Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat _ts_3.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.60913 -2.30398 -0.13271 C -7.60676 -1.09445 0.42877 C -7.07182 0.15865 -0.20855 C -5.95274 0.5164 0.79964 C -6.11006 -0.61599 1.77717 C -5.17727 -1.52657 2.05819 H -8.00512 -3.17505 0.38271 H -8.00882 -0.97865 1.43729 H -7.08014 -0.68177 2.27395 H -4.19609 -1.50341 1.58743 H -5.3537 -2.32745 2.77141 H -7.21783 -2.46939 -1.1349 H -7.87265 0.90853 -0.28436 H -6.74485 -0.05728 -1.23423 H -4.92968 0.52299 0.40109 H -6.09582 1.47654 1.3164 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -9.48782 -0.2114 0.84875 C -9.64514 -1.34379 1.82628 C -8.71234 -2.25437 2.1073 C -11.14421 -3.03178 -0.08361 C -11.14184 -1.82225 0.47788 C -10.6069 -0.56915 -0.15945 H -9.6309 0.74874 1.36551 H -10.61522 -1.40957 2.32306 H -11.5439 -1.70645 1.4864 H -10.27993 -0.78508 -1.18512 H -11.40773 0.18073 -0.23526 H -8.46476 -0.20481 0.45019 H -8.88878 -3.05525 2.82052 H -7.73117 -2.23121 1.63654 H -10.75291 -3.19719 -1.08579 H -11.5402 -3.90285 0.43182 Iteration 1 RMS(Cart)= 0.08573272 RMS(Int)= 0.90900866 Iteration 2 RMS(Cart)= 0.05018768 RMS(Int)= 0.90457385 Iteration 3 RMS(Cart)= 0.04701108 RMS(Int)= 0.90330854 Iteration 4 RMS(Cart)= 0.04333612 RMS(Int)= 0.90440441 Iteration 5 RMS(Cart)= 0.03876080 RMS(Int)= 0.90735157 Iteration 6 RMS(Cart)= 0.03505877 RMS(Int)= 0.91145553 Iteration 7 RMS(Cart)= 0.03332637 RMS(Int)= 0.91466989 Iteration 8 RMS(Cart)= 0.01822435 RMS(Int)= 0.91689974 Iteration 9 RMS(Cart)= 0.00226969 RMS(Int)= 0.91780262 Iteration 10 RMS(Cart)= 0.00100502 RMS(Int)= 0.91815424 Iteration 11 RMS(Cart)= 0.00051687 RMS(Int)= 0.91829802 Iteration 12 RMS(Cart)= 0.00029580 RMS(Int)= 0.91836133 Iteration 13 RMS(Cart)= 0.00017946 RMS(Int)= 0.91839167 Iteration 14 RMS(Cart)= 0.00011159 RMS(Int)= 0.91840744 Iteration 15 RMS(Cart)= 0.00007005 RMS(Int)= 0.91841621 Iteration 16 RMS(Cart)= 0.00004412 RMS(Int)= 0.91842133 Iteration 17 RMS(Cart)= 0.00002783 RMS(Int)= 0.91842442 Iteration 18 RMS(Cart)= 0.00001756 RMS(Int)= 0.91842631 Iteration 19 RMS(Cart)= 0.00001108 RMS(Int)= 0.91842749 Iteration 20 RMS(Cart)= 0.00000699 RMS(Int)= 0.91842823 Iteration 21 RMS(Cart)= 0.00000441 RMS(Int)= 0.91842869 Iteration 22 RMS(Cart)= 0.00000279 RMS(Int)= 0.91842899 Iteration 23 RMS(Cart)= 0.00000176 RMS(Int)= 0.91842917 Iteration 24 RMS(Cart)= 0.00000111 RMS(Int)= 0.91842928 Iteration 25 RMS(Cart)= 0.00000070 RMS(Int)= 0.91842936 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91842940 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91842943 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91842945 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91842946 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91842947 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91842947 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91842948 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91842948 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91842948 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9616 2 6.3576 4.6776 -1.7160 -1.6800 0.9790 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6056 1.7160 1.6800 0.9790 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 0.1613 0.1551 0.9616 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0643 1.3978 0.3405 0.3335 0.9794 18 2.1270 2.1041 -0.1055 -0.0228 0.2161 19 2.1233 2.0757 -0.1040 -0.0476 0.4583 20 1.7110 1.7589 0.1432 0.0479 0.3344 21 1.9550 1.8964 0.0349 -0.0586 -1.6814 22 2.0329 2.0370 -0.0857 0.0042 -0.0485 23 2.1869 2.1890 0.0000 0.0021 24 2.0765 2.0462 -0.0284 -0.0303 1.0668 25 2.0197 2.0480 0.0284 0.0283 0.9949 26 1.7453 1.4122 -0.3405 -0.3332 0.9785 27 1.9159 2.0743 0.1055 0.1584 1.5009 28 1.9154 2.0463 0.1040 0.1309 1.2592 29 1.9973 1.9213 -0.1432 -0.0760 0.5310 30 2.0248 2.0691 -0.0349 0.0444 -1.2723 31 1.8614 1.9016 0.0857 0.0402 0.4687 32 1.7453 1.4122 -0.3405 -0.3332 0.9785 33 2.0248 2.0691 -0.0349 0.0444 -1.2723 34 1.9973 1.9213 -0.1432 -0.0760 0.5311 35 1.9154 2.0463 0.1040 0.1309 1.2592 36 1.9159 2.0743 0.1055 0.1584 1.5009 37 1.8614 1.9016 0.0857 0.0402 0.4687 38 2.1869 2.1890 0.0000 0.0021 39 2.0197 2.0480 0.0284 0.0283 0.9949 40 2.0765 2.0462 -0.0284 -0.0303 1.0668 41 1.0643 1.3978 0.3405 0.3335 0.9794 42 1.9550 1.8964 0.0349 -0.0586 -1.6814 43 1.7110 1.7589 0.1432 0.0479 0.3344 44 2.1233 2.0757 -0.1040 -0.0476 0.4583 45 2.1270 2.1041 -0.1055 -0.0228 0.2161 46 2.0329 2.0370 -0.0857 0.0042 -0.0485 47 1.7208 1.8976 0.1746 0.1768 1.0129 48 -1.4069 -1.2495 0.1744 0.1573 0.9023 49 3.1343 -2.6972 -2.6209 -5.8315 2.2250 50 0.0066 0.4388 0.5205 0.4322 0.8303 51 -0.0122 0.0488 -0.0274 0.0611 -2.2290 52 -3.1399 -3.0984 3.1140 0.0416 0.0133 53 0.0000 0.0000 0.0000 0.0000 54 -2.0077 -2.0480 -0.0249 -0.0403 1.6160 55 2.1311 2.0853 -0.0426 -0.0457 1.0740 56 -2.1311 -2.0853 0.0426 0.0457 1.0740 57 2.1444 2.1498 0.0176 0.0054 0.3070 58 0.0000 0.0000 0.0000 0.0000 59 2.0077 2.0480 0.0249 0.0403 1.6160 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1498 -0.0176 -0.0054 0.3070 62 -2.0700 -1.9046 0.1746 0.1653 0.9470 63 2.1075 2.4938 -2.6209 0.3863 -0.1474 64 0.0670 0.1465 -0.0274 0.0795 -2.9011 65 1.0581 1.2425 0.1744 0.1844 1.0576 66 -1.0476 -0.6423 0.5205 0.4054 0.7788 67 -3.0881 -2.9895 3.1140 0.0985 0.0316 68 0.0000 0.0000 0.0000 0.0000 69 2.0576 2.0273 -0.0249 -0.0303 1.2146 70 -2.0459 -2.0508 -0.0426 -0.0049 0.1141 71 2.0459 2.0508 0.0426 0.0049 0.1141 72 -2.1797 -2.2051 0.0176 -0.0254 -1.4430 73 0.0000 0.0000 0.0000 0.0000 74 -2.0576 -2.0273 0.0249 0.0303 1.2146 75 0.0000 0.0000 0.0000 0.0000 76 2.1797 2.2051 -0.0176 0.0254 -1.4430 77 2.0700 1.9046 -0.1746 -0.1653 0.9470 78 -1.0581 -1.2425 -0.1744 -0.1844 1.0576 79 -0.0670 -0.1465 0.0274 -0.0795 -2.9011 80 3.0881 2.9895 -3.1140 -0.0985 0.0316 81 -2.1075 -2.4938 2.6209 -0.3863 -0.1474 82 1.0476 0.6423 -0.5205 -0.4054 0.7788 83 -1.7208 -1.8976 -0.1746 -0.1768 1.0129 84 0.0122 -0.0488 0.0274 -0.0611 -2.2290 85 -3.1343 2.6972 2.6209 5.8315 2.2250 86 1.4069 1.2495 -0.1744 -0.1573 0.9023 87 3.1399 3.0984 -3.1140 -0.0416 0.0133 88 -0.0066 -0.4388 -0.5205 -0.4322 0.8303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3643 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4372 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.0893 60.9821 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.5586 121.8653 109.7727 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.9291 121.659 109.7472 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.7754 98.0324 114.4381 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.6558 112.0147 116.01 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.7136 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.4204 125.2997 125.2997 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.2392 118.9768 115.7191 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3397 115.7191 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.9111 100.0 60.9821 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.8473 109.7727 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.247 109.7472 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.082 114.4381 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,14) 118.5516 116.01 112.0147 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9542 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9111 100.0 60.9821 estimate D2E/DX2 ! ! A17 A(3,4,15) 118.5516 116.01 112.0147 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.082 114.4381 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.247 109.7472 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.8473 109.7727 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.9542 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.4204 125.2997 125.2997 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3397 115.7191 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.2392 118.9768 115.7191 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.0893 60.9821 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6558 112.0147 116.01 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.7754 98.0324 114.4381 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.9291 121.659 109.7472 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.5586 121.8653 109.7727 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.7136 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.7259 98.5948 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.5929 -80.6075 -60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -154.5409 179.5813 -120.75 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 25.1402 0.3789 60.0245 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.7963 -0.7016 -3.8402 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.5226 -179.904 176.9343 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -117.3418 -115.0321 -117.8906 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 119.4809 122.1007 117.222 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -119.4809 -122.1007 -117.222 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 123.1773 122.8672 124.8874 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.3418 115.0321 117.8906 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -123.1773 -122.8672 -124.8874 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.127 -118.5996 -98.5948 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 142.8816 120.75 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.3928 3.8402 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 71.1921 60.6259 80.6075 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.7993 -60.0245 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.2881 -176.9343 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.1546 117.8906 115.0321 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -117.5004 -117.222 -122.1007 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.5004 117.222 122.1007 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -126.345 -124.8874 -122.8672 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.1546 -117.8906 -115.0321 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 126.345 124.8874 122.8672 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.127 118.5996 98.5948 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.1921 -60.6259 -80.6075 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.3928 -3.8402 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.2881 176.9343 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -142.8816 -120.75 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.7993 60.0245 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.7259 -98.5948 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.7963 0.7016 3.8402 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 154.5409 -179.5813 120.75 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.5929 80.6075 60.6259 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.5226 179.904 -176.9343 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -25.1402 -0.3789 -60.0245 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 -7.225947 -2.335678 0.135791 2 6 0 -7.573978 -0.993291 0.419898 3 6 0 -7.429243 0.102518 -0.474488 4 6 0 -5.667525 0.665698 1.112668 5 6 0 -6.136974 -0.533914 1.714515 6 6 0 -5.436714 -1.763702 1.747736 7 1 0 -7.717132 -3.160041 0.659642 8 1 0 -7.992832 -0.783625 1.406195 9 1 0 -7.116731 -0.503557 2.195485 10 1 0 -4.471616 -1.836615 1.239364 11 1 0 -5.632399 -2.493601 2.537806 12 1 0 -6.766420 -2.570209 -0.828056 13 1 0 -8.193888 0.883894 -0.479446 14 1 0 -7.149362 -0.126980 -1.506074 15 1 0 -4.632247 0.677683 0.761629 16 1 0 -5.889466 1.620564 1.596640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415573 0.000000 3 C 2.521620 1.421855 0.000000 4 C 3.520117 2.620446 2.437188 0.000000 5 C 2.631461 1.987974 2.620446 1.421855 0.000000 6 C 2.475253 2.631461 3.520117 2.521620 1.415573 7 H 1.093278 2.184669 3.466039 4.363760 3.241326 8 H 2.147302 1.091869 2.154031 2.755676 1.897795 9 H 2.758793 1.897795 2.755676 2.154031 1.091869 10 H 3.008866 3.317735 3.930022 2.776295 2.167074 11 H 2.886869 3.241326 4.363760 3.466039 2.184669 12 H 1.093239 2.167074 2.776295 3.930022 3.317735 13 H 3.417758 2.171850 1.093278 2.994152 3.324837 14 H 2.753168 2.154103 1.093239 3.111589 3.400400 15 H 4.024835 3.400400 3.111589 1.093239 2.154103 16 H 4.424038 3.324837 2.994152 1.093278 2.171850 6 7 8 9 10 6 C 0.000000 7 H 2.886869 0.000000 8 H 2.758793 2.506133 0.000000 9 H 2.147302 3.126692 1.212011 0.000000 10 H 1.093239 3.552591 3.679073 3.112530 0.000000 11 H 1.093278 2.884052 3.126692 2.506133 1.861451 12 H 3.008866 1.861451 3.112530 3.679073 3.174667 13 H 4.424038 4.228266 2.525210 3.200085 4.920445 14 H 4.024835 3.769901 3.102246 3.720808 4.198881 15 H 2.753168 4.924941 3.720808 3.102246 2.564317 16 H 3.417758 5.203125 3.200085 2.525210 3.753668 11 12 13 14 15 11 H 0.000000 12 H 3.552591 0.000000 13 H 5.203125 3.753668 0.000000 14 H 4.924941 2.564317 1.779569 0.000000 15 H 3.769901 4.198881 3.777311 3.482216 0.000000 16 H 4.228266 4.920445 3.187974 3.777311 1.779569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719118 1.047527 1.237627 2 6 0 -0.370779 0.177693 0.993987 3 6 0 -0.370779 -1.226310 1.218594 4 6 0 -0.370779 -1.226310 -1.218594 5 6 0 -0.370779 0.177693 -0.993987 6 6 0 0.719118 1.047527 -1.237627 7 1 0 0.549033 2.107974 1.442026 8 1 0 -1.288898 0.623458 0.606005 9 1 0 -1.288898 0.623458 -0.606005 10 1 0 1.664886 0.625153 -1.587333 11 1 0 0.549033 2.107974 -1.442026 12 1 0 1.664886 0.625153 1.587333 13 1 0 -1.281566 -1.700444 1.593987 14 1 0 0.491182 -1.649599 1.741108 15 1 0 0.491182 -1.649599 -1.741108 16 1 0 -1.281566 -1.700444 -1.593987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3056567 3.7761229 2.3155975 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5869262524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.406015504 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17914 -11.17817 -11.17806 -11.17727 -11.17592 Alpha occ. eigenvalues -- -11.17506 -1.11024 -1.01727 -0.92406 -0.88027 Alpha occ. eigenvalues -- -0.82565 -0.70835 -0.66366 -0.60870 -0.60162 Alpha occ. eigenvalues -- -0.56535 -0.54259 -0.52986 -0.51088 -0.48793 Alpha occ. eigenvalues -- -0.43939 -0.26779 -0.25323 Alpha virt. eigenvalues -- 0.09246 0.10691 0.23628 0.29187 0.30083 Alpha virt. eigenvalues -- 0.31881 0.34623 0.34751 0.35568 0.35808 Alpha virt. eigenvalues -- 0.37017 0.39238 0.49008 0.50313 0.53951 Alpha virt. eigenvalues -- 0.57978 0.62083 0.83138 0.86478 0.94945 Alpha virt. eigenvalues -- 0.97279 0.97942 1.02834 1.03168 1.04101 Alpha virt. eigenvalues -- 1.06098 1.06416 1.11174 1.15689 1.20447 Alpha virt. eigenvalues -- 1.21201 1.25127 1.26881 1.30884 1.31084 Alpha virt. eigenvalues -- 1.34887 1.35087 1.35556 1.36161 1.37176 Alpha virt. eigenvalues -- 1.43179 1.45546 1.59799 1.61218 1.64986 Alpha virt. eigenvalues -- 1.77875 1.82353 2.07007 2.10936 2.31292 Alpha virt. eigenvalues -- 2.94935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273916 0.492048 -0.070627 -0.003248 -0.057029 -0.005104 2 C 0.492048 5.880986 0.430023 -0.055537 -0.512261 -0.057029 3 C -0.070627 0.430023 5.252204 0.074412 -0.055537 -0.003248 4 C -0.003248 -0.055537 0.074412 5.252204 0.430023 -0.070627 5 C -0.057029 -0.512261 -0.055537 0.430023 5.880986 0.492048 6 C -0.005104 -0.057029 -0.003248 -0.070627 0.492048 5.273916 7 H 0.389751 -0.048455 0.001820 -0.000025 0.000858 -0.000562 8 H -0.046203 0.424242 -0.045223 0.002996 -0.055020 0.001818 9 H 0.001818 -0.055020 0.002996 -0.045223 0.424242 -0.046203 10 H -0.000780 0.000994 0.000130 0.000463 -0.053393 0.393622 11 H -0.000562 0.000858 -0.000025 0.001820 -0.048455 0.389751 12 H 0.393622 -0.053393 0.000463 0.000130 0.000994 -0.000780 13 H 0.002143 -0.049363 0.388036 -0.001556 0.000617 -0.000012 14 H -0.000527 -0.054920 0.391485 -0.000054 0.001181 0.000107 15 H 0.000107 0.001181 -0.000054 0.391485 -0.054920 -0.000527 16 H -0.000012 0.000617 -0.001556 0.388036 -0.049363 0.002143 7 8 9 10 11 12 1 C 0.389751 -0.046203 0.001818 -0.000780 -0.000562 0.393622 2 C -0.048455 0.424242 -0.055020 0.000994 0.000858 -0.053393 3 C 0.001820 -0.045223 0.002996 0.000130 -0.000025 0.000463 4 C -0.000025 0.002996 -0.045223 0.000463 0.001820 0.000130 5 C 0.000858 -0.055020 0.424242 -0.053393 -0.048455 0.000994 6 C -0.000562 0.001818 -0.046203 0.393622 0.389751 -0.000780 7 H 0.462761 -0.000840 0.000123 -0.000001 -0.000063 -0.021543 8 H -0.000840 0.506805 -0.031175 -0.000101 0.000123 0.002068 9 H 0.000123 -0.031175 0.506805 0.002068 -0.000840 -0.000101 10 H -0.000001 -0.000101 0.002068 0.466737 -0.021543 -0.000148 11 H -0.000063 0.000123 -0.000840 -0.021543 0.462761 -0.000001 12 H -0.021543 0.002068 -0.000101 -0.000148 -0.000001 0.466737 13 H -0.000055 -0.002354 0.000169 0.000001 0.000000 -0.000015 14 H 0.000028 0.002393 -0.000122 -0.000014 0.000001 0.001776 15 H 0.000001 -0.000122 0.002393 0.001776 0.000028 -0.000014 16 H 0.000000 0.000169 -0.002354 -0.000015 -0.000055 0.000001 13 14 15 16 1 C 0.002143 -0.000527 0.000107 -0.000012 2 C -0.049363 -0.054920 0.001181 0.000617 3 C 0.388036 0.391485 -0.000054 -0.001556 4 C -0.001556 -0.000054 0.391485 0.388036 5 C 0.000617 0.001181 -0.054920 -0.049363 6 C -0.000012 0.000107 -0.000527 0.002143 7 H -0.000055 0.000028 0.000001 0.000000 8 H -0.002354 0.002393 -0.000122 0.000169 9 H 0.000169 -0.000122 0.002393 -0.002354 10 H 0.000001 -0.000014 0.001776 -0.000015 11 H 0.000000 0.000001 0.000028 -0.000055 12 H -0.000015 0.001776 -0.000014 0.000001 13 H 0.484579 -0.032671 0.000008 -0.000103 14 H -0.032671 0.489278 -0.000128 0.000008 15 H 0.000008 -0.000128 0.489278 -0.032671 16 H -0.000103 0.000008 -0.032671 0.484579 Mulliken charges: 1 1 C -0.369314 2 C -0.344971 3 C -0.365299 4 C -0.365299 5 C -0.344971 6 C -0.369314 7 H 0.216203 8 H 0.240424 9 H 0.240424 10 H 0.210206 11 H 0.216203 12 H 0.210206 13 H 0.210573 14 H 0.202178 15 H 0.202178 16 H 0.210573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057095 2 C -0.104547 3 C 0.047452 4 C 0.047452 5 C -0.104547 6 C 0.057095 Electronic spatial extent (au): = 605.2237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2507 Y= 0.5836 Z= 0.0000 Tot= 0.6352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9341 YY= -37.8266 ZZ= -42.1528 XY= 0.0208 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0370 YY= 1.1446 ZZ= -3.1816 XY= 0.0208 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7053 YYY= 7.4087 ZZZ= 0.0000 XYY= -0.8580 XXY= -1.3180 XXZ= 0.0000 XZZ= 4.6931 YZZ= -5.3226 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2105 YYYY= -293.1549 ZZZZ= -425.8139 XXXY= -48.8039 XXXZ= 0.0000 YYYX= -47.0449 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.5565 XXZZ= -82.4775 YYZZ= -100.2840 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.0587 N-N= 2.265869262524D+02 E-N=-9.908339569571D+02 KE= 2.308490412400D+02 Symmetry A' KE= 1.149247309715D+02 Symmetry A" KE= 1.159243102685D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029740084 0.050695307 -0.010563915 2 6 -0.104403145 -0.065559995 -0.112496925 3 6 -0.011459355 -0.029758567 0.004764556 4 6 0.005971601 -0.024186300 0.020468341 5 6 0.132514609 0.010177043 0.100945500 6 6 -0.005651152 0.058395972 0.011138131 7 1 0.016393167 0.012416719 0.002761154 8 1 -0.042923829 -0.019414662 -0.061251175 9 1 0.066084599 0.015432770 0.036956000 10 1 -0.014005338 -0.000279916 0.003993059 11 1 -0.007485611 0.004783235 -0.018751562 12 1 -0.003035321 0.003226941 0.013876096 13 1 0.017970741 0.000302648 0.016932737 14 1 0.011270401 0.001442041 0.014509471 15 1 -0.014649413 -0.006843914 -0.008842042 16 1 -0.016851869 -0.010829322 -0.014439425 ------------------------------------------------------------------- Cartesian Forces: Max 0.132514609 RMS 0.040836331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112988346 RMS 0.036642236 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 --- 0.00734 0.01749 0.01841 0.01841 0.03169 Eigenvalues --- 0.03222 0.03687 0.03855 0.04720 0.04747 Eigenvalues --- 0.05016 0.05103 0.05122 0.06046 0.07399 Eigenvalues --- 0.07517 0.07691 0.08261 0.08434 0.08817 Eigenvalues --- 0.08906 0.10135 0.10287 0.12571 0.15996 Eigenvalues --- 0.16000 0.17475 0.21941 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38108 0.40752 Eigenvalues --- 0.41727 0.428861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D26 D11 1 0.23272 0.22338 0.22294 0.22294 0.22066 D15 D12 D27 D28 D23 1 0.22066 0.21795 0.21315 0.20205 0.20205 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05408 -0.05408 0.01834 0.05122 2 R2 -0.57537 0.57537 0.00000 0.01749 3 R3 0.00408 -0.00408 0.00000 0.01841 4 R4 0.00300 -0.00300 -0.03415 0.01841 5 R5 -0.05408 0.05408 -0.07056 0.03169 6 R6 0.00000 0.00000 0.00000 0.03222 7 R7 0.57537 -0.57537 0.00000 0.03687 8 R8 -0.00408 0.00408 0.07097 0.03855 9 R9 -0.00300 0.00300 0.00007 0.04720 10 R10 -0.05408 0.05408 0.00000 0.04747 11 R11 -0.00300 0.00300 0.00000 0.05016 12 R12 -0.00408 0.00408 -0.00786 0.05103 13 R13 0.05408 -0.05408 0.00000 0.00734 14 R14 0.00000 0.00000 -0.00198 0.06046 15 R15 0.00300 -0.00300 -0.00992 0.07399 16 R16 0.00408 -0.00408 0.00000 0.07517 17 A1 0.11221 -0.11221 -0.01180 0.07691 18 A2 -0.02318 0.02318 0.00000 0.08261 19 A3 -0.02284 0.02284 -0.00227 0.08434 20 A4 0.04352 -0.04352 0.00000 0.08817 21 A5 0.00319 -0.00319 -0.00203 0.08906 22 A6 -0.01608 0.01608 0.00000 0.10135 23 A7 0.00037 -0.00037 -0.08283 0.10287 24 A8 -0.00977 0.00977 0.00000 0.12571 25 A9 0.00940 -0.00940 0.00073 0.15996 26 A10 -0.11214 0.11214 0.00000 0.16000 27 A11 0.04568 -0.04568 0.00000 0.17475 28 A12 0.04398 -0.04398 0.06645 0.21941 29 A13 -0.04610 0.04610 -0.00181 0.34434 30 A14 -0.00538 0.00538 0.00000 0.34437 31 A15 0.03251 -0.03251 -0.01392 0.34437 32 A16 -0.11214 0.11214 0.00000 0.34437 33 A17 -0.00538 0.00538 0.00110 0.34440 34 A18 -0.04610 0.04610 0.00000 0.34441 35 A19 0.04398 -0.04398 -0.01266 0.34441 36 A20 0.04568 -0.04568 0.00000 0.34441 37 A21 0.03251 -0.03251 -0.00309 0.34597 38 A22 0.00037 -0.00037 -0.02996 0.34597 39 A23 0.00940 -0.00940 0.00000 0.38108 40 A24 -0.00977 0.00977 0.00000 0.40752 41 A25 0.11221 -0.11221 -0.01881 0.41727 42 A26 0.00319 -0.00319 -0.07115 0.42886 43 A27 0.04352 -0.04352 0.000001000.00000 44 A28 -0.02284 0.02284 0.000001000.00000 45 A29 -0.02318 0.02318 0.000001000.00000 46 A30 -0.01608 0.01608 0.000001000.00000 47 D1 0.05489 -0.05489 0.000001000.00000 48 D2 0.05412 -0.05412 0.000001000.00000 49 D3 0.17251 -0.17251 0.000001000.00000 50 D4 0.17173 -0.17173 0.000001000.00000 51 D5 -0.00821 0.00821 0.000001000.00000 52 D6 -0.00898 0.00898 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00833 0.00833 0.000001000.00000 55 D9 -0.01430 0.01430 0.000001000.00000 56 D10 0.01430 -0.01430 0.000001000.00000 57 D11 0.00596 -0.00596 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00833 -0.00833 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00596 0.00596 0.000001000.00000 62 D16 0.05461 -0.05461 0.000001000.00000 63 D17 0.16587 -0.16587 0.000001000.00000 64 D18 -0.00336 0.00336 0.000001000.00000 65 D19 0.05544 -0.05544 0.000001000.00000 66 D20 0.16670 -0.16670 0.000001000.00000 67 D21 -0.00254 0.00254 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00943 0.00943 0.000001000.00000 70 D24 -0.01129 0.01129 0.000001000.00000 71 D25 0.01129 -0.01129 0.000001000.00000 72 D26 0.00187 -0.00187 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00943 -0.00943 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00187 0.00187 0.000001000.00000 77 D31 -0.05461 0.05461 0.000001000.00000 78 D32 -0.05544 0.05544 0.000001000.00000 79 D33 0.00336 -0.00336 0.000001000.00000 80 D34 0.00254 -0.00254 0.000001000.00000 81 D35 -0.16587 0.16587 0.000001000.00000 82 D36 -0.16670 0.16670 0.000001000.00000 83 D37 -0.05489 0.05489 0.000001000.00000 84 D38 0.00821 -0.00821 0.000001000.00000 85 D39 -0.17251 0.17251 0.000001000.00000 86 D40 -0.05412 0.05412 0.000001000.00000 87 D41 0.00898 -0.00898 0.000001000.00000 88 D42 -0.17173 0.17173 0.000001000.00000 RFO step: Lambda0=5.711214367D-02 Lambda=-1.26655177D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.03383210 RMS(Int)= 0.00302837 Iteration 2 RMS(Cart)= 0.00424309 RMS(Int)= 0.00029605 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00029604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029604 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67504 -0.08760 0.00000 0.00994 0.00995 2.68499 R2 4.67755 0.11299 0.00000 -0.16176 -0.16183 4.51572 R3 2.06600 -0.01540 0.00000 -0.00039 -0.00039 2.06560 R4 2.06592 -0.01420 0.00000 -0.00062 -0.00062 2.06530 R5 2.68692 -0.05660 0.00000 -0.02419 -0.02420 2.66271 R6 2.06333 -0.04259 0.00000 -0.00494 -0.00494 2.05840 R7 4.60562 0.08889 0.00000 0.22869 0.22877 4.83438 R8 2.06600 -0.01243 0.00000 -0.00284 -0.00284 2.06315 R9 2.06592 -0.01111 0.00000 -0.00232 -0.00232 2.06360 R10 2.68692 -0.05660 0.00000 -0.02419 -0.02420 2.66271 R11 2.06592 -0.01111 0.00000 -0.00232 -0.00232 2.06360 R12 2.06600 -0.01243 0.00000 -0.00284 -0.00284 2.06315 R13 2.67504 -0.08760 0.00000 0.00994 0.00995 2.68499 R14 2.06333 -0.04259 0.00000 -0.00494 -0.00494 2.05840 R15 2.06592 -0.01420 0.00000 -0.00062 -0.00062 2.06530 R16 2.06600 -0.01540 0.00000 -0.00039 -0.00039 2.06560 A1 1.39782 0.04240 0.00000 0.04938 0.04928 1.44710 A2 2.10414 -0.00327 0.00000 -0.00884 -0.01009 2.09405 A3 2.07571 -0.00622 0.00000 -0.00888 -0.00919 2.06651 A4 1.75886 0.01520 0.00000 0.01856 0.01899 1.77785 A5 1.89640 -0.05299 0.00000 -0.01070 -0.01063 1.88577 A6 2.03704 0.00742 0.00000 -0.00464 -0.00503 2.03201 A7 2.18900 0.06129 0.00000 0.00836 0.00838 2.19738 A8 2.04621 -0.03119 0.00000 -0.00758 -0.00760 2.03861 A9 2.04796 -0.02999 0.00000 -0.00075 -0.00077 2.04719 A10 1.41216 0.04897 0.00000 -0.02662 -0.02668 1.38548 A11 2.07428 -0.00996 0.00000 0.01397 0.01342 2.08770 A12 2.04635 -0.01340 0.00000 0.01249 0.01194 2.05829 A13 1.92129 0.01108 0.00000 -0.01363 -0.01347 1.90782 A14 2.06912 -0.05641 0.00000 -0.01471 -0.01451 2.05461 A15 1.90161 0.01869 0.00000 0.01443 0.01391 1.91552 A16 1.41216 0.04897 0.00000 -0.02662 -0.02668 1.38548 A17 2.06912 -0.05641 0.00000 -0.01471 -0.01451 2.05461 A18 1.92129 0.01108 0.00000 -0.01363 -0.01347 1.90782 A19 2.04635 -0.01340 0.00000 0.01249 0.01194 2.05829 A20 2.07428 -0.00996 0.00000 0.01397 0.01342 2.08770 A21 1.90161 0.01869 0.00000 0.01443 0.01391 1.91552 A22 2.18900 0.06129 0.00000 0.00836 0.00838 2.19738 A23 2.04796 -0.02999 0.00000 -0.00075 -0.00077 2.04719 A24 2.04621 -0.03119 0.00000 -0.00758 -0.00760 2.03861 A25 1.39782 0.04240 0.00000 0.04938 0.04928 1.44710 A26 1.89640 -0.05299 0.00000 -0.01070 -0.01063 1.88577 A27 1.75886 0.01520 0.00000 0.01856 0.01899 1.77785 A28 2.07571 -0.00622 0.00000 -0.00888 -0.00919 2.06651 A29 2.10414 -0.00327 0.00000 -0.00884 -0.01009 2.09405 A30 2.03704 0.00742 0.00000 -0.00464 -0.00503 2.03201 D1 1.89763 -0.07187 0.00000 -0.00187 -0.00193 1.89570 D2 -1.24953 -0.04768 0.00000 0.00492 0.00488 -1.24465 D3 -2.69725 -0.02946 0.00000 0.04905 0.04879 -2.64846 D4 0.43878 -0.00527 0.00000 0.05584 0.05559 0.49437 D5 0.04880 -0.03371 0.00000 -0.01578 -0.01568 0.03312 D6 -3.09835 -0.00952 0.00000 -0.00898 -0.00888 -3.10723 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.04800 -0.00689 0.00000 -0.00517 -0.00486 -2.05287 D9 2.08533 0.00032 0.00000 -0.00485 -0.00426 2.08108 D10 -2.08533 -0.00032 0.00000 0.00485 0.00426 -2.08108 D11 2.14985 -0.00721 0.00000 -0.00032 -0.00061 2.14924 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.04800 0.00689 0.00000 0.00517 0.00486 2.05287 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.14985 0.00721 0.00000 0.00032 0.00061 -2.14924 D16 -1.90463 0.06902 0.00000 0.03899 0.03890 -1.86573 D17 2.49375 0.03066 0.00000 0.06843 0.06866 2.56241 D18 0.14648 0.02855 0.00000 0.01025 0.01004 0.15652 D19 1.24254 0.04481 0.00000 0.03221 0.03208 1.27462 D20 -0.64227 0.00645 0.00000 0.06165 0.06184 -0.58043 D21 -2.98954 0.00435 0.00000 0.00347 0.00322 -2.98632 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.02728 0.00552 0.00000 -0.00109 -0.00104 2.02624 D24 -2.05077 -0.00561 0.00000 -0.00598 -0.00602 -2.05679 D25 2.05077 0.00561 0.00000 0.00598 0.00602 2.05679 D26 -2.20514 0.01112 0.00000 0.00489 0.00498 -2.20016 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.02728 -0.00552 0.00000 0.00109 0.00104 -2.02624 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.20514 -0.01112 0.00000 -0.00489 -0.00498 2.20016 D31 1.90463 -0.06902 0.00000 -0.03899 -0.03890 1.86573 D32 -1.24254 -0.04481 0.00000 -0.03221 -0.03208 -1.27462 D33 -0.14648 -0.02855 0.00000 -0.01025 -0.01004 -0.15652 D34 2.98954 -0.00435 0.00000 -0.00347 -0.00322 2.98632 D35 -2.49375 -0.03066 0.00000 -0.06843 -0.06866 -2.56241 D36 0.64227 -0.00645 0.00000 -0.06165 -0.06184 0.58043 D37 -1.89763 0.07187 0.00000 0.00187 0.00193 -1.89570 D38 -0.04880 0.03371 0.00000 0.01578 0.01568 -0.03312 D39 2.69725 0.02946 0.00000 -0.04905 -0.04879 2.64846 D40 1.24953 0.04768 0.00000 -0.00492 -0.00488 1.24465 D41 3.09835 0.00952 0.00000 0.00898 0.00888 3.10723 D42 -0.43878 0.00527 0.00000 -0.05584 -0.05559 -0.49437 Item Value Threshold Converged? Maximum Force 0.112988 0.000450 NO RMS Force 0.036642 0.000300 NO Maximum Displacement 0.092534 0.001800 NO RMS Displacement 0.036815 0.001200 NO Predicted change in Energy=-1.827434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.190314 -2.330924 0.160302 2 6 0 -7.593131 -0.989762 0.400724 3 6 0 -7.478210 0.082625 -0.506024 4 6 0 -5.628985 0.673779 1.159968 5 6 0 -6.119239 -0.518594 1.728574 6 6 0 -5.462983 -1.778737 1.716478 7 1 0 -7.697958 -3.153534 0.670608 8 1 0 -8.028707 -0.775003 1.375729 9 1 0 -7.089314 -0.474701 2.222041 10 1 0 -4.503265 -1.860124 1.199983 11 1 0 -5.645760 -2.497495 2.519461 12 1 0 -6.720066 -2.568783 -0.797163 13 1 0 -8.231274 0.873107 -0.505013 14 1 0 -7.183368 -0.144867 -1.532573 15 1 0 -4.599792 0.681042 0.795006 16 1 0 -5.860108 1.631113 1.631203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420837 0.000000 3 C 2.520336 1.409047 0.000000 4 C 3.530626 2.683596 2.558246 0.000000 5 C 2.625113 2.039005 2.683596 1.409047 0.000000 6 C 2.389616 2.625113 3.530626 2.520336 1.420837 7 H 1.093070 2.183056 3.450432 4.378179 3.248778 8 H 2.145007 1.089258 2.139992 2.811439 1.958651 9 H 2.776064 1.958651 2.811439 2.139992 1.089258 10 H 2.919387 3.308113 3.941450 2.772996 2.165752 11 H 2.824717 3.248778 4.378179 3.450432 2.183056 12 H 1.092909 2.165752 2.772996 3.941450 3.308113 13 H 3.433956 2.167456 1.091773 3.095772 3.374378 14 H 2.764909 2.149278 1.092011 3.214976 3.450670 15 H 4.023132 3.450670 3.214976 1.092011 2.149278 16 H 4.430658 3.374378 3.095772 1.091773 2.167456 6 7 8 9 10 6 C 0.000000 7 H 2.824717 0.000000 8 H 2.776064 2.502799 0.000000 9 H 2.145007 3.154923 1.299571 0.000000 10 H 1.092909 3.487006 3.692847 3.106710 0.000000 11 H 1.093070 2.839043 3.154923 2.502799 1.858106 12 H 2.919387 1.858106 3.106710 3.692847 3.066756 13 H 4.430658 4.228516 2.508882 3.249228 4.927029 14 H 4.023132 3.764424 3.093524 3.770248 4.194273 15 H 2.764909 4.931337 3.770248 3.093524 2.575043 16 H 3.433956 5.214718 3.249228 2.508882 3.770372 11 12 13 14 15 11 H 0.000000 12 H 3.487006 0.000000 13 H 5.214718 3.770372 0.000000 14 H 4.931337 2.575043 1.786130 0.000000 15 H 3.764424 4.194273 3.861943 3.574160 0.000000 16 H 4.228516 4.927029 3.280307 3.861943 1.786130 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726559 1.048599 1.194808 2 6 0 -0.374675 0.168071 1.019502 3 6 0 -0.374675 -1.216852 1.279123 4 6 0 -0.374675 -1.216852 -1.279123 5 6 0 -0.374675 0.168071 -1.019502 6 6 0 0.726559 1.048599 -1.194808 7 1 0 0.551695 2.103932 1.419521 8 1 0 -1.300501 0.606976 0.649786 9 1 0 -1.300501 0.606976 -0.649786 10 1 0 1.677815 0.630349 -1.533378 11 1 0 0.551695 2.103932 -1.419521 12 1 0 1.677815 0.630349 1.533378 13 1 0 -1.285725 -1.698114 1.640154 14 1 0 0.493468 -1.642052 1.787080 15 1 0 0.493468 -1.642052 -1.787080 16 1 0 -1.285725 -1.698114 -1.640154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3104811 3.7025036 2.2896845 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8345470092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.44D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000627 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.432701587 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004055989 0.030531635 0.004690056 2 6 -0.095361828 -0.017578194 -0.109373928 3 6 -0.034273007 -0.055121516 0.002204242 4 6 0.017882106 -0.038448752 0.049191493 5 6 0.113138144 0.049074346 0.078466530 6 6 -0.014797819 0.024504516 -0.012295595 7 1 0.012801990 0.012731749 0.000491908 8 1 -0.033194508 -0.016235943 -0.049726597 9 1 0.053734593 0.011553248 0.028589012 10 1 -0.013338076 -0.000011848 0.005032113 11 1 -0.005292743 0.006947288 -0.015809883 12 1 -0.004133156 0.002930749 0.013324951 13 1 0.020094032 0.002915977 0.017613532 14 1 0.010931297 0.001758724 0.013495775 15 1 -0.013785573 -0.006142679 -0.008771989 16 1 -0.018461441 -0.009409301 -0.017121618 ------------------------------------------------------------------- Cartesian Forces: Max 0.113138144 RMS 0.036485693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093704723 RMS 0.030762057 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 --- -0.15843 0.00721 0.01760 0.01841 0.01969 Eigenvalues --- 0.03204 0.03438 0.03818 0.04627 0.04662 Eigenvalues --- 0.05138 0.05258 0.05476 0.06063 0.07378 Eigenvalues --- 0.07485 0.07780 0.08150 0.08269 0.08706 Eigenvalues --- 0.08732 0.10165 0.11236 0.12450 0.15978 Eigenvalues --- 0.16000 0.17536 0.21909 0.34399 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34559 0.34597 0.37208 0.38210 Eigenvalues --- 0.40727 0.427861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D39 1 0.56963 -0.56792 -0.17565 0.17565 0.17522 D3 D35 D17 D36 D20 1 -0.17522 0.17269 -0.17269 0.17224 -0.17224 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05380 -0.05380 -0.02422 -0.15843 2 R2 -0.56963 0.56963 0.00000 0.00721 3 R3 0.00406 -0.00406 0.00000 0.01760 4 R4 0.00299 -0.00299 0.00000 0.01841 5 R5 -0.05354 0.05354 0.00658 0.01969 6 R6 0.00013 -0.00013 0.00000 0.03204 7 R7 0.56792 -0.56792 -0.01504 0.03438 8 R8 -0.00397 0.00397 0.00000 0.03818 9 R9 -0.00292 0.00292 0.00925 0.04627 10 R10 -0.05354 0.05354 0.00000 0.04662 11 R11 -0.00292 0.00292 0.03391 0.05138 12 R12 -0.00397 0.00397 0.00000 0.05258 13 R13 0.05380 -0.05380 0.05546 0.05476 14 R14 0.00013 -0.00013 0.00357 0.06063 15 R15 0.00299 -0.00299 -0.00274 0.07378 16 R16 0.00406 -0.00406 0.00000 0.07485 17 A1 0.11050 -0.11050 -0.00306 0.07780 18 A2 -0.02977 0.02977 0.00000 0.08150 19 A3 -0.02598 0.02598 -0.00606 0.08269 20 A4 0.05008 -0.05008 0.00000 0.08706 21 A5 0.01008 -0.01008 0.00275 0.08732 22 A6 -0.02147 0.02147 0.00000 0.10165 23 A7 -0.00036 0.00036 -0.08442 0.11236 24 A8 -0.00916 0.00916 0.00000 0.12450 25 A9 0.00953 -0.00953 0.00055 0.15978 26 A10 -0.11113 0.11113 0.00000 0.16000 27 A11 0.04237 -0.04237 0.00000 0.17536 28 A12 0.04140 -0.04140 0.05677 0.21909 29 A13 -0.05044 0.05044 -0.00916 0.34399 30 A14 -0.01047 0.01047 0.00062 0.34434 31 A15 0.03552 -0.03552 0.00000 0.34437 32 A16 -0.11113 0.11113 0.00000 0.34437 33 A17 -0.01047 0.01047 -0.00059 0.34439 34 A18 -0.05044 0.05044 -0.00250 0.34441 35 A19 0.04140 -0.04140 0.00000 0.34441 36 A20 0.04237 -0.04237 0.00000 0.34441 37 A21 0.03552 -0.03552 -0.02875 0.34559 38 A22 -0.00036 0.00036 0.00000 0.34597 39 A23 0.00953 -0.00953 -0.02102 0.37208 40 A24 -0.00916 0.00916 0.00000 0.38210 41 A25 0.11050 -0.11050 0.00000 0.40727 42 A26 0.01008 -0.01008 -0.06563 0.42786 43 A27 0.05008 -0.05008 0.000001000.00000 44 A28 -0.02598 0.02598 0.000001000.00000 45 A29 -0.02977 0.02977 0.000001000.00000 46 A30 -0.02147 0.02147 0.000001000.00000 47 D1 0.05422 -0.05422 0.000001000.00000 48 D2 0.05466 -0.05466 0.000001000.00000 49 D3 0.17522 -0.17522 0.000001000.00000 50 D4 0.17565 -0.17565 0.000001000.00000 51 D5 -0.01466 0.01466 0.000001000.00000 52 D6 -0.01423 0.01423 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00641 0.00641 0.000001000.00000 55 D9 -0.01276 0.01276 0.000001000.00000 56 D10 0.01276 -0.01276 0.000001000.00000 57 D11 0.00635 -0.00635 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00641 -0.00641 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00635 0.00635 0.000001000.00000 62 D16 0.05368 -0.05368 0.000001000.00000 63 D17 0.17269 -0.17269 0.000001000.00000 64 D18 -0.01154 0.01154 0.000001000.00000 65 D19 0.05323 -0.05323 0.000001000.00000 66 D20 0.17224 -0.17224 0.000001000.00000 67 D21 -0.01199 0.01199 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00852 0.00852 0.000001000.00000 70 D24 -0.01323 0.01323 0.000001000.00000 71 D25 0.01323 -0.01323 0.000001000.00000 72 D26 0.00471 -0.00471 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00852 -0.00852 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00471 0.00471 0.000001000.00000 77 D31 -0.05368 0.05368 0.000001000.00000 78 D32 -0.05323 0.05323 0.000001000.00000 79 D33 0.01154 -0.01154 0.000001000.00000 80 D34 0.01199 -0.01199 0.000001000.00000 81 D35 -0.17269 0.17269 0.000001000.00000 82 D36 -0.17224 0.17224 0.000001000.00000 83 D37 -0.05422 0.05422 0.000001000.00000 84 D38 0.01466 -0.01466 0.000001000.00000 85 D39 -0.17522 0.17522 0.000001000.00000 86 D40 -0.05466 0.05466 0.000001000.00000 87 D41 0.01423 -0.01423 0.000001000.00000 88 D42 -0.17565 0.17565 0.000001000.00000 RFO step: Lambda0=3.620324268D-03 Lambda=-8.97905954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.07051180 RMS(Int)= 0.00256307 Iteration 2 RMS(Cart)= 0.00330537 RMS(Int)= 0.00049619 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00049615 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049615 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68499 -0.05189 0.00000 -0.03155 -0.03155 2.65344 R2 4.51572 0.07103 0.00000 0.20735 0.20737 4.72309 R3 2.06560 -0.01530 0.00000 -0.01046 -0.01046 2.05514 R4 2.06530 -0.01409 0.00000 -0.00956 -0.00956 2.05574 R5 2.66271 -0.07736 0.00000 -0.03967 -0.03967 2.62304 R6 2.05840 -0.03444 0.00000 -0.02184 -0.02184 2.03656 R7 4.83438 0.09370 0.00000 0.09785 0.09783 4.93221 R8 2.06315 -0.01173 0.00000 -0.00723 -0.00723 2.05592 R9 2.06360 -0.01010 0.00000 -0.00624 -0.00624 2.05736 R10 2.66271 -0.07736 0.00000 -0.03967 -0.03967 2.62304 R11 2.06360 -0.01010 0.00000 -0.00624 -0.00624 2.05736 R12 2.06315 -0.01173 0.00000 -0.00723 -0.00723 2.05592 R13 2.68499 -0.05189 0.00000 -0.03155 -0.03155 2.65344 R14 2.05840 -0.03444 0.00000 -0.02184 -0.02184 2.03656 R15 2.06530 -0.01409 0.00000 -0.00956 -0.00956 2.05574 R16 2.06560 -0.01530 0.00000 -0.01046 -0.01046 2.05514 A1 1.44710 0.04042 0.00000 0.04263 0.04169 1.48879 A2 2.09405 -0.00468 0.00000 -0.00159 -0.00190 2.09215 A3 2.06651 -0.00582 0.00000 -0.00346 -0.00260 2.06391 A4 1.77785 0.01102 0.00000 0.00678 0.00713 1.78498 A5 1.88577 -0.04403 0.00000 -0.05327 -0.05318 1.83258 A6 2.03201 0.00694 0.00000 0.00694 0.00655 2.03856 A7 2.19738 0.04688 0.00000 0.03320 0.03325 2.23063 A8 2.03861 -0.02210 0.00000 -0.01360 -0.01392 2.02469 A9 2.04719 -0.02480 0.00000 -0.01964 -0.01996 2.02723 A10 1.38548 0.03382 0.00000 0.06301 0.06227 1.44776 A11 2.08770 -0.00542 0.00000 -0.01019 -0.01115 2.07654 A12 2.05829 -0.00864 0.00000 -0.01374 -0.01221 2.04609 A13 1.90782 0.00890 0.00000 0.01417 0.01464 1.92246 A14 2.05461 -0.04753 0.00000 -0.06229 -0.06234 1.99227 A15 1.91552 0.01583 0.00000 0.01287 0.01241 1.92794 A16 1.38548 0.03382 0.00000 0.06301 0.06227 1.44776 A17 2.05461 -0.04753 0.00000 -0.06229 -0.06234 1.99227 A18 1.90782 0.00890 0.00000 0.01417 0.01464 1.92246 A19 2.05829 -0.00864 0.00000 -0.01374 -0.01221 2.04609 A20 2.08770 -0.00542 0.00000 -0.01019 -0.01115 2.07654 A21 1.91552 0.01583 0.00000 0.01287 0.01241 1.92794 A22 2.19738 0.04688 0.00000 0.03320 0.03325 2.23063 A23 2.04719 -0.02480 0.00000 -0.01964 -0.01996 2.02723 A24 2.03861 -0.02210 0.00000 -0.01360 -0.01392 2.02469 A25 1.44710 0.04042 