 -0.00479 -0.00510 1.89196 A22 2.18460 0.03267 0.00000 0.00584 0.00592 2.19052 A23 2.04758 -0.01954 0.00000 -0.00681 -0.00687 2.04071 A24 2.05096 -0.01329 0.00000 0.00088 0.00082 2.05179 A25 1.49716 0.02716 0.00000 -0.03312 -0.03303 1.46412 A26 1.83455 -0.03212 0.00000 -0.00655 -0.00651 1.82804 A27 1.70370 0.00835 0.00000 -0.00546 -0.00546 1.69824 A28 2.08208 -0.00266 0.00000 0.00458 0.00410 2.08619 A29 2.11727 -0.00364 0.00000 0.00477 0.00428 2.12156 A30 2.02618 0.00460 0.00000 0.00699 0.00677 2.03295 D1 1.89149 -0.04338 0.00000 -0.04040 -0.04040 1.85109 D2 -1.25287 -0.02575 0.00000 -0.03062 -0.03055 -1.28343 D3 0.07245 -0.02358 0.00000 -0.01748 -0.01744 0.05500 D4 -3.07191 -0.00595 0.00000 -0.00770 -0.00760 -3.07951 D5 -2.72819 -0.01754 0.00000 -0.06449 -0.06458 -2.79277 D6 0.41064 0.00009 0.00000 -0.05471 -0.05474 0.35590 D7 -0.00048 0.00011 0.00000 -0.00035 -0.00031 -0.00079 D8 -2.08140 -0.00228 0.00000 0.00422 0.00415 -2.07725 D9 2.11233 -0.00058 0.00000 0.00080 0.00091 2.11324 D10 2.07046 0.00349 0.00000 -0.00251 -0.00247 2.06799 D11 -0.01045 0.00111 0.00000 0.00206 0.00199 -0.00847 D12 -2.09991 0.00280 0.00000 -0.00136 -0.00125 -2.10116 D13 -2.10511 0.00054 0.00000 -0.00247 -0.00248 -2.10759 D14 2.09716 -0.00185 0.00000 0.00210 0.00197 2.09913 D15 0.00771 -0.00015 0.00000 -0.00132 -0.00126 0.00644 D16 -1.88171 0.04605 0.00000 0.00542 0.00550 -1.87622 D17 2.51447 0.02809 0.00000 -0.03146 -0.03119 2.48329 D18 0.12345 0.01713 0.00000 0.01451 0.01440 0.13785 D19 1.26265 0.02842 0.00000 -0.00437 -0.00433 1.25832 D20 -0.62435 0.01046 0.00000 -0.04125 -0.04101 -0.66536 D21 -3.01537 -0.00051 0.00000 0.00472 0.00457 -3.01080 D22 -0.01823 -0.00011 0.00000 0.00256 0.00247 -0.01576 D23 -2.06305 -0.00476 0.00000 -0.00383 -0.00418 -2.06723 D24 2.02929 0.00176 0.00000 0.00881 0.00859 2.03788 D25 2.04477 0.00378 0.00000 0.00569 0.00598 2.05075 D26 -0.00004 -0.00087 0.00000 -0.00070 -0.00067 -0.00071 D27 -2.19089 0.00565 0.00000 0.01194 0.01210 -2.17879 D28 -2.06671 -0.00125 0.00000 -0.00435 -0.00417 -2.07087 D29 2.17166 -0.00591 0.00000 -0.01074 -0.01081 2.16085 D30 -0.01918 0.00061 0.00000 0.00190 0.00195 -0.01723 D31 1.82368 -0.04457 0.00000 0.00034 0.00034 1.82402 D32 -1.30742 -0.02661 0.00000 0.01009 0.01005 -1.29736 D33 -2.53453 -0.02816 0.00000 0.03202 0.03187 -2.50266 D34 0.61755 -0.01021 0.00000 0.04177 0.04158 0.65914 D35 -0.12702 -0.01704 0.00000 -0.01426 -0.01410 -0.14113 D36 3.02506 0.00092 0.00000 -0.00450 -0.00439 3.02067 D37 -1.88213 0.04523 0.00000 0.04095 0.04086 -1.84127 D38 -0.05002 0.02337 0.00000 0.01518 0.01513 -0.03489 D39 2.71938 0.01904 0.00000 0.06738 0.06740 2.78677 D40 1.24894 0.02721 0.00000 0.03114 0.03106 1.28000 D41 3.08106 0.00535 0.00000 0.00537 0.00532 3.08639 D42 -0.43273 0.00102 0.00000 0.05757 0.05759 -0.37514 Item Value Threshold Converged? Maximum Force 0.075824 0.000450 NO RMS Force 0.024660 0.000300 NO Maximum Displacement 0.094662 0.001800 NO RMS Displacement 0.039099 0.001200 NO Predicted change in Energy=-9.162482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753548 2.670188 0.100412 2 6 0 -1.439433 1.446977 -0.005041 3 6 0 -0.994301 0.297151 -0.723963 4 6 0 -2.857315 0.970814 -2.358766 5 6 0 -3.035579 1.998464 -1.390665 6 6 0 -2.639668 3.334948 -1.539634 7 1 0 -3.636844 0.212863 -2.468646 8 1 0 -2.497724 1.242595 -3.354146 9 1 0 -1.183331 -0.693833 -0.303940 10 1 0 0.018968 0.310764 -1.132803 11 1 0 0.185049 2.819342 -0.436255 12 1 0 -0.971367 3.380589 0.899541 13 1 0 -2.400304 1.370189 0.501929 14 1 0 -3.503561 1.713421 -0.449233 15 1 0 -2.120928 3.644188 -2.448758 16 1 0 -3.076105 4.130739 -0.933869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406344 0.000000 3 C 2.523661 1.427267 0.000000 4 C 3.655306 2.788752 2.568505 0.000000 5 C 2.807524 2.184440 2.739667 1.423047 0.000000 6 C 2.586331 2.712927 3.549755 2.511469 1.401830 7 H 4.577325 3.524344 3.167658 1.092808 2.170699 8 H 4.124821 3.518274 3.173642 1.092681 2.171608 9 H 3.415384 2.176693 1.092795 3.129789 3.443873 10 H 2.772090 2.165585 1.092726 3.195568 3.499298 11 H 1.091432 2.169855 2.799123 4.045872 3.457917 12 H 1.091202 2.185455 3.484808 4.469941 3.378799 13 H 2.136122 1.089123 2.151991 2.924369 2.092897 14 H 2.963121 2.128127 2.894423 2.148352 1.089290 15 H 3.052322 3.356176 3.930249 2.774399 2.159757 16 H 2.932101 3.277803 4.367421 3.473230 2.181032 6 7 8 9 10 6 C 0.000000 7 H 3.406588 0.000000 8 H 2.773182 1.772584 0.000000 9 H 4.458579 3.395258 3.844624 0.000000 10 H 4.047165 3.893459 3.483736 1.772498 0.000000 11 H 3.076089 5.052843 4.265852 3.772581 2.608779 12 H 2.955483 5.337035 4.999463 4.253729 3.812481 13 H 2.843511 3.419467 3.859415 2.527970 3.106060 14 H 2.136501 2.519419 3.109969 3.346558 3.852652 15 H 1.091433 3.751318 2.594099 4.929275 4.174040 16 H 1.091197 4.244964 3.812301 5.220718 4.920494 11 12 13 14 15 11 H 0.000000 12 H 1.853820 0.000000 13 H 3.108743 2.498332 0.000000 14 H 3.850854 3.318230 1.496561 0.000000 15 H 3.169869 3.549940 3.735729 3.104454 0.000000 16 H 3.550002 2.890335 3.184158 2.502202 1.855797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484896 1.069434 0.192291 2 6 0 -1.075849 -0.129276 -0.418920 3 6 0 -1.076077 -1.420890 0.188388 4 6 0 1.469966 -1.082292 0.203755 5 6 0 1.092036 0.139134 -0.421024 6 6 0 1.080382 1.398758 0.194069 7 1 0 2.012864 -1.826235 -0.384496 8 1 0 1.907260 -1.047830 1.204524 9 1 0 -1.350618 -2.288556 -0.416578 10 1 0 -1.543669 -1.523599 1.170659 11 1 0 -1.794325 1.072212 1.238937 12 1 0 -1.763555 1.945034 -0.396264 13 1 0 -0.720594 -0.067586 -1.446625 14 1 0 0.768375 0.082412 -1.459570 15 1 0 1.348537 1.485003 1.248526 16 1 0 1.102358 2.319928 -0.390461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3006863 3.4154987 2.1814703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2153782141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.003879 -0.000730 0.012586 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724004. 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) = -231.474566785 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013925556 -0.045555607 -0.004282310 2 6 0.086950263 -0.004666563 0.055429229 3 6 0.002126499 0.022063453 0.016081564 4 6 -0.004819371 0.025108092 0.010946722 5 6 -0.056279337 0.046989005 -0.069724732 6 6 -0.016390064 -0.039078795 -0.007253598 7 1 0.017712209 -0.003702038 0.018394130 8 1 0.009106073 0.000149936 0.015375317 9 1 -0.018150392 0.011468702 -0.012415794 10 1 -0.013924924 0.008360566 -0.006103851 11 1 -0.011671482 -0.002459914 0.005366190 12 1 -0.006263788 -0.005987474 -0.015844124 13 1 0.036696466 -0.007412322 0.015125645 14 1 -0.018427389 0.011909196 -0.032854566 15 1 -0.005331489 -0.004017611 0.011207035 16 1 0.012592283 -0.013168625 0.000553142 ------------------------------------------------------------------- Cartesian Forces: Max 0.086950263 RMS 0.026077963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072224781 RMS 0.021329676 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 --- -0.11562 0.00680 0.01769 0.01824 0.01948 Eigenvalues --- 0.03194 0.03265 0.03862 0.04698 0.04868 Eigenvalues --- 0.05022 0.05127 0.05437 0.05921 0.07370 Eigenvalues --- 0.07477 0.07811 0.08121 0.08193 0.08552 Eigenvalues --- 0.08795 0.10232 0.10922 0.12371 0.15987 Eigenvalues --- 0.15999 0.17437 0.21994 0.34423 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34442 0.34442 Eigenvalues --- 0.34443 0.34590 0.34598 0.37210 0.38373 Eigenvalues --- 0.40744 0.427051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D5 1 0.66872 -0.52780 -0.15240 -0.15174 0.14605 D6 D33 D34 D20 D17 1 0.14559 -0.14394 -0.14311 0.14219 0.14180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04970 0.04970 -0.00573 -0.11562 2 R2 -0.52780 -0.52780 -0.00025 0.00680 3 R3 0.00252 0.00252 -0.00039 0.01769 4 R4 0.00350 0.00350 0.00118 0.01824 5 R5 -0.05052 -0.05052 -0.00508 0.01948 6 R6 -0.00050 -0.00050 -0.00251 0.03194 7 R7 0.66872 0.66872 -0.00622 0.03265 8 R8 -0.00397 -0.00397 -0.00208 0.03862 9 R9 -0.00294 -0.00294 0.04133 0.04698 10 R10 -0.05120 -0.05120 -0.00730 0.04868 11 R11 -0.00397 -0.00397 0.01094 0.05022 12 R12 -0.00295 -0.00295 0.00734 0.05127 13 R13 0.04895 0.04895 -0.00599 0.05437 14 R14 -0.00047 -0.00047 0.00276 0.05921 15 R15 0.00252 0.00252 0.00364 0.07370 16 R16 0.00350 0.00350 0.00830 0.07477 17 A1 0.10515 0.10515 0.00075 0.07811 18 A2 -0.01027 -0.01027 0.00300 0.08121 19 A3 -0.01080 -0.01080 0.00814 0.08193 20 A4 -0.01210 -0.01210 -0.00386 0.08552 21 A5 0.02901 0.02901 0.00046 0.08795 22 A6 -0.01404 -0.01404 -0.00100 0.10232 23 A7 0.00116 0.00116 -0.05093 0.10922 24 A8 -0.00945 -0.00945 -0.00416 0.12371 25 A9 0.00829 0.00829 -0.00112 0.15987 26 A10 -0.10613 -0.10613 0.00158 0.15999 27 A11 0.03577 0.03577 0.00355 0.17437 28 A12 0.03226 0.03226 0.03149 0.21994 29 A13 -0.02299 -0.02299 -0.01239 0.34423 30 A14 0.00086 0.00086 -0.00101 0.34435 31 A15 0.02639 0.02639 -0.00002 0.34437 32 A16 -0.11442 -0.11442 -0.00029 0.34437 33 A17 -0.00874 -0.00874 -0.00112 0.34440 34 A18 -0.00689 -0.00689 -0.00011 0.34442 35 A19 0.03456 0.03456 0.00004 0.34442 36 A20 0.03322 0.03322 -0.00531 0.34443 37 A21 0.02542 0.02542 -0.02026 0.34590 38 A22 0.00086 0.00086 -0.00580 0.34598 39 A23 0.00806 0.00806 0.00468 0.37210 40 A24 -0.00893 -0.00893 -0.00574 0.38373 41 A25 0.13721 0.13721 -0.00703 0.40744 42 A26 -0.02224 -0.02224 -0.05848 0.42705 43 A27 0.01855 0.01855 0.000001000.00000 44 A28 -0.01407 -0.01407 0.000001000.00000 45 A29 -0.01426 -0.01426 0.000001000.00000 46 A30 -0.01374 -0.01374 0.000001000.00000 47 D1 0.04674 0.04674 0.000001000.00000 48 D2 0.04628 0.04628 0.000001000.00000 49 D3 0.00206 0.00206 0.000001000.00000 50 D4 0.00160 0.00160 0.000001000.00000 51 D5 0.14605 0.14605 0.000001000.00000 52 D6 0.14559 0.14559 0.000001000.00000 53 D7 -0.00006 -0.00006 0.000001000.00000 54 D8 -0.01811 -0.01811 0.000001000.00000 55 D9 -0.00367 -0.00367 0.000001000.00000 56 D10 0.01433 0.01433 0.000001000.00000 57 D11 -0.00373 -0.00373 0.000001000.00000 58 D12 0.01072 0.01072 0.000001000.00000 59 D13 0.00713 0.00713 0.000001000.00000 60 D14 -0.01092 -0.01092 0.000001000.00000 61 D15 0.00352 0.00352 0.000001000.00000 62 D16 0.06048 0.06048 0.000001000.00000 63 D17 0.14180 0.14180 0.000001000.00000 64 D18 0.00914 0.00914 0.000001000.00000 65 D19 0.06087 0.06087 0.000001000.00000 66 D20 0.14219 0.14219 0.000001000.00000 67 D21 0.00953 0.00953 0.000001000.00000 68 D22 -0.00706 -0.00706 0.000001000.00000 69 D23 0.00267 0.00267 0.000001000.00000 70 D24 -0.01924 -0.01924 0.000001000.00000 71 D25 -0.00971 -0.00971 0.000001000.00000 72 D26 0.00002 0.00002 0.000001000.00000 73 D27 -0.02188 -0.02188 0.000001000.00000 74 D28 0.00762 0.00762 0.000001000.00000 75 D29 0.01734 0.01734 0.000001000.00000 76 D30 -0.00456 -0.00456 0.000001000.00000 77 D31 -0.07551 -0.07551 0.000001000.00000 78 D32 -0.07467 -0.07467 0.000001000.00000 79 D33 -0.14394 -0.14394 0.000001000.00000 80 D34 -0.14311 -0.14311 0.000001000.00000 81 D35 -0.00896 -0.00896 0.000001000.00000 82 D36 -0.00813 -0.00813 0.000001000.00000 83 D37 -0.04583 -0.04583 0.000001000.00000 84 D38 0.00464 0.00464 0.000001000.00000 85 D39 -0.15174 -0.15174 0.000001000.00000 86 D40 -0.04649 -0.04649 0.000001000.00000 87 D41 0.00398 0.00398 0.000001000.00000 88 D42 -0.15240 -0.15240 0.000001000.00000 RFO step: Lambda0=2.831972512D-04 Lambda=-5.12948453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.07494789 RMS(Int)= 0.00241325 Iteration 2 RMS(Cart)= 0.00339718 RMS(Int)= 0.00050793 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00050788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.07222 0.00000 -0.06300 -0.06303 2.59458 R2 4.88746 0.05474 0.00000 0.15848 0.15877 5.04622 R3 2.06251 -0.01301 0.00000 -0.01186 -0.01186 2.05065 R4 2.06207 -0.01425 0.00000 -0.01310 -0.01310 2.04897 R5 2.69714 -0.04593 0.00000 -0.02794 -0.02794 2.66921 R6 2.05814 -0.02481 0.00000 -0.02138 -0.02138 2.03676 R7 4.85377 0.03042 0.00000 0.14184 0.14155 4.99532 R8 2.06508 -0.01203 0.00000 -0.01146 -0.01146 2.05362 R9 2.06495 -0.01052 0.00000 -0.01005 -0.01005 2.05490 R10 2.68917 -0.04737 0.00000 -0.02778 -0.02774 2.66143 R11 2.06511 -0.01192 0.00000 -0.01136 -0.01136 2.05375 R12 2.06487 -0.01097 0.00000 -0.01046 -0.01046 2.05440 R13 2.64907 -0.06377 0.00000 -0.05591 -0.05594 2.59314 R14 2.05846 -0.02359 0.00000 -0.02050 -0.02050 2.03796 R15 2.06251 -0.01301 0.00000 -0.01186 -0.01186 2.05065 R16 2.06206 -0.01433 0.00000 -0.01320 -0.01320 2.04887 A1 1.39016 0.02243 0.00000 0.05777 0.05787 1.44803 A2 2.09602 -0.00315 0.00000 -0.00222 -0.00123 2.09479 A3 2.12212 -0.00179 0.00000 -0.00633 -0.00734 2.11477 A4 1.85482 -0.02761 0.00000 -0.05321 -0.05343 1.80138 A5 1.72287 0.00531 0.00000 0.01172 0.01200 1.73486 A6 2.02951 0.00458 0.00000 0.00342 0.00325 2.03276 A7 2.19737 0.02602 0.00000 0.02089 0.02077 2.21814 A8 2.04507 -0.01461 0.00000 -0.01411 -0.01451 2.03056 A9 2.04072 -0.01151 0.00000 -0.00705 -0.00745 2.03327 A10 1.45362 0.02515 0.00000 0.05796 0.05743 1.51105 A11 2.07488 -0.00503 0.00000 -0.00418 -0.00400 2.07089 A12 2.05740 -0.00653 0.00000 -0.01021 -0.00872 2.04868 A13 1.93586 0.00083 0.00000 -0.01267 -0.01282 1.92305 A14 2.01660 -0.03226 0.00000 -0.06863 -0.06884 1.94776 A15 1.89178 0.01445 0.00000 0.02938 0.02822 1.92000 A16 1.41746 0.02668 0.00000 0.06217 0.06177 1.47923 A17 1.98175 -0.00092 0.00000 -0.01684 -0.01711 1.96464 A18 1.98924 -0.03185 0.00000 -0.06773 -0.06807 1.92117 A19 2.07135 -0.00537 0.00000 -0.00372 -0.00338 2.06798 A20 2.07296 -0.00748 0.00000 -0.01225 -0.01071 2.06225 A21 1.89196 0.01545 0.00000 0.03024 0.02893 1.92088 A22 2.19052 0.02483 0.00000 0.01973 0.01940 2.20992 A23 2.04071 -0.01376 0.00000 -0.01039 -0.01073 2.02997 A24 2.05179 -0.01134 0.00000 -0.01019 -0.01054 2.04125 A25 1.46412 0.01826 0.00000 0.05429 0.05431 1.51843 A26 1.82804 -0.02746 0.00000 -0.05498 -0.05510 1.77294 A27 1.69824 0.00775 0.00000 0.01373 0.01391 1.71215 A28 2.08619 -0.00115 0.00000 -0.00100 -0.00013 2.08606 A29 2.12156 -0.00217 0.00000 -0.00572 -0.00663 2.11492 A30 2.03295 0.00345 0.00000 0.00212 0.00203 2.03498 D1 1.85109 -0.03922 0.00000 -0.11114 -0.11109 1.74000 D2 -1.28343 -0.02331 0.00000 -0.06311 -0.06304 -1.34647 D3 0.05500 -0.01984 0.00000 -0.08163 -0.08171 -0.02671 D4 -3.07951 -0.00393 0.00000 -0.03360 -0.03366 -3.11318 D5 -2.79277 -0.01914 0.00000 -0.06150 -0.06164 -2.85441 D6 0.35590 -0.00323 0.00000 -0.01348 -0.01359 0.34230 D7 -0.00079 0.00004 0.00000 -0.00132 -0.00137 -0.00216 D8 -2.07725 -0.00255 0.00000 -0.01211 -0.01119 -2.08844 D9 2.11324 -0.00097 0.00000 -0.00313 -0.00225 2.11099 D10 2.06799 0.00334 0.00000 0.01245 0.01144 2.07944 D11 -0.00847 0.00076 0.00000 0.00165 0.00162 -0.00684 D12 -2.10116 0.00234 0.00000 0.01063 0.01055 -2.09061 D13 -2.10759 0.00095 0.00000 0.00252 0.00161 -2.10598 D14 2.09913 -0.00164 0.00000 -0.00827 -0.00821 2.09093 D15 0.00644 -0.00006 0.00000 0.00071 0.00072 0.00717 D16 -1.87622 0.03801 0.00000 0.11225 0.11246 -1.76376 D17 2.48329 0.02376 0.00000 0.09551 0.09582 2.57910 D18 0.13785 0.01383 0.00000 0.06363 0.06363 0.20148 D19 1.25832 0.02212 0.00000 0.06431 0.06432 1.32264 D20 -0.66536 0.00787 0.00000 0.04757 0.04768 -0.61769 D21 -3.01080 -0.00205 0.00000 0.01569 0.01549 -2.99531 D22 -0.01576 0.00017 0.00000 0.00028 0.00028 -0.01549 D23 -2.06723 -0.00487 0.00000 -0.02032 -0.02029 -2.08752 D24 2.03788 0.00134 0.00000 0.00906 0.00785 2.04573 D25 2.05075 0.00416 0.00000 0.01636 0.01642 2.06717 D26 -0.00071 -0.00089 0.00000 -0.00423 -0.00415 -0.00486 D27 -2.17879 0.00533 0.00000 0.02515 0.02399 -2.15480 D28 -2.07087 -0.00075 0.00000 -0.00792 -0.00677 -2.07765 D29 2.16085 -0.00580 0.00000 -0.02852 -0.02734 2.13351 D30 -0.01723 0.00042 0.00000 0.00086 0.00079 -0.01643 D31 1.82402 -0.03712 0.00000 -0.11149 -0.11177 1.71225 D32 -1.29736 -0.02055 0.00000 -0.06066 -0.06083 -1.35819 D33 -2.50266 -0.02439 0.00000 -0.09811 -0.09835 -2.60101 D34 0.65914 -0.00782 0.00000 -0.04728 -0.04741 0.61173 D35 -0.14113 -0.01442 0.00000 -0.06634 -0.06627 -0.20740 D36 3.02067 0.00215 0.00000 -0.01551 -0.01533 3.00534 D37 -1.84127 0.04125 0.00000 0.11671 0.11667 -1.72460 D38 -0.03489 0.01982 0.00000 0.08371 0.08383 0.04895 D39 2.78677 0.02093 0.00000 0.06729 0.06744 2.85421 D40 1.28000 0.02456 0.00000 0.06559 0.06544 1.34544 D41 3.08639 0.00313 0.00000 0.03259 0.03260 3.11899 D42 -0.37514 0.00424 0.00000 0.01617 0.01621 -0.35893 Item Value Threshold Converged? Maximum Force 0.072225 0.000450 NO RMS Force 0.021330 0.000300 NO Maximum Displacement 0.309175 0.001800 NO RMS Displacement 0.075254 0.001200 NO Predicted change in Energy=-6.989618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728749 2.643038 0.123007 2 6 0 -1.352124 1.420597 0.076743 3 6 0 -0.969517 0.297776 -0.690065 4 6 0 -2.886174 0.992412 -2.372780 5 6 0 -3.126618 2.040933 -1.463772 6 6 0 -2.677216 3.333333 -1.567473 7 1 0 -3.642561 0.220162 -2.485180 8 1 0 -2.460181 1.240925 -3.341621 9 1 0 -1.161653 -0.695028 -0.292061 10 1 0 0.008762 0.325703 -1.164029 11 1 0 0.173457 2.814655 -0.455039 12 1 0 -0.931118 3.346218 0.923146 13 1 0 -2.258263 1.323730 0.652242 14 1 0 -3.667170 1.781790 -0.567284 15 1 0 -2.110157 3.633692 -2.442572 16 1 0 -3.116711 4.129464 -0.977101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372990 0.000000 3 C 2.493855 1.412483 0.000000 4 C 3.688903 2.921782 2.643410 0.000000 5 C 2.937717 2.430398 2.879289 1.408369 0.000000 6 C 2.670347 2.849188 3.591752 2.484369 1.372229 7 H 4.600355 3.640136 3.220811 1.086796 2.150506 8 H 4.119154 3.597955 3.184706 1.087144 2.147199 9 H 3.391515 2.155960 1.086731 3.186035 3.566438 10 H 2.751441 2.142503 1.087407 3.207216 3.586429 11 H 1.085157 2.133914 2.774222 4.044705 3.536479 12 H 1.084268 2.145149 3.449191 4.497307 3.495908 13 H 2.088080 1.077808 2.124908 3.107217 2.397069 14 H 3.138880 2.429952 3.081347 2.119643 1.078444 15 H 3.077642 3.437929 3.937090 2.753803 2.127938 16 H 3.020275 3.400340 4.401665 3.441243 2.144506 6 7 8 9 10 6 C 0.000000 7 H 3.386134 0.000000 8 H 2.751886 1.781423 0.000000 9 H 4.489020 3.435440 3.838477 0.000000 10 H 4.052540 3.884423 3.416902 1.781037 0.000000 11 H 3.103687 5.041315 4.212485 3.758585 2.593197 12 H 3.041744 5.361048 4.995851 4.226292 3.789879 13 H 3.023435 3.602438 3.999821 2.483877 3.071530 14 H 2.094677 2.473380 3.073483 3.533835 3.998596 15 H 1.085159 3.741959 2.579950 4.925665 4.131257 16 H 1.084213 4.222967 3.790203 5.250453 4.926674 11 12 13 14 15 11 H 0.000000 12 H 1.844461 0.000000 13 H 3.059770 2.434166 0.000000 14 H 3.978671 3.486373 1.918875 0.000000 15 H 3.136240 3.577825 3.864678 3.061132 0.000000 16 H 3.581407 3.000205 3.356164 2.445920 1.845682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461707 1.127803 0.194358 2 6 0 -1.203985 -0.073062 -0.419324 3 6 0 -1.193353 -1.351536 0.181091 4 6 0 1.442098 -1.147258 0.198055 5 6 0 1.220342 0.098617 -0.420107 6 6 0 1.201318 1.325413 0.194402 7 1 0 1.924995 -1.932714 -0.377267 8 1 0 1.810340 -1.154154 1.220909 9 1 0 -1.499156 -2.208710 -0.412812 10 1 0 -1.594893 -1.434400 1.188241 11 1 0 -1.712466 1.155399 1.249784 12 1 0 -1.704928 2.012467 -0.383438 13 1 0 -0.934656 -0.029226 -1.462018 14 1 0 0.981376 0.074749 -1.471472 15 1 0 1.414601 1.395021 1.256115 16 1 0 1.286504 2.241706 -0.378895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636171 3.1469138 2.0853248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0039971251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.001643 -0.000107 0.027548 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723821. 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) = -231.526836210 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003438623 -0.020959238 -0.006149665 2 6 0.037717540 -0.007087166 0.023520298 3 6 0.001658372 0.016657867 0.006500258 4 6 0.002003898 0.016516249 0.006323891 5 6 -0.024682033 0.017999256 -0.030954721 6 6 -0.005109419 -0.017333125 -0.007163167 7 1 0.014556886 -0.004659526 0.015554150 8 1 0.007982435 -0.001474274 0.011302577 9 1 -0.015938818 0.008131627 -0.010728434 10 1 -0.011108516 0.005277389 -0.006544064 11 1 -0.007408107 -0.000039316 0.003572056 12 1 -0.006041863 -0.002323945 -0.012211671 13 1 0.010573799 -0.004383309 0.006912032 14 1 -0.008418187 0.003515335 -0.009984102 15 1 -0.002811603 -0.001119996 0.007804700 16 1 0.010464239 -0.008717827 0.002245861 ------------------------------------------------------------------- Cartesian Forces: Max 0.037717540 RMS 0.012585543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029624206 RMS 0.009507021 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.09474 0.00622 0.01792 0.01835 0.01894 Eigenvalues --- 0.02729 0.03179 0.04280 0.04964 0.05321 Eigenvalues --- 0.05456 0.05608 0.05983 0.06842 0.07264 Eigenvalues --- 0.07832 0.07901 0.07968 0.08214 0.08297 Eigenvalues --- 0.08413 0.10279 0.12166 0.14815 0.15956 Eigenvalues --- 0.16031 0.17614 0.27830 0.34390 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34442 0.34442 Eigenvalues --- 0.34442 0.34598 0.35812 0.37531 0.38672 Eigenvalues --- 0.40893 0.465671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D42 D17 1 0.67774 -0.51189 -0.15252 -0.15055 0.15001 D34 D20 D39 D6 A25 1 -0.14700 0.14605 -0.14559 0.14407 0.14105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04397 0.04397 -0.00786 -0.09474 2 R2 -0.51189 -0.51189 -0.00025 0.00622 3 R3 0.00149 0.00149 -0.00112 0.01792 4 R4 0.00236 0.00236 -0.00195 0.01835 5 R5 -0.05229 -0.05229 -0.00586 0.01894 6 R6 -0.00233 -0.00233 -0.01637 0.02729 7 R7 0.67774 0.67774 0.00061 0.03179 8 R8 -0.00493 -0.00493 0.00022 0.04280 9 R9 -0.00379 -0.00379 0.01128 0.04964 10 R10 -0.05335 -0.05335 0.00048 0.05321 11 R11 -0.00492 -0.00492 -0.00193 0.05456 12 R12 -0.00383 -0.00383 -0.00116 0.05608 13 R13 0.04362 0.04362 0.00290 0.05983 14 R14 -0.00222 -0.00222 0.00137 0.06842 15 R15 0.00149 0.00149 0.00051 0.07264 16 R16 0.00235 0.00235 -0.00844 0.07832 17 A1 0.10979 0.10979 0.00033 0.07901 18 A2 -0.00895 -0.00895 -0.00224 0.07968 19 A3 -0.01564 -0.01564 0.00170 0.08214 20 A4 -0.01625 -0.01625 0.00836 0.08297 21 A5 0.03173 0.03173 -0.00495 0.08413 22 A6 -0.01397 -0.01397 -0.00005 0.10279 23 A7 0.00313 0.00313 -0.00094 0.12166 24 A8 -0.01058 -0.01058 -0.01383 0.14815 25 A9 0.00729 0.00729 0.00119 0.15956 26 A10 -0.10061 -0.10061 0.00211 0.16031 27 A11 0.03652 0.03652 0.00225 0.17614 28 A12 0.02871 0.02871 0.00462 0.27830 29 A13 -0.02517 -0.02517 -0.01083 0.34390 30 A14 -0.00589 -0.00589 0.00008 0.34435 31 A15 0.02873 0.02873 -0.00010 0.34437 32 A16 -0.10923 -0.10923 0.00001 0.34437 33 A17 -0.01085 -0.01085 -0.00023 0.34440 34 A18 -0.01328 -0.01328 -0.00105 0.34442 35 A19 0.03518 0.03518 -0.00003 0.34442 36 A20 0.02949 0.02949 0.00003 0.34442 37 A21 0.02804 0.02804 0.00000 0.34598 38 A22 0.00199 0.00199 -0.00255 0.35812 39 A23 0.00710 0.00710 -0.00384 0.37531 40 A24 -0.00939 -0.00939 0.00234 0.38672 41 A25 0.14105 0.14105 -0.00034 0.40893 42 A26 -0.02658 -0.02658 -0.03128 0.46567 43 A27 0.02164 0.02164 0.000001000.00000 44 A28 -0.01182 -0.01182 0.000001000.00000 45 A29 -0.01929 -0.01929 0.000001000.00000 46 A30 -0.01408 -0.01408 0.000001000.00000 47 D1 0.03740 0.03740 0.000001000.00000 48 D2 0.04086 0.04086 0.000001000.00000 49 D3 -0.00593 -0.00593 0.000001000.00000 50 D4 -0.00246 -0.00246 0.000001000.00000 51 D5 0.14060 0.14060 0.000001000.00000 52 D6 0.14407 0.14407 0.000001000.00000 53 D7 -0.00064 -0.00064 0.000001000.00000 54 D8 -0.01610 -0.01610 0.000001000.00000 55 D9 -0.00062 -0.00062 0.000001000.00000 56 D10 0.01228 0.01228 0.000001000.00000 57 D11 -0.00318 -0.00318 0.000001000.00000 58 D12 0.01230 0.01230 0.000001000.00000 59 D13 0.00357 0.00357 0.000001000.00000 60 D14 -0.01189 -0.01189 0.000001000.00000 61 D15 0.00358 0.00358 0.000001000.00000 62 D16 0.06986 0.06986 0.000001000.00000 63 D17 0.15001 0.15001 0.000001000.00000 64 D18 0.01356 0.01356 0.000001000.00000 65 D19 0.06589 0.06589 0.000001000.00000 66 D20 0.14605 0.14605 0.000001000.00000 67 D21 0.00960 0.00960 0.000001000.00000 68 D22 -0.00653 -0.00653 0.000001000.00000 69 D23 0.00272 0.00272 0.000001000.00000 70 D24 -0.01612 -0.01612 0.000001000.00000 71 D25 -0.00980 -0.00980 0.000001000.00000 72 D26 -0.00055 -0.00055 0.000001000.00000 73 D27 -0.01939 -0.01939 0.000001000.00000 74 D28 0.00512 0.00512 0.000001000.00000 75 D29 0.01437 0.01437 0.000001000.00000 76 D30 -0.00447 -0.00447 0.000001000.00000 77 D31 -0.08454 -0.08454 0.000001000.00000 78 D32 -0.07903 -0.07903 0.000001000.00000 79 D33 -0.15252 -0.15252 0.000001000.00000 80 D34 -0.14700 -0.14700 0.000001000.00000 81 D35 -0.01373 -0.01373 0.000001000.00000 82 D36 -0.00821 -0.00821 0.000001000.00000 83 D37 -0.03572 -0.03572 0.000001000.00000 84 D38 0.01297 0.01297 0.000001000.00000 85 D39 -0.14559 -0.14559 0.000001000.00000 86 D40 -0.04068 -0.04068 0.000001000.00000 87 D41 0.00801 0.00801 0.000001000.00000 88 D42 -0.15055 -0.15055 0.000001000.00000 RFO step: Lambda0=6.479942695D-04 Lambda=-1.52005161D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06322945 RMS(Int)= 0.00300451 Iteration 2 RMS(Cart)= 0.00306124 RMS(Int)= 0.00136766 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00136763 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59458 -0.02962 0.00000 -0.02932 -0.02938 2.56519 R2 5.04622 0.01552 0.00000 -0.11582 -0.11534 4.93088 R3 2.05065 -0.00807 0.00000 -0.01105 -0.01105 2.03959 R4 2.04897 -0.00939 0.00000 -0.01351 -0.01351 2.03546 R5 2.66921 -0.02539 0.00000 -0.01938 -0.01925 2.64996 R6 2.03676 -0.00480 0.00000 0.00477 0.00477 2.04153 R7 4.99532 -0.00683 0.00000 -0.08247 -0.08295 4.91237 R8 2.05362 -0.00854 0.00000 -0.01377 -0.01377 2.03985 R9 2.05490 -0.00701 0.00000 -0.01097 -0.01097 2.04393 R10 2.66143 -0.02348 0.00000 -0.01365 -0.01375 2.64768 R11 2.05375 -0.00843 0.00000 -0.01359 -0.01359 2.04016 R12 2.05440 -0.00728 0.00000 -0.01136 -0.01136 2.04304 R13 2.59314 -0.02701 0.00000 -0.02894 -0.02891 2.56422 R14 2.03796 -0.00492 0.00000 0.00349 0.00349 2.04146 R15 2.05065 -0.00807 0.00000 -0.01107 -0.01107 2.03958 R16 2.04887 -0.00942 0.00000 -0.01356 -0.01356 2.03531 A1 1.44803 0.00850 0.00000 0.05321 0.05555 1.50357 A2 2.09479 -0.00024 0.00000 0.00876 0.00909 2.10388 A3 2.11477 -0.00070 0.00000 -0.00308 -0.00308 2.11169 A4 1.80138 -0.01188 0.00000 -0.03582 -0.03666 1.76472 A5 1.73486 -0.00033 0.00000 -0.02030 -0.02172 1.71314 A6 2.03276 0.00198 0.00000 -0.00457 -0.00510 2.02766 A7 2.21814 0.00022 0.00000 -0.03783 -0.03837 2.17977 A8 2.03056 0.00055 0.00000 0.02150 0.02089 2.05145 A9 2.03327 -0.00116 0.00000 0.01350 0.01296 2.04622 A10 1.51105 0.00921 0.00000 0.03510 0.03744 1.54849 A11 2.07089 -0.00102 0.00000 0.01638 0.01582 2.08671 A12 2.04868 -0.00032 0.00000 0.02182 0.02156 2.07024 A13 1.92305 -0.00477 0.00000 -0.08668 -0.08836 1.83468 A14 1.94776 -0.01635 0.00000 -0.06862 -0.07015 1.87761 A15 1.92000 0.00913 0.00000 0.04742 0.04150 1.96150 A16 1.47923 0.01196 0.00000 0.04738 0.04953 1.52876 A17 1.96464 -0.00710 0.00000 -0.09549 -0.09751 1.86714 A18 1.92117 -0.01600 0.00000 -0.06728 -0.06896 1.85221 A19 2.06798 -0.00083 0.00000 0.02141 0.02190 2.08988 A20 2.06225 -0.00210 0.00000 0.01341 0.01336 2.07561 A21 1.92088 0.00993 0.00000 0.04634 0.03977 1.96065 A22 2.20992 0.00004 0.00000 -0.03618 -0.03706 2.17286 A23 2.02997 -0.00101 0.00000 0.01735 0.01692 2.04690 A24 2.04125 0.00046 0.00000 0.01512 0.01470 2.05594 A25 1.51843 0.00409 0.00000 0.04349 0.04594 1.56437 A26 1.77294 -0.01135 0.00000 -0.03783 -0.03879 1.73415 A27 1.71215 0.00200 0.00000 -0.01728 -0.01858 1.69358 A28 2.08606 0.00130 0.00000 0.01171 0.01200 2.09806 A29 2.11492 -0.00077 0.00000 -0.00200 -0.00210 2.11283 A30 2.03498 0.00111 0.00000 -0.00588 -0.00638 2.02860 D1 1.74000 -0.01761 0.00000 -0.09465 -0.09368 1.64633 D2 -1.34647 -0.00869 0.00000 -0.03103 -0.03039 -1.37685 D3 -0.02671 -0.00869 0.00000 -0.08322 -0.08337 -0.11008 D4 -3.11318 0.00023 0.00000 -0.01961 -0.02008 -3.13326 D5 -2.85441 -0.01291 0.00000 -0.08660 -0.08589 -2.94030 D6 0.34230 -0.00399 0.00000 -0.02299 -0.02260 0.31970 D7 -0.00216 0.00031 0.00000 -0.00086 -0.00082 -0.00298 D8 -2.08844 -0.00122 0.00000 -0.01967 -0.01926 -2.10770 D9 2.11099 0.00014 0.00000 0.00254 0.00252 2.11350 D10 2.07944 0.00188 0.00000 0.01913 0.01874 2.09818 D11 -0.00684 0.00035 0.00000 0.00032 0.00031 -0.00654 D12 -2.09061 0.00171 0.00000 0.02253 0.02208 -2.06852 D13 -2.10598 0.00000 0.00000 -0.00502 -0.00496 -2.11093 D14 2.09093 -0.00154 0.00000 -0.02383 -0.02339 2.06754 D15 0.00717 -0.00018 0.00000 -0.00162 -0.00161 0.00555 D16 -1.76376 0.01673 0.00000 0.10208 0.10154 -1.66222 D17 2.57910 0.01718 0.00000 0.17951 0.17968 2.75878 D18 0.20148 0.00304 0.00000 0.04622 0.04547 0.24695 D19 1.32264 0.00784 0.00000 0.03860 0.03864 1.36128 D20 -0.61769 0.00829 0.00000 0.11603 0.11678 -0.50090 D21 -2.99531 -0.00585 0.00000 -0.01726 -0.01742 -3.01273 D22 -0.01549 0.00073 0.00000 0.00318 0.00326 -0.01223 D23 -2.08752 -0.00256 0.00000 -0.02847 -0.02641 -2.11393 D24 2.04573 0.00139 0.00000 0.02869 0.02692 2.07265 D25 2.06717 0.00255 0.00000 0.02244 0.02092 2.08809 D26 -0.00486 -0.00074 0.00000 -0.00921 -0.00875 -0.01361 D27 -2.15480 0.00321 0.00000 0.04795 0.04458 -2.11022 D28 -2.07765 -0.00041 0.00000 -0.02526 -0.02373 -2.10138 D29 2.13351 -0.00370 0.00000 -0.05691 -0.05340 2.08011 D30 -0.01643 0.00025 0.00000 0.00025 -0.00007 -0.01650 D31 1.71225 -0.01551 0.00000 -0.09912 -0.09859 1.61366 D32 -1.35819 -0.00647 0.00000 -0.03546 -0.03530 -1.39350 D33 -2.60101 -0.01716 0.00000 -0.17963 -0.17979 -2.78080 D34 0.61173 -0.00812 0.00000 -0.11596 -0.11651 0.49522 D35 -0.20740 -0.00350 0.00000 -0.04924 -0.04849 -0.25589 D36 3.00534 0.00554 0.00000 0.01443 0.01479 3.02013 D37 -1.72460 0.01892 0.00000 0.10045 0.09972 -1.62488 D38 0.04895 0.00826 0.00000 0.08232 0.08248 0.13143 D39 2.85421 0.01413 0.00000 0.09447 0.09374 2.94796 D40 1.34544 0.00977 0.00000 0.03649 0.03620 1.38164 D41 3.11899 -0.00089 0.00000 0.01836 0.01896 3.13795 D42 -0.35893 0.00499 0.00000 0.03050 0.03022 -0.32871 Item Value Threshold Converged? Maximum Force 0.029624 0.000450 NO RMS Force 0.009507 0.000300 NO Maximum Displacement 0.203054 0.001800 NO RMS Displacement 0.064167 0.001200 NO Predicted change in Energy=-2.334576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756103 2.631700 0.093839 2 6 0 -1.343313 1.408162 0.121885 3 6 0 -0.980994 0.325664 -0.692584 4 6 0 -2.865990 1.013341 -2.345268 5 6 0 -3.173435 2.060282 -1.466374 6 6 0 -2.660452 3.313408 -1.554564 7 1 0 -3.535109 0.170223 -2.428801 8 1 0 -2.375754 1.243132 -3.281060 9 1 0 -1.229027 -0.678792 -0.384774 10 1 0 -0.043041 0.372283 -1.229174 11 1 0 0.118100 2.806720 -0.514471 12 1 0 -0.952693 3.359002 0.863621 13 1 0 -2.220421 1.289141 0.741264 14 1 0 -3.763962 1.817844 -0.594863 15 1 0 -2.061860 3.596439 -2.406895 16 1 0 -3.061936 4.120850 -0.965618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357442 0.000000 3 C 2.446802 1.402297 0.000000 4 C 3.608318 2.925965 2.599514 0.000000 5 C 2.933305 2.509416 2.900767 1.401094 0.000000 6 C 2.609312 2.859248 3.534148 2.440855 1.356929 7 H 4.488369 3.583637 3.092267 1.079604 2.151603 8 H 3.992661 3.559944 3.080148 1.081131 2.144089 9 H 3.378177 2.150614 1.079444 3.063739 3.528895 10 H 2.713629 2.142221 1.081599 3.102525 3.564403 11 H 1.079307 2.120529 2.719443 3.933551 3.506778 12 H 1.077117 2.123331 3.409357 4.411327 3.470914 13 H 2.089462 1.080331 2.126120 3.165360 2.525185 14 H 3.191221 2.557559 3.159282 2.125441 1.080291 15 H 2.981509 3.420467 3.847740 2.706071 2.116592 16 H 2.942259 3.390428 4.336854 3.405649 2.123472 6 7 8 9 10 6 C 0.000000 7 H 3.377710 0.000000 8 H 2.710699 1.794877 0.000000 9 H 4.399437 3.196386 3.660225 0.000000 10 H 3.950562 3.697901 3.226479 1.795643 0.000000 11 H 3.009797 4.895070 4.039571 3.739033 2.542293 12 H 2.960766 5.260915 4.866250 4.235402 3.758690 13 H 3.092266 3.609666 4.025585 2.474587 3.076400 14 H 2.091763 2.475955 3.077836 3.564158 4.041937 15 H 1.079300 3.729597 2.529970 4.802102 3.982191 16 H 1.077037 4.239369 3.756778 5.170444 4.820264 11 12 13 14 15 11 H 0.000000 12 H 1.830505 0.000000 13 H 3.057547 2.430315 0.000000 14 H 4.006838 3.522156 2.108858 0.000000 15 H 2.992850 3.461633 3.906363 3.056798 0.000000 16 H 3.470317 2.894034 3.411769 2.436009 1.830967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404041 1.131021 0.201194 2 6 0 -1.243305 -0.053526 -0.441971 3 6 0 -1.202740 -1.307429 0.184540 4 6 0 1.391936 -1.149872 0.202081 5 6 0 1.262061 0.088974 -0.439369 6 6 0 1.200813 1.283488 0.201443 7 1 0 1.763222 -2.001450 -0.347925 8 1 0 1.687050 -1.171887 1.241921 9 1 0 -1.427031 -2.195560 -0.386526 10 1 0 -1.532301 -1.384115 1.211851 11 1 0 -1.613983 1.156417 1.259581 12 1 0 -1.610011 2.035693 -0.345913 13 1 0 -1.026912 -0.022132 -1.499942 14 1 0 1.079539 0.078512 -1.504078 15 1 0 1.373321 1.338445 1.265449 16 1 0 1.278758 2.210142 -0.341923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361915 3.1881425 2.1344532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5397128806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000686 0.000263 0.009123 Ang= -1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723959. 