Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4896. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.64103 -0.84676 0.30065 C 2.52132 -1.49098 -0.03026 C 1.20216 -0.83779 -0.33979 C 0.08156 -1.26208 0.64041 C -1.2376 -0.60889 0.33088 C -2.35732 -1.2531 0. H 4.56425 -1.37648 0.52042 H 2.53219 -2.58186 -0.07524 H -1.24846 0.482 0.37583 H -2.39502 -2.33932 -0.05963 H -3.28054 -0.72338 -0.21977 H 3.67873 0.23945 0.3603 H 0.88546 -1.10316 -1.35893 H 1.31537 0.25414 -0.31972 H -0.03165 -2.35401 0.62034 H 0.39826 -0.9967 1.65955 --------------------------- Boat TS - QST2 Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.83521 -0.49454 0.64041 C 0.51605 0.15865 0.33088 C -0.60367 -0.48556 0. C 5.39468 -0.07923 0.30065 C 4.27496 -0.72344 -0.03026 C 2.95581 -0.07025 -0.33979 H 2.15191 -0.22917 1.65955 H 0.50518 1.24954 0.37583 H 4.28584 -1.81433 -0.07524 H 3.06902 1.02168 -0.31972 H 2.6391 -0.33562 -1.35893 H 1.72199 -1.58647 0.62034 H -1.52689 0.04415 -0.21977 H -0.64138 -1.57178 -0.05963 H 5.43237 1.00699 0.3603 H 6.3179 -0.60894 0.52042 Iteration 1 RMS(Cart)= 0.14626662 RMS(Int)= 1.18637077 Iteration 2 RMS(Cart)= 0.13232213 RMS(Int)= 1.14528206 Iteration 3 RMS(Cart)= 0.11119481 RMS(Int)= 1.11336186 Iteration 4 RMS(Cart)= 0.09162206 RMS(Int)= 1.09034381 Iteration 5 RMS(Cart)= 0.07283606 RMS(Int)= 1.07296013 Iteration 6 RMS(Cart)= 0.06400059 RMS(Int)= 1.05993594 Iteration 7 RMS(Cart)= 0.05901532 RMS(Int)= 1.04995761 Iteration 8 RMS(Cart)= 0.05462095 RMS(Int)= 1.04220581 Iteration 9 RMS(Cart)= 0.05166424 RMS(Int)= 1.03599041 Iteration 10 RMS(Cart)= 0.05217586 RMS(Int)= 1.02323860 Iteration 11 RMS(Cart)= 0.04650289 RMS(Int)= 1.01561765 Iteration 12 RMS(Cart)= 0.04963248 RMS(Int)= 1.00374938 Iteration 13 RMS(Cart)= 0.04476448 RMS(Int)= 0.98712970 Iteration 14 RMS(Cart)= 0.04630654 RMS(Int)= 0.96767239 Iteration 15 RMS(Cart)= 0.04310535 RMS(Int)= 0.95561189 Iteration 16 RMS(Cart)= 0.04037942 RMS(Int)= 0.94775685 Iteration 17 RMS(Cart)= 0.03092465 RMS(Int)= 0.94229852 Iteration 18 RMS(Cart)= 0.00979044 RMS(Int)= 0.93860517 Iteration 19 RMS(Cart)= 0.00601006 RMS(Int)= 0.93580508 Iteration 20 RMS(Cart)= 0.00437905 RMS(Int)= 0.93359765 Iteration 21 RMS(Cart)= 0.00342858 RMS(Int)= 0.93182462 Iteration 22 RMS(Cart)= 0.00275742 RMS(Int)= 0.93038830 Iteration 23 RMS(Cart)= 0.00224005 RMS(Int)= 0.92922015 Iteration 24 RMS(Cart)= 0.00182677 RMS(Int)= 0.92826830 Iteration 25 RMS(Cart)= 0.00149195 RMS(Int)= 0.92749195 Iteration 26 RMS(Cart)= 0.00121916 RMS(Int)= 0.92685838 Iteration 27 RMS(Cart)= 0.00099644 RMS(Int)= 0.92634118 Iteration 28 RMS(Cart)= 0.00081443 RMS(Int)= 0.92591887 Iteration 29 RMS(Cart)= 0.00066566 RMS(Int)= 0.92557398 Iteration 30 RMS(Cart)= 0.00054405 RMS(Int)= 0.92529230 Iteration 31 RMS(Cart)= 0.00044465 RMS(Int)= 0.92506222 Iteration 32 RMS(Cart)= 0.00036339 RMS(Int)= 0.92487427 Iteration 33 RMS(Cart)= 0.00029698 RMS(Int)= 0.92472073 Iteration 34 RMS(Cart)= 0.00024270 RMS(Int)= 0.92459530 Iteration 35 RMS(Cart)= 0.00019833 RMS(Int)= 0.92449282 Iteration 36 RMS(Cart)= 0.00016208 RMS(Int)= 0.92440909 Iteration 37 RMS(Cart)= 0.00013245 RMS(Int)= 0.92434068 Iteration 38 RMS(Cart)= 0.00010823 RMS(Int)= 0.92428479 Iteration 39 RMS(Cart)= 0.00008844 RMS(Int)= 0.92423912 Iteration 40 RMS(Cart)= 0.00007227 RMS(Int)= 0.92420180 Iteration 41 RMS(Cart)= 0.00005906 RMS(Int)= 0.92417131 Iteration 42 RMS(Cart)= 0.00004826 RMS(Int)= 0.92414640 Iteration 43 RMS(Cart)= 0.00003944 RMS(Int)= 0.92412605 Iteration 44 RMS(Cart)= 0.00003223 RMS(Int)= 0.92410941 Iteration 45 RMS(Cart)= 0.00002633 RMS(Int)= 0.92409582 Iteration 46 RMS(Cart)= 0.00002152 RMS(Int)= 0.92408472 Iteration 47 RMS(Cart)= 0.00001758 RMS(Int)= 0.92407564 Iteration 48 RMS(Cart)= 0.00001437 RMS(Int)= 0.92406823 Iteration 49 RMS(Cart)= 0.00001174 RMS(Int)= 0.92406217 Iteration 50 RMS(Cart)= 0.00000959 RMS(Int)= 0.92405722 Iteration 51 RMS(Cart)= 0.00000784 RMS(Int)= 0.92405317 Iteration 52 RMS(Cart)= 0.00000641 RMS(Int)= 0.92404987 Iteration 53 RMS(Cart)= 0.00000523 RMS(Int)= 0.92404717 Iteration 54 RMS(Cart)= 0.00000428 RMS(Int)= 0.92404496 Iteration 55 RMS(Cart)= 0.00000350 RMS(Int)= 0.92404316 Iteration 56 RMS(Cart)= 0.00000286 RMS(Int)= 0.92404168 Iteration 57 RMS(Cart)= 0.00000233 RMS(Int)= 0.92404048 Iteration 58 RMS(Cart)= 0.00000191 RMS(Int)= 0.92403949 Iteration 59 RMS(Cart)= 0.00000156 RMS(Int)= 0.92403869 Iteration 60 RMS(Cart)= 0.00000127 RMS(Int)= 0.92403803 Iteration 61 RMS(Cart)= 0.00000104 RMS(Int)= 0.92403750 Iteration 62 RMS(Cart)= 0.00000085 RMS(Int)= 0.92403706 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.92403670 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.92403641 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.92403617 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.92403597 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.92403581 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.92403568 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.92403557 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.92403549 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.92403542 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7301 0.1613 0.2101 1.3030 2 11.3754 7.1136 -4.2250 -4.2619 1.0087 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7301 -0.1613 -0.1124 0.6970 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 7.1136 4.2250 4.1881 0.9913 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7285 -0.1613 -0.1140 0.7070 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7285 0.1613 0.2085 1.2930 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 0.4913 0.9574 0.7376 0.4661 0.6319 18 2.1270 1.9405 -0.1055 -0.1865 1.7685 19 2.1232 2.2281 -0.1040 0.1049 -1.0089 20 2.5386 2.1624 -0.3252 -0.3762 1.1569 21 1.6756 1.6183 0.1187 -0.0573 -0.4822 22 2.0329 2.1145 -0.0857 0.0815 -0.9512 23 2.1867 2.2780 0.0000 0.0914 24 2.0766 1.9499 -0.0284 -0.1267 4.4641 25 2.0198 1.9499 0.0284 -0.0699 -2.4640 26 1.9665 0.9574 -0.7376 -1.0091 1.3681 27 1.9161 1.9405 0.1055 0.0244 0.2315 28 1.9152 2.2281 0.1040 0.3129 3.0089 29 1.8883 2.1624 0.3252 0.2741 0.8431 30 1.9131 1.6183 -0.1187 -0.2947 2.4822 31 1.8615 2.1145 0.0857 0.2530 2.9512 32 1.9666 0.9653 -0.7376 -1.0012 1.3574 33 1.9131 1.6471 -0.1187 -0.2660 2.2403 34 1.8883 2.1846 0.3252 0.2963 0.9114 35 1.9152 2.3176 0.1040 0.4024 3.8691 36 1.9161 1.8755 0.1055 -0.0406 -0.3848 37 1.8615 2.0901 0.0857 0.2286 2.6667 38 2.1866 2.1443 0.0000 -0.0424 39 2.0198 2.0226 0.0284 0.0028 0.0985 40 2.0766 2.0226 -0.0284 -0.0540 1.9014 41 0.4913 0.9653 0.7376 0.4740 0.6426 42 1.6756 1.6471 0.1187 -0.0285 -0.2403 43 2.5386 2.1846 -0.3252 -0.3540 1.0886 44 2.1232 2.3176 -0.1040 0.1944 -1.8690 45 2.1270 1.8755 -0.1055 -0.2515 2.3849 46 2.0329 2.0901 -0.0857 0.0572 -0.6667 47 0.4574 1.0756 0.8062 0.6181 0.7668 48 -2.6698 -1.5396 0.8060 1.1302 1.4023 49 3.1340 3.1229 -2.6208 -0.0111 0.0042 50 0.0068 0.5077 0.5206 0.5009 0.9623 51 -0.0125 -0.0060 -0.0273 0.0066 -0.2405 52 -3.1398 -2.6212 3.1141 0.5186 0.1665 53 -3.1415 -3.0542 3.1416 0.0874 0.0278 54 0.3981 0.7704 0.3027 0.3723 1.2300 55 -2.4052 -1.5248 0.6926 0.8804 1.2711 56 2.4053 1.5988 -0.6927 -0.8065 1.1643 57 -0.3383 -0.8598 -0.3899 -0.5215 1.3374 58 3.1416 3.1282 0.0000 -0.0134 59 -0.3980 -0.6873 -0.3027 -0.2893 0.9556 60 -3.1416 3.1373 0.0000 6.2788 61 0.3383 0.8420 0.3899 0.5037 1.2919 62 -2.0697 -1.0756 0.8062 0.9942 1.2332 63 2.1077 -3.1229 -2.6208 -5.2305 1.9958 64 0.0671 0.0060 -0.0273 -0.0611 2.2401 65 1.0579 1.5396 0.8060 0.4817 0.5977 66 -1.0479 -0.5077 0.5206 0.5402 1.0377 67 -3.0884 2.6212 3.1141 5.7096 1.8335 68 3.1416 3.0542 -3.1416 -0.0874 0.0278 69 -1.0035 -0.7704 0.3027 0.2331 0.7700 70 1.0199 1.5248 0.6927 0.5049 0.7289 71 -1.0199 -1.5988 -0.6926 -0.5788 0.8357 72 1.1181 0.8598 -0.3899 -0.2583 0.6625 73 3.1416 -3.1282 0.0000 -6.2698 74 1.0035 0.6874 -0.3027 -0.3161 1.0444 75 -3.1416 -3.1372 0.0000 0.0044 76 -1.1181 -0.8420 0.3899 0.2761 0.7081 77 2.0698 1.0794 -0.8062 -0.9904 1.2286 78 -1.0579 -1.5915 -0.8060 -0.5337 0.6621 79 -0.0671 0.0490 0.0273 0.1161 4.2546 80 3.0884 -2.6219 -3.1141 -5.7104 1.8337 81 -2.1076 -3.0901 2.6208 -0.9825 -0.3749 82 1.0479 0.5222 -0.5206 -0.5257 1.0098 83 -0.4574 -1.0793 -0.8062 -0.6219 0.7714 84 0.0125 -0.0489 0.0273 -0.0615 -2.2532 85 -3.1340 3.0901 2.6208 6.2241 2.3749 86 2.6698 1.5916 -0.8060 -1.0782 1.3379 87 3.1398 2.6219 -3.1141 -0.5178 0.1663 88 -0.0068 -0.5222 -0.5206 -0.5155 0.9902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4447 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7643 6.0196 1.5481 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) 1.4447 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7643 1.5481 6.0196 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) 1.4439 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) 1.4439 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) 54.8562 28.1509 112.6751 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.1825 121.8691 109.7837 estimate D2E/DX2 ! ! A3 A(2,1,12) 127.663 121.6515 109.7347 estimate D2E/DX2 ! ! A4 A(6,1,7) 123.8972 145.4516 108.1906 estimate D2E/DX2 ! ! A5 A(6,1,12) 92.7237 96.0043 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 121.1505 116.4789 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 130.5226 125.2858 125.2858 estimate D2E/DX2 ! ! A8 A(1,2,8) 111.7215 118.9809 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.7216 115.7286 118.981 estimate D2E/DX2 ! ! A10 A(2,3,4) 54.855 112.675 28.1504 estimate D2E/DX2 ! ! A11 A(2,3,13) 111.1824 109.7837 121.869 estimate D2E/DX2 ! ! A12 A(2,3,14) 127.6631 109.7347 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 123.8976 108.1907 145.4516 estimate D2E/DX2 ! ! A14 A(4,3,14) 92.7241 109.6108 96.0047 estimate D2E/DX2 ! ! A15 A(13,3,14) 121.1505 106.656 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.308 112.6751 28.1509 estimate D2E/DX2 ! ! A17 A(3,4,15) 94.3694 109.611 96.0043 estimate D2E/DX2 ! ! A18 A(3,4,16) 125.1702 108.1906 145.4516 estimate D2E/DX2 ! ! A19 A(5,4,15) 132.788 109.7347 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,16) 107.4582 109.7837 121.8691 estimate D2E/DX2 ! ! A21 A(15,4,16) 119.7536 106.6559 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.8586 125.2858 125.2858 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.8888 115.7286 118.9809 estimate D2E/DX2 ! ! A24 A(6,5,9) 115.8889 118.981 115.7286 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.3069 28.1504 112.675 estimate D2E/DX2 ! ! A26 A(1,6,10) 94.3697 96.0047 109.6108 estimate D2E/DX2 ! ! A27 A(1,6,11) 125.1707 145.4516 108.1907 estimate D2E/DX2 ! ! A28 A(5,6,10) 132.7881 121.6516 109.7347 estimate D2E/DX2 ! ! A29 A(5,6,11) 107.4582 121.869 109.7837 estimate D2E/DX2 ! ! A30 A(10,6,11) 119.7535 116.4789 106.656 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6266 26.2096 118.5891 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -88.2118 -152.9676 -60.6117 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 178.927 179.5641 -120.7581 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.0885 0.3869 60.0411 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -0.3429 -0.7188 -3.8446 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.1814 -179.8959 176.9546 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -174.9905 -179.9975 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 44.1426 22.8089 57.4968 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -87.365 -137.8094 -58.4388 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 91.6049 137.8119 58.4387 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -49.2621 -19.3817 -64.0644 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 179.2303 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -39.3814 -22.8052 -57.4969 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 179.7516 -179.9988 -180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.244 19.3829 64.0644 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6253 -118.5876 -26.2081 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -178.9262 120.7596 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.3432 3.8459 0.7186 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 88.2132 60.6134 152.9688 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.0877 -60.0394 -0.3871 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.1817 -176.9531 179.8956 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 174.9929 179.9999 -179.9975 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -44.1407 -57.4969 -22.8052 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 87.3662 58.4387 137.8119 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -91.6037 -58.4388 -137.8094 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 49.2627 64.0644 19.3829 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.2304 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 39.3832 57.4968 22.8089 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.7504 -180.0 -179.9988 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.2435 -64.0644 -19.3817 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.8422 118.5891 26.2096 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.1884 -60.6117 -152.9676 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 2.8049 -3.8446 -0.7188 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2257 176.9546 -179.8959 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -177.0484 -120.7581 179.5641 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.921 60.0411 0.3869 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.8407 -26.2081 -118.5876 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.8045 0.7186 3.8459 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 177.0492 -179.564 120.7596 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 91.1899 152.9688 60.6134 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2261 179.8956 -176.9531 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.9202 -0.3871 -60.0394 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503496 -0.868143 0.479847 2 6 0 1.915198 -1.344068 -0.750856 3 6 0 1.018290 -0.691369 -1.676473 4 6 0 0.247794 -1.426205 1.934143 5 6 0 -0.613247 -0.682814 1.044908 6 6 0 -1.187562 -1.255408 -0.149687 7 1 0 3.127045 -1.637492 0.943037 8 1 0 1.762119 -2.425021 -0.734035 9 1 0 -0.464777 0.398827 1.031297 10 1 0 -1.088621 -2.234713 -0.625440 11 1 0 -1.832680 -0.496196 -0.599881 12 1 0 2.373997 0.111755 0.946962 13 1 0 0.752929 -1.354924 -2.503838 14 1 0 0.612018 0.321474 -1.611204 15 1 0 0.651187 -2.441736 1.900380 16 1 0 0.492552 -0.772889 2.775883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444724 0.000000 3 C 2.624271 1.444723 0.000000 4 C 2.741277 3.161676 3.764332 0.000000 5 C 3.172968 3.170971 3.172995 1.443870 0.000000 6 C 3.764332 3.161706 2.741350 2.536093 1.443869 7 H 1.093277 2.103317 3.493397 3.052379 3.861550 8 H 2.108796 1.091868 2.108796 3.226451 3.441262 9 H 3.274134 3.446452 3.274146 2.157228 1.091868 10 H 3.999059 3.135587 2.815254 2.998525 2.329041 11 H 4.484036 3.845552 3.053715 3.408015 2.056010 12 H 1.093237 2.283091 3.060287 2.803674 3.092662 13 H 3.493396 2.103315 1.093277 4.467205 3.861576 14 H 3.060290 2.283092 1.093237 3.969449 3.092701 15 H 2.815165 3.135546 3.999053 1.093237 2.329041 16 H 3.053645 3.845524 4.484029 1.093277 2.056011 6 7 8 9 10 6 C 0.000000 7 H 4.467199 0.000000 8 H 3.226465 2.301260 0.000000 9 H 2.157228 4.129839 4.006193 0.000000 10 H 1.093237 4.537469 2.859148 3.173246 0.000000 11 H 1.093277 5.318085 4.081782 2.309321 1.891221 12 H 3.969443 1.904458 3.104091 2.854499 4.468566 13 H 3.052448 4.194904 2.301255 4.129846 2.773755 14 H 2.803762 4.084979 3.104093 2.854520 3.224592 15 H 2.998524 2.773659 2.859124 3.173244 3.074013 16 H 3.408015 3.323765 4.081772 2.309325 4.025672 11 12 13 14 15 11 H 0.000000 12 H 4.523103 0.000000 13 H 3.323830 4.084976 0.000000 14 H 2.769099 3.113321 1.904458 0.000000 15 H 4.025671 3.224499 4.537472 4.468566 0.000000 16 H 4.108412 2.769003 5.318084 4.523101 1.891222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345868 1.312136 0.247392 2 6 0 -1.551073 -0.000001 -0.321303 3 6 0 -1.345901 -1.312135 0.247410 4 6 0 1.344806 1.268048 -0.275038 5 6 0 1.539685 -0.000001 0.387408 6 6 0 1.344840 -1.268045 -0.275057 7 1 0 -1.585960 2.097452 -0.474335 8 1 0 -1.399398 -0.000010 -1.402585 9 1 0 1.393617 -0.000011 1.469461 10 1 0 1.008363 -1.537003 -1.279852 11 1 0 1.610216 -2.054206 0.436829 12 1 0 -0.989112 1.556662 1.251434 13 1 0 -1.586000 -2.097452 -0.474313 14 1 0 -0.989156 -1.556659 1.251457 15 1 0 1.008317 1.537010 -1.279827 16 1 0 1.610175 2.054205 0.436854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0531963 2.8041629 1.8759502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4724084007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. 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) = -231.498132149 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0065 ********************************************************************** 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 -- -11.19251 -11.19223 -11.18721 -11.18703 -11.18596 Alpha occ. eigenvalues -- -11.17977 -1.04987 -1.02513 -0.91533 -0.88783 Alpha occ. eigenvalues -- -0.74989 -0.74131 -0.62450 -0.62178 -0.61281 Alpha occ. eigenvalues -- -0.59664 -0.52996 -0.51213 -0.50476 -0.49352 Alpha occ. eigenvalues -- -0.41966 -0.32820 -0.23073 Alpha virt. eigenvalues -- 0.05443 0.17395 0.22115 0.25873 0.28436 Alpha virt. eigenvalues -- 0.28636 0.32455 0.33593 0.34774 0.35256 Alpha virt. eigenvalues -- 0.38476 0.38679 0.43218 0.48903 0.49514 Alpha virt. eigenvalues -- 0.55101 0.57044 0.85876 0.87249 0.93960 Alpha virt. eigenvalues -- 0.94124 0.97883 0.99644 1.00687 1.01580 Alpha virt. eigenvalues -- 1.04923 1.05326 1.10037 1.10263 1.16112 Alpha virt. eigenvalues -- 1.19096 1.23997 1.27939 1.29031 1.31900 Alpha virt. eigenvalues -- 1.32864 1.32984 1.36142 1.36167 1.40522 Alpha virt. eigenvalues -- 1.41051 1.53428 1.53615 1.54682 1.56527 Alpha virt. eigenvalues -- 1.64327 1.78455 1.89327 1.98969 2.20374 Alpha virt. eigenvalues -- 2.22586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287164 0.434677 -0.058794 0.067632 -0.009423 -0.007066 2 C 0.434677 5.186744 0.434691 -0.009094 -0.019165 -0.009092 3 C -0.058794 0.434691 5.287154 -0.007066 -0.009421 0.067622 4 C 0.067632 -0.009094 -0.007066 5.295636 0.434678 -0.085818 5 C -0.009423 -0.019165 -0.009421 0.434678 5.186356 0.434692 6 C -0.007066 -0.009092 0.067622 -0.085818 0.434692 5.295626 7 H 0.387779 -0.060435 0.002205 -0.000379 0.000032 -0.000001 8 H -0.053413 0.399984 -0.053412 0.000459 0.000364 0.000459 9 H 0.000438 0.000284 0.000438 -0.044541 0.404164 -0.044541 10 H 0.000028 0.000331 -0.000206 -0.000283 -0.024436 0.381336 11 H -0.000006 0.000053 -0.000174 0.003530 -0.067246 0.381376 12 H 0.380827 -0.032741 0.000169 -0.000101 0.000410 0.000021 13 H 0.002205 -0.060435 0.387779 -0.000001 0.000032 -0.000378 14 H 0.000169 -0.032741 0.380826 0.000021 0.000410 -0.000100 15 H -0.000206 0.000331 0.000028 0.381336 -0.024436 -0.000283 16 H -0.000174 0.000053 -0.000006 0.381376 -0.067247 0.003530 7 8 9 10 11 12 1 C 0.387779 -0.053413 0.000438 0.000028 -0.000006 0.380827 2 C -0.060435 0.399984 0.000284 0.000331 0.000053 -0.032741 3 C 0.002205 -0.053412 0.000438 -0.000206 -0.000174 0.000169 4 C -0.000379 0.000459 -0.044541 -0.000283 0.003530 -0.000101 5 C 0.000032 0.000364 0.404164 -0.024436 -0.067246 0.000410 6 C -0.000001 0.000459 -0.044541 0.381336 0.381376 0.000021 7 H 0.481645 -0.002418 -0.000003 -0.000001 0.000000 -0.019118 8 H -0.002418 0.497514 0.000014 0.000298 -0.000003 0.002006 9 H -0.000003 0.000014 0.460487 0.001355 -0.002400 0.000297 10 H -0.000001 0.000298 0.001355 0.429496 -0.020628 0.000002 11 H 0.000000 -0.000003 -0.002400 -0.020628 0.499527 0.000000 12 H -0.019118 0.002006 0.000297 0.000002 0.000000 0.446594 13 H -0.000068 -0.002418 -0.000003 0.000163 -0.000018 -0.000016 14 H -0.000016 0.002006 0.000297 0.000024 0.000175 0.000638 15 H 0.000163 0.000298 0.001355 0.000594 -0.000005 0.000024 16 H -0.000018 -0.000003 -0.002400 -0.000005 -0.000113 0.000175 13 14 15 16 1 C 0.002205 0.000169 -0.000206 -0.000174 2 C -0.060435 -0.032741 0.000331 0.000053 3 C 0.387779 0.380826 0.000028 -0.000006 4 C -0.000001 0.000021 0.381336 0.381376 5 C 0.000032 0.000410 -0.024436 -0.067247 6 C -0.000378 -0.000100 -0.000283 0.003530 7 H -0.000068 -0.000016 0.000163 -0.000018 8 H -0.002418 0.002006 0.000298 -0.000003 9 H -0.000003 0.000297 0.001355 -0.002400 10 H 0.000163 0.000024 0.000594 -0.000005 11 H -0.000018 0.000175 -0.000005 -0.000113 12 H -0.000016 0.000638 0.000024 0.000175 13 H 0.481646 -0.019118 -0.000001 0.000000 14 H -0.019118 0.446595 0.000002 0.000000 15 H -0.000001 0.000002 0.429494 -0.020628 16 H 0.000000 0.000000 -0.020628 0.499527 Mulliken charges: 1 1 C -0.431837 2 C -0.233443 3 C -0.431834 4 C -0.417384 5 C -0.239765 6 C -0.417381 7 H 0.210633 8 H 0.208265 9 H 0.224759 10 H 0.231932 11 H 0.205932 12 H 0.220813 13 H 0.210633 14 H 0.220811 15 H 0.231934 16 H 0.205933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000391 2 C -0.025178 3 C -0.000390 4 C 0.020482 5 C -0.015006 6 C 0.020483 Electronic spatial extent (au): = 701.1278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3502 Y= 0.0000 Z= -0.0855 Tot= 0.3605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5163 YY= -36.2817 ZZ= -35.4998 XY= 0.0000 XZ= 1.9670 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7504 YY= 3.4842 ZZ= 4.2661 XY= 0.0000 XZ= 1.9670 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5319 YYY= -0.0001 ZZZ= 0.0602 XYY= 0.2203 XXY= -0.0002 XXZ= -0.2091 XZZ= 0.8674 YZZ= -0.0001 YYZ= -1.0913 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.1028 YYYY= -360.5142 ZZZZ= -91.0159 XXXY= -0.0001 XXXZ= 11.3487 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5934 ZZZY= 0.0000 XXYY= -145.8176 XXZZ= -104.4731 YYZZ= -69.0519 XXYZ= 0.0000 YYXZ= 6.6924 ZZXY= 0.0000 N-N= 2.114724084007D+02 E-N=-9.600122018579D+02 KE= 2.300086174196D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044870398 -0.033094881 -0.025283374 2 6 -0.036945590 0.045412435 0.029163167 3 6 0.004873550 -0.039017843 0.046927515 4 6 0.002451695 0.064092610 -0.026258435 5 6 0.036877837 -0.090037529 -0.032788195 6 6 0.030188301 0.060794816 0.014019489 7 1 -0.006258776 0.018431023 0.005396243 8 1 0.025786054 0.005972560 -0.017271256 9 1 -0.023340310 -0.010725614 0.015197638 10 1 -0.007839596 0.009810876 0.025114258 11 1 0.004090876 -0.019790126 -0.012266485 12 1 0.013397030 -0.010256284 -0.018794098 13 1 -0.005863392 0.018383803 0.005971142 14 1 0.021511543 -0.011222686 -0.007010478 15 1 -0.025428746 0.011903314 -0.000419045 16 1 0.011369923 -0.020656472 -0.001698087 ------------------------------------------------------------------- Cartesian Forces: Max 0.090037529 RMS 0.028357481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036584341 RMS 0.012797051 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 --- 0.00421 0.00946 0.00992 0.01622 0.01633 Eigenvalues --- 0.01701 0.02115 0.02165 0.02309 0.02309 Eigenvalues --- 0.02875 0.02935 0.03104 0.03531 0.06120 Eigenvalues --- 0.06802 0.10334 0.10515 0.10757 0.11420 Eigenvalues --- 0.11963 0.12658 0.13618 0.13772 0.14516 Eigenvalues --- 0.14683 0.17629 0.21760 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.35928 0.37329 Eigenvalues --- 0.38993 0.390051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D9 D24 D25 1 0.22782 0.22782 0.22522 0.22522 0.22140 D10 D15 D30 D22 D7 1 0.22140 0.22088 0.22088 0.21880 0.21880 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03641 -0.03641 0.00000 0.01701 2 R2 -0.65921 0.65921 0.00322 0.00946 3 R3 0.00178 -0.00178 -0.01448 0.00992 4 R4 0.00131 -0.00131 0.01298 0.01622 5 R5 -0.03642 0.03642 0.00801 0.01633 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65921 -0.65921 0.00674 0.02115 8 R8 -0.00178 0.00178 0.00000 0.02165 9 R9 -0.00131 0.00131 -0.00002 0.02309 10 R10 -0.03996 0.03996 0.00049 0.02309 11 R11 -0.00131 0.00131 0.00173 0.02875 12 R12 -0.00178 0.00178 -0.00443 0.02935 13 R13 0.03996 -0.03996 0.00000 0.03104 14 R14 0.00000 0.00000 0.00000 0.03531 15 R15 0.00131 -0.00131 0.02430 0.06120 16 R16 0.00178 -0.00178 0.00000 0.06802 17 A1 0.07877 -0.07877 0.01283 0.10334 18 A2 0.01220 -0.01220 0.00001 0.10515 19 A3 0.00484 -0.00484 0.01187 0.10757 20 A4 -0.01330 0.01330 0.01219 0.11420 21 A5 -0.00886 0.00886 0.00000 0.11963 22 A6 -0.01639 0.01639 0.00000 0.12658 23 A7 0.00000 0.00000 -0.00426 0.13618 24 A8 0.01373 -0.01373 -0.00720 0.13772 25 A9 -0.01373 0.01373 0.00000 0.14516 26 A10 -0.07877 0.07877 0.00000 0.14683 27 A11 -0.01220 0.01220 0.00000 0.17629 28 A12 -0.00484 0.00484 0.00897 0.21760 29 A13 0.01330 -0.01330 -0.00002 0.34436 30 A14 0.00886 -0.00886 -0.00897 0.34437 31 A15 0.01639 -0.01639 -0.00157 0.34437 32 A16 -0.07994 0.07994 -0.00897 0.34437 33 A17 0.01208 -0.01208 0.00000 0.34441 34 A18 0.01338 -0.01338 -0.01387 0.34441 35 A19 -0.00844 0.00844 0.00081 0.34441 36 A20 -0.00572 0.00572 -0.01387 0.34441 37 A21 0.01429 -0.01429 -0.00148 0.34598 38 A22 0.00000 0.00000 -0.00841 0.34598 39 A23 -0.01310 0.01310 -0.03556 0.35928 40 A24 0.01310 -0.01310 0.00000 