0.00000 0.04263 0.04169 1.48879 A26 1.88577 -0.04403 0.00000 -0.05327 -0.05318 1.83258 A27 1.77785 0.01102 0.00000 0.00678 0.00713 1.78498 A28 2.06651 -0.00582 0.00000 -0.00346 -0.00260 2.06391 A29 2.09405 -0.00468 0.00000 -0.00159 -0.00190 2.09215 A30 2.03201 0.00694 0.00000 0.00694 0.00655 2.03856 D1 1.89570 -0.05863 0.00000 -0.10319 -0.10348 1.79222 D2 -1.24465 -0.03652 0.00000 -0.06469 -0.06469 -1.30934 D3 -2.64846 -0.02297 0.00000 -0.07128 -0.07164 -2.72010 D4 0.49437 -0.00086 0.00000 -0.03277 -0.03285 0.46152 D5 0.03312 -0.02967 0.00000 -0.06497 -0.06503 -0.03191 D6 -3.10723 -0.00756 0.00000 -0.02647 -0.02624 -3.13347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05287 -0.00479 0.00000 -0.00765 -0.00688 -2.05975 D9 2.08108 0.00186 0.00000 0.00550 0.00587 2.08695 D10 -2.08108 -0.00186 0.00000 -0.00550 -0.00587 -2.08695 D11 2.14924 -0.00664 0.00000 -0.01315 -0.01276 2.13648 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.05287 0.00479 0.00000 0.00765 0.00688 2.05975 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.14924 0.00664 0.00000 0.01315 0.01276 -2.13648 D16 -1.86573 0.06068 0.00000 0.09298 0.09316 -1.77257 D17 2.56241 0.03210 0.00000 0.04251 0.04294 2.60535 D18 0.15652 0.02327 0.00000 0.05315 0.05319 0.20971 D19 1.27462 0.03848 0.00000 0.05431 0.05433 1.32895 D20 -0.58043 0.00990 0.00000 0.00384 0.00411 -0.57632 D21 -2.98632 0.00107 0.00000 0.01448 0.01436 -2.97196 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.02624 0.00461 0.00000 0.01252 0.01117 2.03740 D24 -2.05679 -0.00407 0.00000 -0.00754 -0.00852 -2.06531 D25 2.05679 0.00407 0.00000 0.00754 0.00852 2.06531 D26 -2.20016 0.00868 0.00000 0.02006 0.01969 -2.18047 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.02624 -0.00461 0.00000 -0.01252 -0.01117 -2.03740 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.20016 -0.00868 0.00000 -0.02006 -0.01969 2.18047 D31 1.86573 -0.06068 0.00000 -0.09298 -0.09316 1.77257 D32 -1.27462 -0.03848 0.00000 -0.05431 -0.05433 -1.32895 D33 -0.15652 -0.02327 0.00000 -0.05315 -0.05319 -0.20971 D34 2.98632 -0.00107 0.00000 -0.01448 -0.01436 2.97196 D35 -2.56241 -0.03210 0.00000 -0.04251 -0.04294 -2.60535 D36 0.58043 -0.00990 0.00000 -0.00384 -0.00411 0.57632 D37 -1.89570 0.05863 0.00000 0.10319 0.10348 -1.79222 D38 -0.03312 0.02967 0.00000 0.06497 0.06503 0.03191 D39 2.64846 0.02297 0.00000 0.07128 0.07164 2.72010 D40 1.24465 0.03652 0.00000 0.06469 0.06469 1.30934 D41 3.10723 0.00756 0.00000 0.02647 0.02624 3.13347 D42 -0.49437 0.00086 0.00000 0.03277 0.03285 -0.46152 Item Value Threshold Converged? Maximum Force 0.093705 0.000450 NO RMS Force 0.030762 0.000300 NO Maximum Displacement 0.284251 0.001800 NO RMS Displacement 0.071703 0.001200 NO Predicted change in Energy=-1.022405D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.234820 -2.336766 0.127523 2 6 0 -7.675380 -1.018282 0.325313 3 6 0 -7.501731 0.072071 -0.515918 4 6 0 -5.615085 0.675187 1.183787 5 6 0 -6.035011 -0.493894 1.803144 6 6 0 -5.428167 -1.759221 1.755161 7 1 0 -7.742526 -3.158272 0.627613 8 1 0 -8.179126 -0.823264 1.257861 9 1 0 -6.955450 -0.432083 2.360287 10 1 0 -4.501073 -1.864838 1.195909 11 1 0 -5.601692 -2.473898 2.556320 12 1 0 -6.714754 -2.572500 -0.798427 13 1 0 -8.258440 0.853642 -0.528773 14 1 0 -7.144881 -0.128827 -1.524671 15 1 0 -4.614322 0.680133 0.755144 16 1 0 -5.830014 1.629953 1.659030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404142 0.000000 3 C 2.507539 1.388054 0.000000 4 C 3.579259 2.801719 2.610015 0.000000 5 C 2.764674 2.269312 2.801719 1.388054 0.000000 6 C 2.499352 2.764674 3.579259 2.507539 1.404142 7 H 1.087533 2.162279 3.435224 4.419361 3.375854 8 H 2.111887 1.077700 2.099233 2.970715 2.236749 9 H 2.948067 2.236749 2.970715 2.099233 1.077700 10 H 2.972800 3.398650 3.960545 2.773607 2.145038 11 H 2.930012 3.375854 4.419361 3.435224 2.162279 12 H 1.087852 2.145038 2.773607 3.960545 3.398650 13 H 3.414268 2.138580 1.087947 3.154685 3.492467 14 H 2.759135 2.120142 1.088708 3.212859 3.526959 15 H 4.045070 3.526959 3.212859 1.088708 2.120142 16 H 4.478153 3.492467 3.154685 1.087947 2.138580 6 7 8 9 10 6 C 0.000000 7 H 2.930012 0.000000 8 H 2.948067 2.457660 0.000000 9 H 2.111887 3.324719 1.692853 0.000000 10 H 1.087852 3.535952 3.823191 3.071242 0.000000 11 H 1.087533 2.961663 3.324719 2.457660 1.852845 12 H 2.972800 1.852845 3.071242 3.823191 3.062441 13 H 4.478153 4.207001 2.451604 3.420167 4.947977 14 H 4.045070 3.763913 3.048670 3.901378 4.171932 15 H 2.759135 4.953310 3.901378 3.048670 2.585338 16 H 3.414268 5.258197 3.420167 2.451604 3.767510 11 12 13 14 15 11 H 0.000000 12 H 3.535952 0.000000 13 H 5.258197 3.767510 0.000000 14 H 4.953310 2.585338 1.788037 0.000000 15 H 3.763913 4.171932 3.867576 3.500814 0.000000 16 H 4.207001 4.947977 3.359523 3.867576 1.788037 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715723 1.047522 1.249676 2 6 0 -0.371175 0.166025 1.134656 3 6 0 -0.371175 -1.211536 1.305008 4 6 0 -0.371175 -1.211536 -1.305008 5 6 0 -0.371175 0.166025 -1.134656 6 6 0 0.715723 1.047522 -1.249676 7 1 0 0.540893 2.095726 1.480832 8 1 0 -1.310395 0.608999 0.846426 9 1 0 -1.310395 0.608999 -0.846426 10 1 0 1.683390 0.637921 -1.531221 11 1 0 0.540893 2.095726 -1.480832 12 1 0 1.683390 0.637921 1.531221 13 1 0 -1.270182 -1.696277 1.679762 14 1 0 0.516058 -1.658439 1.750407 15 1 0 0.516058 -1.658439 -1.750407 16 1 0 -1.270182 -1.696277 -1.679762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400164 3.4090645 2.1820091 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9140546432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002137 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.504227550 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004326965 0.029710940 0.001412061 2 6 -0.048660661 -0.019382144 -0.052138470 3 6 -0.017827693 -0.034288817 -0.007651399 4 6 0.019461006 -0.022368496 0.025942497 5 6 0.057752645 0.014635689 0.043730723 6 6 -0.011449706 0.024667509 -0.012801357 7 1 0.012356802 0.009443907 0.002460738 8 1 -0.013133897 -0.005993484 -0.015359471 9 1 0.017054054 0.003656894 0.011837264 10 1 -0.009419379 -0.001801984 0.004141845 11 1 -0.006027937 0.003566739 -0.014102323 12 1 -0.002873385 0.000290616 0.010039220 13 1 0.017586186 0.004163841 0.016161982 14 1 0.010324181 0.003938921 0.010929362 15 1 -0.012070366 -0.003220090 -0.009246190 16 1 -0.017398814 -0.007020041 -0.015356480 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752645 RMS 0.019946040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036416153 RMS 0.013915267 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17997 0.00663 0.01790 0.01845 0.02005 Eigenvalues --- 0.02410 0.03147 0.04212 0.04635 0.05073 Eigenvalues --- 0.05421 0.05498 0.05963 0.06805 0.07380 Eigenvalues --- 0.07673 0.07909 0.07967 0.08310 0.08324 Eigenvalues --- 0.08500 0.10262 0.12172 0.15314 0.15971 Eigenvalues --- 0.15988 0.17760 0.32154 0.34350 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36670 0.38491 0.39986 Eigenvalues --- 0.40876 0.532111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D4 1 0.57289 -0.57056 0.17404 -0.17404 -0.17378 D42 D35 D17 D36 D20 1 0.17378 0.16963 -0.16963 0.16952 -0.16952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05394 -0.05394 -0.01173 -0.17997 2 R2 -0.57289 0.57289 0.00000 0.00663 3 R3 0.00411 -0.00411 0.00000 0.01790 4 R4 0.00303 -0.00303 0.00000 0.01845 5 R5 -0.05351 0.05351 -0.00032 0.02005 6 R6 0.00017 -0.00017 0.02198 0.02410 7 R7 0.57056 -0.57056 0.00000 0.03147 8 R8 -0.00397 0.00397 0.00000 0.04212 9 R9 -0.00291 0.00291 0.01132 0.04635 10 R10 -0.05351 0.05351 0.00000 0.05073 11 R11 -0.00291 0.00291 0.00444 0.05421 12 R12 -0.00397 0.00397 0.00000 0.05498 13 R13 0.05394 -0.05394 0.00167 0.05963 14 R14 0.00017 -0.00017 0.00121 0.06805 15 R15 0.00303 -0.00303 0.00000 0.07380 16 R16 0.00411 -0.00411 -0.00336 0.07673 17 A1 0.11068 -0.11068 0.00101 0.07909 18 A2 -0.03261 0.03261 0.00000 0.07967 19 A3 -0.02371 0.02371 0.00000 0.08310 20 A4 0.05056 -0.05056 0.00303 0.08324 21 A5 0.00792 -0.00792 0.01199 0.08500 22 A6 -0.01926 0.01926 0.00000 0.10262 23 A7 -0.00045 0.00045 0.00000 0.12172 24 A8 -0.00904 0.00904 -0.01937 0.15314 25 A9 0.00949 -0.00949 0.00067 0.15971 26 A10 -0.11141 0.11141 0.00000 0.15988 27 A11 0.04768 -0.04768 0.00000 0.17760 28 A12 0.03972 -0.03972 0.00619 0.32154 29 A13 -0.05186 0.05186 -0.01250 0.34350 30 A14 -0.00848 0.00848 -0.00018 0.34434 31 A15 0.03395 -0.03395 0.00000 0.34437 32 A16 -0.11141 0.11141 0.00000 0.34437 33 A17 -0.00848 0.00848 0.00025 0.34439 34 A18 -0.05186 0.05186 -0.00072 0.34440 35 A19 0.03972 -0.03972 0.00000 0.34441 36 A20 0.04768 -0.04768 0.00000 0.34441 37 A21 0.03395 -0.03395 0.00000 0.34597 38 A22 -0.00045 0.00045 0.00397 0.36670 39 A23 0.00949 -0.00949 0.00000 0.38491 40 A24 -0.00904 0.00904 -0.01019 0.39986 41 A25 0.11068 -0.11068 0.00000 0.40876 42 A26 0.00792 -0.00792 -0.05230 0.53211 43 A27 0.05056 -0.05056 0.000001000.00000 44 A28 -0.02371 0.02371 0.000001000.00000 45 A29 -0.03261 0.03261 0.000001000.00000 46 A30 -0.01926 0.01926 0.000001000.00000 47 D1 0.05375 -0.05375 0.000001000.00000 48 D2 0.05349 -0.05349 0.000001000.00000 49 D3 0.17404 -0.17404 0.000001000.00000 50 D4 0.17378 -0.17378 0.000001000.00000 51 D5 -0.01305 0.01305 0.000001000.00000 52 D6 -0.01331 0.01331 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00457 0.00457 0.000001000.00000 55 D9 -0.00941 0.00941 0.000001000.00000 56 D10 0.00941 -0.00941 0.000001000.00000 57 D11 0.00484 -0.00484 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00457 -0.00457 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00484 0.00484 0.000001000.00000 62 D16 0.05267 -0.05267 0.000001000.00000 63 D17 0.16963 -0.16963 0.000001000.00000 64 D18 -0.00988 0.00988 0.000001000.00000 65 D19 0.05256 -0.05256 0.000001000.00000 66 D20 0.16952 -0.16952 0.000001000.00000 67 D21 -0.00999 0.00999 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00606 0.00606 0.000001000.00000 70 D24 -0.00887 0.00887 0.000001000.00000 71 D25 0.00887 -0.00887 0.000001000.00000 72 D26 0.00281 -0.00281 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00606 -0.00606 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00281 0.00281 0.000001000.00000 77 D31 -0.05267 0.05267 0.000001000.00000 78 D32 -0.05256 0.05256 0.000001000.00000 79 D33 0.00988 -0.00988 0.000001000.00000 80 D34 0.00999 -0.00999 0.000001000.00000 81 D35 -0.16963 0.16963 0.000001000.00000 82 D36 -0.16952 0.16952 0.000001000.00000 83 D37 -0.05375 0.05375 0.000001000.00000 84 D38 0.01305 -0.01305 0.000001000.00000 85 D39 -0.17404 0.17404 0.000001000.00000 86 D40 -0.05349 0.05349 0.000001000.00000 87 D41 0.01331 -0.01331 0.000001000.00000 88 D42 -0.17378 0.17378 0.000001000.00000 RFO step: Lambda0=7.608666866D-04 Lambda=-2.20989799D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06704821 RMS(Int)= 0.00433061 Iteration 2 RMS(Cart)= 0.00440315 RMS(Int)= 0.00180532 Iteration 3 RMS(Cart)= 0.00002722 RMS(Int)= 0.00180523 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180523 ClnCor: largest displacement from symmetrization is 3.30D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65344 -0.03642 0.00000 -0.03138 -0.03138 2.62206 R2 4.72309 0.02137 0.00000 0.01556 0.01546 4.73855 R3 2.05514 -0.01177 0.00000 -0.01913 -0.01913 2.03601 R4 2.05574 -0.00998 0.00000 -0.01513 -0.01513 2.04061 R5 2.62304 -0.03490 0.00000 -0.02678 -0.02678 2.59626 R6 2.03656 -0.00824 0.00000 0.01332 0.01332 2.04988 R7 4.93221 0.03106 0.00000 -0.08581 -0.08571 4.84650 R8 2.05592 -0.00943 0.00000 -0.01491 -0.01491 2.04101 R9 2.05736 -0.00747 0.00000 -0.01082 -0.01082 2.04654 R10 2.62304 -0.03490 0.00000 -0.02678 -0.02678 2.59626 R11 2.05736 -0.00747 0.00000 -0.01082 -0.01082 2.04654 R12 2.05592 -0.00943 0.00000 -0.01491 -0.01491 2.04101 R13 2.65344 -0.03642 0.00000 -0.03138 -0.03138 2.62206 R14 2.03656 -0.00824 0.00000 0.01332 0.01332 2.04988 R15 2.05574 -0.00998 0.00000 -0.01513 -0.01513 2.04061 R16 2.05514 -0.01177 0.00000 -0.01913 -0.01913 2.03601 A1 1.48879 0.01510 0.00000 0.03502 0.03937 1.52816 A2 2.09215 -0.00171 0.00000 0.00936 0.00924 2.10139 A3 2.06391 -0.00031 0.00000 0.01691 0.01640 2.08032 A4 1.78498 0.00210 0.00000 -0.06351 -0.06563 1.71935 A5 1.83258 -0.01909 0.00000 -0.03159 -0.03343 1.79915 A6 2.03856 0.00282 0.00000 0.00223 0.00006 2.03862 A7 2.23063 0.00572 0.00000 -0.06682 -0.06879 2.16184 A8 2.02469 -0.00351 0.00000 0.03012 0.02889 2.05358 A9 2.02723 -0.00264 0.00000 0.03337 0.03199 2.05922 A10 1.44776 0.01297 0.00000 0.05477 0.05916 1.50692 A11 2.07654 -0.00123 0.00000 0.01591 0.01612 2.09266 A12 2.04609 -0.00072 0.00000 0.02511 0.02556 2.07164 A13 1.92246 -0.00169 0.00000 -0.07115 -0.07503 1.84743 A14 1.99227 -0.02420 0.00000 -0.07782 -0.07992 1.91235 A15 1.92794 0.01037 0.00000 0.02952 0.02360 1.95154 A16 1.44776 0.01297 0.00000 0.05477 0.05916 1.50692 A17 1.99227 -0.02420 0.00000 -0.07782 -0.07992 1.91235 A18 1.92246 -0.00169 0.00000 -0.07115 -0.07503 1.84743 A19 2.04609 -0.00072 0.00000 0.02511 0.02556 2.07164 A20 2.07654 -0.00123 0.00000 0.01591 0.01612 2.09266 A21 1.92794 0.01037 0.00000 0.02952 0.02360 1.95154 A22 2.23063 0.00572 0.00000 -0.06682 -0.06879 2.16184 A23 2.02723 -0.00264 0.00000 0.03337 0.03199 2.05922 A24 2.02469 -0.00351 0.00000 0.03012 0.02889 2.05358 A25 1.48879 0.01510 0.00000 0.03502 0.03937 1.52816 A26 1.83258 -0.01909 0.00000 -0.03159 -0.03343 1.79915 A27 1.78498 0.00210 0.00000 -0.06351 -0.06563 1.71935 A28 2.06391 -0.00031 0.00000 0.01691 0.01640 2.08032 A29 2.09215 -0.00171 0.00000 0.00936 0.00924 2.10139 A30 2.03856 0.00282 0.00000 0.00223 0.00006 2.03862 D1 1.79222 -0.02756 0.00000 -0.11656 -0.11565 1.67657 D2 -1.30934 -0.01386 0.00000 -0.01237 -0.01250 -1.32184 D3 -2.72010 -0.01661 0.00000 -0.16959 -0.16846 -2.88856 D4 0.46152 -0.00290 0.00000 -0.06539 -0.06531 0.39621 D5 -0.03191 -0.01391 0.00000 -0.10028 -0.10027 -0.13218 D6 -3.13347 -0.00021 0.00000 0.00392 0.00288 -3.13059 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05975 -0.00266 0.00000 -0.02506 -0.02463 -2.08438 D9 2.08695 0.00139 0.00000 0.01488 0.01411 2.10106 D10 -2.08695 -0.00139 0.00000 -0.01488 -0.01411 -2.10106 D11 2.13648 -0.00405 0.00000 -0.03994 -0.03874 2.09775 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.05975 0.00266 0.00000 0.02506 0.02463 2.08438 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.13648 0.00405 0.00000 0.03994 0.03874 -2.09775 D16 -1.77257 0.02856 0.00000 0.10924 0.10727 -1.66530 D17 2.60535 0.02352 0.00000 0.15995 0.15908 2.76443 D18 0.20971 0.00777 0.00000 0.05149 0.05082 0.26053 D19 1.32895 0.01482 0.00000 0.00484 0.00374 1.33268 D20 -0.57632 0.00978 0.00000 0.05556 0.05555 -0.52078 D21 -2.97196 -0.00597 0.00000 -0.05291 -0.05272 -3.02468 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.03740 0.00280 0.00000 0.04489 0.04308 2.08049 D24 -2.06531 -0.00313 0.00000 -0.03208 -0.03036 -2.09566 D25 2.06531 0.00313 0.00000 0.03208 0.03036 2.09566 D26 -2.18047 0.00594 0.00000 0.07696 0.07344 -2.10703 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.03740 -0.00280 0.00000 -0.04489 -0.04308 -2.08049 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.18047 -0.00594 0.00000 -0.07696 -0.07344 2.10703 D31 1.77257 -0.02856 0.00000 -0.10924 -0.10727 1.66530 D32 -1.32895 -0.01482 0.00000 -0.00484 -0.00374 -1.33268 D33 -0.20971 -0.00777 0.00000 -0.05149 -0.05082 -0.26053 D34 2.97196 0.00597 0.00000 0.05291 0.05272 3.02468 D35 -2.60535 -0.02352 0.00000 -0.15995 -0.15908 -2.76443 D36 0.57632 -0.00978 0.00000 -0.05556 -0.05555 0.52078 D37 -1.79222 0.02756 0.00000 0.11656 0.11565 -1.67657 D38 0.03191 0.01391 0.00000 0.10028 0.10027 0.13218 D39 2.72010 0.01661 0.00000 0.16959 0.16846 2.88856 D40 1.30934 0.01386 0.00000 0.01237 0.01250 1.32184 D41 3.13347 0.00021 0.00000 -0.00392 -0.00288 3.13059 D42 -0.46152 0.00290 0.00000 0.06539 0.06531 -0.39621 Item Value Threshold Converged? Maximum Force 0.036416 0.000450 NO RMS Force 0.013915 0.000300 NO Maximum Displacement 0.206198 0.001800 NO RMS Displacement 0.069020 0.001200 NO Predicted change in Energy=-3.448940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.242240 -2.306947 0.118896 2 6 0 -7.752674 -1.033165 0.324300 3 6 0 -7.483354 0.040023 -0.490120 4 6 0 -5.629494 0.632658 1.180048 5 6 0 -6.025606 -0.481062 1.880240 6 6 0 -5.429672 -1.727512 1.751862 7 1 0 -7.661022 -3.152531 0.638916 8 1 0 -8.288241 -0.848384 1.249342 9 1 0 -6.934125 -0.415505 2.469283 10 1 0 -4.529947 -1.822959 1.162418 11 1 0 -5.617921 -2.499400 2.479574 12 1 0 -6.695914 -2.515368 -0.788931 13 1 0 -8.151976 0.888157 -0.501873 14 1 0 -7.048456 -0.143133 -1.464886 15 1 0 -4.670170 0.617149 0.677743 16 1 0 -5.871662 1.617120 1.552492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387536 0.000000 3 C 2.436659 1.373880 0.000000 4 C 3.516856 2.831107 2.564658 0.000000 5 C 2.813608 2.389254 2.831107 1.373880 0.000000 6 C 2.507534 2.813608 3.516856 2.436659 1.387536 7 H 1.077410 2.144550 3.390972 4.329849 3.369305 8 H 2.121187 1.084748 2.112543 3.044212 2.377494 9 H 3.032624 2.377494 3.044212 2.112543 1.084748 10 H 2.946136 3.422308 3.863185 2.690608 2.133765 11 H 2.871976 3.369305 4.329849 3.390972 2.144550 12 H 1.079843 2.133765 2.690608 3.863185 3.422308 13 H 3.379596 2.129198 1.080058 3.042540 3.474288 14 H 2.688496 2.118790 1.082983 3.100158 3.514298 15 H 3.934233 3.514298 3.100158 1.082983 2.118790 16 H 4.396816 3.474288 3.042540 1.080058 2.129198 6 7 8 9 10 6 C 0.000000 7 H 2.871976 0.000000 8 H 3.032624 2.464775 0.000000 9 H 2.121187 3.371933 1.873305 0.000000 10 H 1.079843 3.441722 3.883572 3.077158 0.000000 11 H 1.077410 2.826457 3.371933 2.464775 1.837433 12 H 2.946136 1.837433 3.077158 3.883572 2.996432 13 H 4.396816 4.227245 2.470000 3.465612 4.820696 14 H 3.934233 3.722593 3.066183 3.945244 4.008420 15 H 2.688496 4.812192 3.945244 3.066183 2.491726 16 H 3.379596 5.175520 3.465612 2.470000 3.713018 11 12 13 14 15 11 H 0.000000 12 H 3.441722 0.000000 13 H 5.175520 3.713018 0.000000 14 H 4.812192 2.491726 1.791287 0.000000 15 H 3.722593 4.008420 3.686178 3.290157 0.000000 16 H 4.227245 4.820696 3.154621 3.686178 1.791287 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750989 0.981577 1.253767 2 6 0 -0.396022 0.203037 1.194627 3 6 0 -0.396022 -1.168041 1.282329 4 6 0 -0.396022 -1.168041 -1.282329 5 6 0 -0.396022 0.203037 -1.194627 6 6 0 0.750989 0.981577 -1.253767 7 1 0 0.680653 2.044796 1.413229 8 1 0 -1.326907 0.696577 0.936653 9 1 0 -1.326907 0.696577 -0.936653 10 1 0 1.693050 0.513787 -1.498216 11 1 0 0.680653 2.044796 -1.413229 12 1 0 1.693050 0.513787 1.498216 13 1 0 -1.295159 -1.688680 1.577311 14 1 0 0.494701 -1.665914 1.645079 15 1 0 0.494701 -1.665914 -1.645079 16 1 0 -1.295159 -1.688680 -1.577311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4592871 3.3668329 2.2196145 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9133371270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.48D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.000000 0.000000 0.021012 Ang= 2.41 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.541172339 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001984667 0.018537892 0.010285467 2 6 -0.026288694 -0.020826068 -0.032432195 3 6 -0.009766027 -0.006612440 -0.004766008 4 6 0.007135745 -0.001209340 0.010461028 5 6 0.038674894 -0.000058735 0.026094384 6 6 -0.015965765 0.012799561 -0.005886321 7 1 0.006754414 0.003685934 0.002691037 8 1 -0.006464273 -0.004899857 -0.015737284 9 1 0.016744139 0.002519326 0.005171490 10 1 -0.004871237 -0.001179187 0.001423049 11 1 -0.004068979 0.000225950 -0.007059905 12 1 -0.000726529 0.000145779 0.005157073 13 1 0.011338632 0.003804915 0.012285421 14 1 0.007766421 0.001240382 0.008641168 15 1 -0.008899446 -0.004087303 -0.006373338 16 1 -0.013347964 -0.004086810 -0.009955068 ------------------------------------------------------------------- Cartesian Forces: Max 0.038674894 RMS 0.012297385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020693478 RMS 0.008981710 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23640 0.00629 0.01172 0.01801 0.01898 Eigenvalues --- 0.02143 0.03364 0.04314 0.05132 0.05624 Eigenvalues --- 0.05687 0.05718 0.06161 0.07254 0.07293 Eigenvalues --- 0.07835 0.07839 0.08070 0.08082 0.08214 Eigenvalues --- 0.08369 0.10112 0.12363 0.15599 0.15818 Eigenvalues --- 0.15914 0.17447 0.32165 0.34410 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34464 0.34597 0.38583 0.39393 0.40712 Eigenvalues --- 0.41621 0.526691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58284 -0.53719 0.17424 0.17424 -0.17358 R10 D17 D35 D20 D36 1 -0.17358 0.14848 -0.14848 0.14113 -0.14113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.17424 -0.00134 -0.23640 2 R2 -0.56892 -0.53719 0.00000 0.00629 3 R3 0.00383 -0.00456 -0.03814 0.01172 4 R4 0.00279 -0.00439 0.00000 0.01801 5 R5 -0.05413 -0.17358 0.00000 0.01898 6 R6 -0.00009 0.02036 0.01156 0.02143 7 R7 0.57104 0.58284 0.00000 0.03364 8 R8 -0.00421 -0.00580 0.00000 0.04314 9 R9 -0.00310 -0.00206 -0.01985 0.05132 10 R10 -0.05413 -0.17358 0.00000 0.05624 11 R11 -0.00310 -0.00206 0.00000 0.05687 12 R12 -0.00421 -0.00580 0.00198 0.05718 13 R13 0.05312 0.17424 -0.00216 0.06161 14 R14 -0.00009 0.02036 0.00464 0.07254 15 R15 0.00279 -0.00439 0.00000 0.07293 16 R16 0.00383 -0.00456 0.00861 0.07835 17 A1 0.11138 0.10678 0.00000 0.07839 18 A2 -0.02776 -0.01935 0.00000 0.08070 19 A3 -0.02080 -0.02499 0.00020 0.08082 20 A4 0.04552 0.00270 -0.00296 0.08214 21 A5 0.00758 0.02391 -0.00960 0.08369 22 A6 -0.01397 -0.00640 0.00000 0.10112 23 A7 -0.00017 -0.04896 0.00000 0.12363 24 A8 -0.00931 0.03261 -0.02028 0.15599 25 A9 0.00937 0.01511 0.00000 0.15818 26 A10 -0.10958 -0.11532 0.00524 0.15914 27 A11 0.04276 0.03693 0.00000 0.17447 28 A12 0.03400 0.03683 0.00876 0.32165 29 A13 -0.04739 -0.02429 -0.00985 0.34410 30 A14 -0.01053 0.00323 0.00123 0.34436 31 A15 0.02564 0.01066 0.00000 0.34437 32 A16 -0.10958 -0.11532 0.00000 0.34437 33 A17 -0.01053 0.00323 0.00033 0.34441 34 A18 -0.04739 -0.02429 0.00000 0.34441 35 A19 0.03400 0.03683 0.00000 0.34441 36 A20 0.04276 0.03693 -0.00653 0.34464 37 A21 0.02564 0.01066 0.00000 0.34597 38 A22 -0.00017 -0.04896 0.00000 0.38583 39 A23 0.00937 0.01511 0.01212 0.39393 40 A24 -0.00931 0.03261 0.00000 0.40712 41 A25 0.11138 0.10678 -0.01338 0.41621 42 A26 0.00758 0.02391 -0.06266 0.52669 43 A27 0.04552 0.00270 0.000001000.00000 44 A28 -0.02080 -0.02499 0.000001000.00000 45 A29 -0.02776 -0.01935 0.000001000.00000 46 A30 -0.01397 -0.00640 0.000001000.00000 47 D1 0.05687 0.06137 0.000001000.00000 48 D2 0.05713 0.07001 0.000001000.00000 49 D3 0.17383 0.12632 0.000001000.00000 50 D4 0.17409 0.13495 0.000001000.00000 51 D5 -0.01282 -0.02410 0.000001000.00000 52 D6 -0.01256 -0.01546 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00624 -0.00215 0.000001000.00000 55 D9 -0.00981 -0.00362 0.000001000.00000 56 D10 0.00981 0.00362 0.000001000.00000 57 D11 0.00357 0.00147 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00624 0.00215 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00357 -0.00147 0.000001000.00000 62 D16 0.06038 0.05714 0.000001000.00000 63 D17 0.17454 0.14848 0.000001000.00000 64 D18 -0.00850 0.00123 0.000001000.00000 65 D19 0.05869 0.04979 0.000001000.00000 66 D20 0.17285 0.14113 0.000001000.00000 67 D21 -0.01019 -0.00613 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00569 -0.00308 0.000001000.00000 70 D24 -0.00844 -0.00277 0.000001000.00000 71 D25 0.00844 0.00277 0.000001000.00000 72 D26 0.00274 -0.00031 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00569 0.00308 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00274 0.00031 0.000001000.00000 77 D31 -0.06038 -0.05714 0.000001000.00000 78 D32 -0.05869 -0.04979 0.000001000.00000 79 D33 0.00850 -0.00123 0.000001000.00000 80 D34 0.01019 0.00613 0.000001000.00000 81 D35 -0.17454 -0.14848 0.000001000.00000 82 D36 -0.17285 -0.14113 0.000001000.00000 83 D37 -0.05687 -0.06137 0.000001000.00000 84 D38 0.01282 0.02410 0.000001000.00000 85 D39 -0.17383 -0.12632 0.000001000.00000 86 D40 -0.05713 -0.07001 0.000001000.00000 87 D41 0.01256 0.01546 0.000001000.00000 88 D42 -0.17409 -0.13495 0.000001000.00000 RFO step: Lambda0=7.582787861D-06 Lambda=-4.42041101D-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)= 0.07419684 RMS(Int)= 0.00371952 Iteration 2 RMS(Cart)= 0.00408267 RMS(Int)= 0.00157757 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00157751 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157751 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62206 -0.02069 0.00000 -0.01280 -0.01280 2.60927 R2 4.73855 0.00988 0.00000 -0.10462 -0.10432 4.63424 R3 2.03601 -0.00422 0.00000 -0.00588 -0.00588 2.03013 R4 2.04061 -0.00473 0.00000 -0.00889 -0.00889 2.03172 R5 2.59626 -0.00970 0.00000 0.00012 0.00011 2.59637 R6 2.04988 -0.01106 0.00000 -0.01309 -0.01309 2.03678 R7 4.84650 0.01143 0.00000 -0.13174 -0.13205 4.71445 R8 2.04101 -0.00417 0.00000 -0.00764 -0.00764 2.03338 R9 2.04654 -0.00487 0.00000 -0.01153 -0.01153 2.03502 R10 2.59626 -0.00970 0.00000 0.00012 0.00011 2.59637 R11 2.04654 -0.00487 0.00000 -0.01153 -0.01153 2.03502 R12 2.04101 -0.00417 0.00000 -0.00764 -0.00764 2.03338 R13 2.62206 -0.02069 0.00000 -0.01280 -0.01280 2.60927 R14 2.04988 -0.01106 0.00000 -0.01309 -0.01309 2.03678 R15 2.04061 -0.00473 0.00000 -0.00889 -0.00889 2.03172 R16 2.03601 -0.00422 0.00000 -0.00588 -0.00588 2.03013 A1 1.52816 0.01136 0.00000 0.05769 0.06001 1.58817 A2 2.10139 -0.00038 0.00000 0.01116 0.01144 2.11283 A3 2.08032 -0.00056 0.00000 0.00006 0.00070 2.08101 A4 1.71935 0.00188 0.00000 -0.03504 -0.03674 1.68261 A5 1.79915 -0.01474 0.00000 -0.05482 -0.05572 1.74343 A6 2.03862 0.00143 0.00000 0.00121 -0.00053 2.03809 A7 2.16184 0.00854 0.00000 -0.02851 -0.02953 2.13232 A8 2.05358 -0.00500 0.00000 0.00993 0.00885 2.06243 A9 2.05922 -0.00465 0.00000 0.00827 0.00718 2.06640 A10 1.50692 0.01128 0.00000 0.06378 0.06589 1.57281 A11 2.09266 -0.00044 0.00000 0.01779 0.01833 2.11099 A12 2.07164 -0.00111 0.00000 0.00655 0.00751 2.07915 A13 1.84743 -0.00268 0.00000 -0.06809 -0.07044 1.77699 A14 1.91235 -0.01872 0.00000 -0.10055 -0.10198 1.81037 A15 1.95154 0.00709 0.00000 0.03780 0.03115 1.98269 A16 1.50692 0.01128 0.00000 0.06378 0.06589 1.57281 A17 1.91235 -0.01872 0.00000 -0.10055 -0.10198 1.81037 A18 1.84743 -0.00268 0.00000 -0.06809 -0.07044 1.77699 A19 2.07164 -0.00111 0.00000 0.00655 0.00751 2.07915 A20 2.09266 -0.00044 0.00000 0.01779 0.01833 2.11099 A21 1.95154 0.00709 0.00000 0.03780 0.03115 1.98269 A22 2.16184 0.00854 0.00000 -0.02851 -0.02953 2.13232 A23 2.05922 -0.00465 0.00000 0.00827 0.00718 2.06640 A24 2.05358 -0.00500 0.00000 0.00993 0.00885 2.06243 A25 1.52816 0.01136 0.00000 0.05769 0.06001 1.58817 A26 1.79915 -0.01474 0.00000 -0.05482 -0.05572 1.74343 A27 1.71935 0.00188 0.00000 -0.03504 -0.03674 1.68261 A28 2.08032 -0.00056 0.00000 0.00006 0.00070 2.08101 A29 2.10139 -0.00038 0.00000 0.01116 0.01144 2.11283 A30 2.03862 0.00143 0.00000 0.00121 -0.00053 2.03809 D1 1.67657 -0.02039 0.00000 -0.11960 -0.11908 1.55749 D2 -1.32184 -0.01069 0.00000 -0.03459 -0.03451 -1.35635 D3 -2.88856 -0.01156 0.00000 -0.12592 -0.12514 -3.01370 D4 0.39621 -0.00186 0.00000 -0.04090 -0.04057 0.35564 D5 -0.13218 -0.00982 0.00000 -0.08918 -0.08922 -0.22140 D6 -3.13059 -0.00011 0.00000 -0.00417 -0.00466 -3.13525 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08438 -0.00097 0.00000 -0.00957 -0.00868 -2.09306 D9 2.10106 0.00137 0.00000 0.01852 0.01793 2.11900 D10 -2.10106 -0.00137 0.00000 -0.01852 -0.01793 -2.11900 D11 2.09775 -0.00234 0.00000 -0.02808 -0.02661 2.07113 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08438 0.00097 0.00000 0.00957 0.00868 2.09306 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09775 0.00234 0.00000 0.02808 0.02661 -2.07113 D16 -1.66530 0.02034 0.00000 0.11689 0.11629 -1.54901 D17 2.76443 0.01693 0.00000 0.15694 0.15665 2.92108 D18 0.26053 0.00502 0.00000 0.03807 0.03752 0.29805 D19 1.33268 0.01058 0.00000 0.03174 0.03166 1.36434 D20 -0.52078 0.00718 0.00000 0.07178 0.07202 -0.44875 D21 -3.02468 -0.00474 0.00000 -0.04708 -0.04711 -3.07179 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08049 0.00066 0.00000 0.01809 0.01569 2.09617 D24 -2.09566 -0.00259 0.00000 -0.03096 -0.02885 -2.12452 D25 2.09566 0.00259 0.00000 0.03096 0.02885 2.12452 D26 -2.10703 0.00325 0.00000 0.04905 0.04454 -2.06249 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08049 -0.00066 0.00000 -0.01809 -0.01569 -2.09617 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.10703 -0.00325 0.00000 -0.04905 -0.04454 2.06249 D31 1.66530 -0.02034 0.00000 -0.11689 -0.11629 1.54901 D32 -1.33268 -0.01058 0.00000 -0.03174 -0.03166 -1.36434 D33 -0.26053 -0.00502 0.00000 -0.03807 -0.03752 -0.29805 D34 3.02468 0.00474 0.00000 0.04708 0.04711 3.07179 D35 -2.76443 -0.01693 0.00000 -0.15694 -0.15665 -2.92108 D36 0.52078 -0.00718 0.00000 -0.07178 -0.07202 0.44875 D37 -1.67657 0.02039 0.00000 0.11960 0.11908 -1.55749 D38 0.13218 0.00982 0.00000 0.08918 0.08922 0.22140 D39 2.88856 0.01156 0.00000 0.12592 0.12514 3.01370 D40 1.32184 0.01069 0.00000 0.03459 0.03451 1.35635 D41 3.13059 0.00011 0.00000 0.00417 0.00466 3.13525 D42 -0.39621 0.00186 0.00000 0.04090 0.04057 -0.35564 Item Value Threshold Converged? Maximum Force 0.020693 0.000450 NO RMS Force 0.008982 0.000300 NO Maximum Displacement 0.221448 0.001800 NO RMS Displacement 0.074968 0.001200 NO Predicted change in Energy=-2.611025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.227671 -2.289279 0.138839 2 6 0 -7.810568 -1.049204 0.308992 3 6 0 -7.461233 0.035000 -0.459240 4 6 0 -5.657884 0.611488 1.165421 5 6 0 -6.003229 -0.471440 1.937249 6 6 0 -5.455007 -1.722600 1.735857 7 1 0 -7.593426 -3.150678 0.666414 8 1 0 -8.397299 -0.880346 1.197209 9 1 0 -6.869456 -0.391930 2.573663 10 1 0 -4.594237 -1.822446 1.099439 11 1 0 -5.647472 -2.528602 2.419551 12 1 0 -6.633898 -2.474478 -0.738119 13 1 0 -8.056580 0.931300 -0.454740 14 1 0 -6.931271 -0.125914 -1.382780 15 1 0 -4.758499 0.568670 0.574699 16 1 0 -5.934744 1.609602 1.456851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380764 0.000000 3 C 2.411332 1.373941 0.000000 4 C 3.454353 2.850512 2.494781 0.000000 5 C 2.835150 2.500301 2.850512 1.373941 0.000000 6 C 2.452332 2.835150 3.454353 2.411332 1.380764 7 H 1.074299 2.142684 3.381289 4.260190 3.364828 8 H 2.115010 1.077819 2.111374 3.119451 2.538983 9 H 3.107510 2.538983 3.119451 2.111374 1.077819 10 H 2.841771 3.401103 3.754898 2.657016 2.124242 11 H 2.784951 3.364828 4.260190 3.381289 2.142684 12 H 1.075138 2.124242 2.657016 3.754898 3.401103 13 H 3.378100 2.136868 1.076017 2.912206 3.450441 14 H 2.661452 2.118424 1.076884 2.942551 3.464569 15 H 3.801928 3.464569 2.942551 1.076884 2.118424 16 H 4.313941 3.450441 2.912206 1.076017 2.136868 6 7 8 9 10 6 C 0.000000 7 H 2.784951 0.000000 8 H 3.107510 2.466245 0.000000 9 H 2.115010 3.431096 2.113641 0.000000 10 H 1.075138 3.308602 3.919234 3.065344 0.000000 11 H 1.074299 2.692064 3.431096 2.466245 1.830479 12 H 2.841771 1.830479 3.065344 3.919234 2.821699 13 H 4.313941 4.258409 2.475295 3.511614 4.688968 14 H 3.801928 3.713064 3.061821 3.965858 3.808066 15 H 2.661452 4.677475 3.965858 3.061821 2.453522 16 H 3.378100 5.102576 3.511614 2.475295 3.701845 11 12 13 14 15 11 H 0.000000 12 H 3.308602 0.000000 13 H 5.102576 3.701845 0.000000 14 H 4.677475 2.453522 1.801466 0.000000 15 H 3.713064 3.808066 3.473987 3.005846 0.000000 16 H 4.258409 4.688968 2.935381 3.473987 1.801466 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761916 0.957138 1.226166 2 6 0 -0.406549 0.221867 1.250151 3 6 0 -0.406549 -1.152071 1.247390 4 6 0 -0.406549 -1.152071 -1.247390 5 6 0 -0.406549 0.221867 -1.250151 6 6 0 0.761916 0.957138 -1.226166 7 1 0 0.747547 2.024633 1.346032 8 1 0 -1.334550 0.734831 1.056821 9 1 0 -1.334550 0.734831 -1.056821 10 1 0 1.697996 0.461591 -1.410850 11 1 0 0.747547 2.024633 -1.346032 12 1 0 1.697996 0.461591 1.410850 13 1 0 -1.302394 -1.705915 1.467691 14 1 0 0.498492 -1.676745 1.502923 15 1 0 0.498492 -1.676745 -1.502923 16 1 0 -1.302394 -1.705915 -1.467691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4865359 3.4077780 2.2578235 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8057445204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.008026 Ang= 0.92 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566978752 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003162784 0.011607889 0.013718310 2 6 -0.010173432 -0.013269251 -0.026270409 3 6 -0.003130392 0.000672367 0.003385449 4 6 -0.003270994 0.000627419 0.003258779 5 6 0.029623731 -0.000547034 0.009583396 6 6 -0.016935637 0.005182896 -0.004388631 7 1 0.002893269 0.002002364 0.001323041 8 1 -0.005990513 -0.002714717 -0.008242103 9 1 0.008936314 0.002057039 0.005205678 10 1 -0.001610702 -0.001491667 0.000140413 11 1 -0.002044790 0.000423782 -0.003125724 12 1 0.000438638 -0.000836541 0.001986691 13 1 0.006105386 0.001599167 0.008329676 14 1 0.005233462 0.000471741 0.004453292 15 1 -0.004585860 -0.002667266 -0.004393069 16 1 -0.008651263 -0.003118187 -0.004964789 ------------------------------------------------------------------- Cartesian Forces: Max 0.029623731 RMS 0.008193431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014133696 RMS 0.005740034 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 --- -0.23553 0.00608 0.01461 0.01761 0.01940 Eigenvalues --- 0.02320 0.03567 0.04499 0.05526 0.05687 Eigenvalues --- 0.05800 0.05988 0.06518 0.07266 0.07417 Eigenvalues --- 0.07725 0.07854 0.07872 0.07956 0.08417 Eigenvalues --- 0.08599 0.09697 0.12925 0.15540 0.15556 Eigenvalues --- 0.15737 0.17603 0.32105 0.34420 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34461 0.34597 0.38606 0.39323 0.40638 Eigenvalues --- 0.41635 0.521091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58831 -0.53576 0.17395 0.17395 -0.17363 R10 D35 D17 D36 D20 1 -0.17363 -0.14468 0.14468 -0.14113 0.14113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.17395 -0.00270 -0.23553 2 R2 -0.56919 -0.53576 0.00000 0.00608 3 R3 0.00388 -0.00454 -0.02830 0.01461 4 R4 0.00282 -0.00430 0.00000 0.01761 5 R5 -0.05392 -0.17363 0.00000 0.01940 6 R6 -0.00012 0.02051 0.01543 0.02320 7 R7 0.56949 0.58831 0.00000 0.03567 8 R8 -0.00418 -0.00572 0.00000 0.04499 9 R9 -0.00311 -0.00189 -0.01582 0.05526 10 R10 -0.05392 -0.17363 0.00586 0.05687 11 R11 -0.00311 -0.00189 0.00000 0.05800 12 R12 -0.00418 -0.00572 0.00000 0.05988 13 R13 0.05323 0.17395 0.00089 0.06518 14 R14 -0.00012 0.02051 0.00403 0.07266 15 R15 0.00282 -0.00430 0.00000 0.07417 16 R16 0.00388 -0.00454 0.00000 0.07725 17 A1 0.11012 0.10433 0.00000 0.07854 18 A2 -0.02742 -0.01904 0.00345 0.07872 19 A3 -0.01821 -0.02254 -0.00136 0.07956 20 A4 0.04427 0.00275 -0.00165 0.08417 21 A5 0.00887 0.02592 -0.00094 0.08599 22 A6 -0.01067 -0.00429 0.00000 0.09697 23 A7 -0.00026 -0.04712 0.00000 0.12925 24 A8 -0.00942 0.03082 0.00000 0.15540 25 A9 0.00948 0.01476 0.00716 0.15556 26 A10 -0.10824 -0.11034 0.00823 0.15737 27 A11 0.03842 0.03112 0.00000 0.17603 28 A12 0.02661 0.02924 0.00982 0.32105 29 A13 -0.04586 -0.02385 -0.00320 0.34420 30 A14 -0.01150 0.00412 0.00000 0.34437 31 A15 0.01827 0.00586 0.00000 0.34437 32 A16 -0.10824 -0.11034 -0.00074 0.34438 33 A17 -0.01150 0.00412 0.00000 0.34441 34 A18 -0.04586 -0.02385 0.00000 0.34441 35 A19 0.02661 0.02924 0.00001 0.34445 36 A20 0.03842 0.03112 -0.00294 0.34461 37 A21 0.01827 0.00586 0.00000 0.34597 38 A22 -0.00026 -0.04712 0.00000 0.38606 39 A23 0.00948 0.01476 0.00794 0.39323 40 A24 -0.00942 0.03082 0.00000 0.40638 41 A25 0.11012 0.10433 -0.00648 0.41635 42 A26 0.00887 0.02592 -0.03455 0.52109 43 A27 0.04427 0.00275 0.000001000.00000 44 A28 -0.01821 -0.02254 0.000001000.00000 45 A29 -0.02742 -0.01904 0.000001000.00000 46 A30 -0.01067 -0.00429 0.000001000.00000 47 D1 0.05861 0.06593 0.000001000.00000 48 D2 0.05842 0.07144 0.000001000.00000 49 D3 0.17491 0.13091 0.000001000.00000 50 D4 0.17472 0.13642 0.000001000.00000 51 D5 -0.01254 -0.02098 0.000001000.00000 52 D6 -0.01273 -0.01547 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00571 -0.00211 0.000001000.00000 55 D9 -0.00811 -0.00416 0.000001000.00000 56 D10 0.00811 0.00416 0.000001000.00000 57 D11 0.00240 0.00204 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00571 0.00211 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00240 -0.00204 0.000001000.00000 62 D16 0.06199 0.05310 0.000001000.00000 63 D17 0.17705 0.14468 0.000001000.00000 64 D18 -0.00979 -0.00143 0.000001000.00000 65 D19 0.05981 0.04956 0.000001000.00000 66 D20 0.17487 0.14113 0.000001000.00000 67 D21 -0.01196 -0.00497 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00468 -0.00030 0.000001000.00000 70 D24 -0.00679 -0.00165 0.000001000.00000 71 D25 0.00679 0.00165 0.000001000.00000 72 D26 0.00211 0.00135 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00468 0.00030 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00211 -0.00135 0.000001000.00000 77 D31 -0.06199 -0.05310 0.000001000.00000 78 D32 -0.05981 -0.04956 0.000001000.00000 79 D33 0.00979 0.00143 0.000001000.00000 80 D34 0.01196 0.00497 0.000001000.00000 81 D35 -0.17705 -0.14468 0.000001000.00000 82 D36 -0.17487 -0.14113 0.000001000.00000 83 D37 -0.05861 -0.06593 0.000001000.00000 84 D38 0.01254 0.02098 0.000001000.00000 85 D39 -0.17491 -0.13091 0.000001000.00000 86 D40 -0.05842 -0.07144 0.000001000.00000 87 D41 0.01273 0.01547 0.000001000.00000 88 D42 -0.17472 -0.13642 0.000001000.00000 RFO step: Lambda0=3.097805517D-05 Lambda=-2.96489454D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06685875 RMS(Int)= 0.00229339 Iteration 2 RMS(Cart)= 0.00300990 RMS(Int)= 0.00081255 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00081254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081254 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60927 -0.01080 0.00000 -0.00409 -0.00408 2.60519 R2 4.63424 0.00164 0.00000 -0.15300 -0.15287 4.48136 R3 2.03013 -0.00194 0.00000 -0.00295 -0.00295 2.02718 R4 2.03172 -0.00123 0.00000 -0.00129 -0.00129 2.03042 R5 2.59637 -0.00479 0.00000 -0.00239 -0.00239 2.59398 R6 2.03678 -0.00396 0.00000 -0.00095 -0.00095 2.03583 R7 4.71445 0.00038 0.00000 -0.16195 -0.16208 4.55237 R8 2.03338 -0.00201 0.00000 -0.00452 -0.00452 2.02886 R9 2.03502 -0.00131 0.00000 -0.00304 -0.00304 2.03198 R10 2.59637 -0.00479 0.00000 -0.00239 -0.00239 2.59398 R11 2.03502 -0.00131 0.00000 -0.00304 -0.00304 2.03198 R12 2.03338 -0.00201 0.00000 -0.00452 -0.00452 2.02886 R13 2.60927 -0.01080 0.00000 -0.00409 -0.00408 2.60519 R14 2.03678 -0.00396 0.00000 -0.00095 -0.00095 2.03583 R15 2.03172 -0.00123 0.00000 -0.00129 -0.00129 2.03042 R16 2.03013 -0.00194 0.00000 -0.00295 -0.00295 2.02718 A1 1.58817 0.00756 0.00000 0.05560 0.05568 1.64384 A2 2.11283 -0.00066 0.00000 0.00122 0.00094 2.11378 A3 2.08101 0.00028 0.00000 0.00286 0.00375 2.08477 A4 1.68261 0.00231 0.00000 -0.00646 -0.00673 1.67587 A5 1.74343 -0.01033 0.00000 -0.05465 -0.05487 1.68855 A6 2.03809 0.00043 0.00000 -0.00266 -0.00330 2.03479 A7 2.13232 0.00764 0.00000 -0.00398 -0.00445 2.12787 A8 2.06243 -0.00440 0.00000 -0.00189 -0.00234 2.06008 A9 2.06640 -0.00434 0.00000 -0.00498 -0.00542 2.06099 A10 1.57281 0.00777 0.00000 0.05757 0.05764 1.63044 A11 2.11099 -0.00080 0.00000 0.00257 0.00292 2.11391 A12 2.07915 -0.00012 0.00000 0.00581 0.00690 2.08605 A13 1.77699 -0.00131 0.00000 -0.04120 -0.04167 1.73532 A14 1.81037 -0.01299 0.00000 -0.08777 -0.08819 1.72218 A15 1.98269 0.00381 0.00000 0.02485 0.02130 2.00399 A16 1.57281 0.00777 0.00000 0.05757 0.05764 1.63044 A17 1.81037 -0.01299 0.00000 -0.08777 -0.08819 1.72218 A18 1.77699 -0.00131 0.00000 -0.04120 -0.04167 1.73532 A19 2.07915 -0.00012 0.00000 0.00581 0.00690 2.08605 A20 2.11099 -0.00080 0.00000 0.00257 0.00292 2.11391 A21 1.98269 0.00381 0.00000 0.02485 0.02130 2.00399 A22 2.13232 0.00764 0.00000 -0.00398 -0.00445 2.12787 A23 2.06640 -0.00434 0.00000 -0.00498 -0.00542 2.06099 A24 2.06243 -0.00440 0.00000 -0.00189 -0.00234 2.06008 A25 1.58817 0.00756 0.00000 0.05560 0.05568 1.64384 A26 1.74343 -0.01033 0.00000 -0.05465 -0.05487 1.68855 A27 1.68261 0.00231 0.00000 -0.00646 -0.00673 1.67587 A28 2.08101 0.00028 0.00000 0.00286 0.00375 2.08477 A29 2.11283 -0.00066 0.00000 0.00122 0.00094 2.11378 A30 2.03809 0.00043 0.00000 -0.00266 -0.00330 2.03479 D1 1.55749 -0.01413 0.00000 -0.10292 -0.10296 1.45454 D2 -1.35635 -0.00793 0.00000 -0.04709 -0.04708 -1.40343 D3 -3.01370 -0.00688 0.00000 -0.07640 -0.07638 -3.09008 D4 0.35564 -0.00068 0.00000 -0.02057 -0.02050 0.33514 D5 -0.22140 -0.00660 0.00000 -0.07225 -0.07238 -0.29378 D6 -3.13525 -0.00040 0.00000 -0.01642 -0.01650 3.13143 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09306 -0.00064 0.00000 -0.00808 -0.00718 -2.10024 D9 2.11900 0.00062 0.00000 0.00856 0.00882 2.12782 D10 -2.11900 -0.00062 0.00000 -0.00856 -0.00882 -2.12782 D11 2.07113 -0.00126 0.00000 -0.01665 -0.01600 2.05513 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09306 0.00064 0.00000 0.00808 0.00718 2.10024 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.07113 0.00126 0.00000 0.01665 0.01600 -2.05513 D16 -1.54901 0.01394 0.00000 0.10185 0.10186 -1.44715 D17 2.92108 0.01080 0.00000 0.11432 0.11445 3.03553 D18 0.29805 0.00341 0.00000 0.03470 0.03454 0.33259 D19 1.36434 0.00772 0.00000 0.04629 0.04634 1.41068 D20 -0.44875 0.00458 0.00000 0.05876 0.05893 -0.38983 D21 -3.07179 -0.00281 0.00000 -0.02086 -0.02098 -3.09277 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09617 0.00020 0.00000 0.00972 0.00801 2.10418 D24 -2.12452 -0.00092 0.00000 -0.01145 -0.01046 -2.13498 D25 2.12452 0.00092 0.00000 0.01145 0.01046 2.13498 D26 -2.06249 0.00113 0.00000 0.02117 0.01847 -2.04403 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09617 -0.00020 0.00000 -0.00972 -0.00801 -2.10418 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06249 -0.00113 0.00000 -0.02117 -0.01847 2.04403 D31 1.54901 -0.01394 0.00000 -0.10185 -0.10186 1.44715 D32 -1.36434 -0.00772 0.00000 -0.04629 -0.04634 -1.41068 D33 -0.29805 -0.00341 0.00000 -0.03470 -0.03454 -0.33259 D34 3.07179 0.00281 0.00000 0.02086 0.02098 3.09277 D35 -2.92108 -0.01080 0.00000 -0.11432 -0.11445 -3.03553 D36 0.44875 -0.00458 0.00000 -0.05876 -0.05893 0.38983 D37 -1.55749 0.01413 0.00000 0.10292 0.10296 -1.45454 D38 0.22140 0.00660 0.00000 0.07225 0.07238 0.29378 D39 3.01370 0.00688 0.00000 0.07640 0.07638 3.09008 D40 1.35635 0.00793 0.00000 0.04709 0.04708 1.40343 D41 3.13525 0.00040 0.00000 0.01642 0.01650 -3.13143 D42 -0.35564 0.00068 0.00000 0.02057 0.02050 -0.33514 Item Value Threshold Converged? Maximum Force 0.014134 0.000450 NO RMS Force 0.005740 0.000300 NO Maximum Displacement 0.200346 0.001800 NO RMS Displacement 0.066986 0.001200 NO Predicted change in Energy=-1.552733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.201445 -2.277340 0.167603 2 6 0 -7.836599 -1.059506 0.285984 3 6 0 -7.433053 0.041818 -0.427086 4 6 0 -5.691703 0.598487 1.141720 5 6 0 -5.976954 -0.465021 1.961364 6 6 0 -5.487257 -1.729354 1.711938 7 1 0 -7.556390 -3.141204 0.695351 8 1 0 -8.482593 -0.905703 1.134303 9 1 0 -6.797921 -0.367153 2.652047 10 1 0 -4.662686 -1.852254 1.034127 11 1 0 -5.679547 -2.541222 2.386224 12 1 0 -6.559369 -2.458579 -0.674621 13 1 0 -7.993892 0.956890 -0.399274 14 1 0 -6.825252 -0.088574 -1.304465 15 1 0 -4.849478 0.543034 0.475537 16 1 0 -5.998335 1.594823 1.398550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378606 0.000000 3 C 2.405367 1.372674 0.000000 4 C 3.390959 2.842852 2.409011 0.000000 5 C 2.828684 2.572662 2.842852 1.372674 0.000000 6 C 2.371434 2.828684 3.390959 2.405367 1.378606 7 H 1.072738 2.139992 3.377382 4.202570 3.355497 8 H 2.111217 1.077316 2.106483 3.170443 2.675156 9 H 3.159763 2.675156 3.170443 2.106483 1.077316 10 H 2.716037 3.355874 3.660272 2.660184 2.124025 11 H 2.703347 3.355497 4.202570 3.377382 2.139992 12 H 1.074453 2.124025 2.660184 3.660272 3.355874 13 H 3.377804 2.135456 1.073624 2.793419 3.415037 14 H 2.664432 2.120156 1.075276 2.782231 3.395138 15 H 3.685252 3.395138 2.782231 1.075276 2.120156 16 H 4.237493 3.415037 2.793419 1.073624 2.135456 6 7 8 9 10 6 C 0.000000 7 H 2.703347 0.000000 8 H 3.159763 2.459268 0.000000 9 H 2.111217 3.478404 2.330601 0.000000 10 H 1.074453 3.185857 3.936710 3.063073 0.000000 11 H 1.072738 2.596453 3.478404 2.459268 1.826705 12 H 2.716037 1.826705 3.063073 3.936710 2.623901 13 H 4.237493 4.264269 2.461695 3.534685 4.587250 14 H 3.685252 3.721878 3.059750 3.966402 3.640916 15 H 2.664432 4.577041 3.966402 3.059750 2.466641 16 H 3.377804 5.035075 3.534685 2.461695 3.714713 11 12 13 14 15 11 H 0.000000 12 H 3.185857 0.000000 13 H 5.035075 3.714713 0.000000 14 H 4.577041 2.466641 1.810548 0.000000 15 H 3.721878 3.640916 3.289971 2.733317 0.000000 16 H 4.264269 4.587250 2.760684 3.289971 1.810548 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756384 0.957325 1.185717 2 6 0 -0.404854 0.221148 1.286331 3 6 0 -0.404854 -1.149085 1.204505 4 6 0 -0.404854 -1.149085 -1.204505 5 6 0 -0.404854 0.221148 -1.286331 6 6 0 0.756384 0.957325 -1.185717 7 1 0 0.747857 2.024113 1.298226 8 1 0 -1.343151 0.736474 1.165300 9 1 0 -1.343151 0.736474 -1.165300 10 1 0 1.704614 0.468067 -1.311951 11 1 0 0.747857 2.024113 -1.298226 12 1 0 1.704614 0.468067 1.311951 13 1 0 -1.299844 -1.715428 1.380342 14 1 0 0.510468 -1.689557 1.366659 15 1 0 0.510468 -1.689557 -1.366659 16 1 0 -1.299844 -1.715428 -1.380342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4930432 3.5074016 2.3039188 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0576667975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.41D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001055 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582593081 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005952828 0.007868371 0.013730990 2 6 -0.005507397 -0.008041498 -0.019489741 3 6 0.001172355 0.002317046 0.006175411 4 6 -0.006640814 -0.000180641 -0.000863579 5 6 0.021283421 0.000522897 0.004646471 6 6 -0.015823930 0.000906853 -0.005887986 7 1 0.000564551 0.000691711 0.000143946 8 1 -0.004747784 -0.002209270 -0.006173358 9 1 0.006763844 0.001470727 0.004197624 10 1 -0.000471827 -0.000970306 0.000582682 11 1 -0.000392016 0.000385918 -0.000717839 12 1 -0.000203189 -0.000884428 0.000824702 13 1 0.002773878 0.000799120 0.004716739 14 1 0.002628342 0.000300844 0.002443942 15 1 -0.002519737 -0.001344876 -0.002194032 16 1 -0.004832524 -0.001632468 -0.002135972 ------------------------------------------------------------------- Cartesian Forces: Max 0.021283421 RMS 0.006181356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010380579 RMS 0.003937939 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 --- -0.23499 0.00599 0.01407 0.01696 0.01960 Eigenvalues --- 0.02313 0.03701 0.04732 0.05512 0.05801 Eigenvalues --- 0.05823 0.06114 0.06675 0.07125 0.07452 Eigenvalues --- 0.07687 0.07864 0.07877 0.07986 0.08666 Eigenvalues --- 0.08844 0.09273 0.13567 0.15330 0.15378 Eigenvalues --- 0.15717 0.17961 0.31960 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34462 0.34597 0.38567 0.39225 0.40604 Eigenvalues --- 0.41625 0.517901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.59171 -0.53859 0.17366 0.17366 -0.17337 R10 D35 D17 D36 D20 1 -0.17337 -0.14256 0.14256 -0.14046 0.14046 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05357 0.17366 -0.00130 -0.23499 2 R2 -0.57020 -0.53859 0.00000 0.00599 3 R3 0.00405 -0.00455 -0.02342 0.01407 4 R4 0.00298 -0.00432 0.00000 0.01696 5 R5 -0.05352 -0.17337 0.00000 0.01960 6 R6 0.00001 0.02054 0.01021 0.02313 7 R7 0.57028 0.59171 0.00000 0.03701 8 R8 -0.00403 -0.00570 0.00000 0.04732 9 R9 -0.00296 -0.00189 -0.00407 0.05512 10 R10 -0.05352 -0.17337 0.00000 0.05801 11 R11 -0.00296 -0.00189 0.01057 0.05823 12 R12 -0.00403 -0.00570 0.00000 0.06114 13 R13 0.05357 0.17366 0.00135 0.06675 14 R14 0.00001 0.02054 -0.00265 0.07125 15 R15 0.00298 -0.00432 0.00000 0.07452 16 R16 0.00405 -0.00455 0.00000 0.07687 17 A1 0.10858 0.10378 -0.00066 0.07864 18 A2 -0.03020 -0.02075 0.00000 0.07877 19 A3 -0.01667 -0.02103 -0.00011 0.07986 20 A4 0.04581 0.00378 -0.00067 0.08666 21 A5 0.00953 0.02532 -0.00020 0.08844 22 A6 -0.00889 -0.00348 0.00000 0.09273 23 A7 0.00000 -0.04568 0.00000 0.13567 24 A8 -0.00913 0.02982 0.00000 0.15330 25 A9 0.00915 0.01406 0.00252 0.15378 26 A10 -0.10853 -0.10523 -0.00688 0.15717 27 A11 0.03645 0.02821 0.00000 0.17961 28 A12 0.02080 0.02401 0.00712 0.31960 29 A13 -0.04592 -0.02664 -0.00105 0.34422 30 A14 -0.00976 0.00420 0.00000 0.34437 31 A15 0.01306 0.00299 0.00000 0.34437 32 A16 -0.10853 -0.10523 -0.00030 0.34438 33 A17 -0.00976 0.00420 0.00000 0.34441 34 A18 -0.04592 -0.02664 0.00000 0.34441 35 A19 0.02080 0.02401 -0.00020 0.34445 36 A20 0.03645 0.02821 -0.00120 0.34462 37 A21 0.01306 0.00299 0.00000 0.34597 38 A22 0.00000 -0.04568 0.00000 0.38567 39 A23 0.00915 0.01406 0.00640 0.39225 40 A24 -0.00913 0.02982 0.00000 0.40604 41 A25 0.10858 0.10378 -0.00261 0.41625 42 A26 0.00953 0.02532 -0.02043 0.51790 43 A27 0.04581 0.00378 0.000001000.00000 44 A28 -0.01667 -0.02103 0.000001000.00000 45 A29 -0.03020 -0.02075 0.000001000.00000 46 A30 -0.00889 -0.00348 0.000001000.00000 47 D1 0.05983 0.06565 0.000001000.00000 48 D2 0.05835 0.07019 0.000001000.00000 49 D3 0.17642 0.13126 0.000001000.00000 50 D4 0.17494 0.13580 0.000001000.00000 51 D5 -0.01202 -0.02096 0.000001000.00000 52 D6 -0.01350 -0.01643 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00402 -0.00115 0.000001000.00000 55 D9 -0.00531 -0.00290 0.000001000.00000 56 D10 0.00531 0.00290 0.000001000.00000 57 D11 0.00130 0.00175 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00402 0.00115 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00130 -0.00175 0.000001000.00000 62 D16 0.05986 0.04998 0.000001000.00000 63 D17 0.17572 0.14256 0.000001000.00000 64 D18 -0.01192 -0.00303 0.000001000.00000 65 D19 0.05850 0.04788 0.000001000.00000 66 D20 0.17435 0.14046 0.000001000.00000 67 D21 -0.01329 -0.00513 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00331 0.00291 0.000001000.00000 70 D24 -0.00401 0.00031 0.000001000.00000 71 D25 0.00401 -0.00031 0.000001000.00000 72 D26 0.00070 0.00260 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00331 -0.00291 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00070 -0.00260 0.000001000.00000 77 D31 -0.05986 -0.04998 0.000001000.00000 78 D32 -0.05850 -0.04788 0.000001000.00000 79 D33 0.01192 0.00303 0.000001000.00000 80 D34 0.01329 0.00513 0.000001000.00000 81 D35 -0.17572 -0.14256 0.000001000.00000 82 D36 -0.17435 -0.14046 0.000001000.00000 83 D37 -0.05983 -0.06565 0.000001000.00000 84 D38 0.01202 0.02096 0.000001000.00000 85 D39 -0.17642 -0.13126 0.000001000.00000 86 D40 -0.05835 -0.07019 0.000001000.00000 87 D41 0.01350 0.01643 0.000001000.00000 88 D42 -0.17494 -0.13580 0.000001000.00000 RFO step: Lambda0=7.142384796D-06 Lambda=-2.10529800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06276715 RMS(Int)= 0.00196755 Iteration 2 RMS(Cart)= 0.00279912 RMS(Int)= 0.00049367 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00049366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049366 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60519 -0.00525 0.00000 0.00021 0.00022 2.60540 R2 4.48136 -0.00159 0.00000 -0.16848 -0.16845 4.31291 R3 2.02718 -0.00067 0.00000 -0.00067 -0.00067 2.02651 R4 2.03042 -0.00062 0.00000 -0.00068 -0.00068 2.02974 R5 2.59398 -0.00238 0.00000 -0.00019 -0.00020 2.59378 R6 2.03583 -0.00233 0.00000 0.00027 0.00027 2.03610 R7 4.55237 -0.00205 0.00000 -0.17481 -0.17484 4.37753 R8 2.02886 -0.00065 0.00000 -0.00160 -0.00160 2.02725 R9 2.03198 -0.00054 0.00000 -0.00153 -0.00153 2.03045 R10 2.59398 -0.00238 0.00000 -0.00019 -0.00020 2.59378 R11 2.03198 -0.00054 0.00000 -0.00153 -0.00153 2.03045 R12 2.02886 -0.00065 0.00000 -0.00160 -0.00160 2.02725 R13 2.60519 -0.00525 0.00000 0.00021 0.00022 2.60540 R14 2.03583 -0.00233 0.00000 0.00027 0.00027 2.03610 R15 2.03042 -0.00062 0.00000 -0.00068 -0.00068 2.02974 R16 2.02718 -0.00067 0.00000 -0.00067 -0.00067 2.02651 A1 1.64384 0.00530 0.00000 0.05437 0.05401 1.69785 A2 2.11378 -0.00077 0.00000 -0.00245 -0.00339 2.11038 A3 2.08477 0.00030 0.00000 0.00080 0.00155 2.08632 A4 1.67587 0.00285 0.00000 0.01358 0.01358 1.68945 A5 1.68855 -0.00722 0.00000 -0.04956 -0.04953 1.63903 A6 2.03479 0.00008 0.00000 -0.00522 -0.00526 2.02953 A7 2.12787 0.00484 0.00000 -0.00343 -0.00379 2.12407 A8 2.06008 -0.00306 0.00000 -0.00393 -0.00415 2.05593 A9 2.06099 -0.00267 0.00000 -0.00304 -0.00329 2.05770 A10 1.63044 0.00531 0.00000 0.05579 0.05543 1.68587 A11 2.11391 -0.00074 0.00000 -0.00166 -0.00166 2.11225 A12 2.08605 0.00012 0.00000 0.00326 0.00439 2.09043 A13 1.73532 0.00035 0.00000 -0.01672 -0.01678 1.71853 A14 1.72218 -0.00895 0.00000 -0.07632 -0.07634 1.64584 A15 2.00399 0.00183 0.00000 0.01247 0.01089 2.01488 A16 1.63044 0.00531 0.00000 0.05579 0.05543 1.68587 A17 1.72218 -0.00895 0.00000 -0.07632 -0.07634 1.64584 A18 1.73532 0.00035 0.00000 -0.01672 -0.01678 1.71853 A19 2.08605 0.00012 0.00000 0.00326 0.00439 2.09043 A20 2.11391 -0.00074 0.00000 -0.00166 -0.00166 2.11225 A21 2.00399 0.00183 0.00000 0.01247 0.01089 2.01488 A22 2.12787 0.00484 0.00000 -0.00343 -0.00379 2.12407 A23 2.06099 -0.00267 0.00000 -0.00304 -0.00329 2.05770 A24 2.06008 -0.00306 0.00000 -0.00393 -0.00415 2.05593 A25 1.64384 0.00530 0.00000 0.05437 0.05401 1.69785 A26 1.68855 -0.00722 0.00000 -0.04956 -0.04953 1.63903 A27 1.67587 0.00285 0.00000 0.01358 0.01358 1.68945 A28 2.08477 0.00030 0.00000 0.00080 0.00155 2.08632 A29 2.11378 -0.00077 0.00000 -0.00245 -0.00339 2.11038 A30 2.03479 0.00008 0.00000 -0.00522 -0.00526 2.02953 D1 1.45454 -0.01038 0.00000 -0.10029 -0.10038 1.35415 D2 -1.40343 -0.00629 0.00000 -0.05774 -0.05778 -1.46121 D3 -3.09008 -0.00384 0.00000 -0.05072 -0.05085 -3.14092 D4 0.33514 0.00025 0.00000 -0.00818 -0.00824 0.32690 D5 -0.29378 -0.00515 0.00000 -0.07475 -0.07483 -0.36861 D6 3.13143 -0.00106 0.00000 -0.03220 -0.03222 3.09921 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10024 -0.00014 0.00000 -0.00296 -0.00213 -2.10236 D9 2.12782 0.00055 0.00000 0.00880 0.00968 2.13750 D10 -2.12782 -0.00055 0.00000 -0.00880 -0.00968 -2.13750 D11 2.05513 -0.00069 0.00000 -0.01177 -0.01181 2.04332 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10024 0.00014 0.00000 0.00296 0.00213 2.10236 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05513 0.00069 0.00000 0.01177 0.01181 -2.04332 D16 -1.44715 0.01032 0.00000 0.09945 0.09951 -1.34764 D17 3.03553 0.00669 0.00000 0.08424 0.08436 3.11989 D18 0.33259 0.00308 0.00000 0.04425 0.04425 0.37684 D19 1.41068 0.00617 0.00000 0.05674 0.05673 1.46741 D20 -0.38983 0.00254 0.00000 0.04153 0.04158 -0.34825 D21 -3.09277 -0.00107 0.00000 0.00154 0.00146 -3.09130 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10418 -0.00017 0.00000 0.00302 0.00177 2.10595 D24 -2.13498 -0.00054 0.00000 -0.00843 -0.00831 -2.14329 D25 2.13498 0.00054 0.00000 0.00843 0.00831 2.14329 D26 -2.04403 0.00037 0.00000 0.01145 0.01007 -2.03395 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10418 0.00017 0.00000 -0.00302 -0.00177 -2.10595 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04403 -0.00037 0.00000 -0.01145 -0.01007 2.03395 D31 1.44715 -0.01032 0.00000 -0.09945 -0.09951 1.34764 D32 -1.41068 -0.00617 0.00000 -0.05674 -0.05673 -1.46741 D33 -0.33259 -0.00308 0.00000 -0.04425 -0.04425 -0.37684 D34 3.09277 0.00107 0.00000 -0.00154 -0.00146 3.09130 D35 -3.03553 -0.00669 0.00000 -0.08424 -0.08436 -3.11989 D36 0.38983 -0.00254 0.00000 -0.04153 -0.04158 0.34825 D37 -1.45454 0.01038 0.00000 0.10029 0.10038 -1.35415 D38 0.29378 0.00515 0.00000 0.07475 0.07483 0.36861 D39 3.09008 0.00384 0.00000 0.05072 0.05085 3.14092 D40 1.40343 0.00629 0.00000 0.05774 0.05778 1.46121 D41 -3.13143 0.00106 0.00000 0.03220 0.03222 -3.09921 D42 -0.33514 -0.00025 0.00000 0.00818 0.00824 -0.32690 Item Value Threshold Converged? Maximum Force 0.010381 0.000450 NO RMS Force 0.003938 0.000300 NO Maximum Displacement 0.178523 0.001800 NO RMS Displacement 0.062733 0.001200 NO Predicted change in Energy=-1.069442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.172372 -2.265438 0.199549 2 6 0 -7.852307 -1.067612 0.260971 3 6 0 -7.402215 0.051627 -0.393758 4 6 0 -5.727746 0.586916 1.114795 5 6 0 -5.949989 -0.459486 1.974795 6 6 0 -5.522617 -1.738050 1.685835 7 1 0 -7.535801 -3.132377 0.715632 8 1 0 -8.561252 -0.932733 1.061046 9 1 0 -6.716381 -0.342971 2.723116 10 1 0 -4.732500 -1.883841 0.972999 11 1 0 -5.702517 -2.546319 2.367262 12 1 0 -6.488123 -2.445073 -0.608665 13 1 0 -7.950387 0.972947 -0.354698 14 1 0 -6.730782 -0.051090 -1.226285 15 1 0 -4.939857 0.521427 0.387183 16 1 0 -6.047625 1.581215 1.359526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378721 0.000000 3 C 2.402838 1.372570 0.000000 4 C 3.325739 2.824931 2.316487 0.000000 5 C 2.811971 2.631696 2.824931 1.372570 0.000000 6 C 2.282296 2.811971 3.325739 2.402838 1.378721 7 H 1.072383 2.137790 3.374384 4.154699 3.353302 8 H 2.108854 1.077458 2.104468 3.215739 2.806705 9 H 3.205027 2.806705 3.215739 2.104468 1.077458 10 H 2.587821 3.302485 3.569516 2.667444 2.124773 11 H 2.634074 3.353302 4.154699 3.374384 2.137790 12 H 1.074093 2.124773 2.667444 3.569516 3.302485 13 H 3.376334 2.133670 1.072776 2.692315 3.388213 14 H 2.670457 2.122043 1.074465 2.625602 3.320141 15 H 3.575744 3.320141 2.625602 1.074465 2.122043 16 H 4.172211 3.388213 2.692315 1.072776 2.133670 6 7 8 9 10 6 C 0.000000 7 H 2.634074 0.000000 8 H 3.205027 2.451386 0.000000 9 H 2.108854 3.533019 2.552224 0.000000 10 H 1.074093 3.079541 3.946099 3.061531 0.000000 11 H 1.072383 2.536193 3.533019 2.451386 1.823123 12 H 2.587821 1.823123 3.061531 3.946099 2.428756 13 H 4.172211 4.262765 2.451347 3.567541 4.503200 14 H 3.575744 3.730071 3.059379 3.960198 3.491269 15 H 2.670457 4.494116 3.960198 3.059379 2.484249 16 H 3.376334 4.984698 3.567541 2.451347 3.726335 11 12 13 14 15 11 H 0.000000 12 H 3.079541 0.000000 13 H 4.984698 3.726335 0.000000 14 H 4.494116 2.484249 1.815421 0.000000 15 H 3.730071 3.491269 3.133296 2.477593 0.000000 16 H 4.262765 4.503200 2.632310 3.133296 1.815421 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196057 1.202241 1.141148 2 6 0 -0.453089 -0.001487 1.315848 3 6 0 0.196057 -1.200536 1.158243 4 6 0 0.196057 -1.200536 -1.158243 5 6 0 -0.453089 -0.001487 -1.315848 6 6 0 0.196057 1.202241 -1.141148 7 1 0 -0.323327 2.131827 1.268096 8 1 0 -1.529814 -0.002094 1.276112 9 1 0 -1.529814 -0.002094 -1.276112 10 1 0 1.266917 1.241874 -1.214378 11 1 0 -0.323327 2.131827 -1.268096 12 1 0 1.266917 1.241874 1.214378 13 1 0 -0.314613 -2.130659 1.316155 14 1 0 1.266686 -1.242255 1.238796 15 1 0 1.266686 -1.242255 -1.238796 16 1 0 -0.314613 -2.130659 -1.316155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5053637 3.6241289 2.3517347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4640911638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968452 0.000000 0.000000 -0.249198 Ang= -28.86 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593101803 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007097549 0.005028485 0.012755018 2 6 -0.003408430 -0.004253789 -0.014426847 3 6 0.002236550 0.002330757 0.007035154 4 6 -0.007502730 -0.000782662 -0.001739096 5 6 0.015156992 0.001681140 0.002298994 6 6 -0.014007897 -0.001718430 -0.006259166 7 1 -0.000599934 -0.000052422 -0.000801538 8 1 -0.003440795 -0.001682204 -0.005126417 9 1 0.005543260 0.001189788 0.002967440 10 1 0.000750418 -0.000366804 0.001365881 11 1 0.000799148 0.000394832 0.000458914 12 1 -0.001197186 -0.000989407 -0.000388742 13 1 0.000739561 0.000228679 0.001912992 14 1 0.000303173 -0.000056903 0.000599400 15 1 -0.000558958 -0.000332506 -0.000177306 16 1 -0.001910720 -0.000618554 -0.000474682 ------------------------------------------------------------------- Cartesian Forces: Max 0.015156992 RMS 0.004938606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007336325 RMS 0.002638919 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 --- -0.23464 0.00594 0.01513 0.01613 0.01975 Eigenvalues --- 0.02306 0.03824 0.04971 0.05383 0.05812 Eigenvalues --- 0.06151 0.06175 0.06615 0.06872 0.07141 Eigenvalues --- 0.07893 0.07954 0.07999 0.08116 0.08894 Eigenvalues --- 0.08948 0.09085 0.14285 0.15154 0.15196 Eigenvalues --- 0.15832 0.18356 0.31814 0.34423 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34463 0.34597 0.38511 0.39146 0.40583 Eigenvalues --- 0.41598 0.516171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58883 -0.54749 0.17331 0.17331 -0.17288 R10 D35 D17 D36 D20 1 -0.17288 -0.14300 0.14300 -0.14068 0.14068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05370 0.17331 0.00109 -0.23464 2 R2 -0.57045 -0.54749 0.00000 0.00594 3 R3 0.00419 -0.00457 -0.01678 0.01513 4 R4 0.00311 -0.00434 0.00000 0.01613 5 R5 -0.05310 -0.17288 0.00000 0.01975 6 R6 0.00010 0.02064 0.00643 0.02306 7 R7 0.57271 0.58883 0.00000 0.03824 8 R8 -0.00390 -0.00574 0.00000 0.04971 9 R9 -0.00284 -0.00193 -0.00130 0.05383 10 R10 -0.05310 -0.17288 0.00000 0.05812 11 R11 -0.00284 -0.00193 -0.00613 0.06151 12 R12 -0.00390 -0.00574 0.00000 0.06175 13 R13 0.05370 0.17331 0.00057 0.06615 14 R14 0.00010 0.02064 -0.00167 0.06872 15 R15 0.00311 -0.00434 0.00000 0.07141 16 R16 0.00419 -0.00457 0.00000 0.07893 17 A1 0.10722 0.10504 -0.00017 0.07954 18 A2 -0.03520 -0.02426 0.00000 0.07999 19 A3 -0.01635 -0.02045 0.00072 0.08116 20 A4 0.04758 0.00535 0.00000 0.08894 21 A5 0.01035 0.02324 0.00036 0.08948 22 A6 -0.00833 -0.00389 -0.00007 0.09085 23 A7 0.00022 -0.04417 0.00000 0.14285 24 A8 -0.00854 0.02892 0.00000 0.15154 25 A9 0.00865 0.01292 0.00105 0.15196 26 A10 -0.10928 -0.09892 -0.00540 0.15832 27 A11 0.03729 0.02760 0.00000 0.18356 28 A12 0.01670 0.02085 0.00499 0.31814 29 A13 -0.04627 -0.03049 -0.00030 0.34423 30 A14 -0.00768 0.00189 0.00000 0.34437 31 A15 0.00967 0.00161 0.00000 0.34437 32 A16 -0.10928 -0.09892 -0.00012 0.34438 33 A17 -0.00768 0.00189 0.00000 0.34441 34 A18 -0.04627 -0.03049 0.00000 0.34441 35 A19 0.01670 0.02085 -0.00022 0.34445 36 A20 0.03729 0.02760 -0.00034 0.34463 37 A21 0.00967 0.00161 0.00000 0.34597 38 A22 0.00022 -0.04417 0.00000 0.38511 39 A23 0.00865 0.01292 0.00539 0.39146 40 A24 -0.00854 0.02892 0.00000 0.40583 41 A25 0.10722 0.10504 0.00014 0.41598 42 A26 0.01035 0.02324 -0.01269 0.51617 43 A27 0.04758 0.00535 0.000001000.00000 44 A28 -0.01635 -0.02045 0.000001000.00000 45 A29 -0.03520 -0.02426 0.000001000.00000 46 A30 -0.00833 -0.00389 0.000001000.00000 47 D1 0.06084 0.06162 0.000001000.00000 48 D2 0.05816 0.06678 0.000001000.00000 49 D3 0.17721 0.12902 0.000001000.00000 50 D4 0.17454 0.13418 0.000001000.00000 51 D5 -0.01129 -0.02342 0.000001000.00000 52 D6 -0.01397 -0.01826 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00183 0.00026 0.000001000.00000 55 D9 -0.00166 -0.00044 0.000001000.00000 56 D10 0.00166 0.00044 0.000001000.00000 57 D11 -0.00017 0.00070 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00183 -0.00026 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00017 -0.00070 0.000001000.00000 62 D16 0.05701 0.04975 0.000001000.00000 63 D17 0.17329 0.14300 0.000001000.00000 64 D18 -0.01376 -0.00279 0.000001000.00000 65 D19 0.05662 0.04743 0.000001000.00000 66 D20 0.17289 0.14068 0.000001000.00000 67 D21 -0.01416 -0.00511 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00141 0.00615 0.000001000.00000 70 D24 -0.00040 0.00336 0.000001000.00000 71 D25 0.00040 -0.00336 0.000001000.00000 72 D26 -0.00100 0.00279 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00141 -0.00615 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00100 -0.00279 0.000001000.00000 77 D31 -0.05701 -0.04975 0.000001000.00000 78 D32 -0.05662 -0.04743 0.000001000.00000 79 D33 0.01376 0.00279 0.000001000.00000 80 D34 0.01416 0.00511 0.000001000.00000 81 D35 -0.17329 -0.14300 0.000001000.00000 82 D36 -0.17289 -0.14068 0.000001000.00000 83 D37 -0.06084 -0.06162 0.000001000.00000 84 D38 0.01129 0.02342 0.000001000.00000 85 D39 -0.17721 -0.12902 0.000001000.00000 86 D40 -0.05816 -0.06678 0.000001000.00000 87 D41 0.01397 0.01826 0.000001000.00000 88 D42 -0.17454 -0.13418 0.000001000.00000 RFO step: Lambda0=5.038035210D-06 Lambda=-1.25463886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.05872364 RMS(Int)= 0.00200836 Iteration 2 RMS(Cart)= 0.00290363 RMS(Int)= 0.00047328 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00047326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047326 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60540 -0.00161 0.00000 0.00303 0.00303 2.60843 R2 4.31291 -0.00191 0.00000 -0.17119 -0.17118 4.14174 R3 2.02651 -0.00014 0.00000 0.00047 0.00047 2.02698 R4 2.02974 -0.00030 0.00000 -0.00033 -0.00033 2.02941 R5 2.59378 -0.00149 0.00000 0.00357 0.00357 2.59735 R6 2.03610 -0.00175 0.00000 0.00011 0.00011 2.03621 R7 4.37753 -0.00049 0.00000 -0.18673 -0.18673 4.19079 R8 2.02725 -0.00011 0.00000 -0.00025 -0.00025 2.02700 R9 2.03045 -0.00027 0.00000 -0.00114 -0.00114 2.02931 R10 2.59378 -0.00149 0.00000 0.00357 0.00357 2.59735 R11 2.03045 -0.00027 0.00000 -0.00114 -0.00114 2.02931 R12 2.02725 -0.00011 0.00000 -0.00025 -0.00025 2.02700 R13 2.60540 -0.00161 0.00000 0.00303 0.00303 2.60843 R14 2.03610 -0.00175 0.00000 0.00011 0.00011 2.03621 R15 2.02974 -0.00030 0.00000 -0.00033 -0.00033 2.02941 R16 2.02651 -0.00014 0.00000 0.00047 0.00047 2.02698 A1 1.69785 0.00365 0.00000 0.05541 0.05486 1.75271 A2 2.11038 -0.00079 0.00000 -0.00516 -0.00688 2.10350 A3 2.08632 0.00001 0.00000 -0.00354 -0.00323 2.08309 A4 1.68945 0.00280 0.00000 0.02795 0.02796 1.71742 A5 1.63903 -0.00425 0.00000 -0.03586 -0.03560 1.60343 A6 2.02953 -0.00007 0.00000 -0.00919 -0.00916 2.02037 A7 2.12407 0.00277 0.00000 -0.00795 -0.00834 2.11573 A8 2.05593 -0.00180 0.00000 -0.00231 -0.00246 2.05347 A9 2.05770 -0.00162 0.00000 -0.00068 -0.00087 2.05683 A10 1.68587 0.00337 0.00000 0.05859 0.05802 1.74390 A11 2.11225 -0.00061 0.00000 -0.00348 -0.00415 2.10809 A12 2.09043 -0.00006 0.00000 -0.00230 -0.00127 2.08916 A13 1.71853 0.00143 0.00000 0.00476 0.00474 1.72327 A14 1.64584 -0.00526 0.00000 -0.05946 -0.05922 1.58662 A15 2.01488 0.00075 0.00000 0.00291 0.00259 2.01747 A16 1.68587 0.00337 0.00000 0.05859 0.05802 1.74390 A17 1.64584 -0.00526 0.00000 -0.05946 -0.05922 1.58662 A18 1.71853 0.00143 0.00000 0.00476 0.00474 1.72327 A19 2.09043 -0.00006 0.00000 -0.00230 -0.00127 2.08916 A20 2.11225 -0.00061 0.00000 -0.00348 -0.00415 2.10809 A21 2.01488 0.00075 0.00000 0.00291 0.00259 2.01747 A22 2.12407 0.00277 0.00000 -0.00795 -0.00834 2.11573 A23 2.05770 -0.00162 0.00000 -0.00068 -0.00087 2.05683 A24 2.05593 -0.00180 0.00000 -0.00231 -0.00246 2.05347 A25 1.69785 0.00365 0.00000 0.05541 0.05486 1.75271 A26 1.63903 -0.00425 0.00000 -0.03586 -0.03560 1.60343 A27 1.68945 0.00280 0.00000 0.02795 0.02796 1.71742 A28 2.08632 0.00001 0.00000 -0.00354 -0.00323 2.08309 A29 2.11038 -0.00079 0.00000 -0.00516 -0.00688 2.10350 A30 2.02953 -0.00007 0.00000 -0.00919 -0.00916 2.02037 D1 1.35415 -0.00722 0.00000 -0.10509 -0.10517 1.24898 D2 -1.46121 -0.00460 0.00000 -0.06699 -0.06700 -1.52821 D3 -3.14092 -0.00174 0.00000 -0.03750 -0.03777 3.10449 D4 0.32690 0.00088 0.00000 0.00060 0.00040 0.32730 D5 -0.36861 -0.00442 0.00000 -0.09524 -0.09519 -0.46380 D6 3.09921 -0.00180 0.00000 -0.05713 -0.05702 3.04220 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10236 0.00023 0.00000 0.00181 0.00257 -2.09979 D9 2.13750 0.00063 0.00000 0.01336 0.01465 2.15215 D10 -2.13750 -0.00063 0.00000 -0.01336 -0.01465 -2.15215 D11 2.04332 -0.00040 0.00000 -0.01154 -0.01207 2.03125 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10236 -0.00023 0.00000 -0.00181 -0.00257 2.09979 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04332 0.00040 0.00000 0.01154 0.01207 -2.03125 D16 -1.34764 0.00734 0.00000 0.10327 0.10336 -1.24428 D17 3.11989 0.00360 0.00000 0.06050 0.06063 -3.10267 D18 0.37684 0.00319 0.00000 0.06818 0.06818 0.44502 D19 1.46741 0.00469 0.00000 0.06484 0.06483 1.53224 D20 -0.34825 0.00095 0.00000 0.02206 0.02211 -0.32615 D21 -3.09130 0.00054 0.00000 0.02974 0.02966 -3.06164 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10595 -0.00048 0.00000 -0.00385 -0.00484 2.10111 D24 -2.14329 -0.00055 0.00000 -0.01224 -0.01293 -2.15621 D25 2.14329 0.00055 0.00000 0.01224 0.01293 2.15621 D26 -2.03395 0.00008 0.00000 0.00839 0.00809 -2.02586 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10595 0.00048 0.00000 0.00385 0.00484 -2.10111 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03395 -0.00008 0.00000 -0.00839 -0.00809 2.02586 D31 1.34764 -0.00734 0.00000 -0.10327 -0.10336 1.24428 D32 -1.46741 -0.00469 0.00000 -0.06484 -0.06483 -1.53224 D33 -0.37684 -0.00319 0.00000 -0.06818 -0.06818 -0.44502 D34 3.09130 -0.00054 0.00000 -0.02974 -0.02966 3.06164 D35 -3.11989 -0.00360 0.00000 -0.06050 -0.06063 3.10267 D36 0.34825 -0.00095 0.00000 -0.02206 -0.02211 0.32615 D37 -1.35415 0.00722 0.00000 0.10509 0.10517 -1.24898 D38 0.36861 0.00442 0.00000 0.09524 0.09519 0.46380 D39 3.14092 0.00174 0.00000 0.03750 0.03777 -3.10449 D40 1.46121 0.00460 0.00000 0.06699 0.06700 1.52821 D41 -3.09921 0.00180 0.00000 0.05713 0.05702 -3.04220 D42 -0.32690 -0.00088 0.00000 -0.00060 -0.00040 -0.32730 Item Value Threshold Converged? Maximum Force 0.007336 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.180885 0.001800 NO RMS Displacement 0.058584 0.001200 NO Predicted change in Energy=-6.928384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.144031 -2.252727 0.233130 2 6 0 -7.865173 -1.075761 0.232505 3 6 0 -7.370224 0.062759 -0.357349 4 6 0 -5.767183 0.575213 1.086853 5 6 0 -5.919888 -0.453899 1.985039 6 6 0 -5.559755 -1.746271 1.660426 7 1 0 -7.526024 -3.125394 0.726157 8 1 0 -8.638981 -0.962944 0.973813 9 1 0 -6.620661 -0.317735 2.792145 10 1 0 -4.795430 -1.910579 0.924143 11 1 0 -5.715199 -2.546516 2.357554 12 1 0 -6.430361 -2.433228 -0.548788 13 1 0 -7.920740 0.982707 -0.322881 14 1 0 -6.652128 -0.018621 -1.151641 15 1 0 -5.024520 0.501686 0.314692 16 1 0 -6.082175 1.570453 1.333508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380324 0.000000 3 C 2.400271 1.374456 0.000000 4 C 3.259110 2.803068 2.217672 0.000000 5 C 2.793473 2.691138 2.803068 1.374456 0.000000 6 C 2.191712 2.793473 3.259110 2.400271 1.380324 7 H 1.072634 2.135348 3.370842 4.113164 3.361747 8 H 2.108797 1.077517 2.105660 3.259744 2.945364 9 H 3.250641 2.945364 3.259744 2.105660 1.077517 10 H 2.471941 3.255550 3.487957 2.673937 2.124104 11 H 2.577024 3.361747 4.113164 3.370842 2.135348 12 H 1.073918 2.124104 2.673937 3.487957 3.255550 13 H 3.373493 2.132799 1.072642 2.605995 3.375462 14 H 2.674095 2.122471 1.073864 2.479238 3.250293 15 H 3.476459 3.250293 2.479238 1.073864 2.122471 16 H 4.117654 3.375462 2.605995 1.072642 2.132799 6 7 8 9 10 6 C 0.000000 7 H 2.577024 0.000000 8 H 3.250641 2.444626 0.000000 9 H 2.108797 3.601519 2.792175 0.000000 10 H 1.073918 2.995182 3.958959 3.059092 0.000000 11 H 1.072634 2.505123 3.601519 2.444626 1.817981 12 H 2.471941 1.817981 3.059092 3.958959 2.261789 13 H 4.117654 4.258260 2.445985 3.617283 4.437762 14 H 3.476459 3.733880 3.058903 3.955238 3.366854 15 H 2.674095 4.425216 3.955238 3.058903 2.498587 16 H 3.373493 4.950208 3.617283 2.445985 3.733747 11 12 13 14 15 11 H 0.000000 12 H 2.995182 0.000000 13 H 4.950208 3.733747 0.000000 14 H 4.425216 2.498587 1.816282 0.000000 15 H 3.733880 3.366854 3.004325 2.251657 0.000000 16 H 4.258260 4.437762 2.543500 3.004325 1.816282 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189990 1.200787 1.095856 2 6 0 -0.440665 -0.001383 1.345569 3 6 0 0.189990 -1.199449 1.108836 4 6 0 0.189990 -1.199449 -1.108836 5 6 0 -0.440665 -0.001383 -1.345569 6 6 0 0.189990 1.200787 -1.095856 7 1 0 -0.324613 2.128780 1.252562 8 1 0 -1.516997 -0.000497 1.396088 9 1 0 -1.516997 -0.000497 -1.396088 10 1 0 1.262207 1.250000 -1.130894 11 1 0 -0.324613 2.128780 -1.252562 12 1 0 1.262207 1.250000 1.130894 13 1 0 -0.319077 -2.129433 1.271750 14 1 0 1.262595 -1.248581 1.125829 15 1 0 1.262595 -1.248581 -1.125829 16 1 0 -0.319077 -2.129433 -1.271750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5298219 3.7398239 2.3955389 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8838664566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.24D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599612763 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005660922 0.002092010 0.009608657 2 6 -0.001357378 -0.001123571 -0.009338348 3 6 0.000514388 0.001354588 0.005398738 4 6 -0.005558450 -0.000586755 -0.000072363 5 6 0.009228262 0.002260409 0.000198399 6 6 -0.010000022 -0.002914426 -0.004500501 7 1 -0.000948535 -0.000445888 -0.001162867 8 1 -0.001999202 -0.001043738 -0.004023742 9 1 0.004226929 0.000946610 0.001585464 10 1 0.001799503 0.000155553 0.002087155 11 1 0.001286468 0.000268590 0.000850678 12 1 -0.002097979 -0.001090380 -0.001424140 13 1 -0.000454221 -0.000081018 -0.000045083 14 1 -0.001921656 -0.000494334 -0.001358889 15 1 0.001531013 0.000609403 0.001751667 16 1 0.000089959 0.000092944 0.000445176 ------------------------------------------------------------------- Cartesian Forces: Max 0.010000022 RMS 0.003461990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045826 RMS 0.001616520 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 --- -0.23411 0.00591 0.01513 0.01636 0.01992 Eigenvalues --- 0.02352 0.03953 0.05130 0.05191 0.05986 Eigenvalues --- 0.06247 0.06436 0.06455 0.06785 0.06820 Eigenvalues --- 0.07982 0.08086 0.08158 0.08256 0.08652 Eigenvalues --- 0.09290 0.09448 0.14977 0.15001 0.15095 Eigenvalues --- 0.15983 0.18765 0.31642 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34464 0.34597 0.38469 0.39066 0.40582 Eigenvalues --- 0.41556 0.514191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58030 -0.56161 0.17277 0.17277 -0.17204 R10 D35 D17 D36 D20 1 -0.17204 -0.14422 0.14422 -0.14079 0.14079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05348 0.17277 0.00330 -0.23411 2 R2 -0.57090 -0.56161 0.00000 0.00591 3 R3 0.00422 -0.00458 0.00000 0.01513 4 R4 0.00314 -0.00434 -0.00870 0.01636 5 R5 -0.05279 -0.17204 0.00000 0.01992 6 R6 0.00012 0.02083 0.00370 0.02352 7 R7 0.57525 0.58030 0.00000 0.03953 8 R8 -0.00387 -0.00580 0.00000 0.05130 9 R9 -0.00281 -0.00196 -0.00021 0.05191 10 R10 -0.05279 -0.17204 0.00000 0.05986 11 R11 -0.00281 -0.00196 0.00000 0.06247 12 R12 -0.00387 -0.00580 0.00068 0.06436 13 R13 0.05348 0.17277 -0.00039 0.06455 14 R14 0.00012 0.02083 0.00000 0.06785 15 R15 0.00314 -0.00434 0.00017 0.06820 16 R16 0.00422 -0.00458 0.00000 0.07982 17 A1 0.10666 0.10757 0.00010 0.08086 18 A2 -0.04220 -0.02974 0.00000 0.08158 19 A3 -0.01789 -0.02158 -0.00021 0.08256 20 A4 0.04896 0.00805 0.00000 0.08652 21 A5 0.01087 0.02071 0.00099 0.09290 22 A6 -0.00939 -0.00587 0.00082 0.09448 23 A7 0.00029 -0.04279 0.00000 0.14977 24 A8 -0.00774 0.02804 0.00028 0.15001 25 A9 0.00795 0.01160 0.00000 0.15095 26 A10 -0.10970 -0.09150 -0.00337 0.15983 27 A11 0.04137 0.02931 0.00000 0.18765 28 A12 0.01525 0.01994 0.00410 0.31642 29 A13 -0.04711 -0.03383 -0.00006 0.34424 30 A14 -0.00686 -0.00220 0.00000 0.34437 31 A15 0.00841 0.00164 0.00000 0.34437 32 A16 -0.10970 -0.09150 -0.00009 0.34438 33 A17 -0.00686 -0.00220 0.00000 0.34441 34 A18 -0.04711 -0.03383 0.00000 0.34441 35 A19 0.01525 0.01994 -0.00032 0.34445 36 A20 0.04137 0.02931 0.00020 0.34464 37 A21 0.00841 0.00164 0.00000 0.34597 38 A22 0.00029 -0.04279 0.00000 0.38469 39 A23 0.00795 0.01160 0.00510 0.39066 40 A24 -0.00774 0.02804 0.00000 0.40582 41 A25 0.10666 0.10757 0.00224 0.41556 42 A26 0.01087 0.02071 -0.00824 0.51419 43 A27 0.04896 0.00805 0.000001000.00000 44 A28 -0.01789 -0.02158 0.000001000.00000 45 A29 -0.04220 -0.02974 0.000001000.00000 46 A30 -0.00939 -0.00587 0.000001000.00000 47 D1 0.06062 0.05458 0.000001000.00000 48 D2 0.05750 0.06126 0.000001000.00000 49 D3 0.17609 0.12541 0.000001000.00000 50 D4 0.17296 0.13209 0.000001000.00000 51 D5 -0.01082 -0.02801 0.000001000.00000 52 D6 -0.01394 -0.02133 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00035 0.00172 0.000001000.00000 55 D9 0.00256 0.00306 0.000001000.00000 56 D10 -0.00256 -0.00306 0.000001000.00000 57 D11 -0.00221 -0.00134 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00035 -0.00172 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00221 0.00134 0.000001000.00000 62 D16 0.05489 0.05194 0.000001000.00000 63 D17 0.17126 0.14422 0.000001000.00000 64 D18 -0.01476 -0.00025 0.000001000.00000 65 D19 0.05487 0.04852 0.000001000.00000 66 D20 0.17124 0.14079 0.000001000.00000 67 D21 -0.01478 -0.00367 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00088 0.00886 0.000001000.00000 70 D24 0.00382 0.00699 0.000001000.00000 71 D25 -0.00382 -0.00699 0.000001000.00000 72 D26 -0.00295 0.00187 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00088 -0.00886 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00295 -0.00187 0.000001000.00000 77 D31 -0.05489 -0.05194 0.000001000.00000 78 D32 -0.05487 -0.04852 0.000001000.00000 79 D33 0.01476 0.00025 0.000001000.00000 80 D34 0.01478 0.00367 0.000001000.00000 81 D35 -0.17126 -0.14422 0.000001000.00000 82 D36 -0.17124 -0.14079 0.000001000.00000 83 D37 -0.06062 -0.05458 0.000001000.00000 84 D38 0.01082 0.02801 0.000001000.00000 85 D39 -0.17609 -0.12541 0.000001000.00000 86 D40 -0.05750 -0.06126 0.000001000.00000 87 D41 0.01394 0.02133 0.000001000.00000 88 D42 -0.17296 -0.13209 0.000001000.00000 RFO step: Lambda0=4.661445693D-05 Lambda=-4.47895443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04225876 RMS(Int)= 0.00162523 Iteration 2 RMS(Cart)= 0.00223211 RMS(Int)= 0.00054610 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00054609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054609 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60843 0.00089 0.00000 0.00488 0.00488 2.61332 R2 4.14174 -0.00005 0.00000 -0.13232 -0.13230 4.00944 R3 2.02698 0.00017 0.00000 0.00167 0.00167 2.02866 R4 2.02941 -0.00017 0.00000 -0.00023 -0.00023 2.02919 R5 2.59735 -0.00111 0.00000 0.00976 0.00976 2.60710 R6 2.03621 -0.00144 0.00000 -0.00002 -0.00002 2.03619 R7 4.19079 0.00365 0.00000 -0.16407 -0.16409 4.02670 R8 2.02700 0.00016 0.00000 0.00106 0.00106 2.02806 R9 2.02931 -0.00024 0.00000 -0.00141 -0.00141 2.02790 R10 2.59735 -0.00111 0.00000 0.00976 0.00976 2.60710 R11 2.02931 -0.00024 0.00000 -0.00141 -0.00141 2.02790 R12 2.02700 0.00016 0.00000 0.00106 0.00106 2.02806 R13 2.60843 0.00089 0.00000 0.00488 0.00488 2.61332 R14 2.03621 -0.00144 0.00000 -0.00002 -0.00002 2.03619 R15 2.02941 -0.00017 0.00000 -0.00023 -0.00023 2.02919 R16 2.02698 0.00017 0.00000 0.00167 0.00167 2.02866 A1 1.75271 0.00186 0.00000 0.04578 0.04518 1.79788 A2 2.10350 -0.00065 0.00000 -0.00857 -0.01049 2.09301 A3 2.08309 -0.00038 0.00000 -0.00977 -0.01060 2.07248 A4 1.71742 0.00205 0.00000 0.03269 0.03285 1.75027 A5 1.60343 -0.00106 0.00000 0.00035 0.00074 1.60417 A6 2.02037 -0.00018 0.00000 -0.01500 -0.01581 2.00456 A7 2.11573 0.00219 0.00000 -0.00799 -0.00836 2.10738 A8 2.05347 -0.00118 0.00000 -0.00064 -0.00065 2.05282 A9 2.05683 -0.00132 0.00000 0.00028 0.00028 2.05711 A10 1.74390 0.00128 0.00000 0.05179 0.05114 1.79504 A11 2.10809 -0.00044 0.00000 -0.00711 -0.00880 2.09929 A12 2.08916 -0.00045 0.00000 -0.01179 -0.01224 2.07692 A13 1.72327 0.00179 0.00000 0.02502 0.02515 1.74842 A14 1.58662 -0.00120 0.00000 -0.01083 -0.01034 1.57628 A15 2.01747 0.00012 0.00000 -0.00799 -0.00846 2.00901 A16 1.74390 0.00128 0.00000 0.05179 0.05114 1.79504 A17 1.58662 -0.00120 0.00000 -0.01083 -0.01034 1.57628 A18 1.72327 0.00179 0.00000 0.02502 0.02515 1.74842 A19 2.08916 -0.00045 0.00000 -0.01179 -0.01224 2.07692 A20 2.10809 -0.00044 0.00000 -0.00711 -0.00880 2.09929 A21 2.01747 0.00012 0.00000 -0.00799 -0.00846 2.00901 A22 2.11573 0.00219 0.00000 -0.00799 -0.00836 2.10738 A23 2.05683 -0.00132 0.00000 0.00028 0.00028 2.05711 A24 2.05347 -0.00118 