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) = -231.552523746 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002322925 -0.002347676 -0.002719814 2 6 0.025711360 -0.017088919 0.012138892 3 6 -0.008421341 0.011134555 0.001251339 4 6 0.004955888 0.007094982 0.012683822 5 6 -0.017671383 0.000127143 -0.025959977 6 6 0.000266821 -0.000257358 -0.000880642 7 1 0.009059166 -0.002721024 0.010862018 8 1 0.005647235 -0.000424984 0.007750436 9 1 -0.010736985 0.005165440 -0.006751828 10 1 -0.007690585 0.004307599 -0.004351872 11 1 -0.004355822 0.000007199 0.000918864 12 1 -0.005041382 0.000437046 -0.007001482 13 1 0.009250489 -0.002787501 0.003233643 14 1 -0.004581292 0.002466898 -0.008736185 15 1 -0.000594490 -0.000970775 0.004380451 16 1 0.006525246 -0.004142625 0.003182337 ------------------------------------------------------------------- Cartesian Forces: Max 0.025959977 RMS 0.008556077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017607413 RMS 0.006325379 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.09504 0.00603 0.01161 0.01793 0.01880 Eigenvalues --- 0.02086 0.03315 0.04435 0.05073 0.05587 Eigenvalues --- 0.05685 0.05853 0.06145 0.06970 0.07249 Eigenvalues --- 0.07605 0.07873 0.07951 0.08077 0.08155 Eigenvalues --- 0.08314 0.10031 0.12427 0.14675 0.15855 Eigenvalues --- 0.15941 0.17544 0.27727 0.34407 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34442 0.34442 Eigenvalues --- 0.34451 0.34598 0.35707 0.37627 0.38697 Eigenvalues --- 0.40761 0.466391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 D17 D34 1 0.66259 -0.51808 -0.16677 0.16421 -0.15748 D20 D42 D6 A25 D39 1 0.15646 -0.14970 0.14376 0.14171 -0.14154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04259 0.04259 -0.00648 -0.09504 2 R2 -0.51808 -0.51808 -0.00055 0.00603 3 R3 0.00092 0.00092 -0.01771 0.01161 4 R4 0.00162 0.00162 -0.00017 0.01793 5 R5 -0.05238 -0.05238 -0.00045 0.01880 6 R6 -0.00155 -0.00155 -0.00377 0.02086 7 R7 0.66259 0.66259 0.00002 0.03315 8 R8 -0.00566 -0.00566 0.00026 0.04435 9 R9 -0.00435 -0.00435 0.00781 0.05073 10 R10 -0.05334 -0.05334 -0.00210 0.05587 11 R11 -0.00564 -0.00564 0.00213 0.05685 12 R12 -0.00442 -0.00442 -0.00103 0.05853 13 R13 0.04192 0.04192 0.00132 0.06145 14 R14 -0.00156 -0.00156 -0.00069 0.06970 15 R15 0.00091 0.00091 0.00009 0.07249 16 R16 0.00161 0.00161 0.00539 0.07605 17 A1 0.11207 0.11207 -0.00058 0.07873 18 A2 -0.00730 -0.00730 -0.00170 0.07951 19 A3 -0.01698 -0.01698 -0.00026 0.08077 20 A4 -0.01539 -0.01539 0.00026 0.08155 21 A5 0.02908 0.02908 -0.00164 0.08314 22 A6 -0.01418 -0.01418 -0.00012 0.10031 23 A7 0.00013 0.00013 -0.00057 0.12427 24 A8 -0.00890 -0.00890 -0.00786 0.14675 25 A9 0.00807 0.00807 0.00127 0.15855 26 A10 -0.09731 -0.09731 0.00089 0.15941 27 A11 0.03094 0.03094 -0.00150 0.17544 28 A12 0.02508 0.02508 0.00561 0.27727 29 A13 -0.02995 -0.02995 -0.00426 0.34407 30 A14 -0.01132 -0.01132 0.00010 0.34437 31 A15 0.02714 0.02714 -0.00002 0.34437 32 A16 -0.10559 -0.10559 0.00057 0.34438 33 A17 -0.01538 -0.01538 0.00006 0.34440 34 A18 -0.01857 -0.01857 0.00005 0.34442 35 A19 0.02987 0.02987 0.00000 0.34442 36 A20 0.02535 0.02535 -0.00223 0.34451 37 A21 0.02662 0.02662 0.00006 0.34598 38 A22 -0.00189 -0.00189 -0.00604 0.35707 39 A23 0.00874 0.00874 -0.00748 0.37627 40 A24 -0.00782 -0.00782 0.00081 0.38697 41 A25 0.14171 0.14171 0.00089 0.40761 42 A26 -0.02596 -0.02596 -0.01474 0.46639 43 A27 0.01945 0.01945 0.000001000.00000 44 A28 -0.00923 -0.00923 0.000001000.00000 45 A29 -0.01968 -0.01968 0.000001000.00000 46 A30 -0.01464 -0.01464 0.000001000.00000 47 D1 0.03636 0.03636 0.000001000.00000 48 D2 0.04308 0.04308 0.000001000.00000 49 D3 -0.01132 -0.01132 0.000001000.00000 50 D4 -0.00460 -0.00460 0.000001000.00000 51 D5 0.13705 0.13705 0.000001000.00000 52 D6 0.14376 0.14376 0.000001000.00000 53 D7 -0.00099 -0.00099 0.000001000.00000 54 D8 -0.01585 -0.01585 0.000001000.00000 55 D9 0.00036 0.00036 0.000001000.00000 56 D10 0.01209 0.01209 0.000001000.00000 57 D11 -0.00278 -0.00278 0.000001000.00000 58 D12 0.01343 0.01343 0.000001000.00000 59 D13 0.00177 0.00177 0.000001000.00000 60 D14 -0.01310 -0.01310 0.000001000.00000 61 D15 0.00311 0.00311 0.000001000.00000 62 D16 0.07707 0.07707 0.000001000.00000 63 D17 0.16421 0.16421 0.000001000.00000 64 D18 0.01273 0.01273 0.000001000.00000 65 D19 0.06932 0.06932 0.000001000.00000 66 D20 0.15646 0.15646 0.000001000.00000 67 D21 0.00499 0.00499 0.000001000.00000 68 D22 -0.00575 -0.00575 0.000001000.00000 69 D23 -0.00045 -0.00045 0.000001000.00000 70 D24 -0.01389 -0.01389 0.000001000.00000 71 D25 -0.00660 -0.00660 0.000001000.00000 72 D26 -0.00129 -0.00129 0.000001000.00000 73 D27 -0.01474 -0.01474 0.000001000.00000 74 D28 0.00366 0.00366 0.000001000.00000 75 D29 0.00897 0.00897 0.000001000.00000 76 D30 -0.00448 -0.00448 0.000001000.00000 77 D31 -0.09116 -0.09116 0.000001000.00000 78 D32 -0.08187 -0.08187 0.000001000.00000 79 D33 -0.16677 -0.16677 0.000001000.00000 80 D34 -0.15748 -0.15748 0.000001000.00000 81 D35 -0.01334 -0.01334 0.000001000.00000 82 D36 -0.00405 -0.00405 0.000001000.00000 83 D37 -0.03428 -0.03428 0.000001000.00000 84 D38 0.01840 0.01840 0.000001000.00000 85 D39 -0.14154 -0.14154 0.000001000.00000 86 D40 -0.04244 -0.04244 0.000001000.00000 87 D41 0.01024 0.01024 0.000001000.00000 88 D42 -0.14970 -0.14970 0.000001000.00000 RFO step: Lambda0=4.398947582D-04 Lambda=-1.49747585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06598482 RMS(Int)= 0.00233655 Iteration 2 RMS(Cart)= 0.00277510 RMS(Int)= 0.00098506 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00098504 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56519 -0.00603 0.00000 0.00446 0.00447 2.56967 R2 4.93088 0.00765 0.00000 -0.14892 -0.14875 4.78213 R3 2.03959 -0.00404 0.00000 -0.00346 -0.00346 2.03613 R4 2.03546 -0.00379 0.00000 -0.00133 -0.00133 2.03412 R5 2.64996 -0.01761 0.00000 -0.00496 -0.00496 2.64500 R6 2.04153 -0.00535 0.00000 -0.00435 -0.00435 2.03717 R7 4.91237 -0.01205 0.00000 -0.16521 -0.16537 4.74700 R8 2.03985 -0.00426 0.00000 -0.00562 -0.00562 2.03424 R9 2.04393 -0.00432 0.00000 -0.00744 -0.00744 2.03649 R10 2.64768 -0.01702 0.00000 -0.00305 -0.00306 2.64462 R11 2.04016 -0.00433 0.00000 -0.00599 -0.00599 2.03416 R12 2.04304 -0.00424 0.00000 -0.00678 -0.00678 2.03626 R13 2.56422 -0.00420 0.00000 0.00323 0.00323 2.56745 R14 2.04146 -0.00510 0.00000 -0.00428 -0.00428 2.03717 R15 2.03958 -0.00404 0.00000 -0.00346 -0.00346 2.03612 R16 2.03531 -0.00380 0.00000 -0.00136 -0.00136 2.03394 A1 1.50357 0.00722 0.00000 0.05745 0.05835 1.56192 A2 2.10388 -0.00071 0.00000 -0.00019 0.00056 2.10444 A3 2.11169 0.00015 0.00000 0.00473 0.00450 2.11620 A4 1.76472 -0.00991 0.00000 -0.04808 -0.04855 1.71618 A5 1.71314 -0.00051 0.00000 -0.01095 -0.01173 1.70141 A6 2.02766 0.00144 0.00000 -0.00420 -0.00482 2.02284 A7 2.17977 0.00303 0.00000 -0.01401 -0.01455 2.16523 A8 2.05145 -0.00107 0.00000 0.00610 0.00544 2.05689 A9 2.04622 -0.00262 0.00000 0.00148 0.00084 2.04706 A10 1.54849 0.00743 0.00000 0.04645 0.04748 1.59597 A11 2.08671 -0.00060 0.00000 0.01045 0.01079 2.09749 A12 2.07024 -0.00030 0.00000 0.00763 0.00799 2.07823 A13 1.83468 -0.00313 0.00000 -0.06789 -0.06897 1.76571 A14 1.87761 -0.01287 0.00000 -0.06890 -0.06969 1.80791 A15 1.96150 0.00562 0.00000 0.03435 0.03004 1.99154 A16 1.52876 0.01004 0.00000 0.05939 0.06049 1.58926 A17 1.86714 -0.00533 0.00000 -0.07671 -0.07797 1.78917 A18 1.85221 -0.01256 0.00000 -0.06619 -0.06717 1.78504 A19 2.08988 -0.00062 0.00000 0.01051 0.01145 2.10133 A20 2.07561 -0.00155 0.00000 0.00210 0.00282 2.07843 A21 1.96065 0.00626 0.00000 0.03452 0.02995 1.99061 A22 2.17286 0.00258 0.00000 -0.01497 -0.01556 2.15730 A23 2.04690 -0.00272 0.00000 0.00323 0.00266 2.04956 A24 2.05594 -0.00061 0.00000 0.00462 0.00405 2.05999 A25 1.56437 0.00341 0.00000 0.04577 0.04660 1.61098 A26 1.73415 -0.00930 0.00000 -0.04886 -0.04924 1.68491 A27 1.69358 0.00166 0.00000 -0.00484 -0.00555 1.68803 A28 2.09806 0.00058 0.00000 0.00277 0.00334 2.10140 A29 2.11283 -0.00008 0.00000 0.00519 0.00493 2.11776 A30 2.02860 0.00078 0.00000 -0.00576 -0.00620 2.02239 D1 1.64633 -0.01361 0.00000 -0.09864 -0.09849 1.54783 D2 -1.37685 -0.00657 0.00000 -0.03267 -0.03262 -1.40948 D3 -0.11008 -0.00631 0.00000 -0.07653 -0.07665 -0.18672 D4 -3.13326 0.00073 0.00000 -0.01056 -0.01078 3.13915 D5 -2.94030 -0.00989 0.00000 -0.07708 -0.07675 -3.01706 D6 0.31970 -0.00285 0.00000 -0.01110 -0.01088 0.30882 D7 -0.00298 0.00038 0.00000 -0.00089 -0.00089 -0.00387 D8 -2.10770 -0.00001 0.00000 -0.00790 -0.00726 -2.11496 D9 2.11350 0.00089 0.00000 0.01045 0.01067 2.12417 D10 2.09818 0.00065 0.00000 0.00795 0.00721 2.10539 D11 -0.00654 0.00026 0.00000 0.00094 0.00084 -0.00570 D12 -2.06852 0.00115 0.00000 0.01929 0.01877 -2.04976 D13 -2.11093 -0.00068 0.00000 -0.01287 -0.01301 -2.12394 D14 2.06754 -0.00107 0.00000 -0.01988 -0.01938 2.04816 D15 0.00555 -0.00018 0.00000 -0.00152 -0.00146 0.00410 D16 -1.66222 0.01306 0.00000 0.10480 0.10448 -1.55773 D17 2.75878 0.01244 0.00000 0.15476 0.15479 2.91357 D18 0.24695 0.00243 0.00000 0.05325 0.05287 0.29983 D19 1.36128 0.00614 0.00000 0.03930 0.03925 1.40053 D20 -0.50090 0.00552 0.00000 0.08925 0.08955 -0.41135 D21 -3.01273 -0.00449 0.00000 -0.01225 -0.01236 -3.02509 D22 -0.01223 0.00047 0.00000 0.00180 0.00176 -0.01047 D23 -2.11393 -0.00148 0.00000 -0.01882 -0.01711 -2.13104 D24 2.07265 0.00051 0.00000 0.01470 0.01311 2.08576 D25 2.08809 0.00166 0.00000 0.01767 0.01619 2.10427 D26 -0.01361 -0.00030 0.00000 -0.00295 -0.00268 -0.01629 D27 -2.11022 0.00169 0.00000 0.03057 0.02754 -2.08268 D28 -2.10138 0.00018 0.00000 -0.01196 -0.01063 -2.11200 D29 2.08011 -0.00178 0.00000 -0.03259 -0.02949 2.05062 D30 -0.01650 0.00021 0.00000 0.00094 0.00073 -0.01577 D31 1.61366 -0.01159 0.00000 -0.09691 -0.09671 1.51696 D32 -1.39350 -0.00480 0.00000 -0.03373 -0.03373 -1.42723 D33 -2.78080 -0.01196 0.00000 -0.14953 -0.14949 -2.93029 D34 0.49522 -0.00517 0.00000 -0.08635 -0.08651 0.40871 D35 -0.25589 -0.00263 0.00000 -0.05466 -0.05435 -0.31024 D36 3.02013 0.00416 0.00000 0.00852 0.00863 3.02876 D37 -1.62488 0.01462 0.00000 0.10469 0.10451 -1.52037 D38 0.13143 0.00588 0.00000 0.07527 0.07535 0.20678 D39 2.94796 0.01062 0.00000 0.08215 0.08182 3.02977 D40 1.38164 0.00766 0.00000 0.04110 0.04108 1.42271 D41 3.13795 -0.00108 0.00000 0.01168 0.01192 -3.13332 D42 -0.32871 0.00366 0.00000 0.01856 0.01838 -0.31033 Item Value Threshold Converged? Maximum Force 0.017607 0.000450 NO RMS Force 0.006325 0.000300 NO Maximum Displacement 0.186153 0.001800 NO RMS Displacement 0.066357 0.001200 NO Predicted change in Energy=-1.846551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789877 2.638049 0.065500 2 6 0 -1.330466 1.393247 0.150993 3 6 0 -1.011538 0.339127 -0.712838 4 6 0 -2.832203 1.011273 -2.307690 5 6 0 -3.204802 2.073001 -1.475565 6 6 0 -2.636998 3.306097 -1.530045 7 1 0 -3.436601 0.122063 -2.359783 8 1 0 -2.280924 1.221057 -3.209454 9 1 0 -1.307378 -0.667206 -0.470838 10 1 0 -0.116200 0.403348 -1.309162 11 1 0 0.050965 2.827197 -0.581153 12 1 0 -0.979932 3.382361 0.819517 13 1 0 -2.169296 1.252866 0.813412 14 1 0 -3.845353 1.846779 -0.638512 15 1 0 -1.996397 3.575510 -2.353443 16 1 0 -3.018991 4.124628 -0.944774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359808 0.000000 3 C 2.437209 1.399674 0.000000 4 C 3.528389 2.906242 2.512002 0.000000 5 C 2.919936 2.573110 2.898013 1.399475 0.000000 6 C 2.530594 2.862151 3.480353 2.430855 1.358637 7 H 4.383758 3.515068 2.939468 1.076432 2.154468 8 H 3.867352 3.496515 2.936363 1.077542 2.141432 9 H 3.388241 2.152364 1.076472 2.918289 3.481154 10 H 2.708768 2.141586 1.077662 2.956908 3.514953 11 H 1.077474 2.121462 2.708643 3.819839 3.459596 12 H 1.076412 2.127528 3.407401 4.339630 3.454254 13 H 2.093060 1.078026 2.122442 3.199858 2.642785 14 H 3.233833 2.674633 3.210770 2.123840 1.078026 15 H 2.861086 3.387910 3.759748 2.697402 2.118595 16 H 2.863480 3.392972 4.291116 3.403735 2.127308 6 7 8 9 10 6 C 0.000000 7 H 3.386134 0.000000 8 H 2.700851 1.807020 0.000000 9 H 4.321683 2.953752 3.466027 0.000000 10 H 3.850865 3.493993 2.994292 1.807700 0.000000 11 H 2.890482 4.758613 3.863335 3.750749 2.536333 12 H 2.876129 5.174235 4.753569 4.262773 3.761891 13 H 3.150602 3.599158 4.024540 2.465537 3.072816 14 H 2.093935 2.470728 3.073875 3.576248 4.054608 15 H 1.077468 3.741727 2.521341 4.692504 3.832529 16 H 1.076315 4.265815 3.755562 5.110372 4.733592 11 12 13 14 15 11 H 0.000000 12 H 1.825604 0.000000 13 H 3.058249 2.439134 0.000000 14 H 4.018184 3.562933 2.295644 0.000000 15 H 2.809391 3.337392 3.931099 3.057472 0.000000 16 H 3.352637 2.796684 3.472782 2.442390 1.825261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341891 1.147861 0.202062 2 6 0 -1.275176 -0.042054 -0.452713 3 6 0 -1.184456 -1.284205 0.185973 4 6 0 1.324550 -1.162901 0.204071 5 6 0 1.295242 0.075462 -0.447181 6 6 0 1.186037 1.264003 0.201925 7 1 0 1.604953 -2.053493 -0.331582 8 1 0 1.547893 -1.195463 1.257709 9 1 0 -1.345310 -2.191695 -0.370247 10 1 0 -1.441946 -1.356314 1.229935 11 1 0 -1.499527 1.179087 1.267486 12 1 0 -1.524495 2.067095 -0.327397 13 1 0 -1.118430 -0.022006 -1.519094 14 1 0 1.175352 0.070453 -1.518507 15 1 0 1.306607 1.314268 1.271445 16 1 0 1.269071 2.199072 -0.324578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321916 3.2861157 2.1843754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7127605122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000477 0.000215 0.007573 Ang= 0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724071. 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) = -231.570805281 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004432708 -0.000238190 -0.001868101 2 6 0.022591816 -0.014684456 0.004296755 3 6 -0.014705836 0.012118885 -0.001410450 4 6 0.007630988 0.004725633 0.017560529 5 6 -0.009534099 -0.002827153 -0.023542375 6 6 0.001468475 0.001330183 0.002251490 7 1 0.005051396 -0.000541054 0.006816273 8 1 0.003826557 -0.000490713 0.004893416 9 1 -0.006110866 0.003955211 -0.003346459 10 1 -0.004918046 0.002823333 -0.003114528 11 1 -0.003162052 -0.000273092 0.000257057 12 1 -0.003925408 -0.000757716 -0.004882926 13 1 0.006239167 -0.001880880 0.002898789 14 1 -0.003705592 0.001776366 -0.005833515 15 1 -0.000269034 -0.001177271 0.002934475 16 1 0.003955243 -0.003859086 0.002089569 ------------------------------------------------------------------- Cartesian Forces: Max 0.023542375 RMS 0.007356589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016111402 RMS 0.005026202 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 --- -0.12879 0.00596 0.01059 0.01756 0.01902 Eigenvalues --- 0.02124 0.03465 0.04614 0.05460 0.05703 Eigenvalues --- 0.05721 0.06064 0.06368 0.07024 0.07406 Eigenvalues --- 0.07621 0.07757 0.07875 0.07962 0.08308 Eigenvalues --- 0.08633 0.09640 0.12926 0.14729 0.15713 Eigenvalues --- 0.15816 0.17775 0.27778 0.34421 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34442 0.34442 Eigenvalues --- 0.34453 0.34598 0.35906 0.38642 0.40142 Eigenvalues --- 0.40818 0.468041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R5 1 0.62881 -0.54008 -0.16508 0.16405 -0.16346 R1 D39 D42 D5 D6 1 0.15867 -0.14598 -0.13530 0.13305 0.13033 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04370 0.15867 -0.00719 -0.12879 2 R2 -0.52678 -0.54008 0.00019 0.00596 3 R3 0.00091 0.00003 -0.02860 0.01059 4 R4 0.00179 0.00194 -0.00021 0.01756 5 R5 -0.05170 -0.16346 0.00091 0.01902 6 R6 -0.00163 -0.00985 -0.00564 0.02124 7 R7 0.64974 0.62881 -0.00010 0.03465 8 R8 -0.00576 -0.00055 0.00054 0.04614 9 R9 -0.00461 0.00069 0.00935 0.05460 10 R10 -0.05314 -0.16508 -0.01106 0.05703 11 R11 -0.00576 -0.00040 -0.00261 0.05721 12 R12 -0.00462 0.00074 -0.00039 0.06064 13 R13 0.04255 0.16405 -0.00007 0.06368 14 R14 -0.00163 -0.00752 -0.00121 0.07024 15 R15 0.00091 0.00006 0.00030 0.07406 16 R16 0.00177 0.00222 0.00410 0.07621 17 A1 0.11385 0.10763 -0.00382 0.07757 18 A2 -0.00580 -0.02094 -0.00030 0.07875 19 A3 -0.01873 -0.01098 -0.00006 0.07962 20 A4 -0.01640 -0.01026 0.00038 0.08308 21 A5 0.02824 0.01573 0.00119 0.08633 22 A6 -0.01405 -0.00303 0.00024 0.09640 23 A7 -0.00010 0.03039 -0.00118 0.12926 24 A8 -0.00893 -0.01072 -0.01151 0.14729 25 A9 0.00748 -0.01891 0.00210 0.15713 26 A10 -0.09338 -0.10421 0.00173 0.15816 27 A11 0.02693 0.02455 -0.00191 0.17775 28 A12 0.02095 0.01954 0.00702 0.27778 29 A13 -0.03358 0.01456 -0.00544 0.34421 30 A14 -0.01519 -0.00484 0.00011 0.34437 31 A15 0.02456 0.00508 -0.00003 0.34437 32 A16 -0.10187 -0.11290 -0.00131 0.34439 33 A17 -0.01898 0.02834 -0.00021 0.34442 34 A18 -0.02209 -0.01107 0.00002 0.34442 35 A19 0.02601 0.01973 -0.00017 0.34442 36 A20 0.02145 0.02542 -0.00393 0.34453 37 A21 0.02448 0.00403 -0.00002 0.34598 38 A22 -0.00359 0.02364 -0.00481 0.35906 39 A23 0.00891 -0.02194 -0.00269 0.38642 40 A24 -0.00727 0.00052 -0.01699 0.40142 41 A25 0.14195 0.11927 0.00977 0.40818 42 A26 -0.02703 -0.01090 -0.02034 0.46804 43 A27 0.01921 0.01382 0.000001000.00000 44 A28 -0.00663 -0.02016 0.000001000.00000 45 A29 -0.02106 -0.01607 0.000001000.00000 46 A30 -0.01487 -0.00251 0.000001000.00000 47 D1 0.03322 0.04962 0.000001000.00000 48 D2 0.04261 0.04689 0.000001000.00000 49 D3 -0.01517 -0.00087 0.000001000.00000 50 D4 -0.00578 -0.00360 0.000001000.00000 51 D5 0.13450 0.13305 0.000001000.00000 52 D6 0.14388 0.13033 0.000001000.00000 53 D7 -0.00141 0.00214 0.000001000.00000 54 D8 -0.01397 0.00502 0.000001000.00000 55 D9 0.00280 0.00706 0.000001000.00000 56 D10 0.01025 -0.00208 0.000001000.00000 57 D11 -0.00230 0.00079 0.000001000.00000 58 D12 0.01447 0.00283 0.000001000.00000 59 D13 -0.00137 -0.00384 0.000001000.00000 60 D14 -0.01392 -0.00097 0.000001000.00000 61 D15 0.00285 0.00107 0.000001000.00000 62 D16 0.08172 0.06610 0.000001000.00000 63 D17 0.17293 0.10798 0.000001000.00000 64 D18 0.01327 0.00302 0.000001000.00000 65 D19 0.07080 0.06957 0.000001000.00000 66 D20 0.16200 0.11145 0.000001000.00000 67 D21 0.00234 0.00649 0.000001000.00000 68 D22 -0.00504 -0.00609 0.000001000.00000 69 D23 -0.00133 -0.00034 0.000001000.00000 70 D24 -0.01283 -0.01105 0.000001000.00000 71 D25 -0.00526 -0.00426 0.000001000.00000 72 D26 -0.00155 0.00148 0.000001000.00000 73 D27 -0.01305 -0.00922 0.000001000.00000 74 D28 0.00326 0.00510 0.000001000.00000 75 D29 0.00696 0.01085 0.000001000.00000 76 D30 -0.00454 0.00015 0.000001000.00000 77 D31 -0.09516 -0.06382 0.000001000.00000 78 D32 -0.08275 -0.07677 0.000001000.00000 79 D33 -0.17522 -0.09625 0.000001000.00000 80 D34 -0.16281 -0.10921 0.000001000.00000 81 D35 -0.01408 0.01026 0.000001000.00000 82 D36 -0.00167 -0.00269 0.000001000.00000 83 D37 -0.03047 -0.05756 0.000001000.00000 84 D38 0.02232 -0.00137 0.000001000.00000 85 D39 -0.13869 -0.14598 0.000001000.00000 86 D40 -0.04124 -0.04688 0.000001000.00000 87 D41 0.01155 0.00932 0.000001000.00000 88 D42 -0.14947 -0.13530 0.000001000.00000 RFO step: Lambda0=4.002050045D-04 Lambda=-2.78042544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.06196670 RMS(Int)= 0.00182349 Iteration 2 RMS(Cart)= 0.00243875 RMS(Int)= 0.00060920 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00060919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56967 -0.00440 0.00000 0.00648 0.00654 2.57621 R2 4.78213 0.00316 0.00000 -0.17488 -0.17500 4.60713 R3 2.03613 -0.00267 0.00000 -0.00352 -0.00352 2.03261 R4 2.03412 -0.00325 0.00000 -0.00454 -0.00454 2.02958 R5 2.64500 -0.01611 0.00000 -0.02680 -0.02679 2.61821 R6 2.03717 -0.00283 0.00000 -0.00257 -0.00257 2.03461 R7 4.74700 -0.01410 0.00000 -0.16159 -0.16146 4.58554 R8 2.03424 -0.00277 0.00000 -0.00513 -0.00513 2.02911 R9 2.03649 -0.00219 0.00000 -0.00422 -0.00422 2.03227 R10 2.64462 -0.01556 0.00000 -0.02486 -0.02485 2.61978 R11 2.03416 -0.00272 0.00000 -0.00508 -0.00508 2.02908 R12 2.03626 -0.00223 0.00000 -0.00404 -0.00404 2.03221 R13 2.56745 -0.00234 0.00000 0.00843 0.00835 2.57581 R14 2.03717 -0.00270 0.00000 -0.00249 -0.00249 2.03468 R15 2.03612 -0.00270 0.00000 -0.00363 -0.00363 2.03249 R16 2.03394 -0.00320 0.00000 -0.00435 -0.00435 2.02959 A1 1.56192 0.00554 0.00000 0.05978 0.05999 1.62191 A2 2.10444 -0.00043 0.00000 -0.00380 -0.00288 2.10156 A3 2.11620 -0.00021 0.00000 -0.00087 -0.00153 2.11467 A4 1.71618 -0.00820 0.00000 -0.05524 -0.05540 1.66077 A5 1.70141 0.00031 0.00000 0.00213 0.00193 1.70334 A6 2.02284 0.00126 0.00000 0.00195 0.00162 2.02446 A7 2.16523 0.00163 0.00000 -0.00994 -0.01041 2.15482 A8 2.05689 -0.00080 0.00000 0.00175 0.00135 2.05824 A9 2.04706 -0.00162 0.00000 -0.00034 -0.00080 2.04626 A10 1.59597 0.00630 0.00000 0.04456 0.04520 1.64117 A11 2.09749 -0.00094 0.00000 0.00127 0.00148 2.09897 A12 2.07823 0.00009 0.00000 0.00550 0.00600 2.08423 A13 1.76571 -0.00125 0.00000 -0.03527 -0.03593 1.72978 A14 1.80791 -0.01013 0.00000 -0.07087 -0.07117 1.73674 A15 1.99154 0.00318 0.00000 0.02285 0.02049 2.01202 A16 1.58926 0.00810 0.00000 0.05391 0.05460 1.64386 A17 1.78917 -0.00292 0.00000 -0.04352 -0.04417 1.74500 A18 1.78504 -0.00983 0.00000 -0.06828 -0.06876 1.71628 A19 2.10133 -0.00087 0.00000 0.00138 0.00175 2.10308 A20 2.07843 -0.00061 0.00000 0.00271 0.00359 2.08202 A21 1.99061 0.00352 0.00000 0.02312 0.02051 2.01111 A22 2.15730 0.00135 0.00000 -0.01108 -0.01135 2.14594 A23 2.04956 -0.00182 0.00000 -0.00013 -0.00056 2.04899 A24 2.05999 -0.00035 0.00000 0.00271 0.00228 2.06228 A25 1.61098 0.00232 0.00000 0.04623 0.04617 1.65715 A26 1.68491 -0.00741 0.00000 -0.05293 -0.05292 1.63199 A27 1.68803 0.00213 0.00000 0.01022 0.01010 1.69813 A28 2.10140 0.00036 0.00000 -0.00155 -0.00087 2.10053 A29 2.11776 -0.00034 0.00000 -0.00079 -0.00143 2.11633 A30 2.02239 0.00083 0.00000 0.00056 0.00049 2.02288 D1 1.54783 -0.01110 0.00000 -0.09407 -0.09415 1.45368 D2 -1.40948 -0.00576 0.00000 -0.03854 -0.03868 -1.44815 D3 -0.18672 -0.00482 0.00000 -0.06509 -0.06515 -0.25187 D4 3.13915 0.00053 0.00000 -0.00956 -0.00968 3.12947 D5 -3.01706 -0.00737 0.00000 -0.05505 -0.05499 -3.07205 D6 0.30882 -0.00202 0.00000 0.00049 0.00048 0.30930 D7 -0.00387 0.00023 0.00000 -0.00014 -0.00006 -0.00393 D8 -2.11496 0.00035 0.00000 0.00026 0.00103 -2.11393 D9 2.12417 0.00051 0.00000 0.00786 0.00856 2.13273 D10 2.10539 0.00007 0.00000 0.00163 0.00077 2.10616 D11 -0.00570 0.00019 0.00000 0.00202 0.00186 -0.00384 D12 -2.04976 0.00036 0.00000 0.00963 0.00939 -2.04036 D13 -2.12394 -0.00041 0.00000 -0.00829 -0.00884 -2.13278 D14 2.04816 -0.00028 0.00000 -0.00790 -0.00775 2.04041 D15 0.00410 -0.00012 0.00000 -0.00029 -0.00021 0.00388 D16 -1.55773 0.01024 0.00000 0.10144 0.10113 -1.45660 D17 2.91357 0.00805 0.00000 0.11551 0.11541 3.02898 D18 0.29983 0.00221 0.00000 0.04645 0.04629 0.34612 D19 1.40053 0.00500 0.00000 0.04641 0.04623 1.44676 D20 -0.41135 0.00281 0.00000 0.06047 0.06050 -0.35085 D21 -3.02509 -0.00303 0.00000 -0.00858 -0.00861 -3.03370 D22 -0.01047 0.00033 0.00000 0.00202 0.00192 -0.00855 D23 -2.13104 -0.00051 0.00000 -0.00719 -0.00639 -2.13742 D24 2.08576 0.00037 0.00000 0.00889 0.00762 2.09338 D25 2.10427 0.00073 0.00000 0.00903 0.00830 2.11257 D26 -0.01629 -0.00011 0.00000 -0.00018 -0.00001 -0.01630 D27 -2.08268 0.00077 0.00000 0.01590 0.01400 -2.06868 D28 -2.11200 0.00012 0.00000 -0.00474 -0.00375 -2.11575 D29 2.05062 -0.00072 0.00000 -0.01395 -0.01206 2.03856 D30 -0.01577 0.00016 0.00000 0.00213 0.00195 -0.01382 D31 1.51696 -0.00901 0.00000 -0.09143 -0.09127 1.42568 D32 -1.42723 -0.00401 0.00000 -0.04104 -0.04099 -1.46821 D33 -2.93029 -0.00763 0.00000 -0.10919 -0.10910 -3.03939 D34 0.40871 -0.00262 0.00000 -0.05880 -0.05882 0.34989 D35 -0.31024 -0.00224 0.00000 -0.04420 -0.04412 -0.35436 D36 3.02876 0.00276 0.00000 0.00619 0.00617 3.03493 D37 -1.52037 0.01163 0.00000 0.09492 0.09494 -1.42543 D38 0.20678 0.00442 0.00000 0.06069 0.06071 0.26749 D39 3.02977 0.00773 0.00000 0.05415 0.05414 3.08392 D40 1.42271 0.00645 0.00000 0.04394 0.04398 1.46669 D41 -3.13332 -0.00076 0.00000 0.00971 0.00975 -3.12357 D42 -0.31033 0.00255 0.00000 0.00317 0.00318 -0.30715 Item Value Threshold Converged? Maximum Force 0.016111 0.000450 NO RMS Force 0.005026 0.000300 NO Maximum Displacement 0.171291 0.001800 NO RMS Displacement 0.062107 0.001200 NO Predicted change in Energy=-1.345264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828679 2.643752 0.032841 2 6 0 -1.313395 1.376664 0.167157 3 6 0 -1.043302 0.356280 -0.730320 4 6 0 -2.801612 1.012188 -2.268609 5 6 0 -3.223356 2.079618 -1.491031 6 6 0 -2.606497 3.295047 -1.503048 7 1 0 -3.370742 0.102216 -2.299650 8 1 0 -2.190280 1.200188 -3.133142 9 1 0 -1.365031 -0.646762 -0.522114 10 1 0 -0.194230 0.439672 -1.385051 11 1 0 -0.027111 2.850098 -0.654069 12 1 0 -1.009125 3.390295 0.783577 13 1 0 -2.108444 1.213232 0.874547 14 1 0 -3.915088 1.868726 -0.693330 15 1 0 -1.921619 3.549145 -2.292466 16 1 0 -2.987480 4.119042 -0.929127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363269 0.000000 3 C 2.420951 1.385495 0.000000 4 C 3.442548 2.877601 2.426562 0.000000 5 C 2.893943 2.625201 2.881182 1.386327 0.000000 6 C 2.437986 2.853400 3.417168 2.415698 1.363058 7 H 4.285090 3.455724 2.818567 1.073742 2.141427 8 H 3.736480 3.419363 2.793080 1.075401 2.130064 9 H 3.379812 2.138227 1.073757 2.804662 3.438796 10 H 2.696462 2.130688 1.075430 2.811919 3.446195 11 H 1.075609 2.121308 2.693990 3.698987 3.392658 12 H 1.074008 2.127738 3.390914 4.264299 3.434318 13 H 2.095866 1.076668 2.108196 3.224955 2.754925 14 H 3.264033 2.784129 3.245923 2.110685 1.076706 15 H 2.724207 3.337567 3.661437 2.685350 2.120454 16 H 2.786088 3.394855 4.240015 3.388406 2.128525 6 7 8 9 10 6 C 0.000000 7 H 3.378286 0.000000 8 H 2.686797 1.814867 0.000000 9 H 4.247509 2.782710 3.302988 0.000000 10 H 3.739802 3.322739 2.760149 1.815427 0.000000 11 H 2.751723 4.630190 3.680667 3.746395 2.524365 12 H 2.790936 5.088712 4.640301 4.257855 3.751423 13 H 3.199214 3.592113 4.008546 2.441906 3.060783 14 H 2.098201 2.448905 3.061795 3.586054 4.045424 15 H 1.075549 3.739162 2.509285 4.587981 3.670980 16 H 1.074011 4.261468 3.743383 5.050830 4.641969 11 12 13 14 15 11 H 0.000000 12 H 1.822907 0.000000 13 H 3.057441 2.440570 0.000000 14 H 4.010112 3.597368 2.480297 0.000000 15 H 2.600417 3.212463 3.939716 3.058589 0.000000 16 H 3.232594 2.716306 3.531243 2.445399 1.821959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268377 1.167563 0.197688 2 6 0 -1.302488 -0.029936 -0.452955 3 6 0 -1.170474 -1.251386 0.187534 4 6 0 1.254812 -1.174363 0.203622 5 6 0 1.321537 0.048378 -0.446266 6 6 0 1.168539 1.239787 0.197986 7 1 0 1.473402 -2.084107 -0.323167 8 1 0 1.404978 -1.213484 1.267768 9 1 0 -1.307885 -2.166041 -0.357883 10 1 0 -1.353192 -1.315591 1.245382 11 1 0 -1.366419 1.208637 1.268032 12 1 0 -1.437639 2.089719 -0.326212 13 1 0 -1.212043 -0.023685 -1.525800 14 1 0 1.267392 0.041565 -1.521589 15 1 0 1.232728 1.289881 1.270448 16 1 0 1.277393 2.172851 -0.322632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4689822 3.4010896 2.2445694 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5485860701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.001868 -0.000072 0.009528 Ang= 1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724157. 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) = -231.584112087 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007385169 0.002866046 -0.003634769 2 6 0.016611300 -0.008714947 0.003984632 3 6 -0.013798902 0.006761263 -0.005366141 4 6 0.008641513 -0.000668390 0.013883555 5 6 -0.006257507 -0.000313097 -0.016672239 6 6 0.004684517 0.000840163 0.006223013 7 1 0.002519653 -0.000585899 0.003356914 8 1 0.002458000 -0.000943837 0.002651906 9 1 -0.003015520 0.001588854 -0.001865763 10 1 -0.003008797 0.001251033 -0.002352962 11 1 -0.001312727 -0.000318034 0.000464366 12 1 -0.002467566 -0.000236836 -0.002390179 13 1 0.004582753 -0.001016842 0.003165619 14 1 -0.003413037 0.002077028 -0.004000523 15 1 -0.000729701 -0.000581500 0.001046093 16 1 0.001891190 -0.002005003 0.001506479 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672239 RMS 0.005605153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011874717 RMS 0.003368454 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 --- -0.12775 0.00589 0.01038 0.01694 0.01918 Eigenvalues --- 0.02181 0.03606 0.04831 0.05512 0.05708 Eigenvalues --- 0.05770 0.06155 0.06414 0.06910 0.07406 Eigenvalues --- 0.07648 0.07793 0.07898 0.07955 0.08557 Eigenvalues --- 0.08825 0.09264 0.13530 0.14733 0.15547 Eigenvalues --- 0.15662 0.18068 0.27748 0.34429 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34442 0.34443 Eigenvalues --- 0.34454 0.34598 0.35910 0.38591 0.40164 Eigenvalues --- 0.40769 0.468941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R5 1 0.64735 -0.52664 -0.16382 0.16363 -0.16180 R1 D39 D5 D42 D6 1 0.15862 -0.14900 0.13664 -0.13509 0.12977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04497 0.15862 -0.00651 -0.12775 2 R2 -0.53443 -0.52664 0.00057 0.00589 3 R3 0.00102 0.00011 -0.02335 0.01038 4 R4 0.00185 0.00212 0.00005 0.01694 5 R5 -0.05204 -0.16180 0.00100 0.01918 6 R6 -0.00150 -0.00966 -0.00525 0.02181 7 R7 0.64092 0.64735 0.00001 0.03606 8 R8 -0.00568 -0.00020 0.00038 0.04831 9 R9 -0.00451 0.00095 -0.00139 0.05512 10 R10 -0.05394 -0.16382 0.00775 0.05708 11 R11 -0.00568 -0.00006 -0.00619 0.05770 12 R12 -0.00452 0.00097 -0.00062 0.06155 13 R13 0.04352 0.16363 -0.00052 0.06414 14 R14 -0.00150 -0.00737 -0.00012 0.06910 15 R15 0.00101 0.00013 0.00003 0.07406 16 R16 0.00185 0.00238 0.00014 0.07648 17 A1 0.11484 0.10020 0.00182 0.07793 18 A2 -0.00458 -0.02000 0.00027 0.07898 19 A3 -0.02228 -0.01245 -0.00021 0.07955 20 A4 -0.01662 -0.00602 -0.00014 0.08557 21 A5 0.02922 0.01751 0.00065 0.08825 22 A6 -0.01367 -0.00321 0.00018 0.09264 23 A7 0.00016 0.03050 -0.00139 0.13530 24 A8 -0.00914 -0.01044 0.00757 0.14733 25 A9 0.00675 -0.01810 0.00098 0.15547 26 A10 -0.09168 -0.10660 0.00217 0.15662 27 A11 0.02505 0.02260 -0.00094 0.18068 28 A12 0.01720 0.01547 0.00619 0.27748 29 A13 -0.03470 0.01855 -0.00186 0.34429 30 A14 -0.01722 0.00005 0.00008 0.34437 31 A15 0.02189 0.00215 0.00001 0.34437 32 A16 -0.10072 -0.11665 -0.00078 0.34439 33 A17 -0.01993 0.03323 -0.00003 0.34442 34 A18 -0.02370 -0.00631 0.00001 0.34442 35 A19 0.02397 0.01748 -0.00030 0.34443 36 A20 0.01803 0.02196 -0.00205 0.34454 37 A21 0.02222 0.00146 -0.00004 0.34598 38 A22 -0.00451 0.02349 -0.00368 0.35910 39 A23 0.00870 -0.02074 -0.00108 0.38591 40 A24 -0.00687 0.00085 -0.00735 0.40164 41 A25 0.14171 0.11203 0.00529 0.40769 42 A26 -0.02692 -0.00649 -0.00822 0.46894 43 A27 0.02085 0.01516 0.000001000.00000 44 A28 -0.00450 -0.01885 0.000001000.00000 45 A29 -0.02474 -0.01769 0.000001000.00000 46 A30 -0.01481 -0.00250 0.000001000.00000 47 D1 0.03192 0.05541 0.000001000.00000 48 D2 0.04208 0.04854 0.000001000.00000 49 D3 -0.01691 0.00501 0.000001000.00000 50 D4 -0.00675 -0.00186 0.000001000.00000 51 D5 0.13448 0.13664 0.000001000.00000 52 D6 0.14465 0.12977 0.000001000.00000 53 D7 -0.00174 0.00208 0.000001000.00000 54 D8 -0.01094 0.00823 0.000001000.00000 55 D9 0.00603 0.00989 0.000001000.00000 56 D10 0.00734 -0.00521 0.000001000.00000 57 D11 -0.00186 0.00094 0.000001000.00000 58 D12 0.01511 0.00260 0.000001000.00000 59 D13 -0.00494 -0.00670 0.000001000.00000 60 D14 -0.01415 -0.00055 0.000001000.00000 61 D15 0.00282 0.00111 0.000001000.00000 62 D16 0.08346 0.05809 0.000001000.00000 63 D17 0.17547 0.09717 0.000001000.00000 64 D18 0.01228 -0.00220 0.000001000.00000 65 D19 0.07134 0.06584 0.000001000.00000 66 D20 0.16335 0.10492 0.000001000.00000 67 D21 0.00016 0.00555 0.000001000.00000 68 D22 -0.00454 -0.00595 0.000001000.00000 69 D23 0.00007 -0.00101 0.000001000.00000 70 D24 -0.01156 -0.00936 0.000001000.00000 71 D25 -0.00626 -0.00400 0.000001000.00000 72 D26 -0.00165 0.00094 0.000001000.00000 73 D27 -0.01328 -0.00740 0.000001000.00000 74 D28 0.00257 0.00335 0.000001000.00000 75 D29 0.00718 0.00829 0.000001000.00000 76 D30 -0.00445 -0.00006 0.000001000.00000 77 D31 -0.09630 -0.05675 0.000001000.00000 78 D32 -0.08292 -0.07339 0.000001000.00000 79 D33 -0.17753 -0.08657 0.000001000.00000 80 D34 -0.16414 -0.10321 0.000001000.00000 81 D35 -0.01292 0.01504 0.000001000.00000 82 D36 0.00047 -0.00160 0.000001000.00000 83 D37 -0.02898 -0.06333 0.000001000.00000 84 D38 0.02392 -0.00664 0.000001000.00000 85 D39 -0.13884 -0.14900 0.000001000.00000 86 D40 -0.04038 -0.04941 0.000001000.00000 87 D41 0.01252 0.00728 0.000001000.00000 88 D42 -0.15024 -0.13509 0.000001000.00000 RFO step: Lambda0=3.309201149D-04 Lambda=-2.05638973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05898872 RMS(Int)= 0.00170251 Iteration 2 RMS(Cart)= 0.00236205 RMS(Int)= 0.00043957 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00043956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57621 -0.00065 0.00000 0.01485 0.01494 2.59114 R2 4.60713 -0.00088 0.00000 -0.19581 -0.19598 4.41114 R3 2.03261 -0.00134 0.00000 -0.00169 -0.00169 2.03091 R4 2.02958 -0.00142 0.00000 -0.00144 -0.00144 2.02814 R5 2.61821 -0.00586 0.00000 -0.01145 -0.01142 2.60679 R6 2.03461 -0.00115 0.00000 -0.00002 -0.00002 2.03459 R7 4.58554 -0.01187 0.00000 -0.15676 -0.15659 4.42895 R8 2.02911 -0.00094 0.00000 -0.00122 -0.00122 2.02789 R9 2.03227 -0.00085 0.00000 -0.00146 -0.00146 2.03081 R10 2.61978 -0.00589 0.00000 -0.01185 -0.01185 2.60793 R11 2.02908 -0.00094 0.00000 -0.00127 -0.00127 2.02780 R12 2.03221 -0.00090 0.00000 -0.00143 -0.00143 2.03078 R13 2.57581 0.00027 0.00000 0.01479 0.01466 2.59046 R14 2.03468 -0.00118 0.00000 -0.00034 -0.00034 2.03434 R15 2.03249 -0.00137 0.00000 -0.00185 -0.00185 2.03064 R16 2.02959 -0.00140 0.00000 -0.00133 -0.00133 2.02826 A1 1.62191 0.00417 0.00000 0.06033 0.06015 1.68206 A2 2.10156 -0.00027 0.00000 -0.00624 -0.00547 2.09609 A3 2.11467 -0.00027 0.00000 -0.00187 -0.00293 2.11174 A4 1.66077 -0.00601 0.00000 -0.05011 -0.05007 1.61071 A5 1.70334 0.00098 0.00000 0.01201 0.01197 1.71530 A6 2.02446 0.00073 0.00000 0.00035 0.00028 2.02474 A7 2.15482 0.00117 0.00000 -0.00679 -0.00724 2.14758 A8 2.05824 -0.00122 0.00000 -0.00473 -0.00485 2.05339 A9 2.04626 -0.00069 0.00000 0.00273 0.00246 2.04872 A10 1.64117 0.00478 0.00000 0.04362 0.04371 1.68488 A11 2.09897 -0.00058 0.00000 0.00308 0.00304 2.10202 A12 2.08423 0.00041 0.00000 0.00534 0.00593 2.09016 A13 1.72978 0.00007 0.00000 -0.01172 -0.01219 1.71759 A14 1.73674 -0.00771 0.00000 -0.07077 -0.07076 1.66598 A15 2.01202 0.00131 0.00000 0.00777 0.00651 2.01853 A16 1.64386 0.00587 0.00000 0.04901 0.04904 1.69289 A17 1.74500 -0.00111 0.00000 -0.01888 -0.01921 1.72579 A18 1.71628 -0.00733 0.00000 -0.06687 -0.06700 1.64928 A19 2.10308 -0.00046 0.00000 0.00292 0.00286 2.10593 A20 2.08202 -0.00002 0.00000 0.00397 0.00490 2.08691 A21 2.01111 0.00147 0.00000 0.00807 0.00664 2.01775 A22 2.14594 0.00121 0.00000 -0.00574 -0.00585 2.14009 A23 2.04899 -0.00081 0.00000 0.00278 0.00246 2.05146 A24 2.06228 -0.00111 0.00000 -0.00508 -0.00532 2.05696 A25 1.65715 0.00206 0.00000 0.04756 0.04702 1.70417 A26 1.63199 -0.00518 0.00000 -0.04400 -0.04377 1.58822 A27 1.69813 0.00205 0.00000 0.01879 0.01888 1.71700 A28 2.10053 -0.00001 0.00000 -0.00588 -0.00530 2.09523 A29 2.11633 -0.00027 0.00000 -0.00192 -0.00292 2.11341 A30 2.02288 0.00057 0.00000 -0.00002 0.00007 2.02295 D1 1.45368 -0.00868 0.00000 -0.09274 -0.09294 1.36074 D2 -1.44815 -0.00492 0.00000 -0.04968 -0.04998 -1.49814 D3 -0.25187 -0.00413 0.00000 -0.06960 -0.06957 -0.32145 D4 3.12947 -0.00037 0.00000 -0.02654 -0.02662 3.10286 D5 -3.07205 -0.00497 0.00000 -0.04116 -0.04120 -3.11325 D6 0.30930 -0.00121 0.00000 0.00190 0.00176 0.31106 D7 -0.00393 0.00005 0.00000 -0.00057 -0.00041 -0.00434 D8 -2.11393 0.00053 0.00000 0.00557 0.00637 -2.10756 D9 2.13273 0.00057 0.00000 0.01074 0.01176 2.14449 D10 2.10616 -0.00034 0.00000 -0.00438 -0.00515 2.10101 D11 -0.00384 0.00014 0.00000 0.00176 0.00162 -0.00222 D12 -2.04036 0.00018 0.00000 0.00694 0.00702 -2.03335 D13 -2.13278 -0.00060 0.00000 -0.01180 -0.01263 -2.14541 D14 2.04041 -0.00013 0.00000 -0.00566 -0.00586 2.03455 D15 0.00388 -0.00008 0.00000 -0.00049 -0.00046 0.00342 D16 -1.45660 0.00803 0.00000 0.10064 0.10046 -1.35614 D17 3.02898 0.00512 0.00000 0.08696 0.08689 3.11586 D18 0.34612 0.00197 0.00000 0.04520 0.04515 0.39127 D19 1.44676 0.00422 0.00000 0.05692 0.05669 1.50344 D20 -0.35085 0.00132 0.00000 0.04324 0.04311 -0.30774 D21 -3.03370 -0.00184 0.00000 0.00147 0.00137 -3.03233 D22 -0.00855 0.00029 0.00000 0.00252 0.00234 -0.00621 D23 -2.13742 -0.00050 0.00000 -0.00921 -0.00906 -2.14649 D24 2.09338 0.00026 0.00000 0.00559 0.00452 2.09790 D25 2.11257 0.00081 0.00000 0.01365 0.01343 2.12600 D26 -0.01630 0.00002 0.00000 0.00193 0.00203 -0.01428 D27 -2.06868 0.00078 0.00000 0.01673 0.01561 -2.05307 D28 -2.11575 0.00013 0.00000 -0.00046 0.00032 -2.11543 D29 2.03856 -0.00066 0.00000 -0.01218 -0.01108 2.02748 D30 -0.01382 0.00010 0.00000 0.00262 0.00251 -0.01132 D31 1.42568 -0.00698 0.00000 -0.08949 -0.08954 1.33615 D32 -1.46821 -0.00347 0.00000 -0.05115 -0.05107 -1.51928 D33 -3.03939 -0.00472 0.00000 -0.08048 -0.08050 -3.11989 D34 0.34989 -0.00121 0.00000 -0.04213 -0.04203 0.30786 D35 -0.35436 -0.00191 0.00000 -0.04137 -0.04143 -0.39579 D36 3.03493 0.00160 0.00000 -0.00303 -0.00297 3.03196 D37 -1.42543 0.00870 0.00000 0.08925 0.08940 -1.33603 D38 0.26749 0.00387 0.00000 0.06541 0.06535 0.33284 D39 3.08392 0.00501 0.00000 0.03700 0.03712 3.12104 D40 1.46669 0.00521 0.00000 0.05168 0.05186 1.51855 D41 -3.12357 0.00038 0.00000 0.02784 0.02781 -3.09576 D42 -0.30715 0.00152 0.00000 -0.00058 -0.00042 -0.30757 Item Value Threshold Converged? Maximum Force 0.011875 0.000450 NO RMS Force 0.003368 0.000300 NO Maximum Displacement 0.159967 0.001800 NO RMS Displacement 0.058985 0.001200 NO Predicted change in Energy=-9.633062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872144 2.656021 0.001283 2 6 0 -1.294854 1.363653 0.177969 3 6 0 -1.075481 0.366897 -0.750063 4 6 0 -2.773017 1.005954 -2.234278 5 6 0 -3.233180 2.085766 -1.508459 6 6 0 -2.571795 3.285843 -1.469551 7 1 0 -3.326517 0.086972 -2.258485 8 1 0 -2.105629 1.168123 -3.060808 9 1 0 -1.404240 -0.636434 -0.558201 10 1 0 -0.275570 0.466491 -1.460777 11 1 0 -0.106840 2.878952 -0.719562 12 1 0 -1.038069 3.399951 0.756859 13 1 0 -2.037132 1.179934 0.935902 14 1 0 -3.978918 1.897779 -0.755173 15 1 0 -1.850851 3.527749 -2.228775 16 1 0 -2.961753 4.115751 -0.911718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371173 0.000000 3 C 2.417841 1.379454 0.000000 4 C 3.366567 2.851641 2.343698 0.000000 5 C 2.859896 2.668820 2.861004 1.380057 0.000000 6 C 2.334275 2.835439 3.358105 2.413130 1.370814 7 H 4.210761 3.419632 2.724125 1.073068 2.136920 8 H 3.621012 3.344438 2.653810 1.074642 2.126787 9 H 3.381777 2.134072 1.073111 2.716657 3.414438 10 H 2.699549 2.128222 1.074658 2.669563 3.372207 11 H 1.074713 2.124399 2.692511 3.593186 3.320468 12 H 1.073246 2.132501 3.386980 4.205731 3.417202 13 H 2.099891 1.076658 2.104348 3.259117 2.868094 14 H 3.286214 2.891409 3.282313 2.106491 1.076525 15 H 2.586684 3.284031 3.574741 2.685120 2.123441 16 H 2.707553 3.397059 4.199769 3.384616 2.133216 6 7 8 9 10 6 C 0.000000 7 H 3.380059 0.000000 8 H 2.689637 1.817464 0.000000 9 H 4.192613 2.666351 3.164081 0.000000 10 H 3.636134 3.176263 2.530119 1.817962 0.000000 11 H 2.608457 4.530977 3.521864 3.750630 2.529394 12 H 2.705964 5.030420 4.549211 4.260971 3.755596 13 H 3.241438 3.614027 3.997314 2.435589 3.058786 14 H 2.101679 2.442252 3.059013 3.618011 4.032524 15 H 1.074569 3.743984 2.514960 4.508957 3.527411 16 H 1.073308 4.263554 3.747005 5.013390 4.564443 11 12 13 14 15 11 H 0.000000 12 H 1.821661 0.000000 13 H 3.058309 2.441037 0.000000 14 H 3.994617 3.631991 2.673120 0.000000 15 H 2.395879 3.096927 3.944884 3.058917 0.000000 16 H 3.117230 2.645199 3.589936 2.445104 1.820573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190453 1.190421 0.193334 2 6 0 -1.326847 -0.014189 -0.447311 3 6 0 -1.154633 -1.227146 0.186700 4 6 0 1.188760 -1.191403 0.199021 5 6 0 1.341720 0.021932 -0.440493 6 6 0 1.143618 1.221296 0.193076 7 1 0 1.371205 -2.111504 -0.322135 8 1 0 1.268143 -1.240354 1.269609 9 1 0 -1.294781 -2.145799 -0.349960 10 1 0 -1.261422 -1.290956 1.254134 11 1 0 -1.233854 1.238259 1.266105 12 1 0 -1.357304 2.114647 -0.326112 13 1 0 -1.313667 -0.011874 -1.523886 14 1 0 1.359270 0.018535 -1.516869 15 1 0 1.161782 1.272354 1.266279 16 1 0 1.287641 2.151231 -0.323131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810545 3.5273904 2.2977420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0764734721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000930 -0.000523 0.009301 Ang= 1.