0.37329 41 A25 0.07994 -0.07994 0.00000 0.38993 42 A26 -0.01209 0.01209 0.00040 0.39005 43 A27 -0.01338 0.01338 0.000001000.00000 44 A28 0.00844 -0.00844 0.000001000.00000 45 A29 0.00572 -0.00572 0.000001000.00000 46 A30 -0.01429 0.01429 0.000001000.00000 47 D1 0.06611 -0.06611 0.000001000.00000 48 D2 0.06929 -0.06929 0.000001000.00000 49 D3 0.04832 -0.04832 0.000001000.00000 50 D4 0.05150 -0.05150 0.000001000.00000 51 D5 -0.01095 0.01095 0.000001000.00000 52 D6 -0.00777 0.00777 0.000001000.00000 53 D7 0.00080 -0.00080 0.000001000.00000 54 D8 0.03504 -0.03504 0.000001000.00000 55 D9 0.07726 -0.07726 0.000001000.00000 56 D10 -0.07457 0.07457 0.000001000.00000 57 D11 -0.04033 0.04033 0.000001000.00000 58 D12 0.00189 -0.00189 0.000001000.00000 59 D13 -0.03530 0.03530 0.000001000.00000 60 D14 -0.00106 0.00106 0.000001000.00000 61 D15 0.04116 -0.04116 0.000001000.00000 62 D16 0.06611 -0.06611 0.000001000.00000 63 D17 0.04832 -0.04832 0.000001000.00000 64 D18 -0.01095 0.01095 0.000001000.00000 65 D19 0.06929 -0.06929 0.000001000.00000 66 D20 0.05149 -0.05149 0.000001000.00000 67 D21 -0.00777 0.00777 0.000001000.00000 68 D22 0.00081 -0.00081 0.000001000.00000 69 D23 0.03504 -0.03504 0.000001000.00000 70 D24 0.07726 -0.07726 0.000001000.00000 71 D25 -0.07456 0.07456 0.000001000.00000 72 D26 -0.04033 0.04033 0.000001000.00000 73 D27 0.00189 -0.00189 0.000001000.00000 74 D28 -0.03529 0.03529 0.000001000.00000 75 D29 -0.00105 0.00105 0.000001000.00000 76 D30 0.04117 -0.04117 0.000001000.00000 77 D31 -0.07309 0.07309 0.000001000.00000 78 D32 -0.07633 0.07633 0.000001000.00000 79 D33 0.01160 -0.01160 0.000001000.00000 80 D34 0.00837 -0.00837 0.000001000.00000 81 D35 -0.04924 0.04924 0.000001000.00000 82 D36 -0.05247 0.05247 0.000001000.00000 83 D37 -0.07309 0.07309 0.000001000.00000 84 D38 0.01160 -0.01160 0.000001000.00000 85 D39 -0.04924 0.04924 0.000001000.00000 86 D40 -0.07633 0.07633 0.000001000.00000 87 D41 0.00837 -0.00837 0.000001000.00000 88 D42 -0.05247 0.05247 0.000001000.00000 RFO step: Lambda0=1.701247600D-02 Lambda=-2.80239456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.069 Iteration 1 RMS(Cart)= 0.04251016 RMS(Int)= 0.00268341 Iteration 2 RMS(Cart)= 0.00402578 RMS(Int)= 0.00012372 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00012372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73013 -0.03658 0.00000 0.00742 0.00753 2.73766 R2 7.11356 -0.02875 0.00000 -0.22586 -0.22593 6.88763 R3 2.06599 -0.01425 0.00000 -0.00076 -0.00076 2.06523 R4 2.06592 -0.01881 0.00000 -0.00133 -0.00133 2.06458 R5 2.73013 -0.03658 0.00000 -0.01543 -0.01525 2.71488 R6 2.06333 -0.00979 0.00000 -0.00091 -0.00091 2.06243 R7 7.11356 -0.02875 0.00000 0.18770 0.18755 7.30111 R8 2.06599 -0.01425 0.00000 -0.00188 -0.00188 2.06411 R9 2.06592 -0.01881 0.00000 -0.00216 -0.00216 2.06376 R10 2.72852 -0.03337 0.00000 -0.01623 -0.01606 2.71246 R11 2.06592 -0.02043 0.00000 -0.00231 -0.00231 2.06361 R12 2.06599 -0.01111 0.00000 -0.00159 -0.00159 2.06441 R13 2.72852 -0.03338 0.00000 0.00884 0.00894 2.73746 R14 2.06333 -0.01399 0.00000 -0.00129 -0.00129 2.06204 R15 2.06592 -0.02043 0.00000 -0.00148 -0.00148 2.06443 R16 2.06599 -0.01111 0.00000 -0.00047 -0.00047 2.06552 A1 0.95742 0.00327 0.00000 0.02355 0.02383 0.98125 A2 1.94050 0.00775 0.00000 0.00717 0.00719 1.94769 A3 2.22814 -0.00370 0.00000 -0.00091 -0.00112 2.22702 A4 2.16241 0.00509 0.00000 -0.00268 -0.00305 2.15936 A5 1.61833 0.00045 0.00000 -0.00109 -0.00098 1.61735 A6 2.11448 -0.00392 0.00000 -0.00602 -0.00604 2.10844 A7 2.27805 0.00606 0.00000 -0.00167 -0.00150 2.27655 A8 1.94991 -0.00039 0.00000 0.00616 0.00606 1.95597 A9 1.94991 -0.00039 0.00000 -0.00245 -0.00250 1.94741 A10 0.95740 0.00327 0.00000 -0.02587 -0.02556 0.93184 A11 1.94050 0.00775 0.00000 -0.00048 -0.00044 1.94005 A12 2.22814 -0.00371 0.00000 -0.00394 -0.00404 2.22410 A13 2.16242 0.00509 0.00000 0.00566 0.00547 2.16789 A14 1.61834 0.00045 0.00000 0.00447 0.00437 1.62271 A15 2.11448 -0.00392 0.00000 0.00427 0.00424 2.11872 A16 0.96531 -0.00009 0.00000 -0.02663 -0.02638 0.93892 A17 1.64706 -0.00331 0.00000 0.00459 0.00447 1.65152 A18 2.18463 0.00640 0.00000 0.00555 0.00540 2.19003 A19 2.31759 -0.01432 0.00000 -0.00739 -0.00748 2.31011 A20 1.87550 0.01704 0.00000 0.00380 0.00383 1.87933 A21 2.09009 -0.00274 0.00000 0.00362 0.00359 2.09369 A22 2.14429 0.01976 0.00000 0.00187 0.00207 2.14636 A23 2.02264 -0.00674 0.00000 -0.00416 -0.00422 2.01842 A24 2.02264 -0.00674 0.00000 0.00405 0.00395 2.02659 A25 0.96529 -0.00009 0.00000 0.02351 0.02379 0.98908 A26 1.64706 -0.00331 0.00000 -0.00299 -0.00287 1.64419 A27 2.18464 0.00640 0.00000 -0.00285 -0.00322 2.18142 A28 2.31759 -0.01432 0.00000 -0.00210 -0.00232 2.31527 A29 1.87550 0.01704 0.00000 0.00739 0.00744 1.88294 A30 2.09009 -0.00274 0.00000 -0.00535 -0.00538 2.08472 D1 1.07559 0.00441 0.00000 0.02044 0.02055 1.09613 D2 -1.53959 -0.00736 0.00000 0.01595 0.01597 -1.52362 D3 3.12286 0.00630 0.00000 0.01462 0.01484 3.13771 D4 0.50769 -0.00547 0.00000 0.01012 0.01026 0.51795 D5 -0.00598 -0.00495 0.00000 -0.00818 -0.00815 -0.01413 D6 -2.62116 -0.01671 0.00000 -0.01267 -0.01273 -2.63389 D7 -3.05416 -0.00763 0.00000 -0.00185 -0.00184 -3.05600 D8 0.77043 0.00929 0.00000 0.01529 0.01522 0.78565 D9 -1.52481 0.01189 0.00000 0.02797 0.02799 -1.49682 D10 1.59881 -0.01697 0.00000 -0.02838 -0.02840 1.57041 D11 -0.85979 -0.00005 0.00000 -0.01124 -0.01134 -0.87112 D12 3.12816 0.00255 0.00000 0.00144 0.00143 3.12959 D13 -0.68733 -0.01533 0.00000 -0.01740 -0.01732 -0.70466 D14 3.13726 0.00160 0.00000 -0.00027 -0.00027 3.13699 D15 0.84202 0.00419 0.00000 0.01242 0.01251 0.85452 D16 -1.07556 -0.00441 0.00000 0.02103 0.02107 -1.05450 D17 -3.12285 -0.00630 0.00000 0.01569 0.01558 -3.10727 D18 0.00599 0.00494 0.00000 0.00131 0.00137 0.00736 D19 1.53961 0.00736 0.00000 0.02752 0.02761 1.56722 D20 -0.50768 0.00547 0.00000 0.02218 0.02213 -0.48555 D21 2.62117 0.01671 0.00000 0.00780 0.00791 2.62908 D22 3.05420 0.00763 0.00000 0.00235 0.00233 3.05653 D23 -0.77040 -0.00929 0.00000 0.00670 0.00682 -0.76358 D24 1.52483 -0.01189 0.00000 0.02050 0.02054 1.54537 D25 -1.59879 0.01697 0.00000 -0.01840 -0.01847 -1.61725 D26 0.85980 0.00005 0.00000 -0.01406 -0.01397 0.84583 D27 -3.12816 -0.00255 0.00000 -0.00026 -0.00025 -3.12841 D28 0.68737 0.01533 0.00000 -0.00474 -0.00488 0.68248 D29 -3.13724 -0.00160 0.00000 -0.00040 -0.00038 -3.13762 D30 -0.84201 -0.00419 0.00000 0.01341 0.01333 -0.82868 D31 1.07935 0.00894 0.00000 -0.02306 -0.02304 1.05631 D32 -1.59154 -0.00356 0.00000 -0.02818 -0.02822 -1.61976 D33 0.04895 -0.00405 0.00000 -0.00217 -0.00224 0.04671 D34 -2.62193 -0.01655 0.00000 -0.00729 -0.00742 -2.62935 D35 -3.09008 0.00619 0.00000 -0.01732 -0.01723 -3.10730 D36 0.52222 -0.00631 0.00000 -0.02244 -0.02240 0.49982 D37 -1.07932 -0.00894 0.00000 -0.02280 -0.02287 -1.10220 D38 -0.04895 0.00405 0.00000 0.00945 0.00942 -0.03953 D39 3.09009 -0.00619 0.00000 -0.01357 -0.01379 3.07630 D40 1.59156 0.00356 0.00000 -0.01970 -0.01970 1.57187 D41 2.62194 0.01655 0.00000 0.01254 0.01260 2.63453 D42 -0.52221 0.00631 0.00000 -0.01047 -0.01061 -0.53282 Item Value Threshold Converged? Maximum Force 0.036584 0.000450 NO RMS Force 0.012797 0.000300 NO Maximum Displacement 0.122112 0.001800 NO RMS Displacement 0.045085 0.001200 NO Predicted change in Energy=-2.998870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444134 -0.870138 0.469926 2 6 0 1.887343 -1.342199 -0.781432 3 6 0 1.025433 -0.685225 -1.724546 4 6 0 0.240379 -1.429058 1.984584 5 6 0 -0.585763 -0.686495 1.075526 6 6 0 -1.128328 -1.255482 -0.141157 7 1 0 3.063719 -1.633154 0.947724 8 1 0 1.730355 -2.422235 -0.778877 9 1 0 -0.433745 0.394048 1.074281 10 1 0 -1.024002 -2.236596 -0.610179 11 1 0 -1.769242 -0.502591 -0.607089 12 1 0 2.311350 0.111711 0.930323 13 1 0 0.767363 -1.349742 -2.552131 14 1 0 0.626838 0.329752 -1.664395 15 1 0 0.635688 -2.446609 1.955916 16 1 0 0.478215 -0.774910 2.826570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448708 0.000000 3 C 2.619658 1.436652 0.000000 4 C 2.731871 3.220385 3.863579 0.000000 5 C 3.095279 3.161407 3.230535 1.435374 0.000000 6 C 3.644777 3.084111 2.733313 2.534218 1.448599 7 H 1.092873 2.111515 3.492020 3.014628 3.772429 8 H 2.116128 1.091389 2.099621 3.292893 3.437442 9 H 3.200875 3.441755 3.335785 2.146348 1.091184 10 H 3.880954 3.050443 2.801562 2.997260 2.331623 11 H 4.364354 3.755789 3.015339 3.407886 2.065341 12 H 1.092531 2.285551 3.055653 2.788254 3.008568 13 H 3.489184 2.095182 1.092282 4.567908 3.928198 14 H 3.049200 2.272425 1.092096 4.069128 3.163910 15 H 2.822040 3.206156 4.098802 1.092017 2.316254 16 H 3.070453 3.914734 4.584774 1.092436 2.050859 6 7 8 9 10 6 C 0.000000 7 H 4.347592 0.000000 8 H 3.152787 2.319840 0.000000 9 H 2.163488 4.044481 4.006117 0.000000 10 H 1.092451 4.415956 2.765756 3.179008 0.000000 11 H 1.093028 5.201262 3.995213 2.326911 1.887370 12 H 3.853397 1.900241 3.111238 2.763329 4.360306 13 H 3.068440 4.195540 2.285176 4.199324 2.786876 14 H 2.813153 4.076095 3.094402 2.937569 3.228434 15 H 2.988018 2.751999 2.945842 3.160743 3.063253 16 H 3.408714 3.309302 4.157017 2.295354 4.025472 11 12 13 14 15 11 H 0.000000 12 H 4.403661 0.000000 13 H 3.306844 4.080101 0.000000 14 H 2.748070 3.101239 1.904868 0.000000 15 H 4.016452 3.225630 4.641438 4.562336 0.000000 16 H 4.112813 2.782487 5.417053 4.627216 1.891405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050485 1.485176 0.246958 2 6 0 -1.527221 0.241120 -0.322078 3 6 0 -1.601167 -1.075949 0.246981 4 6 0 1.593596 1.034083 -0.271183 5 6 0 1.516056 -0.239399 0.386487 6 6 0 1.056377 -1.442533 -0.276539 7 1 0 -1.130740 2.310122 -0.465357 8 1 0 -1.384909 0.203718 -1.403503 9 1 0 1.378172 -0.204615 1.468365 10 1 0 0.678112 -1.634459 -1.283281 11 1 0 1.160378 -2.273502 0.425874 12 1 0 -0.658193 1.650879 1.253076 13 1 0 -1.984809 -1.797550 -0.477719 14 1 0 -1.304304 -1.382308 1.252312 15 1 0 1.321359 1.360489 -1.277089 16 1 0 2.002006 1.752238 0.443569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0950899 2.8045796 1.8847277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8703482444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996030 -0.001389 0.000167 0.089002 Ang= -10.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723763. 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) = -231.500848126 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040401808 -0.033375377 -0.027310346 2 6 -0.032330624 0.043862969 0.034106764 3 6 0.000603888 -0.037660124 0.048724308 4 6 0.006046630 0.061564306 -0.028487269 5 6 0.032442149 -0.087514838 -0.037299067 6 6 0.026418057 0.061024833 0.015862907 7 1 -0.006268136 0.017781653 0.004305266 8 1 0.026587695 0.005683986 -0.015258306 9 1 -0.024163764 -0.010166752 0.013356957 10 1 -0.008002779 0.009509617 0.024689128 11 1 0.004416273 -0.019225815 -0.010992283 12 1 0.013332426 -0.010026471 -0.018424722 13 1 -0.006366196 0.018453621 0.005037791 14 1 0.020881576 -0.010639949 -0.006946548 15 1 -0.024656383 0.011293843 -0.000383662 16 1 0.011460996 -0.020565503 -0.000980919 ------------------------------------------------------------------- Cartesian Forces: Max 0.087514838 RMS 0.027850030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040199513 RMS 0.012545691 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 --- 0.00422 0.00947 0.01008 0.01615 0.01630 Eigenvalues --- 0.02082 0.02190 0.02274 0.02291 0.02360 Eigenvalues --- 0.02840 0.02913 0.03141 0.03547 0.06128 Eigenvalues --- 0.06776 0.10272 0.10440 0.10853 0.11401 Eigenvalues --- 0.11946 0.12630 0.13631 0.13780 0.14544 Eigenvalues --- 0.14701 0.17634 0.21731 0.34436 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34598 0.34598 0.35883 0.37335 Eigenvalues --- 0.38994 0.390051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D25 D30 D22 1 0.23381 0.23097 0.22708 0.22669 0.22424 D26 D12 D28 D23 D9 1 0.22272 0.22179 0.21996 0.21988 0.21909 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03517 -0.03517 0.00612 0.02291 2 R2 -0.65880 0.65880 0.00230 0.00947 3 R3 0.00180 -0.00180 -0.01438 0.01008 4 R4 0.00133 -0.00133 0.01454 0.01615 5 R5 -0.03744 0.03744 -0.00470 0.01630 6 R6 0.00001 -0.00001 -0.00557 0.02082 7 R7 0.65861 -0.65861 0.00293 0.02190 8 R8 -0.00176 0.00176 -0.00171 0.02274 9 R9 -0.00129 0.00129 -0.00021 0.00422 10 R10 -0.04086 0.04086 0.00000 0.02360 11 R11 -0.00129 0.00129 -0.00132 0.02840 12 R12 -0.00177 0.00177 -0.00430 0.02913 13 R13 0.03865 -0.03865 -0.00121 0.03141 14 R14 0.00002 -0.00002 0.00107 0.03547 15 R15 0.00133 -0.00133 0.02376 0.06128 16 R16 0.00179 -0.00179 0.00119 0.06776 17 A1 0.08208 -0.08208 0.01294 0.10272 18 A2 0.01276 -0.01276 -0.00152 0.10440 19 A3 0.00413 -0.00413 0.01133 0.10853 20 A4 -0.01259 0.01259 0.01174 0.11401 21 A5 -0.00712 0.00712 0.00148 0.11946 22 A6 -0.01748 0.01748 -0.00100 0.12630 23 A7 -0.00519 0.00519 -0.00421 0.13631 24 A8 0.01716 -0.01716 -0.00691 0.13780 25 A9 -0.00970 0.00970 0.00007 0.14544 26 A10 -0.07568 0.07568 0.00072 0.14701 27 A11 -0.01134 0.01134 0.00061 0.17634 28 A12 -0.00510 0.00510 0.00864 0.21731 29 A13 0.01491 -0.01491 -0.01159 0.34436 30 A14 0.00977 -0.00977 -0.00489 0.34436 31 A15 0.01523 -0.01523 -0.00006 0.34437 32 A16 -0.07750 0.07750 -0.00377 0.34437 33 A17 0.01256 -0.01256 -0.00679 0.34441 34 A18 0.01478 -0.01478 0.00073 0.34441 35 A19 -0.00978 0.00978 -0.00001 0.34441 36 A20 -0.00412 0.00412 -0.01720 0.34443 37 A21 0.01336 -0.01336 -0.00299 0.34598 38 A22 -0.00340 0.00340 -0.00776 0.34598 39 A23 -0.00994 0.00994 -0.03474 0.35883 40 A24 0.01563 -0.01563 0.00237 0.37335 41 A25 0.08245 -0.08245 -0.00023 0.38994 42 A26 -0.01057 0.01057 0.00037 0.39005 43 A27 -0.01289 0.01289 0.000001000.00000 44 A28 0.00647 -0.00647 0.000001000.00000 45 A29 0.00738 -0.00738 0.000001000.00000 46 A30 -0.01526 0.01526 0.000001000.00000 47 D1 0.07017 -0.07017 0.000001000.00000 48 D2 0.06630 -0.06630 0.000001000.00000 49 D3 0.05647 -0.05647 0.000001000.00000 50 D4 0.05259 -0.05259 0.000001000.00000 51 D5 -0.01091 0.01091 0.000001000.00000 52 D6 -0.01478 0.01478 0.000001000.00000 53 D7 -0.00009 0.00009 0.000001000.00000 54 D8 0.03614 -0.03614 0.000001000.00000 55 D9 0.07708 -0.07708 0.000001000.00000 56 D10 -0.07531 0.07531 0.000001000.00000 57 D11 -0.03908 0.03908 0.000001000.00000 58 D12 0.00186 -0.00186 0.000001000.00000 59 D13 -0.03716 0.03716 0.000001000.00000 60 D14 -0.00093 0.00093 0.000001000.00000 61 D15 0.04001 -0.04001 0.000001000.00000 62 D16 0.06296 -0.06296 0.000001000.00000 63 D17 0.04080 -0.04080 0.000001000.00000 64 D18 -0.01070 0.01070 0.000001000.00000 65 D19 0.07300 -0.07300 0.000001000.00000 66 D20 0.05084 -0.05084 0.000001000.00000 67 D21 -0.00066 0.00066 0.000001000.00000 68 D22 0.00163 -0.00163 0.000001000.00000 69 D23 0.03430 -0.03430 0.000001000.00000 70 D24 0.07780 -0.07780 0.000001000.00000 71 D25 -0.07433 0.07433 0.000001000.00000 72 D26 -0.04166 0.04166 0.000001000.00000 73 D27 0.00184 -0.00184 0.000001000.00000 74 D28 -0.03377 0.03377 0.000001000.00000 75 D29 -0.00110 0.00110 0.000001000.00000 76 D30 0.04240 -0.04240 0.000001000.00000 77 D31 -0.06954 0.06954 0.000001000.00000 78 D32 -0.07900 0.07900 0.000001000.00000 79 D33 0.01072 -0.01072 0.000001000.00000 80 D34 0.00126 -0.00126 0.000001000.00000 81 D35 -0.04273 0.04273 0.000001000.00000 82 D36 -0.05219 0.05219 0.000001000.00000 83 D37 -0.07718 0.07718 0.000001000.00000 84 D38 0.01214 -0.01214 0.000001000.00000 85 D39 -0.05639 0.05639 0.000001000.00000 86 D40 -0.07395 0.07395 0.000001000.00000 87 D41 0.01537 -0.01537 0.000001000.00000 88 D42 -0.05316 0.05316 0.000001000.00000 RFO step: Lambda0=2.444051985D-02 Lambda=-2.73580998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.04232472 RMS(Int)= 0.00289293 Iteration 2 RMS(Cart)= 0.00434812 RMS(Int)= 0.00014216 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00014214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73766 -0.04020 0.00000 0.00608 0.00616 2.74382 R2 6.88763 -0.02391 0.00000 -0.22797 -0.22795 6.65968 R3 2.06523 -0.01409 0.00000 -0.00093 -0.00093 2.06430 R4 2.06458 -0.01840 0.00000 -0.00153 -0.00153 2.06306 R5 2.71488 -0.03090 0.00000 -0.01573 -0.01552 2.69935 R6 2.06243 -0.00949 0.00000 -0.00100 -0.00100 2.06143 R7 7.30111 -0.03246 0.00000 0.18492 0.18470 7.48581 R8 2.06411 -0.01354 0.00000 -0.00198 -0.00198 2.06213 R9 2.06376 -0.01789 0.00000 -0.00229 -0.00229 2.06148 R10 2.71246 -0.02802 0.00000 -0.01651 -0.01630 2.69616 R11 2.06361 -0.01944 0.00000 -0.00245 -0.00245 2.06116 R12 2.06441 -0.01058 0.00000 -0.00167 -0.00167 2.06273 R13 2.73746 -0.03708 0.00000 0.00753 0.00760 2.74505 R14 2.06204 -0.01345 0.00000 -0.00141 -0.00141 2.06063 R15 2.06443 -0.01990 0.00000 -0.00168 -0.00168 2.06275 R16 2.06552 -0.01115 0.00000 -0.00063 -0.00063 2.06490 A1 0.98125 0.00331 0.00000 0.02439 0.02470 1.00596 A2 1.94769 0.00722 0.00000 0.00769 0.00766 1.95535 A3 2.22702 -0.00388 0.00000 -0.00152 -0.00176 2.22525 A4 2.15936 0.00539 0.00000 -0.00210 -0.00254 2.15682 A5 1.61735 -0.00007 0.00000 -0.00030 -0.00015 1.61721 A6 2.10844 -0.00344 0.00000 -0.00640 -0.00642 2.10202 A7 2.27655 0.00571 0.00000 -0.00354 -0.00335 2.27321 A8 1.95597 -0.00107 0.00000 0.00724 0.00710 1.96307 A9 1.94741 0.00047 0.00000 -0.00069 -0.00071 1.94670 A10 0.93184 0.00320 0.00000 -0.02492 -0.02466 0.90718 A11 1.94005 0.00807 0.00000 0.00031 0.00038 1.94043 A12 2.22410 -0.00342 0.00000 -0.00427 -0.00435 2.21975 A13 2.16789 0.00487 0.00000 0.00637 0.00625 2.17414 A14 1.62271 0.00097 0.00000 0.00500 0.00486 1.62757 A15 2.11872 -0.00438 0.00000 0.00370 0.00366 2.12238 A16 0.93892 -0.00070 0.00000 -0.02612 -0.02589 0.91303 A17 1.65152 -0.00265 0.00000 0.00491 0.00474 1.65627 A18 2.19003 0.00638 0.00000 0.00622 0.00614 2.19617 A19 2.31011 -0.01379 0.00000 -0.00828 -0.00835 2.30176 A20 1.87933 0.01709 0.00000 0.00499 0.00504 1.88436 A21 2.09369 -0.00320 0.00000 0.00317 0.00313 2.09682 A22 2.14636 0.01903 0.00000 0.00097 0.00119 2.14754 A23 2.01842 -0.00572 0.00000 -0.00291 -0.00296 2.01546 A24 2.02659 -0.00725 0.00000 0.00465 0.00450 2.03109 A25 0.98908 0.00074 0.00000 0.02426 0.02459 1.01367 A26 1.64419 -0.00383 0.00000 -0.00241 -0.00224 1.64195 A27 2.18142 0.00634 0.00000 -0.00243 -0.00288 2.17854 A28 2.31527 -0.01421 0.00000 -0.00343 -0.00369 2.31157 A29 1.88294 0.01615 0.00000 0.00855 0.00856 1.89150 A30 2.08472 -0.00215 0.00000 -0.00566 -0.00569 2.07902 D1 1.09613 0.00318 0.00000 0.02153 0.02171 1.11784 D2 -1.52362 -0.00859 0.00000 0.01399 0.01409 -1.50953 D3 3.13771 0.00607 0.00000 0.01729 0.01756 -3.12792 D4 0.51795 -0.00569 0.00000 0.00976 0.00994 0.52789 D5 -0.01413 -0.00503 0.00000 -0.00874 -0.00869 -0.02282 D6 -2.63389 -0.01679 0.00000 -0.01627 -0.01631 -2.65019 D7 -3.05600 -0.00767 0.00000 -0.00252 -0.00251 -3.05851 D8 0.78565 0.00872 0.00000 0.01610 0.01605 0.80170 D9 -1.49682 0.01108 0.00000 0.02815 0.02820 -1.46862 D10 1.57041 -0.01613 0.00000 -0.02912 -0.02918 1.54123 D11 -0.87112 0.00026 0.00000 -0.01051 -0.01062 -0.88174 D12 3.12959 0.00262 0.00000 0.00155 0.00153 3.13113 D13 -0.70466 -0.01480 0.00000 -0.01885 -0.01879 -0.72345 D14 3.13699 0.00159 0.00000 -0.00023 -0.00023 3.13677 D15 0.85452 0.00396 0.00000 0.01182 0.01193 0.86645 D16 -1.05450 -0.00536 0.00000 0.02008 0.02020 -1.03429 D17 -3.10727 -0.00646 0.00000 0.01353 0.01347 -3.09380 D18 0.00736 0.00489 0.00000 0.00233 0.00241 0.00977 D19 1.56722 0.00600 0.00000 0.02941 0.02958 1.59680 D20 -0.48555 0.00490 0.00000 0.02286 0.02285 -0.46270 D21 2.62908 0.01624 0.00000 0.01167 0.01179 2.64086 D22 3.05653 0.00716 0.00000 0.00270 0.00268 3.05921 D23 -0.76358 -0.00966 0.00000 0.00569 0.00584 -0.75773 D24 1.54537 -0.01219 0.00000 0.02007 0.02016 1.56553 D25 -1.61725 0.01709 0.00000 -0.01767 -0.01778 -1.63503 D26 0.84583 0.00027 0.00000 -0.01469 -0.01462 0.83121 D27 -3.12841 -0.00226 0.00000 -0.00030 -0.00030 -3.12871 D28 0.68248 0.01525 0.00000 -0.00344 -0.00361 0.67888 D29 -3.13762 -0.00157 0.00000 -0.00046 -0.00044 -3.13806 D30 -0.82868 -0.00410 0.00000 0.01393 0.01387 -0.81480 D31 1.05631 0.00943 0.00000 -0.02212 -0.02220 1.03411 D32 -1.61976 -0.00258 0.00000 -0.02972 -0.02983 -1.64959 D33 0.04671 -0.00410 0.00000 -0.00358 -0.00367 0.04304 D34 -2.62935 -0.01611 0.00000 -0.01118 -0.01131 -2.64065 D35 -3.10730 0.00607 0.00000 -0.01577 -0.01573 -3.12303 D36 0.49982 -0.00594 0.00000 -0.02337 -0.02336 0.47646 D37 -1.10220 -0.00782 0.00000 -0.02402 -0.02416 -1.12636 D38 -0.03953 0.00411 0.00000 0.01031 0.01025 -0.02928 D39 3.07630 -0.00614 0.00000 -0.01587 -0.01614 3.06016 D40 1.57187 0.00466 0.00000 -0.01824 -0.01829 1.55358 D41 2.63453 0.01659 0.00000 0.01609 0.01612 2.65066 D42 -0.53282 0.00634 0.00000 -0.01009 -0.01027 -0.54309 Item Value Threshold Converged? Maximum Force 0.040200 0.000450 NO RMS Force 0.012546 0.000300 NO Maximum Displacement 0.120039 0.001800 NO RMS Displacement 0.045012 0.001200 NO Predicted change in Energy=-1.209501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384564 -0.871741 0.457618 2 6 0 1.859867 -1.341501 -0.812120 3 6 0 1.034221 -0.679133 -1.771291 4 6 0 0.231078 -1.431980 2.034000 5 6 0 -0.558602 -0.689531 1.106214 6 6 0 -1.068915 -1.255506 -0.130458 7 1 0 3.000987 -1.626759 0.950839 8 1 0 1.700821 -2.420641 -0.824030 9 1 0 -0.404562 0.389915 1.117599 10 1 0 -0.960480 -2.239614 -0.590104 11 1 0 -1.706241 -0.510554 -0.613001 12 1 0 2.249970 0.113253 0.908760 13 1 0 0.782741 -1.342778 -2.600219 14 1 0 0.646351 0.338978 -1.716170 15 1 0 0.615221 -2.452537 2.010095 16 1 0 0.462718 -0.778795 2.877311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451970 0.000000 3 C 2.613151 1.428437 0.000000 4 C 2.726967 3.280478 3.961320 0.000000 5 C 3.019288 3.155006 3.288955 1.426749 0.000000 6 C 3.524149 3.008292 2.729051 2.531008 1.452620 7 H 1.092381 2.119328 3.489435 2.980532 3.684184 8 H 2.123492 1.090863 2.091533 3.362429 3.439125 9 H 3.131544 3.442274 3.399800 2.136148 1.090440 10 H 3.762727 2.968207 2.794483 2.992992 2.332758 11 H 4.243979 3.667048 2.979964 3.407175 2.074803 12 H 1.091722 2.286901 3.047719 2.780259 2.927717 13 H 3.483975 2.087463 1.091233 4.667791 3.995445 14 H 3.035223 2.261402 1.090886 4.168035 3.236602 15 H 2.835432 3.278482 4.197547 1.090721 2.302836 16 H 3.091447 3.985042 4.684661 1.091550 2.046423 6 7 8 9 10 6 C 0.000000 7 H 4.227426 0.000000 8 H 3.083832 2.338983 0.000000 9 H 2.169428 3.961381 4.012703 0.000000 10 H 1.091560 4.294568 2.677689 3.184292 0.000000 11 H 1.092696 5.084240 3.911654 2.345247 1.883172 12 H 3.737442 1.895636 3.118452 2.677069 4.253183 13 H 3.088036 4.196579 2.271455 4.270138 2.807792 14 H 2.828250 4.064649 3.085988 3.022789 3.240227 15 H 2.975091 2.737848 3.035097 3.148974 3.047820 16 H 3.408786 3.297445 4.234204 2.283560 4.022742 11 12 13 14 15 11 H 0.000000 12 H 4.284448 0.000000 13 H 3.291909 4.072557 0.000000 14 H 2.733747 3.084283 1.904849 0.000000 15 H 4.005136 3.235525 4.744958 4.656026 0.000000 16 H 4.118083 2.804499 5.515780 4.731089 1.891224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800026 1.565425 0.246773 2 6 0 -1.484584 0.419255 -0.324095 3 6 0 -1.782740 -0.855903 0.246435 4 6 0 1.771241 0.816632 -0.267271 5 6 0 1.473688 -0.416203 0.386326 6 6 0 0.810573 -1.524950 -0.277801 7 1 0 -0.746074 2.401481 -0.454222 8 1 0 -1.358657 0.354478 -1.405727 9 1 0 1.350324 -0.355767 1.468079 10 1 0 0.414564 -1.648449 -1.287469 11 1 0 0.778051 -2.370729 0.413273 12 1 0 -0.395201 1.662859 1.255971 13 1 0 -2.270820 -1.508222 -0.479545 14 1 0 -1.544484 -1.199299 1.254079 15 1 0 1.560289 1.175799 -1.275324 16 1 0 2.283097 1.462311 0.448680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2026189 2.7700155 1.8911807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3032586982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997541 -0.001373 0.000442 0.070071 Ang= -8.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723738. 