0.00000 -0.00064 -0.00065 2.05282 A25 1.75271 0.00186 0.00000 0.04578 0.04518 1.79788 A26 1.60343 -0.00106 0.00000 0.00035 0.00074 1.60417 A27 1.71742 0.00205 0.00000 0.03269 0.03285 1.75027 A28 2.08309 -0.00038 0.00000 -0.00977 -0.01060 2.07248 A29 2.10350 -0.00065 0.00000 -0.00857 -0.01049 2.09301 A30 2.02037 -0.00018 0.00000 -0.01500 -0.01581 2.00456 D1 1.24898 -0.00375 0.00000 -0.09284 -0.09296 1.15602 D2 -1.52821 -0.00247 0.00000 -0.06735 -0.06736 -1.59558 D3 3.10449 -0.00025 0.00000 -0.02560 -0.02611 3.07839 D4 0.32730 0.00103 0.00000 -0.00012 -0.00051 0.32679 D5 -0.46380 -0.00352 0.00000 -0.11786 -0.11755 -0.58135 D6 3.04220 -0.00223 0.00000 -0.09237 -0.09196 2.95024 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09979 0.00036 0.00000 0.00330 0.00359 -2.09620 D9 2.15215 0.00051 0.00000 0.01491 0.01572 2.16787 D10 -2.15215 -0.00051 0.00000 -0.01491 -0.01572 -2.16787 D11 2.03125 -0.00015 0.00000 -0.01161 -0.01213 2.01911 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09979 -0.00036 0.00000 -0.00330 -0.00359 2.09620 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03125 0.00015 0.00000 0.01161 0.01213 -2.01911 D16 -1.24428 0.00405 0.00000 0.08953 0.08974 -1.15454 D17 -3.10267 0.00116 0.00000 0.02675 0.02718 -3.07548 D18 0.44502 0.00329 0.00000 0.10473 0.10447 0.54949 D19 1.53224 0.00279 0.00000 0.06380 0.06389 1.59613 D20 -0.32615 -0.00009 0.00000 0.00103 0.00134 -0.32481 D21 -3.06164 0.00203 0.00000 0.07901 0.07863 -2.98302 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10111 -0.00056 0.00000 -0.00809 -0.00845 2.09266 D24 -2.15621 -0.00048 0.00000 -0.01582 -0.01670 -2.17292 D25 2.15621 0.00048 0.00000 0.01582 0.01670 2.17292 D26 -2.02586 -0.00008 0.00000 0.00773 0.00825 -2.01761 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10111 0.00056 0.00000 0.00809 0.00845 -2.09266 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02586 0.00008 0.00000 -0.00773 -0.00825 2.01761 D31 1.24428 -0.00405 0.00000 -0.08953 -0.08974 1.15454 D32 -1.53224 -0.00279 0.00000 -0.06380 -0.06389 -1.59613 D33 -0.44502 -0.00329 0.00000 -0.10473 -0.10447 -0.54949 D34 3.06164 -0.00203 0.00000 -0.07901 -0.07863 2.98302 D35 3.10267 -0.00116 0.00000 -0.02675 -0.02718 3.07548 D36 0.32615 0.00009 0.00000 -0.00103 -0.00134 0.32481 D37 -1.24898 0.00375 0.00000 0.09284 0.09296 -1.15602 D38 0.46380 0.00352 0.00000 0.11786 0.11755 0.58135 D39 -3.10449 0.00025 0.00000 0.02560 0.02611 -3.07839 D40 1.52821 0.00247 0.00000 0.06735 0.06736 1.59558 D41 -3.04220 0.00223 0.00000 0.09237 0.09196 -2.95024 D42 -0.32730 -0.00103 0.00000 0.00012 0.00051 -0.32679 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.181229 0.001800 NO RMS Displacement 0.042119 0.001200 NO Predicted change in Energy=-2.636124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.123497 -2.243600 0.260849 2 6 0 -7.874368 -1.083659 0.204621 3 6 0 -7.343907 0.074919 -0.324205 4 6 0 -5.803634 0.567308 1.063448 5 6 0 -5.890584 -0.449490 1.991840 6 6 0 -5.589826 -1.753322 1.642554 7 1 0 -7.528405 -3.121493 0.727535 8 1 0 -8.704447 -0.992470 0.885556 9 1 0 -6.524758 -0.295675 2.849266 10 1 0 -4.824404 -1.928238 0.910039 11 1 0 -5.717693 -2.542651 2.358831 12 1 0 -6.409878 -2.435077 -0.518337 13 1 0 -7.911074 0.985885 -0.309088 14 1 0 -6.619060 0.002841 -1.112233 15 1 0 -5.070281 0.497950 0.283083 16 1 0 -6.096657 1.565912 1.325544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382908 0.000000 3 C 2.401333 1.379619 0.000000 4 C 3.207399 2.784101 2.130838 0.000000 5 C 2.781229 2.744398 2.784101 1.379619 0.000000 6 C 2.121704 2.781229 3.207399 2.401333 1.382908 7 H 1.073519 2.132111 3.370051 4.085942 3.379426 8 H 2.110684 1.077505 2.110428 3.298373 3.071891 9 H 3.294360 3.071891 3.298373 2.110428 1.077505 10 H 2.409715 3.242408 3.447302 2.685177 2.119842 11 H 2.543077 3.379426 4.085942 3.370051 2.132111 12 H 1.073799 2.119842 2.685177 3.447302 3.242408 13 H 3.372638 2.132665 1.073203 2.549581 3.381856 14 H 2.680730 2.119054 1.073121 2.391052 3.220334 15 H 3.425242 3.220334 2.391052 1.073121 2.119054 16 H 4.086607 3.381856 2.549581 1.073203 2.132665 6 7 8 9 10 6 C 0.000000 7 H 2.543077 0.000000 8 H 3.294360 2.437372 0.000000 9 H 2.110684 3.673458 3.015414 0.000000 10 H 1.073799 2.961213 3.991365 3.052388 0.000000 11 H 1.073519 2.504967 3.673458 2.437372 1.809548 12 H 2.409715 1.809548 3.052388 3.991365 2.193370 13 H 4.086607 4.253420 2.443461 3.679602 4.416550 14 H 3.425242 3.738064 3.054610 3.973850 3.322565 15 H 2.680730 4.397758 3.973850 3.054610 2.517919 16 H 3.372638 4.937537 3.679602 2.443461 3.741705 11 12 13 14 15 11 H 0.000000 12 H 2.961213 0.000000 13 H 4.937537 3.741705 0.000000 14 H 4.397758 2.517919 1.811275 0.000000 15 H 3.738064 3.322565 2.942593 2.142605 0.000000 16 H 4.253420 4.416550 2.510091 2.942593 1.811275 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182801 1.200904 1.060852 2 6 0 -0.426107 -0.001064 1.372199 3 6 0 0.182801 -1.200425 1.065419 4 6 0 0.182801 -1.200425 -1.065419 5 6 0 -0.426107 -0.001064 -1.372199 6 6 0 0.182801 1.200904 -1.060852 7 1 0 -0.328063 2.125424 1.252484 8 1 0 -1.495055 0.000860 1.507707 9 1 0 -1.495055 0.000860 -1.507707 10 1 0 1.254290 1.261507 -1.096685 11 1 0 -0.328063 2.125424 -1.252484 12 1 0 1.254290 1.261507 1.096685 13 1 0 -0.322597 -2.127992 1.255046 14 1 0 1.254451 -1.256284 1.071302 15 1 0 1.254451 -1.256284 -1.071302 16 1 0 -0.322597 -2.127992 -1.255046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509557 3.8190893 2.4190308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7597359966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602213563 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897921 -0.000389877 0.003328057 2 6 0.000294585 0.000662980 -0.003683774 3 6 -0.002752195 -0.000512839 0.001395958 4 6 -0.001019029 0.000041214 0.002957391 5 6 0.003233431 0.001602460 -0.001036128 6 6 -0.003043455 -0.001649842 -0.000222783 7 1 -0.000662010 -0.000257923 -0.000556449 8 1 -0.000251734 -0.000204690 -0.002130949 9 1 0.002085944 0.000542611 -0.000024903 10 1 0.001158293 0.000025973 0.000757577 11 1 0.000639850 0.000158251 0.000616414 12 1 -0.000774062 -0.000591756 -0.000983307 13 1 -0.000699500 -0.000113015 -0.000416703 14 1 -0.001824801 -0.000437988 -0.002152721 15 1 0.002255200 0.000866293 0.001523007 16 1 0.000461561 0.000258149 0.000629312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683774 RMS 0.001473736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103224 RMS 0.001088972 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 --- -0.23378 0.00588 0.01420 0.01646 0.02003 Eigenvalues --- 0.02382 0.04090 0.04942 0.05220 0.06140 Eigenvalues --- 0.06246 0.06380 0.06502 0.06562 0.06942 Eigenvalues --- 0.07892 0.08166 0.08270 0.08298 0.08659 Eigenvalues --- 0.09628 0.09848 0.14849 0.14854 0.15815 Eigenvalues --- 0.16151 0.19115 0.31420 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34464 0.34597 0.38454 0.38911 0.40618 Eigenvalues --- 0.41480 0.511061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.57535 -0.57125 -0.17248 -0.17248 0.17075 R10 D35 D17 D36 D20 1 0.17075 0.14366 -0.14366 0.13926 -0.13926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 -0.17248 -0.00334 -0.23378 2 R2 -0.57335 0.57535 0.00000 0.00588 3 R3 0.00412 0.00451 0.00000 0.01420 4 R4 0.00304 0.00437 -0.00217 0.01646 5 R5 -0.05264 0.17075 0.00000 0.02003 6 R6 0.00005 -0.02099 0.00068 0.02382 7 R7 0.57571 -0.57125 0.00000 0.04090 8 R8 -0.00397 0.00576 0.00054 0.04942 9 R9 -0.00290 0.00206 0.00000 0.05220 10 R10 -0.05264 0.17075 -0.00127 0.06140 11 R11 -0.00290 0.00206 0.00000 0.06246 12 R12 -0.00397 0.00576 0.00000 0.06380 13 R13 0.05289 -0.17248 -0.00133 0.06502 14 R14 0.00005 -0.02099 0.00000 0.06562 15 R15 0.00304 0.00437 0.00286 0.06942 16 R16 0.00412 0.00451 0.00000 0.07892 17 A1 0.10759 -0.11022 -0.00017 0.08166 18 A2 -0.04991 0.03653 0.00000 0.08270 19 A3 -0.02220 0.02576 -0.00139 0.08298 20 A4 0.05019 -0.01168 0.00000 0.08659 21 A5 0.01036 -0.02041 0.00189 0.09628 22 A6 -0.01278 0.00998 0.00072 0.09848 23 A7 0.00010 0.04160 0.00000 0.14849 24 A8 -0.00693 -0.02745 -0.00012 0.14854 25 A9 0.00707 -0.01031 0.00000 0.15815 26 A10 -0.10896 0.08492 -0.00107 0.16151 27 A11 0.04869 -0.03318 0.00000 0.19115 28 A12 0.01899 -0.02204 0.00340 0.31420 29 A13 -0.04894 0.03527 0.00064 0.34425 30 A14 -0.00862 0.00423 0.00000 0.34437 31 A15 0.01088 -0.00371 0.00000 0.34437 32 A16 -0.10896 0.08492 0.00019 0.34438 33 A17 -0.00862 0.00423 0.00000 0.34441 34 A18 -0.04894 0.03527 0.00000 0.34441 35 A19 0.01899 -0.02204 0.00039 0.34446 36 A20 0.04869 -0.03318 0.00037 0.34464 37 A21 0.01088 -0.00371 0.00000 0.34597 38 A22 0.00010 0.04160 0.00000 0.38454 39 A23 0.00707 -0.01031 0.00408 0.38911 40 A24 -0.00693 -0.02745 0.00000 0.40618 41 A25 0.10759 -0.11022 0.00247 0.41480 42 A26 0.01036 -0.02041 -0.00583 0.51106 43 A27 0.05019 -0.01168 0.000001000.00000 44 A28 -0.02220 0.02576 0.000001000.00000 45 A29 -0.04991 0.03653 0.000001000.00000 46 A30 -0.01278 0.00998 0.000001000.00000 47 D1 0.05770 -0.04658 0.000001000.00000 48 D2 0.05550 -0.05462 0.000001000.00000 49 D3 0.17223 -0.12128 0.000001000.00000 50 D4 0.17004 -0.12932 0.000001000.00000 51 D5 -0.01137 0.03481 0.000001000.00000 52 D6 -0.01356 0.02677 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00157 -0.00194 0.000001000.00000 55 D9 0.00615 -0.00627 0.000001000.00000 56 D10 -0.00615 0.00627 0.000001000.00000 57 D11 -0.00459 0.00433 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00157 0.00194 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00459 -0.00433 0.000001000.00000 62 D16 0.05499 -0.05503 0.000001000.00000 63 D17 0.17050 -0.14366 0.000001000.00000 64 D18 -0.01369 -0.00665 0.000001000.00000 65 D19 0.05415 -0.05064 0.000001000.00000 66 D20 0.16967 -0.13926 0.000001000.00000 67 D21 -0.01453 -0.00225 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00238 -0.01001 0.000001000.00000 70 D24 0.00724 -0.00969 0.000001000.00000 71 D25 -0.00724 0.00969 0.000001000.00000 72 D26 -0.00485 -0.00032 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00238 0.01001 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00485 0.00032 0.000001000.00000 77 D31 -0.05499 0.05503 0.000001000.00000 78 D32 -0.05415 0.05064 0.000001000.00000 79 D33 0.01369 0.00665 0.000001000.00000 80 D34 0.01453 0.00225 0.000001000.00000 81 D35 -0.17050 0.14366 0.000001000.00000 82 D36 -0.16967 0.13926 0.000001000.00000 83 D37 -0.05770 0.04658 0.000001000.00000 84 D38 0.01137 -0.03481 0.000001000.00000 85 D39 -0.17223 0.12128 0.000001000.00000 86 D40 -0.05550 0.05462 0.000001000.00000 87 D41 0.01356 -0.02677 0.000001000.00000 88 D42 -0.17004 0.12932 0.000001000.00000 RFO step: Lambda0=4.757754048D-05 Lambda=-7.03600129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01175586 RMS(Int)= 0.00019128 Iteration 2 RMS(Cart)= 0.00015586 RMS(Int)= 0.00013132 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013132 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 0.00124 0.00000 0.00118 0.00118 2.61450 R2 4.00944 0.00188 0.00000 -0.00588 -0.00586 4.00358 R3 2.02866 0.00022 0.00000 0.00110 0.00110 2.02976 R4 2.02919 0.00030 0.00000 0.00139 0.00139 2.03058 R5 2.60710 -0.00112 0.00000 0.00567 0.00566 2.61276 R6 2.03619 -0.00117 0.00000 -0.00071 -0.00071 2.03548 R7 4.02670 0.00610 0.00000 -0.02420 -0.02422 4.00248 R8 2.02806 0.00027 0.00000 0.00120 0.00120 2.02926 R9 2.02790 0.00038 0.00000 0.00140 0.00140 2.02930 R10 2.60710 -0.00112 0.00000 0.00567 0.00566 2.61276 R11 2.02790 0.00038 0.00000 0.00140 0.00140 2.02930 R12 2.02806 0.00027 0.00000 0.00120 0.00120 2.02926 R13 2.61332 0.00124 0.00000 0.00118 0.00118 2.61450 R14 2.03619 -0.00117 0.00000 -0.00071 -0.00071 2.03548 R15 2.02919 0.00030 0.00000 0.00139 0.00139 2.03058 R16 2.02866 0.00022 0.00000 0.00110 0.00110 2.02976 A1 1.79788 0.00031 0.00000 0.00621 0.00618 1.80406 A2 2.09301 -0.00040 0.00000 -0.00455 -0.00463 2.08838 A3 2.07248 -0.00018 0.00000 -0.00233 -0.00245 2.07003 A4 1.75027 0.00088 0.00000 0.00642 0.00647 1.75673 A5 1.60417 0.00017 0.00000 0.01239 0.01240 1.61657 A6 2.00456 -0.00010 0.00000 -0.00551 -0.00564 1.99893 A7 2.10738 0.00223 0.00000 0.00200 0.00196 2.10934 A8 2.05282 -0.00095 0.00000 -0.00050 -0.00048 2.05234 A9 2.05711 -0.00130 0.00000 -0.00206 -0.00205 2.05507 A10 1.79504 -0.00031 0.00000 0.00944 0.00940 1.80443 A11 2.09929 -0.00032 0.00000 -0.00749 -0.00779 2.09149 A12 2.07692 -0.00045 0.00000 -0.00756 -0.00802 2.06889 A13 1.74842 0.00127 0.00000 0.01341 0.01350 1.76193 A14 1.57628 0.00104 0.00000 0.02678 0.02683 1.60311 A15 2.00901 -0.00014 0.00000 -0.00780 -0.00835 2.00066 A16 1.79504 -0.00031 0.00000 0.00944 0.00940 1.80443 A17 1.57628 0.00104 0.00000 0.02678 0.02683 1.60311 A18 1.74842 0.00127 0.00000 0.01341 0.01350 1.76193 A19 2.07692 -0.00045 0.00000 -0.00756 -0.00802 2.06889 A20 2.09929 -0.00032 0.00000 -0.00749 -0.00779 2.09149 A21 2.00901 -0.00014 0.00000 -0.00780 -0.00835 2.00066 A22 2.10738 0.00223 0.00000 0.00200 0.00196 2.10934 A23 2.05711 -0.00130 0.00000 -0.00206 -0.00205 2.05507 A24 2.05282 -0.00095 0.00000 -0.00050 -0.00048 2.05234 A25 1.79788 0.00031 0.00000 0.00621 0.00618 1.80406 A26 1.60417 0.00017 0.00000 0.01239 0.01240 1.61657 A27 1.75027 0.00088 0.00000 0.00642 0.00647 1.75673 A28 2.07248 -0.00018 0.00000 -0.00233 -0.00245 2.07003 A29 2.09301 -0.00040 0.00000 -0.00455 -0.00463 2.08838 A30 2.00456 -0.00010 0.00000 -0.00551 -0.00564 1.99893 D1 1.15602 -0.00098 0.00000 -0.01771 -0.01773 1.13829 D2 -1.59558 -0.00059 0.00000 -0.01566 -0.01566 -1.61124 D3 3.07839 0.00015 0.00000 -0.00748 -0.00753 3.07086 D4 0.32679 0.00054 0.00000 -0.00543 -0.00546 0.32132 D5 -0.58135 -0.00131 0.00000 -0.03535 -0.03532 -0.61667 D6 2.95024 -0.00092 0.00000 -0.03330 -0.03326 2.91698 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09620 0.00008 0.00000 -0.00220 -0.00222 -2.09842 D9 2.16787 0.00004 0.00000 -0.00005 -0.00007 2.16780 D10 -2.16787 -0.00004 0.00000 0.00005 0.00007 -2.16780 D11 2.01911 0.00004 0.00000 -0.00215 -0.00215 2.01696 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09620 -0.00008 0.00000 0.00220 0.00222 2.09842 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01911 -0.00004 0.00000 0.00215 0.00215 -2.01696 D16 -1.15454 0.00130 0.00000 0.01601 0.01606 -1.13849 D17 -3.07548 0.00008 0.00000 -0.00391 -0.00377 -3.07925 D18 0.54949 0.00221 0.00000 0.05096 0.05083 0.60033 D19 1.59613 0.00099 0.00000 0.01430 0.01432 1.61045 D20 -0.32481 -0.00023 0.00000 -0.00562 -0.00550 -0.33031 D21 -2.98302 0.00190 0.00000 0.04925 0.04910 -2.93392 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09266 -0.00023 0.00000 0.00060 0.00064 2.09330 D24 -2.17292 -0.00004 0.00000 -0.00072 -0.00063 -2.17355 D25 2.17292 0.00004 0.00000 0.00072 0.00063 2.17355 D26 -2.01761 -0.00019 0.00000 0.00132 0.00127 -2.01634 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09266 0.00023 0.00000 -0.00060 -0.00064 -2.09330 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01761 0.00019 0.00000 -0.00132 -0.00127 2.01634 D31 1.15454 -0.00130 0.00000 -0.01601 -0.01606 1.13849 D32 -1.59613 -0.00099 0.00000 -0.01430 -0.01432 -1.61045 D33 -0.54949 -0.00221 0.00000 -0.05096 -0.05083 -0.60033 D34 2.98302 -0.00190 0.00000 -0.04925 -0.04910 2.93392 D35 3.07548 -0.00008 0.00000 0.00391 0.00377 3.07925 D36 0.32481 0.00023 0.00000 0.00562 0.00550 0.33031 D37 -1.15602 0.00098 0.00000 0.01771 0.01773 -1.13829 D38 0.58135 0.00131 0.00000 0.03535 0.03532 0.61667 D39 -3.07839 -0.00015 0.00000 0.00748 0.00753 -3.07086 D40 1.59558 0.00059 0.00000 0.01566 0.01566 1.61124 D41 -2.95024 0.00092 0.00000 0.03330 0.03326 -2.91698 D42 -0.32679 -0.00054 0.00000 0.00543 0.00546 -0.32132 Item Value Threshold Converged? Maximum Force 0.006103 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.043190 0.001800 NO RMS Displacement 0.011786 0.001200 NO Predicted change in Energy=-3.329135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.122752 -2.244936 0.262878 2 6 0 -7.875869 -1.086238 0.196591 3 6 0 -7.340244 0.079078 -0.319907 4 6 0 -5.809235 0.568505 1.059400 5 6 0 -5.882095 -0.448875 1.992810 6 6 0 -5.591323 -1.755374 1.642563 7 1 0 -7.535500 -3.121224 0.727048 8 1 0 -8.716677 -0.998877 0.864138 9 1 0 -6.501903 -0.290865 2.859458 10 1 0 -4.815769 -1.933996 0.920593 11 1 0 -5.717004 -2.539894 2.365355 12 1 0 -6.418280 -2.446281 -0.523131 13 1 0 -7.919581 0.983187 -0.310910 14 1 0 -6.636874 0.006289 -1.128082 15 1 0 -5.055709 0.511750 0.296411 16 1 0 -6.093657 1.566892 1.334089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383532 0.000000 3 C 2.405822 1.382615 0.000000 4 C 3.205499 2.784527 2.118021 0.000000 5 C 2.785270 2.758219 2.784527 1.382615 0.000000 6 C 2.118602 2.785270 3.205499 2.405822 1.383532 7 H 1.074102 2.130353 3.372858 4.087120 3.387824 8 H 2.110634 1.077130 2.111520 3.308781 3.100203 9 H 3.308485 3.100203 3.308781 2.111520 1.077130 10 H 2.418975 3.256852 3.458942 2.696063 2.119501 11 H 2.546280 3.387824 4.087120 3.372858 2.130353 12 H 1.074537 2.119501 2.696063 3.458942 3.256852 13 H 3.374159 2.131194 1.073837 2.550151 3.392532 14 H 2.690512 2.117423 1.073859 2.405442 3.242966 15 H 3.445737 3.242966 2.405442 1.073859 2.117423 16 H 4.091034 3.392532 2.550151 1.073837 2.131194 6 7 8 9 10 6 C 0.000000 7 H 2.546280 0.000000 8 H 3.308485 2.432763 0.000000 9 H 2.110634 3.691399 3.063953 0.000000 10 H 1.074537 2.973871 4.011823 3.049939 0.000000 11 H 1.074102 2.515736 3.691399 2.432763 1.807394 12 H 2.418975 1.807394 3.049939 4.011823 2.216938 13 H 4.091034 4.251008 2.438171 3.699224 4.433983 14 H 3.445737 3.745713 3.050390 4.000874 3.358303 15 H 2.690512 4.419650 4.000874 3.050390 2.535517 16 H 3.374159 4.942251 3.699224 2.438171 3.749693 11 12 13 14 15 11 H 0.000000 12 H 2.973871 0.000000 13 H 4.942251 3.749693 0.000000 14 H 4.419650 2.535517 1.807605 0.000000 15 H 3.745713 3.358303 2.965274 2.187408 0.000000 16 H 4.251008 4.433983 2.526010 2.965274 1.807605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181179 1.202857 1.059301 2 6 0 -0.421753 -0.000620 1.379109 3 6 0 0.181179 -1.202965 1.059010 4 6 0 0.181179 -1.202965 -1.059010 5 6 0 -0.421753 -0.000620 -1.379109 6 6 0 0.181179 1.202857 -1.059301 7 1 0 -0.333537 2.124451 1.257868 8 1 0 -1.487980 0.000667 1.531977 9 1 0 -1.487980 0.000667 -1.531977 10 1 0 1.252449 1.270634 -1.108469 11 1 0 -0.333537 2.124451 -1.257868 12 1 0 1.252449 1.270634 1.108469 13 1 0 -0.327253 -2.126549 1.263005 14 1 0 1.252693 -1.264840 1.093704 15 1 0 1.252693 -1.264840 -1.093704 16 1 0 -0.327253 -2.126549 -1.263005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442243 3.8117990 2.4104277 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5043662318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602585837 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834458 -0.000251803 0.000321674 2 6 0.001244732 -0.000243252 -0.001698540 3 6 -0.002609193 -0.000724893 -0.000153098 4 6 0.000503768 0.000270247 0.002651411 5 6 0.001624354 -0.000121895 -0.001356534 6 6 -0.000136140 0.000291109 0.001851711 7 1 -0.000316994 0.000035982 -0.000207786 8 1 0.000157064 -0.000022640 -0.001018641 9 1 0.000959515 0.000233885 -0.000295702 10 1 -0.000423169 -0.000146915 -0.000470898 11 1 0.000197875 0.000200574 0.000256067 12 1 0.000511469 0.000151866 0.000371130 13 1 -0.000243890 -0.000004366 0.000176219 14 1 0.000044021 0.000084972 -0.000536266 15 1 0.000474511 0.000222590 -0.000148431 16 1 -0.000153467 0.000024540 0.000257682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651411 RMS 0.000851468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002707010 RMS 0.000601624 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 --- -0.23312 0.00587 0.01402 0.01532 0.02002 Eigenvalues --- 0.02367 0.04144 0.04864 0.05297 0.06068 Eigenvalues --- 0.06221 0.06446 0.06551 0.06623 0.07148 Eigenvalues --- 0.07883 0.08141 0.08250 0.08340 0.08624 Eigenvalues --- 0.09746 0.09947 0.14848 0.14850 0.15929 Eigenvalues --- 0.16175 0.19180 0.31231 0.34420 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34466 0.34597 0.38457 0.38738 0.40644 Eigenvalues --- 0.41460 0.507131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58134 -0.56597 -0.17286 -0.17286 0.16981 R10 D35 D17 D36 D20 1 0.16981 0.14235 -0.14235 0.13787 -0.13787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05258 -0.17286 -0.00074 -0.23312 2 R2 -0.57542 0.58134 0.00000 0.00587 3 R3 0.00402 0.00441 0.00000 0.01402 4 R4 0.00295 0.00430 0.00073 0.01532 5 R5 -0.05267 0.16981 0.00000 0.02002 6 R6 -0.00002 -0.02137 0.00018 0.02367 7 R7 0.57459 -0.56597 0.00000 0.04144 8 R8 -0.00407 0.00575 0.00064 0.04864 9 R9 -0.00300 0.00227 0.00000 0.05297 10 R10 -0.05267 0.16981 -0.00011 0.06068 11 R11 -0.00300 0.00227 0.00000 0.06221 12 R12 -0.00407 0.00575 0.00000 0.06446 13 R13 0.05258 -0.17286 -0.00032 0.06551 14 R14 -0.00002 -0.02137 0.00000 0.06623 15 R15 0.00295 0.00430 0.00034 0.07148 16 R16 0.00402 0.00441 0.00000 0.07883 17 A1 0.10856 -0.11141 -0.00017 0.08141 18 A2 -0.05148 0.03841 0.00000 0.08250 19 A3 -0.02393 0.02795 0.00055 0.08340 20 A4 0.05072 -0.01293 0.00000 0.08624 21 A5 0.00930 -0.02245 -0.00002 0.09746 22 A6 -0.01417 0.01204 -0.00024 0.09947 23 A7 -0.00011 0.04232 0.00000 0.14848 24 A8 -0.00677 -0.02790 -0.00004 0.14850 25 A9 0.00678 -0.01048 0.00000 0.15929 26 A10 -0.10800 0.08301 -0.00070 0.16175 27 A11 0.05177 -0.03455 0.00000 0.19180 28 A12 0.02286 -0.02358 0.00212 0.31231 29 A13 -0.05039 0.03501 0.00059 0.34420 30 A14 -0.01003 0.00144 0.00000 0.34437 31 A15 0.01359 -0.00477 0.00000 0.34437 32 A16 -0.10800 0.08301 0.00023 0.34438 33 A17 -0.01003 0.00144 0.00000 0.34441 34 A18 -0.05039 0.03501 0.00000 0.34441 35 A19 0.02286 -0.02358 0.00013 0.34445 36 A20 0.05177 -0.03455 -0.00015 0.34466 37 A21 0.01359 -0.00477 0.00000 0.34597 38 A22 -0.00011 0.04232 0.00000 0.38457 39 A23 0.00678 -0.01048 0.00204 0.38738 40 A24 -0.00677 -0.02790 0.00000 0.40644 41 A25 0.10856 -0.11141 0.00040 0.41460 42 A26 0.00930 -0.02245 -0.00447 0.50713 43 A27 0.05072 -0.01293 0.000001000.00000 44 A28 -0.02393 0.02795 0.000001000.00000 45 A29 -0.05148 0.03841 0.000001000.00000 46 A30 -0.01417 0.01204 0.000001000.00000 47 D1 0.05527 -0.04371 0.000001000.00000 48 D2 0.05406 -0.05193 0.000001000.00000 49 D3 0.16999 -0.11958 0.000001000.00000 50 D4 0.16878 -0.12780 0.000001000.00000 51 D5 -0.01260 0.04013 0.000001000.00000 52 D6 -0.01381 0.03192 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00143 -0.00111 0.000001000.00000 55 D9 0.00670 -0.00649 0.000001000.00000 56 D10 -0.00670 0.00649 0.000001000.00000 57 D11 -0.00527 0.00537 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00143 0.00111 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00527 -0.00537 0.000001000.00000 62 D16 0.05630 -0.05645 0.000001000.00000 63 D17 0.17085 -0.14235 0.000001000.00000 64 D18 -0.01191 -0.01347 0.000001000.00000 65 D19 0.05457 -0.05197 0.000001000.00000 66 D20 0.16912 -0.13787 0.000001000.00000 67 D21 -0.01364 -0.00900 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00206 -0.00969 0.000001000.00000 70 D24 0.00724 -0.00977 0.000001000.00000 71 D25 -0.00724 0.00977 0.000001000.00000 72 D26 -0.00518 0.00008 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00206 0.00969 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00518 -0.00008 0.000001000.00000 77 D31 -0.05630 0.05645 0.000001000.00000 78 D32 -0.05457 0.05197 0.000001000.00000 79 D33 0.01191 0.01347 0.000001000.00000 80 D34 0.01364 0.00900 0.000001000.00000 81 D35 -0.17085 0.14235 0.000001000.00000 82 D36 -0.16912 0.13787 0.000001000.00000 83 D37 -0.05527 0.04371 0.000001000.00000 84 D38 0.01260 -0.04013 0.000001000.00000 85 D39 -0.16999 0.11958 0.000001000.00000 86 D40 -0.05406 0.05193 0.000001000.00000 87 D41 0.01381 -0.03192 0.000001000.00000 88 D42 -0.16878 0.12780 0.000001000.00000 RFO step: Lambda0=2.347601521D-06 Lambda=-1.21040062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665058 RMS(Int)= 0.00003175 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001231 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61450 -0.00047 0.00000 -0.00082 -0.00082 2.61368 R2 4.00358 0.00151 0.00000 -0.00285 -0.00284 4.00073 R3 2.02976 0.00000 0.00000 0.00022 0.00022 2.02998 R4 2.03058 0.00004 0.00000 0.00035 0.00035 2.03094 R5 2.61276 -0.00081 0.00000 0.00114 0.00114 2.61390 R6 2.03548 -0.00076 0.00000 -0.00078 -0.00078 2.03470 R7 4.00248 0.00271 0.00000 -0.01036 -0.01036 3.99212 R8 2.02926 0.00013 0.00000 0.00063 0.00063 2.02989 R9 2.02930 0.00043 0.00000 0.00170 0.00170 2.03100 R10 2.61276 -0.00081 0.00000 0.00114 0.00114 2.61390 R11 2.02930 0.00043 0.00000 0.00170 0.00170 2.03100 R12 2.02926 0.00013 0.00000 0.00063 0.00063 2.02989 R13 2.61450 -0.00047 0.00000 -0.00082 -0.00082 2.61368 R14 2.03548 -0.00076 0.00000 -0.00078 -0.00078 2.03470 R15 2.03058 0.00004 0.00000 0.00035 0.00035 2.03094 R16 2.02976 0.00000 0.00000 0.00022 0.00022 2.02998 A1 1.80406 0.00016 0.00000 0.00399 0.00395 1.80801 A2 2.08838 -0.00024 0.00000 -0.00115 -0.00116 2.08722 A3 2.07003 0.00020 0.00000 0.00099 0.00100 2.07103 A4 1.75673 0.00064 0.00000 0.00395 0.00396 1.76069 A5 1.61657 -0.00092 0.00000 -0.00796 -0.00795 1.60862 A6 1.99893 0.00010 0.00000 -0.00005 -0.00004 1.99888 A7 2.10934 0.00158 0.00000 0.00343 0.00341 2.11275 A8 2.05234 -0.00070 0.00000 -0.00105 -0.00105 2.05129 A9 2.05507 -0.00090 0.00000 -0.00308 -0.00307 2.05200 A10 1.80443 -0.00004 0.00000 0.00529 0.00526 1.80969 A11 2.09149 -0.00024 0.00000 -0.00434 -0.00436 2.08714 A12 2.06889 0.00012 0.00000 0.00074 0.00072 2.06961 A13 1.76193 0.00061 0.00000 0.00263 0.00266 1.76459 A14 1.60311 -0.00039 0.00000 0.00315 0.00315 1.60625 A15 2.00066 0.00003 0.00000 -0.00206 -0.00208 1.99858 A16 1.80443 -0.00004 0.00000 0.00529 0.00526 1.80969 A17 1.60311 -0.00039 0.00000 0.00315 0.00315 1.60625 A18 1.76193 0.00061 0.00000 0.00263 0.00266 1.76459 A19 2.06889 0.00012 0.00000 0.00074 0.00072 2.06961 A20 2.09149 -0.00024 0.00000 -0.00434 -0.00436 2.08714 A21 2.00066 0.00003 0.00000 -0.00206 -0.00208 1.99858 A22 2.10934 0.00158 0.00000 0.00343 0.00341 2.11275 A23 2.05507 -0.00090 0.00000 -0.00308 -0.00307 2.05200 A24 2.05234 -0.00070 0.00000 -0.00105 -0.00105 2.05129 A25 1.80406 0.00016 0.00000 0.00399 0.00395 1.80801 A26 1.61657 -0.00092 0.00000 -0.00796 -0.00795 1.60862 A27 1.75673 0.00064 0.00000 0.00395 0.00396 1.76069 A28 2.07003 0.00020 0.00000 0.00099 0.00100 2.07103 A29 2.08838 -0.00024 0.00000 -0.00115 -0.00116 2.08722 A30 1.99893 0.00010 0.00000 -0.00005 -0.00004 1.99888 D1 1.13829 -0.00092 0.00000 -0.01169 -0.01169 1.12660 D2 -1.61124 -0.00064 0.00000 -0.00898 -0.00898 -1.62021 D3 3.07086 -0.00013 0.00000 -0.00453 -0.00454 3.06631 D4 0.32132 0.00015 0.00000 -0.00182 -0.00183 0.31950 D5 -0.61667 0.00001 0.00000 -0.00494 -0.00494 -0.62161 D6 2.91698 0.00029 0.00000 -0.00224 -0.00223 2.91475 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09842 0.00004 0.00000 0.00060 0.00061 -2.09781 D9 2.16780 0.00006 0.00000 0.00193 0.00194 2.16974 D10 -2.16780 -0.00006 0.00000 -0.00193 -0.00194 -2.16974 D11 2.01696 -0.00002 0.00000 -0.00133 -0.00133 2.01563 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09842 -0.00004 0.00000 -0.00060 -0.00061 2.09781 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01696 0.00002 0.00000 0.00133 0.00133 -2.01563 D16 -1.13849 0.00103 0.00000 0.01102 0.01103 -1.12746 D17 -3.07925 0.00041 0.00000 0.00607 0.00609 -3.07316 D18 0.60033 0.00058 0.00000 0.01813 0.01813 0.61846 D19 1.61045 0.00079 0.00000 0.00875 0.00875 1.61921 D20 -0.33031 0.00017 0.00000 0.00380 0.00381 -0.32650 D21 -2.93392 0.00034 0.00000 0.01586 0.01585 -2.91807 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09330 0.00001 0.00000 0.00262 0.00262 2.09592 D24 -2.17355 0.00002 0.00000 0.00157 0.00156 -2.17199 D25 2.17355 -0.00002 0.00000 -0.00157 -0.00156 2.17199 D26 -2.01634 -0.00002 0.00000 0.00105 0.00106 -2.01528 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09330 -0.00001 0.00000 -0.00262 -0.00262 -2.09592 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01634 0.00002 0.00000 -0.00105 -0.00106 2.01528 D31 1.13849 -0.00103 0.00000 -0.01102 -0.01103 1.12746 D32 -1.61045 -0.00079 0.00000 -0.00875 -0.00875 -1.61921 D33 -0.60033 -0.00058 0.00000 -0.01813 -0.01813 -0.61846 D34 2.93392 -0.00034 0.00000 -0.01586 -0.01585 2.91807 D35 3.07925 -0.00041 0.00000 -0.00607 -0.00609 3.07316 D36 0.33031 -0.00017 0.00000 -0.00380 -0.00381 0.32650 D37 -1.13829 0.00092 0.00000 0.01169 0.01169 -1.12660 D38 0.61667 -0.00001 0.00000 0.00494 0.00494 0.62161 D39 -3.07086 0.00013 0.00000 0.00453 0.00454 -3.06631 D40 1.61124 0.00064 0.00000 0.00898 0.00898 1.62021 D41 -2.91698 -0.00029 0.00000 0.00224 0.00223 -2.91475 D42 -0.32132 -0.00015 0.00000 0.00182 0.00183 -0.31950 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.028066 0.001800 NO RMS Displacement 0.006657 0.001200 NO Predicted change in Energy=-5.962400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.123119 -2.246167 0.264878 2 6 0 -7.875798 -1.088202 0.190352 3 6 0 -7.338461 0.080534 -0.318193 4 6 0 -5.811415 0.568695 1.057543 5 6 0 -5.875568 -0.448775 1.992387 6 6 0 -5.592778 -1.756953 1.643583 7 1 0 -7.540538 -3.121275 0.727362 8 1 0 -8.722637 -1.001778 0.849677 9 1 0 -6.487051 -0.287114 2.863747 10 1 0 -4.822817 -1.941754 0.916918 11 1 0 -5.717056 -2.538351 2.370161 12 1 0 -6.411912 -2.449750 -0.514719 13 1 0 -7.922862 0.981750 -0.306957 14 1 0 -6.637919 0.013499 -1.130504 15 1 0 -5.055791 0.519268 0.294857 16 1 0 -6.096751 1.565514 1.338211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383098 0.000000 3 C 2.408294 1.383218 0.000000 4 C 3.205047 2.785499 2.112538 0.000000 5 C 2.787703 2.767150 2.785499 1.383218 0.000000 6 C 2.117097 2.787703 3.205047 2.408294 1.383098 7 H 1.074218 2.129358 3.374255 4.088369 3.393327 8 H 2.109253 1.076715 2.109802 3.314333 3.117275 9 H 3.316110 3.117275 3.314333 2.109802 1.076715 10 H 2.410231 3.252252 3.455953 2.701750 2.119882 11 H 2.548451 3.393327 4.088369 3.374255 2.129358 12 H 1.074725 2.119882 2.701750 3.455953 3.252252 13 H 3.374319 2.129373 1.074170 2.547682 3.394819 14 H 2.699740 2.119139 1.074757 2.403934 3.247664 15 H 3.452879 3.247664 2.403934 1.074757 2.119139 16 H 4.090768 3.394819 2.547682 1.074170 2.129373 6 7 8 9 10 6 C 0.000000 7 H 2.548451 0.000000 8 H 3.316110 2.429935 0.000000 9 H 2.109253 3.702221 3.092744 0.000000 10 H 1.074725 2.968705 4.012066 3.049205 0.000000 11 H 1.074218 2.522633 3.702221 2.429935 1.807625 12 H 2.410231 1.807625 3.049205 4.012066 2.198378 13 H 4.090768 4.248623 2.431425 3.704717 4.433399 14 H 3.452879 3.754090 3.049255 4.008387 3.362967 15 H 2.699740 4.428835 4.008387 3.049255 2.549092 16 H 3.374319 4.942029 3.704717 2.431425 3.755173 11 12 13 14 15 11 H 0.000000 12 H 2.968705 0.000000 13 H 4.942029 3.755173 0.000000 14 H 4.428835 2.549092 1.807434 0.000000 15 H 3.754090 3.362967 2.965833 2.188740 0.000000 16 H 4.248623 4.433399 2.526270 2.965833 1.807434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374051 1.158577 1.058549 2 6 0 -0.374051 -0.185788 1.383575 3 6 0 0.695959 -0.998956 1.056269 4 6 0 0.695959 -0.998956 -1.056269 5 6 0 -0.374051 -0.185788 -1.383575 6 6 0 -0.374051 1.158577 -1.058549 7 1 0 -1.245329 1.753307 1.261316 8 1 0 -1.327680 -0.658445 1.546372 9 1 0 -1.327680 -0.658445 -1.546372 10 1 0 0.554183 1.698730 -1.099189 11 1 0 -1.245329 1.753307 -1.261316 12 1 0 0.554183 1.698730 1.099189 13 1 0 0.644691 -2.051771 1.263135 14 1 0 1.686989 -0.584819 1.094370 15 1 0 1.686989 -0.584819 -1.094370 16 1 0 0.644691 -2.051771 -1.263135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422465 3.8105299 2.4060684 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4444545748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973661 0.000000 0.000000 -0.228002 Ang= -26.36 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602668461 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002351292 -0.000255457 -0.000914397 2 6 0.001449839 -0.000691637 -0.000437668 3 6 -0.001619973 -0.000057986 -0.000906792 4 6 0.000946023 0.000762303 0.001404949 5 6 0.000577835 -0.000970396 -0.001223269 6 6 0.001052076 0.000832520 0.002151744 7 1 -0.000158698 0.000067309 -0.000159218 8 1 -0.000010855 -0.000087580 -0.000568570 9 1 0.000565040 0.000096520 -0.000049739 10 1 -0.000398728 -0.000006103 -0.000154436 11 1 0.000134558 0.000161056 0.000104981 12 1 0.000165387 0.000174232 0.000353783 13 1 -0.000074019 -0.000058567 0.000042532 14 1 -0.000140121 0.000033858 0.000122070 15 1 -0.000119928 0.000040313 0.000140262 16 1 -0.000017145 -0.000040386 0.000093770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351292 RMS 0.000743507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029293 RMS 0.000420530 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 --- -0.23505 0.00587 0.01393 0.01577 0.02003 Eigenvalues --- 0.03064 0.04141 0.04707 0.05295 0.06024 Eigenvalues --- 0.06220 0.06447 0.06589 0.06642 0.07146 Eigenvalues --- 0.07871 0.08163 0.08271 0.08319 0.08648 Eigenvalues --- 0.09792 0.09974 0.14846 0.14847 0.15993 Eigenvalues --- 0.16099 0.19242 0.30590 0.34429 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34463 Eigenvalues --- 0.34476 0.34597 0.38289 0.38469 0.40668 Eigenvalues --- 0.41496 0.493331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58355 -0.56626 -0.17443 -0.17443 0.17065 R10 D35 D17 D36 D20 1 0.17065 0.13687 -0.13687 0.13315 -0.13315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05247 -0.17443 0.00061 -0.23505 2 R2 -0.57612 0.58355 0.00000 0.00587 3 R3 0.00400 0.00429 0.00000 0.01393 4 R4 0.00293 0.00380 0.00073 0.01577 5 R5 -0.05262 0.17065 0.00000 0.02003 6 R6 -0.00003 -0.02165 0.00027 0.03064 7 R7 0.57459 -0.56626 0.00000 0.04141 8 R8 -0.00409 0.00598 0.00046 0.04707 9 R9 -0.00302 0.00221 0.00000 0.05295 10 R10 -0.05262 0.17065 -0.00011 0.06024 11 R11 -0.00302 0.00221 0.00000 0.06220 12 R12 -0.00409 0.00598 0.00000 0.06447 13 R13 0.05247 -0.17443 -0.00001 0.06589 14 R14 -0.00003 -0.02165 0.00000 0.06642 15 R15 0.00293 0.00380 -0.00004 0.07146 16 R16 0.00400 0.00429 0.00000 0.07871 17 A1 0.10886 -0.10850 -0.00001 0.08163 18 A2 -0.05204 0.03757 0.00000 0.08271 19 A3 -0.02358 0.02818 0.00026 0.08319 20 A4 0.05093 -0.00929 0.00000 0.08648 21 A5 0.00878 -0.02732 0.00034 0.09792 22 A6 -0.01401 0.01169 -0.00012 0.09974 23 A7 -0.00012 0.04600 0.00000 0.14846 24 A8 -0.00659 -0.02925 0.00004 0.14847 25 A9 0.00654 -0.01290 0.00000 0.15993 26 A10 -0.10790 0.08580 -0.00060 0.16099 27 A11 0.05255 -0.03786 0.00000 0.19242 28 A12 0.02371 -0.02382 0.00189 0.30590 29 A13 -0.05107 0.03772 -0.00001 0.34429 30 A14 -0.00989 0.00431 0.00000 0.34437 31 A15 0.01409 -0.00694 0.00000 0.34437 32 A16 -0.10790 0.08580 -0.00002 0.34440 33 A17 -0.00989 0.00431 0.00000 0.34441 34 A18 -0.05107 0.03772 0.00000 0.34441 35 A19 0.02371 -0.02382 0.00000 0.34463 36 A20 0.05255 -0.03786 -0.00034 0.34476 37 A21 0.01409 -0.00694 0.00000 0.34597 38 A22 -0.00012 0.04600 -0.00152 0.38289 39 A23 0.00654 -0.01290 0.00000 0.38469 40 A24 -0.00659 -0.02925 0.00000 0.40668 41 A25 0.10886 -0.10850 -0.00037 0.41496 42 A26 0.00878 -0.02732 -0.00277 0.49333 43 A27 0.05093 -0.00929 0.000001000.00000 44 A28 -0.02358 0.02818 0.000001000.00000 45 A29 -0.05204 0.03757 0.000001000.00000 46 A30 -0.01401 0.01169 0.000001000.00000 47 D1 0.05438 -0.05153 0.000001000.00000 48 D2 0.05341 -0.05880 0.000001000.00000 49 D3 0.16935 -0.12131 0.000001000.00000 50 D4 0.16838 -0.12858 0.000001000.00000 51 D5 -0.01314 0.03625 0.000001000.00000 52 D6 -0.01411 0.02899 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00192 -0.00120 0.000001000.00000 55 D9 0.00748 -0.00566 0.000001000.00000 56 D10 -0.00748 0.00566 0.000001000.00000 57 D11 -0.00556 0.00446 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00192 0.00120 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00556 -0.00446 0.000001000.00000 62 D16 0.05626 -0.04759 0.000001000.00000 63 D17 0.17067 -0.13687 0.000001000.00000 64 D18 -0.01169 0.00051 0.000001000.00000 65 D19 0.05437 -0.04387 0.000001000.00000 66 D20 0.16879 -0.13315 0.000001000.00000 67 D21 -0.01358 0.00423 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00215 -0.00797 0.000001000.00000 70 D24 0.00753 -0.00909 0.000001000.00000 71 D25 -0.00753 0.00909 0.000001000.00000 72 D26 -0.00538 0.00112 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00215 0.00797 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00538 -0.00112 0.000001000.00000 77 D31 -0.05626 0.04759 0.000001000.00000 78 D32 -0.05437 0.04387 0.000001000.00000 79 D33 0.01169 -0.00051 0.000001000.00000 80 D34 0.01358 -0.00423 0.000001000.00000 81 D35 -0.17067 0.13687 0.000001000.00000 82 D36 -0.16879 0.13315 0.000001000.00000 83 D37 -0.05438 0.05153 0.000001000.00000 84 D38 0.01314 -0.03625 0.000001000.00000 85 D39 -0.16935 0.12131 0.000001000.00000 86 D40 -0.05341 0.05880 0.000001000.00000 87 D41 0.01411 -0.02899 0.000001000.00000 88 D42 -0.16838 0.12858 0.000001000.00000 RFO step: Lambda0=1.574685608D-06 Lambda=-7.86294225D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577705 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61368 -0.00083 0.00000 -0.00106 -0.00106 2.61262 R2 4.00073 0.00203 0.00000 0.00657 0.00657 4.00730 R3 2.02998 -0.00006 0.00000 -0.00029 -0.00029 2.02969 R4 2.03094 -0.00018 0.00000 -0.00076 -0.00076 2.03017 R5 2.61390 -0.00009 0.00000 0.00082 0.00082 2.61472 R6 2.03470 -0.00035 0.00000 0.00070 0.00070 2.03539 R7 3.99212 0.00176 0.00000 0.00586 0.00586 3.99798 R8 2.02989 -0.00001 0.00000 0.00003 0.00003 2.02992 R9 2.03100 -0.00019 0.00000 -0.00057 -0.00057 2.03043 R10 2.61390 -0.00009 0.00000 0.00082 0.00082 2.61472 R11 2.03100 -0.00019 0.00000 -0.00057 -0.00057 2.03043 R12 2.02989 -0.00001 0.00000 0.00003 0.00003 2.02992 R13 2.61368 -0.00083 0.00000 -0.00106 -0.00106 2.61262 R14 2.03470 -0.00035 0.00000 0.00070 0.00070 2.03539 R15 2.03094 -0.00018 0.00000 -0.00076 -0.00076 2.03017 R16 2.02998 -0.00006 0.00000 -0.00029 -0.00029 2.02969 A1 1.80801 -0.00006 0.00000 0.00128 0.00127 1.80929 A2 2.08722 -0.00010 0.00000 -0.00024 -0.00025 2.08698 A3 2.07103 0.00009 0.00000 0.00033 0.00033 2.07136 A4 1.76069 0.00043 0.00000 0.00389 0.00389 1.76458 A5 1.60862 -0.00047 0.00000 -0.00533 -0.00533 1.60329 A6 1.99888 0.00006 0.00000 -0.00014 -0.00014 1.99875 A7 2.11275 0.00109 0.00000 0.00278 0.00277 2.11552 A8 2.05129 -0.00051 0.00000 0.00068 0.00068 2.05197 A9 2.05200 -0.00054 0.00000 -0.00080 -0.00081 2.05119 A10 1.80969 -0.00008 0.00000 0.00124 0.00124 1.81093 A11 2.08714 -0.00008 0.00000 -0.00253 -0.00253 2.08461 A12 2.06961 0.00004 0.00000 0.00194 0.00193 2.07154 A13 1.76459 0.00034 0.00000 -0.00138 -0.00138 1.76321 A14 1.60625 -0.00024 0.00000 0.00414 0.00413 1.61039 A15 1.99858 0.00002 0.00000 -0.00136 -0.00136 1.99721 A16 1.80969 -0.00008 0.00000 0.00124 0.00124 1.81093 A17 1.60625 -0.00024 0.00000 0.00414 0.00413 1.61039 A18 1.76459 0.00034 0.00000 -0.00138 -0.00138 1.76321 A19 2.06961 0.00004 0.00000 0.00194 0.00193 2.07154 A20 2.08714 -0.00008 0.00000 -0.00253 -0.00253 2.08461 A21 1.99858 0.00002 0.00000 -0.00136 -0.00136 1.99721 A22 2.11275 0.00109 0.00000 0.00278 0.00277 2.11552 A23 2.05200 -0.00054 0.00000 -0.00080 -0.00081 2.05119 A24 2.05129 -0.00051 0.00000 0.00068 0.00068 2.05197 A25 1.80801 -0.00006 0.00000 0.00128 0.00127 1.80929 A26 1.60862 -0.00047 0.00000 -0.00533 -0.00533 1.60329 A27 1.76069 0.00043 0.00000 0.00389 0.00389 1.76458 A28 2.07103 0.00009 0.00000 0.00033 0.00033 2.07136 A29 2.08722 -0.00010 0.00000 -0.00024 -0.00025 2.08698 A30 1.99888 0.00006 0.00000 -0.00014 -0.00014 1.99875 D1 1.12660 -0.00046 0.00000 -0.00415 -0.00414 1.12246 D2 -1.62021 -0.00044 0.00000 -0.01144 -0.01144 -1.63166 D3 3.06631 -0.00002 0.00000 0.00148 0.00148 3.06779 D4 0.31950 0.00000 0.00000 -0.00582 -0.00582 0.31368 D5 -0.62161 0.00011 0.00000 0.00133 0.00133 -0.62029 D6 2.91475 0.00013 0.00000 -0.00597 -0.00597 2.90878 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09781 0.00006 0.00000 0.00103 0.00103 -2.09678 D9 2.16974 0.00005 0.00000 0.00189 0.00190 2.17164 D10 -2.16974 -0.00005 