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724302. 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) = -231.593433504 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009926906 0.002004645 -0.005474942 2 6 0.013530960 -0.004876651 0.002934061 3 6 -0.011665339 0.005325928 -0.004545627 4 6 0.007090727 -0.001253985 0.011096223 5 6 -0.004185059 0.001195777 -0.012823093 6 6 0.006699304 -0.002131379 0.007998320 7 1 0.000825802 0.000005686 0.001371589 8 1 0.000886566 -0.000567211 0.001249440 9 1 -0.001016757 0.000731842 -0.000573592 10 1 -0.001567011 0.000548581 -0.000955007 11 1 0.000450088 -0.000539387 0.001495792 12 1 -0.001053836 -0.000387278 -0.000945889 13 1 0.003726963 -0.000821456 0.002337528 14 1 -0.002585352 0.001573836 -0.003193427 15 1 -0.001839675 0.000320922 -0.000582531 16 1 0.000629525 -0.001129870 0.000611158 ------------------------------------------------------------------- Cartesian Forces: Max 0.013530960 RMS 0.004712172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007295625 RMS 0.002317541 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 --- -0.12744 0.00587 0.01294 0.01615 0.01931 Eigenvalues --- 0.02187 0.03725 0.05025 0.05383 0.05774 Eigenvalues --- 0.06087 0.06189 0.06292 0.06751 0.07127 Eigenvalues --- 0.07845 0.07915 0.07968 0.08040 0.08858 Eigenvalues --- 0.08958 0.08986 0.14191 0.14820 0.15401 Eigenvalues --- 0.15542 0.18425 0.27655 0.34429 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34442 0.34443 Eigenvalues --- 0.34454 0.34598 0.35909 0.38525 0.40148 Eigenvalues --- 0.40736 0.469521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R5 1 0.65143 -0.52802 -0.16360 0.16291 -0.16149 R1 D39 D5 D42 D6 1 0.15790 -0.14696 0.13502 -0.13410 0.12881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04639 0.15790 -0.00318 -0.12744 2 R2 -0.54052 -0.52802 0.00031 0.00587 3 R3 0.00127 0.00007 -0.01740 0.01294 4 R4 0.00214 0.00209 0.00070 0.01615 5 R5 -0.05124 -0.16149 0.00090 0.01931 6 R6 -0.00121 -0.00968 -0.00313 0.02187 7 R7 0.63678 0.65143 0.00002 0.03725 8 R8 -0.00534 -0.00020 0.00023 0.05025 9 R9 -0.00422 0.00094 -0.00195 0.05383 10 R10 -0.05364 -0.16360 0.00052 0.05774 11 R11 -0.00534 -0.00006 0.00550 0.06087 12 R12 -0.00422 0.00097 -0.00109 0.06189 13 R13 0.04461 0.16291 0.00072 0.06292 14 R14 -0.00122 -0.00736 -0.00059 0.06751 15 R15 0.00126 0.00012 0.00016 0.07127 16 R16 0.00215 0.00235 0.00003 0.07845 17 A1 0.11437 0.09724 0.00016 0.07915 18 A2 -0.00428 -0.01993 -0.00005 0.07968 19 A3 -0.02705 -0.01488 -0.00013 0.08040 20 A4 -0.01549 -0.00509 0.00000 0.08858 21 A5 0.03120 0.01935 0.00033 0.08958 22 A6 -0.01377 -0.00401 0.00012 0.08986 23 A7 0.00066 0.02879 -0.00167 0.14191 24 A8 -0.00931 -0.00924 0.00518 0.14820 25 A9 0.00613 -0.01730 0.00078 0.15401 26 A10 -0.09132 -0.10509 0.00247 0.15542 27 A11 0.02526 0.02205 -0.00014 0.18425 28 A12 0.01385 0.01225 0.00300 0.27655 29 A13 -0.03412 0.01859 -0.00096 0.34429 30 A14 -0.01734 0.00071 0.00004 0.34437 31 A15 0.01912 0.00147 0.00002 0.34437 32 A16 -0.10111 -0.11585 -0.00046 0.34439 33 A17 -0.01909 0.03357 -0.00001 0.34442 34 A18 -0.02333 -0.00547 0.00002 0.34442 35 A19 0.02386 0.01666 -0.00021 0.34443 36 A20 0.01497 0.01909 -0.00109 0.34454 37 A21 0.01992 0.00106 0.00002 0.34598 38 A22 -0.00484 0.02154 -0.00190 0.35909 39 A23 0.00848 -0.01964 -0.00092 0.38525 40 A24 -0.00659 0.00211 -0.00379 0.40148 41 A25 0.14065 0.10887 0.00304 0.40736 42 A26 -0.02528 -0.00531 -0.00602 0.46952 43 A27 0.02320 0.01686 0.000001000.00000 44 A28 -0.00383 -0.01867 0.000001000.00000 45 A29 -0.02993 -0.02035 0.000001000.00000 46 A30 -0.01520 -0.00336 0.000001000.00000 47 D1 0.03158 0.05302 0.000001000.00000 48 D2 0.04108 0.04681 0.000001000.00000 49 D3 -0.01768 0.00457 0.000001000.00000 50 D4 -0.00818 -0.00163 0.000001000.00000 51 D5 0.13562 0.13502 0.000001000.00000 52 D6 0.14513 0.12881 0.000001000.00000 53 D7 -0.00191 0.00208 0.000001000.00000 54 D8 -0.00779 0.01109 0.000001000.00000 55 D9 0.00987 0.01386 0.000001000.00000 56 D10 0.00425 -0.00794 0.000001000.00000 57 D11 -0.00163 0.00107 0.000001000.00000 58 D12 0.01603 0.00384 0.000001000.00000 59 D13 -0.00892 -0.01066 0.000001000.00000 60 D14 -0.01480 -0.00166 0.000001000.00000 61 D15 0.00286 0.00111 0.000001000.00000 62 D16 0.08254 0.05699 0.000001000.00000 63 D17 0.17430 0.09563 0.000001000.00000 64 D18 0.01033 -0.00269 0.000001000.00000 65 D19 0.07073 0.06437 0.000001000.00000 66 D20 0.16250 0.10301 0.000001000.00000 67 D21 -0.00148 0.00469 0.000001000.00000 68 D22 -0.00414 -0.00573 0.000001000.00000 69 D23 0.00241 -0.00073 0.000001000.00000 70 D24 -0.00983 -0.00625 0.000001000.00000 71 D25 -0.00828 -0.00456 0.000001000.00000 72 D26 -0.00174 0.00043 0.000001000.00000 73 D27 -0.01398 -0.00509 0.000001000.00000 74 D28 0.00141 0.00050 0.000001000.00000 75 D29 0.00796 0.00549 0.000001000.00000 76 D30 -0.00428 -0.00003 0.000001000.00000 77 D31 -0.09488 -0.05575 0.000001000.00000 78 D32 -0.08202 -0.07191 0.000001000.00000 79 D33 -0.17621 -0.08562 0.000001000.00000 80 D34 -0.16335 -0.10178 0.000001000.00000 81 D35 -0.01068 0.01543 0.000001000.00000 82 D36 0.00217 -0.00073 0.000001000.00000 83 D37 -0.02870 -0.06102 0.000001000.00000 84 D38 0.02458 -0.00609 0.000001000.00000 85 D39 -0.14036 -0.14696 0.000001000.00000 86 D40 -0.03926 -0.04816 0.000001000.00000 87 D41 0.01401 0.00677 0.000001000.00000 88 D42 -0.15092 -0.13410 0.000001000.00000 RFO step: Lambda0=7.933447356D-05 Lambda=-1.29322142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.05511129 RMS(Int)= 0.00177663 Iteration 2 RMS(Cart)= 0.00248478 RMS(Int)= 0.00041220 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00041218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59114 -0.00141 0.00000 0.00867 0.00877 2.59991 R2 4.41114 -0.00232 0.00000 -0.19916 -0.19931 4.21183 R3 2.03091 -0.00079 0.00000 -0.00146 -0.00146 2.02945 R4 2.02814 -0.00077 0.00000 -0.00095 -0.00095 2.02719 R5 2.60679 -0.00381 0.00000 -0.00866 -0.00857 2.59822 R6 2.03459 -0.00078 0.00000 0.00048 0.00048 2.03507 R7 4.42895 -0.00730 0.00000 -0.16373 -0.16358 4.26537 R8 2.02789 -0.00048 0.00000 -0.00070 -0.00070 2.02718 R9 2.03081 -0.00048 0.00000 -0.00121 -0.00121 2.02960 R10 2.60793 -0.00373 0.00000 -0.00892 -0.00895 2.59897 R11 2.02780 -0.00046 0.00000 -0.00071 -0.00071 2.02709 R12 2.03078 -0.00050 0.00000 -0.00110 -0.00110 2.02968 R13 2.59046 -0.00045 0.00000 0.00976 0.00961 2.60007 R14 2.03434 -0.00072 0.00000 0.00045 0.00045 2.03478 R15 2.03064 -0.00075 0.00000 -0.00132 -0.00132 2.02933 R16 2.02826 -0.00078 0.00000 -0.00096 -0.00096 2.02730 A1 1.68206 0.00323 0.00000 0.06220 0.06215 1.74421 A2 2.09609 -0.00025 0.00000 -0.00861 -0.00847 2.08762 A3 2.11174 -0.00049 0.00000 -0.00607 -0.00772 2.10402 A4 1.61071 -0.00346 0.00000 -0.03248 -0.03224 1.57846 A5 1.71530 0.00120 0.00000 0.01995 0.01981 1.73511 A6 2.02474 0.00036 0.00000 -0.00309 -0.00320 2.02154 A7 2.14758 -0.00022 0.00000 -0.01568 -0.01618 2.13140 A8 2.05339 -0.00028 0.00000 -0.00050 -0.00067 2.05272 A9 2.04872 -0.00015 0.00000 0.00508 0.00477 2.05349 A10 1.68488 0.00354 0.00000 0.04928 0.04939 1.73427 A11 2.10202 -0.00056 0.00000 0.00023 -0.00028 2.10174 A12 2.09016 0.00021 0.00000 0.00096 0.00172 2.09188 A13 1.71759 0.00084 0.00000 0.00625 0.00572 1.72331 A14 1.66598 -0.00517 0.00000 -0.06511 -0.06499 1.60099 A15 2.01853 0.00059 0.00000 0.00153 0.00122 2.01976 A16 1.69289 0.00373 0.00000 0.04991 0.04983 1.74272 A17 1.72579 0.00029 0.00000 0.00002 -0.00027 1.72552 A18 1.64928 -0.00470 0.00000 -0.05904 -0.05900 1.59028 A19 2.10593 -0.00047 0.00000 0.00004 -0.00049 2.10544 A20 2.08691 0.00005 0.00000 0.00067 0.00162 2.08854 A21 2.01775 0.00061 0.00000 0.00171 0.00127 2.01902 A22 2.14009 -0.00007 0.00000 -0.01279 -0.01287 2.12722 A23 2.05146 -0.00024 0.00000 0.00486 0.00446 2.05591 A24 2.05696 -0.00029 0.00000 -0.00216 -0.00248 2.05448 A25 1.70417 0.00190 0.00000 0.04975 0.04933 1.75350 A26 1.58822 -0.00263 0.00000 -0.02301 -0.02269 1.56552 A27 1.71700 0.00162 0.00000 0.02343 0.02354 1.74054 A28 2.09523 -0.00025 0.00000 -0.00836 -0.00831 2.08692 A29 2.11341 -0.00040 0.00000 -0.00646 -0.00793 2.10548 A30 2.02295 0.00030 0.00000 -0.00316 -0.00330 2.01964 D1 1.36074 -0.00633 0.00000 -0.09905 -0.09909 1.26165 D2 -1.49814 -0.00364 0.00000 -0.05419 -0.05438 -1.55252 D3 -0.32145 -0.00416 0.00000 -0.09661 -0.09643 -0.41788 D4 3.10286 -0.00147 0.00000 -0.05174 -0.05172 3.05114 D5 -3.11325 -0.00294 0.00000 -0.03665 -0.03674 3.13320 D6 0.31106 -0.00024 0.00000 0.00822 0.00797 0.31903 D7 -0.00434 -0.00001 0.00000 -0.00017 0.00011 -0.00423 D8 -2.10756 0.00049 0.00000 0.00719 0.00790 -2.09966 D9 2.14449 0.00048 0.00000 0.01221 0.01335 2.15784 D10 2.10101 -0.00044 0.00000 -0.00687 -0.00737 2.09364 D11 -0.00222 0.00006 0.00000 0.00049 0.00042 -0.00180 D12 -2.03335 0.00006 0.00000 0.00551 0.00587 -2.02748 D13 -2.14541 -0.00056 0.00000 -0.01360 -0.01455 -2.15996 D14 2.03455 -0.00007 0.00000 -0.00625 -0.00676 2.02779 D15 0.00342 -0.00007 0.00000 -0.00123 -0.00131 0.00211 D16 -1.35614 0.00593 0.00000 0.10397 0.10374 -1.25241 D17 3.11586 0.00284 0.00000 0.06528 0.06511 -3.10221 D18 0.39127 0.00205 0.00000 0.05747 0.05745 0.44872 D19 1.50344 0.00323 0.00000 0.05838 0.05818 1.56162 D20 -0.30774 0.00014 0.00000 0.01970 0.01955 -0.28818 D21 -3.03233 -0.00066 0.00000 0.01189 0.01189 -3.02044 D22 -0.00621 0.00016 0.00000 0.00303 0.00275 -0.00346 D23 -2.14649 -0.00041 0.00000 -0.01019 -0.01073 -2.15722 D24 2.09790 -0.00007 0.00000 0.00073 -0.00026 2.09765 D25 2.12600 0.00065 0.00000 0.01686 0.01721 2.14320 D26 -0.01428 0.00008 0.00000 0.00364 0.00372 -0.01055 D27 -2.05307 0.00042 0.00000 0.01456 0.01420 -2.03887 D28 -2.11543 0.00029 0.00000 0.00560 0.00627 -2.10916 D29 2.02748 -0.00027 0.00000 -0.00762 -0.00721 2.02027 D30 -0.01132 0.00006 0.00000 0.00330 0.00326 -0.00805 D31 1.33615 -0.00525 0.00000 -0.09336 -0.09339 1.24275 D32 -1.51928 -0.00278 0.00000 -0.05249 -0.05241 -1.57169 D33 -3.11989 -0.00264 0.00000 -0.06113 -0.06115 3.10214 D34 0.30786 -0.00016 0.00000 -0.02026 -0.02017 0.28770 D35 -0.39579 -0.00198 0.00000 -0.05413 -0.05421 -0.45000 D36 3.03196 0.00050 0.00000 -0.01325 -0.01323 3.01873 D37 -1.33603 0.00600 0.00000 0.09154 0.09163 -1.24440 D38 0.33284 0.00401 0.00000 0.09256 0.09239 0.42523 D39 3.12104 0.00292 0.00000 0.03247 0.03272 -3.12943 D40 1.51855 0.00353 0.00000 0.05162 0.05175 1.57030 D41 -3.09576 0.00153 0.00000 0.05264 0.05251 -3.04325 D42 -0.30757 0.00044 0.00000 -0.00744 -0.00716 -0.31472 Item Value Threshold Converged? Maximum Force 0.007296 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.156224 0.001800 NO RMS Displacement 0.055065 0.001200 NO Predicted change in Energy=-6.666187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917888 2.664108 -0.029562 2 6 0 -1.272816 1.353015 0.189363 3 6 0 -1.110279 0.381685 -0.770066 4 6 0 -2.744207 0.999998 -2.199271 5 6 0 -3.241715 2.093137 -1.529172 6 6 0 -2.536854 3.271095 -1.436003 7 1 0 -3.294837 0.079891 -2.228898 8 1 0 -2.029520 1.140371 -2.988655 9 1 0 -1.429650 -0.625214 -0.583184 10 1 0 -0.358240 0.499151 -1.527797 11 1 0 -0.175886 2.896390 -0.770390 12 1 0 -1.062886 3.403128 0.734374 13 1 0 -1.955733 1.148912 0.996644 14 1 0 -4.039518 1.929914 -0.824698 15 1 0 -1.796657 3.505874 -2.177750 16 1 0 -2.939303 4.107945 -0.898771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375815 0.000000 3 C 2.407242 1.374920 0.000000 4 C 3.288213 2.827575 2.257135 0.000000 5 C 2.824007 2.716193 2.836958 1.375318 0.000000 6 C 2.228803 2.814007 3.290482 2.404881 1.375898 7 H 4.143084 3.399618 2.644157 1.072692 2.132040 8 H 3.509093 3.273777 2.518481 1.074061 2.123033 9 H 3.374616 2.129510 1.072739 2.642179 3.401162 10 H 2.691645 2.124658 1.074019 2.528747 3.294727 11 H 1.073941 2.122826 2.682692 3.497753 3.258877 12 H 1.072741 2.131683 3.375605 4.148271 3.403971 13 H 2.103815 1.076910 2.103496 3.295109 2.987483 14 H 3.303916 3.002627 3.313674 2.105238 1.076761 15 H 2.468911 3.242289 3.494746 2.679128 2.122422 16 H 2.631788 3.398654 4.152939 3.374714 2.132677 6 7 8 9 10 6 C 0.000000 7 H 3.374463 0.000000 8 H 2.684791 1.817381 0.000000 9 H 4.139374 2.585435 3.043588 0.000000 10 H 3.526820 3.048102 2.310508 1.817804 0.000000 11 H 2.481454 4.448345 3.382346 3.742815 2.520650 12 H 2.626890 4.980612 4.462667 4.254176 3.747937 13 H 3.280111 3.652414 3.985991 2.433135 3.057283 14 H 2.104865 2.439039 3.057152 3.660385 4.011638 15 H 1.073873 3.739588 2.511453 4.443335 3.395860 16 H 1.072801 4.256860 3.741900 4.978096 4.481178 11 12 13 14 15 11 H 0.000000 12 H 1.818755 0.000000 13 H 3.056787 2.438739 0.000000 14 H 3.983049 3.668979 2.875658 0.000000 15 H 2.231375 3.004904 3.956937 3.056931 0.000000 16 H 3.020069 2.585511 3.649093 2.441266 1.817668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112533 1.206292 0.188187 2 6 0 -1.353782 0.005180 -0.437909 3 6 0 -1.134342 -1.200849 0.184782 4 6 0 1.122777 -1.205288 0.191857 5 6 0 1.362392 -0.003696 -0.432853 6 6 0 1.116260 1.199580 0.187340 7 1 0 1.287878 -2.131613 -0.323247 8 1 0 1.140238 -1.259578 1.264403 9 1 0 -1.297474 -2.121392 -0.341294 10 1 0 -1.170253 -1.263652 1.256362 11 1 0 -1.120208 1.256497 1.260926 12 1 0 -1.285417 2.132733 -0.324250 13 1 0 -1.423127 0.007561 -1.512581 14 1 0 1.452496 -0.004809 -1.505837 15 1 0 1.111161 1.251702 1.259935 16 1 0 1.300083 2.125230 -0.322840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5217361 3.6512264 2.3523503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8222663517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000478 -0.000931 0.009110 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.599659526 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009095731 0.004522235 -0.005242468 2 6 0.008212405 -0.004033568 0.001427367 3 6 -0.007721872 0.001940084 -0.002214089 4 6 0.003462803 -0.001958249 0.006617877 5 6 -0.002817634 -0.000239012 -0.008220518 6 6 0.007561869 -0.000897814 0.008180205 7 1 -0.000212641 0.000090112 -0.000142052 8 1 -0.000880525 -0.000011328 -0.000290561 9 1 0.000312764 -0.000140453 0.000002706 10 1 0.000161649 -0.000220374 0.000640107 11 1 0.002149027 -0.000619505 0.002516847 12 1 0.000145021 0.000071357 -0.000034172 13 1 0.003048752 -0.000673282 0.001291252 14 1 -0.001528193 0.000970808 -0.002653455 15 1 -0.002814854 0.001229628 -0.001906836 16 1 0.000017157 -0.000030639 0.000027791 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095731 RMS 0.003513415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003785804 RMS 0.001304252 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 --- -0.12731 0.00584 0.01506 0.01540 0.01953 Eigenvalues --- 0.02234 0.03865 0.05124 0.05187 0.05962 Eigenvalues --- 0.06086 0.06236 0.06317 0.06810 0.06860 Eigenvalues --- 0.07934 0.08049 0.08093 0.08164 0.08717 Eigenvalues --- 0.09190 0.09346 0.14780 0.15023 0.15208 Eigenvalues --- 0.15447 0.18776 0.27572 0.34429 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34442 0.34443 Eigenvalues --- 0.34457 0.34598 0.35948 0.38477 0.40112 Eigenvalues --- 0.40705 0.470261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R5 1 0.63683 -0.54864 -0.16323 0.16271 -0.16104 R1 D39 D42 D5 D6 1 0.15773 -0.14099 -0.13272 0.12892 0.12745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04709 0.15773 0.00171 -0.12731 2 R2 -0.54486 -0.54864 0.00017 0.00584 3 R3 0.00147 0.00002 -0.00618 0.01506 4 R4 0.00237 0.00207 -0.00763 0.01540 5 R5 -0.05050 -0.16104 -0.00090 0.01953 6 R6 -0.00098 -0.00956 -0.00242 0.02234 7 R7 0.63454 0.63683 0.00000 0.03865 8 R8 -0.00508 -0.00022 0.00025 0.05124 9 R9 -0.00400 0.00089 0.00096 0.05187 10 R10 -0.05319 -0.16323 0.00003 0.05962 11 R11 -0.00508 -0.00007 -0.00046 0.06086 12 R12 -0.00400 0.00093 0.00020 0.06236 13 R13 0.04512 0.16271 -0.00098 0.06317 14 R14 -0.00099 -0.00726 -0.00007 0.06810 15 R15 0.00146 0.00007 0.00013 0.06860 16 R16 0.00238 0.00233 0.00016 0.07934 17 A1 0.11401 0.09996 0.00007 0.08049 18 A2 -0.00594 -0.02191 0.00026 0.08093 19 A3 -0.03342 -0.01893 -0.00007 0.08164 20 A4 -0.01343 -0.00725 0.00011 0.08717 21 A5 0.03309 0.02229 0.00069 0.09190 22 A6 -0.01494 -0.00621 0.00107 0.09346 23 A7 0.00064 0.02562 0.00224 0.14780 24 A8 -0.00902 -0.00827 -0.00035 0.15023 25 A9 0.00553 -0.01599 0.00061 0.15208 26 A10 -0.09152 -0.09919 0.00165 0.15447 27 A11 0.02766 0.02332 0.00031 0.18776 28 A12 0.01164 0.01027 0.00387 0.27572 29 A13 -0.03287 0.01801 -0.00041 0.34429 30 A14 -0.01714 -0.00480 0.00001 0.34437 31 A15 0.01751 0.00146 0.00001 0.34437 32 A16 -0.10187 -0.11007 -0.00029 0.34439 33 A17 -0.01768 0.03258 -0.00002 0.34442 34 A18 -0.02269 -0.01046 0.00000 0.34442 35 A19 0.02566 0.01748 -0.00035 0.34443 36 A20 0.01305 0.01747 0.00004 0.34457 37 A21 0.01877 0.00127 0.00002 0.34598 38 A22 -0.00540 0.01860 -0.00301 0.35948 39 A23 0.00817 -0.01808 -0.00035 0.38477 40 A24 -0.00606 0.00286 -0.00186 0.40112 41 A25 0.14013 0.11048 0.00178 0.40705 42 A26 -0.02270 -0.00657 -0.00016 0.47026 43 A27 0.02520 0.02015 0.000001000.00000 44 A28 -0.00569 -0.02083 0.000001000.00000 45 A29 -0.03661 -0.02460 0.000001000.00000 46 A30 -0.01662 -0.00572 0.000001000.00000 47 D1 0.03136 0.04152 0.000001000.00000 48 D2 0.04034 0.04004 0.000001000.00000 49 D3 -0.01882 -0.00380 0.000001000.00000 50 D4 -0.00983 -0.00528 0.000001000.00000 51 D5 0.13606 0.12892 0.000001000.00000 52 D6 0.14504 0.12745 0.000001000.00000 53 D7 -0.00188 0.00235 0.000001000.00000 54 D8 -0.00543 0.01387 0.000001000.00000 55 D9 0.01379 0.01936 0.000001000.00000 56 D10 0.00190 -0.01046 0.000001000.00000 57 D11 -0.00164 0.00107 0.000001000.00000 58 D12 0.01758 0.00655 0.000001000.00000 59 D13 -0.01285 -0.01613 0.000001000.00000 60 D14 -0.01639 -0.00461 0.000001000.00000 61 D15 0.00283 0.00088 0.000001000.00000 62 D16 0.08162 0.06533 0.000001000.00000 63 D17 0.17216 0.10091 0.000001000.00000 64 D18 0.00928 0.00259 0.000001000.00000 65 D19 0.07004 0.06818 0.000001000.00000 66 D20 0.16058 0.10377 0.000001000.00000 67 D21 -0.00230 0.00544 0.000001000.00000 68 D22 -0.00379 -0.00534 0.000001000.00000 69 D23 0.00523 -0.00080 0.000001000.00000 70 D24 -0.00795 -0.00339 0.000001000.00000 71 D25 -0.01095 -0.00421 0.000001000.00000 72 D26 -0.00192 0.00032 0.000001000.00000 73 D27 -0.01511 -0.00227 0.000001000.00000 74 D28 0.00007 -0.00165 0.000001000.00000 75 D29 0.00909 0.00288 0.000001000.00000 76 D30 -0.00409 0.00030 0.000001000.00000 77 D31 -0.09358 -0.06322 0.000001000.00000 78 D32 -0.08112 -0.07525 0.000001000.00000 79 D33 -0.17410 -0.09104 0.000001000.00000 80 D34 -0.16164 -0.10307 0.000001000.00000 81 D35 -0.00945 0.01031 0.000001000.00000 82 D36 0.00302 -0.00171 0.000001000.00000 83 D37 -0.02879 -0.05040 0.000001000.00000 84 D38 0.02564 0.00187 0.000001000.00000 85 D39 -0.14117 -0.14099 0.000001000.00000 86 D40 -0.03870 -0.04212 0.000001000.00000 87 D41 0.01573 0.01014 0.000001000.00000 88 D42 -0.15109 -0.13272 0.000001000.00000 RFO step: Lambda0=2.304771921D-05 Lambda=-5.17358803D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.04759743 RMS(Int)= 0.00182078 Iteration 2 RMS(Cart)= 0.00253719 RMS(Int)= 0.00060832 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00060830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59991 0.00225 0.00000 0.01419 0.01428 2.61420 R2 4.21183 -0.00198 0.00000 -0.18085 -0.18097 4.03086 R3 2.02945 -0.00039 0.00000 -0.00118 -0.00118 2.02827 R4 2.02719 0.00001 0.00000 0.00124 0.00124 2.02843 R5 2.59822 -0.00094 0.00000 0.00719 0.00731 2.60554 R6 2.03507 -0.00084 0.00000 0.00019 0.00019 2.03526 R7 4.26537 -0.00129 0.00000 -0.19253 -0.19242 4.07295 R8 2.02718 0.00004 0.00000 0.00093 0.00093 2.02812 R9 2.02960 -0.00036 0.00000 -0.00179 -0.00179 2.02781 R10 2.59897 -0.00103 0.00000 0.00599 0.00592 2.60490 R11 2.02709 0.00004 0.00000 0.00087 0.00087 2.02797 R12 2.02968 -0.00037 0.00000 -0.00173 -0.00173 2.02795 R13 2.60007 0.00264 0.00000 0.01361 0.01346 2.61353 R14 2.03478 -0.00075 0.00000 0.00019 0.00019 2.03498 R15 2.02933 -0.00035 0.00000 -0.00099 -0.00099 2.02833 R16 2.02730 -0.00002 0.00000 0.00113 0.00113 2.02843 A1 1.74421 0.00152 0.00000 0.05683 0.05636 1.80057 A2 2.08762 -0.00047 0.00000 -0.01485 -0.01643 2.07120 A3 2.10402 -0.00028 0.00000 -0.00836 -0.01052 2.09350 A4 1.57846 -0.00031 0.00000 0.00893 0.00950 1.58796 A5 1.73511 0.00104 0.00000 0.02553 0.02559 1.76071 A6 2.02154 -0.00017 0.00000 -0.01391 -0.01505 2.00648 A7 2.13140 0.00086 0.00000 -0.01363 -0.01433 2.11707 A8 2.05272 -0.00045 0.00000 0.00012 0.00008 2.05281 A9 2.05349 -0.00078 0.00000 0.00203 0.00196 2.05545 A10 1.73427 0.00162 0.00000 0.05635 0.05595 1.79022 A11 2.10174 -0.00024 0.00000 -0.00052 -0.00210 2.09963 A12 2.09188 -0.00020 0.00000 -0.00883 -0.00843 2.08345 A13 1.72331 0.00108 0.00000 0.02511 0.02461 1.74791 A14 1.60099 -0.00183 0.00000 -0.04182 -0.04140 1.55960 A15 2.01976 0.00005 0.00000 -0.00778 -0.00767 2.01208 A16 1.74272 0.00128 0.00000 0.05206 0.05145 1.79418 A17 1.72552 0.00104 0.00000 0.01990 0.01981 1.74533 A18 1.59028 -0.00140 0.00000 -0.03247 -0.03214 1.55814 A19 2.10544 -0.00026 0.00000 -0.00254 -0.00395 2.10149 A20 2.08854 -0.00017 0.00000 -0.00740 -0.00696 2.08157 A21 2.01902 0.00004 0.00000 -0.00708 -0.00710 2.01192 A22 2.12722 0.00098 0.00000 -0.00909 -0.00929 2.11793 A23 2.05591 -0.00087 0.00000 0.00128 0.00099 2.05690 A24 2.05448 -0.00044 0.00000 -0.00315 -0.00341 2.05107 A25 1.75350 0.00119 0.00000 0.04608 0.04534 1.79885 A26 1.56552 0.00021 0.00000 0.02060 0.02109 1.58662 A27 1.74054 0.00088 0.00000 0.02430 0.02475 1.76529 A28 2.08692 -0.00057 0.00000 -0.01385 -0.01534 2.07159 A29 2.10548 -0.00023 0.00000 -0.01023 -0.01210 2.09338 A30 2.01964 -0.00013 0.00000 -0.01288 -0.01421 2.00543 D1 1.26165 -0.00336 0.00000 -0.10587 -0.10602 1.15563 D2 -1.55252 -0.00193 0.00000 -0.06639 -0.06656 -1.61908 D3 -0.41788 -0.00379 0.00000 -0.14641 -0.14583 -0.56371 D4 3.05114 -0.00236 0.00000 -0.10692 -0.10637 2.94477 D5 3.13320 -0.00117 0.00000 -0.03964 -0.04010 3.09310 D6 0.31903 0.00026 0.00000 -0.00016 -0.00064 0.31839 D7 -0.00423 -0.00001 0.00000 0.00148 0.00186 -0.00237 D8 -2.09966 0.00040 0.00000 0.00665 0.00681 -2.09285 D9 2.15784 0.00043 0.00000 0.01398 0.01460 2.17244 D10 2.09364 -0.00039 0.00000 -0.00553 -0.00528 2.08835 D11 -0.00180 0.00002 0.00000 -0.00036 -0.00034 -0.00213 D12 -2.02748 0.00005 0.00000 0.00697 0.00745 -2.02002 D13 -2.15996 -0.00053 0.00000 -0.01569 -0.01612 -2.17608 D14 2.02779 -0.00011 0.00000 -0.01052 -0.01117 2.01662 D15 0.00211 -0.00009 0.00000 -0.00319 -0.00338 -0.00127 D16 -1.25241 0.00325 0.00000 0.10307 0.10313 -1.14928 D17 -3.10221 0.00096 0.00000 0.03583 0.03586 -3.06635 D18 0.44872 0.00202 0.00000 0.08552 0.08539 0.53411 D19 1.56162 0.00188 0.00000 0.06323 0.06327 1.62490 D20 -0.28818 -0.00041 0.00000 -0.00401 -0.00399 -0.29218 D21 -3.02044 0.00065 0.00000 0.04568 0.04553 -2.97490 D22 -0.00346 0.00000 0.00000 0.00353 0.00312 -0.00034 D23 -2.15722 -0.00043 0.00000 -0.01565 -0.01689 -2.17411 D24 2.09765 -0.00032 0.00000 -0.00446 -0.00535 2.09229 D25 2.14320 0.00054 0.00000 0.02679 0.02775 2.17096 D26 -0.01055 0.00011 0.00000 0.00761 0.00774 -0.00281 D27 -2.03887 0.00023 0.00000 0.01880 0.01928 -2.01959 D28 -2.10916 0.00037 0.00000 0.01384 0.01434 -2.09482 D29 2.02027 -0.00006 0.00000 -0.00535 -0.00567 2.01460 D30 -0.00805 0.00005 0.00000 0.00584 0.00587 -0.00219 D31 1.24275 -0.00291 0.00000 -0.09348 -0.09375 1.14901 D32 -1.57169 -0.00167 0.00000 -0.05482 -0.05488 -1.62658 D33 3.10214 -0.00088 0.00000 -0.03535 -0.03565 3.06649 D34 0.28770 0.00036 0.00000 0.00331 0.00321 0.29091 D35 -0.45000 -0.00197 0.00000 -0.08445 -0.08445 -0.53446 D36 3.01873 -0.00074 0.00000 -0.04579 -0.04559 2.97315 D37 -1.24440 0.00292 0.00000 0.09377 0.09404 -1.15037 D38 0.42523 0.00373 0.00000 0.14175 0.14126 0.56649 D39 -3.12943 0.00113 0.00000 0.03650 0.03716 -3.09227 D40 1.57030 0.00161 0.00000 0.05593 0.05609 1.62639 D41 -3.04325 0.00242 0.00000 0.10390 0.10331 -2.93994 D42 -0.31472 -0.00019 0.00000 -0.00135 -0.00079 -0.31552 Item Value Threshold Converged? Maximum Force 0.003786 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.176054 0.001800 NO RMS Displacement 0.047524 0.001200 NO Predicted change in Energy=-3.164711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960538 2.675520 -0.053677 2 6 0 -1.248055 1.345796 0.197101 3 6 0 -1.154359 0.393190 -0.795282 4 6 0 -2.713085 0.984122 -2.161496 5 6 0 -3.244609 2.101293 -1.553598 6 6 0 -2.504472 3.260034 -1.404404 7 1 0 -3.275851 0.071555 -2.208130 8 1 0 -1.974223 1.106571 -2.930087 9 1 0 -1.447097 -0.621033 -0.601667 10 1 0 -0.434339 0.520411 -1.580691 11 1 0 -0.208452 2.911225 -0.782248 12 1 0 -1.083547 3.406090 0.723059 13 1 0 -1.862570 1.120576 1.052440 14 1 0 -4.092005 1.964987 -0.903232 15 1 0 -1.777867 3.507594 -2.154626 16 1 0 -2.924923 4.101468 -0.887297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383373 0.000000 3 C 2.407609 1.378790 0.000000 4 C 3.221048 2.800018 2.155312 0.000000 5 C 2.792217 2.760788 2.803891 1.378451 0.000000 6 C 2.133038 2.794228 3.226861 2.407588 1.383020 7 H 4.096703 3.394228 2.569108 1.073154 2.132891 8 H 3.429708 3.219294 2.395513 1.073146 2.120866 9 H 3.377025 2.132150 1.073233 2.571442 3.398276 10 H 2.693168 2.122249 1.073071 2.396883 3.224522 11 H 1.073316 2.119072 2.689872 3.448077 3.235617 12 H 1.073397 2.132723 3.374603 4.103898 3.399390 13 H 2.110689 1.077013 2.108253 3.327368 3.108580 14 H 3.321549 3.111620 3.333462 2.108730 1.076864 15 H 2.402990 3.238007 3.454865 2.691206 2.119021 16 H 2.566526 3.403165 4.110315 3.374360 2.132336 6 7 8 9 10 6 C 0.000000 7 H 3.377484 0.000000 8 H 2.691891 1.812930 0.000000 9 H 4.101842 2.530759 2.946866 0.000000 10 H 3.438323 2.944375 2.129718 1.813025 0.000000 11 H 2.404257 4.416537 3.314805 3.747492 2.530717 12 H 2.562510 4.951483 4.407558 4.254972 3.749117 13 H 3.320452 3.705283 3.984116 2.437598 3.055064 14 H 2.109167 2.440071 3.054508 3.711331 3.990523 15 H 1.073347 3.748757 2.530772 4.423420 3.325317 16 H 1.073401 4.255343 3.747830 4.956568 4.416761 11 12 13 14 15 11 H 0.000000 12 H 1.810147 0.000000 13 H 3.051001 2.436995 0.000000 14 H 3.998999 3.711121 3.083515 0.000000 15 H 2.168442 2.962002 3.998788 3.049731 0.000000 16 H 2.967647 2.543120 3.711723 2.434520 1.809571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048075 1.218718 0.181021 2 6 0 -1.379858 0.018827 -0.422221 3 6 0 -1.096475 -1.188404 0.180566 4 6 0 1.058636 -1.217861 0.181478 5 6 0 1.380650 -0.020480 -0.420779 6 6 0 1.084764 1.189585 0.180001 7 1 0 1.232531 -2.146199 -0.328038 8 1 0 1.043768 -1.278965 1.252781 9 1 0 -1.297965 -2.109819 -0.331514 10 1 0 -1.085781 -1.252195 1.251686 11 1 0 -1.065172 1.278438 1.252538 12 1 0 -1.238316 2.144733 -0.327394 13 1 0 -1.538884 0.022720 -1.487422 14 1 0 1.544324 -0.020672 -1.485132 15 1 0 1.103098 1.251111 1.251426 16 1 0 1.304546 2.108534 -0.329330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409538 3.7750768 2.3940825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1697655098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000412 -0.001327 0.005831 Ang= 0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602440356 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004320547 0.002248423 -0.002514760 2 6 0.003022428 -0.003507364 -0.001278272 3 6 -0.001368436 0.001662262 0.003453712 4 6 -0.002168407 0.001812990 0.001952349 5 6 -0.000913264 -0.002327803 -0.003988354 6 6 0.003905716 -0.000637932 0.003873592 7 1 -0.000786216 0.000373817 -0.000598272 8 1 -0.002170340 0.000675425 -0.002030694 9 1 0.000667241 -0.000190233 0.000539217 10 1 0.002261680 -0.000880951 0.001870760 11 1 0.001957550 -0.000020284 0.001254841 12 1 0.000303888 -0.000069539 0.000395114 13 1 0.001294831 -0.000330937 -0.000121808 14 1 -0.000136201 -0.000076478 -0.001212930 15 1 -0.001207856 0.001136044 -0.001544117 16 1 -0.000342068 0.000132559 -0.000050376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320547 RMS 0.001876970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005773664 RMS 0.001079066 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 --- -0.12652 0.00583 0.01417 0.01685 0.01976 Eigenvalues --- 0.02247 0.04014 0.04921 0.05164 0.05879 Eigenvalues --- 0.06277 0.06354 0.06371 0.06549 0.07050 Eigenvalues --- 0.07860 0.08187 0.08200 0.08304 0.08722 Eigenvalues --- 0.09489 0.09818 0.14798 0.15006 0.15424 Eigenvalues --- 0.15804 0.19161 0.27371 0.34430 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34442 0.34445 Eigenvalues --- 0.34459 0.34598 0.35935 0.38428 0.40086 Eigenvalues --- 0.40715 0.470271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 1 0.60578 -0.58329 0.16342 -0.16113 -0.15876 R1 D39 D42 D6 D5 1 0.15859 -0.13087 -0.12940 0.12375 0.11841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04735 0.15859 0.00586 -0.12652 2 R2 -0.55145 -0.58329 0.00009 0.00583 3 R3 0.00147 -0.00010 -0.00018 0.01417 4 R4 0.00246 0.00227 -0.00180 0.01685 5 R5 -0.04972 -0.15876 -0.00022 0.01976 6 R6 -0.00095 -0.00937 0.00050 0.02247 7 R7 0.62987 0.60578 0.00005 0.04014 8 R8 -0.00500 -0.00006 0.00021 0.04921 9 R9 -0.00402 0.00069 0.00001 0.05164 10 R10 -0.05250 -0.16113 0.00117 0.05879 11 R11 -0.00501 0.00007 -0.00017 0.06277 12 R12 -0.00401 0.00075 0.00004 0.06354 13 R13 0.04514 0.16342 0.00212 0.06371 14 R14 -0.00096 -0.00709 0.00023 0.06549 15 R15 0.00147 -0.00003 0.00423 0.07050 16 R16 0.00246 0.00252 0.00013 0.07860 17 A1 0.11495 0.10650 0.00215 0.08187 18 A2 -0.01114 -0.02813 -0.00057 0.08200 19 A3 -0.04114 -0.02552 0.00030 0.08304 20 A4 -0.01203 -0.00544 0.00017 0.08722 21 A5 0.03529 0.02745 0.00254 0.09489 22 A6 -0.01833 -0.01254 0.00163 0.09818 23 A7 0.00000 0.02101 0.00041 0.14798 24 A8 -0.00826 -0.00697 -0.00045 0.15006 25 A9 0.00465 -0.01471 0.00083 0.15424 26 A10 -0.09035 -0.08893 -0.00022 0.15804 27 A11 0.03308 0.02643 0.00058 0.19161 28 A12 0.01218 0.00899 0.00261 0.27371 29 A13 -0.03211 0.02030 0.00020 0.34430 30 A14 -0.01815 -0.01177 -0.00003 0.34437 31 A15 0.01796 0.00087 0.00000 0.34437 32 A16 -0.10099 -0.10035 0.00008 0.34439 33 A17 -0.01721 0.03403 -0.00004 0.34442 34 A18 -0.02319 -0.01599 0.00000 0.34442 35 A19 0.03022 0.01968 0.00055 0.34445 36 A20 0.01418 0.01708 0.00073 0.34459 37 A21 0.01955 0.00091 0.00006 0.34598 38 A22 -0.00617 0.01512 -0.00185 0.35935 39 A23 0.00743 -0.01679 -0.00053 0.38428 40 A24 -0.00534 0.00333 -0.00271 0.40086 41 A25 0.14100 0.11533 0.00184 0.40715 42 A26 -0.02078 -0.00287 -0.00170 0.47027 43 A27 0.02755 0.02549 0.000001000.00000 44 A28 -0.01190 -0.02738 0.000001000.00000 45 A29 -0.04437 -0.03151 0.000001000.00000 46 A30 -0.02004 -0.01213 0.000001000.00000 47 D1 0.02690 0.02093 0.000001000.00000 48 D2 0.03700 0.02627 0.000001000.00000 49 D3 -0.02290 -0.02629 0.000001000.00000 50 D4 -0.01280 -0.02095 0.000001000.00000 51 D5 0.13276 0.11841 0.000001000.00000 52 D6 0.14286 0.12375 0.000001000.00000 53 D7 -0.00151 0.00333 0.000001000.00000 54 D8 -0.00470 0.01511 0.000001000.00000 55 D9 0.01745 0.02534 0.000001000.00000 56 D10 0.00123 -0.01103 0.000001000.00000 57 D11 -0.00197 0.00075 0.000001000.00000 58 D12 0.02019 0.01098 0.000001000.00000 59 D13 -0.01628 -0.02202 0.000001000.00000 60 D14 -0.01947 -0.01024 0.000001000.00000 61 D15 0.00268 -0.00001 0.000001000.00000 62 D16 0.08305 0.08055 0.000001000.00000 63 D17 0.17149 0.10590 0.000001000.00000 64 D18 0.01163 0.01660 0.000001000.00000 65 D19 0.07032 0.07678 0.000001000.00000 66 D20 0.15877 0.10213 0.000001000.00000 67 D21 -0.00110 0.01283 0.000001000.00000 68 D22 -0.00339 -0.00475 0.000001000.00000 69 D23 0.00791 -0.00254 0.000001000.00000 70 D24 -0.00638 -0.00283 0.000001000.00000 71 D25 -0.01337 -0.00086 0.000001000.00000 72 D26 -0.00207 0.00134 0.000001000.00000 73 D27 -0.01636 0.00105 0.000001000.00000 74 D28 -0.00093 -0.00076 0.000001000.00000 75 D29 0.01037 0.00144 0.000001000.00000 76 D30 -0.00392 0.00115 0.000001000.00000 77 D31 -0.09462 -0.07696 0.000001000.00000 78 D32 -0.08105 -0.08250 0.000001000.00000 79 D33 -0.17364 -0.09652 0.000001000.00000 80 D34 -0.16007 -0.10206 0.000001000.00000 81 D35 -0.01177 -0.00386 0.000001000.00000 82 D36 0.00180 -0.00940 0.000001000.00000 83 D37 -0.02491 -0.03229 0.000001000.00000 84 D38 0.02958 0.02343 0.000001000.00000 85 D39 -0.13816 -0.13087 0.000001000.00000 86 D40 -0.03587 -0.03082 0.000001000.00000 87 D41 0.01862 0.02491 0.000001000.00000 88 D42 -0.14912 -0.12940 0.000001000.00000 RFO step: Lambda0=2.712822899D-04 Lambda=-7.80324131D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01198495 RMS(Int)= 0.00022474 Iteration 2 RMS(Cart)= 0.00016018 RMS(Int)= 0.00014331 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 0.00157 0.00000 -0.00357 -0.00357 2.61063 R2 4.03086 -0.00043 0.00000 0.01831 0.01833 4.04919 R3 2.02827 0.00052 0.00000 0.00194 0.00194 2.03021 R4 2.02843 0.00020 0.00000 0.00075 0.00075 2.02918 R5 2.60554 -0.00307 0.00000 0.00423 0.00423 2.60976 R6 2.03526 -0.00077 0.00000 0.00034 0.00034 2.03560 R7 4.07295 0.00577 0.00000 -0.03461 -0.03463 4.03832 R8 2.02812 0.00010 0.00000 0.00040 0.00040 2.02852 R9 2.02781 0.00004 0.00000 0.00014 0.00014 2.02795 R10 2.60490 -0.00291 0.00000 0.00506 0.00506 2.60995 R11 2.02797 0.00012 0.00000 0.00048 0.00048 2.02844 R12 2.02795 0.00004 0.00000 0.00012 0.00012 2.02807 R13 2.61353 0.00207 0.00000 -0.00313 -0.00312 2.61041 R14 2.03498 -0.00062 0.00000 0.00049 0.00049 2.03547 R15 2.02833 0.00052 0.00000 0.00197 0.00197 2.03030 R16 2.02843 0.00021 0.00000 0.00077 0.00077 2.02920 A1 1.80057 0.00015 0.00000 0.00060 0.00062 1.80119 A2 2.07120 -0.00019 0.00000 0.00069 0.00056 2.07175 A3 2.09350 -0.00033 0.00000 -0.00590 -0.00594 2.08756 A4 1.58796 0.00116 0.00000 0.02340 0.02335 1.61131 A5 1.76071 0.00028 0.00000 -0.00183 -0.00184 1.75887 A6 2.00648 -0.00024 0.00000 -0.00519 -0.00526 2.00122 A7 2.11707 0.00109 0.00000 -0.00328 -0.00330 2.11377 A8 2.05281 -0.00040 0.00000 0.00121 0.00120 2.05400 A9 2.05545 -0.00076 0.00000 -0.00080 -0.00081 2.05464 A10 1.79022 -0.00021 0.00000 0.01161 0.01163 1.80185 A11 2.09963 -0.00018 0.00000 -0.00653 -0.00690 2.09274 A12 2.08345 -0.00066 0.00000 -0.00959 -0.01014 2.07331 A13 1.74791 0.00081 0.00000 0.01261 0.01268 1.76059 A14 1.55960 0.00163 0.00000 0.02804 0.02812 1.58771 A15 2.01208 -0.00012 0.00000 -0.00684 -0.00743 2.00465 A16 1.79418 -0.00074 0.00000 0.00933 0.00934 1.80352 A17 1.74533 0.00120 0.00000 0.01283 0.01291 1.75824 A18 1.55814 0.00172 0.00000 0.02963 0.02969 1.58783 A19 2.10149 -0.00032 0.00000 -0.00805 -0.00838 2.09311 A20 2.08157 -0.00045 0.00000 -0.00810 -0.00862 2.07295 A21 2.01192 -0.00015 0.00000 -0.00644 -0.00705 2.00487 A22 2.11793 0.00093 0.00000 -0.00263 -0.00266 2.11527 A23 2.05690 -0.00087 0.00000 -0.00160 -0.00162 2.05528 A24 2.05107 -0.00015 0.00000 0.00036 0.00035 2.05142 A25 1.79885 0.00051 0.00000 0.00092 0.00093 1.79978 A26 1.58662 0.00114 0.00000 0.02398 0.02393 1.61055 A27 1.76529 -0.00009 0.00000 -0.00503 -0.00504 1.76025 A28 2.07159 -0.00023 0.00000 0.00178 0.00165 2.07323 A29 2.09338 -0.00035 0.00000 -0.00655 -0.00659 2.08679 A30 2.00543 -0.00018 0.00000 -0.00442 -0.00445 2.00099 D1 1.15563 -0.00026 0.00000 -0.01409 -0.01410 1.14153 D2 -1.61908 0.00013 0.00000 -0.00521 -0.00521 -1.62429 D3 -0.56371 -0.00166 0.00000 -0.04235 -0.04235 -0.60605 D4 2.94477 -0.00127 0.00000 -0.03347 -0.03346 2.91131 D5 3.09310 0.00004 0.00000 -0.01872 -0.01873 3.07437 D6 0.31839 0.00043 0.00000 -0.00984 -0.00985 0.30855 D7 -0.00237 0.00001 0.00000 0.00196 0.00196 -0.00040 D8 -2.09285 -0.00015 0.00000 -0.00666 -0.00672 -2.09957 D9 2.17244 -0.00021 0.00000 -0.00698 -0.00701 2.16544 D10 2.08835 0.00015 0.00000 0.00931 0.00935 2.09771 D11 -0.00213 0.00000 0.00000 0.00069 0.00067 -0.00146 D12 -2.02002 -0.00006 0.00000 0.00036 0.00038 -2.01964 D13 -2.17608 0.00019 0.00000 0.00897 0.00901 -2.16707 D14 2.01662 0.00004 0.00000 0.00035 0.00033 2.01694 D15 -0.00127 -0.00002 0.00000 0.00002 0.00004 -0.00123 D16 -1.14928 0.00053 0.00000 0.00649 0.00652 -1.14276 D17 -3.06635 -0.00025 0.00000 -0.01439 -0.01427 -3.08062 D18 0.53411 0.00214 0.00000 0.04377 0.04361 0.57772 D19 1.62490 0.00020 0.00000 -0.00200 -0.00196 1.62293 D20 -0.29218 -0.00057 0.00000 -0.02288 -0.02275 -0.31493 D21 -2.97490 0.00182 0.00000 0.03528 0.03512 -2.93978 D22 -0.00034 -0.00015 0.00000 0.00224 0.00224 0.00190 D23 -2.17411 0.00000 0.00000 0.00247 0.00259 -2.17152 D24 2.09229 -0.00026 0.00000 0.00251 0.00257 2.09487 D25 2.17096 -0.00010 0.00000 0.00438 0.00428 2.17523 D26 -0.00281 0.00005 0.00000 0.00461 0.00462 0.00181 D27 -2.01959 -0.00021 0.00000 0.00465 0.00461 -2.01499 D28 -2.09482 0.00015 0.00000 0.00375 0.00368 -2.09114 D29 2.01460 0.00029 0.00000 0.00398 0.00402 2.01862 D30 -0.00219 0.00003 0.00000 0.00402 0.00401 0.00182 D31 1.14901 -0.00063 0.00000 -0.00847 -0.00848 1.14052 D32 -1.62658 -0.00031 0.00000 0.00331 0.00329 -1.62329 D33 3.06649 0.00020 0.00000 0.01044 0.01032 3.07681 D34 0.29091 0.00053 0.00000 0.02222 0.02209 0.31300 D35 -0.53446 -0.00210 0.00000 -0.04665 -0.04650 -0.58096 D36 2.97315 -0.00178 0.00000 -0.03488 -0.03473 2.93842 D37 -1.15037 0.00009 0.00000 0.01085 0.01087 -1.13950 D38 0.56649 0.00166 0.00000 0.04032 0.04033 0.60682 D39 -3.09227 0.00000 0.00000 0.01956 0.01957 -3.07270 D40 1.62639 -0.00038 0.00000 -0.00128 -0.00127 1.62512 D41 -2.93994 0.00119 0.00000 0.02819 0.02819 -2.91175 D42 -0.31552 -0.00047 0.00000 0.00744 0.00743 -0.30808 Item Value Threshold Converged? Maximum Force 0.005774 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.045004 0.001800 NO RMS Displacement 0.012004 0.001200 NO Predicted change in Energy=-2.584135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956459 2.673112 -0.051604 2 6 0 -1.243178 1.345219 0.199392 3 6 0 -1.162203 0.396332 -0.800753 4 6 0 -2.708291 0.980137 -2.155556 5 6 0 -3.246762 2.103579 -1.559371 6 6 0 -2.505489 3.259717 -1.410918 7 1 0 -3.281764 0.074221 -2.206990 8 1 0 -1.993218 1.107146 -2.945693 9 1 0 -1.443204 -0.619745 -0.598493 10 1 0 -0.420568 0.515247 -1.567222 11 1 0 -0.184637 2.909230 -0.760653 12 1 0 -1.086941 3.400485 0.727458 13 1 0 -1.854606 1.118619 1.056801 14 1 0 -4.094738 1.968760 -0.909017 15 1 0 -1.795874 3.520920 -2.174153 16 1 0 -2.928060 4.096419 -0.887064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381487 0.000000 3 C 2.405677 1.381026 0.000000 4 C 3.218958 2.797431 2.136986 0.000000 5 C 2.800574 2.771769 2.799210 1.381126 0.000000 6 C 2.142739 2.802111 3.221132 2.406678 1.381368 7 H 4.099629 3.400286 2.563942 1.073406 2.130476 8 H 3.450053 3.242036 2.407615 1.073209 2.118051 9 H 3.373264 2.130191 1.073445 2.566031 3.404791 10 H 2.690847 2.118128 1.073144 2.407475 3.241948 11 H 1.074343 2.118567 2.696646 3.469291 3.265522 12 H 1.073795 2.127764 3.371354 4.098613 3.402408 13 H 2.109900 1.077192 2.109889 3.326740 3.122916 14 H 3.328672 3.122301 3.329266 2.110324 1.077126 15 H 2.434873 3.266934 3.471429 2.699709 2.119407 16 H 2.571188 3.404161 4.100774 3.371733 2.127200 6 7 8 9 10 6 C 0.000000 7 H 3.373976 0.000000 8 H 2.692864 1.809135 0.000000 9 H 4.103499 2.539519 2.965471 0.000000 10 H 3.450136 2.964835 2.173420 1.808985 0.000000 11 H 2.435578 4.440874 3.360487 3.750193 2.537197 12 H 2.569970 4.948966 4.424113 4.248213 3.746225 13 H 3.331304 3.712126 4.004911 2.435397 3.050577 14 H 2.108124 2.436172 3.050707 3.718523 4.005678 15 H 1.074387 3.753489 2.541756 4.444343 3.360640 16 H 1.073807 4.247987 3.748018 4.952805 4.424356 11 12 13 14 15 11 H 0.000000 12 H 1.808303 0.000000 13 H 3.049299 2.429956 0.000000 14 H 4.024349 3.711432 3.099253 0.000000 15 H 2.228954 2.989387 4.026607 3.048695 0.000000 16 H 2.991951 2.545727 3.714594 2.426635 1.808215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063198 1.209348 0.180548 2 6 0 -1.385613 0.007956 -0.420461 3 6 0 -1.076703 -1.196291 0.180869 4 6 0 1.060239 -1.209889 0.179777 5 6 0 1.386105 -0.008927 -0.419399 6 6 0 1.079504 1.196712 0.181110 7 1 0 1.254126 -2.133500 -0.331644 8 1 0 1.078655 -1.274546 1.250878 9 1 0 -1.285343 -2.117884 -0.328462 10 1 0 -1.094707 -1.258761 1.252042 11 1 0 -1.106591 1.278408 1.251790 12 1 0 -1.258402 2.130236 -0.336070 13 1 0 -1.549276 0.008986 -1.485147 14 1 0 1.549933 -0.007581 -1.483992 15 1 0 1.122332 1.266834 1.252350 16 1 0 1.287276 2.114355 -0.336406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5464083 3.7635550 2.3901036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0310579827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000209 -0.000184 -0.004109 Ang= 0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602686162 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688872 0.000902992 0.000980670 2 6 0.000808356 -0.000426647 -0.000888249 3 6 -0.001044541 -0.000291762 0.001170505 4 6 -0.001099714 -0.000217847 0.000994037 5 6 0.000501042 -0.000477085 -0.000881880 6 6 -0.000220510 0.000773645 0.000989966 7 1 -0.000381359 -0.000102224 -0.000171298 8 1 -0.000320727 0.000123366 -0.001151057 9 1 -0.000024190 -0.000268950 0.000153497 10 1 0.001193934 -0.000395881 0.000132563 11 1 -0.000645808 0.000373654 -0.000690313 12 1 0.000052703 0.000189000 0.000069318 13 1 0.000771694 -0.000036209 -0.000479059 14 1 0.000300016 -0.000116128 -0.000829043 15 1 0.000741051 -0.000241812 0.000548134 16 1 0.000056925 0.000211888 0.000052209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193934 RMS 0.000621288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718100 RMS 0.000514693 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 --- -0.12044 0.00570 0.00868 0.01407 0.01980 Eigenvalues --- 0.02254 0.04096 0.04980 0.05262 0.05801 Eigenvalues --- 0.06206 0.06260 0.06424 0.06584 0.07330 Eigenvalues --- 0.07868 0.08057 0.08259 0.08402 0.08655 Eigenvalues --- 0.09670 0.09925 0.14788 0.14943 0.15466 Eigenvalues --- 0.15886 0.19174 0.27272 0.34433 0.34437 Eigenvalues --- 0.34437 0.34440 0.34442 0.34442 0.34450 Eigenvalues --- 0.34461 0.34598 0.35905 0.38431 0.40089 Eigenvalues --- 0.40714 0.470181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R5 1 0.59723 -0.58764 -0.16212 0.16025 0.15851 R1 D42 D39 D6 A25 1 -0.15771 0.12898 0.12285 -0.12155 -0.12029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04687 -0.15771 -0.00186 -0.12044 2 R2 -0.55541 0.59723 0.00025 0.00570 3 R3 0.00134 -0.00015 -0.00103 0.00868 4 R4 0.00229 -0.00206 0.00004 0.01407 5 R5 -0.05002 0.15851 0.00004 0.01980 6 R6 -0.00109 0.00691 0.00004 0.02254 7 R7 0.62453 -0.58764 0.00002 0.04096 8 R8 -0.00520 0.00076 -0.00091 0.04980 9 R9 -0.00423 0.00139 -0.00006 0.05262 10 R10 -0.05268 0.16025 0.00053 0.05801 11 R11 -0.00520 0.00064 -0.00127 0.06206 12 R12 -0.00423 0.00122 -0.00024 0.06260 13 R13 0.04468 -0.16212 -0.00010 0.06424 14 R14 -0.00109 0.00484 0.00000 0.06584 15 R15 0.00134 -0.00033 0.00063 0.07330 16 R16 0.00229 -0.00232 -0.00005 0.07868 17 A1 0.11721 -0.11302 -0.00042 0.08057 18 A2 -0.01312 0.03238 0.00004 0.08259 19 A3 -0.04179 0.03114 0.00113 0.08402 20 A4 -0.01342 -0.01108 -0.00010 0.08655 21 A5 0.03572 -0.02840 -0.00034 0.09670 22 A6 -0.01953 0.01765 -0.00058 0.09925 23 A7 -0.00085 -0.01151 -0.00029 0.14788 24 A8 -0.00815 0.00299 -0.00012 0.14943 25 A9 0.00450 0.01142 -0.00023 0.15466 26 A10 -0.08812 0.08200 0.00000 0.15886 27 A11 0.03557 -0.02583 0.00021 0.19174 28 A12 0.01541 -0.00766 0.00287 0.27272 29 A13 -0.03283 -0.02495 0.00053 0.34433 30 A14 -0.01978 0.00510 -0.00003 0.34437 31 A15 0.02008 0.00187 0.00000 0.34437 32 A16 -0.09857 0.09347 0.00052 0.34440 33 A17 -0.01834 -0.03724 0.00000 0.34442 34 A18 -0.02464 0.00827 0.00011 0.34442 35 A19 0.03245 -0.01846 0.00064 0.34450 36 A20 0.01781 -0.01646 0.00039 0.34461 37 A21 0.02146 0.00154 0.00001 0.34598 38 A22 -0.00663 -0.00696 -0.00198 0.35905 39 A23 0.00705 0.01332 -0.00006 0.38431 40 A24 -0.00546 -0.00526 0.00016 0.40089 41 A25 0.14294 -0.12029 0.00030 0.40714 42 A26 -0.02217 -0.01432 -0.00023 0.47018 43 A27 0.02814 -0.02601 0.000001000.00000 44 A28 -0.01416 0.03051 0.000001000.00000 45 A29 -0.04468 0.03763 0.000001000.00000 46 A30 -0.02104 0.01689 0.000001000.00000 47 D1 0.02234 -0.01094 0.000001000.00000 48 D2 0.03476 -0.02210 0.000001000.00000 49 D3 -0.02740 0.05895 0.000001000.00000 50 D4 -0.01497 0.04779 0.000001000.00000 51 D5 0.12883 -0.11040 0.000001000.00000 52 D6 0.14126 -0.12155 0.000001000.00000 53 D7 -0.00116 -0.00509 0.000001000.00000 54 D8 -0.00592 -0.01080 0.000001000.00000 55 D9 0.01699 -0.02129 0.000001000.00000 56 D10 0.00270 0.00469 0.000001000.00000 57 D11 -0.00207 -0.00102 0.000001000.00000 58 D12 0.02085 -0.01152 0.000001000.00000 59 D13 -0.01558 0.01639 0.000001000.00000 60 D14 -0.02035 0.01068 0.000001000.00000 61 D15 0.00257 0.00019 0.000001000.00000 62 D16 0.08734 -0.08856 0.000001000.00000 63 D17 0.17371 -0.10318 0.000001000.00000 64 D18 0.01675 -0.03649 0.000001000.00000 65 D19 0.07229 -0.07915 0.000001000.00000 66 D20 0.15866 -0.09376 0.000001000.00000 67 D21 0.00169 -0.02708 0.000001000.00000 68 D22 -0.00321 0.00267 0.000001000.00000 69 D23 0.00751 0.00179 0.000001000.00000 70 D24 -0.00706 0.00249 0.000001000.00000 71 D25 -0.01258 -0.00380 0.000001000.00000 72 D26 -0.00186 -0.00467 0.000001000.00000 73 D27 -0.01643 -0.00397 0.000001000.00000 74 D28 -0.00001 -0.00351 0.000001000.00000 75 D29 0.01071 -0.00439 0.000001000.00000 76 D30 -0.00386 -0.00369 0.000001000.00000 77 D31 -0.09883 0.08568 0.000001000.00000 78 D32 -0.08280 0.08341 0.000001000.00000 79 D33 -0.17601 0.09657 0.000001000.00000 80 D34 -0.15999 0.09430 0.000001000.00000 81 D35 -0.01708 0.02592 0.000001000.00000 82 D36 -0.00105 0.02364 0.000001000.00000 83 D37 -0.02060 0.02446 0.000001000.00000 84 D38 0.03398 -0.05448 0.000001000.00000 85 D39 -0.13409 0.12285 0.000001000.00000 86 D40 -0.03399 0.03059 0.000001000.00000 87 D41 0.02059 -0.04835 0.000001000.00000 88 D42 -0.14748 0.12898 0.000001000.00000 RFO step: Lambda0=2.863968240D-05 Lambda=-2.50937323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143421 RMS(Int)= 0.00015189 Iteration 2 RMS(Cart)= 0.00013645 RMS(Int)= 0.00009878 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 0.00082 0.00000 0.00081 0.00082 2.61145 R2 4.04919 -0.00079 0.00000 -0.02552 -0.02549 4.02369 R3 2.03021 0.00007 0.00000 0.00082 0.00082 2.03103 R4 2.02918 0.00017 0.00000 0.00119 0.00119 2.03037 R5 2.60976 0.00000 0.00000 0.00673 0.00673 2.61649 R6 2.03560 -0.00081 0.00000 -0.00259 -0.00259 2.03301 R7 4.03832 0.00137 0.00000 -0.05286 -0.05289 3.98543 R8 2.02852 0.00029 0.00000 0.00171 0.00171 2.03023 R9 2.02795 0.00069 0.00000 0.00340 0.00340 2.03135 R10 2.60995 -0.00016 0.00000 0.00603 0.00602 2.61597 R11 2.02844 0.00030 0.00000 0.00176 0.00176 2.03021 R12 2.02807 0.00065 0.00000 0.00321 0.00321 2.03128 R13 2.61041 0.00100 0.00000 0.00098 0.00099 2.61140 R14 2.03547 -0.00072 0.00000 -0.00227 -0.00227 2.03321 R15 2.03030 0.00004 0.00000 0.00068 0.00068 2.03098 R16 2.02920 0.00017 0.00000 0.00116 0.00116 2.03036 A1 1.80119 -0.00013 0.00000 0.00455 0.00444 1.80564 A2 2.07175 0.00029 0.00000 0.00297 0.00299 2.07474 A3 2.08756 0.00006 0.00000 0.00048 0.00048 2.08804 A4 1.61131 -0.00081 0.00000 -0.01038 -0.01034 1.60098 A5 1.75887 0.00029 0.00000 0.00172 0.00175 1.76062 A6 2.00122 -0.00001 0.00000 -0.00167 -0.00169 1.99953 A7 2.11377 0.00172 0.00000 0.00847 0.00839 2.12217 A8 2.05400 -0.00087 0.00000 -0.00460 -0.00457 2.04943 A9 2.05464 -0.00083 0.00000 -0.00546 -0.00542 2.04922 A10 1.80185 -0.00025 0.00000 0.01077 0.01067 1.81252 A11 2.09274 -0.00003 0.00000 -0.00617 -0.00643 2.08631 A12 2.07331 -0.00015 0.00000 -0.00659 -0.00692 2.06639 A13 1.76059 0.00047 0.00000 0.01254 0.01266 1.77324 A14 1.58771 0.00037 0.00000 0.01926 0.01930 1.60702 A15 2.00465 -0.00010 0.00000 -0.00837 -0.00875 1.99590 A16 1.80352 -0.00045 0.00000 0.00819 0.00809 1.81161 A17 1.75824 0.00072 0.00000 0.01482 0.01494 1.77318 A18 1.58783 0.00035 0.00000 0.02008 0.02010 1.60793 A19 2.09311 -0.00016 0.00000 -0.00826 -0.00850 2.08461 A20 2.07295 -0.00001 0.00000 -0.00456 -0.00486 2.06809 A21 2.00487 -0.00012 0.00000 -0.00837 -0.00879 1.99609 A22 2.11527 0.00165 0.00000 0.00834 0.00829 2.12356 A23 2.05528 -0.00099 0.00000 -0.00709 -0.00707 2.04822 A24 2.05142 -0.00063 0.00000 -0.00301 -0.00300 2.04842 A25 1.79978 0.00010 0.00000 0.00464 0.00454 1.80432 A26 1.61055 -0.00079 0.00000 -0.00764 -0.00761 1.60294 A27 1.76025 0.00010 0.00000 -0.00078 -0.00075 1.75950 A28 2.07323 0.00020 0.00000 0.00231 0.00233 2.07557 A29 2.08679 0.00006 0.00000 0.00055 0.00056 2.08735 A30 2.00099 0.00002 0.00000 -0.00119 -0.00121 1.99977 D1 1.14153 -0.00049 0.00000 -0.02349 -0.02351 1.11802 D2 -1.62429 -0.00035 0.00000 -0.01752 -0.01751 -1.64180 D3 -0.60605 0.00046 0.00000 -0.01488 -0.01488 -0.62093 D4 2.91131 0.00060 0.00000 -0.00891 -0.00888 2.90243 D5 3.07437 -0.00020 0.00000 -0.01797 -0.01800 3.05637 D6 0.30855 -0.00006 0.00000 -0.01200 -0.01200 0.29655 D7 -0.00040 -0.00001 0.00000 0.00370 0.00371 0.00331 D8 -2.09957 -0.00001 0.00000 0.00268 0.00270 -2.09687 D9 2.16544 0.00014 0.00000 0.00579 0.00579 2.17122 D10 2.09771 0.00002 0.00000 0.00458 0.00457 2.10228 D11 -0.00146 0.00002 0.00000 0.00356 0.00356 0.00210 D12 -2.01964 0.00017 0.00000 0.00666 0.00665 -2.01299 D13 -2.16707 -0.00014 0.00000 0.00070 0.00070 -2.16637 D14 2.01694 -0.00014 0.00000 -0.00032 -0.00031 2.01664 D15 -0.00123 0.00001 0.00000 0.00279 0.00278 0.00155 D16 -1.14276 0.00060 0.00000 0.01739 0.01746 -1.12529 D17 -3.08062 0.00021 0.00000 -0.00294 -0.00280 -3.08342 D18 0.57772 0.00085 0.00000 0.04447 0.04438 0.62210 D19 1.62293 0.00045 0.00000 0.01160 0.01164 1.63457 D20 -0.31493 0.00006 0.00000 -0.00873 -0.00863 -0.32356 D21 -2.93978 0.00069 0.00000 0.03868 0.03855 -2.90123 D22 0.00190 -0.00009 0.00000 0.00228 0.00228 0.00418 D23 -2.17152 -0.00005 0.00000 0.00195 0.00199 -2.16953 D24 2.09487 -0.00008 0.00000 0.00451 0.00451 2.09937 D25 2.17523 -0.00004 0.00000 0.00498 0.00496 2.18019 D26 0.00181 0.00001 0.00000 0.00465 0.00467 0.00648 D27 -2.01499 -0.00002 0.00000 0.00721 0.00718 -2.00780 D28 -2.09114 -0.00001 0.00000 0.00205 0.00203 -2.08911 D29 2.01862 0.00004 0.00000 0.00172 0.00174 2.02037 D30 0.00182 0.00001 0.00000 0.00428 0.00426 0.00608 D31 1.14052 -0.00063 0.00000 -0.01809 -0.01815 1.12238 D32 -1.62329 -0.00056 0.00000 -0.01211 -0.01214 -1.63542 D33 3.07681 -0.00012 0.00000 0.00227 0.00212 3.07893 D34 0.31300 -0.00005 0.00000 0.00824 0.00813 0.32113 D35 -0.58096 -0.00077 0.00000 -0.04527 -0.04519 -0.62615 D36 2.93842 -0.00070 0.00000 -0.03929 -0.03918 2.89923 D37 -1.13950 0.00039 0.00000 0.01696 0.01698 -1.12252 D38 0.60682 -0.00042 0.00000 0.01143 0.01143 0.61825 D39 -3.07270 0.00016 0.00000 0.01445 0.01448 -3.05821 D40 1.62512 0.00024 0.00000 0.01014 0.01013 1.63525 D41 -2.91175 -0.00057 0.00000 0.00461 0.00458 -2.90717 D42 -0.30808 0.00001 0.00000 0.00763 0.00763 -0.30045 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.036524 0.001800 NO RMS Displacement 0.011433 0.001200 NO Predicted change in Energy=-1.132423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963049 2.679058 -0.051288 2 6 0 -1.237816 1.347103 0.193862 3 6 0 -1.173881 0.396479 -0.810779 4 6 0 -2.700867 0.970916 -2.147271 5 6 0 -3.240148 2.104969 -1.564668 6 6 0 -2.499785 3.260878 -1.405400 7 1 0 -3.289658 0.073890 -2.200869 8 1 0 -2.002833 1.092197 -2.955646 9 1 0 -1.446129 -0.620347 -0.595891 10 1 0 -0.417863 0.502538 -1.567542 11 1 0 -0.196902 2.928557 -0.762563 12 1 0 -1.098261 3.402281 0.731688 13 1 0 -1.835703 1.115356 1.057702 14 1 0 -4.095191 1.973230 -0.925010 15 1 0 -1.782113 3.526551 -2.160015 16 1 0 -2.925793 4.095744 -0.880144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381919 0.000000 3 C 2.414838 1.384586 0.000000 4 C 3.214172 2.786205 2.108999 0.000000 5 C 2.793757 2.770581 2.785094 1.384314 0.000000 6 C 2.129248 2.795128 3.211913 2.415519 1.381893 7 H 4.101306 3.400862 2.552043 1.074339 2.128964 8 H 3.469089 3.251097 2.402424 1.074909 2.119310 9 H 3.378761 2.130249 1.074350 2.552110 3.403583 10 H 2.708042 2.118527 1.074943 2.401577 3.245472 11 H 1.074776 2.121143 2.714449 3.466931 3.253154 12 H 1.074424 2.128965 3.379315 4.094910 3.397639 13 H 2.106311 1.075823 2.108557 3.322833 3.135063 14 H 3.327446 3.131853 3.321633 2.107770 1.075926 15 H 2.415749 3.253766 3.462332 2.715795 2.121603 16 H 2.558587 3.399674 4.093724 3.379460 2.128515 6 7 8 9 10 6 C 0.000000 7 H 3.378397 0.000000 8 H 2.711716 1.806254 0.000000 9 H 4.102365 2.540968 2.968361 0.000000 10 H 3.459644 2.971876 2.187844 1.806185 0.000000 11 H 2.413907 4.447807 3.382783 3.766041 2.565616 12 H 2.559573 4.947757 4.444230 4.250295 3.762700 13 H 3.333338 3.717112 4.016893 2.428745 3.045935 14 H 2.105737 2.425736 3.045926 3.721893 4.012297 15 H 1.074746 3.767656 2.570570 4.444787 3.369995 16 H 1.074420 4.248767 3.765749 4.950931 4.435467 11 12 13 14 15 11 H 0.000000 12 H 1.808217 0.000000 13 H 3.047413 2.424898 0.000000 14 H 4.016926 3.710582 3.126080 0.000000 15 H 2.196216 2.974062 4.021248 3.047683 0.000000 16 H 2.970353 2.533528 3.718367 2.423751 1.808330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068567 1.204153 0.176699 2 6 0 -1.385720 -0.004870 -0.412687 3 6 0 -1.050028 -1.210612 0.179405 4 6 0 1.058960 -1.205107 0.175453 5 6 0 1.384844 0.004865 -0.412844 6 6 0 1.060669 1.210408 0.179783 7 1 0 1.276320 -2.120207 -0.343729 8 1 0 1.101078 -1.282246 1.246764 9 1 0 -1.264606 -2.130181 -0.333020 10 1 0 -1.086761 -1.281449 1.251383 11 1 0 -1.102785 1.284115 1.247950 12 1 0 -1.273232 2.120085 -0.346337 13 1 0 -1.565358 -0.007005 -1.473404 14 1 0 1.560691 0.007030 -1.474300 15 1 0 1.093425 1.288308 1.251201 16 1 0 1.260277 2.128529 -0.341358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291607 3.8014906 2.3946723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1934515341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000098 -0.000236 -0.004841 Ang= -0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602756693 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002179447 -0.002968852 0.002279463 2 6 0.000945007 0.002449897 0.000612527 3 6 0.000653334 0.000069100 -0.001121556 4 6 0.001053516 -0.000343915 -0.000733589 5 6 0.000301552 0.002930665 0.000261746 6 6 -0.003559014 -0.000923334 -0.002470929 7 1 0.000030699 0.000085011 0.000287699 8 1 -0.000062090 -0.000079909 0.000144841 9 1 -0.000333585 0.000256289 0.000126463 10 1 -0.000129015 -0.000135951 0.000070900 11 1 -0.000784654 -0.000055501 -0.000356003 12 1 0.000159697 -0.000417906 -0.000010800 13 1 -0.000466177 -0.000027701 0.000231143 14 1 -0.000208884 -0.000069300 0.000377031 15 1 0.000327709 -0.000505800 0.000587333 16 1 -0.000107542 -0.000262792 -0.000286269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559014 RMS 0.001122616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036235 RMS 0.000585836 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13157 0.00575 0.01384 0.01556 0.01981 Eigenvalues --- 0.02253 0.04103 0.04974 0.05285 0.05725 Eigenvalues --- 0.06231 0.06425 0.06453 0.06642 0.07304 Eigenvalues --- 0.07855 0.08031 0.08274 0.08436 0.08669 Eigenvalues --- 0.09763 0.09961 0.14832 0.14933 0.15683 Eigenvalues --- 0.15996 0.19295 0.27282 0.34434 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34446 0.34456 Eigenvalues --- 0.34473 0.34598 0.35987 0.38395 0.40176 Eigenvalues --- 0.40791 0.471061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 1 0.62261 -0.56323 0.16617 -0.16447 -0.16189 R1 D39 D42 D6 D5 1 0.16124 -0.13357 -0.12733 0.12526 0.12511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04661 0.16124 -0.00292 -0.13157 2 R2 -0.55937 -0.56323 0.00001 0.00575 3 R3 0.00128 0.00077 0.00004 0.01384 4 R4 0.00224 0.00237 0.00045 0.01556 5 R5 -0.04984 -0.16189 0.00002 0.01981 6 R6 -0.00127 -0.00826 0.00018 0.02253 7 R7 0.62090 0.62261 -0.00004 0.04103 8 R8 -0.00524 -0.00142 0.00139 0.04974 9 R9 -0.00420 -0.00298 0.00000 0.05285 10 R10 -0.05250 -0.16447 0.00005 0.05725 11 R11 -0.00524 -0.00150 -0.00005 0.06231 12 R12 -0.00420 -0.00267 0.00049 0.06425 13 R13 0.04447 0.16617 -0.00036 0.06453 14 R14 -0.00127 -0.00618 0.00011 0.06642 15 R15 0.00128 0.00094 -0.00004 0.07304 16 R16 0.00224 0.00261 0.00000 0.07855 17 A1 0.11821 0.09843 -0.00038 0.08031 18 A2 -0.01238 -0.03280 0.00002 0.08274 19 A3 -0.04210 -0.02667 0.00017 0.08436 20 A4 -0.01546 0.01748 -0.00006 0.08669 21 A5 0.03619 0.02330 0.00085 0.09763 22 A6 -0.01932 -0.01403 -0.00032 0.09961 23 A7 -0.00110 0.01339 0.00071 0.14832 24 A8 -0.00791 -0.00267 0.00010 0.14933 25 A9 0.00403 -0.00998 0.00208 0.15683 26 A10 -0.08712 -0.09632 -0.00057 0.15996 27 A11 0.03771 0.03666 0.00014 0.19295 28 A12 0.01779 0.01713 -0.00052 0.27282 29 A13 -0.03342 0.01049 -0.00002 0.34434 30 A14 -0.01968 -0.03005 0.00000 0.34437 31 A15 0.02158 0.00962 0.00000 0.34437 32 A16 -0.09748 -0.10474 -0.00002 0.34442 33 A17 -0.01918 0.02008 0.00000 0.34442 34 A18 -0.02435 -0.03350 -0.00015 0.34446 35 A19 0.03441 0.03170 -0.00009 0.34456 36 A20 0.02053 0.02347 -0.00067 0.34473 37 A21 0.02286 0.00991 -0.00001 0.34598 38 A22 -0.00634 0.00934 0.00111 0.35987 39 A23 0.00623 -0.01079 -0.00013 0.38395 40 A24 -0.00543 0.00442 0.00151 0.40176 41 A25 0.14387 0.10670 -0.00129 0.40791 42 A26 -0.02412 0.01753 -0.00265 0.47106 43 A27 0.02858 0.02346 0.000001000.00000 44 A28 -0.01340 -0.03079 0.000001000.00000 45 A29 -0.04494 -0.03291 0.000001000.00000 46 A30 -0.02088 -0.01394 0.000001000.00000 47 D1 0.01829 0.03970 0.000001000.00000 48 D2 0.03208 0.03986 0.000001000.00000 49 D3 -0.03006 -0.02913 0.000001000.00000 50 D4 -0.01628 -0.02898 0.000001000.00000 51 D5 0.12628 0.12511 0.000001000.00000 52 D6 0.14006 0.12526 0.000001000.00000 53 D7 -0.00076 0.00016 0.000001000.00000 54 D8 -0.00507 0.00828 0.000001000.00000 55 D9 0.01821 0.01563 0.000001000.00000 56 D10 0.00240 -0.01172 0.000001000.00000 57 D11 -0.00190 -0.00360 0.000001000.00000 58 D12 0.02138 0.00376 0.000001000.00000 59 D13 -0.01641 -0.01924 0.000001000.00000 60 D14 -0.02071 -0.01112 0.000001000.00000 61 D15 0.00257 -0.00376 0.000001000.00000 62 D16 0.08921 0.06184 0.000001000.00000 63 D17 0.17439 0.09910 0.000001000.00000 64 D18 0.02033 -0.02506 0.000001000.00000 65 D19 0.07294 0.06321 0.000001000.00000 66 D20 0.15811 0.10047 0.000001000.00000 67 D21 0.00405 -0.02369 0.000001000.00000 68 D22 -0.00315 -0.00644 0.000001000.00000 69 D23 0.00780 -0.00669 0.000001000.00000 70 D24 -0.00713 -0.01148 0.000001000.00000 71 D25 -0.01257 -0.00150 0.000001000.00000 72 D26 -0.00162 -0.00175 0.000001000.00000 73 D27 -0.01655 -0.00654 0.000001000.00000 74 D28 0.00026 0.00251 0.000001000.00000 75 D29 0.01121 0.00226 0.000001000.00000 76 D30 -0.00372 -0.00253 0.000001000.00000 77 D31 -0.10060 -0.05764 0.000001000.00000 78 D32 -0.08337 -0.06706 0.000001000.00000 79 D33 -0.17668 -0.09112 0.000001000.00000 80 D34 -0.15945 -0.10054 0.000001000.00000 81 D35 -0.02070 0.03645 0.000001000.00000 82 D36 -0.00347 0.02703 0.000001000.00000 83 D37 -0.01679 -0.04536 0.000001000.00000 84 D38 0.03651 0.02935 0.000001000.00000 85 D39 -0.13166 -0.13357 0.000001000.00000 86 D40 -0.03158 -0.03911 0.000001000.00000 87 D41 0.02171 0.03559 0.000001000.00000 88 D42 -0.14646 -0.12733 0.000001000.00000 RFO step: Lambda0=6.483986509D-05 Lambda=-1.33010831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464249 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00264 0.00000 -0.00061 -0.00061 2.61084 R2 4.02369 0.00304 0.00000 0.01006 0.01006 4.03376 R3 2.03103 -0.00034 0.00000 -0.00083 -0.00083 2.03020 R4 2.03037 -0.00031 0.00000 -0.00080 -0.00080 2.02957 R5 2.61649 0.00053 0.00000 -0.00344 -0.00344 2.61305 R6 2.03301 0.00045 0.00000 0.00159 0.00159 2.03460 R7 3.98543 -0.00004 0.00000 0.03094 0.03094 4.01637 R8 2.03023 -0.00013 0.00000 -0.00061 -0.00061 2.02962 R9 2.03135 -0.00015 0.00000 -0.00083 -0.00083 2.03052 R10 2.61597 0.00080 0.00000 -0.00277 -0.00277 2.61320 R11 2.03021 -0.00010 0.00000 -0.00056 -0.00056 2.02965 R12 2.03128 -0.00016 0.00000 -0.00080 -0.00080 2.03048 R13 2.61140 -0.00275 0.00000 -0.00087 -0.00087 2.61053 R14 2.03321 0.00040 0.00000 0.00144 0.00144 2.03465 R15 2.03098 -0.00032 0.00000 -0.00078 -0.00078 2.03020 R16 2.03036 -0.00030 0.00000 -0.00077 -0.00077 2.02959 A1 1.80564 0.00016 0.00000 0.00114 0.00113 1.80677 A2 2.07474 0.00009 0.00000 -0.00092 -0.00092 2.07382 A3 2.08804 -0.00015 0.00000 -0.00014 -0.00014 2.08790 A4 1.60098 -0.00058 0.00000 -0.00331 -0.00331 1.59767 A5 1.76062 0.00022 0.00000 0.00224 0.00224 1.76286 A6 1.99953 0.00017 0.00000 0.00096 0.00096 2.00049 A7 2.12217 -0.00076 0.00000 -0.00401 -0.00402 2.11815 A8 2.04943 0.00027 0.00000 0.00204 0.00204 2.05147 A9 2.04922 0.00041 0.00000 0.00142 0.00143 2.05065 A10 1.81252 0.00045 0.00000 -0.00316 -0.00317 1.80935 A11 2.08631 -0.00024 0.00000 -0.00001 -0.00005 2.08626 A12 2.06639 0.00012 0.00000 0.00409 0.00407 2.07046 A13 1.77324 -0.00024 0.00000 -0.00665 -0.00665 1.76660 A14 1.60702 -0.00019 0.00000 -0.00195 -0.00194 1.60507 A15 1.99590 0.00011 0.00000 0.00249 0.00247 1.99837 A16 1.81161 0.00045 0.00000 -0.00243 -0.00244 1.80917 A17 1.77318 -0.00021 0.00000 -0.00622 -0.00621 1.76696 A18 1.60793 -0.00023 0.00000 -0.00305 -0.00305 1.60489 A19 2.08461 -0.00021 0.00000 0.00050 0.00047 2.08509 A20 2.06809 0.00011 0.00000 0.00360 0.00358 2.07168 A21 1.99609 0.00010 0.00000 0.00234 0.00231 1.99840 A22 2.12356 -0.00079 0.00000 -0.00468 -0.00469 2.11887 A23 2.04822 0.00043 0.00000 0.00236 0.00236 2.05058 A24 2.04842 0.00028 0.00000 0.00224 0.00224 2.05066 A25 1.80432 0.00015 0.00000 0.00105 0.00104 1.80535 A26 1.60294 -0.00063 0.00000 -0.00375 -0.00375 1.59919 A27 1.75950 0.00026 0.00000 0.00278 0.00278 1.76228 A28 2.07557 0.00008 0.00000 -0.00138 -0.00138 2.07419 A29 2.08735 -0.00014 0.00000 0.00036 0.00036 2.08771 A30 1.99977 0.00016 0.00000 0.00087 0.00087 2.00064 D1 1.11802 -0.00022 0.00000 0.00520 0.00521 1.12323 D2 -1.64180 -0.00009 0.00000 0.00644 0.00645 -1.63535 D3 -0.62093 0.00035 0.00000 0.00877 0.00877 -0.61216 D4 2.90243 0.00048 0.00000 0.01001 0.01001 2.91245 D5 3.05637 0.00009 0.00000 0.00872 0.00872 3.06509 D6 0.29655 0.00022 0.00000 0.00996 0.00996 0.30651 D7 0.00331 0.00000 0.00000 0.00057 0.00057 0.00388 D8 -2.09687 0.00007 0.00000 0.00293 0.00293 -2.09395 D9 2.17122 0.00001 0.00000 0.00254 0.00254 2.17377 D10 2.10228 -0.00005 0.00000 -0.00117 -0.00117 2.10111 D11 0.00210 0.00002 0.00000 0.00119 0.00119 0.00329 D12 -2.01299 -0.00004 0.00000 0.00080 0.00080 -2.01219 D13 -2.16637 0.00001 0.00000 -0.00067 -0.00067 -2.16704 D14 2.01664 0.00009 0.00000 0.00169 0.00169 2.01833 D15 0.00155 0.00003 0.00000 0.00130 0.00131 0.00285 D16 -1.12529 0.00011 0.00000 -0.00328 -0.00327 -1.12856 D17 -3.08342 0.00021 0.00000 0.00730 0.00731 -3.07611 D18 0.62210 0.00019 0.00000 -0.00605 -0.00606 0.61604 D19 1.63457 -0.00005 0.00000 -0.00439 -0.00438 1.63020 D20 -0.32356 0.00005 0.00000 0.00619 0.00620 -0.31735 D21 -2.90123 0.00003 0.00000 -0.00716 -0.00717 -2.90839 D22 0.00418 0.00000 0.00000 -0.00004 -0.00004 0.00415 D23 -2.16953 0.00014 0.00000 0.00316 0.00315 -2.16638 D24 2.09937 0.00012 0.00000 0.00235 0.00234 2.10171 D25 2.18019 -0.00018 0.00000 -0.00431 -0.00430 2.17589 D26 0.00648 -0.00004 0.00000 -0.00112 -0.00112 0.00537 D27 -2.00780 -0.00006 0.00000 -0.00193 -0.00192 -2.00973 D28 -2.08911 -0.00015 0.00000 -0.00313 -0.00313 -2.09224 D29 2.02037 -0.00001 0.00000 0.00006 0.00006 2.02042 D30 0.00608 -0.00002 0.00000 -0.00075 -0.00075 0.00533 D31 1.12238 -0.00013 0.00000 0.00328 0.00327 1.12565 D32 -1.63542 0.00003 0.00000 0.00298 0.00297 -1.63245 D33 3.07893 -0.00017 0.00000 -0.00596 -0.00597 3.07296 D34 0.32113 -0.00001 0.00000 -0.00627 -0.00627 0.31485 D35 -0.62615 -0.00015 0.00000 0.00711 0.00712 -0.61903 D36 2.89923 0.00001 0.00000 0.00681 0.00682 2.90605 D37 -1.12252 0.00032 0.00000 -0.00522 -0.00522 -1.12774 D38 0.61825 -0.00031 0.00000 -0.00952 -0.00952 0.60873 D39 -3.05821 -0.00004 0.00000 -0.00958 -0.00958 -3.06779 D40 1.63525 0.00019 0.00000 -0.00489 -0.00489 1.63035 D41 -2.90717 -0.00044 0.00000 -0.00919 -0.00919 -2.91636 D42 -0.30045 -0.00017 0.00000 -0.00925 -0.00925 -0.30970 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.014666 0.001800 NO RMS Displacement 0.004646 0.001200 NO Predicted change in Energy=-3.417118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961589 2.676648 -0.049905 2 6 0 -1.236297 1.345508 0.197901 3 6 0 -1.166120 0.397225 -0.806031 4 6 0 -2.705396 0.976287 -2.152326 5 6 0 -3.245098 2.105848 -1.564893 6 6 0 -2.502365 3.259900 -1.407190 7 1 0 -3.289459 0.076310 -2.202121 8 1 0 -2.005243 1.098254 -2.958196 9 1 0 -1.444123 -0.618551 -0.595208 10 1 0 -0.412018 0.504655 -1.563890 11 1 0 -0.198475 2.923648 -0.764642 12 1 0 -1.092878 3.400484 0.732592 13 1 0 -1.838875 1.113555 1.059473 14 1 0 -4.098504 1.972261 -0.922155 15 1 0 -1.782266 3.519819 -2.160912 16 1 0 -2.927284 4.097548 -0.886333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.410254 1.382767 0.000000 4 C 3.217494 2.796094 2.125370 0.000000 5 C 2.799181 2.778640 2.795964 1.382846 0.000000 6 C 2.134572 2.800740 3.215875 2.410672 1.381433 7 H 4.100338 3.403887 2.561372 1.074043 2.127688 8 H 3.469682 3.257815 2.413997 1.074484 2.119854 9 H 3.374689 2.128318 1.074027 2.561042 3.406780 10 H 2.704021 2.119050 1.074505 2.414183 3.254253 11 H 1.074337 2.119926 2.705709 3.464467 3.254398 12 H 1.074000 2.128237 3.375246 4.098744 3.403906 13 H 2.107987 1.076666 2.108515 3.329468 3.138377 14 H 3.331248 3.136809 3.330630 2.108562 1.076689 15 H 2.416775 3.254183 3.459180 2.705882 2.120007 16 H 2.565643 3.407157 4.098845 3.375535 2.127984 6 7 8 9 10 6 C 0.000000 7 H 3.374416 0.000000 8 H 2.706560 1.806995 0.000000 9 H 4.101411 2.543672 2.974220 0.000000 10 H 3.462005 2.978336 2.198821 1.806980 0.000000 11 H 2.415335 4.441606 3.377596 3.758659 2.556545 12 H 2.566143 4.948500 4.444614 4.247242 3.758087 13 H 3.336383 3.717267 4.021141 2.427754 3.047739 14 H 2.107352 2.426417 3.048129 3.723565 4.019436 15 H 1.074336 3.759134 2.559171 4.437553 3.365297 16 H 1.074011 4.246507 3.760125 4.952384 4.437851 11 12 13 14 15 11 H 0.000000 12 H 1.808048 0.000000 13 H 3.048728 2.427635 0.000000 14 H 4.017483 3.716423 3.125724 0.000000 15 H 2.193943 2.976888 4.020472 3.048674 0.000000 16 H 2.973087 2.543986 3.724918 2.426908 1.808145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068273 1.204566 0.177057 2 6 0 -1.389632 -0.001691 -0.414954 3 6 0 -1.061365 -1.205676 0.180616 4 6 0 1.064001 -1.204930 0.176689 5 6 0 1.389006 0.001867 -0.415152 6 6 0 1.066296 1.205737 0.180595 7 1 0 1.272705 -2.121414 -0.342992 8 1 0 1.102629 -1.281290 1.247760 9 1 0 -1.270946 -2.125131 -0.333397 10 1 0 -1.096182 -1.276352 1.252228 11 1 0 -1.098958 1.280188 1.248290 12 1 0 -1.272925 2.122101 -0.342293 13 1 0 -1.564135 -0.003970 -1.477383 14 1 0 1.561580 0.003672 -1.477919 15 1 0 1.094980 1.277867 1.252123 16 1 0 1.271050 2.125086 -0.335519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398780 3.7743385 2.3887354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0322212874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000140 0.000097 0.001195 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602786587 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085194 -0.001070833 0.001693910 2 6 -0.000265158 0.001632645 -0.000326221 3 6 0.000062584 -0.000834123 -0.000431351 4 6 0.000009096 -0.000883422 -0.000295548 5 6 0.000957115 0.001139870 0.000656638 6 6 -0.002076481 0.000111288 -0.000949486 7 1 0.000020729 -0.000118480 0.000044546 8 1 0.000233722 -0.000007942 0.000200224 9 1 -0.000153411 -0.000046529 -0.000009422 10 1 -0.000196281 0.000081683 -0.000204641 11 1 -0.000279191 0.000007586 -0.000239956 12 1 0.000008693 -0.000007293 0.000039221 13 1 0.000225887 0.000092896 -0.000142988 14 1 0.000137303 0.000086659 -0.000254861 15 1 0.000218269 -0.000191975 0.000190961 16 1 0.000011931 0.000007971 0.000028975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076481 RMS 0.000617733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177792 RMS 0.000286867 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10450 0.00531 0.00761 0.01400 0.01985 Eigenvalues --- 0.02382 0.04007 0.04108 0.05276 0.05931 Eigenvalues --- 0.06243 0.06423 0.06457 0.06620 0.07365 Eigenvalues --- 0.07856 0.08014 0.08277 0.08403 0.08667 Eigenvalues --- 0.09790 0.10032 0.14857 0.14922 0.15884 Eigenvalues --- 0.16032 0.19253 0.27733 0.34433 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34443 0.34455 Eigenvalues --- 0.34485 0.34598 0.36260 0.38429 0.39982 Eigenvalues --- 0.40708 0.468591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.60627 -0.57749 -0.15953 0.15491 -0.15272 R5 D5 D39 A16 A25 1 0.15083 -0.11593 0.11009 0.10895 -0.10695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04675 -0.15272 0.00153 -0.10450 2 R2 -0.55668 0.60627 -0.00030 0.00531 3 R3 0.00133 -0.00141 0.00054 0.00761 4 R4 0.00229 -0.00376 -0.00007 0.01400 5 R5 -0.04984 0.15083 -0.00002 0.01985 6 R6 -0.00114 0.01430 -0.00026 0.02382 7 R7 0.62382 -0.57749 0.00022 0.04007 8 R8 -0.00517 -0.00044 0.00001 0.04108 9 R9 -0.00414 0.00246 0.00001 0.05276 10 R10 -0.05246 0.15491 -0.00020 0.05931 11 R11 -0.00517 -0.00037 -0.00003 0.06243 12 R12 -0.00414 0.00235 0.00021 0.06423 13 R13 0.04459 -0.15953 -0.00027 0.06457 14 R14 -0.00114 0.01212 0.00003 0.06620 15 R15 0.00133 -0.00162 0.00022 0.07365 16 R16 0.00229 -0.00387 0.00000 0.07856 17 A1 0.11737 -0.09535 -0.00015 0.08014 18 A2 -0.01230 0.03258 0.00001 0.08277 19 A3 -0.04228 0.03271 -0.00002 0.08403 20 A4 -0.01441 -0.04419 -0.00002 0.08667 21 A5 0.03603 -0.01992 0.00009 0.09790 22 A6 -0.01922 0.01787 -0.00026 0.10032 23 A7 -0.00099 -0.03320 -0.00007 0.14857 24 A8 -0.00790 0.01291 0.00000 0.14922 25 A9 0.00418 0.01248 0.00007 0.15884 26 A10 -0.08805 0.09787 0.00006 0.16032 27 A11 0.03682 -0.04842 0.00002 0.19253 28 A12 0.01737 -0.00405 0.00116 0.27733 29 A13 -0.03335 -0.03375 0.00009 0.34433 30 A14 -0.01885 0.05247 0.00000 0.34437 31 A15 0.02117 -0.00864 0.00000 0.34437 32 A16 -0.09842 0.10895 -0.00001 0.34442 33 A17 -0.01892 -0.04038 -0.00002 0.34442 34 A18 -0.02367 0.05140 -0.00006 0.34443 35 A19 0.03357 -0.04187 0.00000 0.34455 36 A20 0.02006 -0.01174 0.00003 0.34485 37 A21 0.02247 -0.01004 -0.00002 0.34598 38 A22 -0.00629 -0.03319 -0.00061 0.36260 39 A23 0.00646 0.01919 -0.00001 0.38429 40 A24 -0.00540 0.00695 0.00133 0.39982 41 A25 0.14321 -0.10695 -0.00037 0.40708 42 A26 -0.02308 -0.04244 -0.00067 0.46859 43 A27 0.02832 -0.01889 0.000001000.00000 44 A28 -0.01327 0.02698 0.000001000.00000 45 A29 -0.04521 0.04268 0.000001000.00000 46 A30 -0.02081 0.01773 0.000001000.00000 47 D1 0.02077 -0.03967 0.000001000.00000 48 D2 0.03364 -0.02001 0.000001000.00000 49 D3 -0.02812 0.05897 0.000001000.00000 50 D4 -0.01525 0.07864 0.000001000.00000 51 D5 0.12802 -0.11593 0.000001000.00000 52 D6 0.14089 -0.09626 0.000001000.00000 53 D7 -0.00082 0.01202 0.000001000.00000 54 D8 -0.00485 0.01472 0.000001000.00000 55 D9 0.01827 0.00855 0.000001000.00000 56 D10 0.00217 0.01672 0.000001000.00000 57 D11 -0.00185 0.01942 0.000001000.00000 58 D12 0.02126 0.01325 0.000001000.00000 59 D13 -0.01643 0.02254 0.000001000.00000 60 D14 -0.02045 0.02524 0.000001000.00000 61 D15 0.00266 0.01907 0.000001000.00000 62 D16 0.08756 -0.07064 0.000001000.00000 63 D17 0.17341 -0.07407 0.000001000.00000 64 D18 0.01853 0.04881 0.000001000.00000 65 D19 0.07216 -0.09020 0.000001000.00000 66 D20 0.15801 -0.09362 0.000001000.00000 67 D21 0.00313 0.02925 0.000001000.00000 68 D22 -0.00324 0.01219 0.000001000.00000 69 D23 0.00780 0.03156 0.000001000.00000 70 D24 -0.00720 0.03508 0.000001000.00000 71 D25 -0.01271 -0.01609 0.000001000.00000 72 D26 -0.00167 0.00328 0.000001000.00000 73 D27 -0.01667 0.00680 0.000001000.00000 74 D28 0.00019 -0.01706 0.000001000.00000 75 D29 0.01123 0.00231 0.000001000.00000 76 D30 -0.00377 0.00583 0.000001000.00000 77 D31 -0.09908 0.06538 0.000001000.00000 78 D32 -0.08277 0.08392 0.000001000.00000 79 D33 -0.17565 0.07141 0.000001000.00000 80 D34 -0.15934 0.08995 0.000001000.00000 81 D35 -0.01887 -0.05699 0.000001000.00000 82 D36 -0.00256 -0.03846 0.000001000.00000 83 D37 -0.01922 0.03181 0.000001000.00000 84 D38 0.03457 -0.07364 0.000001000.00000 85 D39 -0.13349 0.11009 0.000001000.00000 86 D40 -0.03305 0.01584 0.000001000.00000 87 D41 0.02074 -0.08962 0.000001000.00000 88 D42 -0.14732 0.09412 0.000001000.00000 RFO step: Lambda0=2.232219902D-05 Lambda=-7.45737734D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00579495 RMS(Int)= 0.00006587 Iteration 2 RMS(Cart)= 0.00007113 RMS(Int)= 0.00004482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00088 0.00000 0.00033 0.00034 2.61117 R2 4.03376 0.00118 0.00000 0.01834 0.01834 4.05210 R3 2.03020 -0.00004 0.00000 -0.00004 -0.00004 2.03017 R4 2.02957 0.00002 0.00000 0.00011 0.00011 2.02968 R5 2.61305 0.00087 0.00000 -0.00107 -0.00107 2.61198 R6 2.03460 -0.00026 0.00000 -0.00134 -0.00134 2.03326 R7 4.01637 -0.00055 0.00000 0.03336 0.03335 4.04972 R8 2.02962 0.00008 0.00000 0.00001 0.00001 2.02962 R9 2.03052 0.00001 0.00000 -0.00077 -0.00077 2.02975 R10 2.61320 0.00082 0.00000 -0.00144 -0.00144 2.61176 R11 2.02965 0.00009 0.00000 -0.00004 -0.00004 2.02961 R12 2.03048 0.00000 0.00000 -0.00078 -0.00078 2.02970 R13 2.61053 -0.00084 0.00000 0.00061 0.00061 2.61114 R14 2.03465 -0.00027 0.00000 -0.00142 -0.00142 2.03323 R15 2.03020 -0.00003 0.00000 -0.00001 -0.00001 2.03019 R16 2.02959 0.00002 0.00000 0.00008 0.00008 2.02966 A1 1.80677 -0.00026 0.00000 -0.00820 -0.00817 1.79860 A2 2.07382 0.00006 0.00000 -0.00039 -0.00042 2.07339 A3 2.08790 0.00004 0.00000 0.00267 0.00266 2.09056 A4 1.59767 -0.00022 0.00000 -0.00136 -0.00137 1.59630 A5 1.76286 0.00022 0.00000 0.00156 0.00156 1.76442 A6 2.00049 0.00004 0.00000 0.00194 0.00194 2.00243 A7 2.11815 0.00072 0.00000 0.00735 0.00733 2.12548 A8 2.05147 -0.00039 0.00000 -0.00200 -0.00202 2.04945 A9 2.05065 -0.00027 0.00000 -0.00157 -0.00160 2.04905 A10 1.80935 -0.00005 0.00000 -0.01111 -0.01109 1.79826 A11 2.08626 0.00004 0.00000 0.00441 0.00425 2.09051 A12 2.07046 0.00006 0.00000 0.00579 0.00562 2.07608 A13 1.76660 -0.00001 0.00000 -0.00857 -0.00857 1.75803 A14 1.60507 -0.00020 0.00000 -0.00969 -0.00965 1.59542 A15 1.99837 0.00003 0.00000 0.00547 0.00532 2.00369 A16 1.80917 -0.00006 0.00000 -0.00984 -0.00983 1.79934 A17 1.76696 0.00003 0.00000 -0.00792 -0.00789 1.75907 A18 1.60489 -0.00022 0.00000 -0.01101 -0.01100 1.59389 A19 2.08509 0.00004 0.00000 0.00602 0.00588 2.09097 A20 2.07168 0.00006 0.00000 0.00380 0.00364 2.07531 A21 1.99840 0.00003 0.00000 0.00536 0.00521 2.00361 A22 2.11887 0.00072 0.00000 0.00578 0.00576 2.12463 A23 2.05058 -0.00032 0.00000 -0.00055 -0.00058 2.05000 A24 2.05066 -0.00034 0.00000 -0.00069 -0.00072 2.04994 A25 1.80535 -0.00021 0.00000 -0.00716 -0.00715 1.79820 A26 1.59919 -0.00023 0.00000 -0.00270 -0.00273 1.59646 A27 1.76228 0.00018 0.00000 0.00182 0.00183 1.76412 A28 2.07419 0.00003 0.00000 -0.00213 -0.00216 2.07203 A29 2.08771 0.00007 0.00000 0.00449 0.00448 2.09219 A30 2.00064 0.00004 0.00000 0.00172 0.00172 2.00236 D1 1.12323 -0.00012 0.00000 0.01583 0.01584 1.13907 D2 -1.63535 -0.00022 0.00000 0.00524 0.00524 -1.63011 D3 -0.61216 0.00027 0.00000 0.02247 0.02247 -0.58968 D4 2.91245 0.00017 0.00000 0.01188 0.01188 2.92433 D5 3.06509 -0.00002 0.00000 0.01329 0.01329 3.07838 D6 0.30651 -0.00011 0.00000 0.00270 0.00270 0.30920 D7 0.00388 -0.00003 0.00000 0.00122 0.00122 0.00510 D8 -2.09395 0.00005 0.00000 0.00546 0.00545 -2.08850 D9 2.17377 0.00004 0.00000 0.00408 0.00408 2.17785 D10 2.10111 -0.00007 0.00000 -0.00099 -0.00098 2.10013 D11 0.00329 0.00001 0.00000 0.00325 0.00325 0.00654 D12 -2.01219 0.00000 0.00000 0.00188 0.00188 -2.01030 D13 -2.16704 -0.00006 0.00000 0.00088 0.00089 -2.16615 D14 2.01833 0.00002 0.00000 0.00512 0.00511 2.02344 D15 0.00285 0.00001 0.00000 0.00375 0.00375 0.00660 D16 -1.12856 0.00004 0.00000 -0.01504 -0.01504 -1.14360 D17 -3.07611 0.00007 0.00000 0.00135 0.00139 -3.07472 D18 0.61604 -0.00021 0.00000 -0.03121 -0.03126 0.58477 D19 1.63020 0.00011 0.00000 -0.00454 -0.00454 1.62565 D20 -0.31735 0.00014 0.00000 0.01185 0.01189 -0.30546 D21 -2.90839 -0.00014 0.00000 -0.02071 -0.02076 -2.92916 D22 0.00415 -0.00002 0.00000 -0.00001 -0.00002 0.00412 D23 -2.16638 -0.00004 0.00000 0.00073 0.00072 -2.16565 D24 2.10171 -0.00003 0.00000 -0.00113 -0.00112 2.10059 D25 2.17589 0.00000 0.00000 -0.00334 -0.00334 2.17255 D26 0.00537 -0.00003 0.00000 -0.00260 -0.00259 0.00277 D27 -2.00973 -0.00001 0.00000 -0.00446 -0.00444 -2.01417 D28 -2.09224 -0.00001 0.00000 -0.00114 -0.00116 -2.09340 D29 2.02042 -0.00004 0.00000 -0.00039 -0.00041 2.02001 D30 0.00533 -0.00003 0.00000 -0.00226 -0.00226 0.00307 D31 1.12565 -0.00007 0.00000 0.01411 0.01411 1.13977 D32 -1.63245 -0.00014 0.00000 0.00107 0.00108 -1.63138 D33 3.07296 -0.00006 0.00000 0.00023 0.00018 3.07314 D34 0.31485 -0.00013 0.00000 -0.01280 -0.01285 0.30200 D35 -0.61903 0.00020 0.00000 0.03180 0.03184 -0.58719 D36 2.90605 0.00013 0.00000 0.01876 0.01880 2.92485 D37 -1.12774 0.00016 0.00000 -0.01615 -0.01616 -1.14390 D38 0.60873 -0.00023 0.00000 -0.02436 -0.02436 0.58437 D39 -3.06779 0.00006 0.00000 -0.01553 -0.01553 -3.08332 D40 1.63035 0.00024 0.00000 -0.00309 -0.00309 1.62726 D41 -2.91636 -0.00016 0.00000 -0.01130 -0.01129 -2.92766 D42 -0.30970 0.00013 0.00000 -0.00247 -0.00246 -0.31216 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.021182 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-2.663606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957756 2.677960 -0.045715 2 6 0 -1.240466 1.346984 0.194862 3 6 0 -1.158249 0.393502 -0.802432 4 6 0 -2.711462 0.977438 -2.158559 5 6 0 -3.242831 2.104009 -1.559698 6 6 0 -2.505896 3.263101 -1.409092 7 1 0 -3.289738 0.073483 -2.203133 8 1 0 -2.003107 1.098903 -2.956750 9 1 0 -1.444403 -0.620819 -0.595528 10 1 0 -0.412333 0.504153 -1.567316 11 1 0 -0.195923 2.923896 -0.762154 12 1 0 -1.088111 3.401074 0.737688 13 1 0 -1.850084 1.116745 1.051038 14 1 0 -4.091624 1.968263 -0.912579 15 1 0 -1.784012 3.517485 -2.162988 16 1 0 -2.929996 4.103223 -0.891481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381774 0.000000 3 C 2.414864 1.382203 0.000000 4 C 3.229764 2.799819 2.143019 0.000000 5 C 2.800560 2.767857 2.800851 1.382082 0.000000 6 C 2.144277 2.800979 3.227814 2.414169 1.381756 7 H 4.108029 3.401721 2.570529 1.074023 2.130551 8 H 3.472796 3.252050 2.419186 1.074071 2.121063 9 H 3.379506 2.130389 1.074030 2.569617 3.404212 10 H 2.708910 2.121660 1.074096 2.420653 3.251356 11 H 1.074317 2.119811 2.707506 3.473699 3.254526 12 H 1.074061 2.130060 3.379701 4.110661 3.406344 13 H 2.106302 1.075956 2.106435 3.326093 3.119355 14 H 3.328101 3.121140 3.331170 2.106905 1.075937 15 H 2.422880 3.250534 3.464385 2.704075 2.118968 16 H 2.576126 3.410499 4.112061 3.379908 2.131017 6 7 8 9 10 6 C 0.000000 7 H 3.379138 0.000000 8 H 2.707729 1.809653 0.000000 9 H 4.107735 2.543956 2.974049 0.000000 10 H 3.466963 2.978121 2.194270 1.809725 0.000000 11 H 2.422718 4.446681 3.378279 3.761844 2.559350 12 H 2.576396 4.956658 4.448155 4.252062 3.763226 13 H 3.330041 3.708184 4.010748 2.427939 3.049291 14 H 2.106577 2.428733 3.048988 3.716403 4.013662 15 H 1.074331 3.758986 2.554917 4.438223 3.364000 16 H 1.074052 4.253076 3.761701 4.960962 4.443949 11 12 13 14 15 11 H 0.000000 12 H 1.809205 0.000000 13 H 3.047902 2.428363 0.000000 14 H 4.014019 3.714488 3.099254 0.000000 15 H 2.199252 2.985256 4.012216 3.047735 0.000000 16 H 2.980384 2.557293 3.722719 2.430613 1.809171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074246 1.206347 0.176877 2 6 0 -1.383906 -0.002617 -0.416265 3 6 0 -1.069511 -1.208508 0.181620 4 6 0 1.073502 -1.205820 0.177395 5 6 0 1.383946 0.002903 -0.416544 6 6 0 1.070025 1.208344 0.181466 7 1 0 1.274644 -2.123570 -0.342990 8 1 0 1.100509 -1.280066 1.248556 9 1 0 -1.269296 -2.128388 -0.335533 10 1 0 -1.093756 -1.279528 1.253091 11 1 0 -1.104001 1.279797 1.248267 12 1 0 -1.280653 2.123654 -0.342306 13 1 0 -1.548695 -0.005157 -1.479524 14 1 0 1.550542 0.005035 -1.479503 15 1 0 1.095239 1.274841 1.253440 16 1 0 1.276607 2.129487 -0.330789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5262972 3.7644999 2.3822535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216848737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000189 -0.000356 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602758129 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343017 -0.000771689 -0.000439243 2 6 0.001508579 -0.000492183 -0.000348835 3 6 -0.000972520 0.001195547 0.000610273 4 6 0.000157274 0.000752523 0.001288465 5 6 -0.000098975 0.000274739 -0.001591349 6 6 0.000147437 -0.001026686 -0.000095975 7 1 -0.000150802 0.000335875 -0.000086668 8 1 -0.000234917 0.000063409 -0.000291781 9 1 0.000216865 0.000187817 0.000199798 10 1 0.000316802 -0.000099845 0.000228504 11 1 0.000033925 0.000109250 0.000101498 12 1 -0.000193820 -0.000220159 -0.000094346 13 1 0.000138820 -0.000178641 0.000413059 14 1 -0.000426933 0.000027878 -0.000073068 15 1 -0.000071250 0.000229770 0.000010280 16 1 -0.000027468 -0.000387606 0.000169386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591349 RMS 0.000532009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475811 RMS 0.000351691 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 --- -0.11030 0.00709 0.01246 0.01645 0.01978 Eigenvalues --- 0.02156 0.03641 0.04061 0.05254 0.05905 Eigenvalues --- 0.06271 0.06398 0.06518 0.06587 0.07454 Eigenvalues --- 0.07857 0.08067 0.08259 0.08324 0.08665 Eigenvalues --- 0.09716 0.10034 0.14946 0.14991 0.15810 Eigenvalues --- 0.16414 0.19202 0.26775 0.34430 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34444 0.34450 Eigenvalues --- 0.34502 0.34598 0.36136 0.38423 0.39976 Eigenvalues --- 0.40722 0.469511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.59232 -0.56187 -0.16371 -0.15664 0.15613 R5 D5 D41 D38 A16 1 0.15157 -0.11228 -0.11193 -0.10736 0.10734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04692 -0.15664 -0.00022 -0.11030 2 R2 -0.55455 0.59232 -0.00010 0.00709 3 R3 0.00138 -0.00212 -0.00029 0.01246 4 R4 0.00235 -0.00386 -0.00059 0.01645 5 R5 -0.04979 0.15157 -0.00009 0.01978 6 R6 -0.00114 0.01211 0.00012 0.02156 7 R7 0.62632 -0.56187 0.00031 0.03641 8 R8 -0.00511 0.00095 -0.00001 0.04061 9 R9 -0.00411 0.00559 -0.00001 0.05254 10 R10 -0.05244 0.15613 0.00066 0.05905 11 R11 -0.00511 0.00121 -0.00004 0.06271 12 R12 -0.00411 0.00520 -0.00015 0.06398 13 R13 0.04473 -0.16371 0.00035 0.06518 14 R14 -0.00114 0.00989 -0.00017 0.06587 15 R15 0.00139 -0.00228 -0.00005 0.07454 16 R16 0.00235 -0.00414 -0.00004 0.07857 17 A1 0.11637 -0.09098 0.00020 0.08067 18 A2 -0.01180 0.03476 0.00003 0.08259 19 A3 -0.04163 0.03468 -0.00039 0.08324 20 A4 -0.01382 -0.08063 0.00001 0.08665 21 A5 0.03603 -0.00225 0.00010 0.09716 22 A6 -0.01887 0.01866 0.00009 0.10034 23 A7 -0.00057 -0.01434 0.00022 0.14946 24 A8 -0.00799 0.00612 -0.00008 0.14991 25 A9 0.00435 0.00281 -0.00014 0.15810 26 A10 -0.08894 0.09835 0.00149 0.16414 27 A11 0.03524 -0.05510 0.00014 0.19202 28 A12 0.01578 0.00176 -0.00065 0.26775 29 A13 -0.03334 -0.03537 -0.00004 0.34430 30 A14 -0.01829 0.06946 -0.00001 0.34437 31 A15 0.02014 -0.01155 0.00001 0.34437 32 A16 -0.09932 0.10734 0.00006 0.34442 33 A17 -0.01864 -0.03397 0.00001 0.34442 34 A18 -0.02336 0.06527 0.00020 0.34444 35 A19 0.03217 -0.04880 -0.00005 0.34450 36 A20 0.01826 -0.00628 -0.00024 0.34502 37 A21 0.02154 -0.01369 0.00002 0.34598 38 A22 -0.00579 -0.02007 0.00075 0.36136 39 A23 0.00664 0.01043 -0.00016 0.38423 40 A24 -0.00551 0.00732 -0.00096 0.39976 41 A25 0.14232 -0.10128 0.00012 0.40722 42 A26 -0.02243 -0.07524 -0.00226 0.46951 43 A27 0.02809 -0.00582 0.000001000.00000 44 A28 -0.01265 0.02198 0.000001000.00000 45 A29 -0.04464 0.05068 0.000001000.00000 46 A30 -0.02045 0.01913 0.000001000.00000 47 D1 0.02255 -0.06181 0.000001000.00000 48 D2 0.03441 -0.04625 0.000001000.00000 49 D3 -0.02633 0.07660 0.000001000.00000 50 D4 -0.01446 0.09216 0.000001000.00000 51 D5 0.12964 -0.11228 0.000001000.00000 52 D6 0.14151 -0.09672 0.000001000.00000 53 D7 -0.00084 0.02720 0.000001000.00000 54 D8 -0.00457 0.04207 0.000001000.00000 55 D9 0.01813 0.04040 0.000001000.00000 56 D10 0.00202 0.02568 0.000001000.00000 57 D11 -0.00171 0.04054 0.000001000.00000 58 D12 0.02099 0.03887 0.000001000.00000 59 D13 -0.01612 0.02604 0.000001000.00000 60 D14 -0.01985 0.04091 0.000001000.00000 61 D15 0.00285 0.03923 0.000001000.00000 62 D16 0.08569 -0.05698 0.000001000.00000 63 D17 0.17292 -0.05626 0.000001000.00000 64 D18 0.01597 0.08477 0.000001000.00000 65 D19 0.07132 -0.07186 0.000001000.00000 66 D20 0.15855 -0.07115 0.000001000.00000 67 D21 0.00160 0.06988 0.000001000.00000 68 D22 -0.00341 0.01882 0.000001000.00000 69 D23 0.00762 0.04459 0.000001000.00000 70 D24 -0.00708 0.04807 0.000001000.00000 71 D25 -0.01279 -0.01804 0.000001000.00000 72 D26 -0.00176 0.00772 0.000001000.00000 73 D27 -0.01646 0.01121 0.000001000.00000 74 D28 -0.00014 -0.01865 0.000001000.00000 75 D29 0.01089 0.00712 0.000001000.00000 76 D30 -0.00382 0.01061 0.000001000.00000 77 D31 -0.09733 0.04817 0.000001000.00000 78 D32 -0.08214 0.05338 0.000001000.00000 79 D33 -0.17511 0.05843 0.000001000.00000 80 D34 -0.15992 0.06363 0.000001000.00000 81 D35 -0.01633 -0.09121 0.000001000.00000 82 D36 -0.00114 -0.08600 0.000001000.00000 83 D37 -0.02088 0.03462 0.000001000.00000 84 D38 0.03267 -0.10736 0.000001000.00000 85 D39 -0.13525 0.08947 0.000001000.00000 86 D40 -0.03362 0.03004 0.000001000.00000 87 D41 0.01993 -0.11193 0.000001000.00000 88 D42 -0.14799 0.08489 0.000001000.00000 RFO step: Lambda0=4.384617016D-07 Lambda=-7.66015202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451266 RMS(Int)= 0.00002150 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00082 0.00000 -0.00060 -0.00060 2.61058 R2 4.05210 0.00029 0.00000 -0.01212 -0.01212 4.03997 R3 2.03017 -0.00002 0.00000 -0.00003 -0.00003 2.03013 R4 2.02968 -0.00019 0.00000 -0.00027 -0.00027 2.02942 R5 2.61198 -0.00148 0.00000 -0.00123 -0.00123 2.61075 R6 2.03326 0.00029 0.00000 0.00099 0.00099 2.03425 R7 4.04972 0.00072 0.00000 -0.01039 -0.01039 4.03933 R8 2.02962 -0.00020 0.00000 -0.00016 -0.00016 2.02946 R9 2.02975 0.00005 0.00000 0.00047 0.00047 2.03022 R10 2.61176 -0.00128 0.00000 -0.00075 -0.00075 2.61100 R11 2.02961 -0.00020 0.00000 -0.00013 -0.00013 2.02948 R12 2.02970 0.00007 0.00000 0.00049 0.00049 2.03019 R13 2.61114 -0.00089 0.00000 -0.00079 -0.00079 2.61035 R14 2.03323 0.00029 0.00000 0.00098 0.00098 2.03421 R15 2.03019 0.00000 0.00000 -0.00001 -0.00001 2.03018 R16 2.02966 -0.00021 0.00000 -0.00029 -0.00029 2.02937 A1 1.79860 0.00038 0.00000 0.00587 0.00587 1.80447 A2 2.07339 0.00014 0.00000 0.00083 0.00082 2.07422 A3 2.09056 -0.00024 0.00000 -0.00240 -0.00241 2.08815 A4 1.59630 -0.00030 0.00000 -0.00212 -0.00213 1.59417 A5 1.76442 0.00001 0.00000 0.00076 0.00076 1.76518 A6 2.00243 0.00006 0.00000 -0.00080 -0.00080 2.00162 A7 2.12548 -0.00062 0.00000 -0.00358 -0.00358 2.12190 A8 2.04945 0.00029 0.00000 0.00135 0.00135 2.05080 A9 2.04905 0.00023 0.00000 0.00082 0.00082 2.04987 A10 1.79826 0.00040 0.00000 0.00578 0.00578 1.80405 A11 2.09051 -0.00021 0.00000 -0.00257 -0.00261 2.08790 A12 2.07608 -0.00010 0.00000 -0.00233 -0.00237 2.07371 A13 1.75803 0.00024 0.00000 0.00435 0.00436 1.76238 A14 1.59542 -0.00012 0.00000 0.00405 0.00406 1.59948 A15 2.00369 0.00005 0.00000 -0.00221 -0.00225 2.00144 A16 1.79934 0.00033 0.00000 0.00504 0.00505 1.80439 A17 1.75907 0.00026 0.00000 0.00444 0.00444 1.76351 A18 1.59389 -0.00010 0.00000 0.00459 0.00460 1.59849 A19 2.09097 -0.00024 0.00000 -0.00343 -0.00347 2.08750 A20 2.07531 -0.00004 0.00000 -0.00136 -0.00139 2.07392 A21 2.00361 0.00004 0.00000 -0.00221 -0.00225 2.00137 A22 2.12463 -0.00065 0.00000 -0.00324 -0.00324 2.12139 A23 2.05000 0.00022 0.00000 0.00033 0.00032 2.05032 A24 2.04994 0.00032 0.00000 0.00116 0.00116 2.05109 A25 1.79820 0.00042 0.00000 0.00559 0.00559 1.80379 A26 1.59646 -0.00030 0.00000 -0.00115 -0.00116 1.59531 A27 1.76412 -0.00003 0.00000 0.00017 0.00017 1.76429 A28 2.07203 0.00015 0.00000 0.00112 0.00112 2.07315 A29 2.09219 -0.00027 0.00000 -0.00286 -0.00287 2.08932 A30 2.00236 0.00007 0.00000 -0.00063 -0.00063 2.00173 D1 1.13907 -0.00043 0.00000 -0.00970 -0.00969 1.12937 D2 -1.63011 -0.00018 0.00000 -0.00567 -0.00567 -1.63578 D3 -0.58968 -0.00034 0.00000 -0.01093 -0.01093 -0.60061 D4 2.92433 -0.00009 0.00000 -0.00690 -0.00690 2.91742 D5 3.07838 -0.00027 0.00000 -0.00575 -0.00576 3.07262 D6 0.30920 -0.00002 0.00000 -0.00173 -0.00173 0.30747 D7 0.00510 -0.00001 0.00000 -0.00049 -0.00049 0.00461 D8 -2.08850 -0.00015 0.00000 -0.00224 -0.00224 -2.09073 D9 2.17785 -0.00015 0.00000 -0.00135 -0.00134 2.17651 D10 2.10013 0.00011 0.00000 0.00073 0.00073 2.10086 D11 0.00654 -0.00002 0.00000 -0.00102 -0.00102 0.00551 D12 -2.01030 -0.00002 0.00000 -0.00013 -0.00013 -2.01043 D13 -2.16615 0.00010 0.00000 -0.00049 -0.00049 -2.16664 D14 2.02344 -0.00003 0.00000 -0.00224 -0.00224 2.02120 D15 0.00660 -0.00003 0.00000 -0.00135 -0.00135 0.00525 D16 -1.14360 0.00048 0.00000 0.01029 0.01029 -1.13331 D17 -3.07472 0.00000 0.00000 0.00204 0.00205 -3.07267 D18 0.58477 0.00054 0.00000 0.01780 0.01778 0.60256 D19 1.62565 0.00024 0.00000 0.00637 0.00637 1.63203 D20 -0.30546 -0.00023 0.00000 -0.00188 -0.00186 -0.30733 D21 -2.92916 0.00030 0.00000 0.01388 0.01387 -2.91529 D22 0.00412 -0.00003 0.00000 -0.00041 -0.00041 0.00371 D23 -2.16565 0.00000 0.00000 -0.00043 -0.00044 -2.16609 D24 2.10059 -0.00005 0.00000 0.00029 0.00029 2.10089 D25 2.17255 -0.00002 0.00000 0.00079 0.00079 2.17334 D26 0.00277 0.00002 0.00000 0.00076 0.00076 0.00354 D27 -2.01417 -0.00003 0.00000 0.00149 0.00149 -2.01267 D28 -2.09340 0.00004 0.00000 -0.00007 -0.00007 -2.09348 D29 2.02001 0.00007 0.00000 -0.00009 -0.00010 2.01991 D30 0.00307 0.00002 0.00000 0.00063 0.00063 0.00370 D31 1.13977 -0.00045 0.00000 -0.00937 -0.00936 1.13040 D32 -1.63138 -0.00018 0.00000 -0.00434 -0.00433 -1.63571 D33 3.07314 -0.00001 0.00000 -0.00192 -0.00193 3.07122 D34 0.30200 0.00025 0.00000 0.00311 0.00310 0.30510 D35 -0.58719 -0.00052 0.00000 -0.01739 -0.01738 -0.60457 D36 2.92485 -0.00025 0.00000 -0.01236 -0.01235 2.91250 D37 -1.14390 0.00046 0.00000 0.00964 0.00964 -1.13426 D38 0.58437 0.00040 0.00000 0.01194 0.01195 0.59632 D39 -3.08332 0.00032 0.00000 0.00683 0.00684 -3.07648 D40 1.62726 0.00017 0.00000 0.00444 0.00444 1.63170 D41 -2.92766 0.00012 0.00000 0.00675 0.00675 -2.92091 D42 -0.31216 0.00004 0.00000 0.00164 0.00164 -0.31052 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.019836 0.001800 NO RMS Displacement 0.004517 0.001200 NO Predicted change in Energy=-3.816891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960407 2.677120 -0.048251 2 6 0 -1.236564 1.345933 0.196908 3 6 0 -1.161078 0.395419 -0.802847 4 6 0 -2.709594 0.977891 -2.156296 5 6 0 -3.244872 2.105445 -1.563721 6 6 0 -2.503882 3.260703 -1.407506 7 1 0 -3.291358 0.076394 -2.203504 8 1 0 -2.004541 1.099065 -2.957793 9 1 0 -1.443707 -0.619232 -0.593183 10 1 0 -0.411648 0.503891 -1.564951 11 1 0 -0.200128 2.925131 -0.765597 12 1 0 -1.090221 3.399616 0.735620 13 1 0 -1.839588 1.113717 1.057864 14 1 0 -4.098393 1.971371 -0.921625 15 1 0 -1.780961 3.517228 -2.159676 16 1 0 -2.929049 4.099710 -0.889281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.411607 1.381551 0.000000 4 C 3.223491 2.800507 2.137522 0.000000 5 C 2.800401 2.776684 2.800950 1.381683 0.000000 6 C 2.137863 2.801175 3.221581 2.411273 1.381337 7 H 4.103928 3.405272 2.569379 1.073952 2.128034 8 H 3.470722 3.256205 2.418748 1.074328 2.120061 9 H 3.375866 2.128150 1.073943 2.568384 3.407346 10 H 2.706371 2.119828 1.074344 2.419694 3.254556 11 H 1.074299 2.120020 2.706336 3.467450 3.252592 12 H 1.073921 2.128202 3.375960 4.104912 3.406518 13 H 2.107292 1.076479 2.106792 3.332594 3.135451 14 H 3.332840 3.135658 3.335499 2.107173 1.076458 15 H 2.416031 3.250289 3.459904 2.703813 2.119276 16 H 2.570339 3.409926 4.105480 3.376276 2.128780 6 7 8 9 10 6 C 0.000000 7 H 3.375434 0.000000 8 H 2.706550 1.808509 0.000000 9 H 4.103777 2.547714 2.976317 0.000000 10 H 3.464425 2.980475 2.198078 1.808558 0.000000 11 H 2.414940 4.442812 3.375819 3.760149 2.558537 12 H 2.571132 4.952500 4.446326 4.247565 3.760095 13 H 3.335998 3.717552 4.019070 2.426065 3.047960 14 H 2.107350 2.425996 3.048133 3.723769 4.019882 15 H 1.074327 3.757999 2.556266 4.435983 3.362874 16 H 1.073898 4.248002 3.759964 4.956039 4.441143 11 12 13 14 15 11 H 0.000000 12 H 1.808606 0.000000 13 H 3.048616 2.427082 0.000000 14 H 4.016277 3.719603 3.123483 0.000000 15 H 2.189308 2.978874 4.016574 3.048432 0.000000 16 H 2.973541 2.551807 3.727526 2.428629 1.808672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071068 1.204547 0.176674 2 6 0 -1.388480 -0.002821 -0.414883 3 6 0 -1.066528 -1.207052 0.180817 4 6 0 1.070990 -1.204288 0.177001 5 6 0 1.388197 0.002990 -0.415374 6 6 0 1.066790 1.206979 0.180612 7 1 0 1.276937 -2.120913 -0.343342 8 1 0 1.102745 -1.279863 1.248196 9 1 0 -1.270760 -2.126235 -0.335657 10 1 0 -1.095329 -1.278740 1.252379 11 1 0 -1.098237 1.279792 1.247990 12 1 0 -1.278595 2.121317 -0.342721 13 1 0 -1.561941 -0.005463 -1.477291 14 1 0 1.561526 0.004530 -1.477784 15 1 0 1.091064 1.276373 1.252421 16 1 0 1.273188 2.127075 -0.333274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372029 3.7646398 2.3841869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9220875651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000093 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602796459 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194284 -0.000118648 0.000338341 2 6 0.000151460 0.000201988 -0.000114892 3 6 -0.000106735 -0.000266254 0.000021607 4 6 -0.000120480 -0.000221937 0.000060153 5 6 0.000172572 0.000158311 -0.000200119 6 6 -0.000352410 0.000078608 -0.000151956 7 1 -0.000000905 -0.000014716 -0.000046134 8 1 0.000087082 -0.000038214 0.000107695 9 1 0.000037950 -0.000023676 0.000007851 10 1 -0.000122374 0.000020830 -0.000082686 11 1 0.000056616 -0.000046688 0.000115429 12 1 -0.000058522 0.000043272 -0.000017587 13 1 0.000178072 0.000061098 0.000010697 14 1 0.000003478 0.000117448 -0.000140838 15 1 -0.000127256 0.000088295 -0.000024084 16 1 0.000007170 -0.000039719 0.000116523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352410 RMS 0.000130888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416034 RMS 0.000097251 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 --- -0.10749 0.00725 0.01241 0.01531 0.01976 Eigenvalues --- 0.02073 0.03830 0.04087 0.05262 0.05952 Eigenvalues --- 0.06265 0.06421 0.06592 0.06722 0.07396 Eigenvalues --- 0.07851 0.08107 0.08273 0.08364 0.08674 Eigenvalues --- 0.09773 0.10056 0.14916 0.14965 0.15880 Eigenvalues --- 0.16063 0.19222 0.27044 0.34431 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34448 0.34460 Eigenvalues --- 0.34503 0.34598 0.36307 0.38438 0.40043 Eigenvalues --- 0.40726 0.467291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.57081 -0.56752 -0.16083 0.15743 -0.15372 R5 D41 D38 D5 A16 1 0.15267 -0.11644 -0.11416 -0.10953 0.10905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04686 -0.15372 0.00022 -0.10749 2 R2 -0.55493 0.57081 -0.00003 0.00725 3 R3 0.00139 -0.00254 -0.00004 0.01241 4 R4 0.00235 -0.00390 -0.00010 0.01531 5 R5 -0.04981 0.15267 0.00002 0.01976 6 R6 -0.00110 0.01251 0.00004 0.02073 7 R7 0.62609 -0.56752 -0.00005 0.03830 8 R8 -0.00511 0.00168 -0.00002 0.04087 9 R9 -0.00409 0.00661 0.00001 0.05262 10 R10 -0.05240 0.15743 -0.00002 0.05952 11 R11 -0.00511 0.00205 0.00000 0.06265 12 R12 -0.00409 0.00610 -0.00001 0.06421 13 R13 0.04469 -0.16083 -0.00001 0.06592 14 R14 -0.00110 0.01033 -0.00019 0.06722 15 R15 0.00139 -0.00278 0.00000 0.07396 16 R16 0.00235 -0.00407 -0.00001 0.07851 17 A1 0.11654 -0.08524 -0.00017 0.08107 18 A2 -0.01195 0.03481 0.00000 0.08273 19 A3 -0.04218 0.03566 0.00004 0.08364 20 A4 -0.01390 -0.09291 0.00001 0.08674 21 A5 0.03618 0.00242 -0.00001 0.09773 22 A6 -0.01900 0.01902 0.00012 0.10056 23 A7 -0.00067 -0.01570 0.00003 0.14916 24 A8 -0.00790 0.00783 0.00003 0.14965 25 A9 0.00427 0.00248 -0.00010 0.15880 26 A10 -0.08894 0.10072 0.00029 0.16063 27 A11 0.03602 -0.05872 0.00003 0.19222 28 A12 0.01654 0.00118 0.00062 0.27044 29 A13 -0.03327 -0.03622 -0.00001 0.34431 30 A14 -0.01818 0.07791 0.00000 0.34437 31 A15 0.02064 -0.01418 0.00000 0.34437 32 A16 -0.09931 0.10905 0.00000 0.34442 33 A17 -0.01865 -0.03279 0.00000 0.34442 34 A18 -0.02317 0.07299 -0.00003 0.34448 35 A19 0.03288 -0.05264 -0.00007 0.34460 36 A20 0.01910 -0.00681 -0.00002 0.34503 37 A21 0.02200 -0.01662 0.00000 0.34598 38 A22 -0.00599 -0.02235 -0.00037 0.36307 39 A23 0.00658 0.01052 0.00002 0.38438 40 A24 -0.00538 0.01022 0.00025 0.40043 41 A25 0.14256 -0.09632 -0.00002 0.40726 42 A26 -0.02251 -0.08567 -0.00007 0.46729 43 A27 0.02825 -0.00153 0.000001000.00000 44 A28 -0.01290 0.02042 0.000001000.00000 45 A29 -0.04514 0.05287 0.000001000.00000 46 A30 -0.02061 0.01956 0.000001000.00000 47 D1 0.02232 -0.06959 0.000001000.00000 48 D2 0.03430 -0.05426 0.000001000.00000 49 D3 -0.02668 0.08014 0.000001000.00000 50 D4 -0.01471 0.09547 0.000001000.00000 51 D5 0.12928 -0.10953 0.000001000.00000 52 D6 0.14125 -0.09421 0.000001000.00000 53 D7 -0.00086 0.02997 0.000001000.00000 54 D8 -0.00455 0.04936 0.000001000.00000 55 D9 0.01835 0.04908 0.000001000.00000 56 D10 0.00192 0.02531 0.000001000.00000 57 D11 -0.00176 0.04471 0.000001000.00000 58 D12 0.02113 0.04443 0.000001000.00000 59 D13 -0.01643 0.02382 0.000001000.00000 60 D14 -0.02012 0.04322 0.000001000.00000 61 D15 0.00277 0.04293 0.000001000.00000 62 D16 0.08594 -0.04898 0.000001000.00000 63 D17 0.17264 -0.04669 0.000001000.00000 64 D18 0.01671 0.10418 0.000001000.00000 65 D19 0.07146 -0.06319 0.000001000.00000 66 D20 0.15817 -0.06091 0.000001000.00000 67 D21 0.00224 0.08997 0.000001000.00000 68 D22 -0.00336 0.01931 0.000001000.00000 69 D23 0.00784 0.04768 0.000001000.00000 70 D24 -0.00712 0.05205 0.000001000.00000 71 D25 -0.01295 -0.02062 0.000001000.00000 72 D26 -0.00174 0.00774 0.000001000.00000 73 D27 -0.01670 0.01212 0.000001000.00000 74 D28 -0.00007 -0.02186 0.000001000.00000 75 D29 0.01114 0.00650 0.000001000.00000 76 D30 -0.00382 0.01088 0.000001000.00000 77 D31 -0.09754 0.04142 0.000001000.00000 78 D32 -0.08222 0.04375 0.000001000.00000 79 D33 -0.17481 0.05210 0.000001000.00000 80 D34 -0.15948 0.05443 0.000001000.00000 81 D35 -0.01703 -0.10822 0.000001000.00000 82 D36 -0.00171 -0.10589 0.000001000.00000 83 D37 -0.02072 0.03813 0.000001000.00000 84 D38 0.03307 -0.11416 0.000001000.00000 85 D39 -0.13488 0.08271 0.000001000.00000 86 D40 -0.03360 0.03585 0.000001000.00000 87 D41 0.02020 -0.11644 0.000001000.00000 88 D42 -0.14775 0.08043 0.000001000.00000 RFO step: Lambda0=4.490945089D-07 Lambda=-4.61248127D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115288 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00006 0.00000 0.00066 0.00066 2.61124 R2 4.03997 0.00042 0.00000 -0.00131 -0.00131 4.03866 R3 2.03013 -0.00005 0.00000 -0.00010 -0.00010 2.03003 R4 2.02942 0.00002 0.00000 0.00014 0.00014 2.02955 R5 2.61075 0.00022 0.00000 0.00059 0.00059 2.61134 R6 2.03425 -0.00010 0.00000 -0.00011 -0.00011 2.03414 R7 4.03933 0.00003 0.00000 -0.00076 -0.00076 4.03857 R8 2.02946 0.00001 0.00000 0.00008 0.00008 2.02953 R9 2.03022 -0.00002 0.00000 -0.00005 -0.00005 2.03016 R10 2.61100 0.00017 0.00000 0.00047 0.00047 2.61147 R11 2.02948 0.00001 0.00000 0.00008 0.00008 2.02956 R12 2.03019 -0.00003 0.00000 -0.00006 -0.00006 2.03012 R13 2.61035 -0.00005 0.00000 0.00068 0.00068 2.61103 R14 2.03421 -0.00010 0.00000 -0.00010 -0.00010 2.03411 R15 2.03018 -0.00005 0.00000 -0.00010 -0.00010 2.03008 R16 2.02937 0.00002 0.00000 0.00014 0.00014 2.02951 A1 1.80447 -0.00005 0.00000 0.00058 0.00058 1.80505 A2 2.07422 0.00000 0.00000 -0.00036 -0.00036 2.07386 A3 2.08815 0.00000 0.00000 -0.00015 -0.00015 2.08801 A4 1.59417 0.00001 0.00000 0.00117 0.00117 1.59534 A5 1.76518 0.00005 0.00000 0.00020 0.00020 1.76538 A6 2.00162 -0.00001 0.00000 -0.00049 -0.00049 2.00113 A7 2.12190 0.00029 0.00000 0.00061 0.00061 2.12251 A8 2.05080 -0.00019 0.00000 -0.00052 -0.00052 2.05028 A9 2.04987 -0.00010 0.00000 0.00009 0.00009 2.04996 A10 1.80405 0.00001 0.00000 0.00054 0.00054 1.80459 A11 2.08790 0.00000 0.00000 0.00011 0.00011 2.08801 A12 2.07371 0.00003 0.00000 0.00017 0.00017 2.07388 A13 1.76238 0.00007 0.00000 0.00058 0.00058 1.76296 A14 1.59948 -0.00015 0.00000 -0.00122 -0.00122 1.59826 A15 2.00144 0.00000 0.00000 -0.00028 -0.00028 2.00117 A16 1.80439 0.00002 0.00000 0.00048 0.00048 1.80487 A17 1.76351 0.00006 0.00000 0.00039 0.00039 1.76390 A18 1.59849 -0.00015 0.00000 -0.00100 -0.00100 1.59748 A19 2.08750 0.00000 0.00000 0.00013 0.00013 2.08764 A20 2.07392 0.00003 0.00000 0.00013 0.00013 2.07405 A21 2.00137 0.00000 0.00000 -0.00024 -0.00024 2.00113 A22 2.12139 0.00029 0.00000 0.00070 0.00070 2.12209 A23 2.05032 -0.00011 0.00000 -0.00004 -0.00004 2.05027 A24 2.05109 -0.00018 0.00000 -0.00059 -0.00059 2.05051 A25 1.80379 -0.00003 0.00000 0.00064 0.00064 1.80443 A26 1.59531 0.00000 0.00000 0.00112 0.00112 1.59642 A27 1.76429 0.00004 0.00000 0.00012 0.00012 1.76441 A28 2.07315 0.00000 0.00000 -0.00015 -0.00015 2.07300 A29 2.08932 0.00000 0.00000 -0.00033 -0.00033 2.08900 A30 2.00173 -0.00001 0.00000 -0.00048 -0.00048 2.00125 D1 1.12937 -0.00013 0.00000 -0.00124 -0.00125 1.12813 D2 -1.63578 -0.00012 0.00000 -0.00178 -0.00178 -1.63756 D3 -0.60061 -0.00012 0.00000 -0.00286 -0.00286 -0.60348 D4 2.91742 -0.00011 0.00000 -0.00340 -0.00340 2.91402 D5 3.07262 -0.00010 0.00000 -0.00066 -0.00066 3.07196 D6 0.30747 -0.00009 0.00000 -0.00119 -0.00119 0.30628 D7 0.00461 -0.00002 0.00000 -0.00055 -0.00055 0.00406 D8 -2.09073 -0.00001 0.00000 -0.00083 -0.00083 -2.09156 D9 2.17651 -0.00001 0.00000 -0.00061 -0.00061 2.17590 D10 2.10086 -0.00003 0.00000 -0.00049 -0.00049 2.10037 D11 0.00551 -0.00002 0.00000 -0.00077 -0.00077 0.00475 D12 -2.01043 -0.00002 0.00000 -0.00055 -0.00055 -2.01098 D13 -2.16664 -0.00002 0.00000 -0.00071 -0.00071 -2.16735 D14 2.02120 -0.00002 0.00000 -0.00098 -0.00098 2.02022 D15 0.00525 -0.00002 0.00000 -0.00076 -0.00076 0.00449 D16 -1.13331 0.00011 0.00000 0.00176 0.00176 -1.13156 D17 -3.07267 0.00001 0.00000 0.00060 0.00060 -3.07206 D18 0.60256 -0.00005 0.00000 0.00068 0.00068 0.60324 D19 1.63203 0.00008 0.00000 0.00217 0.00217 1.63419 D20 -0.30733 -0.00002 0.00000 0.00101 0.00101 -0.30631 D21 -2.91529 -0.00008 0.00000 0.00110 0.00110 -2.91419 D22 0.00371 -0.00001 0.00000 -0.00045 -0.00045 0.00326 D23 -2.16609 -0.00004 0.00000 -0.00095 -0.00095 -2.16704 D24 2.10089 -0.00002 0.00000 -0.00052 -0.00053 2.10036 D25 2.17334 0.00003 0.00000 0.00013 0.00013 2.17347 D26 0.00354 -0.00001 0.00000 -0.00037 -0.00037 0.00316 D27 -2.01267 0.00002 0.00000 0.00005 0.00005 -2.01262 D28 -2.09348 0.00000 0.00000 -0.00036 -0.00036 -2.09383 D29 2.01991 -0.00003 0.00000 -0.00086 -0.00086 2.01905 D30 0.00370 -0.00001 0.00000 -0.00044 -0.00044 0.00327 D31 1.13040 -0.00012 0.00000 -0.00135 -0.00135 1.12905 D32 -1.63571 -0.00007 0.00000 -0.00143 -0.00143 -1.63714 D33 3.07122 -0.00003 0.00000 -0.00047 -0.00047 3.07075 D34 0.30510 0.00002 0.00000 -0.00054 -0.00054 0.30456 D35 -0.60457 0.00004 0.00000 -0.00049 -0.00049 -0.60506 D36 2.91250 0.00008 0.00000 -0.00057 -0.00057 2.91193 D37 -1.13426 0.00015 0.00000 0.00177 0.00177 -1.13249 D38 0.59632 0.00014 0.00000 0.00342 0.00342 0.59974 D39 -3.07648 0.00013 0.00000 0.00132 0.00132 -3.07516 D40 1.63170 0.00012 0.00000 0.00196 0.00196 1.63366 D41 -2.92091 0.00011 0.00000 0.00361 0.00361 -2.91730 D42 -0.31052 0.00009 0.00000 0.00151 0.00151 -0.30901 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004715 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-2.081516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960562 2.677619 -0.048479 2 6 0 -1.235839 1.345923 0.196885 3 6 0 -1.161584 0.394823 -0.802836 4 6 0 -2.709440 0.977370 -2.156369 5 6 0 -3.244848 2.105599 -1.564612 6 6 0 -2.503794 3.261053 -1.406980 7 1 0 -3.291558 0.076075 -2.204015 8 1 0 -2.003471 1.097780 -2.957132 9 1 0 -1.444088 -0.619785 -0.592588 10 1 0 -0.413030 0.502731 -1.565842 11 1 0 -0.199555 2.925695 -0.764951 12 1 0 -1.090201 3.399927 0.735694 13 1 0 -1.837093 1.113795 1.059030 14 1 0 -4.099417 1.972206 -0.923862 15 1 0 -1.781893 3.519084 -2.159536 16 1 0 -2.929621 4.099505 -0.888244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381809 0.000000 3 C 2.412597 1.381864 0.000000 4 C 3.223759 2.800918 2.137118 0.000000 5 C 2.800684 2.777787 2.801258 1.381933 0.000000 6 C 2.137168 2.801395 3.222079 2.412277 1.381696 7 H 4.104621 3.406291 2.569376 1.073995 2.128376 8 H 3.470420 3.255558 2.417419 1.074296 2.120336 9 H 3.376792 2.128531 1.073984 2.568546 3.408120 10 H 2.707826 2.120188 1.074316 2.418161 3.253979 11 H 1.074247 2.120069 2.707813 3.468650 3.253587 12 H 1.073993 2.128487 3.376806 4.105453 3.407227 13 H 2.107232 1.076421 2.107078 3.334425 3.138303 14 H 3.334114 3.138214 3.336712 2.107323 1.076402 15 H 2.416445 3.251695 3.462142 2.705672 2.119460 16 H 2.569856 3.410076 4.105840 3.377032 2.128968 6 7 8 9 10 6 C 0.000000 7 H 3.376378 0.000000 8 H 2.707959 1.808379 0.000000 9 H 4.104523 2.548345 2.975568 0.000000 10 H 3.464805 2.979131 2.195285 1.808410 0.000000 11 H 2.415405 4.444291 3.376543 3.761515 2.560811 12 H 2.570716 4.953368 4.446448 4.248253 3.761565 13 H 3.337126 3.720187 4.019638 2.426436 3.048164 14 H 2.107259 2.426261 3.048245 3.725443 4.020068 15 H 1.074273 3.759705 2.558899 4.438431 3.365210 16 H 1.073972 4.248558 3.761436 4.956401 4.441751 11 12 13 14 15 11 H 0.000000 12 H 1.808337 0.000000 13 H 3.048183 2.426684 0.000000 14 H 4.017875 3.721275 3.128392 0.000000 15 H 2.191066 2.979092 4.018410 3.048054 0.000000 16 H 2.974272 2.551480 3.728265 2.427980 1.808411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070535 1.205102 0.176784 2 6 0 -1.389031 -0.002574 -0.414379 3 6 0 -1.066489 -1.207489 0.180343 4 6 0 1.070624 -1.204890 0.176951 5 6 0 1.388751 0.002718 -0.414841 6 6 0 1.066629 1.207382 0.180228 7 1 0 1.277022 -2.121519 -0.343296 8 1 0 1.101085 -1.280882 1.248122 9 1 0 -1.271309 -2.126417 -0.336436 10 1 0 -1.094196 -1.280054 1.251848 11 1 0 -1.098706 1.280750 1.247994 12 1 0 -1.278341 2.121825 -0.342732 13 1 0 -1.564552 -0.004601 -1.476392 14 1 0 1.563827 0.004371 -1.476908 15 1 0 1.092354 1.278000 1.251868 16 1 0 1.273120 2.127028 -0.334583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349549 3.7645840 2.3830813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8895829502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000012 0.000065 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602799086 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174390 -0.000302515 0.000270734 2 6 0.000147273 0.000113101 -0.000276636 3 6 0.000002210 0.000018925 0.000305752 4 6 -0.000268054 0.000122270 0.000087151 5 6 0.000279090 0.000050513 -0.000213659 6 6 -0.000367211 -0.000095762 -0.000189782 7 1 -0.000010361 0.000030423 -0.000016312 8 1 0.000073454 0.000001439 0.000079710 9 1 0.000025815 0.000019300 0.000039786 10 1 -0.000080997 0.000045024 -0.000052359 11 1 0.000020979 -0.000006308 -0.000007609 12 1 -0.000061314 -0.000021404 -0.000023156 13 1 0.000072145 0.000017502 -0.000012442 14 1 0.000005138 0.000040141 -0.000067318 15 1 0.000000182 0.000053766 -0.000003770 16 1 -0.000012739 -0.000086415 0.000079911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367211 RMS 0.000133982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272162 RMS 0.000077259 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09965 0.00766 0.01117 0.01421 0.01970 Eigenvalues --- 0.02151 0.03865 0.04086 0.05261 0.05848 Eigenvalues --- 0.06264 0.06420 0.06446 0.06597 0.07407 Eigenvalues --- 0.07846 0.07876 0.08275 0.08398 0.08675 Eigenvalues --- 0.09781 0.10131 0.14809 0.14974 0.15127 Eigenvalues --- 0.15910 0.19223 0.26152 0.34430 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34452 0.34473 Eigenvalues --- 0.34504 0.34598 0.36193 0.38442 0.40067 Eigenvalues --- 0.40737 0.466931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.59376 -0.53927 -0.16336 -0.15855 0.15315 R1 D36 D18 D35 A16 1 0.14552 0.12352 -0.11951 0.11833 -0.11350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04687 0.14552 -0.00004 -0.09965 2 R2 -0.55497 -0.53927 -0.00003 0.00766 3 R3 0.00139 0.00312 0.00014 0.01117 4 R4 0.00236 0.00341 0.00009 0.01421 5 R5 -0.04977 -0.15855 0.00000 0.01970 6 R6 -0.00110 -0.01539 0.00001 0.02151 7 R7 0.62618 0.59376 0.00002 0.03865 8 R8 -0.00510 -0.00215 -0.00001 0.04086 9 R9 -0.00409 -0.00737 0.00000 0.05261 10 R10 -0.05236 -0.16336 0.00010 0.05848 11 R11 -0.00510 -0.00262 0.00000 0.06264 12 R12 -0.00409 -0.00675 -0.00001 0.06420 13 R13 0.04471 0.15315 0.00009 0.06446 14 R14 -0.00110 -0.01302 0.00000 0.06597 15 R15 0.00139 0.00320 0.00002 0.07407 16 R16 0.00235 0.00358 -0.00003 0.07846 17 A1 0.11649 0.07879 -0.00007 0.07876 18 A2 -0.01209 -0.03217 0.00000 0.08275 19 A3 -0.04228 -0.03681 -0.00002 0.08398 20 A4 -0.01386 0.09485 0.00000 0.08675 21 A5 0.03627 -0.00547 0.00001 0.09781 22 A6 -0.01910 -0.01661 0.00002 0.10131 23 A7 -0.00062 0.02679 0.00018 0.14809 24 A8 -0.00791 -0.01460 -0.00002 0.14974 25 A9 0.00424 -0.00865 0.00019 0.15127 26 A10 -0.08896 -0.10555 -0.00002 0.15910 27 A11 0.03608 0.05936 0.00002 0.19223 28 A12 0.01651 -0.00128 0.00027 0.26152 29 A13 -0.03326 0.03971 -0.00001 0.34430 30 A14 -0.01814 -0.08187 0.00000 0.34437 31 A15 0.02060 0.01642 0.00000 0.34437 32 A16 -0.09934 -0.11350 0.00000 0.34442 33 A17 -0.01865 0.03588 0.00000 0.34442 34 A18 -0.02311 -0.07795 -0.00002 0.34452 35 A19 0.03294 0.05287 0.00003 0.34473 36 A20 0.01905 0.00770 -0.00002 0.34504 37 A21 0.02198 0.01879 0.00000 0.34598 38 A22 -0.00601 0.03364 -0.00013 0.36193 39 A23 0.00658 -0.01698 0.00002 0.38442 40 A24 -0.00535 -0.01703 -0.00001 0.40067 41 A25 0.14253 0.09160 0.00003 0.40737 42 A26 -0.02249 0.08546 -0.00055 0.46693 43 A27 0.02835 -0.00141 0.000001000.00000 44 A28 -0.01308 -0.01706 0.000001000.00000 45 A29 -0.04523 -0.05462 0.000001000.00000 46 A30 -0.02070 -0.01719 0.000001000.00000 47 D1 0.02223 0.07363 0.000001000.00000 48 D2 0.03417 0.06529 0.000001000.00000 49 D3 -0.02675 -0.07542 0.000001000.00000 50 D4 -0.01481 -0.08376 0.000001000.00000 51 D5 0.12922 0.10467 0.000001000.00000 52 D6 0.14117 0.09634 0.000001000.00000 53 D7 -0.00089 -0.02801 0.000001000.00000 54 D8 -0.00461 -0.05035 0.000001000.00000 55 D9 0.01833 -0.05215 0.000001000.00000 56 D10 0.00192 -0.02087 0.000001000.00000 57 D11 -0.00180 -0.04320 0.000001000.00000 58 D12 0.02114 -0.04500 0.000001000.00000 59 D13 -0.01648 -0.01676 0.000001000.00000 60 D14 -0.02020 -0.03909 0.000001000.00000 61 D15 0.00275 -0.04089 0.000001000.00000 62 D16 0.08587 0.04129 0.000001000.00000 63 D17 0.17258 0.03774 0.000001000.00000 64 D18 0.01666 -0.11951 0.000001000.00000 65 D19 0.07144 0.04840 0.000001000.00000 66 D20 0.15815 0.04485 0.000001000.00000 67 D21 0.00223 -0.11240 0.000001000.00000 68 D22 -0.00335 -0.01577 0.000001000.00000 69 D23 0.00790 -0.04386 0.000001000.00000 70 D24 -0.00706 -0.04968 0.000001000.00000 71 D25 -0.01302 0.02436 0.000001000.00000 72 D26 -0.00177 -0.00374 0.000001000.00000 73 D27 -0.01673 -0.00955 0.000001000.00000 74 D28 -0.00013 0.02738 0.000001000.00000 75 D29 0.01113 -0.00072 0.000001000.00000 76 D30 -0.00384 -0.00653 0.000001000.00000 77 D31 -0.09744 -0.03957 0.000001000.00000 78 D32 -0.08215 -0.03438 0.000001000.00000 79 D33 -0.17474 -0.04943 0.000001000.00000 80 D34 -0.15946 -0.04424 0.000001000.00000 81 D35 -0.01696 0.11833 0.000001000.00000 82 D36 -0.00168 0.12352 0.000001000.00000 83 D37 -0.02063 -0.04238 0.000001000.00000 84 D38 0.03316 0.10802 0.000001000.00000 85 D39 -0.13481 -0.07909 0.000001000.00000 86 D40 -0.03347 -0.04755 0.000001000.00000 87 D41 0.02032 0.10284 0.000001000.00000 88 D42 -0.14765 -0.08427 0.000001000.00000 RFO step: Lambda0=1.445110959D-08 Lambda=-4.27016722D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177809 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 -0.00027 0.00000 -0.00068 -0.00068 2.61056 R2 4.03866 0.00027 0.00000 0.00176 0.00176 4.04042 R3 2.03003 0.00002 0.00000 0.00014 0.00014 2.03017 R4 2.02955 -0.00002 0.00000 -0.00008 -0.00008 2.02947 R5 2.61134 -0.00024 0.00000 -0.00094 -0.00094 2.61040 R6 2.03414 -0.00005 0.00000 0.00007 0.00007 2.03421 R7 4.03857 0.00013 0.00000 0.00155 0.00155 4.04011 R8 2.02953 -0.00002 0.00000 -0.00010 -0.00010 2.02944 R9 2.03016 -0.00001 0.00000 -0.00009 -0.00009 2.03008 R10 2.61147 -0.00024 0.00000 -0.00084 -0.00084 2.61063 R11 2.02956 -0.00002 0.00000 -0.00011 -0.00011 2.02945 R12 2.03012 -0.00001 0.00000 -0.00006 -0.00006 2.03006 R13 2.61103 -0.00026 0.00000 -0.00066 -0.00066 2.61037 R14 2.03411 -0.00005 0.00000 0.00007 0.00007 2.03417 R15 2.03008 0.00002 0.00000 0.00012 0.00012 2.03020 R16 2.02951 -0.00002 0.00000 -0.00008 -0.00008 2.02943 A1 1.80505 -0.00001 0.00000 0.00032 0.00032 1.80537 A2 2.07386 0.00003 0.00000 0.00066 0.00066 2.07452 A3 2.08801 -0.00003 0.00000 -0.00075 -0.00075 2.08725 A4 1.59534 -0.00003 0.00000 -0.00029 -0.00029 1.59505 A5 1.76538 0.00002 0.00000 0.00000 0.00000 1.76538 A6 2.00113 0.00002 0.00000 0.00011 0.00011 2.00124 A7 2.12251 0.00012 0.00000 0.00070 0.00070 2.12321 A8 2.05028 -0.00007 0.00000 0.00007 0.00007 2.05035 A9 2.04996 -0.00006 0.00000 0.00016 0.00015 2.05011 A10 1.80459 0.00002 0.00000 0.00048 0.00048 1.80507 A11 2.08801 -0.00002 0.00000 -0.00061 -0.00061 2.08740 A12 2.07388 0.00001 0.00000 0.00082 0.00082 2.07470 A13 1.76296 0.00006 0.00000 0.00022 0.00022 1.76319 A14 1.59826 -0.00011 0.00000 -0.00192 -0.00192 1.59633 A15 2.00117 0.00002 0.00000 0.00041 0.00041 2.00157 A16 1.80487 0.00002 0.00000 0.00048 0.00048 1.80535 A17 1.76390 0.00005 0.00000 0.00006 0.00006 1.76396 A18 1.59748 -0.00011 0.00000 -0.00178 -0.00178 1.59570 A19 2.08764 -0.00002 0.00000 -0.00012 -0.00012 2.08751 A20 2.07405 0.00002 0.00000 0.00037 0.00037 2.07442 A21 2.00113 0.00002 0.00000 0.00036 0.00036 2.00149 A22 2.12209 0.00012 0.00000 0.00030 0.00030 2.12239 A23 2.05027 -0.00006 0.00000 0.00034 0.00034 2.05061 A24 2.05051 -0.00006 0.00000 0.00029 0.00028 2.05079 A25 1.80443 0.00000 0.00000 0.00051 0.00051 1.80494 A26 1.59642 -0.00005 0.00000 -0.00054 -0.00054 1.59589 A27 1.76441 0.00002 0.00000 0.00002 0.00002 1.76444 A28 2.07300 0.00003 0.00000 0.00041 0.00041 2.07340 A29 2.08900 -0.00003 0.00000 -0.00049 -0.00049 2.08850 A30 2.00125 0.00002 0.00000 0.00009 0.00009 2.00134 D1 1.12813 -0.00008 0.00000 -0.00093 -0.00093 1.12720 D2 -1.63756 -0.00006 0.00000 -0.00372 -0.00372 -1.64127 D3 -0.60348 -0.00004 0.00000 -0.00099 -0.00099 -0.60446 D4 2.91402 -0.00002 0.00000 -0.00377 -0.00377 2.91025 D5 3.07196 -0.00007 0.00000 -0.00106 -0.00106 3.07091 D6 0.30628 -0.00005 0.00000 -0.00385 -0.00385 0.30243 D7 0.00406 -0.00002 0.00000 -0.00065 -0.00065 0.00341 D8 -2.09156 -0.00003 0.00000 -0.00101 -0.00101 -2.09257 D9 2.17590 -0.00004 0.00000 -0.00098 -0.00098 2.17492 D10 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 D11 0.00475 -0.00002 0.00000 -0.00036 -0.00036 0.00439 D12 -2.01098 -0.00003 0.00000 -0.00033 -0.00033 -2.01130 D13 -2.16735 0.00001 0.00000 0.00005 0.00005 -2.16730 D14 2.02022 -0.00001 0.00000 -0.00031 -0.00031 2.01991 D15 0.00449 -0.00002 0.00000 -0.00028 -0.00028 0.00422 D16 -1.13156 0.00008 0.00000 0.00175 0.00175 -1.12981 D17 -3.07206 0.00000 0.00000 0.00142 0.00142 -3.07064 D18 0.60324 -0.00003 0.00000 0.00003 0.00002 0.60327 D19 1.63419 0.00005 0.00000 0.00452 0.00452 1.63871 D20 -0.30631 -0.00002 0.00000 0.00419 0.00419 -0.30212 D21 -2.91419 -0.00005 0.00000 0.00280 0.00280 -2.91140 D22 0.00326 -0.00001 0.00000 -0.00112 -0.00112 0.00214 D23 -2.16704 -0.00002 0.00000 -0.00120 -0.00120 -2.16824 D24 2.10036 -0.00002 0.00000 -0.00117 -0.00117 2.09919 D25 2.17347 0.00000 0.00000 -0.00150 -0.00150 2.17197 D26 0.00316 -0.00001 0.00000 -0.00159 -0.00159 0.00158 D27 -2.01262 -0.00001 0.00000 -0.00155 -0.00155 -2.01417 D28 -2.09383 0.00001 0.00000 -0.00150 -0.00150 -2.09533 D29 2.01905 0.00000 0.00000 -0.00158 -0.00158 2.01747 D30 0.00327 0.00000 0.00000 -0.00155 -0.00155 0.00172 D31 1.12905 -0.00008 0.00000 -0.00064 -0.00064 1.12841 D32 -1.63714 -0.00005 0.00000 -0.00347 -0.00347 -1.64062 D33 3.07075 -0.00001 0.00000 -0.00029 -0.00029 3.07046 D34 0.30456 0.00002 0.00000 -0.00312 -0.00312 0.30143 D35 -0.60506 0.00003 0.00000 0.00107 0.00107 -0.60399 D36 2.91193 0.00006 0.00000 -0.00176 -0.00176 2.91017 D37 -1.13249 0.00010 0.00000 0.00153 0.00153 -1.13096 D38 0.59974 0.00006 0.00000 0.00133 0.00133 0.60107 D39 -3.07516 0.00009 0.00000 0.00137 0.00137 -3.07379 D40 1.63366 0.00007 0.00000 0.00437 0.00437 1.63803 D41 -2.91730 0.00003 0.00000 0.00418 0.00418 -2.91312 D42 -0.30901 0.00006 0.00000 0.00421 0.00421 -0.30480 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008913 0.001800 NO RMS Displacement 0.001778 0.001200 NO Predicted change in Energy=-2.127782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960002 2.677337 -0.048610 2 6 0 -1.234531 1.345875 0.196852 3 6 0 -1.161656 0.394610 -0.802127 4 6 0 -2.709532 0.977811 -2.156649 5 6 0 -3.245155 2.105801 -1.565669 6 6 0 -2.504510 3.260964 -1.407045 7 1 0 -3.291788 0.076691 -2.204661 8 1 0 -2.001866 1.097664 -2.955951 9 1 0 -1.445121 -0.619428 -0.590694 10 1 0 -0.414526 0.501444 -1.566615 11 1 0 -0.199450 2.926420 -0.765325 12 1 0 -1.089947 3.399012 0.736035 13 1 0 -1.832376 1.113192 1.061262 14 1 0 -4.102156 1.973300 -0.927928 15 1 0 -1.782421 3.520114 -2.159128 16 1 0 -2.930956 4.098594 -0.887585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412321 1.381367 0.000000 4 C 3.223828 2.801796 2.137937 0.000000 5 C 2.801794 2.779672 2.802167 1.381488 0.000000 6 C 2.138100 2.802302 3.222602 2.411788 1.381347 7 H 4.104770 3.407403 2.570143 1.073939 2.127856 8 H 3.468930 3.254316 2.416442 1.074263 2.120139 9 H 3.376071 2.127673 1.073932 2.569460 3.408457 10 H 2.708577 2.120209 1.074271 2.417047 3.253678 11 H 1.074319 2.120212 2.708736 3.468915 3.254273 12 H 1.073950 2.127673 3.376020 4.105227 3.408103 13 H 2.106989 1.076460 2.106762 3.338066 3.143563 14 H 3.337963 3.143574 3.339854 2.107167 1.076439 15 H 2.416802 3.252404 3.463462 2.706075 2.119450 16 H 2.570703 3.410472 4.105755 3.376216 2.128320 6 7 8 9 10 6 C 0.000000 7 H 3.375735 0.000000 8 H 2.707697 1.808514 0.000000 9 H 4.104410 2.549441 2.975368 0.000000 10 H 3.465320 2.977608 2.192117 1.808563 0.000000 11 H 2.415994 4.444682 3.375188 3.762344 2.562973 12 H 2.571545 4.953142 4.445060 4.246671 3.762218 13 H 3.340244 3.724308 4.020817 2.425057 3.047995 14 H 2.107155 2.425669 3.048087 3.727707 4.021553 15 H 1.074337 3.759976 2.559559 4.439545 3.366686 16 H 1.073928 4.247422 3.761240 4.955359 4.442183 11 12 13 14 15 11 H 0.000000 12 H 1.808427 0.000000 13 H 3.048059 2.425272 0.000000 14 H 4.020695 3.724893 3.138241 0.000000 15 H 2.191109 2.979288 4.020781 3.047894 0.000000 16 H 2.974906 2.552425 3.730617 2.426976 1.808479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070384 1.205376 0.176958 2 6 0 -1.389957 -0.001881 -0.413646 3 6 0 -1.067523 -1.206942 0.179682 4 6 0 1.070411 -1.205032 0.177181 5 6 0 1.389713 0.001897 -0.414324 6 6 0 1.067714 1.206754 0.179608 7 1 0 1.276783 -2.121756 -0.342792 8 1 0 1.098483 -1.280890 1.248395 9 1 0 -1.272652 -2.124986 -0.338437 10 1 0 -1.093633 -1.281010 1.251078 11 1 0 -1.097811 1.281958 1.248193 12 1 0 -1.277991 2.121679 -0.343288 13 1 0 -1.569488 -0.003442 -1.475028 14 1 0 1.568747 0.003094 -1.475769 15 1 0 1.093293 1.278662 1.251230 16 1 0 1.274422 2.125660 -0.336341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369836 3.7613928 2.3818354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8790783476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000004 0.000236 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602800538 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196975 0.000108295 0.000169778 2 6 0.000063690 0.000018185 0.000055262 3 6 -0.000012080 -0.000263594 0.000066576 4 6 -0.000171967 -0.000149246 -0.000044307 5 6 -0.000042092 -0.000003183 -0.000117877 6 6 -0.000080096 0.000231487 -0.000091885 7 1 -0.000010495 -0.000016240 -0.000070491 8 1 0.000025950 0.000011053 0.000047818 9 1 0.000083608 -0.000054364 -0.000009840 10 1 -0.000045651 0.000046433 -0.000011292 11 1 -0.000063875 -0.000036059 -0.000002049 12 1 0.000000703 0.000055042 -0.000020211 13 1 -0.000061041 0.000061703 -0.000123544 14 1 0.000128672 -0.000013915 0.000039071 15 1 -0.000005291 0.000011925 0.000066874 16 1 -0.000007012 -0.000007523 0.000046116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263594 RMS 0.000088787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190277 RMS 0.000058791 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 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 --- -0.09275 0.00575 0.01315 0.01719 0.01815 Eigenvalues --- 0.01993 0.03913 0.04078 0.05259 0.05701 Eigenvalues --- 0.06239 0.06268 0.06419 0.06598 0.07360 Eigenvalues --- 0.07789 0.07850 0.08279 0.08418 0.08680 Eigenvalues --- 0.09780 0.10150 0.14712 0.14991 0.15059 Eigenvalues --- 0.15914 0.19227 0.26154 0.34430 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34453 0.34491 Eigenvalues --- 0.34505 0.34598 0.36290 0.38453 0.40073 Eigenvalues --- 0.40754 0.474741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60282 -0.52875 -0.16668 -0.16105 0.14956 R1 D38 D36 D41 A16 1 0.14087 0.12874 0.11538 0.11450 -0.11154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04685 0.14087 0.00006 -0.09275 2 R2 -0.55485 -0.52875 -0.00002 0.00575 3 R3 0.00140 0.00318 0.00003 0.01315 4 R4 0.00236 0.00359 -0.00001 0.01719 5 R5 -0.04980 -0.16105 0.00009 0.01815 6 R6 -0.00109 -0.01919 -0.00004 0.01993 7 R7 0.62634 0.60282 -0.00005 0.03913 8 R8 -0.00510 -0.00158 0.00001 0.04078 9 R9 -0.00409 -0.00804 -0.00001 0.05259 10 R10 -0.05237 -0.16668 0.00000 0.05701 11 R11 -0.00510 -0.00220 0.00002 0.06239 12 R12 -0.00409 -0.00728 0.00001 0.06268 13 R13 0.04468 0.14956 0.00000 0.06419 14 R14 -0.00110 -0.01659 -0.00001 0.06598 15 R15 0.00140 0.00311 0.00002 0.07360 16 R16 0.00236 0.00377 0.00006 0.07789 17 A1 0.11650 0.08000 0.00000 0.07850 18 A2 -0.01205 -0.02907 0.00000 0.08279 19 A3 -0.04233 -0.04038 -0.00007 0.08418 20 A4 -0.01394 0.09851 0.00000 0.08680 21 A5 0.03638 -0.00733 0.00003 0.09780 22 A6 -0.01908 -0.01746 0.00007 0.10150 23 A7 -0.00053 0.04272 0.00008 0.14712 24 A8 -0.00791 -0.02376 0.00000 0.14991 25 A9 0.00423 -0.01675 0.00005 0.15059 26 A10 -0.08904 -0.10271 -0.00002 0.15914 27 A11 0.03605 0.05742 0.00001 0.19227 28 A12 0.01644 -0.00461 0.00033 0.26154 29 A13 -0.03327 0.05243 0.00000 0.34430 30 A14 -0.01809 -0.08118 0.00000 0.34437 31 A15 0.02054 0.01304 0.00001 0.34437 32 A16 -0.09940 -0.11154 0.00000 0.34442 33 A17 -0.01864 0.04743 0.00000 0.34442 34 A18 -0.02309 -0.07678 0.00000 0.34453 35 A19 0.03295 0.04995 -0.00007 0.34491 36 A20 0.01894 0.00609 -0.00001 0.34505 37 A21 0.02193 0.01556 0.00000 0.34598 38 A22 -0.00605 0.05005 -0.00023 0.36290 39 A23 0.00665 -0.02637 -0.00003 0.38453 40 A24 -0.00529 -0.02632 0.00005 0.40073 41 A25 0.14253 0.09491 0.00005 0.40754 42 A26 -0.02253 0.08732 0.00030 0.47474 43 A27 0.02841 -0.00381 0.000001000.00000 44 A28 -0.01308 -0.01198 0.000001000.00000 45 A29 -0.04525 -0.06026 0.000001000.00000 46 A30 -0.02069 -0.01777 0.000001000.00000 47 D1 0.02219 0.06045 0.000001000.00000 48 D2 0.03402 0.05795 0.000001000.00000 49 D3 -0.02680 -0.09481 0.000001000.00000 50 D4 -0.01497 -0.09731 0.000001000.00000 51 D5 0.12917 0.08825 0.000001000.00000 52 D6 0.14100 0.08575 0.000001000.00000 53 D7 -0.00097 -0.02904 0.000001000.00000 54 D8 -0.00465 -0.05777 0.000001000.00000 55 D9 0.01830 -0.05909 0.000001000.00000 56 D10 0.00186 -0.01737 0.000001000.00000 57 D11 -0.00181 -0.04610 0.000001000.00000 58 D12 0.02113 -0.04741 0.000001000.00000 59 D13 -0.01654 -0.01353 0.000001000.00000 60 D14 -0.02021 -0.04226 0.000001000.00000 61 D15 0.00274 -0.04358 0.000001000.00000 62 D16 0.08583 0.05372 0.000001000.00000 63 D17 0.17257 0.03320 0.000001000.00000 64 D18 0.01655 -0.10575 0.000001000.00000 65 D19 0.07153 0.05479 0.000001000.00000 66 D20 0.15827 0.03427 0.000001000.00000 67 D21 0.00225 -0.10468 0.000001000.00000 68 D22 -0.00337 -0.01519 0.000001000.00000 69 D23 0.00795 -0.04572 0.000001000.00000 70 D24 -0.00702 -0.04987 0.000001000.00000 71 D25 -0.01316 0.02929 0.000001000.00000 72 D26 -0.00184 -0.00124 0.000001000.00000 73 D27 -0.01681 -0.00539 0.000001000.00000 74 D28 -0.00024 0.03051 0.000001000.00000 75 D29 0.01108 -0.00002 0.000001000.00000 76 D30 -0.00389 -0.00417 0.000001000.00000 77 D31 -0.09735 -0.05474 0.000001000.00000 78 D32 -0.08221 -0.04051 0.000001000.00000 79 D33 -0.17468 -0.05019 0.000001000.00000 80 D34 -0.15955 -0.03597 0.000001000.00000 81 D35 -0.01682 0.10115 0.000001000.00000 82 D36 -0.00168 0.11538 0.000001000.00000 83 D37 -0.02061 -0.02759 0.000001000.00000 84 D38 0.03320 0.12874 0.000001000.00000 85 D39 -0.13477 -0.06087 0.000001000.00000 86 D40 -0.03332 -0.04182 0.000001000.00000 87 D41 0.02048 0.11450 0.000001000.00000 88 D42 -0.14749 -0.07510 0.000001000.00000 RFO step: Lambda0=4.534237263D-08 Lambda=-1.79742645D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079410 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00015 0.00000 0.00010 0.00010 2.61067 R2 4.04042 0.00009 0.00000 0.00259 0.00259 4.04301 R3 2.03017 -0.00005 0.00000 -0.00013 -0.00013 2.03004 R4 2.02947 0.00002 0.00000 0.00003 0.00003 2.02950 R5 2.61040 0.00018 0.00000 0.00053 0.00053 2.61093 R6 2.03421 -0.00008 0.00000 -0.00007 -0.00007 2.03415 R7 4.04011 0.00012 0.00000 0.00109 0.00109 4.04120 R8 2.02944 0.00003 0.00000 0.00004 0.00004 2.02947 R9 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R10 2.61063 0.00013 0.00000 0.00041 0.00041 2.61104 R11 2.02945 0.00002 0.00000 0.00002 0.00002 2.02947 R12 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R13 2.61037 0.00017 0.00000 0.00016 0.00016 2.61053 R14 2.03417 -0.00008 0.00000 -0.00007 -0.00007 2.03410 R15 2.03020 -0.00005 0.00000 -0.00012 -0.00012 2.03009 R16 2.02943 0.00002 0.00000 0.00002 0.00002 2.02945 A1 1.80537 -0.00005 0.00000 -0.00076 -0.00076 1.80460 A2 2.07452 0.00000 0.00000 0.00011 0.00011 2.07463 A3 2.08725 0.00003 0.00000 0.00051 0.00051 2.08776 A4 1.59505 0.00000 0.00000 -0.00013 -0.00013 1.59492 A5 1.76538 -0.00001 0.00000 -0.00064 -0.00064 1.76475 A6 2.00124 0.00000 0.00000 0.00016 0.00016 2.00141 A7 2.12321 0.00019 0.00000 0.00039 0.00039 2.12359 A8 2.05035 -0.00010 0.00000 -0.00021 -0.00021 2.05014 A9 2.05011 -0.00009 0.00000 -0.00016 -0.00016 2.04995 A10 1.80507 -0.00005 0.00000 -0.00041 -0.00041 1.80466 A11 2.08740 0.00004 0.00000 0.00033 0.00033 2.08773 A12 2.07470 -0.00003 0.00000 -0.00011 -0.00011 2.07459 A13 1.76319 0.00005 0.00000 -0.00007 -0.00007 1.76312 A14 1.59633 0.00000 0.00000 0.00010 0.00010 1.59644 A15 2.00157 -0.00001 0.00000 -0.00003 -0.00003 2.00154 A16 1.80535 -0.00004 0.00000 -0.00041 -0.00041 1.80494 A17 1.76396 0.00004 0.00000 -0.00028 -0.00028 1.76368 A18 1.59570 -0.00001 0.00000 0.00021 0.00021 1.59591 A19 2.08751 0.00003 0.00000 0.00038 0.00038 2.08789 A20 2.07442 -0.00002 0.00000 -0.00014 -0.00014 2.07428 A21 2.00149 -0.00001 0.00000 0.00001 0.00001 2.00150 A22 2.12239 0.00019 0.00000 0.00044 0.00044 2.12283 A23 2.05061 -0.00009 0.00000 -0.00022 -0.00022 2.05039 A24 2.05079 -0.00010 0.00000 -0.00022 -0.00022 2.05058 A25 1.80494 -0.00004 0.00000 -0.00058 -0.00058 1.80436 A26 1.59589 -0.00001 0.00000 -0.00039 -0.00039 1.59550 A27 1.76444 0.00000 0.00000 -0.00045 -0.00045 1.76399 A28 2.07340 0.00001 0.00000 0.00034 0.00034 2.07374 A29 2.08850 0.00001 0.00000 0.00025 0.00025 2.08875 A30 2.00134 0.00000 0.00000 0.00015 0.00014 2.00148 D1 1.12720 0.00000 0.00000 0.00139 0.00139 1.12859 D2 -1.64127 0.00002 0.00000 0.00135 0.00135 -1.63992 D3 -0.60446 0.00002 0.00000 0.00196 0.00196 -0.60250 D4 2.91025 0.00005 0.00000 0.00192 0.00192 2.91217 D5 3.07091 -0.00003 0.00000 0.00030 0.00030 3.07121 D6 0.30243 -0.00001 0.00000 0.00026 0.00026 0.30270 D7 0.00341 -0.00001 0.00000 -0.00101 -0.00101 0.00240 D8 -2.09257 -0.00002 0.00000 -0.00115 -0.00115 -2.09372 D9 2.17492 -0.00001 0.00000 -0.00116 -0.00116 2.17377 D10 2.10037 -0.00002 0.00000 -0.00106 -0.00106 2.09931 D11 0.00439 -0.00002 0.00000 -0.00120 -0.00120 0.00319 D12 -2.01130 -0.00002 0.00000 -0.00121 -0.00121 -2.01251 D13 -2.16730 -0.00002 0.00000 -0.00100 -0.00100 -2.16830 D14 2.01991 -0.00003 0.00000 -0.00114 -0.00114 2.01877 D15 0.00422 -0.00002 0.00000 -0.00115 -0.00115 0.00307 D16 -1.12981 0.00000 0.00000 -0.00064 -0.00064 -1.13045 D17 -3.07064 -0.00004 0.00000 -0.00043 -0.00043 -3.07107 D18 0.60327 -0.00004 0.00000 -0.00080 -0.00080 0.60246 D19 1.63871 -0.00002 0.00000 -0.00061 -0.00061 1.63810 D20 -0.30212 -0.00006 0.00000 -0.00040 -0.00040 -0.30251 D21 -2.91140 -0.00006 0.00000 -0.00077 -0.00077 -2.91217 D22 0.00214 -0.00001 0.00000 -0.00086 -0.00086 0.00128 D23 -2.16824 -0.00004 0.00000 -0.00099 -0.00099 -2.16924 D24 2.09919 -0.00003 0.00000 -0.00102 -0.00102 2.09817 D25 2.17197 0.00004 0.00000 -0.00069 -0.00069 2.17127 D26 0.00158 0.00000 0.00000 -0.00082 -0.00082 0.00075 D27 -2.01417 0.00001 0.00000 -0.00085 -0.00085 -2.01502 D28 -2.09533 0.00003 0.00000 -0.00071 -0.00071 -2.09604 D29 2.01747 0.00000 0.00000 -0.00084 -0.00084 2.01663 D30 0.00172 0.00000 0.00000 -0.00086 -0.00086 0.00085 D31 1.12841 -0.00001 0.00000 0.00130 0.00130 1.12971 D32 -1.64062 0.00002 0.00000 0.00134 0.00134 -1.63927 D33 3.07046 0.00002 0.00000 0.00084 0.00084 3.07130 D34 0.30143 0.00005 0.00000 0.00088 0.00088 0.30232 D35 -0.60399 0.00003 0.00000 0.00135 0.00134 -0.60264 D36 2.91017 0.00006 0.00000 0.00139 0.00139 2.91156 D37 -1.13096 0.00001 0.00000 -0.00029 -0.00029 -1.13125 D38 0.60107 -0.00001 0.00000 -0.00099 -0.00099 0.60009 D39 -3.07379 0.00004 0.00000 0.00056 0.00056 -3.07323 D40 1.63803 -0.00002 0.00000 -0.00033 -0.00033 1.63770 D41 -2.91312 -0.00004 0.00000 -0.00103 -0.00103 -2.91415 D42 -0.30480 0.00001 0.00000 0.00052 0.00052 -0.30428 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002276 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-8.761528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959138 2.677370 -0.048548 2 6 0 -1.234788 1.346072 0.196846 3 6 0 -1.161704 0.394044 -0.801779 4 6 0 -2.709415 0.977764 -2.157175 5 6 0 -3.245100 2.105645 -1.565539 6 6 0 -2.505234 3.261440 -1.407144 7 1 0 -3.291326 0.076433 -2.205674 8 1 0 -2.001547 1.098153 -2.956189 9 1 0 -1.445669 -0.619865 -0.590301 10 1 0 -0.414271 0.500427 -1.565996 11 1 0 -0.199069 2.925967 -0.765842 12 1 0 -1.088935 3.399612 0.735622 13 1 0 -1.833581 1.114125 1.060753 14 1 0 -4.101449 1.972489 -0.927126 15 1 0 -1.783181 3.521159 -2.158976 16 1 0 -2.931586 4.098565 -0.886767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381505 0.000000 3 C 2.412875 1.381647 0.000000 4 C 3.224661 2.802068 2.138513 0.000000 5 C 2.802455 2.779263 2.802400 1.381704 0.000000 6 C 2.139471 2.802758 3.223895 2.412345 1.381431 7 H 4.105748 3.407849 2.570426 1.073951 2.128288 8 H 3.469138 3.254383 2.417145 1.074240 2.120229 9 H 3.376681 2.128140 1.073952 2.569935 3.408437 10 H 2.708987 2.120371 1.074245 2.417649 3.254277 11 H 1.074251 2.120272 2.708983 3.468881 3.254343 12 H 1.073966 2.128046 3.376734 4.106041 3.408627 13 H 2.106878 1.076424 2.106884 3.337775 3.142118 14 H 3.338095 3.142206 3.339057 2.107192 1.076399 15 H 2.417630 3.252943 3.465121 2.706801 2.119683 16 H 2.571567 3.410213 4.106480 3.376787 2.128556 6 7 8 9 10 6 C 0.000000 7 H 3.376367 0.000000 8 H 2.707960 1.808511 0.000000 9 H 4.105416 2.549649 2.976241 0.000000 10 H 3.467067 2.977651 2.193025 1.808541 0.000000 11 H 2.417066 4.444661 3.374530 3.762680 2.563163 12 H 2.572245 4.954318 4.445114 4.247532 3.762697 13 H 3.339550 3.724429 4.020484 2.425527 3.048094 14 H 2.107063 2.426110 3.048138 3.726515 4.021244 15 H 1.074275 3.760694 2.560115 4.441029 3.369030 16 H 1.073940 4.248114 3.761642 4.955747 4.443515 11 12 13 14 15 11 H 0.000000 12 H 1.808479 0.000000 13 H 3.048090 2.425625 0.000000 14 H 4.020411 3.725138 3.135551 0.000000 15 H 2.191914 2.979169 4.020325 3.047983 0.000000 16 H 2.975946 2.552654 3.728985 2.427016 1.808521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070542 1.205957 0.177474 2 6 0 -1.389709 -0.001130 -0.413820 3 6 0 -1.068376 -1.206916 0.179285 4 6 0 1.070136 -1.205667 0.177652 5 6 0 1.389553 0.001220 -0.414381 6 6 0 1.068928 1.206677 0.179272 7 1 0 1.276138 -2.122803 -0.341766 8 1 0 1.097969 -1.280916 1.248892 9 1 0 -1.273509 -2.124784 -0.339185 10 1 0 -1.095055 -1.281283 1.250620 11 1 0 -1.097376 1.281878 1.248703 12 1 0 -1.277406 2.122745 -0.342249 13 1 0 -1.568012 -0.002163 -1.475374 14 1 0 1.567536 0.001978 -1.475963 15 1 0 1.094536 1.279197 1.250790 16 1 0 1.275243 2.125308 -0.337350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351204 3.7603352 2.3810098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8476650464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000012 0.000211 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801789 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121604 -0.000153333 0.000188377 2 6 0.000150779 0.000088592 -0.000031176 3 6 -0.000147005 -0.000025171 0.000051169 4 6 -0.000047944 -0.000043609 0.000131463 5 6 0.000067718 0.000098776 -0.000165476 6 6 -0.000199261 -0.000008576 -0.000110793 7 1 -0.000027624 0.000021112 -0.000046384 8 1 0.000024845 0.000011361 0.000013180 9 1 0.000078557 -0.000016174 0.000025639 10 1 -0.000016299 0.000040852 -0.000019297 11 1 -0.000029728 -0.000023011 -0.000031807 12 1 -0.000010500 0.000004890 -0.000019226 13 1 -0.000041135 0.000039891 -0.000080324 14 1 0.000078678 -0.000007263 0.000027557 15 1 0.000020044 0.000008404 0.000037142 16 1 -0.000022729 -0.000036739 0.000029956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199261 RMS 0.000076842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139268 RMS 0.000035996 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 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 --- -0.09489 0.00359 0.01372 0.01490 0.01956 Eigenvalues --- 0.01986 0.03697 0.04073 0.05259 0.05681 Eigenvalues --- 0.06269 0.06352 0.06419 0.06599 0.07358 Eigenvalues --- 0.07775 0.07851 0.08279 0.08470 0.08678 Eigenvalues --- 0.09788 0.10221 0.14520 0.14993 0.15023 Eigenvalues --- 0.15906 0.19222 0.25695 0.34429 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34452 0.34496 Eigenvalues --- 0.34508 0.34598 0.36155 0.38456 0.40047 Eigenvalues --- 0.40754 0.479421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.57056 -0.56677 -0.16182 -0.15667 0.15533 R1 D38 D3 D41 D4 1 0.14828 0.13564 -0.12057 0.11485 -0.11462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04684 0.14828 -0.00009 -0.09489 2 R2 -0.55491 -0.56677 -0.00008 0.00359 3 R3 0.00138 0.00329 0.00005 0.01372 4 R4 0.00235 0.00447 0.00004 0.01490 5 R5 -0.04981 -0.15667 0.00000 0.01956 6 R6 -0.00110 -0.01840 -0.00001 0.01986 7 R7 0.62623 0.57056 -0.00004 0.03697 8 R8 -0.00511 -0.00094 0.00000 0.04073 9 R9 -0.00410 -0.00817 -0.00001 0.05259 10 R10 -0.05236 -0.16182 -0.00001 0.05681 11 R11 -0.00511 -0.00147 0.00001 0.06269 12 R12 -0.00410 -0.00762 -0.00003 0.06352 13 R13 0.04468 0.15533 -0.00001 0.06419 14 R14 -0.00110 -0.01590 -0.00001 0.06599 15 R15 0.00139 0.00352 0.00002 0.07358 16 R16 0.00235 0.00444 0.00002 0.07775 17 A1 0.11654 0.08769 0.00000 0.07851 18 A2 -0.01195 -0.03208 0.00000 0.08279 19 A3 -0.04221 -0.04374 0.00002 0.08470 20 A4 -0.01404 0.10185 0.00000 0.08678 21 A5 0.03633 0.00043 -0.00001 0.09788 22 A6 -0.01903 -0.02056 0.00001 0.10221 23 A7 -0.00048 0.03689 0.00012 0.14520 24 A8 -0.00795 -0.02215 -0.00001 0.14993 25 A9 0.00420 -0.01545 0.00003 0.15023 26 A10 -0.08897 -0.09870 0.00000 0.15906 27 A11 0.03602 0.05567 0.00001 0.19222 28 A12 0.01643 -0.00465 0.00016 0.25695 29 A13 -0.03327 0.04900 0.00001 0.34429 30 A14 -0.01816 -0.07521 0.00000 0.34437 31 A15 0.02053 0.01149 0.00000 0.34437 32 A16 -0.09933 -0.10601 0.00000 0.34442 33 A17 -0.01867 0.04829 0.00000 0.34442 34 A18 -0.02315 -0.07408 0.00001 0.34452 35 A19 0.03294 0.04575 0.00000 0.34496 36 A20 0.01890 0.00764 -0.00001 0.34508 37 A21 0.02191 0.01355 0.00000 0.34598 38 A22 -0.00610 0.04386 -0.00011 0.36155 39 A23 0.00667 -0.02411 0.00000 0.38456 40 A24 -0.00528 -0.02475 -0.00005 0.40047 41 A25 0.14255 0.09867 0.00001 0.40754 42 A26 -0.02264 0.09595 -0.00018 0.47942 43 A27 0.02838 0.00039 0.000001000.00000 44 A28 -0.01299 -0.01875 0.000001000.00000 45 A29 -0.04511 -0.05912 0.000001000.00000 46 A30 -0.02063 -0.02053 0.000001000.00000 47 D1 0.02207 0.04225 0.000001000.00000 48 D2 0.03398 0.04820 0.000001000.00000 49 D3 -0.02686 -0.12057 0.000001000.00000 50 D4 -0.01495 -0.11462 0.000001000.00000 51 D5 0.12912 0.08356 0.000001000.00000 52 D6 0.14102 0.08951 0.000001000.00000 53 D7 -0.00105 -0.00866 0.000001000.00000 54 D8 -0.00471 -0.03332 0.000001000.00000 55 D9 0.01821 -0.03423 0.000001000.00000 56 D10 0.00181 0.00198 0.000001000.00000 57 D11 -0.00185 -0.02268 0.000001000.00000 58 D12 0.02107 -0.02359 0.000001000.00000 59 D13 -0.01656 0.00427 0.000001000.00000 60 D14 -0.02022 -0.02039 0.000001000.00000 61 D15 0.00270 -0.02130 0.000001000.00000 62 D16 0.08595 0.05431 0.000001000.00000 63 D17 0.17269 0.03611 0.000001000.00000 64 D18 0.01664 -0.09562 0.000001000.00000 65 D19 0.07158 0.04700 0.000001000.00000 66 D20 0.15832 0.02879 0.000001000.00000 67 D21 0.00226 -0.10294 0.000001000.00000 68 D22 -0.00336 0.00339 0.000001000.00000 69 D23 0.00790 -0.02510 0.000001000.00000 70 D24 -0.00704 -0.02793 0.000001000.00000 71 D25 -0.01313 0.04609 0.000001000.00000 72 D26 -0.00187 0.01760 0.000001000.00000 73 D27 -0.01681 0.01477 0.000001000.00000 74 D28 -0.00024 0.04668 0.000001000.00000 75 D29 0.01101 0.01818 0.000001000.00000 76 D30 -0.00392 0.01536 0.000001000.00000 77 D31 -0.09743 -0.06996 0.000001000.00000 78 D32 -0.08222 -0.04904 0.000001000.00000 79 D33 -0.17478 -0.06251 0.000001000.00000 80 D34 -0.15958 -0.04159 0.000001000.00000 81 D35 -0.01687 0.07887 0.000001000.00000 82 D36 -0.00167 0.09979 0.000001000.00000 83 D37 -0.02048 -0.03095 0.000001000.00000 84 D38 0.03328 0.13564 0.000001000.00000 85 D39 -0.13469 -0.07271 0.000001000.00000 86 D40 -0.03326 -0.05175 0.000001000.00000 87 D41 0.02050 0.11485 0.000001000.00000 88 D42 -0.14747 -0.09350 0.000001000.00000 RFO step: Lambda0=8.994189642D-08 Lambda=-2.31952874D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266637 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00014 0.00000 -0.00062 -0.00062 2.61005 R2 4.04301 0.00013 0.00000 0.00177 0.00177 4.04478 R3 2.03004 -0.00001 0.00000 0.00001 0.00001 2.03005 R4 2.02950 -0.00001 0.00000 -0.00007 -0.00007 2.02943 R5 2.61093 -0.00004 0.00000 -0.00051 -0.00051 2.61042 R6 2.03415 -0.00005 0.00000 -0.00030 -0.00030 2.03384 R7 4.04120 0.00001 0.00000 0.00213 0.00213 4.04333 R8 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02945 R9 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 R10 2.61104 -0.00005 0.00000 -0.00071 -0.00071 2.61033 R11 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 R12 2.03002 0.00001 0.00000 0.00005 0.00005 2.03007 R13 2.61053 -0.00012 0.00000 -0.00024 -0.00024 2.61029 R14 2.03410 -0.00005 0.00000 -0.00025 -0.00025 2.03385 R15 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R16 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 A1 1.80460 -0.00002 0.00000 -0.00075 -0.00075 1.80385 A2 2.07463 0.00001 0.00000 -0.00024 -0.00024 2.07438 A3 2.08776 0.00000 0.00000 0.00067 0.00067 2.08844 A4 1.59492 -0.00002 0.00000 0.00048 0.00048 1.59540 A5 1.76475 0.00000 0.00000 -0.00140 -0.00140 1.76335 A6 2.00141 0.00001 0.00000 0.00043 0.00043 2.00184 A7 2.12359 0.00008 0.00000 0.00039 0.00039 2.12398 A8 2.05014 -0.00004 0.00000 -0.00030 -0.00030 2.04984 A9 2.04995 -0.00004 0.00000 -0.00012 -0.00012 2.04983 A10 1.80466 0.00001 0.00000 -0.00024 -0.00024 1.80442 A11 2.08773 0.00000 0.00000 0.00036 0.00036 2.08809 A12 2.07459 -0.00002 0.00000 -0.00061 -0.00061 2.07398 A13 1.76312 0.00005 0.00000 0.00157 0.00157 1.76469 A14 1.59644 -0.00002 0.00000 -0.00088 -0.00088 1.59555 A15 2.00154 0.00000 0.00000 -0.00002 -0.00002 2.00153 A16 1.80494 0.00000 0.00000 -0.00072 -0.00073 1.80422 A17 1.76368 0.00004 0.00000 0.00047 0.00047 1.76415 A18 1.59591 -0.00002 0.00000 0.00000 0.00000 1.59591 A19 2.08789 0.00000 0.00000 0.00052 0.00052 2.08841 A20 2.07428 -0.00001 0.00000 -0.00050 -0.00050 2.07378 A21 2.00150 0.00000 0.00000 0.00010 0.00010 2.00160 A22 2.12283 0.00008 0.00000 0.00118 0.00118 2.12401 A23 2.05039 -0.00004 0.00000 -0.00069 -0.00069 2.04971 A24 2.05058 -0.00005 0.00000 -0.00074 -0.00074 2.04984 A25 1.80436 -0.00001 0.00000 -0.00010 -0.00011 1.80425 A26 1.59550 -0.00003 0.00000 -0.00055 -0.00055 1.59495 A27 1.76399 0.00002 0.00000 -0.00043 -0.00043 1.76356 A28 2.07374 0.00002 0.00000 0.00112 0.00112 2.07486 A29 2.08875 -0.00001 0.00000 -0.00082 -0.00082 2.08793 A30 2.00148 0.00001 0.00000 0.00031 0.00031 2.00179 D1 1.12859 -0.00003 0.00000 0.00302 0.00302 1.13161 D2 -1.63992 0.00000 0.00000 0.00314 0.00314 -1.63678 D3 -0.60250 0.00000 0.00000 0.00297 0.00297 -0.59952 D4 2.91217 0.00003 0.00000 0.00310 0.00310 2.91527 D5 3.07121 -0.00004 0.00000 0.00107 0.00107 3.07228 D6 0.30270 -0.00001 0.00000 0.00120 0.00120 0.30389 D7 0.00240 -0.00001 0.00000 -0.00464 -0.00464 -0.00224 D8 -2.09372 -0.00002 0.00000 -0.00563 -0.00563 -2.09935 D9 2.17377 -0.00002 0.00000 -0.00577 -0.00577 2.16800 D10 2.09931 -0.00001 0.00000 -0.00488 -0.00488 2.09443 D11 0.00319 -0.00002 0.00000 -0.00587 -0.00587 -0.00268 D12 -2.01251 -0.00002 0.00000 -0.00601 -0.00601 -2.01852 D13 -2.16830 -0.00001 0.00000 -0.00449 -0.00449 -2.17279 D14 2.01877 -0.00001 0.00000 -0.00548 -0.00548 2.01329 D15 0.00307 -0.00002 0.00000 -0.00562 -0.00562 -0.00255 D16 -1.13045 0.00002 0.00000 0.00071 0.00071 -1.12974 D17 -3.07107 -0.00004 0.00000 -0.00125 -0.00125 -3.07231 D18 0.60246 -0.00001 0.00000 -0.00069 -0.00069 0.60178 D19 1.63810 -0.00001 0.00000 0.00055 0.00055 1.63865 D20 -0.30251 -0.00007 0.00000 -0.00141 -0.00141 -0.30392 D21 -2.91217 -0.00004 0.00000 -0.00085 -0.00085 -2.91302 D22 0.00128 0.00000 0.00000 -0.00336 -0.00336 -0.00208 D23 -2.16924 -0.00001 0.00000 -0.00384 -0.00384 -2.17308 D24 2.09817 -0.00002 0.00000 -0.00400 -0.00400 2.09417 D25 2.17127 0.00002 0.00000 -0.00239 -0.00239 2.16888 D26 0.00075 0.00000 0.00000 -0.00288 -0.00288 -0.00212 D27 -2.01502 0.00000 0.00000 -0.00304 -0.00304 -2.01806 D28 -2.09604 0.00002 0.00000 -0.00242 -0.00242 -2.09846 D29 2.01663 0.00001 0.00000 -0.00290 -0.00290 2.01372 D30 0.00085 0.00000 0.00000 -0.00307 -0.00307 -0.00222 D31 1.12971 -0.00003 0.00000 0.00172 0.00172 1.13143 D32 -1.63927 0.00000 0.00000 0.00263 0.00262 -1.63665 D33 3.07130 0.00002 0.00000 0.00205 0.00205 3.07335 D34 0.30232 0.00005 0.00000 0.00295 0.00295 0.30527 D35 -0.60264 0.00000 0.00000 0.00232 0.00232 -0.60032 D36 2.91156 0.00003 0.00000 0.00322 0.00322 2.91478 D37 -1.13125 0.00004 0.00000 0.00195 0.00195 -1.12930 D38 0.60009 0.00000 0.00000 0.00161 0.00161 0.60170 D39 -3.07323 0.00004 0.00000 0.00296 0.00296 -3.07027 D40 1.63770 0.00001 0.00000 0.00106 0.00106 1.63876 D41 -2.91415 -0.00003 0.00000 0.00072 0.00072 -2.91343 D42 -0.30428 0.00000 0.00000 0.00206 0.00206 -0.30222 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007896 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-1.114699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957467 2.676938 -0.050036 2 6 0 -1.235056 1.346656 0.196841 3 6 0 -1.162723 0.393031 -0.799938 4 6 0 -2.708658 0.978275 -2.158478 5 6 0 -3.244727 2.105184 -1.566219 6 6 0 -2.506706 3.261781 -1.406193 7 1 0 -3.290467 0.077047 -2.209657 8 1 0 -1.999150 1.100106 -2.955851 9 1 0 -1.447126 -0.620435 -0.586997 10 1 0 -0.414827 0.497935 -1.563927 11 1 0 -0.198426 2.923327 -0.769185 12 1 0 -1.085664 3.400736 0.732909 13 1 0 -1.834814 1.117019 1.060497 14 1 0 -4.100442 1.970378 -0.927527 15 1 0 -1.785468 3.525158 -2.157486 16 1 0 -2.934270 4.096264 -0.882588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381179 0.000000 3 C 2.412616 1.381377 0.000000 4 C 3.224539 2.802630 2.139639 0.000000 5 C 2.803082 2.778943 2.802391 1.381328 0.000000 6 C 2.140407 2.802591 3.225455 2.412699 1.381304 7 H 4.106858 3.409964 2.571857 1.073933 2.128249 8 H 3.466304 3.253320 2.418166 1.074266 2.119604 9 H 3.376502 2.128102 1.073937 2.572330 3.408701 10 H 2.708207 2.119766 1.074259 2.417825 3.254472 11 H 1.074256 2.119834 2.707991 3.466212 3.253394 12 H 1.073927 2.128129 3.376662 4.106403 3.409692 13 H 2.106269 1.076264 2.106439 3.338361 3.140695 14 H 3.338789 3.140649 3.336840 2.106318 1.076266 15 H 2.417934 3.254486 3.470010 2.709039 2.120226 16 H 2.572038 3.407762 4.105989 3.376485 2.127941 6 7 8 9 10 6 C 0.000000 7 H 3.376739 0.000000 8 H 2.707746 1.808578 0.000000 9 H 4.106749 2.552922 2.979338 0.000000 10 H 3.469824 2.977150 2.193204 1.808531 0.000000 11 H 2.418364 4.442633 3.368717 3.761740 2.561440 12 H 2.571853 4.956487 4.442331 4.247660 3.761879 13 H 3.337065 3.727516 4.019744 2.425548 3.047495 14 H 2.106380 2.425823 3.047442 3.724024 4.019559 15 H 1.074240 3.762607 2.562016 4.445992 3.375655 16 H 1.073935 4.247598 3.761627 4.954414 4.445199 11 12 13 14 15 11 H 0.000000 12 H 1.808700 0.000000 13 H 3.047663 2.425676 0.000000 14 H 4.019815 3.727179 3.132656 0.000000 15 H 2.192779 2.976507 4.019575 3.047826 0.000000 16 H 2.978839 2.551654 3.722941 2.425153 1.808667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069365 1.206735 0.179364 2 6 0 -1.389392 0.001224 -0.413918 3 6 0 -1.070695 -1.205881 0.177295 4 6 0 1.068943 -1.206829 0.179320 5 6 0 1.389550 -0.001223 -0.413800 6 6 0 1.071041 1.205868 0.177370 7 1 0 1.275383 -2.125054 -0.337960 8 1 0 1.094869 -1.279913 1.250783 9 1 0 -1.277534 -2.122729 -0.342270 10 1 0 -1.098333 -1.281316 1.248545 11 1 0 -1.094761 1.280120 1.250809 12 1 0 -1.274989 2.124929 -0.338282 13 1 0 -1.566229 0.002267 -1.475554 14 1 0 1.566424 -0.002304 -1.475432 15 1 0 1.098016 1.282100 1.248562 16 1 0 1.276659 2.122541 -0.342984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353573 3.7593869 2.3805295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8468629568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000025 0.000661 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802128 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070544 0.000038696 0.000022997 2 6 0.000028003 0.000034059 0.000181582 3 6 0.000017493 -0.000070584 -0.000222331 4 6 0.000179151 -0.000133749 -0.000092297 5 6 -0.000094991 0.000154967 0.000051438 6 6 -0.000059694 0.000040792 -0.000022682 7 1 -0.000000289 0.000002894 0.000031811 8 1 0.000018261 -0.000049007 -0.000007568 9 1 -0.000022191 0.000006247 -0.000003839 10 1 -0.000020624 -0.000016857 -0.000037900 