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) = -231.502013797 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034623559 -0.033624039 -0.028996609 2 6 -0.027803016 0.042207195 0.039214099 3 6 -0.003509046 -0.036089501 0.049407689 4 6 0.009451731 0.058664349 -0.029706910 5 6 0.028110296 -0.084519072 -0.041867273 6 6 0.021435857 0.060949028 0.017315848 7 1 -0.006133513 0.017101177 0.003208237 8 1 0.027138836 0.005446982 -0.013230979 9 1 -0.024768652 -0.009613069 0.011502914 10 1 -0.008023434 0.009268860 0.024124014 11 1 0.004579817 -0.018626868 -0.009611326 12 1 0.013100019 -0.009845484 -0.017961000 13 1 -0.006751865 0.018471231 0.004072308 14 1 0.020105772 -0.010121773 -0.006786517 15 1 -0.023692750 0.010749951 -0.000404150 16 1 0.011383507 -0.020418968 -0.000280347 ------------------------------------------------------------------- Cartesian Forces: Max 0.084519072 RMS 0.027262441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043577337 RMS 0.012335690 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00422 0.00950 0.01121 0.01609 0.01627 Eigenvalues --- 0.02036 0.02175 0.02297 0.02328 0.02417 Eigenvalues --- 0.02764 0.02869 0.03216 0.03591 0.06178 Eigenvalues --- 0.06726 0.10092 0.10413 0.11025 0.11351 Eigenvalues --- 0.11904 0.12556 0.13671 0.13811 0.14586 Eigenvalues --- 0.14727 0.17636 0.21670 0.34436 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34598 0.34598 0.35809 0.37353 Eigenvalues --- 0.38994 0.390051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D25 D30 D22 1 0.23970 0.23664 0.23256 0.23255 0.22950 D26 D28 D23 D29 D12 1 0.22825 0.22541 0.22519 0.22111 0.21581 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03385 0.03385 -0.01254 0.02328 2 R2 -0.65685 -0.65685 0.00061 0.00950 3 R3 0.00185 0.00185 -0.01294 0.01121 4 R4 0.00140 0.00140 0.01516 0.01609 5 R5 -0.03821 -0.03821 -0.00394 0.01627 6 R6 0.00005 0.00005 -0.00522 0.02036 7 R7 0.65759 0.65759 0.00200 0.02175 8 R8 -0.00171 -0.00171 0.00337 0.02297 9 R9 -0.00122 -0.00122 -0.00019 0.00422 10 R10 -0.04145 -0.04145 0.00017 0.02417 11 R11 -0.00121 -0.00121 -0.00111 0.02764 12 R12 -0.00172 -0.00172 -0.00392 0.02869 13 R13 0.03716 0.03716 -0.00225 0.03216 14 R14 0.00007 0.00007 0.00196 0.03591 15 R15 0.00140 0.00140 0.02295 0.06178 16 R16 0.00183 0.00183 0.00225 0.06726 17 A1 0.08570 0.08570 0.01154 0.10092 18 A2 0.01291 0.01291 -0.00517 0.10413 19 A3 0.00328 0.00328 0.01109 0.11025 20 A4 -0.01250 -0.01250 0.01142 0.11351 21 A5 -0.00505 -0.00505 0.00268 0.11904 22 A6 -0.01853 -0.01853 -0.00201 0.12556 23 A7 -0.01020 -0.01020 -0.00423 0.13671 24 A8 0.02018 0.02018 -0.00659 0.13811 25 A9 -0.00550 -0.00550 0.00025 0.14586 26 A10 -0.07283 -0.07283 0.00145 0.14727 27 A11 -0.01028 -0.01028 0.00129 0.17636 28 A12 -0.00518 -0.00518 0.00846 0.21670 29 A13 0.01699 0.01699 -0.01083 0.34436 30 A14 0.01036 0.01036 -0.00448 0.34436 31 A15 0.01398 0.01398 -0.00008 0.34437 32 A16 -0.07514 -0.07514 -0.00464 0.34437 33 A17 0.01268 0.01268 -0.00702 0.34441 34 A18 0.01662 0.01662 0.00069 0.34441 35 A19 -0.01083 -0.01083 -0.00024 0.34441 36 A20 -0.00248 -0.00248 -0.01647 0.34443 37 A21 0.01237 0.01237 -0.00355 0.34598 38 A22 -0.00672 -0.00672 -0.00716 0.34598 39 A23 -0.00658 -0.00658 -0.03410 0.35809 40 A24 0.01779 0.01779 0.00520 0.37353 41 A25 0.08523 0.08523 -0.00052 0.38994 42 A26 -0.00863 -0.00863 0.00036 0.39005 43 A27 -0.01297 -0.01297 0.000001000.00000 44 A28 0.00438 0.00438 0.000001000.00000 45 A29 0.00864 0.00864 0.000001000.00000 46 A30 -0.01620 -0.01620 0.000001000.00000 47 D1 0.07491 0.07491 0.000001000.00000 48 D2 0.06403 0.06403 0.000001000.00000 49 D3 0.06497 0.06497 0.000001000.00000 50 D4 0.05409 0.05409 0.000001000.00000 51 D5 -0.01063 -0.01063 0.000001000.00000 52 D6 -0.02151 -0.02151 0.000001000.00000 53 D7 -0.00092 -0.00092 0.000001000.00000 54 D8 0.03729 0.03729 0.000001000.00000 55 D9 0.07704 0.07704 0.000001000.00000 56 D10 -0.07618 -0.07618 0.000001000.00000 57 D11 -0.03797 -0.03797 0.000001000.00000 58 D12 0.00178 0.00178 0.000001000.00000 59 D13 -0.03900 -0.03900 0.000001000.00000 60 D14 -0.00078 -0.00078 0.000001000.00000 61 D15 0.03897 0.03897 0.000001000.00000 62 D16 0.06050 0.06050 0.000001000.00000 63 D17 0.03362 0.03362 0.000001000.00000 64 D18 -0.01049 -0.01049 0.000001000.00000 65 D19 0.07717 0.07717 0.000001000.00000 66 D20 0.05029 0.05029 0.000001000.00000 67 D21 0.00618 0.00618 0.000001000.00000 68 D22 0.00240 0.00240 0.000001000.00000 69 D23 0.03390 0.03390 0.000001000.00000 70 D24 0.07879 0.07879 0.000001000.00000 71 D25 -0.07461 -0.07461 0.000001000.00000 72 D26 -0.04311 -0.04311 0.000001000.00000 73 D27 0.00178 0.00178 0.000001000.00000 74 D28 -0.03264 -0.03264 0.000001000.00000 75 D29 -0.00114 -0.00114 0.000001000.00000 76 D30 0.04375 0.04375 0.000001000.00000 77 D31 -0.06665 -0.06665 0.000001000.00000 78 D32 -0.08212 -0.08212 0.000001000.00000 79 D33 0.00991 0.00991 0.000001000.00000 80 D34 -0.00557 -0.00557 0.000001000.00000 81 D35 -0.03649 -0.03649 0.000001000.00000 82 D36 -0.05197 -0.05197 0.000001000.00000 83 D37 -0.08183 -0.08183 0.000001000.00000 84 D38 0.01240 0.01240 0.000001000.00000 85 D39 -0.06391 -0.06391 0.000001000.00000 86 D40 -0.07216 -0.07216 0.000001000.00000 87 D41 0.02208 0.02208 0.000001000.00000 88 D42 -0.05423 -0.05423 0.000001000.00000 RFO step: Lambda0=2.875431088D-02 Lambda=-2.61255324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.136 Iteration 1 RMS(Cart)= 0.04130178 RMS(Int)= 0.00394968 Iteration 2 RMS(Cart)= 0.00600429 RMS(Int)= 0.00018740 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00018737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74382 -0.04358 0.00000 0.00139 0.00143 2.74526 R2 6.65968 -0.01811 0.00000 -0.23835 -0.23822 6.42145 R3 2.06430 -0.01383 0.00000 -0.00196 -0.00196 2.06234 R4 2.06306 -0.01792 0.00000 -0.00285 -0.00285 2.06020 R5 2.69935 -0.02501 0.00000 -0.01778 -0.01753 2.68182 R6 2.06143 -0.00920 0.00000 -0.00168 -0.00168 2.05976 R7 7.48581 -0.03550 0.00000 0.16943 0.16913 7.65494 R8 2.06213 -0.01277 0.00000 -0.00287 -0.00287 2.05926 R9 2.06148 -0.01694 0.00000 -0.00348 -0.00348 2.05800 R10 2.69616 -0.02247 0.00000 -0.01834 -0.01808 2.67808 R11 2.06116 -0.01839 0.00000 -0.00374 -0.00374 2.05743 R12 2.06273 -0.01002 0.00000 -0.00238 -0.00238 2.06035 R13 2.74505 -0.04045 0.00000 0.00305 0.00307 2.74813 R14 2.06063 -0.01289 0.00000 -0.00233 -0.00233 2.05830 R15 2.06275 -0.01931 0.00000 -0.00310 -0.00310 2.05965 R16 2.06490 -0.01113 0.00000 -0.00148 -0.00148 2.06341 A1 1.00596 0.00331 0.00000 0.02450 0.02484 1.03080 A2 1.95535 0.00671 0.00000 0.01023 0.01014 1.96549 A3 2.22525 -0.00409 0.00000 -0.00397 -0.00430 2.22095 A4 2.15682 0.00581 0.00000 -0.00035 -0.00091 2.15591 A5 1.61721 -0.00068 0.00000 0.00171 0.00199 1.61920 A6 2.10202 -0.00295 0.00000 -0.00727 -0.00731 2.09471 A7 2.27321 0.00540 0.00000 -0.00642 -0.00620 2.26701 A8 1.96307 -0.00171 0.00000 0.00919 0.00897 1.97204 A9 1.94670 0.00122 0.00000 0.00269 0.00267 1.94937 A10 0.90718 0.00320 0.00000 -0.02439 -0.02416 0.88301 A11 1.94043 0.00832 0.00000 0.00351 0.00361 1.94404 A12 2.21975 -0.00316 0.00000 -0.00606 -0.00610 2.21365 A13 2.17414 0.00469 0.00000 0.00828 0.00827 2.18241 A14 1.62757 0.00136 0.00000 0.00646 0.00624 1.63381 A15 2.12238 -0.00478 0.00000 0.00238 0.00231 2.12469 A16 0.91303 -0.00120 0.00000 -0.02633 -0.02613 0.88690 A17 1.65627 -0.00208 0.00000 0.00558 0.00532 1.66158 A18 2.19617 0.00638 0.00000 0.00802 0.00807 2.20424 A19 2.30176 -0.01323 0.00000 -0.01204 -0.01205 2.28970 A20 1.88436 0.01704 0.00000 0.00986 0.00991 1.89428 A21 2.09682 -0.00361 0.00000 0.00205 0.00199 2.09882 A22 2.14754 0.01827 0.00000 0.00133 0.00158 2.14912 A23 2.01546 -0.00478 0.00000 -0.00130 -0.00135 2.01411 A24 2.03109 -0.00771 0.00000 0.00490 0.00466 2.03575 A25 1.01367 0.00157 0.00000 0.02418 0.02456 1.03823 A26 1.64195 -0.00440 0.00000 -0.00117 -0.00083 1.64112 A27 2.17854 0.00640 0.00000 -0.00097 -0.00156 2.17698 A28 2.31157 -0.01408 0.00000 -0.00818 -0.00853 2.30304 A29 1.89150 0.01521 0.00000 0.01325 0.01323 1.90472 A30 2.07902 -0.00157 0.00000 -0.00643 -0.00649 2.07253 D1 1.11784 0.00188 0.00000 0.02249 0.02277 1.14061 D2 -1.50953 -0.00983 0.00000 0.00776 0.00794 -1.50159 D3 -3.12792 0.00585 0.00000 0.02018 0.02051 -3.10740 D4 0.52789 -0.00585 0.00000 0.00545 0.00569 0.53358 D5 -0.02282 -0.00506 0.00000 -0.01229 -0.01219 -0.03501 D6 -2.65019 -0.01677 0.00000 -0.02702 -0.02702 -2.67721 D7 -3.05851 -0.00764 0.00000 -0.00465 -0.00466 -3.06317 D8 0.80170 0.00815 0.00000 0.01977 0.01976 0.82146 D9 -1.46862 0.01025 0.00000 0.03052 0.03061 -1.43800 D10 1.54123 -0.01523 0.00000 -0.03302 -0.03313 1.50810 D11 -0.88174 0.00055 0.00000 -0.00860 -0.00872 -0.89046 D12 3.13113 0.00266 0.00000 0.00215 0.00214 3.13326 D13 -0.72345 -0.01420 0.00000 -0.02456 -0.02454 -0.74798 D14 3.13677 0.00158 0.00000 -0.00014 -0.00013 3.13664 D15 0.86645 0.00369 0.00000 0.01061 0.01073 0.87718 D16 -1.03429 -0.00628 0.00000 0.01921 0.01948 -1.01481 D17 -3.09380 -0.00666 0.00000 0.01165 0.01169 -3.08210 D18 0.00977 0.00474 0.00000 0.00677 0.00689 0.01666 D19 1.59680 0.00466 0.00000 0.03535 0.03564 1.63244 D20 -0.46270 0.00428 0.00000 0.02779 0.02785 -0.43485 D21 2.64086 0.01568 0.00000 0.02291 0.02305 2.66391 D22 3.05921 0.00664 0.00000 0.00431 0.00428 3.06348 D23 -0.75773 -0.01000 0.00000 0.00160 0.00180 -0.75594 D24 1.56553 -0.01245 0.00000 0.01694 0.01710 1.58263 D25 -1.63503 0.01715 0.00000 -0.01348 -0.01367 -1.64870 D26 0.83121 0.00051 0.00000 -0.01618 -0.01615 0.81506 D27 -3.12871 -0.00194 0.00000 -0.00084 -0.00084 -3.12955 D28 0.67888 0.01510 0.00000 0.00214 0.00194 0.68082 D29 -3.13806 -0.00153 0.00000 -0.00056 -0.00054 -3.13861 D30 -0.81480 -0.00399 0.00000 0.01478 0.01477 -0.80004 D31 1.03411 0.00985 0.00000 -0.02121 -0.02141 1.01270 D32 -1.64959 -0.00167 0.00000 -0.03434 -0.03455 -1.68414 D33 0.04304 -0.00403 0.00000 -0.00914 -0.00927 0.03377 D34 -2.64065 -0.01556 0.00000 -0.02227 -0.02241 -2.66306 D35 -3.12303 0.00599 0.00000 -0.01546 -0.01552 -3.13855 D36 0.47646 -0.00554 0.00000 -0.02859 -0.02866 0.44780 D37 -1.12636 -0.00657 0.00000 -0.02521 -0.02540 -1.15176 D38 -0.02928 0.00413 0.00000 0.01483 0.01470 -0.01458 D39 3.06016 -0.00612 0.00000 -0.01762 -0.01797 3.04219 D40 1.55358 0.00583 0.00000 -0.01347 -0.01357 1.54001 D41 2.65066 0.01653 0.00000 0.02656 0.02654 2.67719 D42 -0.54309 0.00628 0.00000 -0.00589 -0.00614 -0.54923 Item Value Threshold Converged? Maximum Force 0.043577 0.000450 NO RMS Force 0.012336 0.000300 NO Maximum Displacement 0.122479 0.001800 NO RMS Displacement 0.044954 0.001200 NO Predicted change in Energy=-1.894995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322225 -0.873164 0.443286 2 6 0 1.830367 -1.342607 -0.840504 3 6 0 1.042832 -0.673655 -1.813284 4 6 0 0.221846 -1.434313 2.079854 5 6 0 -0.529600 -0.692453 1.134672 6 6 0 -1.007314 -1.254546 -0.118592 7 1 0 2.936213 -1.616454 0.954723 8 1 0 1.674439 -2.421018 -0.868151 9 1 0 -0.377950 0.385849 1.159944 10 1 0 -0.897270 -2.243963 -0.562291 11 1 0 -1.641427 -0.521253 -0.621040 12 1 0 2.189097 0.117356 0.878844 13 1 0 0.795011 -1.332316 -2.645286 14 1 0 0.672948 0.349407 -1.762749 15 1 0 0.587654 -2.459560 2.059383 16 1 0 0.450671 -0.786233 2.926236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452728 0.000000 3 C 2.601684 1.419158 0.000000 4 C 2.721182 3.335302 4.050819 0.000000 5 C 2.939996 3.145388 3.341158 1.417179 0.000000 6 C 3.398086 2.929393 2.722593 2.525137 1.454245 7 H 1.091343 2.126200 3.483622 2.943957 3.591381 8 H 2.129635 1.089976 2.084582 3.431376 3.443402 9 H 3.064255 3.444708 3.461395 2.125789 1.089207 10 H 3.640799 2.886147 2.791925 2.981423 2.328529 11 H 4.119122 3.574373 2.941074 3.405921 2.085184 12 H 1.090212 2.283930 3.031035 2.778520 2.848254 13 H 3.475986 2.080698 1.089714 4.760868 4.056118 14 H 3.013534 2.247903 1.089047 4.260369 3.305547 15 H 2.852570 3.346829 4.288845 1.088744 2.286047 16 H 3.110517 4.049870 4.777696 1.090290 2.044365 6 7 8 9 10 6 C 0.000000 7 H 4.102973 0.000000 8 H 3.018989 2.358445 0.000000 9 H 2.172935 3.877501 4.025415 0.000000 10 H 1.089920 4.170214 2.595878 3.186173 0.000000 11 H 1.091912 4.963596 3.829509 2.364553 1.877486 12 H 3.618568 1.889454 3.124132 2.596312 4.144677 13 H 3.104610 4.198279 2.262051 4.336784 2.834392 14 H 2.845909 4.046188 3.078725 3.106099 3.260713 15 H 2.956274 2.728888 3.122986 3.136516 3.020704 16 H 3.408228 3.279337 4.309002 2.276001 4.013944 11 12 13 14 15 11 H 0.000000 12 H 4.162978 0.000000 13 H 3.269805 4.057649 0.000000 14 H 2.723578 3.054598 1.903145 0.000000 15 H 3.988797 3.255577 4.842271 4.744077 0.000000 16 H 4.126774 2.833798 5.608800 4.829666 1.889503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620769 1.576009 0.246667 2 6 0 -1.444376 0.526267 -0.327904 3 6 0 -1.900221 -0.689330 0.245279 4 6 0 1.887881 0.652873 -0.262572 5 6 0 1.433775 -0.522300 0.386391 6 6 0 0.633125 -1.538397 -0.277941 7 1 0 -0.466765 2.411128 -0.438817 8 1 0 -1.339434 0.447033 -1.409919 9 1 0 1.329012 -0.447939 1.467995 10 1 0 0.240952 -1.608972 -1.292408 11 1 0 0.497637 -2.385501 0.397582 12 1 0 -0.223703 1.622577 1.260931 13 1 0 -2.454755 -1.286423 -0.478219 14 1 0 -1.711868 -1.044991 1.257233 15 1 0 1.727449 1.020603 -1.274698 16 1 0 2.464991 1.241750 0.450801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727639 2.7206695 1.9011157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0008832601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.29D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998861 -0.001341 0.000732 0.047686 Ang= -5.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723812. 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) = -231.503841939 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027155266 -0.033572111 -0.029770780 2 6 -0.022753060 0.039789980 0.043899409 3 6 -0.007705815 -0.033993482 0.048716587 4 6 0.012778042 0.054760379 -0.029980388 5 6 0.023314166 -0.079762626 -0.045819747 6 6 0.015102056 0.059822249 0.017937459 7 1 -0.005668234 0.016137704 0.002105466 8 1 0.027088637 0.005200315 -0.011152284 9 1 -0.024869390 -0.008830057 0.009633391 10 1 -0.007853160 0.008787485 0.023012651 11 1 0.004478927 -0.017723542 -0.007918130 12 1 0.012555828 -0.009432402 -0.017067127 13 1 -0.006883220 0.018169511 0.002976308 14 1 0.018864481 -0.009382755 -0.006510258 15 1 -0.022181295 0.009942875 -0.000385576 16 1 0.010887305 -0.019913524 0.000323018 ------------------------------------------------------------------- Cartesian Forces: Max 0.079762626 RMS 0.026265917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045918589 RMS 0.011986350 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00421 0.00955 0.01232 0.01601 0.01621 Eigenvalues --- 0.01989 0.02128 0.02355 0.02415 0.02475 Eigenvalues --- 0.02680 0.02812 0.03299 0.03655 0.06252 Eigenvalues --- 0.06642 0.09851 0.10412 0.11179 0.11278 Eigenvalues --- 0.11831 0.12447 0.13724 0.13858 0.14656 Eigenvalues --- 0.14774 0.17635 0.21552 0.34435 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34445 0.34598 0.34598 0.35687 0.37378 Eigenvalues --- 0.38995 0.390051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D24 D30 D25 D22 1 0.24553 0.24200 0.23829 0.23789 0.23436 D26 D28 D23 D29 D12 1 0.23374 0.23066 0.23020 0.22650 0.20989 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03258 0.03258 -0.01953 0.02415 2 R2 -0.65282 -0.65282 0.00020 0.00955 3 R3 0.00197 0.00197 -0.00988 0.01232 4 R4 0.00156 0.00156 0.01631 0.01601 5 R5 -0.03863 -0.03863 -0.00229 0.01621 6 R6 0.00013 0.00013 -0.00506 0.01989 7 R7 0.65666 0.65666 0.00154 0.02128 8 R8 -0.00158 -0.00158 0.00361 0.02355 9 R9 -0.00105 -0.00105 -0.00016 0.00421 10 R10 -0.04162 -0.04162 0.00055 0.02475 11 R11 -0.00103 -0.00103 -0.00105 0.02680 12 R12 -0.00162 -0.00162 -0.00331 0.02812 13 R13 0.03557 0.03557 -0.00318 0.03299 14 R14 0.00019 0.00019 0.00243 0.03655 15 R15 0.00158 0.00158 0.02136 0.06252 16 R16 0.00193 0.00193 0.00383 0.06642 17 A1 0.08965 0.08965 0.01069 0.09851 18 A2 0.01249 0.01249 0.00542 0.10412 19 A3 0.00217 0.00217 0.00945 0.11179 20 A4 -0.01327 -0.01327 0.01196 0.11278 21 A5 -0.00247 -0.00247 0.00335 0.11831 22 A6 -0.01953 -0.01953 -0.00305 0.12447 23 A7 -0.01478 -0.01478 -0.00438 0.13724 24 A8 0.02247 0.02247 -0.00605 0.13858 25 A9 -0.00122 -0.00122 0.00049 0.14656 26 A10 -0.07027 -0.07027 0.00202 0.14774 27 A11 -0.00911 -0.00911 0.00190 0.17635 28 A12 -0.00495 -0.00495 0.00824 0.21552 29 A13 0.01958 0.01958 -0.01112 0.34435 30 A14 0.01041 0.01041 -0.00219 0.34436 31 A15 0.01265 0.01265 -0.00019 0.34437 32 A16 -0.07280 -0.07280 -0.00265 0.34437 33 A17 0.01221 0.01221 -0.00326 0.34441 34 A18 0.01895 0.01895 0.00065 0.34441 35 A19 -0.01131 -0.01131 -0.00037 0.34441 36 A20 -0.00106 -0.00106 -0.01664 0.34445 37 A21 0.01135 0.01135 -0.00538 0.34598 38 A22 -0.00985 -0.00985 -0.00533 0.34598 39 A23 -0.00304 -0.00304 -0.03284 0.35687 40 A24 0.01931 0.01931 0.00825 0.37378 41 A25 0.08834 0.08834 -0.00079 0.38995 42 A26 -0.00601 -0.00601 0.00036 0.39005 43 A27 -0.01388 -0.01388 0.000001000.00000 44 A28 0.00210 0.00210 0.000001000.00000 45 A29 0.00938 0.00938 0.000001000.00000 46 A30 -0.01715 -0.01715 0.000001000.00000 47 D1 0.08037 0.08037 0.000001000.00000 48 D2 0.06277 0.06277 0.000001000.00000 49 D3 0.07383 0.07383 0.000001000.00000 50 D4 0.05623 0.05623 0.000001000.00000 51 D5 -0.00991 -0.00991 0.000001000.00000 52 D6 -0.02750 -0.02750 0.000001000.00000 53 D7 -0.00166 -0.00166 0.000001000.00000 54 D8 0.03835 0.03835 0.000001000.00000 55 D9 0.07704 0.07704 0.000001000.00000 56 D10 -0.07708 -0.07708 0.000001000.00000 57 D11 -0.03707 -0.03707 0.000001000.00000 58 D12 0.00161 0.00161 0.000001000.00000 59 D13 -0.04062 -0.04062 0.000001000.00000 60 D14 -0.00060 -0.00060 0.000001000.00000 61 D15 0.03808 0.03808 0.000001000.00000 62 D16 0.05890 0.05890 0.000001000.00000 63 D17 0.02700 0.02700 0.000001000.00000 64 D18 -0.01043 -0.01043 0.000001000.00000 65 D19 0.08169 0.08169 0.000001000.00000 66 D20 0.04978 0.04978 0.000001000.00000 67 D21 0.01235 0.01235 0.000001000.00000 68 D22 0.00303 0.00303 0.000001000.00000 69 D23 0.03410 0.03410 0.000001000.00000 70 D24 0.08045 0.08045 0.000001000.00000 71 D25 -0.07573 -0.07573 0.000001000.00000 72 D26 -0.04467 -0.04467 0.000001000.00000 73 D27 0.00168 0.00168 0.000001000.00000 74 D28 -0.03218 -0.03218 0.000001000.00000 75 D29 -0.00112 -0.00112 0.000001000.00000 76 D30 0.04523 0.04523 0.000001000.00000 77 D31 -0.06449 -0.06449 0.000001000.00000 78 D32 -0.08553 -0.08553 0.000001000.00000 79 D33 0.00928 0.00928 0.000001000.00000 80 D34 -0.01175 -0.01175 0.000001000.00000 81 D35 -0.03067 -0.03067 0.000001000.00000 82 D36 -0.05171 -0.05171 0.000001000.00000 83 D37 -0.08693 -0.08693 0.000001000.00000 84 D38 0.01214 0.01214 0.000001000.00000 85 D39 -0.07187 -0.07187 0.000001000.00000 86 D40 -0.07100 -0.07100 0.000001000.00000 87 D41 0.02807 0.02807 0.000001000.00000 88 D42 -0.05594 -0.05594 0.000001000.00000 RFO step: Lambda0=3.502966141D-02 Lambda=-2.42297556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.174 Iteration 1 RMS(Cart)= 0.04133123 RMS(Int)= 0.00422473 Iteration 2 RMS(Cart)= 0.00640704 RMS(Int)= 0.00023425 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00023421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74526 -0.04592 0.00000 -0.00209 -0.00207 2.74319 R2 6.42145 -0.01107 0.00000 -0.24105 -0.24082 6.18063 R3 2.06234 -0.01319 0.00000 -0.00248 -0.00248 2.05986 R4 2.06020 -0.01692 0.00000 -0.00348 -0.00348 2.05672 R5 2.68182 -0.01840 0.00000 -0.01806 -0.01777 2.66405 R6 2.05976 -0.00874 0.00000 -0.00203 -0.00203 2.05772 R7 7.65494 -0.03775 0.00000 0.16363 0.16324 7.81818 R8 2.05926 -0.01169 0.00000 -0.00324 -0.00324 2.05602 R9 2.05800 -0.01552 0.00000 -0.00396 -0.00396 2.05404 R10 2.67808 -0.01637 0.00000 -0.01855 -0.01825 2.65983 R11 2.05743 -0.01681 0.00000 -0.00424 -0.00424 2.05319 R12 2.06035 -0.00930 0.00000 -0.00273 -0.00273 2.05762 R13 2.74813 -0.04280 0.00000 -0.00035 -0.00036 2.74776 R14 2.05830 -0.01198 0.00000 -0.00274 -0.00274 2.05557 R15 2.05965 -0.01814 0.00000 -0.00375 -0.00375 2.05590 R16 2.06341 -0.01086 0.00000 -0.00198 -0.00198 2.06144 A1 1.03080 0.00316 0.00000 0.02550 0.02589 1.05669 A2 1.96549 0.00619 0.00000 0.01161 0.01144 1.97694 A3 2.22095 -0.00433 0.00000 -0.00589 -0.00630 2.21465 A4 2.15591 0.00638 0.00000 0.00108 0.00042 2.15634 A5 1.61920 -0.00136 0.00000 0.00330 0.00367 1.62287 A6 2.09471 -0.00248 0.00000 -0.00796 -0.00803 2.08668 A7 2.26701 0.00503 0.00000 -0.00851 -0.00825 2.25875 A8 1.97204 -0.00222 0.00000 0.01038 0.01008 1.98213 A9 1.94937 0.00175 0.00000 0.00548 0.00544 1.95482 A10 0.88301 0.00325 0.00000 -0.02349 -0.02331 0.85971 A11 1.94404 0.00840 0.00000 0.00566 0.00579 1.94983 A12 2.21365 -0.00289 0.00000 -0.00696 -0.00698 2.20667 A13 2.18241 0.00450 0.00000 0.01012 0.01020 2.19261 A14 1.63381 0.00163 0.00000 0.00718 0.00690 1.64071 A15 2.12469 -0.00507 0.00000 0.00131 0.00120 2.12589 A16 0.88690 -0.00152 0.00000 -0.02601 -0.02584 0.86106 A17 1.66158 -0.00156 0.00000 0.00580 0.00548 1.66706 A18 2.20424 0.00628 0.00000 0.00977 0.00990 2.21414 A19 2.28970 -0.01244 0.00000 -0.01404 -0.01402 2.27568 A20 1.89428 0.01657 0.00000 0.01270 0.01277 1.90705 A21 2.09882 -0.00389 0.00000 0.00130 0.00120 2.10002 A22 2.14912 0.01715 0.00000 0.00118 0.00149 2.15061 A23 2.01411 -0.00388 0.00000 0.00043 0.00035 2.01446 A24 2.03575 -0.00794 0.00000 0.00504 0.00471 2.04046 A25 1.03823 0.00234 0.00000 0.02526 0.02572 1.06394 A26 1.64112 -0.00494 0.00000 0.00002 0.00049 1.64161 A27 2.17698 0.00656 0.00000 0.00023 -0.00048 2.17650 A28 2.30304 -0.01372 0.00000 -0.01161 -0.01206 2.29099 A29 1.90472 0.01399 0.00000 0.01595 0.01585 1.92058 A30 2.07253 -0.00098 0.00000 -0.00696 -0.00704 2.06549 D1 1.14061 0.00036 0.00000 0.02386 0.02419 1.16481 D2 -1.50159 -0.01102 0.00000 0.00321 0.00346 -1.49813 D3 -3.10740 0.00554 0.00000 0.02400 0.02438 -3.08303 D4 0.53358 -0.00584 0.00000 0.00335 0.00364 0.53722 D5 -0.03501 -0.00506 0.00000 -0.01445 -0.01432 -0.04933 D6 -2.67721 -0.01644 0.00000 -0.03510 -0.03506 -2.71227 D7 -3.06317 -0.00738 0.00000 -0.00608 -0.00608 -3.06925 D8 0.82146 0.00751 0.00000 0.02236 0.02237 0.84383 D9 -1.43800 0.00924 0.00000 0.03183 0.03195 -1.40605 D10 1.50810 -0.01403 0.00000 -0.03555 -0.03569 1.47241 D11 -0.89046 0.00085 0.00000 -0.00711 -0.00724 -0.89770 D12 3.13326 0.00259 0.00000 0.00236 0.00234 3.13561 D13 -0.74798 -0.01333 0.00000 -0.02846 -0.02846 -0.77644 D14 3.13664 0.00155 0.00000 -0.00002 0.00000 3.13663 D15 0.87718 0.00329 0.00000 0.00944 0.00958 0.88676 D16 -1.01481 -0.00706 0.00000 0.01858 0.01896 -0.99585 D17 -3.08210 -0.00682 0.00000 0.00957 0.00969 -3.07241 D18 0.01666 0.00450 0.00000 0.00983 0.00996 0.02662 D19 1.63244 0.00330 0.00000 0.04018 0.04056 1.67300 D20 -0.43485 0.00354 0.00000 0.03116 0.03129 -0.40357 D21 2.66391 0.01486 0.00000 0.03142 0.03156 2.69547 D22 3.06348 0.00596 0.00000 0.00511 0.00508 3.06856 D23 -0.75594 -0.01019 0.00000 -0.00103 -0.00081 -0.75675 D24 1.58263 -0.01249 0.00000 0.01549 0.01572 1.59835 D25 -1.64870 0.01691 0.00000 -0.01135 -0.01162 -1.66032 D26 0.81506 0.00075 0.00000 -0.01749 -0.01751 0.79755 D27 -3.12955 -0.00155 0.00000 -0.00097 -0.00098 -3.13053 D28 0.68082 0.01468 0.00000 0.00551 0.00528 0.68609 D29 -3.13861 -0.00148 0.00000 -0.00063 -0.00061 -3.13922 D30 -0.80004 -0.00377 0.00000 0.01590 0.01592 -0.78412 D31 1.01270 0.01000 0.00000 -0.02066 -0.02097 0.99173 D32 -1.68414 -0.00086 0.00000 -0.03849 -0.03880 -1.72294 D33 0.03377 -0.00388 0.00000 -0.01294 -0.01309 0.02068 D34 -2.66306 -0.01474 0.00000 -0.03078 -0.03092 -2.69399 D35 -3.13855 0.00585 0.00000 -0.01452 -0.01466 3.12997 D36 0.44780 -0.00501 0.00000 -0.03236 -0.03249 0.41530 D37 -1.15176 -0.00496 0.00000 -0.02669 -0.02690 -1.17866 D38 -0.01458 0.00414 0.00000 0.01763 0.01746 0.00289 D39 3.04219 -0.00601 0.00000 -0.02089 -0.02130 3.02089 D40 1.54001 0.00708 0.00000 -0.00974 -0.00986 1.53015 D41 2.67719 0.01618 0.00000 0.03458 0.03451 2.71170 D42 -0.54923 0.00602 0.00000 -0.00394 -0.00425 -0.55348 Item Value Threshold Converged? Maximum Force 0.045919 0.000450 NO RMS Force 0.011986 0.000300 NO Maximum Displacement 0.120876 0.001800 NO RMS Displacement 0.044988 0.001200 NO Predicted change in Energy=-8.904850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259600 -0.874420 0.426038 2 6 0 1.800925 -1.345109 -0.868297 3 6 0 1.052672 -0.668566 -1.853085 4 6 0 0.211101 -1.436542 2.124155 5 6 0 -0.500756 -0.695020 1.162633 6 6 0 -0.945491 -1.252790 -0.104402 7 1 0 2.872507 -1.603010 0.956764 8 1 0 1.652543 -2.422966 -0.912031 9 1 0 -0.355478 0.382261 1.202374 10 1 0 -0.836400 -2.249119 -0.527526 11 1 0 -1.577462 -0.534119 -0.627959 12 1 0 2.130857 0.123224 0.841586 13 1 0 0.807275 -1.319154 -2.689897 14 1 0 0.705953 0.360559 -1.806716 15 1 0 0.553441 -2.467542 2.106142 16 1 0 0.438450 -0.796611 2.975266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451631 0.000000 3 C 2.587171 1.409752 0.000000 4 C 2.719546 3.389789 4.137205 0.000000 5 C 2.862572 3.137678 3.392401 1.407523 0.000000 6 C 3.270648 2.852167 2.718797 2.517526 1.454054 7 H 1.090030 2.132052 3.475663 2.910944 3.499389 8 H 2.134699 1.088901 2.079266 3.502743 3.453509 9 H 3.003428 3.452761 3.524620 2.116303 1.087759 10 H 3.519132 2.808708 2.797113 2.964616 2.320456 11 H 3.993716 3.482667 2.904585 3.404036 2.095568 12 H 1.088370 2.277841 3.008432 2.786273 2.774524 13 H 3.466423 2.075149 1.087998 4.852247 4.116124 14 H 2.987337 2.233584 1.086951 4.350425 3.374526 15 H 2.876068 3.415166 4.377331 1.086500 2.267901 16 H 3.133880 4.114628 4.868945 1.088847 2.044032 6 7 8 9 10 6 C 0.000000 7 H 3.978169 0.000000 8 H 2.961648 2.377611 0.000000 9 H 2.174665 3.797566 4.046252 0.000000 10 H 1.087937 4.046796 2.524461 3.185592 0.000000 11 H 1.090866 4.843150 3.752516 2.383929 1.870958 12 H 3.500318 1.882337 3.128425 2.525694 4.038204 13 H 3.124320 4.200463 2.256920 4.404155 2.870949 14 H 2.868455 4.023229 3.073192 3.190882 3.290227 15 H 2.934097 2.728838 3.212380 3.124790 2.985896 16 H 3.407014 3.263321 4.385217 2.272269 4.000571 11 12 13 14 15 11 H 0.000000 12 H 4.042685 0.000000 13 H 3.248822 4.037784 0.000000 14 H 2.721011 3.016651 1.900450 0.000000 15 H 3.969154 3.286247 4.938140 4.830308 0.000000 16 H 4.137153 2.874531 5.701154 4.927266 1.886958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503446 1.549180 0.246800 2 6 0 -1.417728 0.582188 -0.333069 3 6 0 -1.981922 -0.573919 0.243561 4 6 0 1.970952 0.539731 -0.257476 5 6 0 1.407450 -0.577596 0.386859 6 6 0 0.515347 -1.514230 -0.277327 7 1 0 -0.277371 2.381557 -0.419687 8 1 0 -1.334543 0.499121 -1.415606 9 1 0 1.322176 -0.499068 1.468423 10 1 0 0.139758 -1.546722 -1.297858 11 1 0 0.304874 -2.359638 0.379160 12 1 0 -0.125628 1.560688 1.267423 13 1 0 -2.579169 -1.131645 -0.474756 14 1 0 -1.833188 -0.926154 1.261043 15 1 0 1.849477 0.901116 -1.274887 16 1 0 2.589696 1.088623 0.450663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929830 2.6576075 1.9096394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7851547086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 -0.001356 0.000941 0.030569 Ang= -3.