0.00000 -0.00189 -0.00190 -2.17164 D11 2.01563 0.00001 0.00000 -0.00086 -0.00086 2.01476 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09781 -0.00006 0.00000 -0.00103 -0.00103 2.09678 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01563 -0.00001 0.00000 0.00086 0.00086 -2.01476 D16 -1.12746 0.00047 0.00000 0.00417 0.00417 -1.12329 D17 -3.07316 0.00014 0.00000 0.00625 0.00625 -3.06692 D18 0.61846 0.00015 0.00000 0.01050 0.01050 0.62896 D19 1.61921 0.00045 0.00000 0.01179 0.01179 1.63099 D20 -0.32650 0.00012 0.00000 0.01387 0.01386 -0.31264 D21 -2.91807 0.00013 0.00000 0.01812 0.01812 -2.89995 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09592 -0.00004 0.00000 0.00351 0.00351 2.09943 D24 -2.17199 -0.00003 0.00000 0.00289 0.00289 -2.16909 D25 2.17199 0.00003 0.00000 -0.00289 -0.00289 2.16909 D26 -2.01528 -0.00001 0.00000 0.00062 0.00062 -2.01467 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09592 0.00004 0.00000 -0.00351 -0.00351 -2.09943 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01528 0.00001 0.00000 -0.00062 -0.00062 2.01467 D31 1.12746 -0.00047 0.00000 -0.00417 -0.00417 1.12329 D32 -1.61921 -0.00045 0.00000 -0.01179 -0.01179 -1.63099 D33 -0.61846 -0.00015 0.00000 -0.01050 -0.01050 -0.62896 D34 2.91807 -0.00013 0.00000 -0.01812 -0.01812 2.89995 D35 3.07316 -0.00014 0.00000 -0.00625 -0.00625 3.06692 D36 0.32650 -0.00012 0.00000 -0.01387 -0.01386 0.31264 D37 -1.12660 0.00046 0.00000 0.00415 0.00414 -1.12246 D38 0.62161 -0.00011 0.00000 -0.00133 -0.00133 0.62029 D39 -3.06631 0.00002 0.00000 -0.00148 -0.00148 -3.06779 D40 1.62021 0.00044 0.00000 0.01144 0.01144 1.63166 D41 -2.91475 -0.00013 0.00000 0.00597 0.00597 -2.90878 D42 -0.31950 0.00000 0.00000 0.00582 0.00582 -0.31368 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.025247 0.001800 NO RMS Displacement 0.005776 0.001200 NO Predicted change in Energy=-3.863285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.125118 -2.247788 0.265003 2 6 0 -7.876307 -1.089795 0.186389 3 6 0 -7.338974 0.080407 -0.319961 4 6 0 -5.809685 0.569285 1.057796 5 6 0 -5.871281 -0.448835 1.992743 6 6 0 -5.592264 -1.757771 1.645972 7 1 0 -7.545937 -3.122467 0.724860 8 1 0 -8.730545 -1.004621 0.836874 9 1 0 -6.473691 -0.283158 2.870104 10 1 0 -4.826502 -1.945813 0.916305 11 1 0 -5.714059 -2.536859 2.375224 12 1 0 -6.409813 -2.451960 -0.510121 13 1 0 -7.924986 0.980529 -0.304314 14 1 0 -6.642673 0.017559 -1.135848 15 1 0 -5.051901 0.526091 0.297300 16 1 0 -6.098736 1.564338 1.340979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382539 0.000000 3 C 2.410064 1.383651 0.000000 4 C 3.208549 2.789771 2.115642 0.000000 5 C 2.791671 2.773783 2.789771 1.383651 0.000000 6 C 2.120574 2.791671 3.208549 2.410064 1.382539 7 H 1.074067 2.128580 3.375335 4.093220 3.400046 8 H 2.109477 1.077083 2.109982 3.325268 3.133739 9 H 3.327263 3.133739 3.325268 2.109982 1.077083 10 H 2.408115 3.250669 3.456361 2.704142 2.119251 11 H 2.554933 3.400046 4.093220 3.375335 2.128580 12 H 1.074321 2.119251 2.704142 3.456361 3.250669 13 H 3.374306 2.128238 1.074185 2.549306 3.396654 14 H 2.706831 2.120470 1.074456 2.410466 3.255865 15 H 3.463189 3.255865 2.410466 1.074456 2.120470 16 H 4.091881 3.396654 2.549306 1.074185 2.128238 6 7 8 9 10 6 C 0.000000 7 H 2.554933 0.000000 8 H 3.327263 2.429221 0.000000 9 H 2.109477 3.716647 3.122166 0.000000 10 H 1.074321 2.969258 4.016677 3.048767 0.000000 11 H 1.074067 2.534249 3.716647 2.429221 1.807079 12 H 2.408115 1.807079 3.048767 4.016677 2.190376 13 H 4.091881 4.247052 2.427356 3.712154 4.433281 14 H 3.463189 3.760038 3.048884 4.020776 3.371148 15 H 2.706831 4.440158 4.020776 3.048884 2.558179 16 H 3.374306 4.943697 3.712154 2.427356 3.757670 11 12 13 14 15 11 H 0.000000 12 H 2.969258 0.000000 13 H 4.943697 3.757670 0.000000 14 H 4.440158 2.558179 1.806401 0.000000 15 H 3.760038 3.371148 2.970365 2.200699 0.000000 16 H 4.247052 4.433281 2.526462 2.970365 1.806401 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372723 1.159842 1.060287 2 6 0 -0.372723 -0.183565 1.386892 3 6 0 0.693716 -1.001433 1.057821 4 6 0 0.693716 -1.001433 -1.057821 5 6 0 -0.372723 -0.183565 -1.386892 6 6 0 -0.372723 1.159842 -1.060287 7 1 0 -1.242094 1.755689 1.267124 8 1 0 -1.325739 -0.654230 1.561083 9 1 0 -1.325739 -0.654230 -1.561083 10 1 0 0.555892 1.698936 -1.095188 11 1 0 -1.242094 1.755689 -1.267124 12 1 0 0.555892 1.698936 1.095188 13 1 0 0.634764 -2.054146 1.263231 14 1 0 1.687556 -0.595316 1.100349 15 1 0 1.687556 -0.595316 -1.100349 16 1 0 0.634764 -2.054146 -1.263231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400208 3.7980010 2.3985961 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2712345997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001287 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602714440 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002569892 -0.000155520 -0.001319797 2 6 0.000995498 -0.000602209 -0.000065874 3 6 -0.001365813 0.000230798 -0.000366591 4 6 0.000329523 0.000772757 0.001160760 5 6 0.000218380 -0.000850636 -0.000765990 6 6 0.001410205 0.001116824 0.002265926 7 1 -0.000084307 -0.000003385 0.000051488 8 1 0.000532383 -0.000067747 -0.000283304 9 1 0.000265387 -0.000153100 -0.000523844 10 1 -0.000212502 -0.000034832 -0.000340224 11 1 -0.000043548 0.000009644 0.000088209 12 1 0.000341515 0.000142274 0.000158897 13 1 -0.000146813 -0.000045731 -0.000139084 14 1 0.000483467 -0.000078360 0.000330042 15 1 -0.000306314 -0.000330834 -0.000381482 16 1 0.000152830 0.000050058 0.000130869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569892 RMS 0.000727825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828586 RMS 0.000344432 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 --- -0.23798 0.00586 0.01390 0.01805 0.01996 Eigenvalues --- 0.03495 0.04135 0.04399 0.05296 0.06048 Eigenvalues --- 0.06220 0.06446 0.06650 0.06667 0.07268 Eigenvalues --- 0.07866 0.08169 0.08235 0.08276 0.08657 Eigenvalues --- 0.09847 0.09977 0.14888 0.14891 0.15987 Eigenvalues --- 0.16007 0.19262 0.29811 0.34429 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34463 Eigenvalues --- 0.34475 0.34597 0.37862 0.38482 0.40683 Eigenvalues --- 0.41477 0.481001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58970 -0.56164 -0.17647 -0.17647 0.17173 R10 D42 D4 D35 D17 1 0.17173 0.13925 -0.13925 0.12232 -0.12232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05246 -0.17647 0.00133 -0.23798 2 R2 -0.57598 0.58970 0.00000 0.00586 3 R3 0.00402 0.00430 0.00000 0.01390 4 R4 0.00295 0.00344 0.00027 0.01805 5 R5 -0.05255 0.17173 0.00000 0.01996 6 R6 -0.00002 -0.02190 -0.00011 0.03495 7 R7 0.57509 -0.56164 0.00000 0.04135 8 R8 -0.00407 0.00641 0.00025 0.04399 9 R9 -0.00300 0.00252 0.00000 0.05296 10 R10 -0.05255 0.17173 0.00006 0.06048 11 R11 -0.00300 0.00252 0.00000 0.06220 12 R12 -0.00407 0.00641 0.00000 0.06446 13 R13 0.05246 -0.17647 0.00000 0.06650 14 R14 -0.00002 -0.02190 0.00016 0.06667 15 R15 0.00295 0.00344 0.00034 0.07268 16 R16 0.00402 0.00430 0.00000 0.07866 17 A1 0.10869 -0.10409 0.00001 0.08169 18 A2 -0.05244 0.03688 0.00039 0.08235 19 A3 -0.02332 0.02872 0.00000 0.08276 20 A4 0.05105 -0.00078 0.00000 0.08657 21 A5 0.00884 -0.03981 0.00003 0.09847 22 A6 -0.01390 0.01126 -0.00014 0.09977 23 A7 -0.00003 0.05196 0.00000 0.14888 24 A8 -0.00655 -0.02850 0.00000 0.14891 25 A9 0.00650 -0.01548 -0.00030 0.15987 26 A10 -0.10816 0.09012 0.00000 0.16007 27 A11 0.05257 -0.04388 0.00000 0.19262 28 A12 0.02418 -0.02045 0.00124 0.29811 29 A13 -0.05144 0.03662 0.00005 0.34429 30 A14 -0.00932 0.01156 0.00000 0.34437 31 A15 0.01430 -0.01009 0.00000 0.34437 32 A16 -0.10816 0.09012 0.00001 0.34440 33 A17 -0.00932 0.01156 0.00000 0.34441 34 A18 -0.05144 0.03662 0.00000 0.34441 35 A19 0.02418 -0.02045 0.00004 0.34463 36 A20 0.05257 -0.04388 0.00019 0.34475 37 A21 0.01430 -0.01009 0.00000 0.34597 38 A22 -0.00003 0.05196 -0.00131 0.37862 39 A23 0.00650 -0.01548 0.00000 0.38482 40 A24 -0.00655 -0.02850 0.00000 0.40683 41 A25 0.10869 -0.10409 -0.00029 0.41477 42 A26 0.00884 -0.03981 -0.00218 0.48100 43 A27 0.05105 -0.00078 0.000001000.00000 44 A28 -0.02332 0.02872 0.000001000.00000 45 A29 -0.05244 0.03688 0.000001000.00000 46 A30 -0.01390 0.01126 0.000001000.00000 47 D1 0.05451 -0.06389 0.000001000.00000 48 D2 0.05337 -0.08272 0.000001000.00000 49 D3 0.16948 -0.12042 0.000001000.00000 50 D4 0.16834 -0.13925 0.000001000.00000 51 D5 -0.01298 0.03585 0.000001000.00000 52 D6 -0.01411 0.01702 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00228 0.00054 0.000001000.00000 55 D9 0.00790 -0.00166 0.000001000.00000 56 D10 -0.00790 0.00166 0.000001000.00000 57 D11 -0.00562 0.00220 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00228 -0.00054 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00562 -0.00220 0.000001000.00000 62 D16 0.05560 -0.03467 0.000001000.00000 63 D17 0.17018 -0.12232 0.000001000.00000 64 D18 -0.01210 0.02616 0.000001000.00000 65 D19 0.05396 -0.01863 0.000001000.00000 66 D20 0.16854 -0.10628 0.000001000.00000 67 D21 -0.01374 0.04220 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00202 -0.00084 0.000001000.00000 70 D24 0.00751 -0.00350 0.000001000.00000 71 D25 -0.00751 0.00350 0.000001000.00000 72 D26 -0.00549 0.00266 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00202 0.00084 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00549 -0.00266 0.000001000.00000 77 D31 -0.05560 0.03467 0.000001000.00000 78 D32 -0.05396 0.01863 0.000001000.00000 79 D33 0.01210 -0.02616 0.000001000.00000 80 D34 0.01374 -0.04220 0.000001000.00000 81 D35 -0.17018 0.12232 0.000001000.00000 82 D36 -0.16854 0.10628 0.000001000.00000 83 D37 -0.05451 0.06389 0.000001000.00000 84 D38 0.01298 -0.03585 0.000001000.00000 85 D39 -0.16948 0.12042 0.000001000.00000 86 D40 -0.05337 0.08272 0.000001000.00000 87 D41 0.01411 -0.01702 0.000001000.00000 88 D42 -0.16834 0.13925 0.000001000.00000 RFO step: Lambda0=7.456840372D-06 Lambda=-3.03799404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178520 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 -0.00087 0.00000 -0.00016 -0.00016 2.61246 R2 4.00730 0.00183 0.00000 0.00213 0.00213 4.00943 R3 2.02969 0.00006 0.00000 0.00010 0.00010 2.02979 R4 2.03017 0.00009 0.00000 0.00021 0.00021 2.03038 R5 2.61472 -0.00008 0.00000 -0.00117 -0.00117 2.61355 R6 2.03539 -0.00060 0.00000 -0.00066 -0.00066 2.03473 R7 3.99798 0.00068 0.00000 0.00864 0.00864 4.00663 R8 2.02992 0.00004 0.00000 0.00004 0.00004 2.02995 R9 2.03043 0.00007 0.00000 0.00017 0.00017 2.03059 R10 2.61472 -0.00008 0.00000 -0.00117 -0.00117 2.61355 R11 2.03043 0.00007 0.00000 0.00017 0.00017 2.03059 R12 2.02992 0.00004 0.00000 0.00004 0.00004 2.02995 R13 2.61262 -0.00087 0.00000 -0.00016 -0.00016 2.61246 R14 2.03539 -0.00060 0.00000 -0.00066 -0.00066 2.03473 R15 2.03017 0.00009 0.00000 0.00021 0.00021 2.03038 R16 2.02969 0.00006 0.00000 0.00010 0.00010 2.02979 A1 1.80929 -0.00018 0.00000 0.00004 0.00004 1.80933 A2 2.08698 -0.00001 0.00000 0.00036 0.00036 2.08733 A3 2.07136 0.00009 0.00000 0.00019 0.00019 2.07155 A4 1.76458 0.00026 0.00000 0.00105 0.00105 1.76563 A5 1.60329 -0.00034 0.00000 -0.00300 -0.00300 1.60029 A6 1.99875 0.00006 0.00000 0.00038 0.00038 1.99913 A7 2.11552 0.00086 0.00000 0.00171 0.00171 2.11723 A8 2.05197 -0.00042 0.00000 0.00015 0.00015 2.05211 A9 2.05119 -0.00041 0.00000 -0.00037 -0.00038 2.05081 A10 1.81093 -0.00003 0.00000 -0.00115 -0.00115 1.80978 A11 2.08461 -0.00002 0.00000 0.00056 0.00055 2.08516 A12 2.07154 0.00002 0.00000 0.00134 0.00133 2.07288 A13 1.76321 0.00026 0.00000 -0.00188 -0.00188 1.76133 A14 1.61039 -0.00043 0.00000 -0.00268 -0.00268 1.60771 A15 1.99721 0.00009 0.00000 0.00114 0.00113 1.99835 A16 1.81093 -0.00003 0.00000 -0.00115 -0.00115 1.80978 A17 1.61039 -0.00043 0.00000 -0.00268 -0.00268 1.60771 A18 1.76321 0.00026 0.00000 -0.00188 -0.00188 1.76133 A19 2.07154 0.00002 0.00000 0.00134 0.00133 2.07288 A20 2.08461 -0.00002 0.00000 0.00056 0.00055 2.08516 A21 1.99721 0.00009 0.00000 0.00114 0.00113 1.99835 A22 2.11552 0.00086 0.00000 0.00171 0.00171 2.11723 A23 2.05119 -0.00041 0.00000 -0.00037 -0.00038 2.05081 A24 2.05197 -0.00042 0.00000 0.00015 0.00015 2.05211 A25 1.80929 -0.00018 0.00000 0.00004 0.00004 1.80933 A26 1.60329 -0.00034 0.00000 -0.00300 -0.00300 1.60029 A27 1.76458 0.00026 0.00000 0.00105 0.00105 1.76563 A28 2.07136 0.00009 0.00000 0.00019 0.00019 2.07155 A29 2.08698 -0.00001 0.00000 0.00036 0.00036 2.08733 A30 1.99875 0.00006 0.00000 0.00038 0.00038 1.99913 D1 1.12246 -0.00031 0.00000 0.00050 0.00050 1.12295 D2 -1.63166 -0.00028 0.00000 -0.00367 -0.00367 -1.63533 D3 3.06779 -0.00012 0.00000 0.00201 0.00201 3.06980 D4 0.31368 -0.00009 0.00000 -0.00216 -0.00216 0.31152 D5 -0.62029 0.00017 0.00000 0.00398 0.00398 -0.61631 D6 2.90878 0.00020 0.00000 -0.00019 -0.00019 2.90859 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09678 0.00004 0.00000 0.00069 0.00069 -2.09609 D9 2.17164 0.00002 0.00000 0.00086 0.00086 2.17250 D10 -2.17164 -0.00002 0.00000 -0.00086 -0.00086 -2.17250 D11 2.01476 0.00002 0.00000 -0.00017 -0.00017 2.01459 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09678 -0.00004 0.00000 -0.00069 -0.00069 2.09609 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01476 -0.00002 0.00000 0.00017 0.00017 -2.01459 D16 -1.12329 0.00023 0.00000 0.00011 0.00011 -1.12318 D17 -3.06692 -0.00006 0.00000 0.00298 0.00299 -3.06393 D18 0.62896 -0.00029 0.00000 -0.00331 -0.00331 0.62565 D19 1.63099 0.00020 0.00000 0.00438 0.00438 1.63537 D20 -0.31264 -0.00009 0.00000 0.00726 0.00726 -0.30537 D21 -2.89995 -0.00032 0.00000 0.00097 0.00097 -2.89898 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09943 -0.00011 0.00000 0.00036 0.00036 2.09979 D24 -2.16909 -0.00008 0.00000 0.00065 0.00065 -2.16844 D25 2.16909 0.00008 0.00000 -0.00065 -0.00065 2.16844 D26 -2.01467 -0.00003 0.00000 -0.00029 -0.00029 -2.01495 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09943 0.00011 0.00000 -0.00036 -0.00036 -2.09979 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01467 0.00003 0.00000 0.00029 0.00029 2.01495 D31 1.12329 -0.00023 0.00000 -0.00011 -0.00011 1.12318 D32 -1.63099 -0.00020 0.00000 -0.00438 -0.00438 -1.63537 D33 -0.62896 0.00029 0.00000 0.00331 0.00331 -0.62565 D34 2.89995 0.00032 0.00000 -0.00097 -0.00097 2.89898 D35 3.06692 0.00006 0.00000 -0.00298 -0.00299 3.06393 D36 0.31264 0.00009 0.00000 -0.00726 -0.00726 0.30537 D37 -1.12246 0.00031 0.00000 -0.00050 -0.00050 -1.12295 D38 0.62029 -0.00017 0.00000 -0.00398 -0.00398 0.61631 D39 -3.06779 0.00012 0.00000 -0.00201 -0.00201 -3.06980 D40 1.63166 0.00028 0.00000 0.00367 0.00367 1.63533 D41 -2.90878 -0.00020 0.00000 0.00019 0.00019 -2.90859 D42 -0.31368 0.00009 0.00000 0.00216 0.00216 -0.31152 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-1.146775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.125818 -2.248302 0.265097 2 6 0 -7.876273 -1.090000 0.185504 3 6 0 -7.340621 0.079961 -0.321487 4 6 0 -5.808026 0.569896 1.059249 5 6 0 -5.870381 -0.448763 1.992639 6 6 0 -5.592149 -1.758025 1.646800 7 1 0 -7.547453 -3.123065 0.724170 8 1 0 -8.732379 -1.005237 0.833002 9 1 0 -6.469758 -0.281930 2.871428 10 1 0 -4.828560 -1.947101 0.914965 11 1 0 -5.713141 -2.536678 2.376726 12 1 0 -6.408028 -2.452020 -0.508000 13 1 0 -7.926021 0.980463 -0.303615 14 1 0 -6.642234 0.018633 -1.135821 15 1 0 -5.052305 0.526896 0.296568 16 1 0 -6.099325 1.564414 1.342079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382455 0.000000 3 C 2.410608 1.383029 0.000000 4 C 3.210841 2.792191 2.120216 0.000000 5 C 2.792645 2.774982 2.792191 1.383029 0.000000 6 C 2.121701 2.792645 3.210841 2.410608 1.382455 7 H 1.074120 2.128764 3.375730 4.095832 3.401981 8 H 2.109210 1.076734 2.108907 3.329275 3.137746 9 H 3.330165 3.137746 3.329275 2.108907 1.076734 10 H 2.406335 3.248891 3.456623 2.704708 2.119384 11 H 2.556911 3.401981 4.095832 3.375730 2.128764 12 H 1.074430 2.119384 2.704708 3.456623 3.248891 13 H 3.374712 2.128033 1.074204 2.551836 3.397223 14 H 2.708398 2.120806 1.074545 2.412080 3.255991 15 H 3.464415 3.255991 2.412080 1.074545 2.120806 16 H 4.092724 3.397223 2.551836 1.074204 2.128033 6 7 8 9 10 6 C 0.000000 7 H 2.556911 0.000000 8 H 3.330165 2.429216 0.000000 9 H 2.109210 3.720778 3.130145 0.000000 10 H 1.074430 2.968447 4.016669 3.048618 0.000000 11 H 1.074120 2.537615 3.720778 2.429216 1.807438 12 H 2.406335 1.807438 3.048618 4.016669 2.185061 13 H 4.092724 4.247186 2.425926 3.714194 4.432813 14 H 3.464415 3.761549 3.048488 4.022205 3.370348 15 H 2.708398 4.441938 4.022205 3.048488 2.559909 16 H 3.374712 4.944830 3.714194 2.425926 3.758724 11 12 13 14 15 11 H 0.000000 12 H 2.968447 0.000000 13 H 4.944830 3.758724 0.000000 14 H 4.441938 2.559909 1.807150 0.000000 15 H 3.761549 3.370348 2.970552 2.199532 0.000000 16 H 4.247186 4.432813 2.527078 2.970552 1.807150 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372284 1.160296 1.060851 2 6 0 -0.372284 -0.183017 1.387491 3 6 0 0.692827 -1.002242 1.060108 4 6 0 0.692827 -1.002242 -1.060108 5 6 0 -0.372284 -0.183017 -1.387491 6 6 0 -0.372284 1.160296 -1.060851 7 1 0 -1.241003 1.756797 1.268807 8 1 0 -1.324699 -0.652832 1.565072 9 1 0 -1.324699 -0.652832 -1.565072 10 1 0 0.556885 1.698853 -1.092531 11 1 0 -1.241003 1.756797 -1.268807 12 1 0 0.556885 1.698853 1.092531 13 1 0 0.631691 -2.055234 1.263539 14 1 0 1.687566 -0.597806 1.099766 15 1 0 1.687566 -0.597806 -1.099766 16 1 0 0.631691 -2.055234 -1.263539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393651 3.7928591 2.3957829 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2145370528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000422 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602733683 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001801145 -0.000271134 -0.001064227 2 6 0.000711618 -0.000296124 -0.000325499 3 6 -0.001251749 0.000151862 -0.000407383 4 6 0.000389162 0.000676423 0.001070936 5 6 0.000373337 -0.000404265 -0.000630261 6 6 0.001173607 0.000679824 0.001615767 7 1 -0.000066728 0.000050873 0.000018942 8 1 0.000403804 -0.000063844 -0.000012219 9 1 0.000014653 -0.000188246 -0.000362811 10 1 -0.000116423 0.000015013 -0.000081273 11 1 -0.000031824 0.000062032 0.000050387 12 1 0.000076742 0.000076764 0.000092753 13 1 -0.000161382 -0.000126988 -0.000261667 14 1 0.000376823 -0.000068700 0.000416922 15 1 -0.000386535 -0.000312728 -0.000270797 16 1 0.000296041 0.000019239 0.000150431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801145 RMS 0.000560223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526303 RMS 0.000276386 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22790 0.00585 0.01043 0.01391 0.01992 Eigenvalues --- 0.03278 0.04123 0.04568 0.05288 0.06052 Eigenvalues --- 0.06229 0.06439 0.06549 0.06641 0.07080 Eigenvalues --- 0.07864 0.07937 0.08207 0.08281 0.08665 Eigenvalues --- 0.09871 0.10027 0.14912 0.14921 0.15796 Eigenvalues --- 0.15996 0.19265 0.27655 0.34430 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34464 Eigenvalues --- 0.34510 0.34597 0.36691 0.38488 0.40688 Eigenvalues --- 0.41427 0.456601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.61821 -0.52164 -0.17784 -0.17784 0.16943 R5 D42 D4 D2 D40 1 0.16943 0.16501 -0.16501 -0.11707 0.11707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05252 -0.17784 0.00093 -0.22790 2 R2 -0.57544 0.61821 0.00000 0.00585 3 R3 0.00405 0.00414 0.00080 0.01043 4 R4 0.00298 0.00323 0.00000 0.01391 5 R5 -0.05249 0.16943 0.00000 0.01992 6 R6 0.00001 -0.02180 0.00021 0.03278 7 R7 0.57569 -0.52164 0.00000 0.04123 8 R8 -0.00404 0.00631 0.00024 0.04568 9 R9 -0.00297 0.00232 0.00000 0.05288 10 R10 -0.05249 0.16943 0.00007 0.06052 11 R11 -0.00297 0.00232 0.00000 0.06229 12 R12 -0.00404 0.00631 0.00000 0.06439 13 R13 0.05252 -0.17784 -0.00027 0.06549 14 R14 0.00001 -0.02180 0.00000 0.06641 15 R15 0.00298 0.00323 -0.00020 0.07080 16 R16 0.00405 0.00414 0.00000 0.07864 17 A1 0.10836 -0.10718 0.00022 0.07937 18 A2 -0.05247 0.04251 0.00003 0.08207 19 A3 -0.02312 0.03087 0.00000 0.08281 20 A4 0.05110 0.00573 0.00000 0.08665 21 A5 0.00914 -0.06763 0.00004 0.09871 22 A6 -0.01374 0.01534 -0.00001 0.10027 23 A7 0.00005 0.05943 0.00000 0.14912 24 A8 -0.00655 -0.02339 0.00004 0.14921 25 A9 0.00653 -0.01472 0.00046 0.15796 26 A10 -0.10855 0.08496 0.00000 0.15996 27 A11 0.05219 -0.04251 0.00000 0.19265 28 A12 0.02374 -0.00744 0.00146 0.27655 29 A13 -0.05136 0.01725 -0.00002 0.34430 30 A14 -0.00879 -0.00372 0.00000 0.34437 31 A15 0.01400 -0.00251 0.00000 0.34437 32 A16 -0.10855 0.08496 0.00000 0.34440 33 A17 -0.00879 -0.00372 0.00000 0.34441 34 A18 -0.05136 0.01725 0.00000 0.34441 35 A19 0.02374 -0.00744 -0.00001 0.34464 36 A20 0.05219 -0.04251 -0.00009 0.34510 37 A21 0.01400 -0.00251 0.00000 0.34597 38 A22 0.00005 0.05943 -0.00092 0.36691 39 A23 0.00653 -0.01472 0.00000 0.38488 40 A24 -0.00655 -0.02339 0.00000 0.40688 41 A25 0.10836 -0.10718 -0.00005 0.41427 42 A26 0.00914 -0.06763 -0.00132 0.45660 43 A27 0.05110 0.00573 0.000001000.00000 44 A28 -0.02312 0.03087 0.000001000.00000 45 A29 -0.05247 0.04251 0.000001000.00000 46 A30 -0.01374 0.01534 0.000001000.00000 47 D1 0.05513 -0.05886 0.000001000.00000 48 D2 0.05367 -0.11707 0.000001000.00000 49 D3 0.17001 -0.10680 0.000001000.00000 50 D4 0.16855 -0.16501 0.000001000.00000 51 D5 -0.01252 0.07504 0.000001000.00000 52 D6 -0.01399 0.01683 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00245 0.00670 0.000001000.00000 55 D9 0.00797 0.00595 0.000001000.00000 56 D10 -0.00797 -0.00595 0.000001000.00000 57 D11 -0.00552 0.00075 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00245 -0.00670 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00552 -0.00075 0.000001000.00000 62 D16 0.05480 -0.03850 0.000001000.00000 63 D17 0.16972 -0.09907 0.000001000.00000 64 D18 -0.01277 0.00561 0.000001000.00000 65 D19 0.05352 0.01783 0.000001000.00000 66 D20 0.16843 -0.04275 0.000001000.00000 67 D21 -0.01405 0.06193 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00206 0.00682 0.000001000.00000 70 D24 0.00759 0.00567 0.000001000.00000 71 D25 -0.00759 -0.00567 0.000001000.00000 72 D26 -0.00553 0.00115 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00206 -0.00682 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00553 -0.00115 0.000001000.00000 77 D31 -0.05480 0.03850 0.000001000.00000 78 D32 -0.05352 -0.01783 0.000001000.00000 79 D33 0.01277 -0.00561 0.000001000.00000 80 D34 0.01405 -0.06193 0.000001000.00000 81 D35 -0.16972 0.09907 0.000001000.00000 82 D36 -0.16843 0.04275 0.000001000.00000 83 D37 -0.05513 0.05886 0.000001000.00000 84 D38 0.01252 -0.07504 0.000001000.00000 85 D39 -0.17001 0.10680 0.000001000.00000 86 D40 -0.05367 0.11707 0.000001000.00000 87 D41 0.01399 -0.01683 0.000001000.00000 88 D42 -0.16855 0.16501 0.000001000.00000 RFO step: Lambda0=3.768316017D-06 Lambda=-8.06786826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509382 RMS(Int)= 0.00004302 Iteration 2 RMS(Cart)= 0.00003408 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003002 ClnCor: largest displacement from symmetrization is 3.03D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61246 -0.00055 0.00000 -0.00005 -0.00005 2.61242 R2 4.00943 0.00153 0.00000 0.01779 0.01780 4.02723 R3 2.02979 -0.00001 0.00000 -0.00034 -0.00034 2.02946 R4 2.03038 -0.00003 0.00000 -0.00039 -0.00039 2.02999 R5 2.61355 -0.00015 0.00000 -0.00344 -0.00344 2.61011 R6 2.03473 -0.00033 0.00000 -0.00003 -0.00003 2.03471 R7 4.00663 0.00084 0.00000 0.03643 0.03643 4.04305 R8 2.02995 -0.00002 0.00000 -0.00060 -0.00060 2.02935 R9 2.03059 -0.00007 0.00000 -0.00085 -0.00085 2.02975 R10 2.61355 -0.00015 0.00000 -0.00344 -0.00344 2.61011 R11 2.03059 -0.00007 0.00000 -0.00085 -0.00085 2.02975 R12 2.02995 -0.00002 0.00000 -0.00060 -0.00060 2.02935 R13 2.61246 -0.00055 0.00000 -0.00005 -0.00005 2.61242 R14 2.03473 -0.00033 0.00000 -0.00003 -0.00003 2.03471 R15 2.03038 -0.00003 0.00000 -0.00039 -0.00039 2.02999 R16 2.02979 -0.00001 0.00000 -0.00034 -0.00034 2.02946 A1 1.80933 -0.00014 0.00000 -0.00258 -0.00256 1.80677 A2 2.08733 -0.00003 0.00000 0.00088 0.00087 2.08821 A3 2.07155 0.00004 0.00000 0.00080 0.00079 2.07234 A4 1.76563 0.00019 0.00000 0.00047 0.00046 1.76610 A5 1.60029 -0.00015 0.00000 -0.00368 -0.00369 1.59660 A6 1.99913 0.00004 0.00000 0.00134 0.00134 2.00047 A7 2.11723 0.00068 0.00000 0.00422 0.00417 2.12139 A8 2.05211 -0.00037 0.00000 0.00074 0.00067 2.05279 A9 2.05081 -0.00030 0.00000 0.00176 0.00169 2.05250 A10 1.80978 -0.00004 0.00000 -0.00594 -0.00592 1.80386 A11 2.08516 -0.00002 0.00000 0.00254 0.00247 2.08763 A12 2.07288 0.00001 0.00000 0.00465 0.00455 2.07743 A13 1.76133 0.00029 0.00000 -0.00450 -0.00450 1.75683 A14 1.60771 -0.00036 0.00000 -0.01132 -0.01131 1.59640 A15 1.99835 0.00007 0.00000 0.00426 0.00417 2.00252 A16 1.80978 -0.00004 0.00000 -0.00594 -0.00592 1.80386 A17 1.60771 -0.00036 0.00000 -0.01132 -0.01131 1.59640 A18 1.76133 0.00029 0.00000 -0.00450 -0.00450 1.75683 A19 2.07288 0.00001 0.00000 0.00465 0.00455 2.07743 A20 2.08516 -0.00002 0.00000 0.00254 0.00247 2.08763 A21 1.99835 0.00007 0.00000 0.00426 0.00417 2.00252 A22 2.11723 0.00068 0.00000 0.00422 0.00417 2.12139 A23 2.05081 -0.00030 0.00000 0.00176 0.00169 2.05250 A24 2.05211 -0.00037 0.00000 0.00074 0.00067 2.05279 A25 1.80933 -0.00014 0.00000 -0.00258 -0.00256 1.80677 A26 1.60029 -0.00015 0.00000 -0.00368 -0.00369 1.59660 A27 1.76563 0.00019 0.00000 0.00047 0.00046 1.76610 A28 2.07155 0.00004 0.00000 0.00080 0.00079 2.07234 A29 2.08733 -0.00003 0.00000 0.00088 0.00087 2.08821 A30 1.99913 0.00004 0.00000 0.00134 0.00134 2.00047 D1 1.12295 -0.00022 0.00000 0.00738 0.00738 1.13034 D2 -1.63533 -0.00017 0.00000 -0.01254 -0.01254 -1.64787 D3 3.06980 -0.00009 0.00000 0.00657 0.00658 3.07638 D4 0.31152 -0.00005 0.00000 -0.01335 -0.01335 0.29817 D5 -0.61631 0.00003 0.00000 0.01303 0.01303 -0.60328 D6 2.90859 0.00007 0.00000 -0.00690 -0.00690 2.90170 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09609 0.00003 0.00000 0.00071 0.00071 -2.09538 D9 2.17250 -0.00001 0.00000 0.00013 0.00013 2.17263 D10 -2.17250 0.00001 0.00000 -0.00013 -0.00013 -2.17263 D11 2.01459 0.00003 0.00000 0.00058 0.00058 2.01517 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09609 -0.00003 0.00000 -0.00071 -0.00071 2.09538 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01459 -0.00003 0.00000 -0.00058 -0.00058 -2.01517 D16 -1.12318 0.00017 0.00000 -0.00568 -0.00569 -1.12887 D17 -3.06393 -0.00015 0.00000 0.00286 0.00287 -3.06106 D18 0.62565 -0.00029 0.00000 -0.02114 -0.02117 0.60447 D19 1.63537 0.00011 0.00000 0.01401 0.01402 1.64940 D20 -0.30537 -0.00021 0.00000 0.02256 0.02258 -0.28279 D21 -2.89898 -0.00034 0.00000 -0.00144 -0.00147 -2.90045 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09979 -0.00011 0.00000 0.00033 0.00035 2.10014 D24 -2.16844 -0.00008 0.00000 0.00149 0.00150 -2.16694 D25 2.16844 0.00008 0.00000 -0.00149 -0.00150 2.16694 D26 -2.01495 -0.00003 0.00000 -0.00116 -0.00116 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09979 0.00011 0.00000 -0.00033 -0.00035 -2.10014 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01495 0.00003 0.00000 0.00116 0.00116 2.01611 D31 1.12318 -0.00017 0.00000 0.00568 0.00569 1.12887 D32 -1.63537 -0.00011 0.00000 -0.01401 -0.01402 -1.64940 D33 -0.62565 0.00029 0.00000 0.02114 0.02117 -0.60447 D34 2.89898 0.00034 0.00000 0.00144 0.00147 2.90045 D35 3.06393 0.00015 0.00000 -0.00286 -0.00287 3.06106 D36 0.30537 0.00021 0.00000 -0.02256 -0.02258 0.28279 D37 -1.12295 0.00022 0.00000 -0.00738 -0.00738 -1.13034 D38 0.61631 -0.00003 0.00000 -0.01303 -0.01303 0.60328 D39 -3.06980 0.00009 0.00000 -0.00657 -0.00658 -3.07638 D40 1.63533 0.00017 0.00000 0.01254 0.01254 1.64787 D41 -2.90859 -0.00007 0.00000 0.00690 0.00690 -2.90170 D42 -0.31152 0.00005 0.00000 0.01335 0.01335 -0.29817 Item Value Threshold Converged? Maximum Force 0.001526 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.018661 0.001800 NO RMS Displacement 0.005104 0.001200 NO Predicted change in Energy=-3.873048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.129341 -2.250101 0.262414 2 6 0 -7.877112 -1.089980 0.184493 3 6 0 -7.347435 0.078122 -0.328070 4 6 0 -5.800906 0.572511 1.065218 5 6 0 -5.869399 -0.448161 1.993270 6 6 0 -5.588864 -1.757647 1.650250 7 1 0 -7.551586 -3.124440 0.721316 8 1 0 -8.739546 -1.008179 0.823900 9 1 0 -6.459883 -0.279424 2.877680 10 1 0 -4.828211 -1.947559 0.915883 11 1 0 -5.709809 -2.535667 2.380598 12 1 0 -6.408755 -2.452822 -0.508050 13 1 0 -7.930448 0.979694 -0.305848 14 1 0 -6.640350 0.019908 -1.134499 15 1 0 -5.054061 0.527008 0.294610 16 1 0 -6.096767 1.565879 1.346140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382431 0.000000 3 C 2.411816 1.381210 0.000000 4 C 3.221237 2.801818 2.139492 0.000000 5 C 2.798268 2.777502 2.801818 1.381210 0.000000 6 C 2.131119 2.798268 3.221237 2.411816 1.382431 7 H 1.073942 2.129126 3.376284 4.104948 3.407359 8 H 2.109597 1.076720 2.108332 3.345508 3.149412 9 H 3.342357 3.149412 3.345508 2.108332 1.076720 10 H 2.411172 3.250565 3.463711 2.705400 2.119677 11 H 2.565798 3.407359 4.104948 3.376284 2.129126 12 H 1.074223 2.119677 2.705400 3.463711 3.250565 13 H 3.375836 2.127634 1.073885 2.565262 3.401858 14 H 2.709874 2.121596 1.074097 2.418427 3.255210 15 H 3.467009 3.255210 2.418427 1.074097 2.121596 16 H 4.099069 3.401858 2.565262 1.073885 2.127634 6 7 8 9 10 6 C 0.000000 7 H 2.565798 0.000000 8 H 3.342357 2.429060 0.000000 9 H 2.109597 3.733073 3.153721 0.000000 10 H 1.074223 2.973159 4.023610 3.048553 0.000000 11 H 1.073942 2.547943 3.733073 2.429060 1.807893 12 H 2.411172 1.807893 3.048553 4.023610 2.186548 13 H 4.099069 4.247649 2.425409 3.725962 4.436813 14 H 3.467009 3.763154 3.049412 4.027375 3.370288 15 H 2.709874 4.444410 4.027375 3.049412 2.561341 16 H 3.375836 4.950353 3.725962 2.425409 3.760133 11 12 13 14 15 11 H 0.000000 12 H 2.973159 0.000000 13 H 4.950353 3.760133 0.000000 14 H 4.444410 2.561341 1.808923 0.000000 15 H 3.763154 3.370288 2.973059 2.194497 0.000000 16 H 4.247649 4.436813 2.536743 2.973059 1.808923 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178666 1.206113 1.065559 2 6 0 -0.414722 0.000064 1.388751 3 6 0 0.178666 -1.205700 1.069746 4 6 0 0.178666 -1.205700 -1.069746 5 6 0 -0.414722 0.000064 -1.388751 6 6 0 0.178666 1.206113 -1.065559 7 1 0 -0.337229 2.124681 1.273971 8 1 0 -1.474883 -0.000016 1.576861 9 1 0 -1.474883 -0.000016 -1.576861 10 1 0 1.250097 1.278384 -1.093274 11 1 0 -0.337229 2.124681 -1.273971 12 1 0 1.250097 1.278384 1.093274 13 1 0 -0.343266 -2.122959 1.268372 14 1 0 1.249628 -1.282954 1.097248 15 1 0 1.249628 -1.282954 -1.097248 16 1 0 -0.343266 -2.122959 -1.268372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5365831 3.7667940 2.3843000 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9240120590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973921 0.000000 0.000000 0.226889 Ang= 26.23 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602775884 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431580 -0.000159439 0.000542666 2 6 -0.000395087 0.000576425 -0.001586977 3 6 -0.001439432 -0.000528207 0.000344894 4 6 -0.000083447 -0.000094730 0.001566519 5 6 0.001319318 0.001124480 -0.000042447 6 6 -0.000477072 -0.000449913 -0.000275951 7 1 -0.000135729 -0.000011758 -0.000043940 8 1 0.000769688 0.000152482 0.000389478 9 1 -0.000452274 -0.000238151 -0.000711404 10 1 0.000121171 -0.000004002 0.000033339 11 1 0.000051406 0.000048065 0.000124653 12 1 -0.000035506 -0.000054089 -0.000107814 13 1 -0.000260723 -0.000099002 -0.000496200 14 1 0.000259766 -0.000133894 0.000232259 15 1 -0.000185631 -0.000276277 -0.000169005 16 1 0.000511971 0.000148010 0.000199930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586977 RMS 0.000549619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236775 RMS 0.000264925 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22572 0.00584 0.01266 0.01398 0.01976 Eigenvalues --- 0.02259 0.04085 0.04727 0.05265 0.06063 Eigenvalues --- 0.06261 0.06270 0.06418 0.06602 0.07075 Eigenvalues --- 0.07860 0.07925 0.08183 0.08283 0.08676 Eigenvalues --- 0.09852 0.10019 0.15012 0.15025 0.15742 Eigenvalues --- 0.15923 0.19243 0.27444 0.34430 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34464 Eigenvalues --- 0.34507 0.34597 0.36601 0.38508 0.40698 Eigenvalues --- 0.41420 0.454311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 0.60193 -0.55549 -0.17695 -0.17695 0.17259 R5 D42 D4 A1 A25 1 0.17259 0.14289 -0.14289 -0.11204 -0.11204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05271 -0.17695 -0.00116 -0.22572 2 R2 -0.57404 0.60193 0.00000 0.00584 3 R3 0.00414 0.00399 0.00010 0.01266 4 R4 0.00306 0.00324 0.00000 0.01398 5 R5 -0.05238 0.17259 0.00000 0.01976 6 R6 0.00007 -0.02026 -0.00041 0.02259 7 R7 0.57702 -0.55549 0.00000 0.04085 8 R8 -0.00396 0.00607 -0.00034 0.04727 9 R9 -0.00289 0.00223 0.00000 0.05265 10 R10 -0.05238 0.17259 0.00006 0.06063 11 R11 -0.00289 0.00223 0.00000 0.06261 12 R12 -0.00396 0.00607 0.00001 0.06270 13 R13 0.05271 -0.17695 0.00000 0.06418 14 R14 0.00007 -0.02026 0.00000 0.06602 15 R15 0.00306 0.00324 -0.00029 0.07075 16 R16 0.00414 0.00399 0.00000 0.07860 17 A1 0.10754 -0.11204 0.00012 0.07925 18 A2 -0.05219 0.04517 -0.00014 0.08183 19 A3 -0.02273 0.02967 0.00000 0.08283 20 A4 0.05121 -0.00411 0.00000 0.08676 21 A5 0.00991 -0.05947 -0.00012 0.09852 22 A6 -0.01337 0.01646 0.00001 0.10019 23 A7 0.00022 0.04793 0.00000 0.15012 24 A8 -0.00667 -0.02336 -0.00004 0.15025 25 A9 0.00673 -0.01263 0.00035 0.15742 26 A10 -0.10945 0.08383 0.00000 0.15923 27 A11 0.05085 -0.03673 0.00000 0.19243 28 A12 0.02196 -0.00968 0.00096 0.27444 29 A13 -0.05092 0.01364 0.00001 0.34430 30 A14 -0.00746 -0.00578 0.00000 0.34437 31 A15 0.01285 -0.00056 0.00000 0.34437 32 A16 -0.10945 0.08383 0.00004 0.34440 33 A17 -0.00746 -0.00578 0.00000 0.34441 34 A18 -0.05092 0.01364 0.00000 0.34441 35 A19 0.02196 -0.00968 0.00009 0.34464 36 A20 0.05085 -0.03673 0.00009 0.34507 37 A21 0.01285 -0.00056 0.00000 0.34597 38 A22 0.00022 0.04793 -0.00061 0.36601 39 A23 0.00673 -0.01263 0.00000 0.38508 40 A24 -0.00667 -0.02336 0.00000 0.40698 41 A25 0.10754 -0.11204 0.00085 0.41420 42 A26 0.00991 -0.05947 -0.00150 0.45431 43 A27 0.05121 -0.00411 0.000001000.00000 44 A28 -0.02273 0.02967 0.000001000.00000 45 A29 -0.05219 0.04517 0.000001000.00000 46 A30 -0.01337 0.01646 0.000001000.00000 47 D1 0.05679 -0.04669 0.000001000.00000 48 D2 0.05458 -0.08042 0.000001000.00000 49 D3 0.17146 -0.10916 0.000001000.00000 50 D4 0.16925 -0.14289 0.000001000.00000 51 D5 -0.01141 0.08075 0.000001000.00000 52 D6 -0.01361 0.04702 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00262 0.00542 0.000001000.00000 55 D9 0.00777 0.00278 0.000001000.00000 56 D10 -0.00777 -0.00278 0.000001000.00000 57 D11 -0.00515 0.00263 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00262 -0.00542 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00515 -0.00263 0.000001000.00000 62 D16 0.05299 -0.05249 0.000001000.00000 63 D17 0.16874 -0.11067 0.000001000.00000 64 D18 -0.01442 -0.01218 0.000001000.00000 65 D19 0.05254 -0.02090 0.000001000.00000 66 D20 0.16828 -0.07908 0.000001000.00000 67 D21 -0.01488 0.01941 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00226 0.00237 0.000001000.00000 70 D24 0.00776 0.00213 0.000001000.00000 71 D25 -0.00776 -0.00213 0.000001000.00000 72 D26 -0.00550 0.00023 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00226 -0.00237 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00550 -0.00023 0.000001000.00000 77 D31 -0.05299 0.05249 0.000001000.00000 78 D32 -0.05254 0.02090 0.000001000.00000 79 D33 0.01442 0.01218 0.000001000.00000 80 D34 0.01488 -0.01941 0.000001000.00000 81 D35 -0.16874 0.11067 0.000001000.00000 82 D36 -0.16828 0.07908 0.000001000.00000 83 D37 -0.05679 0.04669 0.000001000.00000 84 D38 0.01141 -0.08075 0.000001000.00000 85 D39 -0.17146 0.10916 0.000001000.00000 86 D40 -0.05458 0.08042 0.000001000.00000 87 D41 0.01361 -0.04702 0.000001000.00000 88 D42 -0.16925 0.14289 0.000001000.00000 RFO step: Lambda0=5.982273953D-06 Lambda=-2.42242356D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184230 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 ClnCor: largest displacement from symmetrization is 7.07D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 0.00032 0.00000 -0.00039 -0.00039 2.61203 R2 4.02723 -0.00012 0.00000 0.00559 0.00559 4.03282 R3 2.02946 0.00004 0.00000 0.00010 0.00010 2.02955 R4 2.02999 0.00006 0.00000 0.00019 0.00019 2.03018 R5 2.61011 -0.00094 0.00000 -0.00061 -0.00061 2.60950 R6 2.03471 -0.00037 0.00000 -0.00060 -0.00060 2.03410 R7 4.04305 0.00124 0.00000 0.00215 0.00215 4.04520 R8 2.02935 0.00005 0.00000 0.00007 0.00007 2.02942 R9 2.02975 0.00000 0.00000 -0.00007 -0.00007 2.02968 R10 2.61011 -0.00094 0.00000 -0.00061 -0.00061 2.60950 R11 2.02975 0.00000 0.00000 -0.00007 -0.00007 2.02968 R12 2.02935 0.00005 0.00000 0.00007 0.00007 2.02942 R13 2.61242 0.00032 0.00000 -0.00039 -0.00039 2.61203 R14 2.03471 -0.00037 0.00000 -0.00060 -0.00060 2.03410 R15 2.02999 0.00006 0.00000 0.00019 0.00019 2.03018 R16 2.02946 0.00004 0.00000 0.00010 0.00010 2.02955 A1 1.80677 0.00005 0.00000 -0.00170 -0.00170 1.80507 A2 2.08821 -0.00009 0.00000 0.00061 0.00061 2.08882 A3 2.07234 0.00000 0.00000 0.00070 0.00070 2.07304 A4 1.76610 0.00006 0.00000 -0.00216 -0.00216 1.76393 A5 1.59660 0.00004 0.00000 -0.00044 -0.00043 1.59617 A6 2.00047 0.00001 0.00000 0.00096 0.00096 2.00143 A7 2.12139 0.00042 0.00000 0.00070 0.00070 2.12209 A8 2.05279 -0.00022 0.00000 -0.00062 -0.00062 2.05216 A9 2.05250 -0.00028 0.00000 -0.00036 -0.00036 2.05215 A10 1.80386 -0.00010 0.00000 -0.00100 -0.00100 1.80286 A11 2.08763 0.00001 0.00000 0.00111 0.00111 2.08874 A12 2.07743 -0.00009 0.00000 -0.00054 -0.00055 2.07688 A13 1.75683 0.00038 0.00000 0.00104 0.00104 1.75787 A14 1.59640 -0.00017 0.00000 -0.00287 -0.00287 1.59353 A15 2.00252 0.00002 0.00000 0.00079 0.00079 2.00331 A16 1.80386 -0.00010 0.00000 -0.00100 -0.00100 1.80286 A17 1.59640 -0.00017 0.00000 -0.00287 -0.00287 1.59353 A18 1.75683 0.00038 0.00000 0.00104 0.00104 1.75787 A19 2.07743 -0.00009 0.00000 -0.00054 -0.00055 2.07688 A20 2.08763 0.00001 0.00000 0.00111 0.00111 2.08874 A21 2.00252 0.00002 0.00000 0.00079 0.00079 2.00331 A22 2.12139 0.00042 0.00000 0.00070 0.00070 2.12209 A23 2.05250 -0.00028 0.00000 -0.00036 -0.00036 2.05215 A24 2.05279 -0.00022 0.00000 -0.00062 -0.00062 2.05216 A25 1.80677 0.00005 0.00000 -0.00170 -0.00170 1.80507 A26 1.59660 0.00004 0.00000 -0.00044 -0.00043 1.59617 A27 1.76610 0.00006 0.00000 -0.00216 -0.00216 1.76393 A28 2.07234 0.00000 0.00000 0.00070 0.00070 2.07304 A29 2.08821 -0.00009 0.00000 0.00061 0.00061 2.08882 A30 2.00047 0.00001 0.00000 0.00096 0.00096 2.00143 D1 1.13034 -0.00015 0.00000 0.00225 0.00225 1.13259 D2 -1.64787 0.00016 0.00000 0.00321 0.00321 -1.64466 D3 3.07638 -0.00008 0.00000 -0.00135 -0.00135 3.07503 D4 0.29817 0.00023 0.00000 -0.00039 -0.00040 0.29777 D5 -0.60328 -0.00023 0.00000 0.00355 0.00355 -0.59973 D6 2.90170 0.00007 0.00000 0.00450 0.00450 2.90620 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09538 -0.00003 0.00000 -0.00031 -0.00031 -2.09569 D9 2.17263 -0.00005 0.00000 -0.00093 -0.00093 2.17170 D10 -2.17263 0.00005 0.00000 0.00093 0.00093 -2.17170 D11 2.01517 0.00003 0.00000 0.00062 0.00062 2.01579 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09538 0.00003 0.00000 0.00031 0.00031 2.09569 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01517 -0.00003 0.00000 -0.00062 -0.00062 -2.01579 D16 -1.12887 0.00022 0.00000 -0.00261 -0.00261 -1.13148 D17 -3.06106 -0.00019 0.00000 -0.00372 -0.00372 -3.06478 D18 0.60447 -0.00007 0.00000 -0.00680 -0.00680 0.59767 D19 1.64940 -0.00007 0.00000 -0.00361 -0.00361 1.64578 D20 -0.28279 -0.00048 0.00000 -0.00473 -0.00473 -0.28752 D21 -2.90045 -0.00036 0.00000 -0.00781 -0.00781 -2.90826 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10014 -0.00016 0.00000 -0.00156 -0.00156 2.09857 D24 -2.16694 -0.00013 0.00000 -0.00126 -0.00126 -2.16820 D25 2.16694 0.00013 0.00000 0.00126 0.00126 2.16820 D26 -2.01611 -0.00003 0.00000 -0.00030 -0.00030 -2.01641 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10014 0.00016 0.00000 0.00156 0.00156 -2.09857 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 0.00003 0.00000 0.00030 0.00030 2.01641 D31 1.12887 -0.00022 0.00000 0.00261 0.00261 1.13148 D32 -1.64940 0.00007 0.00000 0.00361 0.00361 -1.64578 D33 -0.60447 0.00007 0.00000 0.00680 0.00680 -0.59767 D34 2.90045 0.00036 0.00000 0.00781 0.00781 2.90826 D35 3.06106 0.00019 0.00000 0.00372 0.00372 3.06478 D36 0.28279 0.00048 0.00000 0.00473 0.00473 0.28752 D37 -1.13034 0.00015 0.00000 -0.00225 -0.00225 -1.13259 D38 0.60328 0.00023 0.00000 -0.00355 -0.00355 0.59973 D39 -3.07638 0.00008 0.00000 0.00135 0.00135 -3.07503 D40 1.64787 -0.00016 0.00000 -0.00321 -0.00321 1.64466 D41 -2.90170 -0.00007 0.00000 -0.00450 -0.00450 -2.90620 D42 -0.29817 -0.00023 0.00000 0.00039 0.00040 -0.29777 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-9.125924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.130074 -2.250310 0.261030 2 6 0 -7.876756 -1.089589 0.185263 3 6 0 -7.348178 0.078249 -0.328165 4 6 0 -5.800827 0.572901 1.065866 5 6 0 -5.870270 -0.448163 1.992934 6 6 0 -5.587458 -1.757172 1.650793 7 1 0 -7.551033 -3.124313 0.721870 8 1 0 -8.736556 -1.007293 0.827611 9 1 0 -6.463807 -0.280748 2.875161 10 1 0 -4.827074 -1.946921 0.915955 11 1 0 -5.710399 -2.535905 2.380123 12 1 0 -6.409087 -2.452653 -0.509302 13 1 0 -7.931232 0.979876 -0.307612 14 1 0 -6.638623 0.019205 -1.132307 15 1 0 -5.055968 0.525142 0.293528 16 1 0 -6.095132 1.566834 1.346556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382226 0.000000 3 C 2.411827 1.380887 0.000000 4 C 3.222605 2.801574 2.140630 0.000000 5 C 2.798987 2.775803 2.801574 1.380887 0.000000 6 C 2.134079 2.798987 3.222605 2.411827 1.382226 7 H 1.073993 2.129353 3.376408 4.104991 3.406221 8 H 2.108765 1.076401 2.107560 3.342497 3.144232 9 H 3.340175 3.144232 3.342497 2.107560 1.076401 10 H 2.413458 3.251075 3.464840 2.705581 2.120004 11 H 2.566632 3.406221 4.104991 3.376408 2.129353 12 H 1.074326 2.120004 2.705581 3.464840 3.251075 13 H 3.376286 2.128046 1.073920 2.567235 3.402847 14 H 2.708064 2.120941 1.074058 2.416701 3.252065 15 H 3.464983 3.252065 2.416701 1.074058 2.120941 16 H 4.101227 3.402847 2.567235 1.073920 2.128046 6 7 8 9 10 6 C 0.000000 7 H 2.566632 0.000000 8 H 3.340175 2.428666 0.000000 9 H 2.108765 3.728884 3.144156 0.000000 10 H 1.074326 2.973865 4.021785 3.048527 0.000000 11 H 1.073993 2.546362 3.728884 2.428666 1.808578 12 H 2.413458 1.808578 3.048527 4.021785 2.188581 13 H 4.101227 4.248382 2.426132 3.724587 4.438362 14 H 3.464983 3.761937 3.048983 4.022478 3.367898 15 H 2.708064 4.441548 4.022478 3.048983 2.559473 16 H 3.376286 4.951438 3.724587 2.426132 3.760301 11 12 13 14 15 11 H 0.000000 12 H 2.973865 0.000000 13 H 4.951438 3.760301 0.000000 14 H 4.441548 2.559473 1.809379 0.000000 15 H 3.761937 3.367898 2.972423 2.189469 0.000000 16 H 4.248382 4.438362 2.540089 2.972423 1.809379 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178760 1.206109 1.067039 2 6 0 -0.415014 -0.000137 1.387902 3 6 0 0.178760 -1.205716 1.070315 4 6 0 0.178760 -1.205716 -1.070315 5 6 0 -0.415014 -0.000137 -1.387902 6 6 0 0.178760 1.206109 -1.067039 7 1 0 -0.338059 2.124730 1.273181 8 1 0 -1.475541 -0.000173 1.572078 9 1 0 -1.475541 -0.000173 -1.572078 10 1 0 1.250297 1.278515 -1.094291 11 1 0 -0.338059 2.124730 -1.273181 12 1 0 1.250297 1.278515 1.094291 13 1 0 -0.341636 -2.123649 1.270044 14 1 0 1.249901 -1.280958 1.094735 15 1 0 1.249901 -1.280958 -1.094735 16 1 0 -0.341636 -2.123649 -1.270044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361780 3.7659947 2.3841508 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9240812519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000121 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602788246 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611739 -0.000041261 0.000690131 2 6 -0.000405070 0.000279391 -0.001565159 3 6 -0.001058775 -0.000373905 0.000335837 4 6 -0.000143606 -0.000081347 0.001160326 5 6 0.001398455 0.000855936 0.000059662 6 6 -0.000663496 -0.000448924 -0.000458746 7 1 -0.000148686 0.000035126 -0.000162036 8 1 0.000431187 0.000125409 0.000356487 9 1 -0.000396930 -0.000139321 -0.000389575 10 1 0.000094509 0.000002973 0.000161271 11 1 0.000147512 0.000129813 0.000104813 12 1 -0.000157080 -0.000077454 -0.000065390 13 1 -0.000190630 -0.000141632 -0.000403326 14 1 0.000025553 -0.000090749 0.000010055 15 1 0.000019700 -0.000092620 0.000004782 16 1 0.000435617 0.000058565 0.000160869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565159 RMS 0.000481275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285020 RMS 0.000221126 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21761 0.00584 0.01401 0.01443 0.01867 Eigenvalues --- 0.01977 0.04077 0.04415 0.05259 0.06070 Eigenvalues --- 0.06223 0.06269 0.06413 0.06592 0.07062 Eigenvalues --- 0.07860 0.07919 0.08158 0.08282 0.08678 Eigenvalues --- 0.09824 0.10036 0.15009 0.15023 0.15691 Eigenvalues --- 0.15902 0.19237 0.26748 0.34426 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34471 Eigenvalues --- 0.34519 0.34597 0.36461 0.38507 0.40698 Eigenvalues --- 0.41197 0.448231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.60882 -0.55108 -0.17789 -0.17789 0.17511 R13 D42 D4 D3 D39 1 0.17511 -0.13218 0.13218 0.10664 -0.10664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05268 0.17511 0.00118 -0.21761 2 R2 -0.57439 -0.55108 0.00000 0.00584 3 R3 0.00411 -0.00397 0.00000 0.01401 4 R4 0.00304 -0.00256 -0.00032 0.01443 5 R5 -0.05243 -0.17789 0.00013 0.01867 6 R6 0.00005 0.01831 0.00000 0.01977 7 R7 0.57658 0.60882 0.00000 0.04077 8 R8 -0.00398 -0.00654 -0.00012 0.04415 9 R9 -0.00291 -0.00339 0.00000 0.05259 10 R10 -0.05243 -0.17789 -0.00007 0.06070 11 R11 -0.00291 -0.00339 0.00008 0.06223 12 R12 -0.00398 -0.00654 0.00000 0.06269 13 R13 0.05268 0.17511 0.00000 0.06413 14 R14 0.00005 0.01831 0.00000 0.06592 15 R15 0.00304 -0.00256 -0.00008 0.07062 16 R16 0.00411 -0.00397 0.00000 0.07860 17 A1 0.10780 0.09672 0.00012 0.07919 18 A2 -0.05180 -0.03892 -0.00008 0.08158 19 A3 -0.02246 -0.02325 0.00000 0.08282 20 A4 0.05111 -0.01565 0.00000 0.08678 21 A5 0.00958 0.05344 0.00002 0.09824 22 A6 -0.01318 -0.00684 0.00009 0.10036 23 A7 0.00015 -0.04360 0.00000 0.15009 24 A8 -0.00668 0.02099 -0.00001 0.15023 25 A9 0.00674 0.01327 -0.00058 0.15691 26 A10 -0.10920 -0.09949 0.00000 0.15902 27 A11 0.05081 0.04892 0.00000 0.19237 28 A12 0.02167 0.00942 0.00100 0.26748 29 A13 -0.05083 -0.01268 0.00001 0.34426 30 A14 -0.00779 -0.02372 0.00000 0.34437 31 A15 0.01268 0.01005 0.00000 0.34437 32 A16 -0.10920 -0.09949 0.00001 0.34440 33 A17 -0.00779 -0.02372 0.00000 0.34441 34 A18 -0.05083 -0.01268 0.00000 0.34441 35 A19 0.02167 0.00942 0.00006 0.34471 36 A20 0.05081 0.04892 -0.00006 0.34519 37 A21 0.01268 0.01005 0.00000 0.34597 38 A22 0.00015 -0.04360 -0.00038 0.36461 39 A23 0.00674 0.01327 0.00000 0.38507 40 A24 -0.00668 0.02099 0.00000 0.40698 41 A25 0.10780 0.09672 0.00059 0.41197 42 A26 0.00958 0.05344 -0.00095 0.44823 43 A27 0.05111 -0.01565 0.000001000.00000 44 A28 -0.02246 -0.02325 0.000001000.00000 45 A29 -0.05180 -0.03892 0.000001000.00000 46 A30 -0.01318 -0.00684 0.000001000.00000 47 D1 0.05630 0.07661 0.000001000.00000 48 D2 0.05432 0.10214 0.000001000.00000 49 D3 0.17120 0.10664 0.000001000.00000 50 D4 0.16922 0.13218 0.000001000.00000 51 D5 -0.01183 -0.03676 0.000001000.00000 52 D6 -0.01381 -0.01123 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00255 -0.00751 0.000001000.00000 55 D9 0.00768 -0.01082 0.000001000.00000 56 D10 -0.00768 0.01082 0.000001000.00000 57 D11 -0.00513 0.00331 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00255 0.00751 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00513 -0.00331 0.000001000.00000 62 D16 0.05352 0.02276 0.000001000.00000 63 D17 0.16921 0.08514 0.000001000.00000 64 D18 -0.01405 -0.06196 0.000001000.00000 65 D19 0.05283 -0.00123 0.000001000.00000 66 D20 0.16852 0.06114 0.000001000.00000 67 D21 -0.01474 -0.08595 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00239 -0.01333 0.000001000.00000 70 D24 0.00779 -0.00973 0.000001000.00000 71 D25 -0.00779 0.00973 0.000001000.00000 72 D26 -0.00539 -0.00359 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00239 0.01333 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00539 0.00359 0.000001000.00000 77 D31 -0.05352 -0.02276 0.000001000.00000 78 D32 -0.05283 0.00123 0.000001000.00000 79 D33 0.01405 0.06196 0.000001000.00000 80 D34 0.01474 0.08595 0.000001000.00000 81 D35 -0.16921 -0.08514 0.000001000.00000 82 D36 -0.16852 -0.06114 0.000001000.00000 83 D37 -0.05630 -0.07661 0.000001000.00000 84 D38 0.01183 0.03676 0.000001000.00000 85 D39 -0.17120 -0.10664 0.000001000.00000 86 D40 -0.05432 -0.10214 0.000001000.00000 87 D41 0.01381 0.01123 0.000001000.00000 88 D42 -0.16922 -0.13218 0.000001000.00000 RFO step: Lambda0=6.394330058D-06 Lambda=-1.81108038D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190036 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 0.00025 0.00000 -0.00104 -0.00104 2.61099 R2 4.03282 -0.00005 0.00000 0.00937 0.00937 4.04219 R3 2.02955 -0.00004 0.00000 -0.00021 -0.00021 2.02935 R4 2.03018 -0.00004 0.00000 -0.00018 -0.00018 2.03000 R5 2.60950 -0.00066 0.00000 0.00053 0.00053 2.61002 R6 2.03410 -0.00012 0.00000 0.00018 0.00018 2.03429 R7 4.04520 0.00129 0.00000 0.00074 0.00074 4.04595 R8 2.02942 -0.00002 0.00000 -0.00010 -0.00010 2.02931 R9 2.02968 0.00001 0.00000 0.00013 0.00013 2.02980 R10 2.60950 -0.00066 0.00000 0.00053 0.00053 2.61002 R11 2.02968 0.00001 0.00000 0.00013 0.00013 2.02980 R12 2.02942 -0.00002 0.00000 -0.00010 -0.00010 2.02931 R13 2.61203 0.00025 0.00000 -0.00104 -0.00104 2.61099 R14 2.03410 -0.00012 0.00000 0.00018 0.00018 2.03429 R15 2.03018 -0.00004 0.00000 -0.00018 -0.00018 2.03000 R16 2.02955 -0.00004 0.00000 -0.00021 -0.00021 2.02935 A1 1.80507 0.00011 0.00000 -0.00126 -0.00126 1.80381 A2 2.08882 -0.00013 0.00000 0.00014 0.00014 2.08896 A3 2.07304 0.00000 0.00000 0.00098 0.00098 2.07402 A4 1.76393 0.00010 0.00000 -0.00167 -0.00167 1.76227 A5 1.59617 0.00005 0.00000 -0.00059 -0.00059 1.59557 A6 2.00143 0.00000 0.00000 0.00073 0.00073 2.00216 A7 2.12209 0.00028 0.00000 0.00006 0.00005 2.12214 A8 2.05216 -0.00017 0.00000 -0.00084 -0.00084 2.05132 A9 2.05215 -0.00019 0.00000 -0.00069 -0.00069 2.05146 A10 1.80286 -0.00007 0.00000 0.00030 0.00030 1.80316 A11 2.08874 -0.00002 0.00000 -0.00001 -0.00002 2.08873 A12 2.07688 -0.00008 0.00000 -0.00102 -0.00102 2.07586 A13 1.75787 0.00034 0.00000 0.00206 0.00206 1.75993 A14 1.59353 -0.00003 0.00000 0.00046 0.00046 1.59400 A15 2.00331 -0.00001 0.00000 -0.00041 -0.00041 2.00290 A16 1.80286 -0.00007 0.00000 0.00030 0.00030 1.80316 A17 1.59353 -0.00003 0.00000 0.00046 0.00046 1.59400 A18 1.75787 0.00034 0.00000 0.00206 0.00206 1.75993 A19 2.07688 -0.00008 0.00000 -0.00102 -0.00102 2.07586 A20 2.08874 -0.00002 0.00000 -0.00001 -0.00002 2.08873 A21 2.00331 -0.00001 0.00000 -0.00041 -0.00041 2.00290 A22 2.12209 0.00028 0.00000 0.00006 0.00005 2.12214 A23 2.05215 -0.00019 0.00000 -0.00069 -0.00069 2.05146 A24 2.05216 -0.00017 0.00000 -0.00084 -0.00084 2.05132 A25 1.80507 0.00011 0.00000 -0.00126 -0.00126 1.80381 A26 1.59617 0.00005 0.00000 -0.00059 -0.00059 1.59557 A27 1.76393 0.00010 0.00000 -0.00167 -0.00167 1.76227 A28 2.07304 0.00000 0.00000 0.00098 0.00098 2.07402 A29 2.08882 -0.00013 0.00000 0.00014 0.00014 2.08896 A30 2.00143 0.00000 0.00000 0.00073 0.00073 2.00216 D1 1.13259 -0.00016 0.00000 0.00058 0.00058 1.13317 D2 -1.64466 0.00013 0.00000 0.00527 0.00527 -1.63939 D3 3.07503 -0.00001 0.00000 -0.00232 -0.00232 3.07271 D4 0.29777 0.00028 0.00000 0.00237 0.00237 0.30015 D5 -0.59973 -0.00028 0.00000 0.00171 0.00171 -0.59802 D6 2.90620 0.00000 0.00000 0.00640 0.00640 2.91260 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09569 -0.00003 0.00000 -0.00064 -0.00064 -2.09633 D9 2.17170 -0.00005 0.00000 -0.00105 -0.00105 2.17065 D10 -2.17170 0.00005 0.00000 0.00105 0.00105 -2.17065 D11 2.01579 0.00002 0.00000 0.00041 0.00041 2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09569 0.00003 0.00000 0.00064 0.00064 2.09633 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01579 -0.00002 0.00000 -0.00041 -0.00041 -2.01621 D16 -1.13148 0.00025 0.00000 -0.00136 -0.00136 -1.13284 D17 -3.06478 -0.00012 0.00000 -0.00413 -0.00413 -3.06891 D18 0.59767 0.00014 0.00000 -0.00097 -0.00097 0.59670 D19 1.64578 -0.00003 0.00000 -0.00609 -0.00609 1.63970 D20 -0.28752 -0.00040 0.00000 -0.00885 -0.00885 -0.29637 D21 -2.90826 -0.00014 0.00000 -0.00569 -0.00569 -2.91395 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09857 -0.00011 0.00000 -0.00088 -0.00088 2.09769 D24 -2.16820 -0.00009 0.00000 -0.00096 -0.00096 -2.16916 D25 2.16820 0.00009 0.00000 0.00096 0.00096 2.16916 D26 -2.01641 -0.00002 0.00000 0.00007 0.00007 -2.01633 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09857 0.00011 0.00000 0.00088 0.00088 -2.09769 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01641 0.00002 0.00000 -0.00007 -0.00007 2.01633 D31 1.13148 -0.00025 0.00000 0.00136 0.00136 1.13284 D32 -1.64578 0.00003 0.00000 0.00609 0.00609 -1.63970 D33 -0.59767 -0.00014 0.00000 0.00097 0.00097 -0.59670 D34 2.90826 0.00014 0.00000 0.00569 0.00569 2.91395 D35 3.06478 0.00012 0.00000 0.00413 0.00413 3.06891 D36 0.28752 0.00040 0.00000 0.00885 0.00885 0.29637 D37 -1.13259 0.00016 0.00000 -0.00058 -0.00058 -1.13317 D38 0.59973 0.00028 0.00000 -0.00171 -0.00171 0.59802 D39 -3.07503 0.00001 0.00000 0.00232 0.00232 -3.07271 D40 1.64466 -0.00013 0.00000 -0.00527 -0.00527 1.63939 D41 -2.90620 0.00000 0.00000 -0.00640 -0.00640 -2.91260 D42 -0.29777 -0.00028 0.00000 -0.00237 -0.00237 -0.30015 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.008185 0.001800 NO RMS Displacement 0.001901 0.001200 NO Predicted change in Energy=-5.862269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.131552 -2.250618 0.258973 2 6 0 -7.877300 -1.089837 0.184938 3 6 0 -7.348481 0.078362 -0.328171 4 6 0 -5.800845 0.573105 1.066116 5 6 0 -5.869857 -0.448105 1.993471 6 6 0 -5.585352 -1.756334 1.651966 7 1 0 -7.551622 -3.124093 0.721370 8 1 0 -8.733734 -1.006501 0.831796 9 1 0 -6.468139 -0.282244 2.872901 10 1 0 -4.825480 -1.946302 0.916793 11 1 0 -5.709975 -2.535361 2.380536 12 1 0 -6.410154 -2.452885 -0.510861 13 1 0 -7.932436 0.979386 -0.309724 14 1 0 -6.639142 0.018438 -1.132529 15 1 0 -5.055479 0.524698 0.294214 16 1 0 -6.092926 1.567434 1.347516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381678 0.000000 3 C 2.411627 1.381166 0.000000 4 C 3.224232 2.802412 2.141024 0.000000 5 C 2.801681 2.777128 2.802412 1.381166 0.000000 6 C 2.139037 2.801681 3.224232 2.411627 1.381678 7 H 1.073884 2.128855 3.376169 4.105282 3.406976 8 H 2.107828 1.076498 2.107457 3.339446 3.140555 9 H 3.338748 3.140555 3.339446 2.107457 1.076498 10 H 2.417292 3.253113 3.466227 2.705743 2.120036 11 H 2.569628 3.406976 4.105282 3.376169 2.128855 12 H 1.074231 2.120036 2.705743 3.466227 3.253113 13 H 3.376056 2.128242 1.073866 2.569373 3.405388 14 H 2.706910 2.120620 1.074125 2.417527 3.252897 15 H 3.466079 3.252897 2.417527 1.074125 2.120620 16 H 4.103802 3.405388 2.569373 1.073866 2.128242 6 7 8 9 10 6 C 0.000000 7 H 2.569628 0.000000 8 H 3.338748 2.427710 0.000000 9 H 2.107828 3.725470 3.134259 0.000000 10 H 1.074231 2.976110 4.020559 3.048570 0.000000 11 H 1.073884 2.547764 3.725470 2.427710 1.808830 12 H 2.417292 1.808830 3.048570 4.020559 2.192262 13 H 4.103802 4.248142 2.426704 3.723570 4.440401 14 H 3.466079 3.760993 3.048998 4.020339 3.368871 15 H 2.706910 4.441494 4.020339 3.048998 2.558583 16 H 3.376056 4.952805 3.723570 2.426704 3.760091 11 12 13 14 15 11 H 0.000000 12 H 2.976110 0.000000 13 H 4.952805 3.760091 0.000000 14 H 4.441494 2.558583 1.809154 0.000000 15 H 3.760993 3.368871 2.974620 2.190864 0.000000 16 H 4.248142 4.440401 2.544807 2.974620 1.809154 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178864 1.205905 1.069519 2 6 0 -0.415162 -0.000070 1.388564 3 6 0 0.178864 -1.205721 1.070512 4 6 0 0.178864 -1.205721 -1.070512 5 6 0 -0.415162 -0.000070 -1.388564 6 6 0 0.178864 1.205905 -1.069519 7 1 0 -0.338799 2.124321 1.273882 8 1 0 -1.476747 -0.000028 1.567130 9 1 0 -1.476747 -0.000028 -1.567130 10 1 0 1.250295 1.278715 -1.096131 11 1 0 -0.338799 2.124321 -1.273882 12 1 0 1.250295 1.278715 1.096131 13 1 0 -0.340290 -2.123820 1.272403 14 1 0 1.250138 -1.279868 1.095432 15 1 0 1.250138 -1.279868 -1.095432 16 1 0 -0.340290 -2.123820 -1.272403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364154 3.7606917 2.3823654 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8745053196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000081 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602796282 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219620 0.000037394 0.000495669 2 6 -0.000085306 -0.000009076 -0.000827315 3 6 -0.000415462 -0.000000323 0.000401298 4 6 -0.000358999 0.000017727 0.000452166 5 6 0.000785767 0.000269386 -0.000042554 6 6 -0.000489039 -0.000189147 -0.000142771 7 1 -0.000118598 -0.000033543 -0.000126554 8 1 0.000254383 0.000052313 0.000052622 9 1 -0.000078471 -0.000054092 -0.000247250 10 1 0.000066328 -0.000016096 0.000071907 11 1 0.000135692 0.000047748 0.000102540 12 1 -0.000065307 -0.000058177 -0.000046685 13 1 -0.000131193 -0.000052850 -0.000247760 14 1 -0.000061834 -0.000064791 -0.000064971 15 1 0.000085597 -0.000017661 0.000067852 16 1 0.000256821 0.000071189 0.000101807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827315 RMS 0.000252129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553907 RMS 0.000125579 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19228 0.00584 0.01258 0.01402 0.01981 Eigenvalues --- 0.02272 0.04077 0.04104 0.05259 0.06045 Eigenvalues --- 0.06227 0.06272 0.06413 0.06589 0.06920 Eigenvalues --- 0.07789 0.07859 0.08120 0.08280 0.08676 Eigenvalues --- 0.09816 0.10018 0.14005 0.14987 0.15000 Eigenvalues --- 0.15894 0.19234 0.23977 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34470 Eigenvalues --- 0.34520 0.34597 0.36066 0.38512 0.40513 Eigenvalues --- 0.40701 0.438371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.63888 -0.52464 -0.17641 -0.17641 0.17491 R13 D42 D4 D34 D21 1 0.17491 -0.11864 0.11864 0.10566 -0.10566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05261 0.17491 0.00042 -0.19228 2 R2 -0.57510 -0.52464 0.00000 0.00584 3 R3 0.00407 -0.00397 -0.00016 0.01258 4 R4 0.00300 -0.00221 0.00000 0.01402 5 R5 -0.05252 -0.17641 0.00000 0.01981 6 R6 0.00002 0.02048 0.00006 0.02272 7 R7 0.57584 0.63888 0.00000 0.04077 8 R8 -0.00402 -0.00675 -0.00008 0.04104 9 R9 -0.00295 -0.00376 0.00000 0.05259 10 R10 -0.05252 -0.17641 -0.00007 0.06045 11 R11 -0.00295 -0.00376 -0.00018 0.06227 12 R12 -0.00402 -0.00675 0.00000 0.06272 13 R13 0.05261 0.17491 0.00000 0.06413 14 R14 0.00002 0.02048 0.00000 0.06589 15 R15 0.00300 -0.00221 -0.00008 0.06920 16 R16 0.00407 -0.00397 -0.00007 0.07789 17 A1 0.10827 0.09970 0.00000 0.07859 18 A2 -0.05148 -0.03920 -0.00009 0.08120 19 A3 -0.02219 -0.01707 0.00000 0.08280 20 A4 0.05100 -0.02631 0.00000 0.08676 21 A5 0.00902 0.04189 0.00005 0.09816 22 A6 -0.01304 -0.00252 -0.00003 0.10018 23 A7 0.00005 -0.04467 0.00037 0.14005 24 A8 -0.00667 0.02039 0.00000 0.14987 25 A9 0.00669 0.01399 -0.00001 0.15000 26 A10 -0.10874 -0.09744 0.00000 0.15894 27 A11 0.05109 0.05447 0.00000 0.19234 28 A12 0.02186 0.00450 0.00080 0.23977 29 A13 -0.05091 0.00021 0.00002 0.34424 30 A14 -0.00838 -0.04212 0.00000 0.34437 31 A15 0.01281 0.01083 0.00000 0.34437 32 A16 -0.10874 -0.09744 0.00001 0.34440 33 A17 -0.00838 -0.04212 0.00000 0.34441 34 A18 -0.05091 0.00021 0.00000 0.34441 35 A19 0.02186 0.00450 0.00001 0.34470 36 A20 0.05109 0.05447 0.00001 0.34520 37 A21 0.01281 0.01083 0.00000 0.34597 38 A22 0.00005 -0.04467 -0.00041 0.36066 39 A23 0.00669 0.01399 0.00000 0.38512 40 A24 -0.00667 0.02039 0.00026 0.40513 41 A25 0.10827 0.09970 0.00000 0.40701 42 A26 0.00902 0.04189 -0.00032 0.43837 43 A27 0.05100 -0.02631 0.000001000.00000 44 A28 -0.02219 -0.01707 0.000001000.00000 45 A29 -0.05148 -0.03920 0.000001000.00000 46 A30 -0.01304 -0.00252 0.000001000.00000 47 D1 0.05540 0.07211 0.000001000.00000 48 D2 0.05383 0.09993 0.000001000.00000 49 D3 0.17057 0.09082 0.000001000.00000 50 D4 0.16900 0.11864 0.000001000.00000 51 D5 -0.01254 -0.03146 0.000001000.00000 52 D6 -0.01411 -0.00364 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00250 -0.01090 0.000001000.00000 55 D9 0.00771 -0.01465 0.000001000.00000 56 D10 -0.00771 0.01465 0.000001000.00000 57 D11 -0.00521 0.00375 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00250 0.01090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00521 -0.00375 0.000001000.00000 62 D16 0.05447 0.02772 0.000001000.00000 63 D17 0.16989 0.07004 0.000001000.00000 64 D18 -0.01332 -0.07914 0.000001000.00000 65 D19 0.05335 0.00119 0.000001000.00000 66 D20 0.16877 0.04351 0.000001000.00000 67 D21 -0.01444 -0.10566 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00246 -0.02345 0.000001000.00000 70 D24 0.00775 -0.02172 0.000001000.00000 71 D25 -0.00775 0.02172 0.000001000.00000 72 D26 -0.00529 -0.00173 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00246 0.02345 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00529 0.00173 0.000001000.00000 77 D31 -0.05447 -0.02772 0.000001000.00000 78 D32 -0.05335 -0.00119 0.000001000.00000 79 D33 0.01332 0.07914 0.000001000.00000 80 D34 0.01444 0.10566 0.000001000.00000 81 D35 -0.16989 -0.07004 0.000001000.00000 82 D36 -0.16877 -0.04351 0.000001000.00000 83 D37 -0.05540 -0.07211 0.000001000.00000 84 D38 0.01254 0.03146 0.000001000.00000 85 D39 -0.17057 -0.09082 0.000001000.00000 86 D40 -0.05383 -0.09993 0.000001000.00000 87 D41 0.01411 0.00364 0.000001000.00000 88 D42 -0.16900 -0.11864 0.000001000.00000 RFO step: Lambda0=9.266471249D-07 Lambda=-7.83673865D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129558 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 0.00008 0.00000 -0.00047 -0.00047 2.61053 R2 4.04219 0.00000 0.00000 0.00371 0.00371 4.04590 R3 2.02935 0.00002 0.00000 0.00002 0.00002 2.02937 R4 2.03000 0.00000 0.00000 -0.00004 -0.00004 2.02997 R5 2.61002 -0.00024 0.00000 0.00034 0.00034 2.61036 R6 2.03429 -0.00017 0.00000 -0.00022 -0.00022 2.03407 R7 4.04595 0.00055 0.00000 0.00056 0.00056 4.04651 R8 2.02931 0.00002 0.00000 0.00009 0.00009 2.02940 R9 2.02980 0.00001 0.00000 0.00013 0.00013 2.02993 R10 2.61002 -0.00024 0.00000 0.00034 0.00034 2.61036 R11 2.02980 0.00001 0.00000 0.00013 0.00013 2.02993 R12 2.02931 0.00002 0.00000 0.00009 0.00009 2.02940 R13 2.61099 0.00008 0.00000 -0.00047 -0.00047 2.61053 R14 2.03429 -0.00017 0.00000 -0.00022 -0.00022 2.03407 R15 2.03000 0.00000 0.00000 -0.00004 -0.00004 2.02997 R16 2.02935 0.00002 0.00000 0.00002 0.00002 2.02937 A1 1.80381 0.00002 0.00000 -0.00055 -0.00055 1.80326 A2 2.08896 -0.00007 0.00000 -0.00005 -0.00005 2.08891 A3 2.07402 0.00000 0.00000 0.00067 0.00067 2.07468 A4 1.76227 0.00014 0.00000 -0.00004 -0.00004 1.76222 A5 1.59557 0.00000 0.00000 -0.00111 -0.00111 1.59446 A6 2.00216 -0.00002 0.00000 0.00026 0.00026 2.00242 A7 2.12214 0.00034 0.00000 0.00146 0.00146 2.12360 A8 2.05132 -0.00017 0.00000 -0.00101 -0.00101 2.05031 A9 2.05146 -0.00020 0.00000 -0.00130 -0.00130 2.05016 A10 1.80316 -0.00006 0.00000 -0.00001 -0.00001 1.80315 A11 2.08873 -0.00001 0.00000 0.00022 0.00022 2.08895 A12 2.07586 -0.00007 0.00000 -0.00125 -0.00125 2.07461 A13 1.75993 0.00024 0.00000 0.00243 0.00242 1.76235 A14 1.59400 0.00002 0.00000 0.00091 0.00091 1.59491 A15 2.00290 -0.00002 0.00000 -0.00068 -0.00068 2.00222 A16 1.80316 -0.00006 0.00000 -0.00001 -0.00001 1.80315 A17 1.59400 0.00002 0.00000 0.00091 0.00091 1.59491 A18 1.75993 0.00024 0.00000 0.00243 0.00242 1.76235 A19 2.07586 -0.00007 0.00000 -0.00125 -0.00125 2.07461 A20 2.08873 -0.00001 0.00000 0.00022 0.00022 2.08895 A21 2.00290 -0.00002 0.00000 -0.00068 -0.00068 2.00222 A22 2.12214 0.00034 0.00000 0.00146 0.00146 2.12360 A23 2.05146 -0.00020 0.00000 -0.00130 -0.00130 2.05016 A24 2.05132 -0.00017 0.00000 -0.00101 -0.00101 2.05031 A25 1.80381 0.00002 0.00000 -0.00055 -0.00055 1.80326 A26 1.59557 0.00000 0.00000 -0.00111 -0.00111 1.59446 A27 1.76227 0.00014 0.00000 -0.00004 -0.00004 1.76222 A28 2.07402 0.00000 0.00000 0.00067 0.00067 2.07468 A29 2.08896 -0.00007 0.00000 -0.00005 -0.00005 2.08891 A30 2.00216 -0.00002 0.00000 0.00026 0.00026 2.00242 D1 1.13317 -0.00013 0.00000 -0.00036 -0.00036 1.13281 D2 -1.63939 0.00001 0.00000 0.00251 0.00251 -1.63688 D3 3.07271 0.00002 0.00000 -0.00082 -0.00082 3.07189 D4 0.30015 0.00016 0.00000 0.00205 0.00205 0.30220 D5 -0.59802 -0.00015 0.00000 0.00107 0.00107 -0.59695 D6 2.91260 -0.00001 0.00000 0.00394 0.00394 2.91654 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09633 -0.00001 0.00000 -0.00028 -0.00028 -2.09661 D9 2.17065 -0.00001 0.00000 -0.00029 -0.00029 2.17036 D10 -2.17065 0.00001 0.00000 0.00029 0.00029 -2.17036 D11 2.01621 0.00000 0.00000 0.00001 0.00001 2.01621 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09633 0.00001 0.00000 0.00028 0.00028 2.09661 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01621 0.00000 0.00000 -0.00001 -0.00001 -2.01621 D16 -1.13284 0.00017 0.00000 0.00008 0.00008 -1.13276 D17 -3.06891 -0.00008 0.00000 -0.00303 -0.00303 -3.07194 D18 0.59670 0.00014 0.00000 0.00075 0.00075 0.59745 D19 1.63970 0.00004 0.00000 -0.00273 -0.00273 1.63696 D20 -0.29637 -0.00021 0.00000 -0.00585 -0.00585 -0.30222 D21 -2.91395 0.00001 0.00000 -0.00206 -0.00206 -2.91601 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09769 -0.00007 0.00000 -0.00104 -0.00104 2.09665 D24 -2.16916 -0.00006 0.00000 -0.00125 -0.00125 -2.17041 D25 2.16916 0.00006 0.00000 0.00125 0.00125 2.17041 D26 -2.01633 -0.00001 0.00000 0.00021 0.00021 -2.01613 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09769 0.00007 0.00000 0.00104 0.00104 -2.09665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01633 0.00001 0.00000 -0.00021 -0.00021 2.01613 D31 1.13284 -0.00017 0.00000 -0.00008 -0.00008 1.13276 D32 -1.63970 -0.00004 0.00000 0.00273 0.00273 -1.63696 D33 -0.59670 -0.00014 0.00000 -0.00075 -0.00075 -0.59745 D34 2.91395 -0.00001 0.00000 0.00206 0.00206 2.91601 D35 3.06891 0.00008 0.00000 0.00303 0.00303 3.07194 D36 0.29637 0.00021 0.00000 0.00585 0.00585 0.30222 D37 -1.13317 0.00013 0.00000 0.00036 0.00036 -1.13281 D38 0.59802 0.00015 0.00000 -0.00107 -0.00107 0.59695 D39 -3.07271 -0.00002 0.00000 0.00082 0.00082 -3.07189 D40 1.63939 -0.00001 0.00000 -0.00251 -0.00251 1.63688 D41 -2.91260 0.00001 0.00000 -0.00394 -0.00394 -2.91654 D42 -0.30015 -0.00016 0.00000 -0.00205 -0.00205 -0.30220 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-3.455216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.132127 -2.251142 0.258290 2 6 0 -7.876961 -1.090060 0.184360 3 6 0 -7.348943 0.078993 -0.328111 4 6 0 -5.801091 0.573805 1.066370 5 6 0 -5.869253 -0.448243 1.993131 6 6 0 -5.584509 -1.756404 1.652561 7 1 0 -7.552638 -3.124200 0.721099 8 1 0 -8.731600 -1.006164 0.833321 9 1 0 -6.469784 -0.283114 2.871022 10 1 0 -4.825460 -1.947353 0.916819 11 1 0 -5.709637 -2.535036 2.381483 12 1 0 -6.409829 -2.453839 -0.510560 13 1 0 -7.934411 0.979129 -0.311608 14 1 0 -6.640273 0.018778 -1.133127 15 1 0 -5.054979 0.525560 0.295086 16 1 0 -6.090977 1.568431 1.349167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381431 0.000000 3 C 2.412551 1.381346 0.000000 4 C 3.225674 2.802789 2.141322 0.000000 5 C 2.802671 2.777494 2.802789 1.381346 0.000000 6 C 2.140999 2.802671 3.225674 2.412551 1.381431 7 H 1.073896 2.128614 3.376800 4.106382 3.407726 8 H 2.106880 1.076382 2.106711 3.337438 3.138385 9 H 3.337394 3.138385 3.337438 2.106711 1.076382 10 H 2.417987 3.253169 3.467549 2.707482 2.120208 11 H 2.571385 3.407726 4.106382 3.376800 2.128614 12 H 1.074212 2.120208 2.707482 3.467549 3.253169 13 H 3.376846 2.128574 1.073913 2.571802 3.407946 14 H 2.707490 2.120069 1.074193 2.418691 3.253625 15 H 3.467848 3.253625 2.418691 1.074193 2.120069 16 H 4.106476 3.407946 2.571802 1.073913 2.128574 6 7 8 9 10 6 C 0.000000 7 H 2.571385 0.000000 8 H 3.337394 2.426649 0.000000 9 H 2.106880 3.723777 3.129031 0.000000 10 H 1.074212 2.976706 4.018798 3.048344 0.000000 11 H 1.073896 2.549636 3.723777 2.426649 1.808972 12 H 2.417987 1.808972 3.048344 4.018798 2.191841 13 H 4.106476 4.248475 2.426470 3.723913 4.442849 14 H 3.467848 3.761499 3.048126 4.019132 3.370683 15 H 2.707490 4.443032 4.019132 3.048126 2.560181 16 H 3.376846 4.954968 3.723913 2.426470 3.761542 11 12 13 14 15 11 H 0.000000 12 H 2.976706 0.000000 13 H 4.954968 3.761542 0.000000 14 H 4.443032 2.560181 1.808856 0.000000 15 H 3.761499 3.370683 2.977404 2.193121 0.000000 16 H 4.248475 4.442849 2.550236 2.977404 1.808856 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178640 1.206290 1.070500 2 6 0 -0.414574 -0.000014 1.388747 3 6 0 0.178640 -1.206261 1.070661 4 6 0 0.178640 -1.206261 -1.070661 5 6 0 -0.414574 -0.000014 -1.388747 6 6 0 0.178640 1.206290 -1.070500 7 1 0 -0.339895 2.124237 1.274818 8 1 0 -1.476508 -0.000101 1.564516 9 1 0 -1.476508 -0.000101 -1.564516 10 1 0 1.250012 1.280098 -1.095920 11 1 0 -0.339895 2.124237 -1.274818 12 1 0 1.250012 1.280098 1.095920 13 1 0 -0.339825 -2.124238 1.275118 14 1 0 1.249980 -1.280083 1.096561 15 1 0 1.249980 -1.280083 -1.096561 16 1 0 -0.339825 -2.124238 -1.275118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345297 3.7590621 2.3807810 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8384616940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800298 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076379 0.000179907 0.000251981 2 6 -0.000091961 -0.000117207 -0.000347785 3 6 0.000067166 0.000007702 0.000230211 4 6 -0.000222334 -0.000084844 -0.000030604 5 6 0.000370725 0.000030703 0.000069055 6 6 -0.000300774 0.000059340 -0.000087800 7 1 -0.000073653 -0.000006612 -0.000093229 8 1 0.000020774 -0.000019967 -0.000017758 9 1 0.000022453 -0.000019430 -0.000016245 10 1 0.000084666 0.000004049 0.000087049 11 1 0.000093298 0.000046758 0.000057179 12 1 -0.000087119 -0.000050867 -0.000067714 13 1 -0.000061157 -0.000057272 -0.000057067 14 1 -0.000027959 0.000007563 -0.000058578 15 1 0.000053882 0.000033725 0.000015153 16 1 0.000075613 -0.000013549 0.000066151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370725 RMS 0.000120247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133308 RMS 0.000054054 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17556 0.00584 0.01403 0.01422 0.01983 Eigenvalues --- 0.02428 0.03845 0.04072 0.05259 0.05803 Eigenvalues --- 0.06085 0.06275 0.06416 0.06589 0.06874 Eigenvalues --- 0.07638 0.07855 0.08121 0.08278 0.08678 Eigenvalues --- 0.09803 0.10005 0.11570 0.14977 0.14997 Eigenvalues --- 0.15888 0.19242 0.21662 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34471 Eigenvalues --- 0.34522 0.34597 0.35679 0.38513 0.40147 Eigenvalues --- 0.40706 0.434231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.64834 -0.53601 0.17984 0.17984 -0.17561 R5 A25 A1 D42 D4 1 -0.17561 0.11287 0.11287 -0.09725 0.09725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05256 0.17984 -0.00001 -0.17556 2 R2 -0.57550 -0.53601 0.00000 0.00584 3 R3 0.00405 -0.00377 0.00000 0.01403 4 R4 0.00298 -0.00211 -0.00002 0.01422 5 R5 -0.05256 -0.17561 0.00000 0.01983 6 R6 0.00000 0.02325 -0.00009 0.02428 7 R7 0.57554 0.64834 -0.00006 0.03845 8 R8 -0.00404 -0.00646 0.00000 0.04072 9 R9 -0.00297 -0.00437 0.00000 0.05259 10 R10 -0.05256 -0.17561 0.00008 0.05803 11 R11 -0.00297 -0.00437 0.00003 0.06085 12 R12 -0.00404 -0.00646 0.00000 0.06275 13 R13 0.05256 0.17984 0.00000 0.06416 14 R14 0.00000 0.02325 0.00000 0.06589 15 R15 0.00298 -0.00211 -0.00009 0.06874 16 R16 0.00405 -0.00377 -0.00009 0.07638 17 A1 0.10850 0.11287 0.00000 0.07855 18 A2 -0.05139 -0.04203 0.00002 0.08121 19 A3 -0.02202 -0.01339 0.00000 0.08278 20 A4 0.05100 -0.02769 0.00000 0.08678 21 A5 0.00869 0.02865 0.00003 0.09803 22 A6 -0.01295 -0.00287 0.00004 0.10005 23 A7 0.00000 -0.04390 0.00039 0.11570 24 A8 -0.00663 0.02136 0.00000 0.14977 25 A9 0.00664 0.01364 0.00004 0.14997 26 A10 -0.10853 -0.08802 0.00000 0.15888 27 A11 0.05141 0.05705 0.00000 0.19242 28 A12 0.02205 -0.00242 0.00012 0.21662 29 A13 -0.05100 0.01618 0.00000 0.34422 30 A14 -0.00866 -0.05233 0.00000 0.34437 31 A15 0.01298 0.00713 0.00000 0.34437 32 A16 -0.10853 -0.08802 0.00001 0.34439 33 A17 -0.00866 -0.05233 0.00000 0.34441 34 A18 -0.05100 0.01618 0.00000 0.34441 35 A19 0.02205 -0.00242 -0.00004 0.34471 36 A20 0.05141 0.05705 0.00001 0.34522 37 A21 0.01298 0.00713 0.00000 0.34597 38 A22 0.00000 -0.04390 -0.00007 0.35679 39 A23 0.00664 0.01364 0.00000 0.38513 40 A24 -0.00663 0.02136 0.00003 0.40147 41 A25 0.10850 0.11287 0.00000 0.40706 42 A26 0.00869 0.02865 -0.00021 0.43423 43 A27 0.05100 -0.02769 0.000001000.00000 44 A28 -0.02202 -0.01339 0.000001000.00000 45 A29 -0.05139 -0.04203 0.000001000.00000 46 A30 -0.01295 -0.00287 0.000001000.00000 47 D1 0.05487 0.04896 0.000001000.00000 48 D2 0.05351 0.07235 0.000001000.00000 49 D3 0.17022 0.07386 0.000001000.00000 50 D4 0.16886 0.09725 0.000001000.00000 51 D5 -0.01293 -0.04800 0.000001000.00000 52 D6 -0.01429 -0.02460 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00255 -0.01290 0.000001000.00000 55 D9 0.00780 -0.01314 0.000001000.00000 56 D10 -0.00780 0.01314 0.000001000.00000 57 D11 -0.00526 0.00025 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00255 0.01290 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00526 -0.00025 0.000001000.00000 62 D16 0.05481 0.05257 0.000001000.00000 63 D17 0.17017 0.06723 0.000001000.00000 64 D18 -0.01296 -0.06290 0.000001000.00000 65 D19 0.05348 0.03074 0.000001000.00000 66 D20 0.16884 0.04540 0.000001000.00000 67 D21 -0.01430 -0.08473 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00253 -0.03211 0.000001000.00000 70 D24 0.00780 -0.03471 0.000001000.00000 71 D25 -0.00780 0.03471 0.000001000.00000 72 D26 -0.00527 0.00260 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00253 0.03211 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00527 -0.00260 0.000001000.00000 77 D31 -0.05481 -0.05257 0.000001000.00000 78 D32 -0.05348 -0.03074 0.000001000.00000 79 D33 0.01296 0.06290 0.000001000.00000 80 D34 0.01430 0.08473 0.000001000.00000 81 D35 -0.17017 -0.06723 0.000001000.00000 82 D36 -0.16884 -0.04540 0.000001000.00000 83 D37 -0.05487 -0.04896 0.000001000.00000 84 D38 0.01293 0.04800 0.000001000.00000 85 D39 -0.17022 -0.07386 0.000001000.00000 86 D40 -0.05351 -0.07235 0.000001000.00000 87 D41 0.01429 0.02460 0.000001000.00000 88 D42 -0.16886 -0.09725 0.000001000.00000 RFO step: Lambda0=1.267372277D-09 Lambda=-2.35785811D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064682 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 7.19D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00011 0.00000 -0.00007 -0.00007 2.61045 R2 4.04590 0.00013 0.00000 -0.00026 -0.00026 4.04564 R3 2.02937 -0.00001 0.00000 -0.00002 -0.00002 2.02935 R4 2.02997 0.00000 0.00000 0.00000 0.00000 2.02996 R5 2.61036 -0.00006 0.00000 0.00004 0.00004 2.61040 R6 2.03407 -0.00003 0.00000 0.00014 0.00014 2.03421 R7 4.04651 0.00011 0.00000 -0.00009 -0.00009 4.04642 R8 2.02940 -0.00002 0.00000 -0.00003 -0.00003 2.02937 R9 2.02993 0.00003 0.00000 0.00012 0.00012 2.03005 R10 2.61036 -0.00006 0.00000 0.00004 0.00004 2.61040 R11 2.02993 0.00003 0.00000 0.00012 0.00012 2.03005 R12 2.02940 -0.00002 0.00000 -0.00003 -0.00003 2.02937 R13 2.61053 -0.00011 0.00000 -0.00007 -0.00007 2.61045 R14 2.03407 -0.00003 0.00000 0.00014 0.00014 2.03421 R15 2.02997 0.00000 0.00000 0.00000 0.00000 2.02996 R16 2.02937 -0.00001 0.00000 -0.00002 -0.00002 2.02935 A1 1.80326 0.00004 0.00000 0.00078 0.00078 1.80404 A2 2.08891 -0.00005 0.00000 -0.00049 -0.00049 2.08842 A3 2.07468 -0.00001 0.00000 -0.00002 -0.00002 2.07467 A4 1.76222 0.00010 0.00000 0.00073 0.00073 1.76295 A5 1.59446 0.00001 0.00000 -0.00002 -0.00002 1.59445 A6 2.00242 -0.00001 0.00000 -0.00026 -0.00026 2.00215 A7 2.12360 0.00003 0.00000 -0.00030 -0.00030 2.12330 A8 2.05031 -0.00004 0.00000 -0.00011 -0.00011 2.05020 A9 2.05016 -0.00001 0.00000 0.00000 0.00000 2.05016 A10 1.80315 0.00004 0.00000 0.00074 0.00074 1.80389 A11 2.08895 -0.00006 0.00000 -0.00032 -0.00033 2.08862 A12 2.07461 0.00000 0.00000 -0.00023 -0.00023 2.07438 A13 1.76235 0.00009 0.00000 0.00104 0.00104 1.76339 A14 1.59491 -0.00002 0.00000 -0.00007 -0.00007 1.59484 A15 2.00222 0.00000 0.00000 -0.00033 -0.00033 2.00189 A16 1.80315 0.00004 0.00000 0.00074 0.00074 1.80389 A17 1.59491 -0.00002 0.00000 -0.00007 -0.00007 1.59484 A18 1.76235 0.00009 0.00000 0.00104 0.00104 1.76339 A19 2.07461 0.00000 0.00000 -0.00023 -0.00023 2.07438 A20 2.08895 -0.00006 0.00000 -0.00032 -0.00033 2.08862 A21 2.00222 0.00000 0.00000 -0.00033 -0.00033 2.00189 A22 2.12360 0.00003 0.00000 -0.00030 -0.00030 2.12330 A23 2.05016 -0.00001 0.00000 0.00000 0.00000 2.05016 A24 2.05031 -0.00004 0.00000 -0.00011 -0.00011 2.05020 A25 1.80326 0.00004 0.00000 0.00078 0.00078 1.80404 A26 1.59446 0.00001 0.00000 -0.00002 -0.00002 1.59445 A27 1.76222 0.00010 0.00000 0.00073 0.00073 1.76295 A28 2.07468 -0.00001 0.00000 -0.00002 -0.00002 2.07467 A29 2.08891 -0.00005 0.00000 -0.00049 -0.00049 2.08842 A30 2.00242 -0.00001 0.00000 -0.00026 -0.00026 2.00215 D1 1.13281 -0.00009 0.00000 -0.00141 -0.00141 1.13140 D2 -1.63688 -0.00004 0.00000 -0.00016 -0.00016 -1.63704 D3 3.07189 0.00003 0.00000 -0.00019 -0.00019 3.07170 D4 0.30220 0.00009 0.00000 0.00106 0.00106 0.30326 D5 -0.59695 -0.00013 0.00000 -0.00185 -0.00185 -0.59881 D6 2.91654 -0.00007 0.00000 -0.00060 -0.00060 2.91593 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09661 0.00000 0.00000 -0.00011 -0.00011 -2.09672 D9 2.17036 0.00000 0.00000 0.00008 0.00008 2.17044 D10 -2.17036 0.00000 0.00000 -0.00008 -0.00008 -2.17044 D11 2.01621 0.00000 0.00000 -0.00019 -0.00019 2.01603 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09661 0.00000 0.00000 0.00011 0.00011 2.09672 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01621 0.00000 0.00000 0.00019 0.00019 -2.01603 D16 -1.13276 0.00010 0.00000 0.00143 0.00143 -1.13133 D17 -3.07194 -0.00001 0.00000 -0.00022 -0.00022 -3.07216 D18 0.59745 0.00009 0.00000 0.00172 0.00172 0.59917 D19 1.63696 0.00003 0.00000 0.00016 0.00016 1.63713 D20 -0.30222 -0.00007 0.00000 -0.00149 -0.00149 -0.30371 D21 -2.91601 0.00003 0.00000 0.00045 0.00045 -2.91556 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09665 0.00001 0.00000 -0.00014 -0.00014 2.09651 D24 -2.17041 0.00001 0.00000 -0.00037 -0.00037 -2.17078 D25 2.17041 -0.00001 0.00000 0.00037 0.00037 2.17078 D26 -2.01613 0.00000 0.00000 0.00023 0.00023 -2.01589 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09665 -0.00001 0.00000 0.00014 0.00014 -2.09651 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01613 0.00000 0.00000 -0.00023 -0.00023 2.01589 D31 1.13276 -0.00010 0.00000 -0.00143 -0.00143 1.13133 D32 -1.63696 -0.00003 0.00000 -0.00016 -0.00016 -1.63713 D33 -0.59745 -0.00009 0.00000 -0.00172 -0.00172 -0.59917 D34 2.91601 -0.00003 0.00000 -0.00045 -0.00045 2.91556 D35 3.07194 0.00001 0.00000 0.00022 0.00022 3.07216 D36 0.30222 0.00007 0.00000 0.00149 0.00149 0.30371 D37 -1.13281 0.00009 0.00000 0.00141 0.00141 -1.13140 D38 0.59695 0.00013 0.00000 0.00185 0.00185 0.59881 D39 -3.07189 -0.00003 0.00000 0.00019 0.00019 -3.07170 D40 1.63688 0.00004 0.00000 0.00016 0.00016 1.63704 D41 -2.91654 0.00007 0.00000 0.00060 0.00060 -2.91593 D42 -0.30220 -0.00009 0.00000 -0.00106 -0.00106 -0.30326 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-1.178245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.132142 -2.250968 0.258353 2 6 0 -7.877507 -1.090329 0.183571 3 6 0 -7.349036 