11 1 -0.000012430 0.000018460 -0.000001316 12 1 0.000005737 -0.000011875 0.000005307 13 1 -0.000044940 -0.000013414 0.000073645 14 1 -0.000069654 0.000004633 0.000052171 15 1 0.000014036 -0.000024827 0.000011689 16 1 -0.000008412 0.000019565 -0.000042708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222331 RMS 0.000068040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234961 RMS 0.000044610 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 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 --- -0.09789 0.00486 0.01362 0.01591 0.01898 Eigenvalues --- 0.01983 0.03478 0.04069 0.05258 0.05679 Eigenvalues --- 0.06270 0.06410 0.06534 0.06588 0.07437 Eigenvalues --- 0.07771 0.07851 0.08278 0.08514 0.08679 Eigenvalues --- 0.09789 0.10253 0.14208 0.14987 0.15008 Eigenvalues --- 0.15899 0.19220 0.25364 0.34428 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34452 0.34496 Eigenvalues --- 0.34511 0.34598 0.36069 0.38457 0.40074 Eigenvalues --- 0.40752 0.479571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.57639 -0.55312 -0.16069 -0.15608 0.15572 R5 D3 D38 D21 D4 1 0.15137 0.12189 -0.12018 0.11679 0.11628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04677 -0.15608 0.00017 -0.09789 2 R2 -0.55498 0.57639 0.00004 0.00486 3 R3 0.00138 -0.00325 0.00000 0.01362 4 R4 0.00234 -0.00519 0.00000 0.01591 5 R5 -0.04985 0.15137 0.00001 0.01898 6 R6 -0.00112 0.01544 0.00001 0.01983 7 R7 0.62620 -0.55312 0.00006 0.03478 8 R8 -0.00512 0.00095 -0.00001 0.04069 9 R9 -0.00410 0.00903 0.00000 0.05258 10 R10 -0.05239 0.15572 -0.00007 0.05679 11 R11 -0.00512 0.00142 -0.00001 0.06270 12 R12 -0.00410 0.00867 0.00000 0.06410 13 R13 0.04469 -0.16069 -0.00008 0.06534 14 R14 -0.00112 0.01331 -0.00001 0.06588 15 R15 0.00138 -0.00401 0.00001 0.07437 16 R16 0.00234 -0.00477 0.00004 0.07771 17 A1 0.11659 -0.08726 -0.00001 0.07851 18 A2 -0.01185 0.03335 -0.00001 0.08278 19 A3 -0.04207 0.04327 -0.00004 0.08514 20 A4 -0.01413 -0.10389 -0.00002 0.08679 21 A5 0.03629 -0.00292 0.00001 0.09789 22 A6 -0.01897 0.02153 -0.00003 0.10253 23 A7 -0.00026 -0.02679 0.00010 0.14208 24 A8 -0.00807 0.01732 -0.00001 0.14987 25 A9 0.00408 0.01046 0.00002 0.15008 26 A10 -0.08895 0.10117 -0.00002 0.15899 27 A11 0.03608 -0.05765 -0.00002 0.19220 28 A12 0.01644 0.00009 -0.00006 0.25364 29 A13 -0.03317 -0.03418 0.00001 0.34428 30 A14 -0.01831 0.07495 0.00000 0.34437 31 A15 0.02055 -0.01383 0.00000 0.34437 32 A16 -0.09934 0.10525 0.00000 0.34442 33 A17 -0.01868 -0.03776 0.00000 0.34442 34 A18 -0.02318 0.07793 0.00002 0.34452 35 A19 0.03305 -0.04732 0.00000 0.34496 36 A20 0.01876 -0.01110 -0.00001 0.34511 37 A21 0.02191 -0.01539 0.00001 0.34598 38 A22 -0.00632 -0.03094 0.00013 0.36069 39 A23 0.00674 0.01637 -0.00001 0.38457 40 A24 -0.00517 0.01875 -0.00010 0.40074 41 A25 0.14261 -0.09427 -0.00010 0.40752 42 A26 -0.02281 -0.10237 0.00026 0.47957 43 A27 0.02845 0.00021 0.000001000.00000 44 A28 -0.01294 0.02552 0.000001000.00000 45 A29 -0.04498 0.05214 0.000001000.00000 46 A30 -0.02058 0.02143 0.000001000.00000 47 D1 0.02197 -0.04262 0.000001000.00000 48 D2 0.03396 -0.04824 0.000001000.00000 49 D3 -0.02689 0.12189 0.000001000.00000 50 D4 -0.01489 0.11628 0.000001000.00000 51 D5 0.12909 -0.08701 0.000001000.00000 52 D6 0.14109 -0.09262 0.000001000.00000 53 D7 -0.00140 -0.00869 0.000001000.00000 54 D8 -0.00502 0.00998 0.000001000.00000 55 D9 0.01788 0.01128 0.000001000.00000 56 D10 0.00156 -0.01846 0.000001000.00000 57 D11 -0.00206 0.00021 0.000001000.00000 58 D12 0.02084 0.00151 0.000001000.00000 59 D13 -0.01676 -0.02039 0.000001000.00000 60 D14 -0.02038 -0.00172 0.000001000.00000 61 D15 0.00252 -0.00042 0.000001000.00000 62 D16 0.08611 -0.03963 0.000001000.00000 63 D17 0.17278 -0.04071 0.000001000.00000 64 D18 0.01675 0.10978 0.000001000.00000 65 D19 0.07165 -0.03262 0.000001000.00000 66 D20 0.15831 -0.03370 0.000001000.00000 67 D21 0.00228 0.11679 0.000001000.00000 68 D22 -0.00330 -0.01682 0.000001000.00000 69 D23 0.00787 0.00921 0.000001000.00000 70 D24 -0.00705 0.01174 0.000001000.00000 71 D25 -0.01317 -0.05432 0.000001000.00000 72 D26 -0.00200 -0.02829 0.000001000.00000 73 D27 -0.01692 -0.02577 0.000001000.00000 74 D28 -0.00029 -0.05546 0.000001000.00000 75 D29 0.01087 -0.02943 0.000001000.00000 76 D30 -0.00404 -0.02691 0.000001000.00000 77 D31 -0.09740 0.06412 0.000001000.00000 78 D32 -0.08212 0.04713 0.000001000.00000 79 D33 -0.17479 0.06858 0.000001000.00000 80 D34 -0.15951 0.05158 0.000001000.00000 81 D35 -0.01684 -0.08753 0.000001000.00000 82 D36 -0.00157 -0.10453 0.000001000.00000 83 D37 -0.02031 0.04939 0.000001000.00000 84 D38 0.03346 -0.12018 0.000001000.00000 85 D39 -0.13449 0.09054 0.000001000.00000 86 D40 -0.03317 0.06591 0.000001000.00000 87 D41 0.02061 -0.10367 0.000001000.00000 88 D42 -0.14735 0.10705 0.000001000.00000 RFO step: Lambda0=3.088031527D-07 Lambda=-9.94225043D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101862 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00008 0.00000 0.00053 0.00053 2.61058 R2 4.04478 0.00011 0.00000 -0.00080 -0.00080 4.04399 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R4 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R5 2.61042 0.00023 0.00000 0.00023 0.00023 2.61066 R6 2.03384 0.00009 0.00000 0.00022 0.00022 2.03406 R7 4.04333 -0.00008 0.00000 0.00046 0.00046 4.04379 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03006 0.00001 0.00000 -0.00001 -0.00001 2.03004 R10 2.61033 0.00023 0.00000 0.00029 0.00029 2.61063 R11 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R12 2.03007 0.00001 0.00000 -0.00002 -0.00002 2.03005 R13 2.61029 0.00002 0.00000 0.00031 0.00031 2.61060 R14 2.03385 0.00009 0.00000 0.00020 0.00020 2.03405 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80385 0.00001 0.00000 0.00050 0.00050 1.80435 A2 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A3 2.08844 0.00000 0.00000 -0.00028 -0.00029 2.08815 A4 1.59540 -0.00003 0.00000 -0.00020 -0.00020 1.59520 A5 1.76335 0.00001 0.00000 0.00062 0.00062 1.76397 A6 2.00184 0.00000 0.00000 -0.00021 -0.00021 2.00163 A7 2.12398 -0.00005 0.00000 -0.00017 -0.00017 2.12381 A8 2.04984 0.00002 0.00000 0.00006 0.00006 2.04991 A9 2.04983 0.00003 0.00000 0.00005 0.00005 2.04988 A10 1.80442 0.00003 0.00000 0.00005 0.00005 1.80446 A11 2.08809 -0.00002 0.00000 -0.00007 -0.00007 2.08802 A12 2.07398 0.00004 0.00000 0.00050 0.00050 2.07448 A13 1.76469 -0.00001 0.00000 -0.00067 -0.00067 1.76402 A14 1.59555 -0.00004 0.00000 -0.00039 -0.00039 1.59516 A15 2.00153 0.00000 0.00000 0.00010 0.00010 2.00163 A16 1.80422 0.00004 0.00000 0.00022 0.00022 1.80444 A17 1.76415 -0.00002 0.00000 -0.00032 -0.00032 1.76383 A18 1.59591 -0.00003 0.00000 -0.00063 -0.00063 1.59528 A19 2.08841 -0.00002 0.00000 -0.00019 -0.00019 2.08822 A20 2.07378 0.00003 0.00000 0.00051 0.00051 2.07429 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12401 -0.00004 0.00000 -0.00034 -0.00034 2.12367 A23 2.04971 0.00004 0.00000 0.00026 0.00026 2.04996 A24 2.04984 0.00000 0.00000 0.00012 0.00012 2.04996 A25 1.80425 0.00001 0.00000 0.00024 0.00023 1.80448 A26 1.59495 -0.00003 0.00000 0.00012 0.00012 1.59507 A27 1.76356 0.00003 0.00000 0.00046 0.00046 1.76401 A28 2.07486 0.00000 0.00000 -0.00043 -0.00043 2.07443 A29 2.08793 0.00000 0.00000 0.00017 0.00017 2.08810 A30 2.00179 0.00000 0.00000 -0.00017 -0.00017 2.00162 D1 1.13161 -0.00003 0.00000 -0.00119 -0.00119 1.13041 D2 -1.63678 -0.00002 0.00000 -0.00102 -0.00102 -1.63780 D3 -0.59952 -0.00001 0.00000 -0.00126 -0.00126 -0.60078 D4 2.91527 0.00001 0.00000 -0.00109 -0.00109 2.91418 D5 3.07228 0.00000 0.00000 -0.00020 -0.00020 3.07208 D6 0.30389 0.00001 0.00000 -0.00003 -0.00003 0.30386 D7 -0.00224 0.00000 0.00000 0.00164 0.00164 -0.00060 D8 -2.09935 0.00001 0.00000 0.00201 0.00201 -2.09733 D9 2.16800 0.00002 0.00000 0.00211 0.00211 2.17010 D10 2.09443 0.00000 0.00000 0.00167 0.00167 2.09610 D11 -0.00268 0.00001 0.00000 0.00205 0.00205 -0.00062 D12 -2.01852 0.00001 0.00000 0.00214 0.00214 -2.01637 D13 -2.17279 0.00000 0.00000 0.00149 0.00149 -2.17130 D14 2.01329 0.00001 0.00000 0.00187 0.00187 2.01516 D15 -0.00255 0.00001 0.00000 0.00196 0.00196 -0.00059 D16 -1.12974 0.00002 0.00000 -0.00005 -0.00005 -1.12979 D17 -3.07231 0.00003 0.00000 0.00079 0.00079 -3.07152 D18 0.60178 0.00000 0.00000 -0.00032 -0.00032 0.60146 D19 1.63865 0.00000 0.00000 -0.00021 -0.00021 1.63844 D20 -0.30392 0.00001 0.00000 0.00062 0.00062 -0.30330 D21 -2.91302 -0.00002 0.00000 -0.00049 -0.00049 -2.91350 D22 -0.00208 0.00001 0.00000 0.00131 0.00131 -0.00076 D23 -2.17308 0.00003 0.00000 0.00156 0.00156 -2.17151 D24 2.09417 0.00004 0.00000 0.00170 0.00170 2.09587 D25 2.16888 -0.00001 0.00000 0.00097 0.00097 2.16984 D26 -0.00212 0.00001 0.00000 0.00122 0.00122 -0.00090 D27 -2.01806 0.00002 0.00000 0.00135 0.00135 -2.01671 D28 -2.09846 -0.00002 0.00000 0.00090 0.00090 -2.09756 D29 2.01372 -0.00001 0.00000 0.00115 0.00115 2.01487 D30 -0.00222 0.00001 0.00000 0.00129 0.00129 -0.00093 D31 1.13143 -0.00001 0.00000 -0.00092 -0.00092 1.13051 D32 -1.63665 0.00000 0.00000 -0.00107 -0.00107 -1.63772 D33 3.07335 -0.00002 0.00000 -0.00125 -0.00125 3.07209 D34 0.30527 -0.00001 0.00000 -0.00140 -0.00140 0.30387 D35 -0.60032 0.00000 0.00000 -0.00048 -0.00048 -0.60080 D36 2.91478 0.00000 0.00000 -0.00062 -0.00062 2.91416 D37 -1.12930 0.00002 0.00000 -0.00055 -0.00055 -1.12985 D38 0.60170 -0.00001 0.00000 -0.00041 -0.00041 0.60129 D39 -3.07027 -0.00002 0.00000 -0.00136 -0.00136 -3.07163 D40 1.63876 0.00002 0.00000 -0.00038 -0.00038 1.63838 D41 -2.91343 -0.00001 0.00000 -0.00024 -0.00024 -2.91367 D42 -0.30222 -0.00002 0.00000 -0.00119 -0.00119 -0.30341 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-3.427274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958107 2.677176 -0.049466 2 6 0 -1.234744 1.346330 0.197014 3 6 0 -1.162082 0.393257 -0.800439 4 6 0 -2.709154 0.978118 -2.158235 5 6 0 -3.244987 2.105445 -1.566194 6 6 0 -2.506136 3.261749 -1.406453 7 1 0 -3.290980 0.076837 -2.208210 8 1 0 -1.999784 1.099013 -2.955860 9 1 0 -1.446386 -0.620365 -0.588111 10 1 0 -0.414913 0.498857 -1.565032 11 1 0 -0.198704 2.924384 -0.767947 12 1 0 -1.086762 3.400370 0.733974 13 1 0 -1.834200 1.115843 1.060798 14 1 0 -4.101019 1.971323 -0.927602 15 1 0 -1.784535 3.523864 -2.157849 16 1 0 -2.933498 4.097200 -0.884225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412853 1.381500 0.000000 4 C 3.224884 2.802974 2.139884 0.000000 5 C 2.803063 2.779611 2.802938 1.381483 0.000000 6 C 2.139985 2.802922 3.225210 2.412750 1.381468 7 H 4.106610 3.409520 2.571798 1.073930 2.128274 8 H 3.467394 3.253777 2.417783 1.074257 2.120049 9 H 3.376734 2.128169 1.073937 2.571968 3.409055 10 H 2.708704 2.120175 1.074251 2.417668 3.254296 11 H 1.074253 2.120090 2.708460 3.467450 3.253874 12 H 1.073936 2.128216 3.376808 4.106621 3.409624 13 H 2.106654 1.076380 2.106675 3.338666 3.141771 14 H 3.338750 3.141800 3.338235 2.106704 1.076374 15 H 2.417673 3.254121 3.468531 2.708458 2.120115 16 H 2.572053 3.409124 4.106596 3.376700 2.128190 6 7 8 9 10 6 C 0.000000 7 H 3.376752 0.000000 8 H 2.708225 1.808594 0.000000 9 H 4.106526 2.552125 2.978044 0.000000 10 H 3.468707 2.977170 2.192351 1.808583 0.000000 11 H 2.417798 4.443540 3.370879 3.762219 2.562278 12 H 2.572016 4.955895 4.443504 4.247770 3.762391 13 H 3.338224 3.726682 4.020105 2.425637 3.047955 14 H 2.106691 2.425943 3.047941 3.725476 4.020180 15 H 1.074248 3.762168 2.561847 4.444441 3.373123 16 H 1.073936 4.247829 3.761997 4.955260 4.444641 11 12 13 14 15 11 H 0.000000 12 H 1.808584 0.000000 13 H 3.047946 2.425808 0.000000 14 H 4.020183 3.726762 3.134334 0.000000 15 H 2.192273 2.977377 4.020040 3.047949 0.000000 16 H 2.977938 2.552366 3.725595 2.425766 1.808576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069591 1.206672 0.178667 2 6 0 -1.389794 0.000525 -0.413880 3 6 0 -1.070346 -1.206180 0.178031 4 6 0 1.069537 -1.206626 0.178689 5 6 0 1.389816 -0.000513 -0.413942 6 6 0 1.070394 1.206124 0.178047 7 1 0 1.275526 -2.124414 -0.339538 8 1 0 1.095489 -1.280765 1.250070 9 1 0 -1.276598 -2.123386 -0.341137 10 1 0 -1.096862 -1.281304 1.249323 11 1 0 -1.095475 1.280974 1.250034 12 1 0 -1.275674 2.124383 -0.339672 13 1 0 -1.567162 0.000856 -1.475546 14 1 0 1.567172 -0.000856 -1.475603 15 1 0 1.096798 1.281081 1.249351 16 1 0 1.276691 2.123414 -0.340951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348110 3.7587794 2.3801775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302268070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000009 -0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802460 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003281 -0.000036923 0.000014205 2 6 0.000021429 0.000006222 -0.000017293 3 6 -0.000018848 0.000024440 0.000009436 4 6 0.000003218 0.000013913 0.000019875 5 6 0.000026452 0.000006915 -0.000020139 6 6 -0.000025104 -0.000011210 -0.000003138 7 1 -0.000012492 0.000006135 -0.000002312 8 1 -0.000003469 -0.000004233 0.000002961 9 1 0.000013145 -0.000002215 0.000005026 10 1 -0.000004649 0.000008894 0.000002011 11 1 -0.000003432 -0.000003194 -0.000000430 12 1 -0.000002342 -0.000005362 0.000002066 13 1 -0.000003568 0.000006477 -0.000011632 14 1 0.000010098 -0.000002855 0.000002777 15 1 0.000002678 -0.000007650 0.000003105 16 1 -0.000006398 0.000000647 -0.000006520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036923 RMS 0.000012081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042076 RMS 0.000008342 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 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 --- -0.09853 0.00342 0.01380 0.01577 0.01885 Eigenvalues --- 0.01985 0.03559 0.04068 0.05254 0.05746 Eigenvalues --- 0.06269 0.06410 0.06509 0.06585 0.07452 Eigenvalues --- 0.07813 0.07850 0.08279 0.08505 0.08676 Eigenvalues --- 0.09796 0.10231 0.14220 0.14984 0.15011 Eigenvalues --- 0.15901 0.19218 0.25170 0.34427 0.34437 Eigenvalues --- 0.34437 0.34442 0.34442 0.34454 0.34498 Eigenvalues --- 0.34514 0.34598 0.36051 0.38461 0.40093 Eigenvalues --- 0.40766 0.484021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R5 1 0.57620 -0.55816 -0.15929 0.15867 0.15468 R1 D4 D38 D3 D41 1 -0.15357 0.12284 -0.12097 0.12008 -0.11328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04681 -0.15357 0.00001 -0.09853 2 R2 -0.55485 0.57620 0.00001 0.00342 3 R3 0.00139 -0.00282 0.00000 0.01380 4 R4 0.00235 -0.00514 0.00000 0.01577 5 R5 -0.04981 0.15468 0.00001 0.01885 6 R6 -0.00110 0.01588 0.00000 0.01985 7 R7 0.62638 -0.55816 0.00000 0.03559 8 R8 -0.00511 0.00098 0.00000 0.04068 9 R9 -0.00409 0.00960 0.00000 0.05254 10 R10 -0.05237 0.15867 0.00001 0.05746 11 R11 -0.00511 0.00119 0.00000 0.06269 12 R12 -0.00409 0.00939 0.00000 0.06410 13 R13 0.04471 -0.15929 0.00000 0.06509 14 R14 -0.00110 0.01357 0.00000 0.06585 15 R15 0.00139 -0.00365 0.00000 0.07452 16 R16 0.00235 -0.00486 -0.00001 0.07813 17 A1 0.11651 -0.08886 0.00000 0.07850 18 A2 -0.01191 0.03325 0.00000 0.08279 19 A3 -0.04214 0.04427 -0.00001 0.08505 20 A4 -0.01404 -0.10096 0.00000 0.08676 21 A5 0.03632 -0.00416 0.00000 0.09796 22 A6 -0.01900 0.02082 0.00000 0.10231 23 A7 -0.00033 -0.02776 0.00002 0.14220 24 A8 -0.00802 0.01686 0.00000 0.14984 25 A9 0.00412 0.00920 0.00000 0.15011 26 A10 -0.08900 0.10011 0.00000 0.15901 27 A11 0.03603 -0.05513 0.00000 0.19218 28 A12 0.01638 -0.00239 0.00002 0.25170 29 A13 -0.03319 -0.03432 0.00000 0.34427 30 A14 -0.01822 0.07712 0.00000 0.34437 31 A15 0.02050 -0.01433 0.00000 0.34437 32 A16 -0.09940 0.10492 0.00000 0.34442 33 A17 -0.01866 -0.03803 0.00000 0.34442 34 A18 -0.02311 0.07953 0.00000 0.34454 35 A19 0.03298 -0.04624 -0.00001 0.34498 36 A20 0.01876 -0.01227 0.00000 0.34514 37 A21 0.02188 -0.01575 0.00000 0.34598 38 A22 -0.00623 -0.03144 -0.00002 0.36051 39 A23 0.00671 0.01542 0.00001 0.38461 40 A24 -0.00521 0.01734 0.00000 0.40093 41 A25 0.14254 -0.09567 0.00001 0.40766 42 A26 -0.02270 -0.09879 -0.00007 0.48402 43 A27 0.02846 -0.00190 0.000001000.00000 44 A28 -0.01297 0.02584 0.000001000.00000 45 A29 -0.04508 0.05245 0.000001000.00000 46 A30 -0.02061 0.02102 0.000001000.00000 47 D1 0.02211 -0.04196 0.000001000.00000 48 D2 0.03402 -0.03920 0.000001000.00000 49 D3 -0.02679 0.12008 0.000001000.00000 50 D4 -0.01488 0.12284 0.000001000.00000 51 D5 0.12917 -0.08852 0.000001000.00000 52 D6 0.14109 -0.08576 0.000001000.00000 53 D7 -0.00128 -0.00425 0.000001000.00000 54 D8 -0.00490 0.01333 0.000001000.00000 55 D9 0.01801 0.01455 0.000001000.00000 56 D10 0.00163 -0.01360 0.000001000.00000 57 D11 -0.00199 0.00397 0.000001000.00000 58 D12 0.02092 0.00520 0.000001000.00000 59 D13 -0.01670 -0.01580 0.000001000.00000 60 D14 -0.02032 0.00178 0.000001000.00000 61 D15 0.00259 0.00300 0.000001000.00000 62 D16 0.08594 -0.04548 0.000001000.00000 63 D17 0.17267 -0.04684 0.000001000.00000 64 D18 0.01658 0.10514 0.000001000.00000 65 D19 0.07155 -0.04668 0.000001000.00000 66 D20 0.15829 -0.04804 0.000001000.00000 67 D21 0.00220 0.10395 0.000001000.00000 68 D22 -0.00332 -0.01123 0.000001000.00000 69 D23 0.00791 0.01388 0.000001000.00000 70 D24 -0.00701 0.01647 0.000001000.00000 71 D25 -0.01318 -0.04650 0.000001000.00000 72 D26 -0.00195 -0.02138 0.000001000.00000 73 D27 -0.01688 -0.01880 0.000001000.00000 74 D28 -0.00030 -0.04771 0.000001000.00000 75 D29 0.01094 -0.02259 0.000001000.00000 76 D30 -0.00399 -0.02001 0.000001000.00000 77 D31 -0.09730 0.06416 0.000001000.00000 78 D32 -0.08209 0.05608 0.000001000.00000 79 D33 -0.17471 0.06854 0.000001000.00000 80 D34 -0.15951 0.06046 0.000001000.00000 81 D35 -0.01673 -0.08890 0.000001000.00000 82 D36 -0.00153 -0.09698 0.000001000.00000 83 D37 -0.02046 0.04500 0.000001000.00000 84 D38 0.03332 -0.12097 0.000001000.00000 85 D39 -0.13463 0.08962 0.000001000.00000 86 D40 -0.03324 0.05269 0.000001000.00000 87 D41 0.02054 -0.11328 0.000001000.00000 88 D42 -0.14741 0.09731 0.000001000.00000 RFO step: Lambda0=1.251318923D-09 Lambda=-3.85501077D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029930 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00004 0.00000 -0.00009 -0.00009 2.61049 R2 4.04399 0.00001 0.00000 -0.00006 -0.00006 4.04392 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00003 0.00000 -0.00011 -0.00011 2.61055 R6 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04379 0.00000 0.00000 -0.00001 -0.00001 4.04378 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61063 -0.00003 0.00000 -0.00008 -0.00008 2.61054 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R13 2.61060 -0.00003 0.00000 -0.00008 -0.00008 2.61051 R14 2.03405 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80435 0.00000 0.00000 0.00001 0.00001 1.80436 A2 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A3 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A4 1.59520 0.00000 0.00000 -0.00003 -0.00003 1.59517 A5 1.76397 0.00000 0.00000 0.00011 0.00011 1.76408 A6 2.00163 0.00000 0.00000 0.00001 0.00001 2.00164 A7 2.12381 0.00000 0.00000 -0.00001 -0.00001 2.12380 A8 2.04991 0.00000 0.00000 0.00002 0.00002 2.04993 A9 2.04988 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80441 A11 2.08802 0.00000 0.00000 -0.00001 -0.00001 2.08800 A12 2.07448 0.00000 0.00000 -0.00002 -0.00002 2.07446 A13 1.76402 0.00001 0.00000 -0.00005 -0.00005 1.76397 A14 1.59516 0.00000 0.00000 0.00010 0.00010 1.59526 A15 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 A16 1.80444 0.00000 0.00000 -0.00003 -0.00003 1.80441 A17 1.76383 0.00001 0.00000 0.00007 0.00007 1.76390 A18 1.59528 0.00000 0.00000 0.00003 0.00003 1.59531 A19 2.08822 0.00000 0.00000 -0.00007 -0.00007 2.08815 A20 2.07429 0.00000 0.00000 0.00002 0.00002 2.07431 A21 2.00165 0.00000 0.00000 0.00002 0.00002 2.00167 A22 2.12367 0.00001 0.00000 -0.00001 -0.00001 2.12366 A23 2.04996 -0.00001 0.00000 0.00000 0.00000 2.04997 A24 2.04996 0.00000 0.00000 0.00004 0.00004 2.05001 A25 1.80448 0.00000 0.00000 -0.00007 -0.00007 1.80441 A26 1.59507 0.00000 0.00000 0.00003 0.00003 1.59510 A27 1.76401 0.00001 0.00000 0.00008 0.00008 1.76409 A28 2.07443 0.00000 0.00000 -0.00010 -0.00010 2.07433 A29 2.08810 0.00000 0.00000 0.00006 0.00006 2.08816 A30 2.00162 0.00000 0.00000 0.00001 0.00001 2.00164 D1 1.13041 0.00000 0.00000 -0.00016 -0.00016 1.13026 D2 -1.63780 0.00000 0.00000 -0.00021 -0.00021 -1.63801 D3 -0.60078 0.00000 0.00000 -0.00012 -0.00012 -0.60091 D4 2.91418 0.00000 0.00000 -0.00017 -0.00017 2.91401 D5 3.07208 0.00000 0.00000 -0.00003 -0.00003 3.07205 D6 0.30386 0.00000 0.00000 -0.00008 -0.00008 0.30378 D7 -0.00060 0.00000 0.00000 0.00047 0.00047 -0.00014 D8 -2.09733 0.00000 0.00000 0.00057 0.00057 -2.09676 D9 2.17010 0.00000 0.00000 0.00054 0.00054 2.17064 D10 2.09610 0.00000 0.00000 0.00045 0.00045 2.09656 D11 -0.00062 0.00000 0.00000 0.00055 0.00055 -0.00007 D12 -2.01637 0.00000 0.00000 0.00052 0.00052 -2.01585 D13 -2.17130 0.00000 0.00000 0.00047 0.00047 -2.17083 D14 2.01516 0.00000 0.00000 0.00057 0.00057 2.01573 D15 -0.00059 0.00000 0.00000 0.00054 0.00054 -0.00005 D16 -1.12979 0.00000 0.00000 -0.00027 -0.00027 -1.13006 D17 -3.07152 -0.00001 0.00000 -0.00017 -0.00017 -3.07169 D18 0.60146 0.00000 0.00000 -0.00018 -0.00018 0.60128 D19 1.63844 0.00000 0.00000 -0.00022 -0.00022 1.63822 D20 -0.30330 -0.00001 0.00000 -0.00011 -0.00011 -0.30341 D21 -2.91350 0.00000 0.00000 -0.00013 -0.00013 -2.91363 D22 -0.00076 0.00000 0.00000 0.00044 0.00044 -0.00032 D23 -2.17151 0.00000 0.00000 0.00050 0.00050 -2.17101 D24 2.09587 0.00000 0.00000 0.00047 0.00047 2.09634 D25 2.16984 0.00000 0.00000 0.00039 0.00039 2.17023 D26 -0.00090 0.00000 0.00000 0.00045 0.00045 -0.00046 D27 -2.01671 0.00000 0.00000 0.00041 0.00041 -2.01629 D28 -2.09756 0.00000 0.00000 0.00044 0.00044 -2.09712 D29 2.01487 0.00001 0.00000 0.00050 0.00050 2.01537 D30 -0.00093 0.00000 0.00000 0.00046 0.00046 -0.00046 D31 1.13051 0.00000 0.00000 -0.00011 -0.00011 1.13040 D32 -1.63772 0.00000 0.00000 -0.00023 -0.00023 -1.63795 D33 3.07209 0.00001 0.00000 -0.00008 -0.00008 3.07201 D34 0.30387 0.00001 0.00000 -0.00020 -0.00020 0.30366 D35 -0.60080 0.00000 0.00000 -0.00013 -0.00013 -0.60093 D36 2.91416 0.00000 0.00000 -0.00025 -0.00025 2.91391 D37 -1.12985 0.00000 0.00000 -0.00032 -0.00032 -1.13017 D38 0.60129 0.00000 0.00000 -0.00036 -0.00036 0.60093 D39 -3.07163 0.00000 0.00000 -0.00040 -0.00040 -3.07203 D40 1.63838 0.00000 0.00000 -0.00021 -0.00021 1.63817 D41 -2.91367 -0.00001 0.00000 -0.00025 -0.00025 -2.91392 D42 -0.30341 -0.00001 0.00000 -0.00029 -0.00029 -0.30369 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.864939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3635 1.5482 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0743 1.0885 1.0979 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 1.5482 3.821 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0743 1.0979 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0743 1.0979 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0885 1.0979 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3818 61.0022 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.854 121.6503 113.0344 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.6424 121.8734 112.9191 -DE/DX = 0.0 ! ! A4 A(6,1,11) 91.3983 112.0017 112.9157 -DE/DX = 0.0 ! ! A5 A(6,1,12) 101.068 98.0377 111.412 -DE/DX = 0.0 ! ! A6 A(11,1,12) 114.685 116.4756 106.6635 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6854 125.2859 125.286 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.451 118.9853 115.7242 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.4497 115.7242 118.9852 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 100.0 58.889 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.6345 112.9191 121.8735 -DE/DX = 0.0 ! ! A12 A(2,3,10) 118.8587 113.0344 121.6503 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.0709 111.412 101.8046 -DE/DX = 0.0 ! ! A14 A(4,3,10) 91.3959 112.9157 110.0797 -DE/DX = 0.0 ! ! A15 A(9,3,10) 114.6849 106.6635 116.4756 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3868 100.0 56.1911 -DE/DX = 0.0 ! ! A17 A(3,4,7) 101.06 111.412 106.9214 -DE/DX = 0.0 ! ! A18 A(3,4,8) 91.4027 112.9157 107.3622 -DE/DX = 0.0 ! ! A19 A(5,4,7) 119.6464 112.9191 121.8734 -DE/DX = 0.0 ! ! A20 A(5,4,8) 118.8479 113.0344 121.6503 -DE/DX = 0.0 ! ! A21 A(7,4,8) 114.6861 106.6635 116.4756 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6773 125.286 125.2859 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4542 115.7242 118.9853 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4543 118.9852 115.7242 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3894 61.0016 112.6666 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3908 112.0023 109.6089 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0705 98.0377 108.1871 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.856 121.6503 109.7349 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6393 121.8735 109.7908 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6846 116.4756 106.6635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.768 98.5696 118.5732 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -93.8392 -80.6171 -60.6372 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -34.4224 -0.7253 -1.7323 -DE/DX = 0.0 ! ! D4 D(11,1,2,13) 166.9704 -179.9119 179.0573 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 176.0171 179.5723 -122.9353 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 17.4098 0.3856 57.8544 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0346 -0.0001 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1683 -115.0311 -122.496 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3377 122.1035 121.5625 -DE/DX = 0.0 ! ! D10 D(11,1,6,5) 120.0979 115.0312 120.3916 -DE/DX = 0.0 ! ! D11 D(11,1,6,15) -0.0358 0.0003 -2.1046 -DE/DX = 0.0 ! ! D12 D(11,1,6,16) -115.5298 -122.8651 -118.0461 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -124.4063 -122.1037 -119.5971 -DE/DX = 0.0 ! ! D14 D(12,1,6,15) 115.4601 122.8654 117.9068 -DE/DX = 0.0 ! ! D15 D(12,1,6,16) -0.0339 0.0 1.9653 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.732 -118.5719 -94.96 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -175.9853 122.9365 -179.5724 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 34.461 1.7335 0.7251 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) 93.8755 60.6383 84.2268 -DE/DX = 0.0 ! ! D20 D(13,2,3,9) -17.3778 -57.8533 -0.3857 -DE/DX = 0.0 ! ! D21 D(13,2,3,10) -166.9315 -179.0562 179.9119 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0437 0.0 -2.7731 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) -124.4184 -119.5972 -120.1948 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 120.0845 120.3914 114.1181 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 124.3229 119.5973 117.4887 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -0.0518 0.0 0.067 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -115.5488 -120.0114 -125.6201 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -120.1815 -120.3914 -118.3641 -DE/DX = 0.0 ! ! D29 D(10,3,4,7) 115.4438 120.0114 124.2142 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) -0.0533 0.0 -1.4729 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7733 118.5732 89.7961 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8342 -60.6372 -89.3905 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) 176.0179 -122.9353 179.5723 -DE/DX = 0.0 ! ! D34 D(7,4,5,14) 17.4103 57.8544 0.3856 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -34.4233 -1.7323 -0.7253 -DE/DX = 0.0 ! ! D36 D(8,4,5,14) 166.9692 179.0573 -179.9119 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7354 -98.5702 -118.5719 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.4513 0.7251 3.8534 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9914 -179.5724 120.7805 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8721 80.6165 60.6383 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9412 179.9119 -176.9364 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.3839 -0.3857 -60.0093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958107 2.677176 -0.049466 2 6 0 -1.234744 1.346330 0.197014 3 6 0 -1.162082 0.393257 -0.800439 4 6 0 -2.709154 0.978118 -2.158235 5 6 0 -3.244987 2.105445 -1.566194 6 6 0 -2.506136 3.261749 -1.406453 7 1 0 -3.290980 0.076837 -2.208210 8 1 0 -1.999784 1.099013 -2.955860 9 1 0 -1.446386 -0.620365 -0.588111 10 1 0 -0.414913 0.498857 -1.565032 11 1 0 -0.198704 2.924384 -0.767947 12 1 0 -1.086762 3.400370 0.733974 13 1 0 -1.834200 1.115843 1.060798 14 1 0 -4.101019 1.971323 -0.927602 15 1 0 -1.784535 3.523864 -2.157849 16 1 0 -2.933498 4.097200 -0.884225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412853 1.381500 0.000000 4 C 3.224884 2.802974 2.139884 0.000000 5 C 2.803063 2.779611 2.802938 1.381483 0.000000 6 C 2.139985 2.802922 3.225210 2.412750 1.381468 7 H 4.106610 3.409520 2.571798 1.073930 2.128274 8 H 3.467394 3.253777 2.417783 1.074257 2.120049 9 H 3.376734 2.128169 1.073937 2.571968 3.409055 10 H 2.708704 2.120175 1.074251 2.417668 3.254296 11 H 1.074253 2.120090 2.708460 3.467450 3.253874 12 H 1.073936 2.128216 3.376808 4.106621 3.409624 13 H 2.106654 1.076380 2.106675 3.338666 3.141771 14 H 3.338750 3.141800 3.338235 2.106704 1.076374 15 H 2.417673 3.254121 3.468531 2.708458 2.120115 16 H 2.572053 3.409124 4.106596 3.376700 2.128190 6 7 8 9 10 6 C 0.000000 7 H 3.376752 0.000000 8 H 2.708225 1.808594 0.000000 9 H 4.106526 2.552125 2.978044 0.000000 10 H 3.468707 2.977170 2.192351 1.808583 0.000000 11 H 2.417798 4.443540 3.370879 3.762219 2.562278 12 H 2.572016 4.955895 4.443504 4.247770 3.762391 13 H 3.338224 3.726682 4.020105 2.425637 3.047955 14 H 2.106691 2.425943 3.047941 3.725476 4.020180 15 H 1.074248 3.762168 2.561847 4.444441 3.373123 16 H 1.073936 4.247829 3.761997 4.955260 4.444641 11 12 13 14 15 11 H 0.000000 12 H 1.808584 0.000000 13 H 3.047946 2.425808 0.000000 14 H 4.020183 3.726762 3.134334 0.000000 15 H 2.192273 2.977377 4.020040 3.047949 0.000000 16 H 2.977938 2.552366 3.725595 2.425766 1.808576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069591 1.206672 0.178667 2 6 0 -1.389794 0.000525 -0.413880 3 6 0 -1.070346 -1.206180 0.178031 4 6 0 1.069537 -1.206626 0.178689 5 6 0 1.389816 -0.000513 -0.413942 6 6 0 1.070394 1.206124 0.178047 7 1 0 1.275526 -2.124414 -0.339538 8 1 0 1.095489 -1.280765 1.250070 9 1 0 -1.276598 -2.123386 -0.341137 10 1 0 -1.096862 -1.281304 1.249323 11 1 0 -1.095475 1.280974 1.250034 12 1 0 -1.275674 2.124383 -0.339672 13 1 0 -1.567162 0.000856 -1.475546 14 1 0 1.567172 -0.000856 -1.475603 15 1 0 1.096798 1.281081 1.249351 16 1 0 1.276691 2.123414 -0.340951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348110 3.7587794 2.3801775 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52290 -0.50443 -0.48518 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48105 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84104 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00486 1.01016 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09472 1.12985 1.16181 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25785 1.31742 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37357 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61232 1.78581 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97388 2.11070 2.63461 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342107 0.439258 -0.105788 -0.020014 -0.032990 0.081144 2 C 0.439258 5.281951 0.439205 -0.032999 -0.086032 -0.032995 3 C -0.105788 0.439205 5.342159 0.081212 -0.033000 -0.020013 4 C -0.020014 -0.032999 0.081212 5.342123 0.439203 -0.105821 5 C -0.032990 -0.086032 -0.033000 0.439203 5.281977 0.439263 6 C 0.081144 -0.032995 -0.020013 -0.105821 0.439263 5.342132 7 H 0.000120 0.000417 -0.009505 0.392449 -0.044211 0.003246 8 H 0.000333 -0.000076 -0.016287 0.395188 -0.054310 0.000911 9 H 0.003247 -0.044232 0.392453 -0.009495 0.000418 0.000120 10 H 0.000909 -0.054283 0.395180 -0.016283 -0.000075 0.000332 11 H 0.395187 -0.054303 0.000911 0.000333 -0.000075 -0.016284 12 H 0.392452 -0.044220 0.003246 0.000120 0.000417 -0.009496 13 H -0.043469 0.407756 -0.043467 0.000475 -0.000293 0.000473 14 H 0.000475 -0.000294 0.000473 -0.043460 0.407753 -0.043459 15 H -0.016282 -0.000076 0.000332 0.000908 -0.054294 0.395187 16 H -0.009491 0.000417 0.000120 0.003247 -0.044226 0.392454 7 8 9 10 11 12 1 C 0.000120 0.000333 0.003247 0.000909 0.395187 0.392452 2 C 0.000417 -0.000076 -0.044232 -0.054283 -0.054303 -0.044220 3 C -0.009505 -0.016287 0.392453 0.395180 0.000911 0.003246 4 C 0.392449 0.395188 -0.009495 -0.016283 0.000333 0.000120 5 C -0.044211 -0.054310 0.000418 -0.000075 -0.000075 0.000417 6 C 0.003246 0.000911 0.000120 0.000332 -0.016284 -0.009496 7 H 0.468324 -0.023483 -0.000081 0.000226 -0.000004 -0.000001 8 H -0.023483 0.477444 0.000227 -0.001576 -0.000069 -0.000004 9 H -0.000081 0.000227 0.468359 -0.023487 -0.000029 -0.000059 10 H 0.000226 -0.001576 -0.023487 0.477407 0.001744 -0.000029 11 H -0.000004 -0.000069 -0.000029 0.001744 0.477441 -0.023486 12 H -0.000001 -0.000004 -0.000059 -0.000029 -0.023486 0.468335 13 H -0.000007 -0.000006 -0.002370 0.002373 0.002374 -0.002369 14 H -0.002367 0.002374 -0.000007 -0.000006 -0.000006 -0.000007 15 H -0.000029 0.001745 -0.000004 -0.000069 -0.001575 0.000226 16 H -0.000059 -0.000029 -0.000001 -0.000004 0.000227 -0.000081 13 14 15 16 1 C -0.043469 0.000475 -0.016282 -0.009491 2 C 0.407756 -0.000294 -0.000076 0.000417 3 C -0.043467 0.000473 0.000332 0.000120 4 C 0.000475 -0.043460 0.000908 0.003247 5 C -0.000293 0.407753 -0.054294 -0.044226 6 C 0.000473 -0.043459 0.395187 0.392454 7 H -0.000007 -0.002367 -0.000029 -0.000059 8 H -0.000006 0.002374 0.001745 -0.000029 9 H -0.002370 -0.000007 -0.000004 -0.000001 10 H 0.002373 -0.000006 -0.000069 -0.000004 11 H 0.002374 -0.000006 -0.001575 0.000227 12 H -0.002369 -0.000007 0.000226 -0.000081 13 H 0.469746 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469727 0.002373 -0.002369 15 H -0.000006 0.002373 0.477416 -0.023488 16 H -0.000007 -0.002369 -0.023488 0.468347 Mulliken charges: 1 1 C -0.427199 2 C -0.219495 3 C -0.427231 4 C -0.427187 5 C -0.219525 6 C -0.427195 7 H 0.214964 8 H 0.217619 9 H 0.214941 10 H 0.217642 11 H 0.217616 12 H 0.214955 13 H 0.208756 14 H 0.208759 15 H 0.217638 16 H 0.214941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010739 3 C 0.005352 4 C 0.005397 5 C -0.010766 6 C 0.005383 Electronic spatial extent (au): = 587.