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723882. 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) = -231.504635340 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017815275 -0.033277846 -0.029878923 2 6 -0.017526767 0.036880281 0.048319392 3 6 -0.011699655 -0.031522124 0.046861717 4 6 0.015743731 0.050238461 -0.029346963 5 6 0.018487821 -0.073847801 -0.049344925 6 6 0.007080639 0.057890791 0.017888122 7 1 -0.005016693 0.015003604 0.001060976 8 1 0.026513808 0.005006149 -0.009145877 9 1 -0.024508482 -0.008003830 0.007835674 10 1 -0.007427517 0.008232413 0.021539149 11 1 0.004157057 -0.016625135 -0.006111713 12 1 0.011680062 -0.008928636 -0.015894793 13 1 -0.006824038 0.017661618 0.001880506 14 1 0.017309252 -0.008582078 -0.006108544 15 1 -0.020286193 0.009057800 -0.000387885 16 1 0.010132249 -0.019183666 0.000834087 ------------------------------------------------------------------- Cartesian Forces: Max 0.073847801 RMS 0.025060143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047539618 RMS 0.011622613 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 --- 0.00416 0.00728 0.00963 0.01596 0.01614 Eigenvalues --- 0.01941 0.02071 0.02338 0.02507 0.02537 Eigenvalues --- 0.02740 0.02958 0.03386 0.03746 0.06377 Eigenvalues --- 0.06578 0.09608 0.10412 0.11182 0.11322 Eigenvalues --- 0.11733 0.12335 0.13795 0.13923 0.14754 Eigenvalues --- 0.14845 0.17637 0.21397 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34448 0.34597 0.34598 0.35546 0.37688 Eigenvalues --- 0.38999 0.390041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D25 D24 D26 D22 1 0.24677 0.24488 0.24083 0.23941 0.23894 D30 D28 D23 D29 D10 1 0.23653 0.23464 0.23347 0.22917 0.20478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03147 0.00042 0.00261 0.00416 2 R2 -0.64667 -0.00179 -0.02412 0.00728 3 R3 0.00218 0.00002 -0.00186 0.00963 4 R4 0.00184 -0.00002 0.03316 0.01596 5 R5 -0.03874 -0.00086 -0.00566 0.01614 6 R6 0.00028 0.00010 -0.01001 0.01941 7 R7 0.65598 -0.09975 0.00352 0.02071 8 R8 -0.00138 -0.00003 0.00296 0.02338 9 R9 -0.00078 -0.00011 -0.00867 0.02507 10 R10 -0.04144 -0.00043 -0.00172 0.02537 11 R11 -0.00074 -0.00017 -0.00709 0.02740 12 R12 -0.00146 0.00010 0.00896 0.02958 13 R13 0.03401 0.00007 -0.00807 0.03386 14 R14 0.00039 -0.00005 0.00712 0.03746 15 R15 0.00188 -0.00007 0.03221 0.06377 16 R16 0.00210 0.00016 0.01980 0.06578 17 A1 0.09398 -0.01475 0.02087 0.09608 18 A2 0.01143 -0.00459 0.00962 0.10412 19 A3 0.00083 0.00286 0.01481 0.11182 20 A4 -0.01487 -0.00838 0.02458 0.11322 21 A5 0.00053 0.01017 0.00702 0.11733 22 A6 -0.02053 0.00288 -0.00935 0.12335 23 A7 -0.01884 -0.00073 -0.00932 0.13795 24 A8 0.02405 -0.00453 -0.01162 0.13923 25 A9 0.00297 0.00182 0.00163 0.14754 26 A10 -0.06800 0.00832 0.00552 0.14845 27 A11 -0.00791 0.00249 0.00518 0.17637 28 A12 -0.00449 -0.00030 0.01641 0.21397 29 A13 0.02250 0.00446 -0.01970 0.34436 30 A14 0.01006 -0.00975 -0.00052 0.34437 31 A15 0.01122 -0.00229 -0.00516 0.34437 32 A16 -0.07049 -0.00534 -0.00447 0.34437 33 A17 0.01132 0.00930 -0.00346 0.34441 34 A18 0.02160 -0.00755 -0.00077 0.34441 35 A19 -0.01132 0.00079 -0.00614 0.34442 36 A20 0.00012 -0.00287 -0.03101 0.34448 37 A21 0.01027 0.00215 -0.01185 0.34597 38 A22 -0.01271 -0.00245 -0.00758 0.34598 39 A23 0.00051 -0.00467 -0.06231 0.35546 40 A24 0.02021 0.00265 0.02670 0.37688 41 A25 0.09188 -0.00079 0.00282 0.38999 42 A26 -0.00280 -0.01202 0.00087 0.39004 43 A27 -0.01560 0.00754 0.000001000.00000 44 A28 -0.00027 0.00104 0.000001000.00000 45 A29 0.00941 0.00199 0.000001000.00000 46 A30 -0.01814 -0.00163 0.000001000.00000 47 D1 0.08642 0.06714 0.000001000.00000 48 D2 0.06251 0.07572 0.000001000.00000 49 D3 0.08294 0.05637 0.000001000.00000 50 D4 0.05903 0.06495 0.000001000.00000 51 D5 -0.00871 0.06901 0.000001000.00000 52 D6 -0.03261 0.07759 0.000001000.00000 53 D7 -0.00225 0.19423 0.000001000.00000 54 D8 0.03916 0.18388 0.000001000.00000 55 D9 0.07697 0.19261 0.000001000.00000 56 D10 -0.07784 0.20478 0.000001000.00000 57 D11 -0.03643 0.19443 0.000001000.00000 58 D12 0.00138 0.20316 0.000001000.00000 59 D13 -0.04182 0.19686 0.000001000.00000 60 D14 -0.00041 0.18651 0.000001000.00000 61 D15 0.03740 0.19524 0.000001000.00000 62 D16 0.05807 0.08235 0.000001000.00000 63 D17 0.02084 0.07855 0.000001000.00000 64 D18 -0.01067 0.07568 0.000001000.00000 65 D19 0.08638 0.07251 0.000001000.00000 66 D20 0.04915 0.06871 0.000001000.00000 67 D21 0.01764 0.06584 0.000001000.00000 68 D22 0.00354 0.23894 0.000001000.00000 69 D23 0.03495 0.23347 0.000001000.00000 70 D24 0.08286 0.24083 0.000001000.00000 71 D25 -0.07775 0.24488 0.000001000.00000 72 D26 -0.04634 0.23941 0.000001000.00000 73 D27 0.00157 0.24677 0.000001000.00000 74 D28 -0.03248 0.23464 0.000001000.00000 75 D29 -0.00106 0.22917 0.000001000.00000 76 D30 0.04684 0.23653 0.000001000.00000 77 D31 -0.06305 0.07617 0.000001000.00000 78 D32 -0.08913 0.08724 0.000001000.00000 79 D33 0.00901 0.06668 0.000001000.00000 80 D34 -0.01707 0.07776 0.000001000.00000 81 D35 -0.02515 0.06916 0.000001000.00000 82 D36 -0.05123 0.08024 0.000001000.00000 83 D37 -0.09240 0.09696 0.000001000.00000 84 D38 0.01132 0.07531 0.000001000.00000 85 D39 -0.08017 0.08924 0.000001000.00000 86 D40 -0.07055 0.08407 0.000001000.00000 87 D41 0.03317 0.06242 0.000001000.00000 88 D42 -0.05831 0.07635 0.000001000.00000 RFO step: Lambda0=5.420898758D-03 Lambda=-6.42053983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.12588802 RMS(Int)= 0.04864560 Iteration 2 RMS(Cart)= 0.06268628 RMS(Int)= 0.00388469 Iteration 3 RMS(Cart)= 0.00217018 RMS(Int)= 0.00354082 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00354082 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00354082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74319 -0.04754 0.00000 -0.08146 -0.07460 2.66858 R2 6.18063 -0.00269 0.00000 0.00067 -0.00475 6.17588 R3 2.05986 -0.01233 0.00000 -0.01989 -0.01989 2.03997 R4 2.05672 -0.01563 0.00000 -0.02523 -0.02523 2.03149 R5 2.66405 -0.01155 0.00000 -0.02578 -0.01912 2.64492 R6 2.05772 -0.00820 0.00000 -0.01323 -0.01323 2.04450 R7 7.81818 -0.03927 0.00000 -0.15221 -0.15690 7.66128 R8 2.05602 -0.01047 0.00000 -0.01697 -0.01697 2.03905 R9 2.05404 -0.01391 0.00000 -0.02256 -0.02256 2.03148 R10 2.65983 -0.01013 0.00000 -0.02299 -0.01761 2.64223 R11 2.05319 -0.01498 0.00000 -0.02429 -0.02429 2.02890 R12 2.05762 -0.00851 0.00000 -0.01379 -0.01379 2.04384 R13 2.74776 -0.04429 0.00000 -0.07658 -0.06940 2.67837 R14 2.05557 -0.01091 0.00000 -0.01761 -0.01761 2.03795 R15 2.05590 -0.01666 0.00000 -0.02691 -0.02691 2.02899 R16 2.06144 -0.01043 0.00000 -0.01678 -0.01678 2.04466 A1 1.05669 0.00289 0.00000 -0.00491 0.00310 1.05979 A2 1.97694 0.00567 0.00000 0.04196 0.03838 2.01532 A3 2.21465 -0.00456 0.00000 -0.03424 -0.03333 2.18132 A4 2.15634 0.00709 0.00000 0.04104 0.03795 2.19429 A5 1.62287 -0.00217 0.00000 0.00115 -0.00099 1.62187 A6 2.08668 -0.00203 0.00000 -0.01286 -0.01201 2.07467 A7 2.25875 0.00470 0.00000 -0.01142 -0.00342 2.25534 A8 1.98213 -0.00258 0.00000 0.01380 0.00966 1.99179 A9 1.95482 0.00202 0.00000 0.02327 0.01897 1.97378 A10 0.85971 0.00342 0.00000 -0.00271 0.00772 0.86743 A11 1.94983 0.00828 0.00000 0.03949 0.03518 1.98502 A12 2.20667 -0.00262 0.00000 -0.02136 -0.01979 2.18688 A13 2.19261 0.00424 0.00000 0.01174 0.00920 2.20181 A14 1.64071 0.00174 0.00000 0.02590 0.02340 1.66411 A15 2.12589 -0.00524 0.00000 -0.01578 -0.01485 2.11104 A16 0.86106 -0.00164 0.00000 0.00522 0.01210 0.87316 A17 1.66706 -0.00115 0.00000 -0.01119 -0.01085 1.65621 A18 2.21414 0.00608 0.00000 0.02947 0.02522 2.23936 A19 2.27568 -0.01151 0.00000 -0.05073 -0.04985 2.22583 A20 1.90705 0.01580 0.00000 0.07076 0.06772 1.97477 A21 2.10002 -0.00405 0.00000 -0.01871 -0.01761 2.08241 A22 2.15061 0.01591 0.00000 0.03375 0.03801 2.18862 A23 2.01446 -0.00316 0.00000 0.01005 0.00680 2.02126 A24 2.04046 -0.00798 0.00000 -0.01770 -0.01997 2.02049 A25 1.06394 0.00300 0.00000 -0.02634 -0.01529 1.04865 A26 1.64161 -0.00551 0.00000 0.02178 0.01802 1.65963 A27 2.17650 0.00686 0.00000 0.01738 0.01561 2.19211 A28 2.29099 -0.01322 0.00000 -0.06354 -0.06222 2.22876 A29 1.92058 0.01261 0.00000 0.06232 0.05810 1.97868 A30 2.06549 -0.00041 0.00000 -0.00452 -0.00359 2.06190 D1 1.16481 -0.00135 0.00000 -0.10599 -0.10271 1.06210 D2 -1.49813 -0.01221 0.00000 -0.17947 -0.17893 -1.67706 D3 -3.08303 0.00513 0.00000 -0.07659 -0.07301 3.12715 D4 0.53722 -0.00573 0.00000 -0.15007 -0.14922 0.38800 D5 -0.04933 -0.00498 0.00000 -0.13299 -0.13272 -0.18205 D6 -2.71227 -0.01584 0.00000 -0.20647 -0.20893 -2.92120 D7 -3.06925 -0.00695 0.00000 -0.29829 -0.29843 2.91550 D8 0.84383 0.00681 0.00000 -0.21634 -0.21603 0.62779 D9 -1.40605 0.00814 0.00000 -0.24202 -0.23935 -1.64541 D10 1.47241 -0.01265 0.00000 -0.33054 -0.33317 1.13924 D11 -0.89770 0.00112 0.00000 -0.24858 -0.25077 -1.14847 D12 3.13561 0.00245 0.00000 -0.27427 -0.27409 2.86151 D13 -0.77644 -0.01225 0.00000 -0.33896 -0.33959 -1.11603 D14 3.13663 0.00151 0.00000 -0.25701 -0.25719 2.87944 D15 0.88676 0.00284 0.00000 -0.28269 -0.28051 0.60624 D16 -0.99585 -0.00778 0.00000 -0.13592 -0.13982 -1.13567 D17 -3.07241 -0.00698 0.00000 -0.12131 -0.12579 3.08499 D18 0.02662 0.00414 0.00000 -0.05884 -0.05909 -0.03247 D19 1.67300 0.00193 0.00000 -0.06523 -0.06618 1.60682 D20 -0.40357 0.00273 0.00000 -0.05062 -0.05215 -0.45571 D21 2.69547 0.01385 0.00000 0.01185 0.01455 2.71002 D22 3.06856 0.00521 0.00000 -0.31170 -0.31017 2.75839 D23 -0.75675 -0.01026 0.00000 -0.38353 -0.38470 -1.14145 D24 1.59835 -0.01241 0.00000 -0.39903 -0.40222 1.19613 D25 -1.66032 0.01650 0.00000 -0.26437 -0.25974 -1.92006 D26 0.79755 0.00103 0.00000 -0.33620 -0.33427 0.46328 D27 -3.13053 -0.00112 0.00000 -0.35170 -0.35180 2.80086 D28 0.68609 0.01407 0.00000 -0.25035 -0.24845 0.43764 D29 -3.13922 -0.00140 0.00000 -0.32218 -0.32298 2.82098 D30 -0.78412 -0.00355 0.00000 -0.33768 -0.34051 -1.12462 D31 0.99173 0.01003 0.00000 -0.07987 -0.07310 0.91863 D32 -1.72294 -0.00010 0.00000 -0.14313 -0.14045 -1.86338 D33 0.02068 -0.00358 0.00000 -0.14726 -0.14513 -0.12444 D34 -2.69399 -0.01371 0.00000 -0.21052 -0.21247 -2.90646 D35 3.12997 0.00573 0.00000 -0.09784 -0.09217 3.03780 D36 0.41530 -0.00440 0.00000 -0.16109 -0.15952 0.25578 D37 -1.17866 -0.00307 0.00000 -0.12895 -0.13123 -1.30989 D38 0.00289 0.00411 0.00000 -0.06320 -0.06281 -0.05992 D39 3.02089 -0.00583 0.00000 -0.11921 -0.12243 2.89846 D40 1.53015 0.00840 0.00000 -0.05835 -0.05789 1.47226 D41 2.71170 0.01558 0.00000 0.00740 0.01054 2.72224 D42 -0.55348 0.00564 0.00000 -0.04861 -0.04909 -0.60257 Item Value Threshold Converged? Maximum Force 0.047540 0.000450 NO RMS Force 0.011623 0.000300 NO Maximum Displacement 0.517543 0.001800 NO RMS Displacement 0.175896 0.001200 NO Predicted change in Energy=-2.902191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270945 -0.725198 0.383517 2 6 0 1.819455 -1.348389 -0.800529 3 6 0 1.011568 -0.831630 -1.819966 4 6 0 0.165238 -1.573377 2.074886 5 6 0 -0.459025 -0.710957 1.168515 6 6 0 -0.940046 -1.075760 -0.113812 7 1 0 2.879672 -1.340328 1.028808 8 1 0 1.802940 -2.429109 -0.752738 9 1 0 -0.274823 0.341025 1.318290 10 1 0 -0.857673 -2.030068 -0.598926 11 1 0 -1.593866 -0.334414 -0.553833 12 1 0 2.178503 0.323331 0.601938 13 1 0 0.864036 -1.512133 -2.644241 14 1 0 0.578572 0.152264 -1.830939 15 1 0 0.279569 -2.637725 1.992366 16 1 0 0.544673 -1.066457 2.951707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412153 0.000000 3 C 2.540216 1.399634 0.000000 4 C 2.830926 3.324916 4.054175 0.000000 5 C 2.840628 3.078137 3.332901 1.398206 0.000000 6 C 3.268133 2.856703 2.603720 2.501934 1.417331 7 H 1.079506 2.114379 3.444430 2.918346 3.400371 8 H 2.100814 1.081903 2.077784 3.377840 3.429249 9 H 2.914030 3.424838 3.588673 2.105000 1.078439 10 H 3.529325 2.769901 2.534020 2.898997 2.241165 11 H 3.996011 3.569281 2.939151 3.397004 2.096696 12 H 1.075019 2.211442 2.925969 3.133737 2.889172 13 H 3.430158 2.083006 1.079018 4.770978 4.114546 14 H 2.921966 2.203066 1.075014 4.290006 3.289147 15 H 3.195580 3.440044 4.281551 1.073647 2.221865 16 H 3.113209 3.972887 4.800209 1.081552 2.076912 6 7 8 9 10 6 C 0.000000 7 H 3.995725 0.000000 8 H 3.124700 2.349192 0.000000 9 H 2.121490 3.586305 4.034836 0.000000 10 H 1.073696 4.134369 2.694764 3.104435 0.000000 11 H 1.081986 4.850686 3.995698 2.387664 1.849123 12 H 3.492148 1.855160 3.090651 2.555832 4.024789 13 H 3.138185 4.193280 2.302210 4.520271 2.723207 14 H 2.600533 3.962455 3.053700 3.268266 2.888466 15 H 2.891917 3.061408 3.146391 3.103978 2.894367 16 H 3.406155 3.037229 4.142822 2.306649 3.937273 11 12 13 14 15 11 H 0.000000 12 H 3.999900 0.000000 13 H 3.434838 3.954040 0.000000 14 H 2.566582 2.916837 1.874345 0.000000 15 H 3.911282 3.782472 4.806941 4.742479 0.000000 16 H 4.171097 3.181560 5.622745 4.935599 1.859973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620539 1.508239 0.382046 2 6 0 -1.390045 0.571472 -0.342179 3 6 0 -1.900926 -0.663771 0.072729 4 6 0 1.934512 0.565471 -0.390639 5 6 0 1.412234 -0.475948 0.382439 6 6 0 0.558402 -1.502659 -0.092598 7 1 0 -0.330062 2.392364 -0.165019 8 1 0 -1.282873 0.647181 -1.416095 9 1 0 1.394756 -0.307011 1.447421 10 1 0 0.147852 -1.611351 -1.078731 11 1 0 0.461503 -2.332598 0.594793 12 1 0 -0.441214 1.471038 1.441350 13 1 0 -2.506137 -1.155943 -0.672768 14 1 0 -1.748240 -1.105618 1.040775 15 1 0 1.862996 0.689583 -1.454688 16 1 0 2.479586 1.295527 0.192172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150301 2.7201132 1.9550596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0205986732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.003228 0.004317 -0.020176 Ang= 2.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723938. 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) = -231.527933795 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009505157 -0.037158266 -0.028924722 2 6 -0.003311325 0.026557559 0.042734630 3 6 -0.016898949 -0.011844167 0.040706598 4 6 0.008062753 0.051874852 -0.029113818 5 6 0.022100440 -0.048909824 -0.018801390 6 6 0.005183559 0.023116647 -0.001722815 7 1 -0.001584701 0.008868351 0.000933662 8 1 0.020221460 0.001962221 -0.009109904 9 1 -0.018259250 -0.000751765 0.009220830 10 1 -0.013034557 -0.003668587 0.016889124 11 1 0.004404702 -0.008429970 -0.008176671 12 1 0.002536229 -0.002747607 -0.005142069 13 1 -0.011772196 0.008872687 0.000190178 14 1 0.018095215 0.002373491 -0.008035890 15 1 -0.008012358 0.003148208 -0.002225583 16 1 0.001774135 -0.013263829 0.000577841 ------------------------------------------------------------------- Cartesian Forces: Max 0.051874852 RMS 0.018748132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043146629 RMS 0.008636592 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 --- 0.00558 0.00778 0.01028 0.01587 0.01594 Eigenvalues --- 0.02005 0.02129 0.02367 0.02517 0.02616 Eigenvalues --- 0.02784 0.02942 0.03381 0.03845 0.06220 Eigenvalues --- 0.06506 0.09280 0.10073 0.10940 0.11076 Eigenvalues --- 0.11683 0.12238 0.13672 0.13767 0.15117 Eigenvalues --- 0.15153 0.17649 0.21434 0.34432 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34473 0.34598 0.34606 0.35404 0.37525 Eigenvalues --- 0.38991 0.393611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D27 D26 D24 D30 1 0.32705 -0.30002 -0.28326 -0.27439 -0.26354 D23 D25 D29 D22 D28 1 -0.25762 -0.24975 -0.24678 -0.22411 -0.21326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03952 -0.03001 -0.01303 0.00558 2 R2 -0.64097 0.06701 -0.01778 0.00778 3 R3 0.00298 -0.00013 0.00371 0.01028 4 R4 0.00286 0.00450 0.00870 0.01587 5 R5 -0.03185 0.02109 0.02799 0.01594 6 R6 0.00082 0.00116 -0.00962 0.02005 7 R7 0.65744 0.32705 0.00204 0.02129 8 R8 -0.00067 0.00075 0.00149 0.02367 9 R9 0.00014 0.00190 0.00646 0.02517 10 R10 -0.04621 -0.02249 0.00515 0.02616 11 R11 0.00025 0.00471 -0.00186 0.02784 12 R12 -0.00088 -0.00249 0.01225 0.02942 13 R13 0.03031 0.01981 0.00634 0.03381 14 R14 0.00111 0.00354 0.00362 0.03845 15 R15 0.00297 0.00311 0.00438 0.06220 16 R16 0.00278 -0.00135 0.03321 0.06506 17 A1 0.09052 0.03136 0.01630 0.09280 18 A2 0.01170 0.03896 0.00093 0.10073 19 A3 -0.00336 -0.01881 0.01301 0.10940 20 A4 -0.01955 -0.00276 -0.01337 0.11076 21 A5 0.00361 -0.03433 -0.00967 0.11683 22 A6 -0.02043 -0.01763 -0.00214 0.12238 23 A7 -0.03204 0.01085 -0.00186 0.13672 24 A8 0.02606 0.00067 -0.00665 0.13767 25 A9 0.01012 0.00204 -0.00590 0.15117 26 A10 -0.06956 0.02387 -0.00655 0.15153 27 A11 -0.00848 -0.02692 -0.01649 0.17649 28 A12 -0.00282 0.02091 0.00282 0.21434 29 A13 0.02319 0.00286 -0.01029 0.34432 30 A14 0.00519 0.02402 -0.00021 0.34437 31 A15 0.01211 0.00456 -0.00066 0.34437 32 A16 -0.07569 -0.03351 -0.00060 0.34437 33 A17 0.01035 -0.00423 0.00151 0.34441 34 A18 0.02245 -0.00421 -0.00029 0.34441 35 A19 -0.00480 -0.04222 0.00028 0.34442 36 A20 -0.00590 0.04802 -0.00992 0.34473 37 A21 0.01144 -0.00521 -0.00140 0.34598 38 A22 0.00106 -0.02123 -0.00493 0.34606 39 A23 -0.00541 0.01489 -0.03226 0.35404 40 A24 0.00983 0.02636 0.01393 0.37525 41 A25 0.09627 0.02532 0.00718 0.38991 42 A26 -0.00102 0.05569 -0.03273 0.39361 43 A27 -0.01919 -0.00707 0.000001000.00000 44 A28 0.00196 -0.01525 0.000001000.00000 45 A29 0.00284 -0.01001 0.000001000.00000 46 A30 -0.01776 0.00620 0.000001000.00000 47 D1 0.08957 -0.00014 0.000001000.00000 48 D2 0.07230 -0.04224 0.000001000.00000 49 D3 0.08385 -0.01069 0.000001000.00000 50 D4 0.06658 -0.05279 0.000001000.00000 51 D5 -0.00262 0.00580 0.000001000.00000 52 D6 -0.01989 -0.03630 0.000001000.00000 53 D7 0.01815 -0.09917 0.000001000.00000 54 D8 0.05198 -0.03274 0.000001000.00000 55 D9 0.09222 -0.09290 0.000001000.00000 56 D10 -0.06128 -0.17045 0.000001000.00000 57 D11 -0.02745 -0.10402 0.000001000.00000 58 D12 0.01280 -0.16418 0.000001000.00000 59 D13 -0.02354 -0.11077 0.000001000.00000 60 D14 0.01029 -0.04434 0.000001000.00000 61 D15 0.05054 -0.10450 0.000001000.00000 62 D16 0.06646 -0.08878 0.000001000.00000 63 D17 0.03296 -0.11316 0.000001000.00000 64 D18 -0.00551 -0.04392 0.000001000.00000 65 D19 0.08667 -0.04732 0.000001000.00000 66 D20 0.05317 -0.07169 0.000001000.00000 67 D21 0.01470 -0.00245 0.000001000.00000 68 D22 0.01042 -0.22411 0.000001000.00000 69 D23 0.04906 -0.25762 0.000001000.00000 70 D24 0.09874 -0.27439 0.000001000.00000 71 D25 -0.07016 -0.24975 0.000001000.00000 72 D26 -0.03151 -0.28326 0.000001000.00000 73 D27 0.01817 -0.30002 0.000001000.00000 74 D28 -0.02594 -0.21326 0.000001000.00000 75 D29 0.01271 -0.24678 0.000001000.00000 76 D30 0.06239 -0.26354 0.000001000.00000 77 D31 -0.06137 0.01956 0.000001000.00000 78 D32 -0.08122 -0.05232 0.000001000.00000 79 D33 0.01648 0.01387 0.000001000.00000 80 D34 -0.00337 -0.05801 0.000001000.00000 81 D35 -0.02697 -0.02020 0.000001000.00000 82 D36 -0.04683 -0.09207 0.000001000.00000 83 D37 -0.08127 -0.18956 0.000001000.00000 84 D38 0.01229 -0.06571 0.000001000.00000 85 D39 -0.07464 -0.18996 0.000001000.00000 86 D40 -0.06419 -0.11979 0.000001000.00000 87 D41 0.02937 0.00407 0.000001000.00000 88 D42 -0.05756 -0.12019 0.000001000.00000 RFO step: Lambda0=1.611659585D-02 Lambda=-4.73703527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.10718391 RMS(Int)= 0.01899874 Iteration 2 RMS(Cart)= 0.02017011 RMS(Int)= 0.00182065 Iteration 3 RMS(Cart)= 0.00041154 RMS(Int)= 0.00177451 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00177451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66858 -0.04315 0.00000 -0.10423 -0.10573 2.56285 R2 6.17588 -0.00028 0.00000 0.07384 0.07526 6.25114 R3 2.03997 -0.00539 0.00000 -0.00922 -0.00922 2.03075 R4 2.03149 -0.00394 0.00000 -0.00227 -0.00227 2.02922 R5 2.64492 0.00710 0.00000 0.02049 0.02061 2.66554 R6 2.04450 -0.00267 0.00000 -0.00323 -0.00323 2.04127 R7 7.66128 -0.03427 0.00000 -0.01164 -0.01243 7.64885 R8 2.03905 -0.00413 0.00000 -0.00642 -0.00642 2.03263 R9 2.03148 -0.00503 0.00000 -0.00700 -0.00700 2.02448 R10 2.64223 -0.02145 0.00000 -0.06361 -0.06239 2.57983 R11 2.02890 -0.00380 0.00000 -0.00224 -0.00224 2.02666 R12 2.04384 -0.00513 0.00000 -0.01104 -0.01104 2.03280 R13 2.67837 -0.00683 0.00000 -0.00143 -0.00235 2.67601 R14 2.03795 -0.00257 0.00000 -0.00101 -0.00101 2.03694 R15 2.02899 -0.00537 0.00000 -0.00620 -0.00620 2.02279 R16 2.04466 -0.00511 0.00000 -0.00967 -0.00967 2.03498 A1 1.05979 -0.00380 0.00000 -0.01210 -0.01230 1.04749 A2 2.01532 0.00967 0.00000 0.08815 0.08706 2.10238 A3 2.18132 -0.00806 0.00000 -0.05926 -0.05865 2.12267 A4 2.19429 0.00584 0.00000 0.02153 0.01928 2.21358 A5 1.62187 -0.00189 0.00000 -0.03013 -0.02914 1.59273 A6 2.07467 -0.00198 0.00000 -0.02619 -0.02589 2.04878 A7 2.25534 -0.00352 0.00000 -0.01687 -0.01483 2.24050 A8 1.99179 0.00049 0.00000 0.01365 0.01068 2.00246 A9 1.97378 0.00499 0.00000 0.03024 0.02854 2.00232 A10 0.86743 0.00812 0.00000 0.04993 0.05194 0.91937 A11 1.98502 0.00139 0.00000 -0.00346 -0.00585 1.97916 A12 2.18688 0.00186 0.00000 0.01107 0.00667 2.19355 A13 2.20181 0.00041 0.00000 0.00671 0.00699 2.20880 A14 1.66411 0.00234 0.00000 0.04624 0.04549 1.70960 A15 2.11104 -0.00350 0.00000 -0.01061 -0.01274 2.09830 A16 0.87316 -0.00681 0.00000 -0.05033 -0.05046 0.82270 A17 1.65621 -0.00057 0.00000 -0.00163 -0.00294 1.65327 A18 2.23936 0.00545 0.00000 0.00883 0.01267 2.25203 A19 2.22583 -0.01265 0.00000 -0.09974 -0.09917 2.12666 A20 1.97477 0.01548 0.00000 0.11637 0.11637 2.09113 A21 2.08241 -0.00289 0.00000 -0.01659 -0.01713 2.06528 A22 2.18862 0.00440 0.00000 -0.01974 -0.02327 2.16535 A23 2.02126 -0.00181 0.00000 0.01847 0.01751 2.03877 A24 2.02049 0.00022 0.00000 0.03691 0.03537 2.05586 A25 1.04865 0.00342 0.00000 -0.00567 -0.00543 1.04322 A26 1.65963 0.00222 0.00000 0.09024 0.09367 1.75330 A27 2.19211 0.00048 0.00000 0.00487 0.00327 2.19538 A28 2.22876 -0.00497 0.00000 -0.05611 -0.06124 2.16752 A29 1.97868 0.00453 0.00000 0.02941 0.02852 2.00721 A30 2.06190 -0.00115 0.00000 0.00008 -0.00633 2.05557 D1 1.06210 -0.00008 0.00000 -0.01921 -0.01691 1.04518 D2 -1.67706 -0.00744 0.00000 -0.11082 -0.10856 -1.78562 D3 3.12715 0.00217 0.00000 -0.03041 -0.02919 3.09797 D4 0.38800 -0.00519 0.00000 -0.12202 -0.12084 0.26716 D5 -0.18205 -0.00045 0.00000 -0.01265 -0.01204 -0.19408 D6 -2.92120 -0.00781 0.00000 -0.10426 -0.10369 -3.02489 D7 2.91550 0.00184 0.00000 -0.08688 -0.08803 2.82747 D8 0.62779 0.01072 0.00000 0.04104 0.04194 0.66973 D9 -1.64541 0.00976 0.00000 -0.05404 -0.05543 -1.70084 D10 1.13924 -0.00594 0.00000 -0.18510 -0.18626 0.95297 D11 -1.14847 0.00294 0.00000 -0.05718 -0.05629 -1.20476 D12 2.86151 0.00198 0.00000 -0.15226 -0.15366 2.70785 D13 -1.11603 -0.00516 0.00000 -0.13342 -0.13439 -1.25042 D14 2.87944 0.00372 0.00000 -0.00550 -0.00441 2.87503 D15 0.60624 0.00276 0.00000 -0.10058 -0.10179 0.50446 D16 -1.13567 -0.00357 0.00000 -0.09153 -0.08910 -1.22477 D17 3.08499 -0.00346 0.00000 -0.10507 -0.10506 2.97992 D18 -0.03247 0.00809 0.00000 0.03785 0.03869 0.00622 D19 1.60682 0.00291 0.00000 -0.00363 -0.00076 1.60606 D20 -0.45571 0.00302 0.00000 -0.01716 -0.01672 -0.47243 D21 2.71002 0.01458 0.00000 0.12575 0.12703 2.83704 D22 2.75839 0.00824 0.00000 -0.17770 -0.17587 2.58252 D23 -1.14145 -0.00504 0.00000 -0.28821 -0.28655 -1.42800 D24 1.19613 -0.00541 0.00000 -0.30806 -0.30551 0.89062 D25 -1.92006 0.01567 0.00000 -0.15331 -0.15344 -2.07350 D26 0.46328 0.00239 0.00000 -0.26382 -0.26412 0.19916 D27 2.80086 0.00203 0.00000 -0.28366 -0.28308 2.51778 D28 0.43764 0.01338 0.00000 -0.11134 -0.11274 0.32490 D29 2.82098 0.00010 0.00000 -0.22185 -0.22342 2.59757 D30 -1.12462 -0.00026 0.00000 -0.24169 -0.24238 -1.36700 D31 0.91863 0.00824 0.00000 0.05215 0.04972 0.96835 D32 -1.86338 -0.00091 0.00000 -0.07319 -0.07443 -1.93781 D33 -0.12444 0.00078 0.00000 -0.01682 -0.01772 -0.14216 D34 -2.90646 -0.00837 0.00000 -0.14217 -0.14187 -3.04833 D35 3.03780 0.00426 0.00000 -0.01968 -0.02242 3.01538 D36 0.25578 -0.00489 0.00000 -0.14503 -0.14657 0.10921 D37 -1.30989 -0.00479 0.00000 -0.18254 -0.18289 -1.49278 D38 -0.05992 0.00634 0.00000 -0.00170 -0.00444 -0.06436 D39 2.89846 -0.00405 0.00000 -0.17491 -0.17383 2.72463 D40 1.47226 0.00399 0.00000 -0.06058 -0.06100 1.41126 D41 2.72224 0.01512 0.00000 0.12026 0.11745 2.83969 D42 -0.60257 0.00472 0.00000 -0.05295 -0.05195 -0.65452 Item Value Threshold Converged? Maximum Force 0.043147 0.000450 NO RMS Force 0.008637 0.000300 NO Maximum Displacement 0.639111 0.001800 NO RMS Displacement 0.118557 0.001200 NO Predicted change in Energy=-1.386705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331463 -0.660240 0.304001 2 6 0 1.856991 -1.330730 -0.775169 3 6 0 0.993282 -0.861971 -1.787047 4 6 0 0.062833 -1.614399 2.079625 5 6 0 -0.402690 -0.707015 1.172056 6 6 0 -0.928661 -1.052336 -0.096567 7 1 0 2.956580 -1.157657 1.022767 8 1 0 1.932761 -2.406183 -0.708256 9 1 0 -0.159544 0.327820 1.350575 10 1 0 -0.958199 -2.049628 -0.484278 11 1 0 -1.602376 -0.328196 -0.522446 12 1 0 2.215466 0.402781 0.402050 13 1 0 0.894807 -1.542891 -2.613857 14 1 0 0.581355 0.125019 -1.849264 15 1 0 -0.058634 -2.670426 1.937384 16 1 0 0.554305 -1.272870 2.973472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356204 0.000000 3 C 2.490764 1.410541 0.000000 4 C 3.034788 3.383684 4.047596 0.000000 5 C 2.869024 3.047436 3.275521 1.365188 0.000000 6 C 3.307961 2.880601 2.566676 2.456581 1.416085 7 H 1.074625 2.114621 3.440498 3.114375 3.392647 8 H 2.057169 1.080193 2.104994 3.449034 3.446314 9 H 2.876924 3.366896 3.548137 2.086428 1.077902 10 H 3.657001 2.920056 2.629831 2.793838 2.203325 11 H 4.033405 3.610563 2.936251 3.346344 2.110472 12 H 1.073816 2.125890 2.808109 3.393685 2.946065 13 H 3.370007 2.086045 1.075622 4.767186 4.088438 14 H 2.883758 2.213625 1.071310 4.327887 3.284662 15 H 3.524393 3.580830 4.271817 1.072464 2.135200 16 H 3.264917 3.968961 4.798342 1.075709 2.116868 6 7 8 9 10 6 C 0.000000 7 H 4.044638 0.000000 8 H 3.224097 2.367164 0.000000 9 H 2.142567 3.467610 4.011396 0.000000 10 H 1.070413 4.288623 2.921463 3.107538 0.000000 11 H 1.076867 4.884646 4.104845 2.453636 1.838409 12 H 3.500217 1.835621 3.033641 2.558513 4.107558 13 H 3.146812 4.198136 2.335366 4.508651 2.868016 14 H 2.595816 3.941512 3.087909 3.290749 2.993744 15 H 2.740825 3.495212 3.321880 3.056796 2.656888 16 H 3.416573 3.096683 4.091414 2.388637 3.853188 11 12 13 14 15 11 H 0.000000 12 H 3.995615 0.000000 13 H 3.476407 3.824326 0.000000 14 H 2.595097 2.795690 1.861392 0.000000 15 H 3.730944 4.119876 4.784786 4.750031 0.000000 16 H 4.214870 3.489910 5.604204 5.021316 1.844542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844596 1.465845 0.373498 2 6 0 -1.417869 0.494554 -0.379656 3 6 0 -1.804391 -0.804053 0.012578 4 6 0 1.963598 0.615115 -0.401258 5 6 0 1.406635 -0.311745 0.432086 6 6 0 0.681165 -1.443752 -0.012382 7 1 0 -0.564007 2.404030 -0.069104 8 1 0 -1.323180 0.634878 -1.446502 9 1 0 1.338831 -0.049188 1.475321 10 1 0 0.453894 -1.647736 -1.038307 11 1 0 0.652114 -2.266911 0.681309 12 1 0 -0.779734 1.384890 1.442292 13 1 0 -2.379340 -1.322437 -0.734199 14 1 0 -1.700154 -1.216882 0.995641 15 1 0 1.994776 0.474415 -1.463995 16 1 0 2.399548 1.509162 0.008348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6758622 2.6548661 1.9440479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4245519813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999098 0.013962 0.013286 -0.037825 Ang= 4.