0.078956 -0.327958 4 6 0 -5.801218 0.573757 1.066492 5 6 0 -5.868396 -0.448063 1.993607 6 6 0 -5.584625 -1.756263 1.652532 7 1 0 -7.553210 -3.124040 0.720608 8 1 0 -8.732498 -1.006664 0.832225 9 1 0 -6.468544 -0.282931 2.871852 10 1 0 -4.825578 -1.947475 0.916861 11 1 0 -5.709203 -2.534554 2.381899 12 1 0 -6.409822 -2.453920 -0.510406 13 1 0 -7.935127 0.978682 -0.312296 14 1 0 -6.640289 0.018869 -1.133000 15 1 0 -5.055128 0.525608 0.295093 16 1 0 -6.090148 1.568478 1.349871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412333 1.381366 0.000000 4 C 3.225449 2.803517 2.141275 0.000000 5 C 2.803324 2.779436 2.803517 1.381366 0.000000 6 C 2.140859 2.803324 3.225449 2.412333 1.381392 7 H 1.073886 2.128276 3.376442 4.106436 3.408809 8 H 2.106837 1.076458 2.106790 3.338415 3.140689 9 H 3.338250 3.140689 3.338415 2.106790 1.076458 10 H 2.417846 3.253718 3.467540 2.707558 2.120162 11 H 2.571891 3.408809 4.106436 3.376442 2.128276 12 H 1.074210 2.120162 2.707558 3.467540 3.253718 13 H 3.376546 2.128382 1.073897 2.572661 3.409423 14 H 2.707387 2.119997 1.074255 2.418616 3.254153 15 H 3.467667 3.254153 2.418616 1.074255 2.119997 16 H 4.106742 3.409423 2.572661 1.073897 2.128382 6 7 8 9 10 6 C 0.000000 7 H 2.571891 0.000000 8 H 3.338250 2.426203 0.000000 9 H 2.106837 3.725084 3.131990 0.000000 10 H 1.074210 2.977045 4.019492 3.048284 0.000000 11 H 1.073886 2.551027 3.725084 2.426203 1.808810 12 H 2.417846 1.808810 3.048284 4.019492 2.191667 13 H 4.106742 4.247950 2.426381 3.725765 4.443255 14 H 3.467667 3.761272 3.048141 4.019878 3.370699 15 H 2.707387 4.443130 4.019878 3.048141 2.560357 16 H 3.376546 4.955426 3.725765 2.426381 3.761457 11 12 13 14 15 11 H 0.000000 12 H 2.977045 0.000000 13 H 4.955426 3.761457 0.000000 14 H 4.443130 2.560357 1.808701 0.000000 15 H 3.761272 3.370699 2.978018 2.192936 0.000000 16 H 4.247950 4.443255 2.552373 2.978018 1.808701 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692273 1.003716 1.070430 2 6 0 -0.371852 0.182779 1.389718 3 6 0 -0.371852 -1.161229 1.070638 4 6 0 -0.371852 -1.161229 -1.070638 5 6 0 -0.371852 0.182779 -1.389718 6 6 0 0.692273 1.003716 -1.070430 7 1 0 0.631738 2.056098 1.275514 8 1 0 -1.324881 0.651205 1.565995 9 1 0 -1.324881 0.651205 -1.565995 10 1 0 1.686450 0.597643 -1.095834 11 1 0 0.631738 2.056098 -1.275514 12 1 0 1.686450 0.597643 1.095834 13 1 0 -1.241799 -1.756373 1.276186 14 1 0 0.557074 -1.700168 1.096468 15 1 0 0.557074 -1.700168 -1.096468 16 1 0 -1.241799 -1.756373 -1.276186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355566 3.7571462 2.3800932 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8246732060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974027 0.000000 0.000000 0.226431 Ang= 26.17 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801772 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048637 0.000026292 0.000192671 2 6 0.000030307 0.000007548 -0.000048634 3 6 0.000057582 0.000054208 0.000076607 4 6 -0.000092825 0.000006127 -0.000058897 5 6 0.000041901 0.000011254 -0.000038188 6 6 -0.000192368 -0.000050752 -0.000024454 7 1 -0.000033267 -0.000035171 -0.000049061 8 1 0.000041698 -0.000022833 -0.000074672 9 1 0.000076052 -0.000011851 -0.000043721 10 1 0.000063693 0.000010312 0.000055716 11 1 0.000059437 -0.000005536 0.000034457 12 1 -0.000058768 -0.000028836 -0.000054610 13 1 -0.000030188 -0.000002759 -0.000008786 14 1 -0.000026558 0.000010964 -0.000006989 15 1 0.000004113 0.000020769 0.000020643 16 1 0.000010552 0.000010265 0.000027918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192671 RMS 0.000056777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129203 RMS 0.000034905 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17156 0.00583 0.01248 0.01402 0.01769 Eigenvalues --- 0.01984 0.03568 0.04074 0.05259 0.05760 Eigenvalues --- 0.06275 0.06365 0.06419 0.06592 0.07484 Eigenvalues --- 0.07813 0.07852 0.08165 0.08280 0.08681 Eigenvalues --- 0.09846 0.10059 0.10383 0.14971 0.14989 Eigenvalues --- 0.15899 0.19246 0.21819 0.34420 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34501 Eigenvalues --- 0.34530 0.34597 0.35700 0.38517 0.40072 Eigenvalues --- 0.40708 0.435431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.63529 -0.54966 0.18130 0.18130 -0.17688 R5 A25 A1 A10 A16 1 -0.17688 0.11057 0.11057 -0.09013 -0.09013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 0.18130 -0.00005 -0.17156 2 R2 -0.57553 -0.54966 0.00000 0.00583 3 R3 0.00405 -0.00357 -0.00012 0.01248 4 R4 0.00298 -0.00171 0.00000 0.01402 5 R5 -0.05255 -0.17688 0.00005 0.01769 6 R6 0.00000 0.02244 0.00000 0.01984 7 R7 0.57555 0.63529 -0.00003 0.03568 8 R8 -0.00405 -0.00640 0.00000 0.04074 9 R9 -0.00297 -0.00571 0.00000 0.05259 10 R10 -0.05255 -0.17688 0.00005 0.05760 11 R11 -0.00297 -0.00571 0.00000 0.06275 12 R12 -0.00405 -0.00640 0.00002 0.06365 13 R13 0.05255 0.18130 0.00000 0.06419 14 R14 0.00000 0.02244 0.00000 0.06592 15 R15 0.00298 -0.00171 -0.00003 0.07484 16 R16 0.00405 -0.00357 -0.00001 0.07813 17 A1 0.10852 0.11057 0.00000 0.07852 18 A2 -0.05153 -0.03857 0.00001 0.08165 19 A3 -0.02210 -0.01450 0.00000 0.08280 20 A4 0.05104 -0.03571 0.00000 0.08681 21 A5 0.00868 0.03057 -0.00003 0.09846 22 A6 -0.01301 -0.00113 0.00009 0.10059 23 A7 0.00000 -0.04473 0.00008 0.10383 24 A8 -0.00661 0.02469 0.00000 0.14971 25 A9 0.00661 0.01656 0.00001 0.14989 26 A10 -0.10853 -0.09013 0.00000 0.15899 27 A11 0.05158 0.05996 0.00000 0.19246 28 A12 0.02214 -0.00187 0.00022 0.21819 29 A13 -0.05102 0.00738 0.00000 0.34420 30 A14 -0.00868 -0.05593 0.00000 0.34437 31 A15 0.01306 0.01126 0.00000 0.34437 32 A16 -0.10853 -0.09013 0.00000 0.34439 33 A17 -0.00868 -0.05593 0.00000 0.34441 34 A18 -0.05102 0.00738 0.00000 0.34441 35 A19 0.02214 -0.00187 0.00002 0.34501 36 A20 0.05158 0.05996 -0.00001 0.34530 37 A21 0.01306 0.01126 0.00000 0.34597 38 A22 0.00000 -0.04473 -0.00014 0.35700 39 A23 0.00661 0.01656 0.00000 0.38517 40 A24 -0.00661 0.02469 -0.00001 0.40072 41 A25 0.10852 0.11057 0.00000 0.40708 42 A26 0.00868 0.03057 0.00003 0.43543 43 A27 0.05104 -0.03571 0.000001000.00000 44 A28 -0.02210 -0.01450 0.000001000.00000 45 A29 -0.05153 -0.03857 0.000001000.00000 46 A30 -0.01301 -0.00113 0.000001000.00000 47 D1 0.05484 0.05403 0.000001000.00000 48 D2 0.05349 0.06034 0.000001000.00000 49 D3 0.17015 0.06893 0.000001000.00000 50 D4 0.16880 0.07524 0.000001000.00000 51 D5 -0.01293 -0.04349 0.000001000.00000 52 D6 -0.01428 -0.03718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00257 -0.01200 0.000001000.00000 55 D9 0.00788 -0.01352 0.000001000.00000 56 D10 -0.00788 0.01352 0.000001000.00000 57 D11 -0.00530 0.00152 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00257 0.01200 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00530 -0.00152 0.000001000.00000 62 D16 0.05481 0.04737 0.000001000.00000 63 D17 0.17013 0.07302 0.000001000.00000 64 D18 -0.01294 -0.07345 0.000001000.00000 65 D19 0.05347 0.04271 0.000001000.00000 66 D20 0.16879 0.06836 0.000001000.00000 67 D21 -0.01428 -0.07811 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00258 -0.03299 0.000001000.00000 70 D24 0.00789 -0.03328 0.000001000.00000 71 D25 -0.00789 0.03328 0.000001000.00000 72 D26 -0.00531 0.00029 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00258 0.03299 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00531 -0.00029 0.000001000.00000 77 D31 -0.05481 -0.04737 0.000001000.00000 78 D32 -0.05347 -0.04271 0.000001000.00000 79 D33 0.01294 0.07345 0.000001000.00000 80 D34 0.01428 0.07811 0.000001000.00000 81 D35 -0.17013 -0.07302 0.000001000.00000 82 D36 -0.16879 -0.06836 0.000001000.00000 83 D37 -0.05484 -0.05403 0.000001000.00000 84 D38 0.01293 0.04349 0.000001000.00000 85 D39 -0.17015 -0.06893 0.000001000.00000 86 D40 -0.05349 -0.06034 0.000001000.00000 87 D41 0.01428 0.03718 0.000001000.00000 88 D42 -0.16880 -0.07524 0.000001000.00000 RFO step: Lambda0=1.659116694D-08 Lambda=-1.88378523D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078624 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 3.75D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00001 0.00000 0.00052 0.00051 2.61097 R2 4.04564 0.00000 0.00000 -0.00437 -0.00437 4.04127 R3 2.02935 0.00002 0.00000 0.00014 0.00014 2.02949 R4 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R5 2.61040 0.00002 0.00000 0.00019 0.00019 2.61059 R6 2.03421 -0.00008 0.00000 -0.00024 -0.00024 2.03397 R7 4.04642 -0.00004 0.00000 -0.00319 -0.00319 4.04323 R8 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R10 2.61040 0.00002 0.00000 0.00019 0.00019 2.61059 R11 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R12 2.02937 0.00001 0.00000 0.00012 0.00012 2.02949 R13 2.61045 0.00001 0.00000 0.00052 0.00051 2.61097 R14 2.03421 -0.00008 0.00000 -0.00024 -0.00024 2.03397 R15 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R16 2.02935 0.00002 0.00000 0.00014 0.00014 2.02949 A1 1.80404 -0.00003 0.00000 0.00077 0.00077 1.80481 A2 2.08842 0.00000 0.00000 -0.00034 -0.00034 2.08808 A3 2.07467 -0.00002 0.00000 -0.00048 -0.00048 2.07418 A4 1.76295 0.00006 0.00000 0.00124 0.00124 1.76419 A5 1.59445 0.00004 0.00000 0.00094 0.00094 1.59538 A6 2.00215 -0.00002 0.00000 -0.00069 -0.00070 2.00146 A7 2.12330 0.00013 0.00000 0.00062 0.00062 2.12392 A8 2.05020 -0.00007 0.00000 -0.00048 -0.00048 2.04972 A9 2.05016 -0.00006 0.00000 -0.00037 -0.00037 2.04978 A10 1.80389 -0.00002 0.00000 0.00057 0.00057 1.80446 A11 2.08862 -0.00002 0.00000 -0.00025 -0.00025 2.08837 A12 2.07438 0.00001 0.00000 -0.00030 -0.00030 2.07407 A13 1.76339 0.00004 0.00000 0.00125 0.00125 1.76464 A14 1.59484 0.00000 0.00000 0.00028 0.00028 1.59512 A15 2.00189 0.00000 0.00000 -0.00055 -0.00055 2.00134 A16 1.80389 -0.00002 0.00000 0.00057 0.00057 1.80446 A17 1.59484 0.00000 0.00000 0.00028 0.00028 1.59512 A18 1.76339 0.00004 0.00000 0.00125 0.00125 1.76464 A19 2.07438 0.00001 0.00000 -0.00030 -0.00030 2.07407 A20 2.08862 -0.00002 0.00000 -0.00025 -0.00025 2.08837 A21 2.00189 0.00000 0.00000 -0.00055 -0.00055 2.00134 A22 2.12330 0.00013 0.00000 0.00062 0.00062 2.12392 A23 2.05016 -0.00006 0.00000 -0.00037 -0.00037 2.04978 A24 2.05020 -0.00007 0.00000 -0.00048 -0.00048 2.04972 A25 1.80404 -0.00003 0.00000 0.00077 0.00077 1.80481 A26 1.59445 0.00004 0.00000 0.00094 0.00094 1.59538 A27 1.76295 0.00006 0.00000 0.00124 0.00124 1.76419 A28 2.07467 -0.00002 0.00000 -0.00048 -0.00048 2.07418 A29 2.08842 0.00000 0.00000 -0.00034 -0.00034 2.08808 A30 2.00215 -0.00002 0.00000 -0.00069 -0.00070 2.00146 D1 1.13140 -0.00003 0.00000 -0.00170 -0.00170 1.12970 D2 -1.63704 -0.00003 0.00000 -0.00093 -0.00093 -1.63797 D3 3.07170 0.00003 0.00000 0.00023 0.00023 3.07193 D4 0.30326 0.00003 0.00000 0.00100 0.00100 0.30426 D5 -0.59881 -0.00005 0.00000 -0.00312 -0.00312 -0.60192 D6 2.91593 -0.00006 0.00000 -0.00234 -0.00234 2.91359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09672 0.00001 0.00000 0.00010 0.00010 -2.09662 D9 2.17044 0.00001 0.00000 0.00045 0.00045 2.17089 D10 -2.17044 -0.00001 0.00000 -0.00045 -0.00045 -2.17089 D11 2.01603 0.00000 0.00000 -0.00035 -0.00035 2.01567 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09672 -0.00001 0.00000 -0.00010 -0.00010 2.09662 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01603 0.00000 0.00000 0.00035 0.00035 -2.01567 D16 -1.13133 0.00002 0.00000 0.00180 0.00180 -1.12952 D17 -3.07216 0.00000 0.00000 -0.00004 -0.00004 -3.07221 D18 0.59917 0.00002 0.00000 0.00237 0.00237 0.60154 D19 1.63713 0.00002 0.00000 0.00101 0.00101 1.63813 D20 -0.30371 0.00000 0.00000 -0.00084 -0.00084 -0.30455 D21 -2.91556 0.00002 0.00000 0.00158 0.00158 -2.91399 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09651 0.00001 0.00000 -0.00014 -0.00014 2.09637 D24 -2.17078 0.00001 0.00000 -0.00049 -0.00049 -2.17127 D25 2.17078 -0.00001 0.00000 0.00049 0.00049 2.17127 D26 -2.01589 0.00000 0.00000 0.00035 0.00035 -2.01555 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09651 -0.00001 0.00000 0.00014 0.00014 -2.09637 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01589 0.00000 0.00000 -0.00035 -0.00035 2.01555 D31 1.13133 -0.00002 0.00000 -0.00180 -0.00180 1.12952 D32 -1.63713 -0.00002 0.00000 -0.00101 -0.00101 -1.63813 D33 -0.59917 -0.00002 0.00000 -0.00237 -0.00237 -0.60154 D34 2.91556 -0.00002 0.00000 -0.00158 -0.00158 2.91399 D35 3.07216 0.00000 0.00000 0.00004 0.00004 3.07221 D36 0.30371 0.00000 0.00000 0.00084 0.00084 0.30455 D37 -1.13140 0.00003 0.00000 0.00170 0.00170 -1.12970 D38 0.59881 0.00005 0.00000 0.00312 0.00312 0.60192 D39 -3.07170 -0.00003 0.00000 -0.00023 -0.00023 -3.07193 D40 1.63704 0.00003 0.00000 0.00093 0.00093 1.63797 D41 -2.91593 0.00006 0.00000 0.00234 0.00234 -2.91359 D42 -0.30326 -0.00003 0.00000 -0.00100 -0.00100 -0.30426 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-9.338120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.131407 -2.251037 0.259335 2 6 0 -7.877047 -1.090342 0.183144 3 6 0 -7.348615 0.079536 -0.327334 4 6 0 -5.802019 0.573946 1.066016 5 6 0 -5.868011 -0.448100 1.993112 6 6 0 -5.585560 -1.756866 1.652010 7 1 0 -7.553541 -3.124132 0.720746 8 1 0 -8.732621 -1.007026 0.830865 9 1 0 -6.467137 -0.282804 2.871870 10 1 0 -4.825757 -1.948442 0.917174 11 1 0 -5.709287 -2.534568 2.382259 12 1 0 -6.409786 -2.454818 -0.509899 13 1 0 -7.935698 0.978704 -0.312420 14 1 0 -6.640170 0.019939 -1.132668 15 1 0 -5.055803 0.526424 0.294709 16 1 0 -6.090012 1.568726 1.350383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 C 2.413075 1.381464 0.000000 4 C 3.224676 2.802688 2.139585 0.000000 5 C 2.802273 2.779332 2.802688 1.381464 0.000000 6 C 2.138549 2.802273 3.224676 2.413075 1.381665 7 H 1.073961 2.128374 3.376974 4.106437 3.408970 8 H 2.106679 1.076332 2.106541 3.338143 3.141530 9 H 3.337744 3.141530 3.338143 2.106541 1.076332 10 H 2.416679 3.253537 3.467896 2.708816 2.120132 11 H 2.570918 3.408970 4.106437 3.376974 2.128374 12 H 1.074237 2.120132 2.708816 3.467896 3.253537 13 H 3.377131 2.128373 1.073961 2.572256 3.409778 14 H 2.708564 2.119894 1.074249 2.417361 3.253582 15 H 3.467517 3.253582 2.417361 1.074249 2.119894 16 H 4.106760 3.409778 2.572256 1.073961 2.128373 6 7 8 9 10 6 C 0.000000 7 H 2.570918 0.000000 8 H 3.337744 2.425798 0.000000 9 H 2.106679 3.725689 3.134106 0.000000 10 H 1.074237 2.976850 4.019614 3.047838 0.000000 11 H 1.073961 2.551369 3.725689 2.425798 1.808492 12 H 2.416679 1.808492 3.047838 4.019614 2.191369 13 H 4.106760 4.248146 2.425966 3.726631 4.444302 14 H 3.467517 3.762257 3.047700 4.019692 3.371716 15 H 2.708564 4.443733 4.019692 3.047700 2.562292 16 H 3.377131 4.955934 3.726631 2.425966 3.762510 11 12 13 14 15 11 H 0.000000 12 H 2.976850 0.000000 13 H 4.955934 3.762510 0.000000 14 H 4.443733 2.562292 1.808434 0.000000 15 H 3.762257 3.371716 2.977744 2.191837 0.000000 16 H 4.248146 4.444302 2.553351 2.977744 1.808434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691551 1.004630 1.069274 2 6 0 -0.371472 0.182238 1.389666 3 6 0 -0.371472 -1.161683 1.069792 4 6 0 -0.371472 -1.161683 -1.069792 5 6 0 -0.371472 0.182238 -1.389666 6 6 0 0.691551 1.004630 -1.069274 7 1 0 0.630075 2.056774 1.275685 8 1 0 -1.324511 0.649936 1.567053 9 1 0 -1.324511 0.649936 -1.567053 10 1 0 1.686239 0.599805 -1.095685 11 1 0 0.630075 2.056774 -1.275685 12 1 0 1.686239 0.599805 1.095685 13 1 0 -1.240967 -1.757139 1.276675 14 1 0 0.557518 -1.700485 1.095919 15 1 0 0.557518 -1.700485 -1.095919 16 1 0 -1.240967 -1.757139 -1.276675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342802 3.7605700 2.3805930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8425352240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000336 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802299 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035175 0.000082029 0.000012268 2 6 -0.000006622 0.000055183 -0.000013574 3 6 -0.000103094 -0.000173647 -0.000137367 4 6 0.000191979 -0.000079319 0.000128468 5 6 -0.000005357 0.000055587 -0.000012434 6 6 -0.000040537 0.000057826 -0.000055941 7 1 -0.000018874 0.000023553 -0.000011945 8 1 -0.000030294 0.000000007 0.000018542 9 1 -0.000016095 0.000004546 0.000031334 10 1 0.000031712 0.000005200 0.000008115 11 1 0.000004227 0.000030938 0.000008868 12 1 -0.000010805 -0.000008392 -0.000030189 13 1 0.000003389 -0.000022123 0.000060785 14 1 0.000028662 0.000010635 0.000009169 15 1 -0.000013475 -0.000002835 -0.000028793 16 1 -0.000049990 -0.000039187 0.000012696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191979 RMS 0.000057616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132120 RMS 0.000034511 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16049 0.00583 0.01303 0.01400 0.01683 Eigenvalues --- 0.01984 0.03625 0.04074 0.05262 0.05888 Eigenvalues --- 0.06273 0.06423 0.06599 0.06626 0.07531 Eigenvalues --- 0.07849 0.07890 0.08281 0.08334 0.08683 Eigenvalues --- 0.09771 0.09892 0.10239 0.14969 0.14987 Eigenvalues --- 0.15910 0.19257 0.21963 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34507 Eigenvalues --- 0.34540 0.34597 0.35755 0.38514 0.40084 Eigenvalues --- 0.40710 0.437051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.60867 -0.57627 0.18477 0.18477 -0.17148 R5 A25 A1 A10 A16 1 -0.17148 0.11415 0.11415 -0.08662 -0.08662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05255 0.18477 0.00011 -0.16049 2 R2 -0.57552 -0.57627 0.00000 0.00583 3 R3 0.00405 -0.00181 0.00003 0.01303 4 R4 0.00298 -0.00113 0.00000 0.01400 5 R5 -0.05253 -0.17148 0.00001 0.01683 6 R6 0.00000 0.01913 0.00000 0.01984 7 R7 0.57567 0.60867 0.00003 0.03625 8 R8 -0.00404 -0.00509 0.00000 0.04074 9 R9 -0.00297 -0.00636 0.00000 0.05262 10 R10 -0.05253 -0.17148 -0.00004 0.05888 11 R11 -0.00297 -0.00636 0.00000 0.06273 12 R12 -0.00404 -0.00509 0.00000 0.06423 13 R13 0.05255 0.18477 0.00000 0.06599 14 R14 0.00000 0.01913 -0.00005 0.06626 15 R15 0.00298 -0.00113 -0.00005 0.07531 16 R16 0.00405 -0.00181 0.00000 0.07849 17 A1 0.10848 0.11415 0.00002 0.07890 18 A2 -0.05177 -0.04081 0.00000 0.08281 19 A3 -0.02230 -0.01711 0.00004 0.08334 20 A4 0.05113 -0.03257 0.00000 0.08683 21 A5 0.00872 0.03978 -0.00009 0.09771 22 A6 -0.01316 -0.00471 0.00000 0.09892 23 A7 0.00000 -0.03965 0.00005 0.10239 24 A8 -0.00657 0.01874 0.00000 0.14969 25 A9 0.00658 0.01315 0.00001 0.14987 26 A10 -0.10857 -0.08662 0.00000 0.15910 27 A11 0.05179 0.06114 0.00000 0.19257 28 A12 0.02224 -0.00710 -0.00013 0.21963 29 A13 -0.05108 0.02001 -0.00002 0.34421 30 A14 -0.00863 -0.05869 0.00000 0.34437 31 A15 0.01316 0.00838 0.00000 0.34437 32 A16 -0.10857 -0.08662 -0.00001 0.34440 33 A17 -0.00863 -0.05869 0.00000 0.34441 34 A18 -0.05108 0.02001 0.00000 0.34441 35 A19 0.02224 -0.00710 -0.00002 0.34507 36 A20 0.05179 0.06114 0.00003 0.34540 37 A21 0.01316 0.00838 0.00000 0.34597 38 A22 0.00000 -0.03965 0.00006 0.35755 39 A23 0.00658 0.01315 0.00000 0.38514 40 A24 -0.00657 0.01874 -0.00004 0.40084 41 A25 0.10848 0.11415 0.00000 0.40710 42 A26 0.00872 0.03978 -0.00022 0.43705 43 A27 0.05113 -0.03257 0.000001000.00000 44 A28 -0.02230 -0.01711 0.000001000.00000 45 A29 -0.05177 -0.04081 0.000001000.00000 46 A30 -0.01316 -0.00471 0.000001000.00000 47 D1 0.05484 0.04381 0.000001000.00000 48 D2 0.05346 0.06377 0.000001000.00000 49 D3 0.17012 0.06405 0.000001000.00000 50 D4 0.16874 0.08401 0.000001000.00000 51 D5 -0.01286 -0.06592 0.000001000.00000 52 D6 -0.01425 -0.04596 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00260 -0.01275 0.000001000.00000 55 D9 0.00795 -0.01309 0.000001000.00000 56 D10 -0.00795 0.01309 0.000001000.00000 57 D11 -0.00535 0.00034 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00260 0.01275 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00535 -0.00034 0.000001000.00000 62 D16 0.05464 0.05748 0.000001000.00000 63 D17 0.16998 0.06432 0.000001000.00000 64 D18 -0.01300 -0.06626 0.000001000.00000 65 D19 0.05335 0.03865 0.000001000.00000 66 D20 0.16869 0.04550 0.000001000.00000 67 D21 -0.01430 -0.08508 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00262 -0.03876 0.000001000.00000 70 D24 0.00800 -0.04119 0.000001000.00000 71 D25 -0.00800 0.04119 0.000001000.00000 72 D26 -0.00537 0.00243 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00262 0.03876 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00537 -0.00243 0.000001000.00000 77 D31 -0.05464 -0.05748 0.000001000.00000 78 D32 -0.05335 -0.03865 0.000001000.00000 79 D33 0.01300 0.06626 0.000001000.00000 80 D34 0.01430 0.08508 0.000001000.00000 81 D35 -0.16998 -0.06432 0.000001000.00000 82 D36 -0.16869 -0.04550 0.000001000.00000 83 D37 -0.05484 -0.04381 0.000001000.00000 84 D38 0.01286 0.06592 0.000001000.00000 85 D39 -0.17012 -0.06405 0.000001000.00000 86 D40 -0.05346 -0.06377 0.000001000.00000 87 D41 0.01425 0.04596 0.000001000.00000 88 D42 -0.16874 -0.08401 0.000001000.00000 RFO step: Lambda0=7.099103626D-08 Lambda=-5.61973197D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032375 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 -0.00007 0.00000 -0.00032 -0.00032 2.61065 R2 4.04127 0.00003 0.00000 0.00192 0.00192 4.04319 R3 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R4 2.03001 0.00002 0.00000 0.00003 0.00003 2.03004 R5 2.61059 -0.00013 0.00000 -0.00016 -0.00016 2.61043 R6 2.03397 0.00004 0.00000 0.00006 0.00006 2.03404 R7 4.04323 0.00012 0.00000 0.00094 0.00094 4.04417 R8 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R9 2.03004 0.00001 0.00000 0.00001 0.00001 2.03005 R10 2.61059 -0.00013 0.00000 -0.00016 -0.00016 2.61043 R11 2.03004 0.00001 0.00000 0.00001 0.00001 2.03005 R12 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R13 2.61097 -0.00007 0.00000 -0.00032 -0.00032 2.61065 R14 2.03397 0.00004 0.00000 0.00006 0.00006 2.03404 R15 2.03001 0.00002 0.00000 0.00003 0.00003 2.03004 R16 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 A1 1.80481 0.00003 0.00000 -0.00023 -0.00023 1.80459 A2 2.08808 -0.00002 0.00000 -0.00003 -0.00003 2.08805 A3 2.07418 0.00000 0.00000 0.00008 0.00008 2.07426 A4 1.76419 0.00000 0.00000 -0.00006 -0.00006 1.76414 A5 1.59538 0.00001 0.00000 -0.00007 -0.00007 1.59532 A6 2.00146 0.00001 0.00000 0.00014 0.00014 2.00160 A7 2.12392 -0.00009 0.00000 -0.00022 -0.00022 2.12371 A8 2.04972 0.00004 0.00000 0.00019 0.00019 2.04991 A9 2.04978 0.00004 0.00000 0.00020 0.00020 2.04998 A10 1.80446 0.00001 0.00000 -0.00005 -0.00005 1.80441 A11 2.08837 -0.00003 0.00000 -0.00026 -0.00026 2.08811 A12 2.07407 0.00002 0.00000 0.00039 0.00039 2.07446 A13 1.76464 -0.00002 0.00000 -0.00054 -0.00054 1.76410 A14 1.59512 -0.00002 0.00000 -0.00018 -0.00018 1.59494 A15 2.00134 0.00002 0.00000 0.00029 0.00029 2.00163 A16 1.80446 0.00001 0.00000 -0.00005 -0.00005 1.80441 A17 1.59512 -0.00002 0.00000 -0.00018 -0.00018 1.59494 A18 1.76464 -0.00002 0.00000 -0.00054 -0.00054 1.76410 A19 2.07407 0.00002 0.00000 0.00039 0.00039 2.07446 A20 2.08837 -0.00003 0.00000 -0.00026 -0.00026 2.08811 A21 2.00134 0.00002 0.00000 0.00029 0.00029 2.00163 A22 2.12392 -0.00009 0.00000 -0.00022 -0.00022 2.12371 A23 2.04978 0.00004 0.00000 0.00020 0.00020 2.04998 A24 2.04972 0.00004 0.00000 0.00019 0.00019 2.04991 A25 1.80481 0.00003 0.00000 -0.00023 -0.00023 1.80459 A26 1.59538 0.00001 0.00000 -0.00007 -0.00007 1.59532 A27 1.76419 0.00000 0.00000 -0.00006 -0.00006 1.76414 A28 2.07418 0.00000 0.00000 0.00008 0.00008 2.07426 A29 2.08808 -0.00002 0.00000 -0.00003 -0.00003 2.08805 A30 2.00146 0.00001 0.00000 0.00014 0.00014 2.00160 D1 1.12970 0.00001 0.00000 0.00037 0.00037 1.13006 D2 -1.63797 0.00001 0.00000 -0.00019 -0.00019 -1.63816 D3 3.07193 0.00001 0.00000 0.00012 0.00012 3.07205 D4 0.30426 0.00002 0.00000 -0.00043 -0.00043 0.30383 D5 -0.60192 -0.00002 0.00000 0.00056 0.00056 -0.60137 D6 2.91359 -0.00002 0.00000 0.00000 0.00000 2.91359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09662 0.00000 0.00000 -0.00002 -0.00002 -2.09664 D9 2.17089 -0.00001 0.00000 -0.00014 -0.00014 2.17075 D10 -2.17089 0.00001 0.00000 0.00014 0.00014 -2.17075 D11 2.01567 0.00001 0.00000 0.00012 0.00012 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09662 0.00000 0.00000 0.00002 0.00002 2.09664 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01567 -0.00001 0.00000 -0.00012 -0.00012 -2.01580 D16 -1.12952 0.00000 0.00000 -0.00046 -0.00046 -1.12998 D17 -3.07221 0.00003 0.00000 0.00038 0.00038 -3.07183 D18 0.60154 -0.00001 0.00000 -0.00057 -0.00057 0.60097 D19 1.63813 -0.00001 0.00000 0.00010 0.00010 1.63823 D20 -0.30455 0.00002 0.00000 0.00093 0.00093 -0.30362 D21 -2.91399 -0.00001 0.00000 -0.00001 -0.00001 -2.91400 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09637 0.00002 0.00000 0.00035 0.00035 2.09672 D24 -2.17127 0.00003 0.00000 0.00054 0.00054 -2.17073 D25 2.17127 -0.00003 0.00000 -0.00054 -0.00054 2.17073 D26 -2.01555 -0.00001 0.00000 -0.00019 -0.00019 -2.01574 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09637 -0.00002 0.00000 -0.00035 -0.00035 -2.09672 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01555 0.00001 0.00000 0.00019 0.00019 2.01574 D31 1.12952 0.00000 0.00000 0.00046 0.00046 1.12998 D32 -1.63813 0.00001 0.00000 -0.00010 -0.00010 -1.63823 D33 -0.60154 0.00001 0.00000 0.00057 0.00057 -0.60097 D34 2.91399 0.00001 0.00000 0.00001 0.00001 2.91400 D35 3.07221 -0.00003 0.00000 -0.00038 -0.00038 3.07183 D36 0.30455 -0.00002 0.00000 -0.00093 -0.00093 0.30362 D37 -1.12970 -0.00001 0.00000 -0.00037 -0.00037 -1.13006 D38 0.60192 0.00002 0.00000 -0.00056 -0.00056 0.60137 D39 -3.07193 -0.00001 0.00000 -0.00012 -0.00012 -3.07205 D40 1.63797 -0.00001 0.00000 0.00019 0.00019 1.63816 D41 -2.91359 0.00002 0.00000 0.00000 0.00000 -2.91359 D42 -0.30426 -0.00002 0.00000 0.00043 0.00043 -0.30383 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.454852D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1385 3.3643 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5482 3.3643 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3817 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4083 60.9821 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.638 121.8653 109.7727 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.842 121.659 109.7472 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0809 98.0324 114.4381 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4088 112.0147 116.01 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6751 116.4752 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6918 125.2997 125.2997 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4402 118.9768 115.7191 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.444 115.7191 118.9768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 100.0 60.9821 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.655 109.7727 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8357 109.7472 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1066 114.4381 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3936 116.01 112.0147 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6683 106.6521 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 100.0 60.9821 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3936 116.01 112.0147 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1066 114.4381 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8357 109.7472 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.655 109.7727 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6683 106.6521 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6918 125.2997 125.2997 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.444 115.7191 118.9768 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4402 118.9768 115.7191 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4083 60.9821 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4088 112.0147 116.01 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0809 98.0324 114.4381 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.842 121.659 109.7472 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.638 121.8653 109.7727 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6751 116.4752 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7269 98.5948 118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8487 -80.6075 -60.6259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0086 179.5813 -120.75 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4329 0.3789 60.0245 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4878 -0.7016 -3.8402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9366 -179.904 176.9343 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1275 -115.0321 -117.8906 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3829 122.1007 117.222 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3829 -122.1007 -117.222 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4897 122.8672 124.8874 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1275 115.0321 117.8906 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4897 -122.8672 -124.8874 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7168 -118.5996 -98.5948 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0245 120.75 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4658 3.8402 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8581 60.6259 80.6075 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4496 -60.0245 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9593 -176.9343 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1132 117.8906 115.0321 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4045 -117.222 -122.1007 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4045 117.222 122.1007 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4823 -124.8874 -122.8672 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1132 -117.8906 -115.0321 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4823 124.8874 122.8672 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7168 118.5996 98.5948 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8581 -60.6259 -80.6075 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4658 -3.8402 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9593 176.9343 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0245 -120.75 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4496 60.0245 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7269 -98.5948 -118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4878 0.7016 3.8402 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0086 -179.5813 120.75 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8487 80.6075 60.6259 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9366 179.904 -176.9343 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4329 -0.3789 -60.0245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.131407 -2.251037 0.259335 2 6 0 -7.877047 -1.090342 0.183144 3 6 0 -7.348615 0.079536 -0.327334 4 6 0 -5.802019 0.573946 1.066016 5 6 0 -5.868011 -0.448100 1.993112 6 6 0 -5.585560 -1.756866 1.652010 7 1 0 -7.553541 -3.124132 0.720746 8 1 0 -8.732621 -1.007026 0.830865 9 1 0 -6.467137 -0.282804 2.871870 10 1 0 -4.825757 -1.948442 0.917174 11 1 0 -5.709287 -2.534568 2.382259 12 1 0 -6.409786 -2.454818 -0.509899 13 1 0 -7.935698 0.978704 -0.312420 14 1 0 -6.640170 0.019939 -1.132668 15 1 0 -5.055803 0.526424 0.294709 16 1 0 -6.090012 1.568726 1.350383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 C 2.413075 1.381464 0.000000 4 C 3.224676 2.802688 2.139585 0.000000 5 C 2.802273 2.779332 2.802688 1.381464 0.000000 6 C 2.138549 2.802273 3.224676 2.413075 1.381665 7 H 1.073961 2.128374 3.376974 4.106437 3.408970 8 H 2.106679 1.076332 2.106541 3.338143 3.141530 9 H 3.337744 3.141530 3.338143 2.106541 1.076332 10 H 2.416679 3.253537 3.467896 2.708816 2.120132 11 H 2.570918 3.408970 4.106437 3.376974 2.128374 12 H 1.074237 2.120132 2.708816 3.467896 3.253537 13 H 3.377131 2.128373 1.073961 2.572256 3.409778 14 H 2.708564 2.119894 1.074249 2.417361 3.253582 15 H 3.467517 3.253582 2.417361 1.074249 2.119894 16 H 4.106760 3.409778 2.572256 1.073961 2.128373 6 7 8 9 10 6 C 0.000000 7 H 2.570918 0.000000 8 H 3.337744 2.425798 0.000000 9 H 2.106679 3.725689 3.134106 0.000000 10 H 1.074237 2.976850 4.019614 3.047838 0.000000 11 H 1.073961 2.551369 3.725689 2.425798 1.808492 12 H 2.416679 1.808492 3.047838 4.019614 2.191369 13 H 4.106760 4.248146 2.425966 3.726631 4.444302 14 H 3.467517 3.762257 3.047700 4.019692 3.371716 15 H 2.708564 4.443733 4.019692 3.047700 2.562292 16 H 3.377131 4.955934 3.726631 2.425966 3.762510 11 12 13 14 15 11 H 0.000000 12 H 2.976850 0.000000 13 H 4.955934 3.762510 0.000000 14 H 4.443733 2.562292 1.808434 0.000000 15 H 3.762257 3.371716 2.977744 2.191837 0.000000 16 H 4.248146 4.444302 2.553351 2.977744 1.808434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691551 1.004630 1.069274 2 6 0 -0.371472 0.182238 1.389666 3 6 0 -0.371472 -1.161683 1.069792 4 6 0 -0.371472 -1.161683 -1.069792 5 6 0 -0.371472 0.182238 -1.389666 6 6 0 0.691551 1.004630 -1.069274 7 1 0 0.630075 2.056774 1.275685 8 1 0 -1.324511 0.649936 1.567053 9 1 0 -1.324511 0.649936 -1.567053 10 1 0 1.686239 0.599805 -1.095685 11 1 0 0.630075 2.056774 -1.275685 12 1 0 1.686239 0.599805 1.095685 13 1 0 -1.240967 -1.757139 1.276675 14 1 0 0.557518 -1.700485 1.095919 15 1 0 0.557518 -1.700485 -1.095919 16 1 0 -1.240967 -1.757139 -1.276675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342802 3.7605700 2.3805930 ********************************************************************** 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 -- -11.16955 -11.16899 -11.16866 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03902 -0.94475 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72505 -0.66473 -0.62734 -0.61204 Alpha occ. eigenvalues -- -0.56340 -0.54070 -0.52291 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47654 -0.31369 -0.29201 Alpha virt. eigenvalues -- 0.14548 0.17090 0.26438 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35695 0.37633 0.38695 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43026 0.48100 0.53542 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84097 0.87187 0.96817 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00493 1.01019 1.07035 Alpha virt. eigenvalues -- 1.08311 1.09478 1.13001 1.16175 1.18665 Alpha virt. eigenvalues -- 1.25684 1.25770 1.31734 1.32587 1.32646 Alpha virt. eigenvalues -- 1.36831 1.37299 1.37348 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43863 1.46652 1.47391 1.61242 1.78573 Alpha virt. eigenvalues -- 1.84857 1.86696 1.97405 2.11064 2.63499 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342532 0.439031 -0.105730 -0.020005 -0.033100 0.081357 2 C 0.439031 5.281999 0.439468 -0.033032 -0.086147 -0.033100 3 C -0.105730 0.439468 5.342256 0.080843 -0.033032 -0.020005 4 C -0.020005 -0.033032 0.080843 5.342256 0.439468 -0.105730 5 C -0.033100 -0.086147 -0.033032 0.439468 5.281999 0.439031 6 C 0.081357 -0.033100 -0.020005 -0.105730 0.439031 5.342532 7 H 0.392441 -0.044191 0.003244 0.000121 0.000419 -0.009537 8 H -0.043497 0.407750 -0.043496 0.000474 -0.000293 0.000477 9 H 0.000477 -0.000293 0.000474 -0.043496 0.407750 -0.043497 10 H -0.016358 -0.000073 0.000333 0.000912 -0.054284 0.395157 11 H -0.009537 0.000419 0.000121 0.003244 -0.044191 0.392441 12 H 0.395157 -0.054284 0.000912 0.000333 -0.000073 -0.016358 13 H 0.003243 -0.044183 0.392458 -0.009477 0.000416 0.000120 14 H 0.000907 -0.054337 0.395179 -0.016308 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016308 0.395179 -0.054337 0.000907 16 H 0.000120 0.000416 -0.009477 0.392458 -0.044183 0.003243 7 8 9 10 11 12 1 C 0.392441 -0.043497 0.000477 -0.016358 -0.009537 0.395157 2 C -0.044191 0.407750 -0.000293 -0.000073 0.000419 -0.054284 3 C 0.003244 -0.043496 0.000474 0.000333 0.000121 0.000912 4 C 0.000121 0.000474 -0.043496 0.000912 0.003244 0.000333 5 C 0.000419 -0.000293 0.407750 -0.054284 -0.044191 -0.000073 6 C -0.009537 0.000477 -0.043497 0.395157 0.392441 -0.016358 7 H 0.468322 -0.002370 -0.000007 0.000229 -0.000084 -0.023490 8 H -0.002370 0.469840 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469840 0.002375 -0.002370 -0.000006 10 H 0.000229 -0.000006 0.002375 0.477467 -0.023490 -0.001588 11 H -0.000084 -0.000007 -0.002370 -0.023490 0.468322 0.000229 12 H -0.023490 0.002375 -0.000006 -0.001588 0.000229 0.477467 13 H -0.000058 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000070 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002377 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000907 0.000333 0.000120 2 C -0.044183 -0.054337 -0.000076 0.000416 3 C 0.392458 0.395179 -0.016308 -0.009477 4 C -0.009477 -0.016308 0.395179 0.392458 5 C 0.000416 -0.000076 -0.054337 -0.044183 6 C 0.000120 0.000333 0.000907 0.003243 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002371 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001745 -0.000070 -0.000004 13 H 0.468302 -0.023509 0.000227 -0.000082 14 H -0.023509 0.477532 -0.001583 0.000227 15 H 0.000227 -0.001583 0.477532 -0.023509 16 H -0.000082 0.000227 -0.023509 0.468302 Mulliken charges: 1 1 C -0.427370 2 C -0.219367 3 C -0.427241 4 C -0.427241 5 C -0.219367 6 C -0.427370 7 H 0.214995 8 H 0.208719 9 H 0.208719 10 H 0.217685 11 H 0.214995 12 H 0.217685 13 H 0.214955 14 H 0.217623 15 H 0.217623 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005310 2 C -0.010647 3 C 0.005337 4 C 0.005337 5 C -0.010647 6 C 0.005310 Electronic spatial extent (au): = 587.7212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1428 Y= -0.0694 Z= 0.0000 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0634 YY= -35.7952 ZZ= -44.8249 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8311 YY= 3.0993 ZZ= -5.9304 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2837 YYY= 1.3892 ZZZ= 0.0000 XYY= -0.2893 XXY= -1.3886 XXZ= 0.0000 XZZ= -2.0203 YZZ= 0.9861 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5266 YYYY= -267.3324 ZZZZ= -435.0057 XXXY= -44.7572 XXXZ= 0.0000 YYYX= -41.7269 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2890 XXZZ= -83.8283 YYZZ= -108.5927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0039 N-N= 2.288425352240D+02 E-N=-9.960301754906D+02 KE= 2.312132594305D+02 Symmetry A' KE= 1.154360262721D+02 Symmetry A" KE= 1.157772331584D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|STH13|07-Dec-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-7.131407234,-2.2510370191,0.2593354981|C,- 7.8770472034,-1.0903416133,0.1831440566|C,-7.3486150759,0.0795360099,- 0.3273335758|C,-5.802019033,0.5739464144,1.0660158177|C,-5.8680105696, -0.4480998208,1.9931124631|C,-5.5855600138,-1.7568659956,1.6520102672| H,-7.5535411857,-3.1241321639,0.7207460219|H,-8.7326214401,-1.00702553 01,0.8308649888|H,-6.4671373885,-0.2828035255,2.8718703592|H,-4.825757 3986,-1.9484417474,0.917173907|H,-5.7092874299,-2.5345675846,2.3822592 942|H,-6.4097857813,-2.4548183911,-0.5098987901|H,-7.9356984325,0.9787 038323,-0.3124204913|H,-6.6401695847,0.0199388897,-1.1326683376|H,-5.0 558030177,0.5264236431,0.2947090344|H,-6.0900122021,1.5687263401,1.350 3833168||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028023|RMSD=1.68 7e-009|RMSF=5.762e-005|Dipole=0.0428237,-0.0075445,-0.0448566|Quadrupo le=-1.3259927,2.0001834,-0.6741907,-1.1053009,-3.0300287,-1.0473863|PG =CS [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:37:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.131407234,-2.2510370191,0.2593354981 C,0,-7.8770472034,-1.0903416133,0.1831440566 C,0,-7.3486150759,0.0795360099,-0.3273335758 C,0,-5.802019033,0.5739464144,1.0660158177 C,0,-5.8680105696,-0.4480998208,1.9931124631 C,0,-5.5855600138,-1.7568659956,1.6520102672 H,0,-7.5535411857,-3.1241321639,0.7207460219 H,0,-8.7326214401,-1.0070255301,0.8308649888 H,0,-6.4671373885,-0.2828035255,2.8718703592 H,0,-4.8257573986,-1.9484417474,0.917173907 H,0,-5.7092874299,-2.5345675846,2.3822592942 H,0,-6.4097857813,-2.4548183911,-0.5098987901 H,0,-7.9356984325,0.9787038323,-0.3124204913 H,0,-6.6401695847,0.0199388897,-1.1326683376 