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7147 ZZ= -36.1431 XY= 0.0020 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1791 ZZ= 2.7507 XY= 0.0020 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0003 ZZZ= 1.4131 XYY= 0.0000 XXY= 0.0004 XXZ= -2.2483 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.4204 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1782 YYYY= -307.7809 ZZZZ= -89.1410 XXXY= 0.0141 XXXZ= 0.0004 YYYX= -0.0032 YYYZ= 0.0009 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -116.4779 XXZZ= -75.9950 YYZZ= -68.2322 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= 0.0058 N-N= 2.288302268070D+02 E-N=-9.960057658484D+02 KE= 2.312132125009D+02 1|1| IMPERIAL COLLEGE-CHWS-147|FTS|RHF|3-21G|C6H10|LMB110|18-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.9581065624,2.677176409,-0.0494658323|C,-1.2347444053,1.34633028 53,0.1970141945|C,-1.1620823162,0.3932565349,-0.8004393596|C,-2.709154 0978,0.9781176604,-2.1582349182|C,-3.244986802,2.1054454187,-1.5661943 527|C,-2.5061364818,3.261748601,-1.4064528606|H,-3.2909801284,0.076837 0362,-2.2082103901|H,-1.9997835062,1.0990129305,-2.955860179|H,-1.4463 864674,-0.6203649072,-0.5881105294|H,-0.4149134135,0.498857181,-1.5650 322093|H,-0.1987042662,2.9243835242,-0.767947123|H,-1.0867619653,3.400 3699869,0.7339740864|H,-1.8342000761,1.115842654,1.0607984136|H,-4.101 0189822,1.9713227641,-0.9276017613|H,-1.7845345689,3.5238640637,-2.157 8486086|H,-2.9334975102,4.0971998672,-0.8842248905||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6028025|RMSD=9.725e-009|RMSF=1.208e-005|Dipol e=0.042702,0.0106839,-0.0440987|Quadrupole=-1.3279805,1.8485994,-0.520 6189,1.3009028,-2.952057,1.2123911|PG=C01 [X(C6H10)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 5 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 14:50:08 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9581065624,2.677176409,-0.0494658323 C,0,-1.2347444053,1.3463302853,0.1970141945 C,0,-1.1620823162,0.3932565349,-0.8004393596 C,0,-2.7091540978,0.9781176604,-2.1582349182 C,0,-3.244986802,2.1054454187,-1.5661943527 C,0,-2.5061364818,3.261748601,-1.4064528606 H,0,-3.2909801284,0.0768370362,-2.2082103901 H,0,-1.9997835062,1.0990129305,-2.955860179 H,0,-1.4463864674,-0.6203649072,-0.5881105294 H,0,-0.4149134135,0.498857181,-1.5650322093 H,0,-0.1987042662,2.9243835242,-0.767947123 H,0,-1.0867619653,3.4003699869,0.7339740864 H,0,-1.8342000761,1.115842654,1.0607984136 H,0,-4.1010189822,1.9713227641,-0.9276017613 H,0,-1.7845345689,3.5238640637,-2.1578486086 H,0,-2.9334975102,4.0971998672,-0.8842248905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3818 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.854 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.6424 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 91.3983 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 101.068 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 114.685 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6854 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.451 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 117.4497 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3881 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 119.6345 calculate D2E/DX2 analytically ! ! A12 A(2,3,10) 118.8587 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.0709 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 91.3959 calculate D2E/DX2 analytically ! ! A15 A(9,3,10) 114.6849 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3868 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 101.06 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 91.4027 calculate D2E/DX2 analytically ! ! A19 A(5,4,7) 119.6464 calculate D2E/DX2 analytically ! ! A20 A(5,4,8) 118.8479 calculate D2E/DX2 analytically ! ! A21 A(7,4,8) 114.6861 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6773 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4542 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4543 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3894 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3908 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0705 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.856 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6393 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6846 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.768 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -93.8392 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -34.4224 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,13) 166.9704 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 176.0171 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 17.4098 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0346 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1683 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3377 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,5) 120.0979 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,15) -0.0358 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,16) -115.5298 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -124.4063 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,15) 115.4601 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,16) -0.0339 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.732 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -175.9853 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,10) 34.461 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,4) 93.8755 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,9) -17.3778 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,10) -166.9315 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0437 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) -124.4184 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 120.0845 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 124.3229 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) -0.0518 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -115.5488 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,5) -120.1815 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,7) 115.4438 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,8) -0.0533 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7733 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8342 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,6) 176.0179 calculate D2E/DX2 analytically ! ! D34 D(7,4,5,14) 17.4103 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,6) -34.4233 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,14) 166.9692 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7354 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.4513 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -175.9914 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8721 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.9412 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.3839 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 -0.958107 2.677176 -0.049466 2 6 0 -1.234744 1.346330 0.197014 3 6 0 -1.162082 0.393257 -0.800439 4 6 0 -2.709154 0.978118 -2.158235 5 6 0 -3.244987 2.105445 -1.566194 6 6 0 -2.506136 3.261749 -1.406453 7 1 0 -3.290980 0.076837 -2.208210 8 1 0 -1.999784 1.099013 -2.955860 9 1 0 -1.446386 -0.620365 -0.588111 10 1 0 -0.414913 0.498857 -1.565032 11 1 0 -0.198704 2.924384 -0.767947 12 1 0 -1.086762 3.400370 0.733974 13 1 0 -1.834200 1.115843 1.060798 14 1 0 -4.101019 1.971323 -0.927602 15 1 0 -1.784535 3.523864 -2.157849 16 1 0 -2.933498 4.097200 -0.884225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412853 1.381500 0.000000 4 C 3.224884 2.802974 2.139884 0.000000 5 C 2.803063 2.779611 2.802938 1.381483 0.000000 6 C 2.139985 2.802922 3.225210 2.412750 1.381468 7 H 4.106610 3.409520 2.571798 1.073930 2.128274 8 H 3.467394 3.253777 2.417783 1.074257 2.120049 9 H 3.376734 2.128169 1.073937 2.571968 3.409055 10 H 2.708704 2.120175 1.074251 2.417668 3.254296 11 H 1.074253 2.120090 2.708460 3.467450 3.253874 12 H 1.073936 2.128216 3.376808 4.106621 3.409624 13 H 2.106654 1.076380 2.106675 3.338666 3.141771 14 H 3.338750 3.141800 3.338235 2.106704 1.076374 15 H 2.417673 3.254121 3.468531 2.708458 2.120115 16 H 2.572053 3.409124 4.106596 3.376700 2.128190 6 7 8 9 10 6 C 0.000000 7 H 3.376752 0.000000 8 H 2.708225 1.808594 0.000000 9 H 4.106526 2.552125 2.978044 0.000000 10 H 3.468707 2.977170 2.192351 1.808583 0.000000 11 H 2.417798 4.443540 3.370879 3.762219 2.562278 12 H 2.572016 4.955895 4.443504 4.247770 3.762391 13 H 3.338224 3.726682 4.020105 2.425637 3.047955 14 H 2.106691 2.425943 3.047941 3.725476 4.020180 15 H 1.074248 3.762168 2.561847 4.444441 3.373123 16 H 1.073936 4.247829 3.761997 4.955260 4.444641 11 12 13 14 15 11 H 0.000000 12 H 1.808584 0.000000 13 H 3.047946 2.425808 0.000000 14 H 4.020183 3.726762 3.134334 0.000000 15 H 2.192273 2.977377 4.020040 3.047949 0.000000 16 H 2.977938 2.552366 3.725595 2.425766 1.808576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069591 1.206672 0.178667 2 6 0 -1.389794 0.000525 -0.413880 3 6 0 -1.070346 -1.206180 0.178031 4 6 0 1.069537 -1.206626 0.178689 5 6 0 1.389816 -0.000513 -0.413942 6 6 0 1.070394 1.206124 0.178047 7 1 0 1.275526 -2.124414 -0.339538 8 1 0 1.095489 -1.280765 1.250070 9 1 0 -1.276598 -2.123386 -0.341137 10 1 0 -1.096862 -1.281304 1.249323 11 1 0 -1.095475 1.280974 1.250034 12 1 0 -1.275674 2.124383 -0.339672 13 1 0 -1.567162 0.000856 -1.475546 14 1 0 1.567172 -0.000856 -1.475603 15 1 0 1.096798 1.281081 1.249351 16 1 0 1.276691 2.123414 -0.340951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348110 3.7587794 2.3801775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302268070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lmb110\YEAR 3\Comp Phys\Cope rearrangement\Part 2\Boat TS opt\Boat attempt\Boat QST2 OptFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802460 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. 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= 2.95D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-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= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.45D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-14 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 297 with 51 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09237 -1.03908 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52290 -0.50443 -0.48518 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29212 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35698 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43029 0.48105 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84104 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00486 1.01016 1.07036 Alpha virt. eigenvalues -- 1.08304 1.09472 1.12985 1.16181 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25785 1.31742 1.32584 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37357 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61232 1.78581 Alpha virt. eigenvalues -- 1.84859 1.86659 1.97388 2.11070 2.63461 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342107 0.439258 -0.105788 -0.020014 -0.032990 0.081144 2 C 0.439258 5.281951 0.439205 -0.032999 -0.086032 -0.032995 3 C -0.105788 0.439205 5.342159 0.081212 -0.033000 -0.020013 4 C -0.020014 -0.032999 0.081212 5.342123 0.439203 -0.105821 5 C -0.032990 -0.086032 -0.033000 0.439203 5.281977 0.439263 6 C 0.081144 -0.032995 -0.020013 -0.105821 0.439263 5.342132 7 H 0.000120 0.000417 -0.009505 0.392449 -0.044211 0.003246 8 H 0.000333 -0.000076 -0.016287 0.395188 -0.054310 0.000911 9 H 0.003247 -0.044232 0.392453 -0.009495 0.000418 0.000120 10 H 0.000909 -0.054283 0.395180 -0.016283 -0.000075 0.000332 11 H 0.395187 -0.054303 0.000911 0.000333 -0.000075 -0.016284 12 H 0.392452 -0.044220 0.003246 0.000120 0.000417 -0.009496 13 H -0.043469 0.407756 -0.043467 0.000475 -0.000293 0.000473 14 H 0.000475 -0.000294 0.000473 -0.043460 0.407753 -0.043459 15 H -0.016282 -0.000076 0.000332 0.000908 -0.054294 0.395187 16 H -0.009491 0.000417 0.000120 0.003247 -0.044226 0.392454 7 8 9 10 11 12 1 C 0.000120 0.000333 0.003247 0.000909 0.395187 0.392452 2 C 0.000417 -0.000076 -0.044232 -0.054283 -0.054303 -0.044220 3 C -0.009505 -0.016287 0.392453 0.395180 0.000911 0.003246 4 C 0.392449 0.395188 -0.009495 -0.016283 0.000333 0.000120 5 C -0.044211 -0.054310 0.000418 -0.000075 -0.000075 0.000417 6 C 0.003246 0.000911 0.000120 0.000332 -0.016284 -0.009496 7 H 0.468324 -0.023483 -0.000081 0.000226 -0.000004 -0.000001 8 H -0.023483 0.477444 0.000227 -0.001576 -0.000069 -0.000004 9 H -0.000081 0.000227 0.468359 -0.023487 -0.000029 -0.000059 10 H 0.000226 -0.001576 -0.023487 0.477407 0.001744 -0.000029 11 H -0.000004 -0.000069 -0.000029 0.001744 0.477441 -0.023486 12 H -0.000001 -0.000004 -0.000059 -0.000029 -0.023486 0.468335 13 H -0.000007 -0.000006 -0.002370 0.002373 0.002374 -0.002369 14 H -0.002367 0.002374 -0.000007 -0.000006 -0.000006 -0.000007 15 H -0.000029 0.001745 -0.000004 -0.000069 -0.001575 0.000226 16 H -0.000059 -0.000029 -0.000001 -0.000004 0.000227 -0.000081 13 14 15 16 1 C -0.043469 0.000475 -0.016282 -0.009491 2 C 0.407756 -0.000294 -0.000076 0.000417 3 C -0.043467 0.000473 0.000332 0.000120 4 C 0.000475 -0.043460 0.000908 0.003247 5 C -0.000293 0.407753 -0.054294 -0.044226 6 C 0.000473 -0.043459 0.395187 0.392454 7 H -0.000007 -0.002367 -0.000029 -0.000059 8 H -0.000006 0.002374 0.001745 -0.000029 9 H -0.002370 -0.000007 -0.000004 -0.000001 10 H 0.002373 -0.000006 -0.000069 -0.000004 11 H 0.002374 -0.000006 -0.001575 0.000227 12 H -0.002369 -0.000007 0.000226 -0.000081 13 H 0.469746 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469727 0.002373 -0.002369 15 H -0.000006 0.002373 0.477416 -0.023488 16 H -0.000007 -0.002369 -0.023488 0.468347 Mulliken charges: 1 1 C -0.427199 2 C -0.219495 3 C -0.427231 4 C -0.427187 5 C -0.219525 6 C -0.427195 7 H 0.214964 8 H 0.217619 9 H 0.214941 10 H 0.217642 11 H 0.217616 12 H 0.214955 13 H 0.208756 14 H 0.208759 15 H 0.217638 16 H 0.214941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010739 3 C 0.005353 4 C 0.005397 5 C -0.010766 6 C 0.005383 APT charges: 1 1 C 0.064415 2 C -0.168875 3 C 0.064312 4 C 0.064476 5 C -0.168928 6 C 0.064344 7 H 0.004940 8 H 0.003666 9 H 0.004900 10 H 0.003701 11 H 0.003681 12 H 0.004944 13 H 0.022893 14 H 0.022911 15 H 0.003704 16 H 0.004916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073041 2 C -0.145983 3 C 0.072912 4 C 0.073082 5 C -0.146017 6 C 0.072964 Electronic spatial extent (au): = 587.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7147 ZZ= -36.1431 XY= 0.0020 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1791 ZZ= 2.7507 XY= 0.0020 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0003 ZZZ= 1.4131 XYY= 0.0000 XXY= 0.0004 XXZ= -2.2483 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.4204 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1782 YYYY= -307.7809 ZZZZ= -89.1410 XXXY= 0.0141 XXXZ= 0.0004 YYYX= -0.0032 YYYZ= 0.0009 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -116.4779 XXZZ= -75.9950 YYZZ= -68.2322 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= 0.0058 N-N= 2.288302268070D+02 E-N=-9.960057657850D+02 KE= 2.312132124850D+02 Exact polarizability: 63.747 0.005 74.238 0.000 0.001 50.335 Approx polarizability: 59.558 0.006 74.158 0.000 0.002 47.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0389 0.0004 0.0005 0.0006 2.4124 3.0582 Low frequencies --- 5.1983 155.3399 382.0225 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465202 1.1567254 0.3269683 Diagonal vibrational hyperpolarizability: 0.0201970 -0.0156181 -0.5252707 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 -- -840.0389 155.3399 382.0225 Red. masses -- 8.4519 2.2249 5.3930 Frc consts -- 3.5140 0.0316 0.4637 IR Inten -- 1.6194 0.0000 0.0608 Raman Activ -- 27.0135 0.1940 42.0656 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 8 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 9 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 11 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 12 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 13 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2495 441.9182 459.2954 Red. masses -- 4.5464 2.1412 2.1527 Frc consts -- 0.4185 0.2464 0.2676 IR Inten -- 0.0000 12.2202 0.0110 Raman Activ -- 21.0825 18.1741 1.7821 Depolar (P) -- 0.7500 0.7500 0.1188 Depolar (U) -- 0.8571 0.8571 0.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.13 0.00 -0.13 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.11 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 7 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.12 8 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.18 0.06 9 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.15 10 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.17 0.23 0.06 11 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.17 -0.23 0.06 12 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.15 13 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.46 0.00 -0.18 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.48 0.00 -0.17 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.18 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.12 7 8 9 A A A Frequencies -- 459.7966 494.2243 858.5019 Red. masses -- 1.7189 1.8143 1.4369 Frc consts -- 0.2141 0.2611 0.6240 IR Inten -- 2.7551 0.0414 0.1266 Raman Activ -- 0.6505 8.2027 5.1453 Depolar (P) -- 0.7419 0.1991 0.7301 Depolar (U) -- 0.8518 0.3321 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.05 -0.08 0.02 0.00 0.04 -0.01 2 6 -0.03 0.00 -0.11 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.02 0.05 0.09 0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.13 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 8 1 0.08 -0.37 -0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 9 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 -0.38 -0.03 0.13 10 1 0.10 0.35 0.05 0.12 0.32 0.04 0.21 0.08 0.00 11 1 0.10 -0.35 0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 12 1 -0.04 0.04 0.27 -0.01 0.03 0.25 -0.38 0.03 0.13 13 1 -0.15 0.00 -0.09 -0.31 0.00 -0.04 -0.23 0.00 0.07 14 1 -0.11 0.00 0.11 0.31 0.00 -0.04 0.23 0.00 0.07 15 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3971 872.1041 886.1043 Red. masses -- 1.2606 1.4578 1.0880 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8355 71.8388 7.4559 Raman Activ -- 1.1293 6.2456 0.6310 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 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 4 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 7 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 8 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 9 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 10 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 11 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 12 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 13 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 14 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2601 1085.2381 1105.8027 Red. masses -- 1.2296 1.0423 1.8287 Frc consts -- 0.6975 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6469 Raman Activ -- 0.7770 3.8297 7.1595 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 8 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 9 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 11 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 12 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 15 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2970 1131.0890 1160.7003 Red. masses -- 1.0766 1.9137 1.2594 Frc consts -- 0.7947 1.4425 0.9996 IR Inten -- 0.2043 26.4250 0.1534 Raman Activ -- 0.0001 0.1129 19.2918 Depolar (P) -- 0.7295 0.7500 0.3202 Depolar (U) -- 0.8436 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 8 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 9 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 10 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 11 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 12 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 13 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 14 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 15 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5789 1188.1867 1198.1919 Red. masses -- 1.2209 1.2187 1.2364 Frc consts -- 0.9723 1.0137 1.0458 IR Inten -- 31.5565 0.0000 0.0000 Raman Activ -- 2.9799 5.4117 6.9383 Depolar (P) -- 0.7500 0.1493 0.7500 Depolar (U) -- 0.8571 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 8 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 9 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 12 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 13 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 15 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 16 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4982 1396.4853 1403.0719 Red. masses -- 1.2707 1.4489 2.0927 Frc consts -- 1.1116 1.6648 2.4273 IR Inten -- 20.3740 3.5395 2.1046 Raman Activ -- 3.2394 7.0409 2.6170 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 0.07 0.03 0.00 -0.02 0.05 0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 0.02 0.05 -0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 -0.02 0.05 -0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 -0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 0.02 0.05 0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 -0.09 0.11 0.08 -0.06 -0.15 -0.07 0.04 8 1 -0.45 -0.06 -0.01 0.23 0.19 -0.05 0.06 0.41 -0.07 9 1 -0.13 -0.05 0.09 -0.11 0.08 -0.06 -0.15 0.07 -0.04 10 1 -0.45 0.06 0.01 -0.23 0.20 -0.05 0.06 -0.41 0.07 11 1 -0.45 -0.06 0.01 0.23 0.19 0.05 0.06 0.41 0.07 12 1 -0.13 0.05 0.09 0.11 0.08 0.06 -0.15 -0.07 -0.04 13 1 -0.14 0.00 0.02 0.00 -0.50 0.00 -0.04 0.00 -0.18 14 1 -0.15 0.00 -0.02 0.00 -0.50 0.00 -0.04 0.00 0.18 15 1 -0.45 0.06 -0.01 -0.23 0.20 0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 -0.11 0.08 0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6364 1423.5351 1582.9930 Red. masses -- 1.8755 1.3470 1.3353 Frc consts -- 2.2208 1.6083 1.9715 IR Inten -- 0.1056 0.0000 10.4131 Raman Activ -- 9.9323 8.8620 0.0170 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 9 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 12 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 13 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 15 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7499 1671.4357 1687.0416 Red. masses -- 1.1984 1.2690 1.5018 Frc consts -- 1.8070 2.0887 2.5184 IR Inten -- 0.0000 0.5775 0.1708 Raman Activ -- 9.3368 3.5406 23.2573 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 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.10 0.31 8 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.38 -0.06 9 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.10 0.31 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.38 -0.06 11 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.08 -0.29 0.04 12 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.06 -0.23 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 15 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.08 -0.29 0.04 16 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.06 -0.23 31 32 33 A A A Frequencies -- 1687.1558 1747.4767 3301.9718 Red. masses -- 1.2430 2.8530 1.0710 Frc consts -- 2.0847 5.1330 6.8797 IR Inten -- 8.3491 0.0000 0.3948 Raman Activ -- 10.7113 22.2032 20.6623 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 0.07 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 -0.02 -0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.04 3 6 0.01 -0.05 0.03 -0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 -0.01 -0.05 0.03 -0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 0.02 -0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.00 0.07 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.02 0.15 -0.30 -0.01 0.00 -0.20 -0.05 0.22 0.13 8 1 -0.05 0.28 0.06 -0.01 0.30 0.07 0.00 0.01 -0.19 9 1 -0.02 0.15 -0.30 -0.01 0.00 0.20 -0.05 -0.22 -0.13 10 1 0.06 0.28 0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 11 1 0.07 -0.35 0.07 0.01 -0.30 0.08 0.00 0.01 0.19 12 1 -0.01 -0.16 -0.36 0.01 0.00 -0.20 -0.05 0.22 -0.13 13 1 0.00 0.03 -0.04 0.00 0.38 0.00 0.09 0.00 0.54 14 1 0.00 0.03 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 15 1 -0.08 -0.35 0.07 0.01 0.30 -0.08 0.00 -0.01 -0.19 16 1 0.01 -0.16 -0.36 0.01 0.00 0.20 -0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.8134 3307.2617 3308.9133 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8061 6.9702 6.9372 IR Inten -- 0.0001 27.4452 31.0872 Raman Activ -- 26.9574 77.6425 2.1698 Depolar (P) -- 0.7500 0.7006 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.05 0.01 0.00 0.04 3 6 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.02 -0.02 4 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 -0.04 6 6 0.00 0.03 0.02 0.00 0.01 0.00 0.00 0.02 0.02 7 1 0.05 -0.26 -0.16 -0.03 0.15 0.09 -0.03 0.17 0.10 8 1 0.00 -0.02 0.39 0.00 0.00 -0.07 0.00 0.02 -0.35 9 1 0.05 0.26 0.16 0.03 0.15 0.09 -0.03 -0.17 -0.10 10 1 0.00 0.02 -0.39 0.00 0.00 -0.06 0.00 -0.02 0.35 11 1 0.00 0.02 0.39 0.00 0.00 -0.06 0.00 0.02 0.35 12 1 -0.05 0.26 -0.16 0.03 -0.15 0.09 -0.03 0.17 -0.10 13 1 0.00 0.00 0.00 -0.11 0.00 -0.64 -0.07 0.00 -0.40 14 1 0.00 0.00 0.00 0.11 0.00 -0.64 -0.07 0.00 0.42 15 1 0.00 -0.02 -0.39 0.00 0.00 -0.07 0.00 -0.02 -0.35 16 1 -0.05 -0.26 0.16 -0.03 -0.15 0.09 -0.03 -0.17 0.10 37 38 39 A A A Frequencies -- 3317.4536 3324.5831 3379.7489 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9314 7.5043 IR Inten -- 30.9241 1.1205 0.0000 Raman Activ -- 0.2673 361.8256 23.5026 Depolar (P) -- 0.7490 0.0785 0.7500 Depolar (U) -- 0.8565 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 7 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 8 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 9 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 10 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 11 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 12 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 13 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8470 3396.7876 3403.6097 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6027 IR Inten -- 1.5830 12.5736 40.0881 Raman Activ -- 36.0615 92.0849 97.8138 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 9 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 12 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 13 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 14 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - 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 -- 397.97495 480.14023 758.23808 X 1.00000 0.00015 0.00000 Y -0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53481 3.75878 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.5 (Joules/Mol) 95.30150 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 549.64 568.68 635.82 660.82 (Kelvin) 661.54 711.08 1235.19 1245.11 1254.76 1274.90 1411.81 1561.41 1591.00 1610.42 1627.38 1669.99 1672.69 1709.53 1723.93 1753.15 2009.23 2018.71 2039.66 2048.15 2277.57 2301.68 2404.82 2427.27 2427.44 2514.23 4750.80 4752.01 4758.41 4760.78 4773.07 4783.33 4862.70 4868.59 4887.21 4897.03 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257845D-56 -56.588641 -130.300161 Total V=0 0.185250D+14 13.267759 30.550145 Vib (Bot) 0.647442D-69 -69.188799 -159.313098 Vib (Bot) 1 0.130328D+01 0.115038 0.264884 Vib (Bot) 2 0.472615D+00 -0.325493 -0.749474 Vib (Bot) 3 0.452509D+00 -0.344373 -0.792948 Vib (Bot) 4 0.390586D+00 -0.408284 -0.940108 Vib (Bot) 5 0.370540D+00 -0.431165 -0.992795 Vib (Bot) 6 0.369982D+00 -0.431819 -0.994300 Vib (Bot) 7 0.334248D+00 -0.475931 -1.095871 Vib (V=0) 0.465158D+01 0.667601 1.537208 Vib (V=0) 1 0.189590D+01 0.277816 0.639694 Vib (V=0) 2 0.118802D+01 0.074822 0.172284 Vib (V=0) 3 0.117436D+01 0.069802 0.160725 Vib (V=0) 4 0.113447D+01 0.054795 0.126169 Vib (V=0) 5 0.112233D+01 0.050122 0.115410 Vib (V=0) 6 0.112200D+01 0.049994 0.115115 Vib (V=0) 7 0.110143D+01 0.041958 0.096612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134361 11.822303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003283 -0.000036925 0.000014207 2 6 0.000021418 0.000006215 -0.000017297 3 6 -0.000018840 0.000024437 0.000009445 4 6 0.000003223 0.000013910 0.000019879 5 6 0.000026451 0.000006918 -0.000020148 6 6 -0.000025100 -0.000011209 -0.000003130 7 1 -0.000012495 0.000006136 -0.000002311 8 1 -0.000003470 -0.000004231 0.000002959 9 1 0.000013147 -0.000002211 0.000005023 10 1 -0.000004652 0.000008893 0.000002011 11 1 -0.000003431 -0.000003191 -0.000000429 12 1 -0.000002342 -0.000005361 0.000002065 13 1 -0.000003567 0.000006480 -0.000011636 14 1 0.000010096 -0.000002857 0.000002780 15 1 0.000002679 -0.000007651 0.000003101 16 1 -0.000006400 0.000000648 -0.000006520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036925 RMS 0.000012081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042074 RMS 0.000008342 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 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16303 0.22100 0.38554 0.38610 Eigenvalues --- 0.38962 0.39087 0.39273 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40263 0.48012 Eigenvalues --- 0.48496 0.57767 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.55520 -0.55517 -0.15002 -0.15001 0.14999 R1 D21 D41 D36 D4 1 0.14999 -0.11752 0.11748 0.11740 -0.11740 Angle between quadratic step and forces= 77.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044776 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00004 0.00000 -0.00003 -0.00003 2.61055 R2 4.04399 0.00001 0.00000 0.00000 0.00000 4.04398 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R5 2.61066 -0.00003 0.00000 -0.00011 -0.00011 2.61055 R6 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04379 0.00000 0.00000 0.00019 0.00019 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61063 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R13 2.61060 -0.00003 0.00000 -0.00004 -0.00004 2.61055 R14 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80435 0.00000 0.00000 0.00006 0.00006 1.80442 A2 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A3 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A4 1.59520 0.00000 0.00000 -0.00008 -0.00008 1.59512 A5 1.76397 0.00000 0.00000 0.00009 0.00009 1.76406 A6 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A7 2.12381 0.00000 0.00000 -0.00002 -0.00002 2.12379 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A10 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80442 A11 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A12 2.07448 0.00000 0.00000 -0.00009 -0.00009 2.07439 A13 1.76402 0.00001 0.00000 0.00004 0.00004 1.76406 A14 1.59516 0.00000 0.00000 -0.00004 -0.00004 1.59512 A15 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A16 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 A17 1.76383 0.00001 0.00000 0.00023 0.00023 1.76406 A18 1.59528 0.00000 0.00000 -0.00015 -0.00015 1.59512 A19 2.08822 0.00000 0.00000 -0.00012 -0.00012 2.08810 A20 2.07429 0.00000 0.00000 0.00010 0.00010 2.07439 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12367 0.00001 0.00000 0.00012 0.00012 2.12379 A23 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A24 2.04996 0.00000 0.00000 -0.00007 -0.00007 2.04989 A25 1.80448 0.00000 0.00000 -0.00007 -0.00007 1.80442 A26 1.59507 0.00000 0.00000 0.00005 0.00005 1.59512 A27 1.76401 0.00001 0.00000 0.00005 0.00005 1.76406 A28 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 D1 1.13041 0.00000 0.00000 -0.00027 -0.00027 1.13015 D2 -1.63780 0.00000 0.00000 -0.00020 -0.00020 -1.63801 D3 -0.60078 0.00000 0.00000 -0.00021 -0.00021 -0.60100 D4 2.91418 0.00000 0.00000 -0.00015 -0.00015 2.91404 D5 3.07208 0.00000 0.00000 -0.00013 -0.00013 3.07194 D6 0.30386 0.00000 0.00000 -0.00007 -0.00007 0.30379 D7 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D8 -2.09733 0.00000 0.00000 0.00064 0.00064 -2.09669 D9 2.17010 0.00000 0.00000 0.00060 0.00060 2.17070 D10 2.09610 0.00000 0.00000 0.00058 0.00058 2.09669 D11 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D12 -2.01637 0.00000 0.00000 0.00058 0.00058 -2.01580 D13 -2.17130 0.00000 0.00000 0.00060 0.00060 -2.17070 D14 2.01516 0.00000 0.00000 0.00064 0.00064 2.01580 D15 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D16 -1.12979 0.00000 0.00000 -0.00036 -0.00036 -1.13015 D17 -3.07152 -0.00001 0.00000 -0.00042 -0.00042 -3.07194 D18 0.60146 0.00000 0.00000 -0.00046 -0.00046 0.60100 D19 1.63844 0.00000 0.00000 -0.00043 -0.00043 1.63801 D20 -0.30330 -0.00001 0.00000 -0.00049 -0.00049 -0.30379 D21 -2.91350 0.00000 0.00000 -0.00053 -0.00053 -2.91404 D22 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D23 -2.17151 0.00000 0.00000 0.00081 0.00081 -2.17070 D24 2.09587 0.00000 0.00000 0.00082 0.00082 2.09669 D25 2.16984 0.00000 0.00000 0.00085 0.00085 2.17070 D26 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D27 -2.01671 0.00000 0.00000 0.00091 0.00091 -2.01580 D28 -2.09756 0.00000 0.00000 0.00087 0.00087 -2.09669 D29 2.01487 0.00001 0.00000 0.00092 0.00092 2.01580 D30 -0.00093 0.00000 0.00000 0.00093 0.00093 0.00000 D31 1.13051 0.00000 0.00000 -0.00036 -0.00036 1.13015 D32 -1.63772 0.00000 0.00000 -0.00029 -0.00029 -1.63801 D33 3.07209 0.00001 0.00000 -0.00015 -0.00015 3.07194 D34 0.30387 0.00001 0.00000 -0.00008 -0.00008 0.30379 D35 -0.60080 0.00000 0.00000 -0.00020 -0.00020 -0.60100 D36 2.91416 0.00000 0.00000 -0.00013 -0.00013 2.91404 D37 -1.12985 0.00000 0.00000 -0.00030 -0.00030 -1.13015 D38 0.60129 0.00000 0.00000 -0.00029 -0.00029 0.60100 D39 -3.07163 0.00000 0.00000 -0.00031 -0.00031 -3.07194 D40 1.63838 0.00000 0.00000 -0.00037 -0.00037 1.63801 D41 -2.91367 -0.00001 0.00000 -0.00036 -0.00036 -2.91404 D42 -0.30341 -0.00001 0.00000 -0.00038 -0.00038 -0.30379 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-3.048006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3818 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.854 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.6424 -DE/DX = 0.0 ! ! A4 A(6,1,11) 91.3983 -DE/DX = 0.0 ! ! A5 A(6,1,12) 101.068 -DE/DX = 0.0 ! ! A6 A(11,1,12) 114.685 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6854 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.451 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.4497 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 -DE/DX = 0.0 ! ! A11 A(2,3,9) 119.6345 -DE/DX = 0.0 ! ! A12 A(2,3,10) 118.8587 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.0709 -DE/DX = 0.0 ! ! A14 A(4,3,10) 91.3959 -DE/DX = 0.0 ! ! A15 A(9,3,10) 114.6849 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3868 -DE/DX = 0.0 ! ! A17 A(3,4,7) 101.06 -DE/DX = 0.0 ! ! A18 A(3,4,8) 91.4027 -DE/DX = 0.0 ! ! A19 A(5,4,7) 119.6464 -DE/DX = 0.0 ! ! A20 A(5,4,8) 118.8479 -DE/DX = 0.0 ! ! A21 A(7,4,8) 114.6861 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6773 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4542 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4543 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3894 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3908 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0705 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.856 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6393 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6846 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.768 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -93.8392 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -34.4224 -DE/DX = 0.0 ! ! D4 D(11,1,2,13) 166.9704 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 176.0171 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 17.4098 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0346 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -120.1683 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.3377 -DE/DX = 0.0 ! ! D10 D(11,1,6,5) 120.0979 -DE/DX = 0.0 ! ! D11 D(11,1,6,15) -0.0358 -DE/DX = 0.0 ! ! D12 D(11,1,6,16) -115.5298 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -124.4063 -DE/DX = 0.0 ! ! D14 D(12,1,6,15) 115.4601 -DE/DX = 0.0 ! ! D15 D(12,1,6,16) -0.0339 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.732 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -175.9853 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 34.461 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) 93.8755 -DE/DX = 0.0 ! ! D20 D(13,2,3,9) -17.3778 -DE/DX = 0.0 ! ! D21 D(13,2,3,10) -166.9315 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0437 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) -124.4184 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 120.0845 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 124.3229 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -0.0518 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -115.5488 -DE/DX = 0.0 ! ! D28 D(10,3,4,5) -120.1815 -DE/DX = 0.0 ! ! D29 D(10,3,4,7) 115.4438 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) -0.0533 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7733 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8342 -DE/DX = 0.0 ! ! D33 D(7,4,5,6) 176.0179 -DE/DX = 0.0 ! ! D34 D(7,4,5,14) 17.4103 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -34.4233 -DE/DX = 0.0 ! ! D36 D(8,4,5,14) 166.9692 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7354 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.4513 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -175.9914 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8721 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -166.9412 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -17.3839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RHF|3-21G|C6H10|LMB110|18-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.9581065624,2.677176409,-0.0494658323|C,-1. 2347444053,1.3463302853,0.1970141945|C,-1.1620823162,0.3932565349,-0.8 004393596|C,-2.7091540978,0.9781176604,-2.1582349182|C,-3.244986802,2. 1054454187,-1.5661943527|C,-2.5061364818,3.261748601,-1.4064528606|H,- 3.2909801284,0.0768370362,-2.2082103901|H,-1.9997835062,1.0990129305,- 2.955860179|H,-1.4463864674,-0.6203649072,-0.5881105294|H,-0.414913413 5,0.498857181,-1.5650322093|H,-0.1987042662,2.9243835242,-0.767947123| H,-1.0867619653,3.4003699869,0.7339740864|H,-1.8342000761,1.115842654, 1.0607984136|H,-4.1010189822,1.9713227641,-0.9276017613|H,-1.784534568 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 14:50:35 2014.