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723871. 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) = -231.544374842 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004578146 -0.008130741 -0.013642066 2 6 0.002576920 0.007324800 0.027293665 3 6 -0.029726321 -0.010094217 0.039024717 4 6 0.003202535 0.026633719 -0.021813498 5 6 0.019589863 -0.029319079 0.005044123 6 6 0.010645647 0.012161232 -0.025774618 7 1 -0.002545857 0.001786728 -0.000249789 8 1 0.011184391 0.001415682 -0.010579063 9 1 -0.012273209 0.000429510 0.002591463 10 1 -0.010842462 -0.003308395 0.012367841 11 1 0.002747584 -0.005037578 -0.008128916 12 1 0.000845330 -0.000268836 0.000680130 13 1 -0.014269629 0.005782225 -0.001126632 14 1 0.017327369 0.004218994 -0.006205962 15 1 -0.000211993 0.000107600 0.000539474 16 1 -0.002828314 -0.003701643 -0.000020869 ------------------------------------------------------------------- Cartesian Forces: Max 0.039024717 RMS 0.013214282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033048626 RMS 0.007703627 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 --- -0.01693 0.00803 0.01088 0.01548 0.01603 Eigenvalues --- 0.02073 0.02189 0.02401 0.02591 0.02759 Eigenvalues --- 0.02924 0.03043 0.03488 0.04304 0.05949 Eigenvalues --- 0.06892 0.08858 0.09820 0.10653 0.10719 Eigenvalues --- 0.11530 0.12101 0.13346 0.13908 0.15422 Eigenvalues --- 0.15563 0.17467 0.21464 0.34430 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34479 0.34598 0.34604 0.35524 0.37239 Eigenvalues --- 0.38974 0.392281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D23 D24 D37 D39 1 0.30220 0.27312 0.26870 0.24623 0.21532 D25 D28 D40 D26 D29 1 0.21309 0.20873 0.19886 0.18401 0.17965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04139 0.02880 -0.01892 -0.01693 2 R2 -0.63530 0.05401 -0.02663 0.00803 3 R3 0.00323 0.00110 -0.00265 0.01088 4 R4 0.00280 -0.00753 0.01012 0.01548 5 R5 -0.02920 -0.04498 0.02229 0.01603 6 R6 0.00087 -0.00065 -0.00945 0.02073 7 R7 0.65018 0.11016 0.00094 0.02189 8 R8 -0.00051 -0.00089 -0.00006 0.02401 9 R9 0.00030 -0.00039 0.00442 0.02591 10 R10 -0.04550 0.02390 -0.00635 0.02759 11 R11 0.00021 -0.00760 0.00919 0.02924 12 R12 -0.00051 0.00364 0.00337 0.03043 13 R13 0.02688 -0.05877 0.00500 0.03488 14 R14 0.00105 -0.00102 0.01386 0.04304 15 R15 0.00305 -0.00537 -0.01996 0.05949 16 R16 0.00306 0.00085 0.01298 0.06892 17 A1 0.09144 0.10741 0.01167 0.08858 18 A2 0.01247 -0.04507 0.00079 0.09820 19 A3 -0.00345 0.01003 0.00173 0.10653 20 A4 -0.02762 -0.01217 0.01038 0.10719 21 A5 0.00814 0.02645 -0.01054 0.11530 22 A6 -0.01978 0.01478 -0.00068 0.12101 23 A7 -0.03731 0.01614 0.00197 0.13346 24 A8 0.02421 -0.02876 -0.00072 0.13908 25 A9 0.01513 0.01005 0.00287 0.15422 26 A10 -0.07424 -0.11417 -0.00379 0.15563 27 A11 -0.00658 0.00760 0.03628 0.17467 28 A12 0.00106 0.00685 0.00657 0.21464 29 A13 0.02670 0.02794 -0.00474 0.34430 30 A14 -0.00214 -0.03852 0.00003 0.34437 31 A15 0.01247 0.00959 0.00024 0.34437 32 A16 -0.07879 0.12474 -0.00016 0.34437 33 A17 0.00369 0.00197 -0.00080 0.34441 34 A18 0.03051 -0.02419 0.00009 0.34441 35 A19 0.00108 0.03780 0.00030 0.34442 36 A20 -0.01249 -0.04854 -0.00261 0.34479 37 A21 0.01204 0.00913 -0.00051 0.34598 38 A22 0.01126 0.02329 -0.00280 0.34604 39 A23 -0.00615 -0.02715 0.00570 0.35524 40 A24 -0.00261 -0.00477 0.00362 0.37239 41 A25 0.09742 -0.04863 0.00401 0.38974 42 A26 0.00777 -0.09479 0.02597 0.39228 43 A27 -0.02661 0.03308 0.000001000.00000 44 A28 -0.00309 0.04918 0.000001000.00000 45 A29 -0.00228 -0.00597 0.000001000.00000 46 A30 -0.01793 0.00999 0.000001000.00000 47 D1 0.09118 0.09039 0.000001000.00000 48 D2 0.07881 0.10010 0.000001000.00000 49 D3 0.08657 0.13001 0.000001000.00000 50 D4 0.07419 0.13972 0.000001000.00000 51 D5 -0.00103 -0.03055 0.000001000.00000 52 D6 -0.01340 -0.02085 0.000001000.00000 53 D7 0.02928 0.17372 0.000001000.00000 54 D8 0.05353 0.05345 0.000001000.00000 55 D9 0.09934 0.12032 0.000001000.00000 56 D10 -0.05242 0.16307 0.000001000.00000 57 D11 -0.02817 0.04280 0.000001000.00000 58 D12 0.01764 0.10967 0.000001000.00000 59 D13 -0.01698 0.12476 0.000001000.00000 60 D14 0.00728 0.00449 0.000001000.00000 61 D15 0.05309 0.07136 0.000001000.00000 62 D16 0.07577 0.13864 0.000001000.00000 63 D17 0.04325 0.11635 0.000001000.00000 64 D18 -0.00539 -0.04903 0.000001000.00000 65 D19 0.08949 0.12319 0.000001000.00000 66 D20 0.05697 0.10090 0.000001000.00000 67 D21 0.00833 -0.06447 0.000001000.00000 68 D22 0.00876 0.30220 0.000001000.00000 69 D23 0.05947 0.27312 0.000001000.00000 70 D24 0.10889 0.26870 0.000001000.00000 71 D25 -0.07193 0.21309 0.000001000.00000 72 D26 -0.02122 0.18401 0.000001000.00000 73 D27 0.02821 0.17959 0.000001000.00000 74 D28 -0.02753 0.20873 0.000001000.00000 75 D29 0.02318 0.17965 0.000001000.00000 76 D30 0.07261 0.17523 0.000001000.00000 77 D31 -0.07256 0.07149 0.000001000.00000 78 D32 -0.08451 0.11573 0.000001000.00000 79 D33 0.01318 -0.02512 0.000001000.00000 80 D34 0.00123 0.01911 0.000001000.00000 81 D35 -0.03436 0.09530 0.000001000.00000 82 D36 -0.04631 0.13953 0.000001000.00000 83 D37 -0.08008 0.24623 0.000001000.00000 84 D38 0.00783 0.04329 0.000001000.00000 85 D39 -0.07068 0.21532 0.000001000.00000 86 D40 -0.06844 0.19886 0.000001000.00000 87 D41 0.01948 -0.00407 0.000001000.00000 88 D42 -0.05904 0.16795 0.000001000.00000 RFO step: Lambda0=1.226042611D-02 Lambda=-4.50852970D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.07182328 RMS(Int)= 0.00867565 Iteration 2 RMS(Cart)= 0.01297025 RMS(Int)= 0.00042090 Iteration 3 RMS(Cart)= 0.00002714 RMS(Int)= 0.00042056 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56285 -0.01570 0.00000 -0.01289 -0.01256 2.55029 R2 6.25114 -0.00268 0.00000 0.00288 0.00266 6.25380 R3 2.03075 -0.00248 0.00000 -0.00368 -0.00368 2.02707 R4 2.02922 -0.00030 0.00000 -0.00419 -0.00419 2.02503 R5 2.66554 0.01372 0.00000 -0.00652 -0.00596 2.65958 R6 2.04127 -0.00128 0.00000 -0.00239 -0.00239 2.03888 R7 7.64885 -0.03305 0.00000 -0.28127 -0.28175 7.36710 R8 2.03263 -0.00149 0.00000 -0.00311 -0.00311 2.02952 R9 2.02448 -0.00242 0.00000 -0.00465 -0.00465 2.01984 R10 2.57983 -0.00848 0.00000 -0.00637 -0.00579 2.57404 R11 2.02666 -0.00015 0.00000 -0.00435 -0.00435 2.02232 R12 2.03280 -0.00248 0.00000 -0.00239 -0.00239 2.03041 R13 2.67601 0.01537 0.00000 -0.00955 -0.00913 2.66689 R14 2.03694 -0.00193 0.00000 -0.00396 -0.00396 2.03298 R15 2.02279 -0.00110 0.00000 -0.00464 -0.00464 2.01815 R16 2.03498 -0.00189 0.00000 -0.00253 -0.00253 2.03245 A1 1.04749 -0.01922 0.00000 -0.03790 -0.03798 1.00951 A2 2.10238 0.01091 0.00000 0.01389 0.01415 2.11653 A3 2.12267 -0.00637 0.00000 -0.01808 -0.01774 2.10493 A4 2.21358 0.00932 0.00000 0.02396 0.02320 2.23677 A5 1.59273 0.00247 0.00000 0.02273 0.02282 1.61555 A6 2.04878 -0.00364 0.00000 0.00095 0.00013 2.04891 A7 2.24050 -0.00578 0.00000 -0.01898 -0.01891 2.22159 A8 2.00246 0.00682 0.00000 0.01300 0.01273 2.01519 A9 2.00232 -0.00048 0.00000 0.01093 0.01105 2.01337 A10 0.91937 0.01270 0.00000 0.00066 0.00176 0.92113 A11 1.97916 -0.00206 0.00000 0.01893 0.01885 1.99801 A12 2.19355 0.00167 0.00000 -0.01170 -0.01186 2.18169 A13 2.20880 -0.00405 0.00000 -0.00051 -0.00028 2.20852 A14 1.70960 0.00206 0.00000 0.00116 0.00041 1.71001 A15 2.09830 -0.00131 0.00000 -0.00753 -0.00737 2.09093 A16 0.82270 -0.01823 0.00000 0.00314 0.00338 0.82608 A17 1.65327 0.00227 0.00000 0.01243 0.01294 1.66620 A18 2.25203 0.00945 0.00000 0.00875 0.00821 2.26024 A19 2.12666 -0.00982 0.00000 -0.01863 -0.01876 2.10790 A20 2.09113 0.01460 0.00000 0.02373 0.02327 2.11441 A21 2.06528 -0.00472 0.00000 -0.00570 -0.00598 2.05930 A22 2.16535 0.00361 0.00000 0.01770 0.01832 2.18367 A23 2.03877 0.00240 0.00000 -0.00372 -0.00412 2.03465 A24 2.05586 -0.00515 0.00000 -0.01180 -0.01204 2.04383 A25 1.04322 0.00517 0.00000 -0.02657 -0.02541 1.01781 A26 1.75330 0.00644 0.00000 -0.00782 -0.00848 1.74482 A27 2.19538 -0.00561 0.00000 0.00659 0.00674 2.20212 A28 2.16752 -0.00288 0.00000 -0.01033 -0.01073 2.15679 A29 2.00721 0.00129 0.00000 0.02310 0.02273 2.02994 A30 2.05557 -0.00113 0.00000 -0.00293 -0.00280 2.05277 D1 1.04518 -0.00654 0.00000 -0.00814 -0.00700 1.03819 D2 -1.78562 -0.00906 0.00000 -0.03062 -0.02967 -1.81529 D3 3.09797 -0.00597 0.00000 0.00236 0.00260 3.10056 D4 0.26716 -0.00849 0.00000 -0.02012 -0.02008 0.24708 D5 -0.19408 0.00101 0.00000 -0.02338 -0.02281 -0.21690 D6 -3.02489 -0.00151 0.00000 -0.04586 -0.04549 -3.07038 D7 2.82747 -0.00190 0.00000 0.06420 0.06411 2.89158 D8 0.66973 0.00604 0.00000 0.06736 0.06707 0.73681 D9 -1.70084 0.00560 0.00000 0.07496 0.07513 -1.62570 D10 0.95297 -0.00106 0.00000 0.07786 0.07807 1.03104 D11 -1.20476 0.00688 0.00000 0.08102 0.08103 -1.12373 D12 2.70785 0.00644 0.00000 0.08862 0.08909 2.79694 D13 -1.25042 -0.00376 0.00000 0.04127 0.04075 -1.20967 D14 2.87503 0.00418 0.00000 0.04443 0.04372 2.91875 D15 0.50446 0.00373 0.00000 0.05203 0.05178 0.55624 D16 -1.22477 -0.00663 0.00000 0.04033 0.04089 -1.18387 D17 2.97992 -0.00373 0.00000 0.05288 0.05286 3.03279 D18 0.00622 0.00806 0.00000 0.05533 0.05579 0.06201 D19 1.60606 -0.00302 0.00000 0.06312 0.06381 1.66987 D20 -0.47243 -0.00013 0.00000 0.07567 0.07577 -0.39666 D21 2.83704 0.01166 0.00000 0.07812 0.07870 2.91575 D22 2.58252 0.00259 0.00000 0.14841 0.14808 2.73060 D23 -1.42800 -0.00263 0.00000 0.10367 0.10331 -1.32469 D24 0.89062 0.00090 0.00000 0.11709 0.11684 1.00745 D25 -2.07350 0.01143 0.00000 0.17648 0.17650 -1.89700 D26 0.19916 0.00622 0.00000 0.13174 0.13173 0.33090 D27 2.51778 0.00975 0.00000 0.14516 0.14526 2.66304 D28 0.32490 0.00781 0.00000 0.16532 0.16496 0.48986 D29 2.59757 0.00260 0.00000 0.12058 0.12019 2.71776 D30 -1.36700 0.00613 0.00000 0.13400 0.13372 -1.23328 D31 0.96835 -0.00370 0.00000 0.01644 0.01689 0.98525 D32 -1.93781 -0.00728 0.00000 0.00736 0.00759 -1.93023 D33 -0.14216 0.00008 0.00000 -0.03443 -0.03392 -0.17608 D34 -3.04833 -0.00350 0.00000 -0.04351 -0.04323 -3.09155 D35 3.01538 -0.00468 0.00000 0.01123 0.01165 3.02703 D36 0.10921 -0.00825 0.00000 0.00214 0.00234 0.11155 D37 -1.49278 -0.01043 0.00000 0.09629 0.09634 -1.39644 D38 -0.06436 0.00448 0.00000 0.07207 0.07247 0.00811 D39 2.72463 -0.00441 0.00000 0.10374 0.10364 2.82827 D40 1.41126 -0.00586 0.00000 0.10651 0.10670 1.51796 D41 2.83969 0.00904 0.00000 0.08229 0.08283 2.92252 D42 -0.65452 0.00016 0.00000 0.11396 0.11400 -0.54052 Item Value Threshold Converged? Maximum Force 0.033049 0.000450 NO RMS Force 0.007704 0.000300 NO Maximum Displacement 0.223349 0.001800 NO RMS Displacement 0.079066 0.001200 NO Predicted change in Energy=-1.825940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321624 -0.720476 0.349376 2 6 0 1.826204 -1.351383 -0.735897 3 6 0 0.959759 -0.820150 -1.709449 4 6 0 0.137641 -1.556667 2.029530 5 6 0 -0.408368 -0.708798 1.113904 6 6 0 -0.930037 -1.094147 -0.139495 7 1 0 2.949182 -1.232332 1.052808 8 1 0 1.899460 -2.427711 -0.720431 9 1 0 -0.247708 0.342577 1.275650 10 1 0 -0.950122 -2.104276 -0.485574 11 1 0 -1.584800 -0.389298 -0.620361 12 1 0 2.233094 0.342696 0.450124 13 1 0 0.776616 -1.470245 -2.544468 14 1 0 0.618617 0.192348 -1.739660 15 1 0 0.058225 -2.617106 1.909477 16 1 0 0.610352 -1.183954 2.919508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349556 0.000000 3 C 2.470500 1.407387 0.000000 4 C 2.879569 3.246687 3.898500 0.000000 5 C 2.835048 2.971194 3.139346 1.362123 0.000000 6 C 3.309370 2.831737 2.472076 2.461409 1.411256 7 H 1.072680 2.115353 3.428959 2.993985 3.398671 8 H 2.058485 1.078929 2.108423 3.380091 3.412553 9 H 2.930791 3.349169 3.423555 2.079412 1.075808 10 H 3.649160 2.887473 2.606625 2.794433 2.190705 11 H 4.038592 3.545971 2.801166 3.369195 2.119847 12 H 1.071598 2.107631 2.763575 3.239294 2.919514 13 H 3.365047 2.094444 1.073975 4.619223 3.920163 14 H 2.845620 2.202025 1.068851 4.182964 3.163794 15 H 3.339775 3.424297 4.139860 1.070164 2.119501 16 H 3.122313 3.855945 4.656359 1.074445 2.126915 6 7 8 9 10 6 C 0.000000 7 H 4.060668 0.000000 8 H 3.181498 2.382273 0.000000 9 H 2.128940 3.570729 4.033505 0.000000 10 H 1.067958 4.281528 2.877479 3.095543 0.000000 11 H 1.075527 4.905833 4.037971 2.432759 1.833612 12 H 3.523856 1.832137 3.025998 2.614550 4.122629 13 H 2.972879 4.209162 2.346195 4.350732 2.760917 14 H 2.571755 3.906293 3.089352 3.140889 3.050927 15 H 2.737582 3.317998 3.215965 3.042212 2.648779 16 H 3.426130 2.992830 4.056832 2.401839 3.857027 11 12 13 14 15 11 H 0.000000 12 H 4.032129 0.000000 13 H 3.232169 3.791525 0.000000 14 H 2.538935 2.724756 1.853886 0.000000 15 H 3.750032 3.952239 4.654998 4.639318 0.000000 16 H 4.240383 3.325929 5.473997 4.858201 1.838187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801092 1.479380 0.339854 2 6 0 -1.372160 0.491300 -0.380480 3 6 0 -1.723563 -0.796088 0.066608 4 6 0 1.870221 0.655897 -0.351432 5 6 0 1.364099 -0.349181 0.416056 6 6 0 0.652174 -1.464908 -0.073800 7 1 0 -0.539103 2.416911 -0.110747 8 1 0 -1.325490 0.611699 -1.451654 9 1 0 1.333502 -0.175664 1.477337 10 1 0 0.448952 -1.627544 -1.109554 11 1 0 0.575341 -2.309303 0.587904 12 1 0 -0.742526 1.412144 1.407735 13 1 0 -2.262893 -1.384794 -0.651702 14 1 0 -1.627170 -1.143165 1.072933 15 1 0 1.890073 0.573348 -1.418223 16 1 0 2.311237 1.527973 0.095132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6147187 2.8761309 2.0334351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1093645254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004644 -0.002425 -0.000167 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724010. 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) = -231.563456364 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004989558 -0.005106677 -0.008907315 2 6 0.005774703 0.002211978 0.017174338 3 6 -0.034935895 -0.015053883 0.039883892 4 6 -0.000545594 0.020768129 -0.022304011 5 6 0.013231134 -0.018461185 0.008312708 6 6 0.019831427 0.013582070 -0.027546324 7 1 -0.001363219 0.000772089 0.000013851 8 1 0.008565892 0.001203204 -0.009253466 9 1 -0.010090073 0.001285510 0.002420583 10 1 -0.010538844 -0.004925563 0.010113951 11 1 0.000227542 -0.005114826 -0.004231090 12 1 0.000268195 0.001453782 0.002864581 13 1 -0.009997979 0.006483280 -0.002090360 14 1 0.015343021 0.005026164 -0.006463865 15 1 0.001685983 -0.002469788 0.000608286 16 1 -0.002445851 -0.001654284 -0.000595760 ------------------------------------------------------------------- Cartesian Forces: Max 0.039883892 RMS 0.012402574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030842382 RMS 0.006979338 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 --- -0.00462 -0.00117 0.01070 0.01385 0.01555 Eigenvalues --- 0.02044 0.02223 0.02386 0.02538 0.02742 Eigenvalues --- 0.02889 0.03072 0.03341 0.04212 0.05688 Eigenvalues --- 0.07053 0.08876 0.09731 0.10485 0.10811 Eigenvalues --- 0.11545 0.12203 0.13392 0.13841 0.15472 Eigenvalues --- 0.15622 0.17076 0.21524 0.34426 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34489 0.34598 0.34608 0.35438 0.37239 Eigenvalues --- 0.38970 0.391351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D24 D22 D4 1 0.38498 0.28003 0.27192 0.26894 0.21186 D37 D3 D26 D29 D7 1 0.18658 0.18342 0.17192 0.17021 0.16963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04089 0.03214 -0.02851 -0.00462 2 R2 -0.63654 0.04844 -0.03623 -0.00117 3 R3 0.00307 0.00106 -0.00191 0.01070 4 R4 0.00265 -0.00461 0.01336 0.01385 5 R5 -0.02912 -0.02891 0.00016 0.01555 6 R6 0.00079 -0.00111 -0.00388 0.02044 7 R7 0.65690 0.38498 -0.00014 0.02223 8 R8 -0.00063 -0.00058 0.00024 0.02386 9 R9 0.00016 0.00186 0.00319 0.02538 10 R10 -0.04265 0.02570 0.00035 0.02742 11 R11 0.00008 -0.00341 0.00560 0.02889 12 R12 -0.00066 0.00192 0.00567 0.03072 13 R13 0.02843 -0.04631 0.00331 0.03341 14 R14 0.00098 0.00073 0.00948 0.04212 15 R15 0.00287 -0.00185 -0.01496 0.05688 16 R16 0.00289 -0.00069 0.00620 0.07053 17 A1 0.08966 0.11198 0.00945 0.08876 18 A2 0.01031 -0.03626 0.00204 0.09731 19 A3 -0.00303 0.00622 0.00660 0.10485 20 A4 -0.02784 -0.00081 0.00390 0.10811 21 A5 0.00803 0.02718 0.00726 0.11545 22 A6 -0.01901 0.00364 -0.00099 0.12203 23 A7 -0.02826 0.02188 0.00091 0.13392 24 A8 0.01895 -0.02900 -0.00134 0.13841 25 A9 0.01092 0.00067 0.00199 0.15472 26 A10 -0.07307 -0.09949 -0.00272 0.15622 27 A11 -0.00867 -0.00712 0.02982 0.17076 28 A12 0.00221 0.02059 0.00482 0.21524 29 A13 0.02614 0.04344 -0.00351 0.34426 30 A14 -0.00357 -0.04714 -0.00016 0.34437 31 A15 0.01372 0.00829 0.00011 0.34437 32 A16 -0.07693 0.09820 -0.00008 0.34437 33 A17 0.00035 -0.00631 0.00012 0.34441 34 A18 0.02869 -0.00493 0.00012 0.34441 35 A19 0.00327 0.04193 -0.00010 0.34442 36 A20 -0.01355 -0.04912 0.00139 0.34489 37 A21 0.01288 0.00263 -0.00076 0.34598 38 A22 0.00889 0.02771 -0.00023 0.34608 39 A23 -0.00540 -0.02530 0.00878 0.35438 40 A24 -0.00162 -0.01205 0.00037 0.37239 41 A25 0.09309 0.00327 0.00559 0.38970 42 A26 0.00779 -0.09811 0.01648 0.39135 43 A27 -0.02600 0.03789 0.000001000.00000 44 A28 -0.00309 0.05293 0.000001000.00000 45 A29 0.00036 -0.02158 0.000001000.00000 46 A30 -0.01762 0.00217 0.000001000.00000 47 D1 0.08813 0.13091 0.000001000.00000 48 D2 0.07850 0.15935 0.000001000.00000 49 D3 0.08140 0.18342 0.000001000.00000 50 D4 0.07177 0.21186 0.000001000.00000 51 D5 -0.00023 0.00436 0.000001000.00000 52 D6 -0.00986 0.03280 0.000001000.00000 53 D7 0.02192 0.16963 0.000001000.00000 54 D8 0.04882 0.04603 0.000001000.00000 55 D9 0.09303 0.12460 0.000001000.00000 56 D10 -0.06033 0.14705 0.000001000.00000 57 D11 -0.03343 0.02345 0.000001000.00000 58 D12 0.01077 0.10202 0.000001000.00000 59 D13 -0.02234 0.11415 0.000001000.00000 60 D14 0.00456 -0.00946 0.000001000.00000 61 D15 0.04877 0.06911 0.000001000.00000 62 D16 0.07397 0.11879 0.000001000.00000 63 D17 0.04347 0.07026 0.000001000.00000 64 D18 -0.00674 -0.07707 0.000001000.00000 65 D19 0.08473 0.08619 0.000001000.00000 66 D20 0.05423 0.03767 0.000001000.00000 67 D21 0.00403 -0.10967 0.000001000.00000 68 D22 0.00185 0.26894 0.000001000.00000 69 D23 0.05172 0.28003 0.000001000.00000 70 D24 0.09893 0.27192 0.000001000.00000 71 D25 -0.07844 0.16083 0.000001000.00000 72 D26 -0.02857 0.17192 0.000001000.00000 73 D27 0.01864 0.16381 0.000001000.00000 74 D28 -0.03506 0.15912 0.000001000.00000 75 D29 0.01481 0.17021 0.000001000.00000 76 D30 0.06203 0.16210 0.000001000.00000 77 D31 -0.07182 0.05443 0.000001000.00000 78 D32 -0.08137 0.10768 0.000001000.00000 79 D33 0.01242 0.01521 0.000001000.00000 80 D34 0.00287 0.06847 0.000001000.00000 81 D35 -0.03857 0.10384 0.000001000.00000 82 D36 -0.04812 0.15710 0.000001000.00000 83 D37 -0.08083 0.18658 0.000001000.00000 84 D38 0.00471 0.01191 0.000001000.00000 85 D39 -0.07114 0.13101 0.000001000.00000 86 D40 -0.07167 0.13156 0.000001000.00000 87 D41 0.01387 -0.04311 0.000001000.00000 88 D42 -0.06198 0.07599 0.000001000.00000 RFO step: Lambda0=2.629155148D-02 Lambda=-4.47848474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.11241331 RMS(Int)= 0.02936207 Iteration 2 RMS(Cart)= 0.03235367 RMS(Int)= 0.00184117 Iteration 3 RMS(Cart)= 0.00065076 RMS(Int)= 0.00176272 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00176272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55029 -0.00634 0.00000 0.02159 0.02263 2.57292 R2 6.25380 -0.00369 0.00000 -0.04717 -0.04833 6.20548 R3 2.02707 -0.00116 0.00000 -0.00197 -0.00197 2.02510 R4 2.02503 0.00169 0.00000 0.00220 0.00220 2.02723 R5 2.65958 0.01305 0.00000 0.00189 0.00432 2.66389 R6 2.03888 -0.00075 0.00000 -0.00349 -0.00349 2.03540 R7 7.36710 -0.03084 0.00000 -0.21996 -0.22156 7.14554 R8 2.02952 -0.00059 0.00000 -0.00249 -0.00249 2.02702 R9 2.01984 0.00005 0.00000 0.00378 0.00378 2.02362 R10 2.57404 -0.00613 0.00000 0.00707 0.00956 2.58360 R11 2.02232 0.00225 0.00000 0.00540 0.00540 2.02772 R12 2.03041 -0.00214 0.00000 -0.00527 -0.00527 2.02513 R13 2.66689 0.01310 0.00000 -0.01900 -0.01784 2.64904 R14 2.03298 0.00011 0.00000 0.00270 0.00270 2.03568 R15 2.01815 0.00158 0.00000 0.00542 0.00542 2.02357 R16 2.03245 -0.00160 0.00000 -0.00609 -0.00609 2.02637 A1 1.00951 -0.01884 0.00000 -0.04339 -0.04240 0.96711 A2 2.11653 0.01000 0.00000 0.01079 0.01085 2.12738 A3 2.10493 -0.00469 0.00000 -0.01013 -0.00928 2.09565 A4 2.23677 0.01026 0.00000 0.07463 0.07061 2.30738 A5 1.61555 0.00134 0.00000 0.03378 0.03426 1.64981 A6 2.04891 -0.00414 0.00000 -0.01427 -0.01831 2.03059 A7 2.22159 -0.00346 0.00000 -0.00233 0.00152 2.22312 A8 2.01519 0.00587 0.00000 0.00469 0.00188 2.01708 A9 2.01337 -0.00221 0.00000 -0.00841 -0.00941 2.00395 A10 0.92113 0.01289 0.00000 0.00739 0.01357 0.93470 A11 1.99801 -0.00211 0.00000 0.00820 0.00605 2.00406 A12 2.18169 0.00146 0.00000 -0.00090 -0.00073 2.18097 A13 2.20852 -0.00285 0.00000 0.04957 0.05072 2.25924 A14 1.71001 0.00165 0.00000 -0.02125 -0.02519 1.68482 A15 2.09093 -0.00126 0.00000 -0.01195 -0.01089 2.08005 A16 0.82608 -0.01652 0.00000 0.01346 0.01411 0.84018 A17 1.66620 0.00110 0.00000 -0.00586 -0.00538 1.66083 A18 2.26024 0.00925 0.00000 0.04191 0.04100 2.30124 A19 2.10790 -0.00695 0.00000 0.01292 0.01354 2.12144 A20 2.11441 0.01151 0.00000 0.00064 -0.00074 2.11367 A21 2.05930 -0.00425 0.00000 -0.01598 -0.01613 2.04317 A22 2.18367 0.00266 0.00000 0.04180 0.04167 2.22535 A23 2.03465 0.00240 0.00000 -0.01470 -0.01515 2.01950 A24 2.04383 -0.00467 0.00000 -0.03498 -0.03483 2.00900 A25 1.01781 0.00666 0.00000 0.03085 0.03270 1.05051 A26 1.74482 0.00455 0.00000 -0.05868 -0.05967 1.68516 A27 2.20212 -0.00317 0.00000 0.06254 0.06340 2.26552 A28 2.15679 -0.00143 0.00000 0.01479 0.01433 2.17112 A29 2.02994 -0.00060 0.00000 -0.00843 -0.00941 2.02053 A30 2.05277 -0.00091 0.00000 -0.01026 -0.00924 2.04353 D1 1.03819 -0.00932 0.00000 -0.00383 0.00053 1.03872 D2 -1.81529 -0.01000 0.00000 0.02319 0.02665 -1.78864 D3 3.10056 -0.00719 0.00000 0.06870 0.06991 -3.11271 D4 0.24708 -0.00788 0.00000 0.09571 0.09604 0.34312 D5 -0.21690 0.00033 0.00000 -0.02529 -0.02254 -0.23944 D6 -3.07038 -0.00036 0.00000 0.00173 0.00358 -3.06680 D7 2.89158 -0.00195 0.00000 0.15985 0.15712 3.04870 D8 0.73681 0.00391 0.00000 0.11172 0.11062 0.84742 D9 -1.62570 0.00295 0.00000 0.13755 0.13765 -1.48805 D10 1.03104 0.00089 0.00000 0.20432 0.20352 1.23456 D11 -1.12373 0.00675 0.00000 0.15619 0.15701 -0.96672 D12 2.79694 0.00578 0.00000 0.18202 0.18405 2.98099 D13 -1.20967 -0.00150 0.00000 0.13913 0.13551 -1.07415 D14 2.91875 0.00436 0.00000 0.09100 0.08901 3.00775 D15 0.55624 0.00340 0.00000 0.11683 0.11605 0.67228 D16 -1.18387 -0.00540 0.00000 0.11544 0.11780 -1.06607 D17 3.03279 -0.00448 0.00000 0.05724 0.05658 3.08937 D18 0.06201 0.00855 0.00000 0.08967 0.09180 0.15381 D19 1.66987 -0.00357 0.00000 0.09028 0.09342 1.76329 D20 -0.39666 -0.00265 0.00000 0.03208 0.03220 -0.36446 D21 2.91575 0.01037 0.00000 0.06452 0.06742 2.98317 D22 2.73060 0.00015 0.00000 0.28835 0.28776 3.01836 D23 -1.32469 -0.00160 0.00000 0.30594 0.30517 -1.01952 D24 1.00745 0.00148 0.00000 0.31184 0.31112 1.31858 