H,0,-5.0558030177,0.5264236431,0.2947090344 H,0,-6.0900122021,1.5687263401,1.3503833168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1385 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4083 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.638 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.842 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0809 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4088 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6751 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6918 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4402 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.444 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3882 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.655 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8357 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.1066 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3936 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6683 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3882 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3936 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.1066 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8357 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.655 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6683 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6918 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.444 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4083 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4088 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0809 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.842 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.638 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7269 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8487 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0086 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4329 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4878 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9366 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1275 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3829 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3829 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4897 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1275 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4897 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7168 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0245 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4658 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8581 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4496 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9593 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1132 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4045 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4045 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4823 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1132 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4823 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7168 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8581 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4658 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9593 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0245 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4496 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7269 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4878 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0086 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8487 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9366 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4329 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 -7.131407 -2.251037 0.259335 2 6 0 -7.877047 -1.090342 0.183144 3 6 0 -7.348615 0.079536 -0.327334 4 6 0 -5.802019 0.573946 1.066016 5 6 0 -5.868011 -0.448100 1.993112 6 6 0 -5.585560 -1.756866 1.652010 7 1 0 -7.553541 -3.124132 0.720746 8 1 0 -8.732621 -1.007026 0.830865 9 1 0 -6.467137 -0.282804 2.871870 10 1 0 -4.825757 -1.948442 0.917174 11 1 0 -5.709287 -2.534568 2.382259 12 1 0 -6.409786 -2.454818 -0.509899 13 1 0 -7.935698 0.978704 -0.312420 14 1 0 -6.640170 0.019939 -1.132668 15 1 0 -5.055803 0.526424 0.294709 16 1 0 -6.090012 1.568726 1.350383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 C 2.413075 1.381464 0.000000 4 C 3.224676 2.802688 2.139585 0.000000 5 C 2.802273 2.779332 2.802688 1.381464 0.000000 6 C 2.138549 2.802273 3.224676 2.413075 1.381665 7 H 1.073961 2.128374 3.376974 4.106437 3.408970 8 H 2.106679 1.076332 2.106541 3.338143 3.141530 9 H 3.337744 3.141530 3.338143 2.106541 1.076332 10 H 2.416679 3.253537 3.467896 2.708816 2.120132 11 H 2.570918 3.408970 4.106437 3.376974 2.128374 12 H 1.074237 2.120132 2.708816 3.467896 3.253537 13 H 3.377131 2.128373 1.073961 2.572256 3.409778 14 H 2.708564 2.119894 1.074249 2.417361 3.253582 15 H 3.467517 3.253582 2.417361 1.074249 2.119894 16 H 4.106760 3.409778 2.572256 1.073961 2.128373 6 7 8 9 10 6 C 0.000000 7 H 2.570918 0.000000 8 H 3.337744 2.425798 0.000000 9 H 2.106679 3.725689 3.134106 0.000000 10 H 1.074237 2.976850 4.019614 3.047838 0.000000 11 H 1.073961 2.551369 3.725689 2.425798 1.808492 12 H 2.416679 1.808492 3.047838 4.019614 2.191369 13 H 4.106760 4.248146 2.425966 3.726631 4.444302 14 H 3.467517 3.762257 3.047700 4.019692 3.371716 15 H 2.708564 4.443733 4.019692 3.047700 2.562292 16 H 3.377131 4.955934 3.726631 2.425966 3.762510 11 12 13 14 15 11 H 0.000000 12 H 2.976850 0.000000 13 H 4.955934 3.762510 0.000000 14 H 4.443733 2.562292 1.808434 0.000000 15 H 3.762257 3.371716 2.977744 2.191837 0.000000 16 H 4.248146 4.444302 2.553351 2.977744 1.808434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691551 1.004630 1.069274 2 6 0 -0.371472 0.182238 1.389666 3 6 0 -0.371472 -1.161683 1.069792 4 6 0 -0.371472 -1.161683 -1.069792 5 6 0 -0.371472 0.182238 -1.389666 6 6 0 0.691551 1.004630 -1.069274 7 1 0 0.630075 2.056774 1.275685 8 1 0 -1.324511 0.649936 1.567053 9 1 0 -1.324511 0.649936 -1.567053 10 1 0 1.686239 0.599805 -1.095685 11 1 0 0.630075 2.056774 -1.275685 12 1 0 1.686239 0.599805 1.095685 13 1 0 -1.240967 -1.757139 1.276675 14 1 0 0.557518 -1.700485 1.095919 15 1 0 0.557518 -1.700485 -1.095919 16 1 0 -1.240967 -1.757139 -1.276675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342802 3.7605700 2.3805930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8425352240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\boat_ts_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802299 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-01 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.16D-03 6.10D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-11 2.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.51D-12 6.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.36D-13 1.89D-07. 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.38D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.97D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.80D-07 9.68D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.73D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.07D-13 1.02D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 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 -- -11.16955 -11.16899 -11.16866 -11.16837 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03902 -0.94475 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72505 -0.66473 -0.62734 -0.61204 Alpha occ. eigenvalues -- -0.56340 -0.54070 -0.52291 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47654 -0.31369 -0.29201 Alpha virt. eigenvalues -- 0.14548 0.17090 0.26438 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35695 0.37633 0.38695 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43026 0.48100 0.53542 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84097 0.87187 0.96817 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00493 1.01019 1.07035 Alpha virt. eigenvalues -- 1.08311 1.09478 1.13001 1.16175 1.18665 Alpha virt. eigenvalues -- 1.25684 1.25770 1.31734 1.32587 1.32646 Alpha virt. eigenvalues -- 1.36831 1.37299 1.37348 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43863 1.46652 1.47391 1.61242 1.78573 Alpha virt. eigenvalues -- 1.84857 1.86696 1.97405 2.11064 2.63499 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342532 0.439031 -0.105730 -0.020005 -0.033100 0.081357 2 C 0.439031 5.281999 0.439468 -0.033032 -0.086147 -0.033100 3 C -0.105730 0.439468 5.342256 0.080843 -0.033032 -0.020005 4 C -0.020005 -0.033032 0.080843 5.342256 0.439468 -0.105730 5 C -0.033100 -0.086147 -0.033032 0.439468 5.281999 0.439031 6 C 0.081357 -0.033100 -0.020005 -0.105730 0.439031 5.342532 7 H 0.392441 -0.044191 0.003244 0.000121 0.000419 -0.009537 8 H -0.043497 0.407750 -0.043496 0.000474 -0.000293 0.000477 9 H 0.000477 -0.000293 0.000474 -0.043496 0.407750 -0.043497 10 H -0.016358 -0.000073 0.000333 0.000912 -0.054284 0.395157 11 H -0.009537 0.000419 0.000121 0.003244 -0.044191 0.392441 12 H 0.395157 -0.054284 0.000912 0.000333 -0.000073 -0.016358 13 H 0.003243 -0.044183 0.392458 -0.009477 0.000416 0.000120 14 H 0.000907 -0.054337 0.395179 -0.016308 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016308 0.395179 -0.054337 0.000907 16 H 0.000120 0.000416 -0.009477 0.392458 -0.044183 0.003243 7 8 9 10 11 12 1 C 0.392441 -0.043497 0.000477 -0.016358 -0.009537 0.395157 2 C -0.044191 0.407750 -0.000293 -0.000073 0.000419 -0.054284 3 C 0.003244 -0.043496 0.000474 0.000333 0.000121 0.000912 4 C 0.000121 0.000474 -0.043496 0.000912 0.003244 0.000333 5 C 0.000419 -0.000293 0.407750 -0.054284 -0.044191 -0.000073 6 C -0.009537 0.000477 -0.043497 0.395157 0.392441 -0.016358 7 H 0.468322 -0.002370 -0.000007 0.000229 -0.000084 -0.023490 8 H -0.002370 0.469840 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469840 0.002375 -0.002370 -0.000006 10 H 0.000229 -0.000006 0.002375 0.477467 -0.023490 -0.001588 11 H -0.000084 -0.000007 -0.002370 -0.023490 0.468322 0.000229 12 H -0.023490 0.002375 -0.000006 -0.001588 0.000229 0.477467 13 H -0.000058 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000070 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002377 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000907 0.000333 0.000120 2 C -0.044183 -0.054337 -0.000076 0.000416 3 C 0.392458 0.395179 -0.016308 -0.009477 4 C -0.009477 -0.016308 0.395179 0.392458 5 C 0.000416 -0.000076 -0.054337 -0.044183 6 C 0.000120 0.000333 0.000907 0.003243 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002371 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001745 -0.000070 -0.000004 13 H 0.468302 -0.023509 0.000227 -0.000082 14 H -0.023509 0.477532 -0.001583 0.000227 15 H 0.000227 -0.001583 0.477532 -0.023509 16 H -0.000082 0.000227 -0.023509 0.468302 Mulliken charges: 1 1 C -0.427370 2 C -0.219367 3 C -0.427241 4 C -0.427241 5 C -0.219367 6 C -0.427370 7 H 0.214995 8 H 0.208719 9 H 0.208719 10 H 0.217685 11 H 0.214995 12 H 0.217685 13 H 0.214955 14 H 0.217623 15 H 0.217623 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005310 2 C -0.010647 3 C 0.005337 4 C 0.005337 5 C -0.010647 6 C 0.005310 APT charges: 1 1 C 0.064550 2 C -0.169268 3 C 0.064483 4 C 0.064483 5 C -0.169268 6 C 0.064550 7 H 0.004953 8 H 0.022897 9 H 0.022897 10 H 0.003659 11 H 0.004953 12 H 0.003659 13 H 0.005047 14 H 0.003680 15 H 0.003680 16 H 0.005047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073162 2 C -0.146372 3 C 0.073210 4 C 0.073210 5 C -0.146372 6 C 0.073162 Electronic spatial extent (au): = 587.7212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1428 Y= -0.0694 Z= 0.0000 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0634 YY= -35.7952 ZZ= -44.8249 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8311 YY= 3.0993 ZZ= -5.9304 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2837 YYY= 1.3892 ZZZ= 0.0000 XYY= -0.2893 XXY= -1.3886 XXZ= 0.0000 XZZ= -2.0203 YZZ= 0.9861 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5266 YYYY= -267.3324 ZZZZ= -435.0057 XXXY= -44.7572 XXXZ= 0.0000 YYYX= -41.7269 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2890 XXZZ= -83.8283 YYZZ= -108.5927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0039 N-N= 2.288425352240D+02 E-N=-9.960301754946D+02 KE= 2.312132594321D+02 Symmetry A' KE= 1.154360262728D+02 Symmetry A" KE= 1.157772331593D+02 Exact polarizability: 54.959 9.445 69.601 0.000 0.000 63.714 Approx polarizability: 52.734 10.492 69.005 0.000 0.000 59.549 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.5091 -7.4023 0.0005 0.0009 0.0009 5.3353 Low frequencies --- 8.0432 155.3439 382.4196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4889154 0.9978331 6.2644600 Diagonal vibrational hyperpolarizability: 4.9795121 -10.7454160 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -840.5091 155.3438 382.4196 Red. masses -- 8.4507 2.2243 5.3831 Frc consts -- 3.5175 0.0316 0.4638 IR Inten -- 1.6416 0.0000 0.0605 Raman Activ -- 27.0101 0.1933 41.6615 Depolar (P) -- 0.7499 0.7500 0.1865 Depolar (U) -- 0.8571 0.8571 0.3143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.28 2 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.28 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.28 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.28 7 1 -0.02 0.03 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 8 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 9 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 10 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.07 11 1 -0.02 0.03 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 12 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.07 13 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 14 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 15 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 16 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.4279 441.9768 459.3162 Red. masses -- 4.5478 2.1405 2.1543 Frc consts -- 0.4190 0.2464 0.2678 IR Inten -- 0.0002 12.3049 0.0031 Raman Activ -- 21.0419 18.1000 1.7608 Depolar (P) -- 0.7500 0.7500 0.1233 Depolar (U) -- 0.8571 0.8571 0.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 2 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 3 6 0.03 0.17 -0.21 -0.08 0.03 -0.08 -0.07 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.03 -0.08 -0.07 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.10 0.12 0.23 -0.09 0.04 -0.04 -0.13 0.04 0.03 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 10 1 -0.11 -0.13 0.22 0.05 -0.10 -0.24 0.04 0.21 0.18 11 1 -0.10 -0.12 0.23 0.09 -0.04 -0.04 -0.13 0.04 -0.03 12 1 0.11 0.13 0.22 -0.05 0.10 -0.24 0.04 0.21 -0.18 13 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 14 1 0.04 0.17 -0.22 -0.11 -0.02 -0.24 -0.14 -0.16 -0.18 15 1 -0.04 -0.17 -0.22 0.11 0.02 -0.24 -0.14 -0.16 0.18 16 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.6364 494.2583 858.6336 Red. masses -- 1.7176 1.8147 1.4377 Frc consts -- 0.2138 0.2612 0.6245 IR Inten -- 2.6935 0.0420 0.1283 Raman Activ -- 0.6766 8.2221 5.1515 Depolar (P) -- 0.7500 0.2006 0.7292 Depolar (U) -- 0.8571 0.3342 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.02 0.02 0.08 0.05 0.00 -0.04 0.00 2 6 0.11 -0.05 -0.03 0.07 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 0.02 -0.05 -0.07 0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.02 -0.05 -0.07 -0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 0.07 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.02 0.02 0.08 -0.05 0.00 -0.04 0.00 7 1 -0.27 0.09 -0.03 -0.24 0.08 -0.01 -0.13 0.03 -0.38 8 1 0.09 -0.04 -0.13 0.04 -0.02 -0.32 -0.06 0.03 -0.23 9 1 -0.09 0.04 -0.13 0.04 -0.02 0.32 -0.06 0.03 0.23 10 1 -0.12 -0.35 0.09 0.11 0.30 -0.12 0.04 0.07 -0.21 11 1 0.27 -0.09 -0.03 -0.24 0.08 0.01 -0.13 0.03 0.38 12 1 0.12 0.35 0.09 0.11 0.30 0.12 0.04 0.07 0.21 13 1 -0.23 0.16 -0.03 -0.21 0.14 -0.01 -0.10 0.08 -0.38 14 1 -0.20 -0.30 0.09 -0.17 -0.27 0.12 -0.03 -0.07 0.21 15 1 0.20 0.30 0.09 -0.17 -0.27 -0.12 -0.03 -0.07 -0.21 16 1 0.23 -0.16 -0.03 -0.21 0.14 0.01 -0.10 0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.8002 872.1007 886.2208 Red. masses -- 1.2610 1.4588 1.0883 Frc consts -- 0.5569 0.6537 0.5036 IR Inten -- 15.9229 72.3350 7.4319 Raman Activ -- 1.1275 6.2208 0.6235 Depolar (P) -- 0.7499 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 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 2 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.07 0.04 -0.29 -0.03 0.03 -0.38 -0.21 0.03 -0.37 8 1 0.03 0.06 0.00 -0.08 0.04 -0.39 0.04 0.08 0.00 9 1 0.03 0.06 0.00 0.08 -0.04 -0.39 0.04 0.08 0.00 10 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 11 1 0.07 0.04 0.29 0.03 -0.03 -0.38 -0.21 0.03 0.37 12 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 13 1 -0.01 0.08 0.29 -0.04 0.01 -0.38 0.15 -0.15 0.37 14 1 -0.03 -0.12 0.37 0.01 -0.02 0.12 0.07 0.17 -0.18 15 1 -0.03 -0.12 -0.37 -0.01 0.02 0.12 0.07 0.17 0.18 16 1 -0.01 0.08 -0.29 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.4470 1085.3566 1105.5644 Red. masses -- 1.2303 1.0419 1.8314 Frc consts -- 0.6982 0.7231 1.3188 IR Inten -- 0.0003 0.0002 2.6457 Raman Activ -- 0.7750 3.8452 7.2710 Depolar (P) -- 0.7500 0.7500 0.0441 Depolar (U) -- 0.8571 0.8571 0.0844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 0.01 -0.04 -0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 -0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 -0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 0.01 -0.04 -0.10 -0.04 7 1 0.22 0.02 0.27 0.20 0.08 -0.25 -0.30 -0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 0.10 -0.05 -0.41 10 1 0.13 0.16 -0.27 0.12 0.23 0.24 0.02 0.07 0.09 11 1 -0.22 -0.02 0.27 -0.20 -0.08 -0.25 -0.30 -0.08 0.18 12 1 -0.13 -0.16 -0.27 -0.12 -0.23 0.24 0.02 0.07 -0.09 13 1 -0.12 0.18 -0.27 -0.06 0.20 0.25 -0.12 0.29 -0.18 14 1 -0.05 -0.20 0.27 -0.11 -0.23 -0.24 -0.04 -0.06 -0.09 15 1 0.05 0.20 0.27 0.11 0.23 -0.24 -0.04 -0.06 0.09 16 1 0.12 -0.18 -0.27 0.06 -0.20 0.25 -0.12 0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.4411 1130.8839 1160.8733 Red. masses -- 1.0765 1.9156 1.2607 Frc consts -- 0.7948 1.4434 1.0010 IR Inten -- 0.2026 26.2498 0.1557 Raman Activ -- 0.0002 0.1144 19.2415 Depolar (P) -- 0.4135 0.7500 0.3228 Depolar (U) -- 0.5851 0.8571 0.4881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.02 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.02 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 8 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.13 9 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.13 10 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 11 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 12 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 13 1 0.06 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 14 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 15 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 16 1 0.06 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5763 1188.2456 1198.5696 Red. masses -- 1.2206 1.2167 1.2363 Frc consts -- 0.9720 1.0122 1.0464 IR Inten -- 31.6163 0.0000 0.0021 Raman Activ -- 2.9858 5.3102 6.9328 Depolar (P) -- 0.7500 0.1451 0.7500 Depolar (U) -- 0.8571 0.2534 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 2 6 -0.03 0.02 -0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 3 6 0.02 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 -0.02 0.03 0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 0.03 -0.02 -0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 -0.03 0.00 0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 0.01 0.07 -0.35 0.04 0.04 -0.03 0.01 -0.06 0.33 8 1 0.05 -0.02 0.46 0.02 -0.01 0.44 0.01 0.01 0.00 9 1 -0.05 0.02 0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 10 1 -0.04 -0.01 0.09 0.03 0.01 -0.38 0.01 0.02 0.36 11 1 -0.01 -0.07 -0.35 0.04 0.04 0.03 -0.01 0.06 0.33 12 1 0.04 0.01 0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 13 1 -0.05 -0.05 -0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 14 1 0.02 -0.03 0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.37 15 1 -0.02 0.03 0.09 0.01 -0.03 -0.38 0.01 0.02 -0.37 16 1 0.05 0.05 -0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.8607 1396.5108 1403.0135 Red. masses -- 1.2704 1.4489 2.0927 Frc consts -- 1.1120 1.6649 2.4271 IR Inten -- 20.3996 3.5654 2.0926 Raman Activ -- 3.2492 7.0450 2.6343 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 0.09 -0.02 -0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 0.04 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 0.07 -0.06 -0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 -0.07 0.06 -0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 -0.09 0.02 -0.03 7 1 -0.11 0.00 -0.14 -0.09 -0.05 0.11 -0.06 -0.05 0.15 8 1 -0.02 0.01 -0.14 0.22 0.45 0.00 -0.16 0.07 0.04 9 1 0.02 -0.01 -0.14 0.22 0.45 0.00 0.16 -0.07 0.04 10 1 -0.02 -0.06 -0.45 -0.13 -0.16 -0.23 -0.24 -0.34 -0.06 11 1 0.11 0.00 -0.14 -0.09 -0.05 -0.11 0.06 0.05 0.15 12 1 0.02 0.06 -0.45 -0.13 -0.16 0.23 0.24 0.34 -0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 0.08 0.15 14 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 -0.12 -0.40 -0.06 15 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 0.12 0.40 -0.06 16 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 -0.08 0.15 25 26 27 A' A" A' Frequencies -- 1417.6426 1423.5029 1582.9079 Red. masses -- 1.8746 1.3476 1.3355 Frc consts -- 2.2197 1.6089 1.9716 IR Inten -- 0.1045 0.0000 10.3886 Raman Activ -- 9.9150 8.7782 0.0160 Depolar (P) -- 0.0498 0.7500 0.7449 Depolar (U) -- 0.0949 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 2 6 -0.14 0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 -0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 0.07 -0.05 0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 -0.14 0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 -0.09 -0.05 0.11 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 8 1 -0.15 0.08 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.08 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 11 1 -0.09 -0.05 -0.11 0.08 0.02 -0.01 -0.30 -0.06 -0.08 12 1 0.22 0.32 -0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 13 1 -0.02 0.10 0.10 0.04 -0.07 0.01 0.13 -0.27 -0.08 14 1 -0.12 -0.38 -0.20 -0.04 -0.20 -0.03 -0.09 -0.12 0.01 15 1 -0.12 -0.38 0.20 0.04 0.20 -0.03 -0.09 -0.12 -0.01 16 1 -0.02 0.10 -0.10 -0.04 0.07 0.01 0.13 -0.27 0.08 28 29 30 A" A" A' Frequencies -- 1599.7141 1671.3963 1686.9623 Red. masses -- 1.1987 1.2686 1.4320 Frc consts -- 1.8074 2.0880 2.4011 IR Inten -- 0.0000 0.5828 2.0516 Raman Activ -- 9.3141 3.5496 20.3990 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 -0.03 0.00 0.00 0.06 0.04 -0.01 -0.08 -0.07 -0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 0.02 0.05 0.07 -0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.03 0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.03 -0.02 5 6 0.04 0.08 0.00 0.02 -0.01 0.02 0.05 0.07 0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.08 -0.07 0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.43 -0.05 0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.07 -0.19 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.07 -0.19 0.00 10 1 -0.08 -0.25 0.05 0.08 0.32 -0.04 0.13 0.44 -0.11 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.43 -0.05 -0.05 12 1 0.08 0.25 0.05 -0.08 -0.32 -0.04 0.13 0.44 0.11 13 1 -0.19 0.31 0.03 -0.23 0.29 0.03 -0.06 0.01 -0.06 14 1 0.15 0.22 -0.05 0.20 0.26 -0.04 0.06 0.10 -0.05 15 1 -0.15 -0.22 -0.05 -0.20 -0.26 -0.04 0.06 0.10 0.05 16 1 0.19 -0.31 0.03 0.23 -0.29 0.03 -0.06 0.01 0.06 31 32 33 A' A" A" Frequencies -- 1687.2112 1747.2561 3302.1787 Red. masses -- 1.2941 2.8490 1.0700 Frc consts -- 2.1705 5.1245 6.8742 IR Inten -- 6.4856 0.0000 0.1992 Raman Activ -- 13.5893 21.9159 20.1001 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 -0.03 -0.01 0.01 -0.09 -0.10 0.02 0.01 0.02 0.00 2 6 0.00 -0.05 -0.02 0.10 0.20 0.00 0.04 -0.02 -0.01 3 6 0.00 0.10 0.00 -0.02 -0.13 -0.02 0.00 -0.02 0.00 4 6 0.00 0.10 0.00 0.02 0.13 -0.02 0.00 0.02 0.00 5 6 0.00 -0.05 0.02 -0.10 -0.20 0.00 -0.04 0.02 -0.01 6 6 -0.03 -0.01 -0.01 0.09 0.10 0.02 -0.01 -0.02 0.00 7 1 0.20 0.02 -0.04 0.18 -0.09 0.01 0.02 -0.26 -0.05 8 1 0.08 0.08 0.00 -0.17 -0.34 0.00 -0.47 0.23 0.09 9 1 0.08 0.08 0.00 0.17 0.34 0.00 0.47 -0.23 0.09 10 1 0.03 0.13 -0.02 -0.07 -0.30 0.01 0.18 -0.08 0.00 11 1 0.20 0.02 0.04 -0.18 0.09 0.01 -0.02 0.26 -0.05 12 1 0.03 0.13 0.02 0.07 0.30 0.01 -0.18 0.08 0.00 13 1 0.30 -0.34 0.02 -0.18 0.09 -0.01 0.22 0.14 -0.05 14 1 -0.26 -0.36 0.10 0.20 0.24 -0.02 -0.17 0.10 0.00 15 1 -0.26 -0.36 -0.10 -0.20 -0.24 -0.02 0.17 -0.10 0.00 16 1 0.30 -0.34 -0.02 0.18 -0.09 -0.01 -0.22 -0.14 -0.05 34 35 36 A" A' A" Frequencies -- 3302.7702 3307.6026 3309.0525 Red. masses -- 1.0589 1.0813 1.0764 Frc consts -- 6.8058 6.9700 6.9441 IR Inten -- 0.0000 27.4869 31.2572 Raman Activ -- 27.1229 76.9718 2.6116 Depolar (P) -- 0.7500 0.7092 0.7500 Depolar (U) -- 0.8571 0.8299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 0.05 -0.01 0.18 0.03 0.02 -0.19 -0.03 8 1 0.00 0.00 0.00 0.57 -0.28 -0.11 0.38 -0.19 -0.07 9 1 0.00 0.00 0.00 0.57 -0.28 0.11 -0.38 0.19 -0.07 10 1 -0.36 0.15 0.00 0.06 -0.03 0.00 0.32 -0.13 0.00 11 1 0.03 -0.30 0.05 -0.01 0.18 -0.03 -0.02 0.19 -0.03 12 1 0.36 -0.15 0.00 0.06 -0.03 0.00 -0.32 0.13 0.00 13 1 0.26 0.16 -0.05 -0.15 -0.10 0.03 0.16 0.10 -0.03 14 1 -0.34 0.19 0.00 0.06 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.06 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.26 -0.16 -0.05 -0.15 -0.10 -0.03 -0.16 -0.10 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4157 3324.5945 3379.5729 Red. masses -- 1.0557 1.0646 1.1151 Frc consts -- 6.8452 6.9331 7.5036 IR Inten -- 31.0142 1.0065 0.0002 Raman Activ -- 0.2881 362.9169 23.4416 Depolar (P) -- 0.7436 0.0787 0.7500 Depolar (U) -- 0.8530 0.1460 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.33 -0.06 -0.02 0.30 0.05 0.02 -0.38 -0.07 8 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 0.06 -0.02 0.30 -0.05 -0.02 0.38 -0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 -0.32 -0.22 0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.16 0.00 16 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 0.32 0.22 0.07 40 41 42 A" A' A' Frequencies -- 3383.6962 3396.6633 3403.5093 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5723 7.6022 IR Inten -- 1.5801 12.4683 40.2466 Raman Activ -- 36.1560 92.0339 97.5023 Depolar (P) -- 0.7500 0.7500 0.6047 Depolar (U) -- 0.8571 0.8571 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 8 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.12 0.06 0.02 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.12 0.06 -0.02 10 1 -0.28 0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 11 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 12 1 0.28 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 13 1 0.31 0.21 -0.07 -0.29 -0.21 0.07 -0.28 -0.20 0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.21 -0.07 -0.29 -0.21 -0.07 -0.28 -0.20 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.02154 479.91161 758.10573 X 0.00000 0.44052 0.89774 Y 0.00000 0.89774 -0.44052 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18048 0.11425 Rotational constants (GHZ): 4.53428 3.76057 2.38059 1 imaginary frequencies ignored. Zero-point vibrational energy 398752.0 (Joules/Mol) 95.30401 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 550.22 568.93 635.91 660.85 (Kelvin) 661.31 711.13 1235.38 1245.69 1254.76 1275.07 1412.08 1561.58 1590.66 1610.62 1627.09 1670.24 1672.69 1709.62 1724.47 1753.67 2009.27 2018.62 2039.67 2048.10 2277.45 2301.63 2404.76 2427.16 2427.52 2513.91 4751.09 4751.94 4758.90 4760.98 4773.02 4783.34 4862.45 4868.38 4887.03 4896.88 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.557 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.596 8.937 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256540D-56 -56.590845 -130.305236 Total V=0 0.185096D+14 13.267398 30.549312 Vib (Bot) 0.644336D-69 -69.190887 -159.317906 Vib (Bot) 1 0.130324D+01 0.115026 0.264857 Vib (Bot) 2 0.471992D+00 -0.326065 -0.750792 Vib (Bot) 3 0.452246D+00 -0.344625 -0.793528 Vib (Bot) 4 0.390516D+00 -0.408362 -0.940287 Vib (Bot) 5 0.370517D+00 -0.431192 -0.992857 Vib (Bot) 6 0.370160D+00 -0.431610 -0.993819 Vib (Bot) 7 0.334215D+00 -0.475973 -1.095969 Vib (V=0) 0.464895D+01 0.667355 1.536642 Vib (V=0) 1 0.189587D+01 0.277808 0.639677 Vib (V=0) 2 0.118759D+01 0.074666 0.171924 Vib (V=0) 3 0.117419D+01 0.069737 0.160575 Vib (V=0) 4 0.113443D+01 0.054778 0.126131 Vib (V=0) 5 0.112232D+01 0.050117 0.115398 Vib (V=0) 6 0.112211D+01 0.050035 0.115209 Vib (V=0) 7 0.110141D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136221D+06 5.134245 11.822037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035174 0.000082028 0.000012269 2 6 -0.000006622 0.000055183 -0.000013573 3 6 -0.000103095 -0.000173648 -0.000137367 4 6 0.000191979 -0.000079319 0.000128469 5 6 -0.000005358 0.000055587 -0.000012434 6 6 -0.000040537 0.000057825 -0.000055941 7 1 -0.000018875 0.000023553 -0.000011946 8 1 -0.000030294 0.000000007 0.000018541 9 1 -0.000016094 0.000004546 0.000031333 10 1 0.000031712 0.000005200 0.000008115 11 1 0.000004228 0.000030939 0.000008868 12 1 -0.000010805 -0.000008392 -0.000030190 13 1 0.000003388 -0.000022123 0.000060785 14 1 0.000028662 0.000010635 0.000009168 15 1 -0.000013475 -0.000002835 -0.000028794 16 1 -0.000049989 -0.000039187 0.000012696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191979 RMS 0.000057616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132120 RMS 0.000034511 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 --- -0.07812 0.00294 0.00916 0.01562 0.01655 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04926 0.04999 0.05491 0.05887 0.06445 Eigenvalues --- 0.06458 0.06623 0.06646 0.06918 0.07542 Eigenvalues --- 0.08522 0.08748 0.10171 0.13076 0.13199 Eigenvalues --- 0.14245 0.16309 0.22101 0.38545 0.38619 Eigenvalues --- 0.38972 0.39086 0.39273 0.39606 0.39763 Eigenvalues --- 0.39798 0.39877 0.40183 0.40260 0.47987 Eigenvalues --- 0.48480 0.57735 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55518 -0.55506 -0.15020 -0.15020 0.15002 R10 D41 D6 D21 D34 1 0.15002 -0.11756 0.11756 0.11735 -0.11735 Angle between quadratic step and forces= 73.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036301 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 -0.00007 0.00000 -0.00042 -0.00042 2.61055 R2 4.04127 0.00003 0.00000 0.00271 0.00271 4.04398 R3 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R4 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R5 2.61059 -0.00013 0.00000 -0.00004 -0.00004 2.61055 R6 2.03397 0.00004 0.00000 0.00007 0.00007 2.03404 R7 4.04323 0.00012 0.00000 0.00075 0.00075 4.04398 R8 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R9 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R10 2.61059 -0.00013 0.00000 -0.00004 -0.00004 2.61055 R11 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R12 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 R13 2.61097 -0.00007 0.00000 -0.00042 -0.00042 2.61055 R14 2.03397 0.00004 0.00000 0.00007 0.00007 2.03404 R15 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 R16 2.02949 -0.00002 0.00000 -0.00005 -0.00005 2.02944 A1 1.80481 0.00003 0.00000 -0.00040 -0.00040 1.80442 A2 2.08808 -0.00002 0.00000 0.00002 0.00002 2.08810 A3 2.07418 0.00000 0.00000 0.00020 0.00020 2.07439 A4 1.76419 0.00000 0.00000 -0.00014 -0.00014 1.76406 A5 1.59538 0.00001 0.00000 -0.00026 -0.00026 1.59512 A6 2.00146 0.00001 0.00000 0.00019 0.00019 2.00165 A7 2.12392 -0.00009 0.00000 -0.00013 -0.00013 2.12379 A8 2.04972 0.00004 0.00000 0.00018 0.00018 2.04989 A9 2.04978 0.00004 0.00000 0.00011 0.00011 2.04989 A10 1.80446 0.00001 0.00000 -0.00005 -0.00005 1.80442 A11 2.08837 -0.00003 0.00000 -0.00028 -0.00028 2.08810 A12 2.07407 0.00002 0.00000 0.00031 0.00031 2.07439 A13 1.76464 -0.00002 0.00000 -0.00058 -0.00058 1.76406 A14 1.59512 -0.00002 0.00000 0.00001 0.00001 1.59512 A15 2.00134 0.00002 0.00000 0.00031 0.00031 2.00165 A16 1.80446 0.00001 0.00000 -0.00005 -0.00005 1.80442 A17 1.59512 -0.00002 0.00000 0.00001 0.00001 1.59512 A18 1.76464 -0.00002 0.00000 -0.00058 -0.00058 1.76406 A19 2.07407 0.00002 0.00000 0.00031 0.00031 2.07439 A20 2.08837 -0.00003 0.00000 -0.00028 -0.00028 2.08810 A21 2.00134 0.00002 0.00000 0.00031 0.00031 2.00165 A22 2.12392 -0.00009 0.00000 -0.00013 -0.00013 2.12379 A23 2.04978 0.00004 0.00000 0.00011 0.00011 2.04989 A24 2.04972 0.00004 0.00000 0.00018 0.00018 2.04989 A25 1.80481 0.00003 0.00000 -0.00040 -0.00040 1.80442 A26 1.59538 0.00001 0.00000 -0.00026 -0.00026 1.59512 A27 1.76419 0.00000 0.00000 -0.00014 -0.00014 1.76406 A28 2.07418 0.00000 0.00000 0.00020 0.00020 2.07439 A29 2.08808 -0.00002 0.00000 0.00002 0.00002 2.08810 A30 2.00146 0.00001 0.00000 0.00019 0.00019 2.00165 D1 1.12970 0.00001 0.00000 0.00045 0.00045 1.13015 D2 -1.63797 0.00001 0.00000 -0.00004 -0.00004 -1.63801 D3 3.07193 0.00001 0.00000 0.00001 0.00001 3.07194 D4 0.30426 0.00002 0.00000 -0.00047 -0.00047 0.30379 D5 -0.60192 -0.00002 0.00000 0.00093 0.00093 -0.60100 D6 2.91359 -0.00002 0.00000 0.00044 0.00044 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09662 0.00000 0.00000 -0.00007 -0.00007 -2.09669 D9 2.17089 -0.00001 0.00000 -0.00019 -0.00019 2.17070 D10 -2.17089 0.00001 0.00000 0.00019 0.00019 -2.17070 D11 2.01567 0.00001 0.00000 0.00012 0.00012 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09662 0.00000 0.00000 0.00007 0.00007 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01567 -0.00001 0.00000 -0.00012 -0.00012 -2.01580 D16 -1.12952 0.00000 0.00000 -0.00063 -0.00063 -1.13015 D17 -3.07221 0.00003 0.00000 0.00026 0.00026 -3.07194 D18 0.60154 -0.00001 0.00000 -0.00054 -0.00054 0.60100 D19 1.63813 -0.00001 0.00000 -0.00013 -0.00013 1.63801 D20 -0.30455 0.00002 0.00000 0.00076 0.00076 -0.30379 D21 -2.91399 -0.00001 0.00000 -0.00005 -0.00005 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09637 0.00002 0.00000 0.00032 0.00032 2.09669 D24 -2.17127 0.00003 0.00000 0.00057 0.00057 -2.17070 D25 2.17127 -0.00003 0.00000 -0.00057 -0.00057 2.17070 D26 -2.01555 -0.00001 0.00000 -0.00025 -0.00025 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09637 -0.00002 0.00000 -0.00032 -0.00032 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01555 0.00001 0.00000 0.00025 0.00025 2.01580 D31 1.12952 0.00000 0.00000 0.00063 0.00063 1.13015 D32 -1.63813 0.00001 0.00000 0.00013 0.00013 -1.63801 D33 -0.60154 0.00001 0.00000 0.00054 0.00054 -0.60100 D34 2.91399 0.00001 0.00000 0.00005 0.00005 2.91404 D35 3.07221 -0.00003 0.00000 -0.00026 -0.00026 3.07194 D36 0.30455 -0.00002 0.00000 -0.00076 -0.00076 0.30379 D37 -1.12970 -0.00001 0.00000 -0.00045 -0.00045 -1.13015 D38 0.60192 0.00002 0.00000 -0.00093 -0.00093 0.60100 D39 -3.07193 -0.00001 0.00000 -0.00001 -0.00001 -3.07194 D40 1.63797 -0.00001 0.00000 0.00004 0.00004 1.63801 D41 -2.91359 0.00002 0.00000 -0.00044 -0.00044 -2.91404 D42 -0.30426 -0.00002 0.00000 0.00047 0.00047 -0.30379 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.913216D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1385 -DE/DX = 0.0 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0763 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.074 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3817 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0763 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4083 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.638 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.842 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0809 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4088 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6918 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 117.4402 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.444 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.655 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8357 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.1066 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3936 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6683 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3936 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.1066 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8357 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.655 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6683 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6918 -DE/DX = -0.0001 ! ! A23 A(4,5,9) 117.444 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4083 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4088 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0809 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.842 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.638 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7269 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8487 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0086 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4329 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4878 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9366 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1275 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3829 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3829 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4897 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1275 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4897 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7168 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0245 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4658 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8581 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4496 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9593 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1132 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4045 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4045 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4823 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1132 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4823 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7168 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8581 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4658 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9593 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0245 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4496 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7269 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4878 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0086 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8487 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9366 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-7.131407234,-2.2510370191,0.2593354981|C,-7.8 770472034,-1.0903416133,0.1831440566|C,-7.3486150759,0.0795360099,-0.3 273335758|C,-5.802019033,0.5739464144,1.0660158177|C,-5.8680105696,-0. 4480998208,1.9931124631|C,-5.5855600138,-1.7568659956,1.6520102672|H,- 7.5535411857,-3.1241321639,0.7207460219|H,-8.7326214401,-1.0070255301, 0.8308649888|H,-6.4671373885,-0.2828035255,2.8718703592|H,-4.825757398 6,-1.9484417474,0.917173907|H,-5.7092874299,-2.5345675846,2.3822592942 |H,-6.4097857813,-2.4548183911,-0.5098987901|H,-7.9356984325,0.9787038 323,-0.3124204913|H,-6.6401695847,0.0199388897,-1.1326683376|H,-5.0558 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:37:27 2015.