D25 -1.89700 0.00789 0.00000 0.27041 0.27128 -1.62572 D26 0.33090 0.00614 0.00000 0.28800 0.28870 0.61960 D27 2.66304 0.00922 0.00000 0.29389 0.29465 2.95769 D28 0.48986 0.00508 0.00000 0.27443 0.27304 0.76290 D29 2.71776 0.00333 0.00000 0.29202 0.29046 3.00821 D30 -1.23328 0.00642 0.00000 0.29792 0.29641 -0.93688 D31 0.98525 -0.00702 0.00000 -0.03721 -0.03536 0.94989 D32 -1.93023 -0.00845 0.00000 0.00971 0.01104 -1.91919 D33 -0.17608 -0.00036 0.00000 -0.02495 -0.02404 -0.20011 D34 -3.09155 -0.00179 0.00000 0.02196 0.02237 -3.06919 D35 3.02703 -0.00610 0.00000 0.02281 0.02382 3.05085 D36 0.11155 -0.00753 0.00000 0.06972 0.07022 0.18177 D37 -1.39644 -0.00681 0.00000 0.22761 0.22740 -1.16905 D38 0.00811 0.00583 0.00000 0.15801 0.15862 0.16673 D39 2.82827 -0.00482 0.00000 0.14185 0.14144 2.96970 D40 1.51796 -0.00454 0.00000 0.18290 0.18345 1.70142 D41 2.92252 0.00809 0.00000 0.11330 0.11467 3.03719 D42 -0.54052 -0.00256 0.00000 0.09714 0.09750 -0.44302 Item Value Threshold Converged? Maximum Force 0.030842 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.537881 0.001800 NO RMS Displacement 0.139277 0.001200 NO Predicted change in Energy=-1.832395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312163 -0.864242 0.409838 2 6 0 1.783824 -1.383495 -0.732527 3 6 0 0.920456 -0.742855 -1.644310 4 6 0 0.222368 -1.427935 2.008255 5 6 0 -0.466261 -0.716317 1.065615 6 6 0 -0.902668 -1.161959 -0.189786 7 1 0 2.983981 -1.424736 1.028639 8 1 0 1.804357 -2.457750 -0.807802 9 1 0 -0.470450 0.352750 1.197971 10 1 0 -0.872614 -2.182231 -0.513528 11 1 0 -1.567255 -0.503015 -0.713197 12 1 0 2.266996 0.192105 0.591251 13 1 0 0.664906 -1.325468 -2.507933 14 1 0 0.668647 0.297762 -1.623385 15 1 0 0.342859 -2.491419 1.931691 16 1 0 0.578429 -0.960118 2.904252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361529 0.000000 3 C 2.484171 1.409671 0.000000 4 C 2.690712 3.154680 3.781256 0.000000 5 C 2.858595 2.956573 3.044238 1.367180 0.000000 6 C 3.283797 2.749706 2.369614 2.483513 1.401813 7 H 1.071638 2.131616 3.444961 2.930216 3.522413 8 H 2.068763 1.077085 2.102830 3.390190 3.420232 9 H 3.137699 3.438476 3.348661 2.075427 1.077237 10 H 3.568263 2.782553 2.562337 2.850848 2.192651 11 H 4.054821 3.464873 2.667058 3.385931 2.102821 12 H 1.072763 2.113849 2.772193 2.968659 2.919066 13 H 3.382243 2.099383 1.072655 4.538975 3.797480 14 H 2.861013 2.205419 1.070854 4.045492 3.089837 15 H 2.973534 3.225203 4.022298 1.073023 2.134421 16 H 3.039264 3.854657 4.566574 1.071654 2.128708 6 7 8 9 10 6 C 0.000000 7 H 4.081624 0.000000 8 H 3.064149 2.414777 0.000000 9 H 2.099292 3.888602 4.134826 0.000000 10 H 1.070826 4.222014 2.707154 3.084979 0.000000 11 H 1.072306 4.959568 3.898424 2.363869 1.828158 12 H 3.534159 1.821963 3.032015 2.808474 4.088418 13 H 2.803182 4.230284 2.338987 4.223645 2.660012 14 H 2.579733 3.919312 3.089961 3.043126 3.123721 15 H 2.796331 2.988117 3.105147 3.047806 2.748102 16 H 3.436198 3.085527 4.186305 2.394820 3.909002 11 12 13 14 15 11 H 0.000000 12 H 4.109289 0.000000 13 H 2.979941 3.804558 0.000000 14 H 2.543411 2.733221 1.848598 0.000000 15 H 3.820696 3.563760 4.601459 4.530368 0.000000 16 H 4.230701 3.086884 5.425191 4.699989 1.829276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690883 1.527698 0.269821 2 6 0 -1.345745 0.508508 -0.351604 3 6 0 -1.671971 -0.753002 0.186300 4 6 0 1.803515 0.668476 -0.258994 5 6 0 1.354215 -0.467795 0.354353 6 6 0 0.551758 -1.475643 -0.198264 7 1 0 -0.510835 2.465194 -0.217102 8 1 0 -1.377449 0.563429 -1.426821 9 1 0 1.425304 -0.477985 1.429194 10 1 0 0.303830 -1.549881 -1.237345 11 1 0 0.444111 -2.363053 0.393984 12 1 0 -0.555919 1.510282 1.333917 13 1 0 -2.237141 -1.388718 -0.467180 14 1 0 -1.559815 -1.029110 1.214850 15 1 0 1.716353 0.805980 -1.319595 16 1 0 2.346224 1.414411 0.286432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476543 3.0882877 2.0945936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9800136967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.010796 -0.012312 0.014748 Ang= -2.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724155. 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) = -231.580553382 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001645563 -0.000086480 -0.013715026 2 6 0.006384106 0.004332327 0.017388026 3 6 -0.030919555 -0.019563424 0.043765077 4 6 -0.000860939 0.009944571 -0.028749632 5 6 0.014931814 -0.005777983 0.011347722 6 6 0.021041382 0.011527152 -0.027015885 7 1 -0.003005116 -0.002250220 0.001030821 8 1 0.009861219 0.000139427 -0.009065556 9 1 -0.009989765 -0.000332668 0.004252749 10 1 -0.008552763 -0.002906422 0.009803806 11 1 -0.003457430 -0.004672209 -0.003777894 12 1 0.000863343 0.000498931 0.001693414 13 1 -0.006876871 0.006459397 -0.002832996 14 1 0.013371619 0.002356277 -0.004642469 15 1 -0.001183373 0.000105384 0.000591621 16 1 0.000037892 0.000225939 -0.000073778 ------------------------------------------------------------------- Cartesian Forces: Max 0.043765077 RMS 0.012307324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032447053 RMS 0.005965748 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 --- -0.00288 0.00169 0.01024 0.01384 0.01566 Eigenvalues --- 0.01991 0.02170 0.02306 0.02472 0.02587 Eigenvalues --- 0.02758 0.02953 0.03230 0.04241 0.05401 Eigenvalues --- 0.06861 0.08859 0.09549 0.10133 0.11268 Eigenvalues --- 0.11529 0.12261 0.13455 0.13779 0.15390 Eigenvalues --- 0.15542 0.17381 0.21420 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34492 0.34598 0.34608 0.35486 0.37527 Eigenvalues --- 0.39000 0.391811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D1 D4 D2 1 0.72278 0.20952 0.20045 0.19308 0.18401 D18 D21 D22 D24 D23 1 -0.17052 -0.15862 0.15385 0.13845 0.13540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04042 0.01655 -0.04482 -0.00288 2 R2 -0.64024 0.12470 -0.00965 0.00169 3 R3 0.00296 0.00087 -0.00139 0.01024 4 R4 0.00242 -0.00568 0.01020 0.01384 5 R5 -0.03231 -0.02168 0.00017 0.01566 6 R6 0.00079 -0.00015 -0.00268 0.01991 7 R7 0.66413 0.72278 -0.00002 0.02170 8 R8 -0.00070 0.00007 0.00010 0.02306 9 R9 -0.00013 -0.00079 0.00008 0.02472 10 R10 -0.03841 0.01999 -0.00271 0.02587 11 R11 -0.00025 -0.00569 0.00355 0.02758 12 R12 -0.00065 0.00323 0.00521 0.02953 13 R13 0.03102 -0.02929 -0.00115 0.03230 14 R14 0.00078 -0.00129 0.00746 0.04241 15 R15 0.00252 -0.00472 0.01289 0.05401 16 R16 0.00292 0.00121 0.00329 0.06861 17 A1 0.09065 0.13496 0.00673 0.08859 18 A2 0.00218 -0.02614 0.00073 0.09549 19 A3 -0.00267 -0.01098 0.00556 0.10133 20 A4 -0.02545 -0.03411 0.00272 0.11268 21 A5 0.00496 0.02119 0.00130 0.11529 22 A6 -0.01645 0.00122 -0.00104 0.12261 23 A7 -0.01649 0.01733 -0.00153 0.13455 24 A8 0.01485 -0.02110 -0.00168 0.13779 25 A9 0.00367 0.00783 0.00075 0.15390 26 A10 -0.07229 -0.09727 -0.00083 0.15542 27 A11 -0.00733 -0.00560 0.01443 0.17381 28 A12 0.00217 0.02721 -0.00115 0.21420 29 A13 0.02029 0.01296 -0.00002 0.34428 30 A14 -0.00034 -0.04216 -0.00013 0.34437 31 A15 0.01427 0.01091 0.00016 0.34437 32 A16 -0.07427 0.07162 0.00052 0.34437 33 A17 0.00322 0.00459 0.00021 0.34441 34 A18 0.02137 -0.01424 -0.00021 0.34441 35 A19 0.00293 0.02007 0.00136 0.34444 36 A20 -0.01167 -0.03352 -0.00131 0.34492 37 A21 0.01351 0.00661 0.00050 0.34598 38 A22 -0.00010 0.01298 -0.00013 0.34608 39 A23 -0.00357 -0.01352 0.00442 0.35486 40 A24 0.00570 -0.00005 -0.00073 0.37527 41 A25 0.08668 0.01140 -0.00212 0.39000 42 A26 0.00410 -0.07296 0.01743 0.39181 43 A27 -0.02155 -0.00415 0.000001000.00000 44 A28 -0.00403 0.04615 0.000001000.00000 45 A29 0.00129 -0.00963 0.000001000.00000 46 A30 -0.01790 0.00124 0.000001000.00000 47 D1 0.08172 0.20045 0.000001000.00000 48 D2 0.07241 0.18401 0.000001000.00000 49 D3 0.07629 0.20952 0.000001000.00000 50 D4 0.06698 0.19308 0.000001000.00000 51 D5 -0.00156 0.05000 0.000001000.00000 52 D6 -0.01087 0.03356 0.000001000.00000 53 D7 0.01185 0.10607 0.000001000.00000 54 D8 0.04311 0.00889 0.000001000.00000 55 D9 0.08751 0.10315 0.000001000.00000 56 D10 -0.07281 0.02401 0.000001000.00000 57 D11 -0.04155 -0.07316 0.000001000.00000 58 D12 0.00285 0.02110 0.000001000.00000 59 D13 -0.02856 0.02629 0.000001000.00000 60 D14 0.00270 -0.07089 0.000001000.00000 61 D15 0.04710 0.02338 0.000001000.00000 62 D16 0.06529 0.02422 0.000001000.00000 63 D17 0.04189 0.01309 0.000001000.00000 64 D18 -0.01089 -0.17052 0.000001000.00000 65 D19 0.07628 0.03612 0.000001000.00000 66 D20 0.05288 0.02498 0.000001000.00000 67 D21 0.00010 -0.15862 0.000001000.00000 68 D22 -0.00532 0.15385 0.000001000.00000 69 D23 0.04016 0.13540 0.000001000.00000 70 D24 0.08812 0.13845 0.000001000.00000 71 D25 -0.08590 0.06148 0.000001000.00000 72 D26 -0.04042 0.04303 0.000001000.00000 73 D27 0.00754 0.04608 0.000001000.00000 74 D28 -0.04139 0.03731 0.000001000.00000 75 D29 0.00409 0.01886 0.000001000.00000 76 D30 0.05205 0.02191 0.000001000.00000 77 D31 -0.06344 0.10664 0.000001000.00000 78 D32 -0.07346 0.10984 0.000001000.00000 79 D33 0.01446 0.04706 0.000001000.00000 80 D34 0.00444 0.05026 0.000001000.00000 81 D35 -0.03944 0.12280 0.000001000.00000 82 D36 -0.04947 0.12600 0.000001000.00000 83 D37 -0.07896 0.00847 0.000001000.00000 84 D38 0.00283 -0.12079 0.000001000.00000 85 D39 -0.07099 0.00743 0.000001000.00000 86 D40 -0.07020 0.00348 0.000001000.00000 87 D41 0.01158 -0.12578 0.000001000.00000 88 D42 -0.06224 0.00244 0.000001000.00000 RFO step: Lambda0=4.340335073D-02 Lambda=-1.62121558D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.06900694 RMS(Int)= 0.00794878 Iteration 2 RMS(Cart)= 0.01294490 RMS(Int)= 0.00050606 Iteration 3 RMS(Cart)= 0.00002762 RMS(Int)= 0.00050568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57292 -0.01003 0.00000 -0.00324 -0.00322 2.56970 R2 6.20548 -0.00586 0.00000 0.04463 0.04493 6.25040 R3 2.02510 -0.00011 0.00000 0.00037 0.00037 2.02547 R4 2.02723 0.00074 0.00000 -0.00183 -0.00183 2.02540 R5 2.66389 0.00606 0.00000 -0.00781 -0.00729 2.65660 R6 2.03540 0.00068 0.00000 0.00079 0.00079 2.03618 R7 7.14554 -0.03245 0.00000 0.27737 0.27672 7.42226 R8 2.02702 0.00041 0.00000 0.00057 0.00057 2.02760 R9 2.02362 -0.00095 0.00000 -0.00142 -0.00142 2.02220 R10 2.58360 -0.00401 0.00000 0.00610 0.00664 2.59024 R11 2.02772 -0.00028 0.00000 -0.00336 -0.00336 2.02436 R12 2.02513 0.00005 0.00000 0.00163 0.00163 2.02676 R13 2.64904 0.01535 0.00000 -0.00076 -0.00070 2.64834 R14 2.03568 0.00023 0.00000 0.00031 0.00031 2.03599 R15 2.02357 -0.00043 0.00000 -0.00282 -0.00282 2.02074 R16 2.02637 0.00112 0.00000 0.00221 0.00221 2.02858 A1 0.96711 -0.01234 0.00000 0.03027 0.03106 0.99817 A2 2.12738 0.00626 0.00000 0.00151 0.00053 2.12791 A3 2.09565 -0.00236 0.00000 -0.01515 -0.01678 2.07887 A4 2.30738 0.00617 0.00000 0.01049 0.00992 2.31731 A5 1.64981 -0.00012 0.00000 0.02158 0.02218 1.67200 A6 2.03059 -0.00230 0.00000 -0.00664 -0.00760 2.02299 A7 2.22312 -0.00461 0.00000 -0.00733 -0.00664 2.21648 A8 2.01708 0.00557 0.00000 0.00781 0.00727 2.02435 A9 2.00395 -0.00081 0.00000 0.00656 0.00613 2.01008 A10 0.93470 0.01008 0.00000 -0.02134 -0.02145 0.91325 A11 2.00406 0.00006 0.00000 0.01719 0.01709 2.02115 A12 2.18097 -0.00133 0.00000 -0.00351 -0.00430 2.17666 A13 2.25924 -0.00050 0.00000 0.02143 0.02153 2.28077 A14 1.68482 -0.00013 0.00000 -0.02883 -0.02849 1.65633 A15 2.08005 -0.00078 0.00000 -0.00483 -0.00504 2.07501 A16 0.84018 -0.00983 0.00000 0.01063 0.01171 0.85189 A17 1.66083 0.00042 0.00000 0.00841 0.00749 1.66832 A18 2.30124 0.00533 0.00000 0.01720 0.01756 2.31880 A19 2.12144 -0.00447 0.00000 0.00132 0.00089 2.12234 A20 2.11367 0.00679 0.00000 -0.00834 -0.00881 2.10485 A21 2.04317 -0.00201 0.00000 0.00206 0.00163 2.04480 A22 2.22535 -0.00107 0.00000 0.00953 0.00972 2.23506 A23 2.01950 0.00236 0.00000 -0.00228 -0.00225 2.01725 A24 2.00900 -0.00081 0.00000 -0.00236 -0.00275 2.00625 A25 1.05051 0.00435 0.00000 0.02716 0.02703 1.07754 A26 1.68516 0.00192 0.00000 -0.04819 -0.04757 1.63758 A27 2.26552 0.00084 0.00000 0.02893 0.02792 2.29345 A28 2.17112 -0.00312 0.00000 0.00512 0.00551 2.17663 A29 2.02053 0.00117 0.00000 0.01048 0.00964 2.03017 A30 2.04353 -0.00100 0.00000 -0.01084 -0.01064 2.03289 D1 1.03872 -0.00890 0.00000 0.09730 0.09726 1.13598 D2 -1.78864 -0.00956 0.00000 0.06822 0.06817 -1.72047 D3 -3.11271 -0.00755 0.00000 0.11892 0.11905 -2.99366 D4 0.34312 -0.00822 0.00000 0.08984 0.08995 0.43307 D5 -0.23944 -0.00080 0.00000 0.02762 0.02787 -0.21157 D6 -3.06680 -0.00147 0.00000 -0.00146 -0.00122 -3.06802 D7 3.04870 -0.00350 0.00000 0.07219 0.07180 3.12049 D8 0.84742 0.00260 0.00000 0.04347 0.04368 0.89110 D9 -1.48805 0.00099 0.00000 0.09423 0.09458 -1.39347 D10 1.23456 -0.00007 0.00000 0.05201 0.05150 1.28606 D11 -0.96672 0.00603 0.00000 0.02329 0.02339 -0.94333 D12 2.98099 0.00442 0.00000 0.07405 0.07428 3.05528 D13 -1.07415 -0.00188 0.00000 0.02513 0.02483 -1.04932 D14 3.00775 0.00421 0.00000 -0.00359 -0.00328 3.00447 D15 0.67228 0.00260 0.00000 0.04717 0.04761 0.71990 D16 -1.06607 -0.00381 0.00000 0.01121 0.01155 -1.05451 D17 3.08937 -0.00401 0.00000 -0.00368 -0.00358 3.08579 D18 0.15381 0.00760 0.00000 -0.05305 -0.05303 0.10079 D19 1.76329 -0.00217 0.00000 0.04032 0.04064 1.80393 D20 -0.36446 -0.00237 0.00000 0.02543 0.02551 -0.33895 D21 2.98317 0.00924 0.00000 -0.02394 -0.02394 2.95923 D22 3.01836 -0.00276 0.00000 0.12725 0.12800 -3.13683 D23 -1.01952 -0.00388 0.00000 0.11376 0.11463 -0.90489 D24 1.31858 -0.00140 0.00000 0.14541 0.14601 1.46458 D25 -1.62572 0.00548 0.00000 0.12124 0.12121 -1.50451 D26 0.61960 0.00435 0.00000 0.10775 0.10784 0.72743 D27 2.95769 0.00683 0.00000 0.13940 0.13922 3.09691 D28 0.76290 0.00348 0.00000 0.09740 0.09725 0.86015 D29 3.00821 0.00236 0.00000 0.08391 0.08388 3.09210 D30 -0.93688 0.00484 0.00000 0.11556 0.11526 -0.82162 D31 0.94989 -0.00495 0.00000 0.04660 0.04590 0.99578 D32 -1.91919 -0.00705 0.00000 0.02489 0.02403 -1.89516 D33 -0.20011 -0.00074 0.00000 0.02237 0.02192 -0.17820 D34 -3.06919 -0.00284 0.00000 0.00067 0.00005 -3.06914 D35 3.05085 -0.00409 0.00000 0.07745 0.07734 3.12819 D36 0.18177 -0.00620 0.00000 0.05575 0.05547 0.23725 D37 -1.16905 -0.00369 0.00000 0.02105 0.01985 -1.14919 D38 0.16673 0.00505 0.00000 -0.02872 -0.02915 0.13757 D39 2.96970 -0.00514 0.00000 -0.01449 -0.01521 2.95449 D40 1.70142 -0.00118 0.00000 0.04264 0.04165 1.74307 D41 3.03719 0.00757 0.00000 -0.00713 -0.00735 3.02984 D42 -0.44302 -0.00262 0.00000 0.00711 0.00659 -0.43643 Item Value Threshold Converged? Maximum Force 0.032447 0.000450 NO RMS Force 0.005966 0.000300 NO Maximum Displacement 0.227688 0.001800 NO RMS Displacement 0.077537 0.001200 NO Predicted change in Energy= 1.295713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313665 -0.910815 0.379705 2 6 0 1.792987 -1.391587 -0.780844 3 6 0 1.006346 -0.688890 -1.710213 4 6 0 0.203106 -1.391206 2.069775 5 6 0 -0.506643 -0.724991 1.104780 6 6 0 -0.939671 -1.208106 -0.137446 7 1 0 3.012354 -1.475601 0.964234 8 1 0 1.770005 -2.464334 -0.879320 9 1 0 -0.553561 0.345465 1.217549 10 1 0 -0.868975 -2.227487 -0.452619 11 1 0 -1.632851 -0.588307 -0.673827 12 1 0 2.298588 0.145637 0.559774 13 1 0 0.733778 -1.230460 -2.595451 14 1 0 0.789134 0.357581 -1.656929 15 1 0 0.367086 -2.448486 2.016564 16 1 0 0.484390 -0.897337 2.979313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359824 0.000000 3 C 2.475094 1.405814 0.000000 4 C 2.746193 3.264009 3.927691 0.000000 5 C 2.917945 3.047659 3.196033 1.370693 0.000000 6 C 3.307571 2.813369 2.555418 2.492246 1.401442 7 H 1.071832 2.130542 3.434480 3.020136 3.600904 8 H 2.072229 1.077503 2.103749 3.507697 3.484981 9 H 3.240557 3.537967 3.474909 2.077224 1.077402 10 H 3.543386 2.809360 2.732334 2.865519 2.194145 11 H 4.097430 3.520380 2.837177 3.397460 2.109614 12 H 1.071794 2.101415 2.742109 3.005501 2.987364 13 H 3.383751 2.107293 1.072958 4.698063 3.935207 14 H 2.842693 2.198826 1.070104 4.158126 3.236980 15 H 2.972021 3.312963 4.170575 1.071244 2.136629 16 H 3.178741 4.011919 4.723086 1.072514 2.127374 6 7 8 9 10 6 C 0.000000 7 H 4.111418 0.000000 8 H 3.077471 2.433046 0.000000 9 H 2.097302 4.012007 4.206042 0.000000 10 H 1.069331 4.199705 2.683725 3.083671 0.000000 11 H 1.073477 5.004844 3.891160 2.369409 1.821908 12 H 3.578415 1.816993 3.026936 2.933829 4.085353 13 H 2.973671 4.233599 2.354001 4.322008 2.855628 14 H 2.783697 3.895351 3.087068 3.172634 3.298828 15 H 2.808187 3.008546 3.217852 3.048307 2.770117 16 H 3.440743 3.284135 4.358594 2.392845 3.921614 11 12 13 14 15 11 H 0.000000 12 H 4.185290 0.000000 13 H 3.115434 3.781232 0.000000 14 H 2.779785 2.690194 1.845471 0.000000 15 H 3.833825 3.547169 4.784217 4.641841 0.000000 16 H 4.233632 3.198950 5.590274 4.812736 1.829402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747720 1.499739 0.226145 2 6 0 -1.400527 0.462826 -0.363580 3 6 0 -1.762332 -0.757829 0.232585 4 6 0 1.849573 0.720804 -0.208488 5 6 0 1.416896 -0.452969 0.351734 6 6 0 0.647615 -1.462175 -0.243034 7 1 0 -0.628671 2.446080 -0.262823 8 1 0 -1.425090 0.471775 -1.440766 9 1 0 1.492343 -0.511819 1.424879 10 1 0 0.388920 -1.499489 -1.279931 11 1 0 0.563163 -2.381542 0.304673 12 1 0 -0.633604 1.505606 1.291830 13 1 0 -2.322448 -1.431964 -0.386325 14 1 0 -1.640388 -0.989001 1.270280 15 1 0 1.757784 0.908691 -1.259124 16 1 0 2.426962 1.419279 0.365133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961079 2.8485950 1.9899578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1025778783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000840 0.002031 -0.011109 Ang= -1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724012. 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) = -231.566907441 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004056705 0.006315426 -0.002319664 2 6 -0.006411918 0.002571982 0.005767711 3 6 -0.023771781 -0.025006533 0.040593455 4 6 0.004023940 0.006344636 -0.028493011 5 6 0.011123280 -0.004072977 -0.003156770 6 6 0.014127902 0.016086074 -0.013297905 7 1 -0.005205288 -0.003353221 0.002533410 8 1 0.011217101 0.000427615 -0.009410936 9 1 -0.010809229 -0.000862283 0.004791625 10 1 -0.004345492 -0.003371798 0.008103826 11 1 -0.000035705 -0.003134011 -0.003544727 12 1 0.001002202 0.001439239 0.002693878 13 1 -0.006081595 0.005569398 -0.001408394 14 1 0.010091711 0.001922963 -0.001983633 15 1 -0.001861772 -0.001084101 0.000838984 16 1 0.002879938 0.000207591 -0.001707848 ------------------------------------------------------------------- Cartesian Forces: Max 0.040593455 RMS 0.010566577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035395635 RMS 0.005183104 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01162 0.00066 0.01051 0.01508 0.01562 Eigenvalues --- 0.02023 0.02193 0.02474 0.02477 0.02658 Eigenvalues --- 0.02891 0.03027 0.03283 0.04303 0.05378 Eigenvalues --- 0.06751 0.08640 0.09370 0.10108 0.11103 Eigenvalues --- 0.11603 0.12222 0.13546 0.13692 0.15488 Eigenvalues --- 0.15627 0.17529 0.21455 0.34429 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34443 Eigenvalues --- 0.34499 0.34598 0.34608 0.35647 0.37616 Eigenvalues --- 0.39024 0.397101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D22 D24 D18 1 0.35020 0.25548 0.24588 0.23604 -0.21989 D21 D3 D1 D4 D41 1 -0.20143 0.19537 0.18389 0.17530 -0.17511 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03997 0.06178 -0.02969 -0.01162 2 R2 -0.64051 0.01223 -0.03121 0.00066 3 R3 0.00328 0.00083 0.00022 0.01051 4 R4 0.00280 0.00093 0.00575 0.01508 5 R5 -0.03609 -0.04024 -0.00082 0.01562 6 R6 0.00098 -0.00032 -0.00020 0.02023 7 R7 0.65971 0.35020 -0.00318 0.02193 8 R8 -0.00044 -0.00095 0.00348 0.02474 9 R9 0.00023 0.00119 -0.00601 0.02477 10 R10 -0.03575 0.04242 0.00583 0.02658 11 R11 0.00016 -0.00201 0.00503 0.02891 12 R12 -0.00041 0.00105 -0.00433 0.03027 13 R13 0.03306 -0.05677 -0.00328 0.03283 14 R14 0.00098 0.00048 -0.00734 0.04303 15 R15 0.00296 -0.00090 0.00791 0.05378 16 R16 0.00317 -0.00063 0.00571 0.06751 17 A1 0.09577 0.10664 0.00086 0.08640 18 A2 -0.00323 -0.02746 -0.00118 0.09370 19 A3 -0.00370 0.00633 0.00157 0.10108 20 A4 -0.02819 -0.02653 0.00039 0.11103 21 A5 0.00744 0.01756 -0.00403 0.11603 22 A6 -0.01643 -0.01131 -0.00078 0.12222 23 A7 -0.01362 0.02952 -0.00317 0.13546 24 A8 0.01235 -0.01725 -0.00145 0.13692 25 A9 0.00357 -0.00716 0.00354 0.15488 26 A10 -0.07451 -0.12685 0.00143 0.15627 27 A11 -0.00651 0.02370 -0.00180 0.17529 28 A12 0.00010 0.01347 0.00394 0.21455 29 A13 0.02162 0.02675 -0.00091 0.34429 30 A14 0.00311 -0.08887 -0.00008 0.34437 31 A15 0.01309 0.00200 -0.00014 0.34437 32 A16 -0.07383 0.09685 -0.00022 0.34438 33 A17 0.00291 -0.01005 -0.00009 0.34441 34 A18 0.02035 -0.00704 -0.00039 0.34441 35 A19 0.00492 0.03690 0.00105 0.34443 36 A20 -0.01080 -0.04880 0.00096 0.34499 37 A21 0.01310 0.00150 0.00015 0.34598 38 A22 -0.00811 0.02196 0.00025 0.34608 39 A23 0.00107 -0.01797 0.00723 0.35647 40 A24 0.00908 -0.00724 -0.00332 0.37616 41 A25 0.08886 -0.04353 -0.00152 0.39024 42 A26 0.00377 -0.13486 -0.00653 0.39710 43 A27 -0.02350 0.01231 0.000001000.00000 44 A28 -0.00314 0.05154 0.000001000.00000 45 A29 -0.00001 0.01795 0.000001000.00000 46 A30 -0.01775 0.00552 0.000001000.00000 47 D1 0.08142 0.18389 0.000001000.00000 48 D2 0.07044 0.16382 0.000001000.00000 49 D3 0.07861 0.19537 0.000001000.00000 50 D4 0.06762 0.17530 0.000001000.00000 51 D5 -0.00053 0.08798 0.000001000.00000 52 D6 -0.01152 0.06791 0.000001000.00000 53 D7 0.00501 0.15174 0.000001000.00000 54 D8 0.04055 -0.00833 0.000001000.00000 55 D9 0.08404 0.13757 0.000001000.00000 56 D10 -0.07727 0.09615 0.000001000.00000 57 D11 -0.04174 -0.06392 0.000001000.00000 58 D12 0.00175 0.08198 0.000001000.00000 59 D13 -0.03052 0.11851 0.000001000.00000 60 D14 0.00502 -0.04156 0.000001000.00000 61 D15 0.04850 0.10434 0.000001000.00000 62 D16 0.06616 0.08361 0.000001000.00000 63 D17 0.04064 0.07400 0.000001000.00000 64 D18 -0.01056 -0.21989 0.000001000.00000 65 D19 0.07832 0.10206 0.000001000.00000 66 D20 0.05280 0.09246 0.000001000.00000 67 D21 0.00161 -0.20143 0.000001000.00000 68 D22 -0.00537 0.24588 0.000001000.00000 69 D23 0.03983 0.25548 0.000001000.00000 70 D24 0.08914 0.23604 0.000001000.00000 71 D25 -0.09134 0.15901 0.000001000.00000 72 D26 -0.04614 0.16862 0.000001000.00000 73 D27 0.00316 0.14917 0.000001000.00000 74 D28 -0.04408 0.07228 0.000001000.00000 75 D29 0.00111 0.08189 0.000001000.00000 76 D30 0.05042 0.06245 0.000001000.00000 77 D31 -0.06178 0.09016 0.000001000.00000 78 D32 -0.07342 0.10816 0.000001000.00000 79 D33 0.01559 0.05148 0.000001000.00000 80 D34 0.00394 0.06948 0.000001000.00000 81 D35 -0.03835 0.12738 0.000001000.00000 82 D36 -0.04999 0.14538 0.000001000.00000 83 D37 -0.08220 0.11525 0.000001000.00000 84 D38 0.00368 -0.15588 0.000001000.00000 85 D39 -0.07527 0.11651 0.000001000.00000 86 D40 -0.07156 0.09602 0.000001000.00000 87 D41 0.01432 -0.17511 0.000001000.00000 88 D42 -0.06463 0.09728 0.000001000.00000 RFO step: Lambda0=2.444332376D-02 Lambda=-3.37864297D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.10042764 RMS(Int)= 0.00406913 Iteration 2 RMS(Cart)= 0.00434842 RMS(Int)= 0.00146222 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00146221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56970 0.00598 0.00000 0.03804 0.03770 2.60740 R2 6.25040 -0.00767 0.00000 -0.09239 -0.09189 6.15852 R3 2.02547 -0.00024 0.00000 0.00033 0.00033 2.02580 R4 2.02540 0.00186 0.00000 0.00483 0.00483 2.03023 R5 2.65660 -0.00038 0.00000 -0.02272 -0.02151 2.63510 R6 2.03618 0.00020 0.00000 0.00051 0.00051 2.03670 R7 7.42226 -0.03540 0.00000 -0.21640 -0.21733 7.20493 R8 2.02760 -0.00010 0.00000 -0.00046 -0.00046 2.02714 R9 2.02220 -0.00027 0.00000 0.00095 0.00095 2.02315 R10 2.59024 0.00285 0.00000 0.02392 0.02487 2.61511 R11 2.02436 0.00074 0.00000 0.00105 0.00105 2.02541 R12 2.02676 -0.00060 0.00000 -0.00081 -0.00081 2.02595 R13 2.64834 0.00274 0.00000 -0.02529 -0.02576 2.62258 R14 2.03599 0.00012 0.00000 0.00213 0.00213 2.03813 R15 2.02074 0.00054 0.00000 0.00164 0.00164 2.02239 R16 2.02858 -0.00002 0.00000 0.00002 0.00002 2.02860 A1 0.99817 -0.01012 0.00000 -0.01176 -0.01203 0.98614 A2 2.12791 0.00421 0.00000 0.00158 0.00164 2.12955 A3 2.07887 -0.00008 0.00000 0.01213 0.01237 2.09124 A4 2.31731 0.00361 0.00000 0.01683 0.01532 2.33263 A5 1.67200 -0.00013 0.00000 0.00767 0.00919 1.68119 A6 2.02299 -0.00165 0.00000 -0.01556 -0.01574 2.00725 A7 2.21648 -0.00126 0.00000 0.00590 0.00655 2.22302 A8 2.02435 0.00377 0.00000 0.00882 0.00801 2.03235 A9 2.01008 -0.00220 0.00000 -0.01019 -0.01011 1.99997 A10 0.91325 0.00412 0.00000 -0.04017 -0.03655 0.87670 A11 2.02115 0.00301 0.00000 0.03855 0.03642 2.05757 A12 2.17666 -0.00322 0.00000 -0.00825 -0.01323 2.16344 A13 2.28077 0.00052 0.00000 0.02874 0.02890 2.30967 A14 1.65633 -0.00047 0.00000 -0.07048 -0.07100 1.58533 A15 2.07501 -0.00067 0.00000 -0.01118 -0.01293 2.06207 A16 0.85189 -0.00618 0.00000 0.03452 0.03454 0.88643 A17 1.66832 0.00030 0.00000 -0.00987 -0.01057 1.65775 A18 2.31880 0.00254 0.00000 0.01820 0.01938 2.33818 A19 2.12234 -0.00224 0.00000 0.01949 0.01985 2.14219 A20 2.10485 0.00381 0.00000 -0.02015 -0.02094 2.08391 A21 2.04480 -0.00112 0.00000 -0.00452 -0.00465 2.04015 A22 2.23506 0.00054 0.00000 0.01494 0.01586 2.25092 A23 2.01725 0.00105 0.00000 -0.00660 -0.00688 2.01037 A24 2.00625 -0.00121 0.00000 -0.00908 -0.00971 1.99654 A25 1.07754 -0.00146 0.00000 -0.03691 -0.03498 1.04256 A26 1.63758 0.00094 0.00000 -0.09809 -0.09515 1.54243 A27 2.29345 0.00148 0.00000 0.03979 0.03843 2.33187 A28 2.17663 -0.00446 0.00000 0.01379 0.00657 2.18320 A29 2.03017 0.00368 0.00000 0.03232 0.03075 2.06092 A30 2.03289 -0.00027 0.00000 -0.00297 -0.00530 2.02759 D1 1.13598 -0.00769 0.00000 0.04571 0.04840 1.18438 D2 -1.72047 -0.00876 0.00000 0.02767 0.02992 -1.69055 D3 -2.99366 -0.00801 0.00000 0.06211 0.06294 -2.93072 D4 0.43307 -0.00908 0.00000 0.04407 0.04446 0.47753 D5 -0.21157 -0.00031 0.00000 0.05304 0.05421 -0.15735 D6 -3.06802 -0.00138 0.00000 0.03499 0.03573 -3.03229 D7 3.12049 -0.00409 0.00000 0.10251 0.10373 -3.05896 D8 0.89110 0.00129 0.00000 0.01237 0.01132 0.90242 D9 -1.39347 -0.00069 0.00000 0.10327 0.10346 -1.29001 D10 1.28606 -0.00064 0.00000 0.11652 0.11757 1.40362 D11 -0.94333 0.00474 0.00000 0.02638 0.02515 -0.91818 D12 3.05528 0.00275 0.00000 0.11728 0.11729 -3.11062 D13 -1.04932 -0.00135 0.00000 0.11518 0.11576 -0.93356 D14 3.00447 0.00403 0.00000 0.02504 0.02335 3.02782 D15 0.71990 0.00204 0.00000 0.11595 0.11549 0.83539 D16 -1.05451 -0.00219 0.00000 0.07030 0.07168 -0.98284 D17 3.08579 -0.00134 0.00000 0.06045 0.06038 -3.13701 D18 0.10079 0.00525 0.00000 -0.08229 -0.08046 0.02033 D19 1.80393 -0.00030 0.00000 0.09085 0.09235 1.89628 D20 -0.33895 0.00055 0.00000 0.08100 0.08106 -0.25789 D21 2.95923 0.00714 0.00000 -0.06174 -0.05978 2.89945 D22 -3.13683 -0.00434 0.00000 0.18189 0.18246 -2.95437 D23 -0.90489 -0.00443 0.00000 0.20094 0.20222 -0.70267 D24 1.46458 -0.00319 0.00000 0.19880 0.20005 1.66464 D25 -1.50451 0.00316 0.00000 0.18643 0.18605 -1.31846 D26 0.72743 0.00307 0.00000 0.20548 0.20581 0.93325 D27 3.09691 0.00432 0.00000 0.20334 0.20364 -2.98263 D28 0.86015 0.00195 0.00000 0.10404 0.10171 0.96187 D29 3.09210 0.00186 0.00000 0.12309 0.12147 -3.06962 D30 -0.82162 0.00311 0.00000 0.12096 0.11930 -0.70231 D31 0.99578 -0.00417 0.00000 0.01567 0.01462 1.01041 D32 -1.89516 -0.00593 0.00000 0.02110 0.02012 -1.87504 D33 -0.17820 -0.00098 0.00000 0.02012 0.01989 -0.15831 D34 -3.06914 -0.00274 0.00000 0.02555 0.02538 -3.04375 D35 3.12819 -0.00421 0.00000 0.05845 0.05798 -3.09701 D36 0.23725 -0.00597 0.00000 0.06388 0.06348 0.30073 D37 -1.14919 -0.00067 0.00000 0.13418 0.13321 -1.01599 D38 0.13757 0.00280 0.00000 -0.04958 -0.04961 0.08796 D39 2.95449 -0.00091 0.00000 0.10656 0.10620 3.06069 D40 1.74307 0.00135 0.00000 0.12906 0.12805 1.87112 D41 3.02984 0.00482 0.00000 -0.05470 -0.05476 2.97507 D42 -0.43643 0.00111 0.00000 0.10144 0.10105 -0.33538 Item Value Threshold Converged? Maximum Force 0.035396 0.000450 NO RMS Force 0.005183 0.000300 NO Maximum Displacement 0.429517 0.001800 NO RMS Displacement 0.101098 0.001200 NO Predicted change in Energy=-6.386673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247748 -0.996141 0.449674 2 6 0 1.730644 -1.415820 -0.758734 3 6 0 1.013296 -0.655982 -1.682043 4 6 0 0.313669 -1.307401 2.008859 5 6 0 -0.499371 -0.721725 1.054394 6 6 0 -0.945675 -1.244121 -0.151395 7 1 0 2.944141 -1.590738 1.007066 8 1 0 1.669749 -2.481078 -0.910758 9 1 0 -0.627671 0.344637 1.152563 10 1 0 -0.773318 -2.244687 -0.489761 11 1 0 -1.637728 -0.661465 -0.729279 12 1 0 2.240286 0.048605 0.700026 13 1 0 0.676849 -1.141087 -2.577696 14 1 0 0.790939 0.383757 -1.556753 15 1 0 0.594376 -2.341258 1.975748 16 1 0 0.531807 -0.774419 2.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379774 0.000000 3 C 2.486724 1.394433 0.000000 4 C 2.503718 3.111132 3.812687 0.000000 5 C 2.826244 2.956716 3.127390 1.383855 0.000000 6 C 3.258946 2.749732 2.554674 2.501330 1.387808 7 H 1.072005 2.149702 3.439947 2.829002 3.551788 8 H 2.095208 1.077773 2.087292 3.426461 3.415000 9 H 3.249580 3.509118 3.424763 2.085328 1.078530 10 H 3.401213 2.651263 2.671612 2.881518 2.186064 11 H 4.074170 3.451934 2.817040 3.423826 2.116832 12 H 1.074349 2.128910 2.770596 2.695116 2.867875 13 H 3.413752 2.120044 1.072715 4.603917 3.840760 14 H 2.837632 2.181366 1.070605 3.975096 3.115298 15 H 2.621427 3.102407 4.049084 1.071798 2.160570 16 H 3.010356 3.915509 4.621850 1.072085 2.126268 6 7 8 9 10 6 C 0.000000 7 H 4.073432 0.000000 8 H 2.991177 2.468770 0.000000 9 H 2.079804 4.065057 4.185701 0.000000 10 H 1.070201 4.060498 2.490321 3.069697 0.000000 11 H 1.073487 4.987180 3.779329 2.360886 1.819661 12 H 3.542091 1.810285 3.052775 2.918493 3.969458 13 H 2.920640 4.265363 2.357989 4.221846 2.771352 14 H 2.764208 3.886911 3.065435 3.058493 3.239459 15 H 2.846086 2.650098 3.083487 3.063505 2.821108 16 H 3.434371 3.181010 4.339325 2.386688 3.929978 11 12 13 14 15 11 H 0.000000 12 H 4.193579 0.000000 13 H 3.000658 3.821409 0.000000 14 H 2.770492 2.702959 1.838611 0.000000 15 H 3.888594 3.169847 4.709678 4.465748 0.000000 16 H 4.241085 2.914466 5.504969 4.624759 1.826907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553741 1.525999 0.179374 2 6 0 -1.327054 0.512008 -0.347490 3 6 0 -1.779223 -0.634113 0.305496 4 6 0 1.774288 0.668066 -0.156533 5 6 0 1.347297 -0.560945 0.314917 6 6 0 0.542809 -1.503729 -0.309558 7 1 0 -0.410548 2.456497 -0.333330 8 1 0 -1.404167 0.475948 -1.421896 9 1 0 1.473277 -0.714890 1.374944 10 1 0 0.185802 -1.437829 -1.316302 11 1 0 0.380000 -2.439713 0.190244 12 1 0 -0.356824 1.554205 1.235145 13 1 0 -2.372169 -1.330228 -0.255358 14 1 0 -1.581823 -0.853170 1.334692 15 1 0 1.626921 0.983023 -1.170356 16 1 0 2.433270 1.262447 0.444980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5692409 3.0780544 2.0882547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8247203530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 -0.004143 -0.008589 0.030849 Ang= -3.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.571302018 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009849676 0.010887027 0.010764105 2 6 -0.005077459 0.006908374 -0.008059592 3 6 -0.015279611 -0.025360497 0.042728008 4 6 0.017947103 0.000353887 -0.034882746 5 6 -0.005374061 -0.002271723 -0.012186829 6 6 0.014938718 0.015554572 -0.000297256 7 1 -0.003819511 -0.003970042 0.000136236 8 1 0.013717697 0.000166063 -0.007068713 9 1 -0.010818550 -0.002151684 0.006973796 10 1 -0.006516854 -0.003650547 0.009560386 11 1 -0.000043092 -0.001797479 -0.001221190 12 1 0.005488599 0.000131548 -0.003977411 13 1 -0.002173774 0.003543049 -0.000861960 14 1 0.011020444 0.002696443 -0.002967617 15 1 -0.009638317 -0.001965585 0.003051867 16 1 0.005478344 0.000926595 -0.001691084 ------------------------------------------------------------------- Cartesian Forces: Max 0.042728008 RMS 0.011448294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030716556 RMS 0.005262009 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02570 0.00404 0.01002 0.01538 0.01586 Eigenvalues --- 0.02060 0.02114 0.02368 0.02542 0.02722 Eigenvalues --- 0.02825 0.03034 0.03259 0.04637 0.05499 Eigenvalues --- 0.06691 0.08523 0.09223 0.09889 0.11280 Eigenvalues --- 0.12014 0.12601 0.13697 0.13984 0.15558 Eigenvalues --- 0.15635 0.18502 0.21771 0.34430 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34500 0.34598 0.34608 0.35536 0.37570 Eigenvalues --- 0.39056 0.399791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D23 D24 D3 D4 1 0.27819 0.24019 0.23019 0.22499 0.20646 D1 D25 D2 R7 D7 1 0.20188 0.19151 0.18336 0.18139 0.17618 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03630 0.06788 -0.01046 -0.02570 2 R2 -0.63855 0.01853 -0.03039 0.00404 3 R3 0.00309 0.00099 0.00017 0.01002 4 R4 0.00247 -0.00212 0.00377 0.01538 5 R5 -0.04031 -0.06288 0.00425 0.01586 6 R6 0.00085 0.00002 -0.00039 0.02060 7 R7 0.66496 0.18139 -0.00086 0.02114 8 R8 -0.00058 -0.00093 -0.00385 0.02368 9 R9 0.00003 0.00202 0.00353 0.02542 10 R10 -0.03175 0.05269 0.00633 0.02722 11 R11 -0.00004 -0.00369 -0.00426 0.02825 12 R12 -0.00054 0.00212 -0.00370 0.03034 13 R13 0.03700 -0.08355 -0.00149 0.03259 14 R14 0.00080 0.00066 -0.00332 0.04637 15 R15 0.00272 -0.00208 0.00628 0.05499 16 R16 0.00300 -0.00085 0.00785 0.06691 17 A1 0.09340 0.13809 0.00159 0.08523 18 A2 -0.00565 -0.04630 -0.00037 0.09223 19 A3 -0.00191 -0.00443 0.00079 0.09889 20 A4 -0.02678 -0.02950 -0.00024 0.11280 21 A5 0.00610 0.03957 -0.00521 0.12014 22 A6 -0.01543 -0.00645 -0.00118 0.12601 23 A7 -0.00474 0.00218 0.00058 0.13697 24 A8 0.00699 -0.01126 -0.00079 0.13984 25 A9 -0.00033 0.01268 0.00241 0.15558 26 A10 -0.07439 -0.13100 0.00167 0.15635 27 A11 -0.00699 0.03464 -0.02036 0.18502 28 A12 -0.00573 -0.02361 -0.01383 0.21771 29 A13 0.01964 0.03638 0.00042 0.34430 30 A14 0.01005 -0.07508 -0.00006 0.34437 31 A15 0.01335 -0.00754 0.00010 0.34437 32 A16 -0.07088 0.15718 0.00002 0.34438 33 A17 0.00359 0.00029 -0.00011 0.34441 34 A18 0.01619 -0.01590 -0.00020 0.34441 35 A19 0.00386 0.03462 -0.00027 0.34445 36 A20 -0.00912 -0.06619 -0.00080 0.34500 37 A21 0.01422 0.00407 0.00026 0.34598 38 A22 -0.01494 -0.01112 -0.00007 0.34608 39 A23 0.00376 -0.00624 -0.00482 0.35536 40 A24 0.01297 0.01175 -0.00094 0.37570 41 A25 0.08505 -0.07313 0.00404 0.39056 42 A26 0.00041 -0.11433 -0.02164 0.39979 43 A27 -0.02211 0.02328 0.000001000.00000 44 A28 0.00352 0.01334 0.000001000.00000 45 A29 0.00234 0.02697 0.000001000.00000 46 A30 -0.01686 -0.00303 0.000001000.00000 47 D1 0.07689 0.20188 0.000001000.00000 48 D2 0.06772 0.18336 0.000001000.00000 49 D3 0.07444 0.22499 0.000001000.00000 50 D4 0.06528 0.20646 0.000001000.00000 51 D5 -0.00266 0.03989 0.000001000.00000 52 D6 -0.01182 0.02136 0.000001000.00000 53 D7 -0.00697 0.17618 0.000001000.00000 54 D8 0.03844 0.02192 0.000001000.00000 55 D9 0.07800 0.14311 0.000001000.00000 56 D10 -0.08674 0.11773 0.000001000.00000 57 D11 -0.04133 -0.03654 0.000001000.00000 58 D12 -0.00177 0.08465 0.000001000.00000 59 D13 -0.03976 0.10403 0.000001000.00000 60 D14 0.00564 -0.05024 0.000001000.00000 61 D15 0.04521 0.07095 0.000001000.00000 62 D16 0.06426 0.11199 0.000001000.00000 63 D17 0.04042 0.09811 0.000001000.00000 64 D18 -0.00781 -0.16836 0.000001000.00000 65 D19 0.07424 0.12715 0.000001000.00000 66 D20 0.05041 0.11327 0.000001000.00000 67 D21 0.00217 -0.15320 0.000001000.00000 68 D22 -0.00427 0.27819 0.000001000.00000 69 D23 0.03653 0.24019 0.000001000.00000 70 D24 0.08510 0.23019 0.000001000.00000 71 D25 -0.09426 0.19151 0.000001000.00000 72 D26 -0.05346 0.15352 0.000001000.00000 73 D27 -0.00489 0.14352 0.000001000.00000 74 D28 -0.04533 0.11772 0.000001000.00000 75 D29 -0.00453 0.07973 0.000001000.00000 76 D30 0.04404 0.06972 0.000001000.00000 77 D31 -0.05838 0.10588 0.000001000.00000 78 D32 -0.06955 0.13196 0.000001000.00000 79 D33 0.01424 -0.01880 0.000001000.00000 80 D34 0.00307 0.00729 0.000001000.00000 81 D35 -0.04047 0.14413 0.000001000.00000 82 D36 -0.05164 0.17022 0.000001000.00000 83 D37 -0.08304 0.14483 0.000001000.00000 84 D38 0.00599 -0.12873 0.000001000.00000 85 D39 -0.07592 0.14328 0.000001000.00000 86 D40 -0.07301 0.11678 0.000001000.00000 87 D41 0.01602 -0.15679 0.000001000.00000 88 D42 -0.06590 0.11523 0.000001000.00000 RFO step: Lambda0=3.716320600D-03 Lambda=-3.27835426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.05376825 RMS(Int)= 0.00739275 Iteration 2 RMS(Cart)= 0.01094191 RMS(Int)= 0.00048399 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00048380 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60740 0.00589 0.00000 0.01346 0.01379 2.62119 R2 6.15852 -0.00256 0.00000 -0.02882 -0.02897 6.12954 R3 2.02580 -0.00021 0.00000 0.00023 0.00023 2.02603 R4 2.03023 -0.00084 0.00000 -0.00113 -0.00113 2.02909 R5 2.63510 -0.01199 0.00000 -0.02892 -0.02847 2.60663 R6 2.03670 0.00006 0.00000 0.00053 0.00053 2.03723 R7 7.20493 -0.03072 0.00000 -0.27005 -0.27048 6.93445 R8 2.02714 -0.00020 0.00000 -0.00007 -0.00007 2.02707 R9 2.02315 -0.00002 0.00000 0.00109 0.00109 2.02424 R10 2.61511 0.00617 0.00000 0.01278 0.01320 2.62831 R11 2.02541 -0.00072 0.00000 -0.00102 -0.00102 2.02439 R12 2.02595 0.00015 0.00000 0.00062 0.00062 2.02657 R13 2.62258 -0.01285 0.00000 -0.03069 -0.03039 2.59218 R14 2.03813 -0.00021 0.00000 0.00101 0.00101 2.03914 R15 2.02239 -0.00066 0.00000 -0.00038 -0.00038 2.02201 R16 2.02860 -0.00029 0.00000 -0.00013 -0.00013 2.02847 A1 0.98614 0.00400 0.00000 0.01301 0.01344 0.99958 A2 2.12955 -0.00331 0.00000 -0.01443 -0.01501 2.11454 A3 2.09124 0.00089 0.00000 -0.00482 -0.00531 2.08593 A4 2.33263 -0.00249 0.00000 0.00929 0.00864 2.34127 A5 1.68119 0.00056 0.00000 0.02066 0.02109 1.70228 A6 2.00725 0.00157 0.00000 -0.00051 -0.00128 2.00597 A7 2.22302 -0.00755 0.00000 -0.02842 -0.02841 2.19461 A8 2.03235 0.00310 0.00000 0.01173 0.01161 2.04397 A9 1.99997 0.00467 0.00000 0.01580 0.01597 2.01594 A10 0.87670 -0.00175 0.00000 -0.01641 -0.01554 0.86116 A11 2.05757 0.00614 0.00000 0.03045 0.03026 2.08783 A12 2.16344 -0.00487 0.00000 -0.02462 -0.02468 2.13876 A13 2.30967 0.00316 0.00000 0.02000 0.02012 2.32979 A14 1.58533 0.00088 0.00000 -0.01067 -0.01132 1.57401 A15 2.06207 -0.00135 0.00000 -0.00580 -0.00557 2.05651 A16 0.88643 0.00743 0.00000 0.05678 0.05708 0.94351 A17 1.65775 0.00000 0.00000 0.00917 0.01017 1.66792 A18 2.33818 -0.00328 0.00000 -0.00200 -0.00235 2.33583 A19 2.14219 0.00093 0.00000 0.00247 0.00078 2.14297 A20 2.08391 -0.00361 0.00000 -0.01854 -0.01937 2.06454 A21 2.04015 0.00172 0.00000 0.00134 0.00057 2.04073 A22 2.25092 -0.00795 0.00000 -0.02898 -0.02795 2.22297 A23 2.01037 0.00335 0.00000 0.00993 0.00931 2.01969 A24 1.99654 0.00485 0.00000 0.01580 0.01532 2.01186 A25 1.04256 -0.00504 0.00000 -0.04061 -0.03953 1.00303 A26 1.54243 0.00206 0.00000 -0.01404 -0.01459 1.52784 A27 2.33187 0.00318 0.00000 0.03071 0.03054 2.36242 A28 2.18320 -0.00590 0.00000 -0.01999 -0.02058 2.16262 A29 2.06092 0.00578 0.00000 0.02529 0.02531 2.08622 A30 2.02759 -0.00049 0.00000 -0.00155 -0.00137 2.02623 D1 1.18438 -0.00124 0.00000 0.00700 0.00807 1.19245 D2 -1.69055 -0.00320 0.00000 0.00813 0.00892 -1.68163 D3 -2.93072 -0.00187 0.00000 0.02789 0.02818 -2.90254 D4 0.47753 -0.00382 0.00000 0.02902 0.02902 0.50656 D5 -0.15735 -0.00428 0.00000 -0.03574 -0.03518 -0.19253 D6 -3.03229 -0.00624 0.00000 -0.03460 -0.03433 -3.06661 D7 -3.05896 -0.00343 0.00000 0.04395 0.04420 -3.01475 D8 0.90242 0.00297 0.00000 0.03459 0.03411 0.93654 D9 -1.29001 -0.00071 0.00000 0.03324 0.03333 -1.25669 D10 1.40362 -0.00299 0.00000 0.05834 0.05862 1.46224 D11 -0.91818 0.00342 0.00000 0.04899 0.04853 -0.86965 D12 -3.11062 -0.00027 0.00000 0.04763 0.04774 -3.06287 D13 -0.93356 -0.00385 0.00000 0.01970 0.01983 -0.91373 D14 3.02782 0.00255 0.00000 0.01035 0.00974 3.03756 D15 0.83539 -0.00114 0.00000 0.00899 0.00895 0.84433 D16 -0.98284 0.00098 0.00000 0.04950 0.04961 -0.93322 D17 -3.13701 0.00099 0.00000 0.04454 0.04439 -3.09262 D18 0.02033 0.00719 0.00000 0.04272 0.04319 0.06352 D19 1.89628 0.00274 0.00000 0.04801 0.04835 1.94463 D20 -0.25789 0.00275 0.00000 0.04306 0.04312 -0.21477 D21 2.89945 0.00896 0.00000 0.04124 0.04192 2.94137 D22 -2.95437 -0.00373 0.00000 0.07396 0.07301 -2.88136 D23 -0.70267 -0.00650 0.00000 0.03728 0.03725 -0.66542 D24 1.66464 -0.00709 0.00000 0.05091 0.05069 1.71532 D25 -1.31846 0.00189 0.00000 0.09184 0.09140 -1.22706 D26 0.93325 -0.00088 0.00000 0.05516 0.05563 0.98888 D27 -2.98263 -0.00147 0.00000 0.06880 0.06907 -2.91356 D28 0.96187 0.00337 0.00000 0.08580 0.08485 1.04672 D29 -3.06962 0.00060 0.00000 0.04913 0.04909 -3.02053 D30 -0.70231 0.00001 0.00000 0.06276 0.06252 -0.63979 D31 1.01041 0.00121 0.00000 0.01028 0.01057 1.02098 D32 -1.87504 -0.00097 0.00000 0.02327 0.02343 -1.85160 D33 -0.15831 -0.00548 0.00000 -0.06145 -0.06108 -0.21939 D34 -3.04375 -0.00766 0.00000 -0.04846 -0.04822 -3.09197 D35 -3.09701 0.00004 0.00000 0.02572 0.02587 -3.07115 D36 0.30073 -0.00215 0.00000 0.03870 0.03874 0.33946 D37 -1.01599 0.00118 0.00000 0.08238 0.08236 -0.93363 D38 0.08796 0.00494 0.00000 0.03639 0.03699 0.12495 D39 3.06069 0.00052 0.00000 0.06393 0.06381 3.12450 D40 1.87112 0.00319 0.00000 0.06883 0.06885 1.93998 D41 2.97507 0.00695 0.00000 0.02285 0.02348 2.99855 D42 -0.33538 0.00253 0.00000 0.05039 0.05030 -0.28508 Item Value Threshold Converged? Maximum Force 0.030717 0.000450 NO RMS Force 0.005262 0.000300 NO Maximum Displacement 0.178048 0.001800 NO RMS Displacement 0.060318 0.001200 NO Predicted change in Energy=-1.287678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192921 -1.013152 0.498592 2 6 0 1.708416 -1.433243 -0.731346 3 6 0 1.029719 -0.648828 -1.640585 4 6 0 0.392635 -1.279893 1.917717 5 6 0 -0.500996 -0.710454 1.016831 6 6 0 -0.976304 -1.262099 -0.145665 7 1 0 2.891361 -1.608876 1.052447 8 1 0 1.645217 -2.496571 -0.897312 9 1 0 -0.655612 0.352562 1.119169 10 1 0 -0.788565 -2.271202 -0.447933 11 1 0 -1.679679 -0.713471 -0.742744 12 1 0 2.207325 0.034934 0.731505 13 1 0 0.658232 -1.087584 -2.546198 14 1 0 0.864623 0.398490 -1.487954 15 1 0 0.663555 -2.315947 1.889606 16 1 0 0.616890 -0.743588 2.818914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387072 0.000000 3 C 2.462083 1.379367 0.000000 4 C 2.307834 2.961812 3.669555 0.000000 5 C 2.759961 2.908616 3.067368 1.390839 0.000000 6 C 3.243614 2.753186 2.575852 2.476259 1.371724 7 H 1.072129 2.147586 3.411719 2.664686 3.509489 8 H 2.109280 1.078056 2.084573 3.312651 3.385319 9 H 3.219384 3.493155 3.385169 2.097954 1.079065 10 H 3.371626 2.649040 2.713056 2.823868 2.159668 11 H 4.077714 3.463724 2.855019 3.419557 2.117878 12 H 1.073751 2.131757 2.735160 2.535541 2.823476 13 H 3.410507 2.125101 1.072680 4.475943 3.765795 14 H 2.775513 2.153993 1.071181 3.826008 3.060820 15 H 2.443594 2.956397 3.921175 1.071259 2.166916 16 H 2.817877 3.777750 4.479569 1.072412 2.120913 6 7 8 9 10 6 C 0.000000 7 H 4.063811 0.000000 8 H 2.993537 2.478394 0.000000 9 H 2.076001 4.053728 4.180618 0.000000 10 H 1.070000 4.028855 2.485161 3.059024 0.000000 11 H 1.073420 4.991880 3.776012 2.377364 1.818659 12 H 3.547847 1.809149 3.062275 2.906473 3.960391 13 H 2.909419 4.267184 2.382899 4.151520 2.810140 14 H 2.819274 3.819794 3.056069 3.018330 3.307859 15 H 2.818167 2.482720 2.960270 3.074852 2.752225 16 H 3.405268 3.007049 4.235651 2.389548 3.870555 11 12 13 14 15 11 H 0.000000 12 H 4.224017 0.000000 13 H 2.976278 3.795138 0.000000 14 H 2.874938 2.619355 1.835999 0.000000 15 H 3.871426 3.041556 4.602745 4.337799 0.000000 16 H 4.237988 2.737308 5.376287 4.462603 1.827047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519834 1.494536 0.159893 2 6 0 -1.306324 0.476201 -0.358178 3 6 0 -1.735047 -0.640025 0.329492 4 6 0 1.636635 0.729610 -0.141144 5 6 0 1.330886 -0.546756 0.319119 6 6 0 0.598832 -1.511098 -0.325684 7 1 0 -0.406607 2.426235 -0.358351 8 1 0 -1.399311 0.424623 -1.430977 9 1 0 1.484051 -0.713253 1.374202 10 1 0 0.257364 -1.425364 -1.336105 11 1 0 0.452077 -2.465622 0.142905 12 1 0 -0.344045 1.540920 1.218140 13 1 0 -2.304570 -1.391546 -0.181880 14 1 0 -1.533356 -0.787850 1.371076 15 1 0 1.485215 1.031330 -1.157821 16 1 0 2.278294 1.345716 0.457817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600443 3.2670604 2.1786174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3825617337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.002088 -0.001523 -0.011179 Ang= 1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. 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) = -231.585776584 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016958339 0.012220176 0.031876814 2 6 -0.011513075 0.007605196 -0.024785615 3 6 -0.003865954 -0.024258444 0.035053969 4 6 0.035321482 -0.001994472 -0.033286508 5 6 -0.018086517 -0.001111500 -0.021436329 6 6 0.008849768 0.014561418 0.009271312 7 1 -0.001047965 -0.002295280 -0.000554304 8 1 0.012554518 0.000612706 -0.005123912 9 1 -0.008825289 -0.002882577 0.007136585 10 1 -0.004988227 -0.003020035 0.006894886 11 1 0.001069630 -0.000355598 -0.001103104 12 1 0.008381488 0.001008065 -0.005960042 13 1 -0.000697790 0.002138265 -0.000371195 14 1 0.007487960 0.001720989 -0.002856292 15 1 -0.013942936 -0.003465517 0.006106391 16 1 0.006261245 -0.000483390 -0.000862656 ------------------------------------------------------------------- Cartesian Forces: Max 0.035321482 RMS 0.013298542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026389180 RMS 0.007097782 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06296 0.00375 0.00983 0.01554 0.01722 Eigenvalues --- 0.02077 0.02218 0.02358 0.02575 0.02780 Eigenvalues --- 0.02817 0.02996 0.03238 0.04828 0.05920 Eigenvalues --- 0.06676 0.08543 0.09109 0.09626 0.11593 Eigenvalues --- 0.11908 0.12554 0.13649 0.14060 0.15517 Eigenvalues --- 0.15567 0.18557 0.21684 0.34430 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34499 0.34598 0.34608 0.35516 0.37444 Eigenvalues --- 0.39017 0.396671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 A16 D4 D3 D37 1 0.24601 0.21887 0.21029 0.20984 0.19872 D39 D36 D25 R7 D24 1 0.19506 0.18610 0.17687 -0.17372 0.17209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03235 0.12354 0.03113 -0.06296 2 R2 -0.63776 -0.03436 -0.03193 0.00375 3 R3 0.00276 0.00340 -0.00158 0.00983 4 R4 0.00221 0.00025 0.00197 0.01554 5 R5 -0.04102 -0.08763 -0.01050 0.01722 6 R6 0.00063 -0.00173 0.00137 0.02077 7 R7 0.66540 -0.17372 0.00476 0.02218 8 R8 -0.00085 -0.00084 -0.00027 0.02358 9 R9 -0.00031 0.00324 -0.00259 0.02575 10 R10 -0.02826 0.09837 0.00591 0.02780 11 R11 -0.00031 -0.00166 -0.00824 0.02817 12 R12 -0.00084 0.00324 0.00313 0.02996 13 R13 0.03808 -0.10986 0.00171 0.03238 14 R14 0.00059 -0.00143 -0.00535 0.04828 15 R15 0.00239 0.00131 0.00966 0.05920 16 R16 0.00271 -0.00024 -0.00132 0.06676 17 A1 0.08863 0.15818 0.00130 0.08543 18 A2 -0.00528 -0.07426 0.00010 0.09109 19 A3 -0.00411 -0.00883 0.00077 0.09626 20 A4 -0.02630 -0.02421 -0.00029 0.11593 21 A5 0.00861 0.06227 -0.00489 0.11908 22 A6 -0.01604 -0.00801 -0.00128 0.12554 23 A7 0.00341 -0.01982 0.00034 0.13649 24 A8 0.00280 -0.01045 -0.00033 0.14060 25 A9 -0.00459 0.02919 0.00246 0.15517 26 A10 -0.07499 -0.16150 0.00216 0.15567 27 A11 -0.00717 0.07561 -0.02733 0.18557 28 A12 -0.00545 -0.05653 -0.00828 0.21684 29 A13 0.02043 0.05988 0.00071 0.34430 30 A14 0.00822 -0.04504 0.00005 0.34437 31 A15 0.01325 -0.01662 0.00002 0.34437 32 A16 -0.07181 0.21887 -0.00015 0.34438 33 A17 -0.00018 0.02808 -0.00018 0.34441 34 A18 0.01698 -0.02837 0.00000 0.34442 35 A19 0.00610 0.02422 -0.00013 0.34445 36 A20 -0.00785 -0.09007 -0.00049 0.34499 37 A21 0.01553 0.00068 0.00002 0.34598 38 A22 -0.01543 -0.04405 -0.00059 0.34608 39 A23 0.00357 0.00147 0.00242 0.35516 40 A24 0.01341 0.03178 -0.00258 0.37444 41 A25 0.08259 -0.15026 0.00735 0.39017 42 A26 -0.00010 -0.06427 -0.03370 0.39667 43 A27 -0.02264 0.05041 0.000001000.00000 44 A28 0.00422 -0.02749 0.000001000.00000 45 A29 0.00309 0.06341 0.000001000.00000 46 A30 -0.01619 -0.00821 0.000001000.00000 47 D1 0.07544 0.16768 0.000001000.00000 48 D2 0.06872 0.16814 0.000001000.00000 49 D3 0.07045 0.20984 0.000001000.00000 50 D4 0.06374 0.21029 0.000001000.00000 51 D5 -0.00131 -0.03507 0.000001000.00000 52 D6 -0.00802 -0.03462 0.000001000.00000 53 D7 -0.01339 0.16545 0.000001000.00000 54 D8 0.03586 0.04340 0.000001000.00000 55 D9 0.07672 0.10049 0.000001000.00000 56 D10 -0.09175 0.12984 0.000001000.00000 57 D11 -0.04251 0.00779 0.000001000.00000 58 D12 -0.00164 0.06487 0.000001000.00000 59 D13 -0.04391 0.07786 0.000001000.00000 60 D14 0.00534 -0.04419 0.000001000.00000 61 D15 0.04620 0.01290 0.000001000.00000 62 D16 0.06745 0.16244 0.000001000.00000 63 D17 0.04401 0.15042 0.000001000.00000 64 D18 -0.00807 -0.05271 0.000001000.00000 65 D19 0.07504 0.15679 0.000001000.00000 66 D20 0.05161 0.14477 0.000001000.00000 67 D21 -0.00047 -0.05836 0.000001000.00000 68 D22 0.00094 0.24601 0.000001000.00000 69 D23 0.03949 0.16149 0.000001000.00000 70 D24 0.08672 0.17209 0.000001000.00000 71 D25 -0.09240 0.17687 0.000001000.00000 72 D26 -0.05386 0.09235 0.000001000.00000 73 D27 -0.00663 0.10294 0.000001000.00000 74 D28 -0.04449 0.14258 0.000001000.00000 75 D29 -0.00595 0.05806 0.000001000.00000 76 D30 0.04129 0.06865 0.000001000.00000 77 D31 -0.05971 0.10027 0.000001000.00000 78 D32 -0.06923 0.14433 0.000001000.00000 79 D33 0.01335 -0.12267 0.000001000.00000 80 D34 0.00383 -0.07861 0.000001000.00000 81 D35 -0.04492 0.14204 0.000001000.00000 82 D36 -0.05444 0.18610 0.000001000.00000 83 D37 -0.08343 0.19872 0.000001000.00000 84 D38 0.00503 -0.04582 0.000001000.00000 85 D39 -0.07353 0.19506 0.000001000.00000 86 D40 -0.07522 0.15091 0.000001000.00000 87 D41 0.01324 -0.09363 0.000001000.00000 88 D42 -0.06531 0.14725 0.000001000.00000 RFO step: Lambda0=1.279155479D-02 Lambda=-3.72547370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.05814042 RMS(Int)= 0.00787407 Iteration 2 RMS(Cart)= 0.01155347 RMS(Int)= 0.00080493 Iteration 3 RMS(Cart)= 0.00002265 RMS(Int)= 0.00080476 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00080476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62119 0.02175 0.00000 -0.00040 -0.00025 2.62093 R2 6.12954 -0.00196 0.00000 -0.03181 -0.03173 6.09781 R3 2.02603 0.00031 0.00000 0.00056 0.00056 2.02659 R4 2.02909 -0.00020 0.00000 0.00130 0.00130 2.03039 R5 2.60663 -0.01679 0.00000 0.00209 0.00239 2.60901 R6 2.03723 -0.00055 0.00000 -0.00057 -0.00057 2.03666 R7 6.93445 -0.02639 0.00000 -0.27328 -0.27368 6.66077 R8 2.02707 -0.00032 0.00000 0.00032 0.00032 2.02740 R9 2.02424 0.00012 0.00000 -0.00006 -0.00006 2.02417 R10 2.62831 0.01800 0.00000 0.00078 0.00104 2.62934 R11 2.02439 -0.00033 0.00000 0.00183 0.00183 2.02622 R12 2.02657 0.00034 0.00000 -0.00020 -0.00020 2.02637 R13 2.59218 -0.01979 0.00000 0.01019 0.01032 2.60251 R14 2.03914 -0.00090 0.00000 -0.00097 -0.00097 2.03816 R15 2.02201 0.00003 0.00000 0.00190 0.00190 2.02390 R16 2.02847 -0.00027 0.00000 0.00045 0.00045 2.02892 A1 0.99958 0.00981 0.00000 -0.04101 -0.03946 0.96012 A2 2.11454 -0.00659 0.00000 0.00524 0.00520 2.11973 A3 2.08593 0.00169 0.00000 0.00310 0.00228 2.08821 A4 2.34127 -0.00489 0.00000 0.01511 0.01481 2.35607 A5 1.70228 0.00249 0.00000 -0.00529 -0.00574 1.69654 A6 2.00597 0.00168 0.00000 0.00380 0.00389 2.00986 A7 2.19461 -0.00628 0.00000 -0.02238 -0.02186 2.17275 A8 2.04397 0.00085 0.00000 0.01077 0.01061 2.05458 A9 2.01594 0.00558 0.00000 0.00848 0.00804 2.02397 A10 0.86116 -0.01068 0.00000 0.02864 0.02915 0.89030 A11 2.08783 0.01058 0.00000 0.01498 0.01391 2.10174 A12 2.13876 -0.00755 0.00000 -0.01279 -0.01630 2.12247 A13 2.32979 0.00638 0.00000 -0.00024 -0.00160 2.32818 A14 1.57401 0.00221 0.00000 0.04121 0.04339 1.61740 A15 2.05651 -0.00305 0.00000 -0.00370 -0.00564 2.05086 A16 0.94351 0.01363 0.00000 -0.02442 -0.02385 0.91966 A17 1.66792 0.00156 0.00000 0.01286 0.01195 1.67987 A18 2.33583 -0.00578 0.00000 -0.00264 -0.00197 2.33386 A19 2.14297 0.00238 0.00000 -0.01321 -0.01341 2.12956 A20 2.06454 -0.00708 0.00000 0.01402 0.01408 2.07862 A21 2.04073 0.00190 0.00000 0.00004 0.00011 2.04084 A22 2.22297 -0.00846 0.00000 -0.02229 -0.02242 2.20055 A23 2.01969 0.00247 0.00000 0.01066 0.01097 2.03066 A24 2.01186 0.00600 0.00000 0.01157 0.01140 2.02325 A25 1.00303 -0.01316 0.00000 -0.01720 -0.01678 0.98625 A26 1.52784 0.00353 0.00000 0.06040 0.06114 1.58899 A27 2.36242 0.00532 0.00000 0.01056 0.00952 2.37194 A28 2.16262 -0.00773 0.00000 -0.02643 -0.02780 2.13482 A29 2.08622 0.00990 0.00000 0.01554 0.01464 2.10087 A30 2.02623 -0.00208 0.00000 -0.00197 -0.00466 2.02157 D1 1.19245 0.00325 0.00000 -0.09699 -0.09756 1.09489 D2 -1.68163 0.00164 0.00000 -0.08438 -0.08499 -1.76662 D3 -2.90254 0.00243 0.00000 -0.09209 -0.09190 -2.99444 D4 0.50656 0.00081 0.00000 -0.07947 -0.07932 0.42724 D5 -0.19253 -0.00573 0.00000 -0.05876 -0.05929 -0.25182 D6 -3.06661 -0.00734 0.00000 -0.04615 -0.04672 -3.11333 D7 -3.01475 -0.00240 0.00000 -0.06933 -0.06912 -3.08387 D8 0.93654 0.00259 0.00000 0.01084 0.01159 0.94813 D9 -1.25669 -0.00200 0.00000 -0.06657 -0.06692 -1.32360 D10 1.46224 -0.00318 0.00000 -0.03589 -0.03593 1.42631 D11 -0.86965 0.00182 0.00000 0.04429 0.04477 -0.82488 D12 -3.06287 -0.00278 0.00000 -0.03313 -0.03373 -3.09660 D13 -0.91373 -0.00421 0.00000 -0.05289 -0.05239 -0.96613 D14 3.03756 0.00079 0.00000 0.02729 0.02831 3.06587 D15 0.84433 -0.00381 0.00000 -0.05013 -0.05019 0.79414 D16 -0.93322 0.00527 0.00000 -0.01490 -0.01496 -0.94819 D17 -3.09262 0.00492 0.00000 -0.00796 -0.00837 -3.10099 D18 0.06352 0.00617 0.00000 0.11787 0.11707 0.18058 D19 1.94463 0.00626 0.00000 -0.02693 -0.02689 1.91774 D20 -0.21477 0.00591 0.00000 -0.01999 -0.02030 -0.23507 D21 2.94137 0.00716 0.00000 0.10584 0.10514 3.04651 D22 -2.88136 -0.00282 0.00000 -0.10843 -0.10725 -2.98861 D23 -0.66542 -0.00680 0.00000 -0.12606 -0.12499 -0.79041 D24 1.71532 -0.00768 0.00000 -0.10980 -0.10903 1.60629 D25 -1.22706 -0.00045 0.00000 -0.05930 -0.05919 -1.28625 D26 0.98888 -0.00442 0.00000 -0.07693 -0.07693 0.91195 D27 -2.91356 -0.00531 0.00000 -0.06067 -0.06097 -2.97454 D28 1.04672 0.00259 0.00000 -0.01406 -0.01390 1.03282 D29 -3.02053 -0.00138 0.00000 -0.03169 -0.03164 -3.05217 D30 -0.63979 -0.00227 0.00000 -0.01543 -0.01568 -0.65547 D31 1.02098 0.00419 0.00000 -0.03980 -0.04066 0.98031 D32 -1.85160 0.00300 0.00000 -0.04185 -0.04273 -1.89433 D33 -0.21939 -0.00855 0.00000 -0.05002 -0.05062 -0.27001 D34 -3.09197 -0.00974 0.00000 -0.05207 -0.05269 3.13853 D35 -3.07115 0.00254 0.00000 -0.05368 -0.05399 -3.12513 D36 0.33946 0.00135 0.00000 -0.05574 -0.05605 0.28341 D37 -0.93363 0.00446 0.00000 -0.01618 -0.01709 -0.95072 D38 0.12495 0.00395 0.00000 0.09266 0.09150 0.21645 D39 3.12450 0.00465 0.00000 -0.01933 -0.01932 3.10518 D40 1.93998 0.00519 0.00000 -0.01423 -0.01506 1.92492 D41 2.99855 0.00469 0.00000 0.09461 0.09353 3.09208 D42 -0.28508 0.00539 0.00000 -0.01737 -0.01729 -0.30237 Item Value Threshold Converged? Maximum Force 0.026389 0.000450 NO RMS Force 0.007098 0.000300 NO Maximum Displacement 0.194850 0.001800 NO RMS Displacement 0.065655 0.001200 NO Predicted change in Energy=-1.324760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202554 -0.970256 0.519157 2 6 0 1.701153 -1.438482 -0.686230 3 6 0 0.941298 -0.688030 -1.561208 4 6 0 0.405199 -1.315389 1.865559 5 6 0 -0.465876 -0.694990 0.975448 6 6 0 -0.931068 -1.225785 -0.207132 7 1 0 2.896070 -1.547495 1.098754 8 1 0 1.684819 -2.504790 -0.842035 9 1 0 -0.602656 0.367398 1.101514 10 1 0 -0.808680 -2.259789 -0.457940 11 1 0 -1.629921 -0.677687 -0.810400 12 1 0 2.209182 0.085651 0.717736 13 1 0 0.555122 -1.127923 -2.460304 14 1 0 0.823052 0.369353 -1.437456 15 1 0 0.605707 -2.367896 1.824298 16 1 0 0.683785 -0.802814 2.765282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386939 0.000000 3 C 2.449151 1.380631 0.000000 4 C 2.272092 2.864660 3.524729 0.000000 5 C 2.721119 2.830188 2.900829 1.391389 0.000000 6 C 3.226822 2.683908 2.372437 2.467729 1.377187 7 H 1.072428 2.150786 3.411042 2.616544 3.470540 8 H 2.115582 1.077754 2.090609 3.222292 3.347254 9 H 3.161908 3.429981 3.253892 2.105067 1.078550 10 H 3.418355 2.650646 2.598086 2.786403 2.149585 11 H 4.067085 3.419105 2.678616 3.421861 2.131795 12 H 1.074438 2.133588 2.720239 2.556320 2.798527 13 H 3.408238 2.134753 1.072852 4.332518 3.610299 14 H 2.743340 2.145616 1.071147 3.731336 2.935347 15 H 2.491327 2.892502 3.794236 1.072230 2.160429 16 H 2.716574 3.654046 4.335667 1.072308 2.129989 6 7 8 9 10 6 C 0.000000 7 H 4.056578 0.000000 8 H 2.980238 2.479961 0.000000 9 H 2.087736 3.988472 4.154442 0.000000 10 H 1.071004 4.081156 2.534776 3.062100 0.000000 11 H 1.073656 4.988590 3.785076 2.408919 1.817062 12 H 3.526531 1.812224 3.068913 2.851860 3.998850 13 H 2.700948 4.280534 2.406402 4.032739 2.674049 14 H 2.671160 3.795269 3.059062 2.911875 3.245672 15 H 2.791560 2.538747 2.879680 3.076426 2.687153 16 H 3.409091 2.868113 4.112363 2.406751 3.839192 11 12 13 14 15 11 H 0.000000 12 H 4.201975 0.000000 13 H 2.774762 3.782673 0.000000 14 H 2.739811 2.578119 1.832986 0.000000 15 H 3.846619 3.132971 4.460707 4.263662 0.000000 16 H 4.260797 2.703453 5.237271 4.365362 1.827848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452934 1.527076 0.201576 2 6 0 -1.246168 0.537067 -0.359016 3 6 0 -1.640397 -0.612892 0.295445 4 6 0 1.610740 0.659953 -0.187973 5 6 0 1.260088 -0.583329 0.328996 6 6 0 0.469580 -1.525667 -0.290471 7 1 0 -0.284828 2.460134 -0.299666 8 1 0 -1.359502 0.532479 -1.430785 9 1 0 1.423381 -0.725766 1.385554 10 1 0 0.204640 -1.459401 -1.326070 11 1 0 0.283926 -2.472645 0.180171 12 1 0 -0.297494 1.545147 1.264557 13 1 0 -2.224853 -1.354562 -0.213816 14 1 0 -1.488218 -0.740000 1.348080 15 1 0 1.489481 0.898567 -1.226258 16 1 0 2.248017 1.302804 0.386890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5142776 3.5467103 2.2895836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1643233610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.000617 -0.002201 0.018600 Ang= 2.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724357. 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) = -231.596998455 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017177178 0.001714300 0.015437251 2 6 0.004032337 0.006424473 -0.015027914 3 6 -0.007172673 -0.018658538 0.029788250 4 6 0.021921519 0.006809669 -0.033158226 5 6 -0.015490497 -0.002862446 -0.004224695 6 6 0.010705729 0.011290277 0.004040846 7 1 -0.000405676 -0.001945527 -0.001162256 8 1 0.009806934 0.001087369 -0.003543924 9 1 -0.006457916 -0.002423390 0.005320075 10 1 -0.004739186 -0.001914110 0.004934739 11 1 0.000334903 0.000047707 0.000601480 12 1 0.005530461 -0.000089787 -0.004088657 13 1 0.000713330 0.001548733 -0.000411825 14 1 0.004983037 0.001299307 -0.003025256 15 1 -0.009271495 -0.001269485 0.004388296 16 1 0.002686372 -0.001058553 0.000131817 ------------------------------------------------------------------- Cartesian Forces: Max 0.033158226 RMS 0.009896019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017656530 RMS 0.004510551 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06464 0.00558 0.00978 0.01557 0.01682 Eigenvalues --- 0.02111 0.02139 0.02373 0.02629 0.02701 Eigenvalues --- 0.02735 0.03089 0.03219 0.04833 0.06445 Eigenvalues --- 0.07268 0.08821 0.09144 0.09690 0.11746 Eigenvalues --- 0.11912 0.12569 0.13639 0.13863 0.15464 Eigenvalues --- 0.15556 0.18506 0.21685 0.34430 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34500 0.34599 0.34608 0.36157 0.37365 Eigenvalues --- 0.39059 0.398641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D3 D4 A16 D39 1 0.23895 0.21266 0.20699 0.19637 0.19614 D37 A10 D1 D36 R7 1 0.18978 -0.18293 0.18235 0.18126 -0.18107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03327 0.13287 0.01741 -0.06464 2 R2 -0.64123 -0.05416 -0.02580 0.00558 3 R3 0.00245 0.00343 -0.00350 0.00978 4 R4 0.00191 0.00163 0.00134 0.01557 5 R5 -0.03690 -0.08602 -0.00676 0.01682 6 R6 0.00045 -0.00100 0.00008 0.02111 7 R7 0.66520 -0.18107 0.00270 0.02139 8 R8 -0.00113 -0.00012 0.00028 0.02373 9 R9 -0.00060 0.00272 -0.00051 0.02629 10 R10 -0.02996 0.10694 -0.00090 0.02701 11 R11 -0.00064 -0.00063 0.00734 0.02735 12 R12 -0.00111 0.00297 0.00321 0.03089 13 R13 0.03482 -0.10461 -0.00082 0.03219 14 R14 0.00043 -0.00053 -0.00269 0.04833 15 R15 0.00202 0.00120 -0.00379 0.06445 16 R16 0.00241 0.00046 -0.00330 0.07268 17 A1 0.08330 0.13506 0.00184 0.08821 18 A2 -0.00210 -0.06563 0.00097 0.09144 19 A3 -0.00456 -0.00710 0.00267 0.09690 20 A4 -0.02455 -0.02505 0.00066 0.11746 21 A5 0.00859 0.06978 -0.00233 0.11912 22 A6 -0.01583 -0.00773 0.00110 0.12569 23 A7 0.00115 -0.02708 -0.00134 0.13639 24 A8 0.00435 -0.00173 -0.00156 0.13863 25 A9 -0.00424 0.02900 0.00054 0.15464 26 A10 -0.07332 -0.18293 0.00033 0.15556 27 A11 -0.00823 0.08443 -0.01578 0.18506 28 A12 0.00000 -0.04947 -0.00837 0.21685 29 A13 0.02112 0.05230 0.00056 0.34430 30 A14 0.00077 -0.03938 0.00002 0.34437 31 A15 0.01474 -0.00992 -0.00005 0.34437 32 A16 -0.07074 0.19637 -0.00019 0.34438 33 A17 -0.00274 0.04168 0.00012 0.34441 34 A18 0.01786 -0.03690 0.00032 0.34442 35 A19 0.00642 0.01805 -0.00042 0.34445 36 A20 -0.00823 -0.08065 0.00027 0.34500 37 A21 0.01554 0.00125 -0.00014 0.34599 38 A22 -0.00807 -0.04788 -0.00051 0.34608 39 A23 -0.00019 0.00535 -0.01235 0.36157 40 A24 0.00939 0.03278 0.00060 0.37365 41 A25 0.07904 -0.16550 0.00047 0.39059 42 A26 0.00294 -0.06446 0.01263 0.39864 43 A27 -0.02218 0.04927 0.000001000.00000 44 A28 -0.00063 -0.02043 0.000001000.00000 45 A29 0.00263 0.07416 0.000001000.00000 46 A30 -0.01653 -0.00236 0.000001000.00000 47 D1 0.07692 0.18235 0.000001000.00000 48 D2 0.07214 0.17668 0.000001000.00000 49 D3 0.06806 0.21266 0.000001000.00000 50 D4 0.06328 0.20699 0.000001000.00000 51 D5 -0.00113 -0.02377 0.000001000.00000 52 D6 -0.00591 -0.02944 0.000001000.00000 53 D7 -0.00587 0.16427 0.000001000.00000 54 D8 0.03789 0.05222 0.000001000.00000 55 D9 0.08170 0.10017 0.000001000.00000 56 D10 -0.08828 0.13170 0.000001000.00000 57 D11 -0.04452 0.01965 0.000001000.00000 58 D12 -0.00071 0.06760 0.000001000.00000 59 D13 -0.04113 0.06599 0.000001000.00000 60 D14 0.00263 -0.04605 0.000001000.00000 61 D15 0.04644 0.00190 0.000001000.00000 62 D16 0.06811 0.14049 0.000001000.00000 63 D17 0.04838 0.15295 0.000001000.00000 64 D18 -0.00862 -0.06117 0.000001000.00000 65 D19 0.07404 0.14182 0.000001000.00000 66 D20 0.05431 0.15427 0.000001000.00000 67 D21 -0.00269 -0.05985 0.000001000.00000 68 D22 0.00008 0.23895 0.000001000.00000 69 D23 0.04046 0.14500 0.000001000.00000 70 D24 0.08612 0.16681 0.000001000.00000 71 D25 -0.08928 0.17794 0.000001000.00000 72 D26 -0.04890 0.08399 0.000001000.00000 73 D27 -0.00323 0.10580 0.000001000.00000 74 D28 -0.04379 0.15813 0.000001000.00000 75 D29 -0.00341 0.06418 0.000001000.00000 76 D30 0.04225 0.08599 0.000001000.00000 77 D31 -0.06367 0.11648 0.000001000.00000 78 D32 -0.07037 0.15519 0.000001000.00000 79 D33 0.01156 -0.10903 0.000001000.00000 80 D34 0.00486 -0.07032 0.000001000.00000 81 D35 -0.04710 0.14256 0.000001000.00000 82 D36 -0.05380 0.18126 0.000001000.00000 83 D37 -0.07861 0.18978 0.000001000.00000 84 D38 0.00326 -0.05005 0.000001000.00000 85 D39 -0.06869 0.19614 0.000001000.00000 86 D40 -0.07320 0.14760 0.000001000.00000 87 D41 0.00867 -0.09223 0.000001000.00000 88 D42 -0.06328 0.15396 0.000001000.00000 RFO step: Lambda0=4.391416257D-03 Lambda=-2.63992941D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.05477414 RMS(Int)= 0.00776447 Iteration 2 RMS(Cart)= 0.01129135 RMS(Int)= 0.00093315 Iteration 3 RMS(Cart)= 0.00002653 RMS(Int)= 0.00093302 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00409 0.00000 -0.02061 -0.02127 2.59967 R2 6.09781 0.00149 0.00000 0.01510 0.01575 6.11356 R3 2.02659 0.00016 0.00000 0.00077 0.00077 2.02736 R4 2.03039 -0.00081 0.00000 -0.00160 -0.00160 2.02880 R5 2.60901 -0.01152 0.00000 -0.00271 -0.00226 2.60676 R6 2.03666 -0.00071 0.00000 -0.00214 -0.00214 2.03452 R7 6.66077 -0.01766 0.00000 -0.27148 -0.27189 6.38889 R8 2.02740 -0.00055 0.00000 -0.00116 -0.00116 2.02624 R9 2.02417 0.00038 0.00000 0.00136 0.00136 2.02553 R10 2.62934 0.00173 0.00000 -0.02053 -0.02016 2.60918 R11 2.02622 -0.00066 0.00000 -0.00035 -0.00035 2.02587 R12 2.02637 0.00030 0.00000 0.00057 0.00057 2.02694 R13 2.60251 -0.01408 0.00000 0.00059 -0.00008 2.60243 R14 2.03816 -0.00095 0.00000 -0.00269 -0.00269 2.03547 R15 2.02390 0.00015 0.00000 0.00245 0.00245 2.02635 R16 2.02892 -0.00053 0.00000 -0.00087 -0.00087 2.02805 A1 0.96012 0.01066 0.00000 0.02252 0.02183 0.98195 A2 2.11973 -0.00619 0.00000 -0.01661 -0.01648 2.10325 A3 2.08821 0.00119 0.00000 0.00948 0.00954 2.09775 A4 2.35607 -0.00173 0.00000 0.02778 0.02781 2.38389 A5 1.69654 -0.00163 0.00000 -0.02852 -0.02792 1.66862 A6 2.00986 0.00218 0.00000 0.00175 0.00162 2.01149 A7 2.17275 -0.00302 0.00000 -0.00411 -0.00513 2.16763 A8 2.05458 -0.00096 0.00000 -0.01341 -0.01380 2.04078 A9 2.02397 0.00372 0.00000 0.00439 0.00437 2.02834 A10 0.89030 -0.00203 0.00000 0.06630 0.06624 0.95654 A11 2.10174 0.00452 0.00000 -0.00460 -0.00716 2.09458 A12 2.12247 -0.00337 0.00000 -0.00111 -0.00500 2.11746 A13 2.32818 0.00490 0.00000 0.02679 0.02687 2.35506 A14 1.61740 -0.00085 0.00000 0.01413 0.01492 1.63232 A15 2.05086 -0.00158 0.00000 -0.01100 -0.01317 2.03769 A16 0.91966 0.01238 0.00000 0.03410 0.03474 0.95440 A17 1.67987 -0.00100 0.00000 -0.00830 -0.00929 1.67058 A18 2.33386 -0.00236 0.00000 0.01891 0.01996 2.35382 A19 2.12956 0.00190 0.00000 0.00089 0.00059 2.13015 A20 2.07862 -0.00593 0.00000 -0.00944 -0.01028 2.06833 A21 2.04084 0.00157 0.00000 -0.00383 -0.00393 2.03690 A22 2.20055 -0.00419 0.00000 -0.01141 -0.01136 2.18919 A23 2.03066 0.00029 0.00000 -0.00495 -0.00500 2.02566 A24 2.02325 0.00360 0.00000 0.00663 0.00576 2.02902 A25 0.98625 -0.00419 0.00000 0.01148 0.01174 0.99799 A26 1.58899 -0.00011 0.00000 0.03755 0.03814 1.62712 A27 2.37194 0.00448 0.00000 0.03135 0.03005 2.40199 A28 2.13482 -0.00319 0.00000 -0.01105 -0.01292 2.12190 A29 2.10087 0.00354 0.00000 -0.00840 -0.00957 2.09130 A30 2.02157 -0.00076 0.00000 -0.00626 -0.00943 2.01214 D1 1.09489 -0.00218 0.00000 -0.16202 -0.16086 0.93403 D2 -1.76662 -0.00168 0.00000 -0.10617 -0.10523 -1.87185 D3 -2.99444 0.00094 0.00000 -0.11475 -0.11471 -3.10915 D4 0.42724 0.00145 0.00000 -0.05890 -0.05909 0.36815 D5 -0.25182 -0.00677 0.00000 -0.12997 -0.12946 -0.38128 D6 -3.11333 -0.00626 0.00000 -0.07412 -0.07384 3.09602 D7 -3.08387 -0.00057 0.00000 -0.04157 -0.04101 -3.12488 D8 0.94813 0.00136 0.00000 0.01013 0.01116 0.95929 D9 -1.32360 -0.00121 0.00000 -0.05860 -0.05851 -1.38211 D10 1.42631 -0.00150 0.00000 -0.02220 -0.02214 1.40417 D11 -0.82488 0.00043 0.00000 0.02950 0.03003 -0.79485 D12 -3.09660 -0.00215 0.00000 -0.03923 -0.03964 -3.13625 D13 -0.96613 -0.00083 0.00000 -0.01480 -0.01501 -0.98114 D14 3.06587 0.00110 0.00000 0.03691 0.03716 3.10303 D15 0.79414 -0.00147 0.00000 -0.03182 -0.03251 0.76163 D16 -0.94819 0.00616 0.00000 0.06864 0.07027 -0.87791 D17 -3.10099 0.00279 0.00000 0.01992 0.02030 -3.08069 D18 0.18058 0.00658 0.00000 0.16409 0.16421 0.34480 D19 1.91774 0.00501 0.00000 0.01112 0.01240 1.93014 D20 -0.23507 0.00164 0.00000 -0.03761 -0.03757 -0.27264 D21 3.04651 0.00543 0.00000 0.10656 0.10634 -3.13034 D22 -2.98861 -0.00179 0.00000 -0.08829 -0.08787 -3.07647 D23 -0.79041 -0.00357 0.00000 -0.09419 -0.09330 -0.88371 D24 1.60629 -0.00506 0.00000 -0.09123 -0.09077 1.51552 D25 -1.28625 0.00007 0.00000 -0.05776 -0.05782 -1.34407 D26 0.91195 -0.00171 0.00000 -0.06366 -0.06325 0.84870 D27 -2.97454 -0.00321 0.00000 -0.06070 -0.06072 -3.03526 D28 1.03282 0.00090 0.00000 -0.03204 -0.03278 1.00004 D29 -3.05217 -0.00088 0.00000 -0.03795 -0.03821 -3.09038 D30 -0.65547 -0.00237 0.00000 -0.03498 -0.03568 -0.69115 D31 0.98031 0.00004 0.00000 -0.09051 -0.09207 0.88824 D32 -1.89433 0.00077 0.00000 -0.04729 -0.04891 -1.94324 D33 -0.27001 -0.00776 0.00000 -0.10781 -0.10837 -0.37839 D34 3.13853 -0.00704 0.00000 -0.06459 -0.06521 3.07332 D35 -3.12513 0.00210 0.00000 -0.05639 -0.05674 3.10131 D36 0.28341 0.00282 0.00000 -0.01317 -0.01358 0.26983 D37 -0.95072 0.00656 0.00000 0.06914 0.06778 -0.88294 D38 0.21645 0.00549 0.00000 0.14914 0.14804 0.36449 D39 3.10518 0.00341 0.00000 0.02500 0.02517 3.13035 D40 1.92492 0.00540 0.00000 0.02454 0.02310 1.94801 D41 3.09208 0.00433 0.00000 0.10454 0.10336 -3.08775 D42 -0.30237 0.00225 0.00000 -0.01960 -0.01951 -0.32188 Item Value Threshold Converged? Maximum Force 0.017657 0.000450 NO RMS Force 0.004511 0.000300 NO Maximum Displacement 0.271453 0.001800 NO RMS Displacement 0.058464 0.001200 NO Predicted change in Energy=-1.353720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212770 -0.970657 0.532792 2 6 0 1.752925 -1.438438 -0.676436 3 6 0 0.884370 -0.747342 -1.495488 4 6 0 0.418735 -1.309602 1.805605 5 6 0 -0.481774 -0.681981 0.968010 6 6 0 -0.921905 -1.171455 -0.241628 7 1 0 2.911533 -1.545630 1.109081 8 1 0 1.828465 -2.498314 -0.849848 9 1 0 -0.633740 0.370424 1.139901 10 1 0 -0.857992 -2.214497 -0.482061 11 1 0 -1.633893 -0.611197 -0.816900 12 1 0 2.201335 0.081852 0.744216 13 1 0 0.524783 -1.199409 -2.398831 14 1 0 0.753431 0.312288 -1.400976 15 1 0 0.597063 -2.365737 1.760249 16 1 0 0.713632 -0.809229 2.707359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375684 0.000000 3 C 2.434837 1.379437 0.000000 4 C 2.225646 2.820849 3.380853 0.000000 5 C 2.744688 2.875815 2.817702 1.380721 0.000000 6 C 3.235155 2.723059 2.239345 2.451034 1.377144 7 H 1.072834 2.131181 3.395649 2.599019 3.504330 8 H 2.095976 1.076622 2.091427 3.232925 3.455558 9 H 3.204637 3.502460 3.240267 2.091256 1.077124 10 H 3.465060 2.730739 2.493071 2.771694 2.143094 11 H 4.092394 3.489211 2.611640 3.402732 2.125628 12 H 1.073594 2.128521 2.727312 2.498070 2.798677 13 H 3.390581 2.128876 1.072239 4.207217 3.551972 14 H 2.741363 2.142193 1.071865 3.608977 2.850684 15 H 2.462399 2.851900 3.647132 1.072045 2.150946 16 H 2.646170 3.595288 4.206768 1.072612 2.114360 6 7 8 9 10 6 C 0.000000 7 H 4.081626 0.000000 8 H 3.113682 2.432703 0.000000 9 H 2.090228 4.030034 4.272143 0.000000 10 H 1.072300 4.145894 2.726329 3.059880 0.000000 11 H 1.073198 5.024288 3.943376 2.406856 1.812376 12 H 3.506749 1.812789 3.055703 2.877062 4.017020 13 H 2.597539 4.256981 2.405429 4.040937 2.572251 14 H 2.520383 3.796004 3.059236 2.895458 3.134602 15 H 2.782281 2.540348 2.889037 3.063705 2.677315 16 H 3.391565 2.815591 4.092625 2.379898 3.823242 11 12 13 14 15 11 H 0.000000 12 H 4.198377 0.000000 13 H 2.740142 3.785656 0.000000 14 H 2.625507 2.598340 1.825711 0.000000 15 H 3.833703 3.097854 4.320127 4.146036 0.000000 16 H 4.239161 2.619392 5.124556 4.258849 1.825739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692158 1.443615 0.231426 2 6 0 -1.352898 0.366500 -0.312408 3 6 0 -1.416321 -0.880657 0.273616 4 6 0 1.416361 0.896330 -0.224783 5 6 0 1.356749 -0.381569 0.294650 6 6 0 0.682543 -1.441856 -0.269055 7 1 0 -0.705741 2.396409 -0.261498 8 1 0 -1.568671 0.408274 -1.366358 9 1 0 1.619399 -0.482496 1.334373 10 1 0 0.422752 -1.452870 -1.309351 11 1 0 0.704801 -2.402897 0.208083 12 1 0 -0.487691 1.475872 1.284876 13 1 0 -1.903037 -1.688653 -0.236231 14 1 0 -1.226648 -1.014927 1.319986 15 1 0 1.234921 1.097847 -1.261966 16 1 0 1.944262 1.649262 0.327404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105001 3.6925759 2.3281176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8024437220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996413 -0.003539 -0.012771 -0.083574 Ang= -9.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.608642688 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009472652 0.005032180 0.011340862 2 6 0.000420553 -0.003779907 -0.005836010 3 6 -0.013559041 -0.006132089 0.019619417 4 6 0.013768622 0.002655198 -0.019639085 5 6 -0.004879584 0.003446908 0.001025123 6 6 0.011034131 0.001187798 -0.006878246 7 1 -0.000313755 -0.000831060 0.000309829 8 1 0.006875384 0.000459654 -0.003908039 9 1 -0.005446519 -0.000958700 0.003436125 10 1 -0.004149672 -0.001132064 0.004461278 11 1 -0.000132388 0.000230271 -0.000393277 12 1 0.004453056 0.000224514 -0.003078331 13 1 0.000762944 0.001567433 -0.001683676 14 1 0.005112635 0.000938891 -0.003404966 15 1 -0.006933424 -0.000845585 0.003505962 16 1 0.002459709 -0.002063442 0.001123034 ------------------------------------------------------------------- Cartesian Forces: Max 0.019639085 RMS 0.006421402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013432601 RMS 0.002770854 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06682 0.00938 0.01115 0.01580 0.01655 Eigenvalues --- 0.02172 0.02186 0.02373 0.02572 0.02632 Eigenvalues --- 0.02957 0.03225 0.03296 0.04993 0.06350 Eigenvalues --- 0.07390 0.08705 0.08992 0.09434 0.11586 Eigenvalues --- 0.12285 0.12567 0.13392 0.13903 0.15242 Eigenvalues --- 0.15385 0.18882 0.21548 0.34431 0.34437 Eigenvalues --- 0.34437 0.34438 0.34442 0.34442 0.34446 Eigenvalues --- 0.34507 0.34599 0.34609 0.37146 0.37618 Eigenvalues --- 0.39066 0.398651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D3 D4 A16 D39 1 0.23766 0.21232 0.20894 0.19740 0.19533 D37 A10 D1 D36 D2 1 0.19413 -0.19020 0.18349 0.18233 0.18011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03313 0.12681 0.00326 -0.06682 2 R2 -0.64941 -0.03666 0.00489 0.00938 3 R3 0.00210 0.00293 -0.01858 0.01115 4 R4 0.00161 0.00180 0.00083 0.01580 5 R5 -0.03372 -0.09329 0.00028 0.01655 6 R6 0.00024 -0.00188 -0.00147 0.02172 7 R7 0.66294 -0.13687 0.00097 0.02186 8 R8 -0.00144 -0.00088 0.00053 0.02373 9 R9 -0.00097 0.00270 -0.00021 0.02572 10 R10 -0.03082 0.10233 -0.00134 0.02632 11 R11 -0.00097 -0.00049 -0.00675 0.02957 12 R12 -0.00145 0.00233 0.00243 0.03225 13 R13 0.03319 -0.11039 0.00118 0.03296 14 R14 0.00023 -0.00121 -0.00226 0.04993 15 R15 0.00163 0.00112 -0.00328 0.06350 16 R16 0.00209 -0.00014 0.00623 0.07390 17 A1 0.07985 0.14299 -0.00183 0.08705 18 A2 -0.00024 -0.07070 -0.00139 0.08992 19 A3 -0.00665 -0.00454 0.00028 0.09434 20 A4 -0.01999 -0.02478 0.00138 0.11586 21 A5 0.00482 0.06192 -0.00046 0.12285 22 A6 -0.01611 -0.00739 0.00003 0.12567 23 A7 0.00022 -0.01613 0.00080 0.13392 24 A8 0.00803 -0.00564 0.00049 0.13903 25 A9 -0.00736 0.02153 0.00035 0.15242 26 A10 -0.07580 -0.19020 0.00054 0.15385 27 A11 -0.00586 0.08684 0.00340 0.18882 28 A12 0.00452 -0.03215 -0.00601 0.21548 29 A13 0.01838 0.04301 0.00069 0.34431 30 A14 -0.00052 -0.04322 0.00001 0.34437 31 A15 0.01599 0.00068 -0.00019 0.34437 32 A16 -0.07407 0.19740 0.00023 0.34438 33 A17 -0.00083 0.03911 -0.00007 0.34442 34 A18 0.01531 -0.04059 0.00007 0.34442 35 A19 0.00737 0.01865 -0.00029 0.34446 36 A20 -0.00579 -0.08853 -0.00115 0.34507 37 A21 0.01583 0.00102 0.00037 0.34599 38 A22 -0.00278 -0.03612 0.00012 0.34609 39 A23 -0.00555 -0.00220 0.00853 0.37146 40 A24 0.00913 0.02641 0.00470 0.37618 41 A25 0.07789 -0.16669 -0.00090 0.39066 42 A26 0.00178 -0.07372 0.00532 0.39865 43 A27 -0.01823 0.05035 0.000001000.00000 44 A28 -0.00562 -0.00227 0.000001000.00000 45 A29 0.00085 0.07639 0.000001000.00000 46 A30 -0.01615 0.00594 0.000001000.00000 47 D1 0.06989 0.18349 0.000001000.00000 48 D2 0.06805 0.18011 0.000001000.00000 49 D3 0.06333 0.21232 0.000001000.00000 50 D4 0.06150 0.20894 0.000001000.00000 51 D5 -0.00456 -0.01988 0.000001000.00000 52 D6 -0.00639 -0.02326 0.000001000.00000 53 D7 -0.00213 0.17357 0.000001000.00000 54 D8 0.03733 0.05420 0.000001000.00000 55 D9 0.08559 0.10219 0.000001000.00000 56 D10 -0.08738 0.13399 0.000001000.00000 57 D11 -0.04792 0.01462 0.000001000.00000 58 D12 0.00034 0.06261 0.000001000.00000 59 D13 -0.03900 0.07772 0.000001000.00000 60 D14 0.00045 -0.04165 0.000001000.00000 61 D15 0.04871 0.00634 0.000001000.00000 62 D16 0.06301 0.13029 0.000001000.00000 63 D17 0.05271 0.15409 0.000001000.00000 64 D18 -0.01063 -0.07603 0.000001000.00000 65 D19 0.06751 0.12899 0.000001000.00000 66 D20 0.05720 0.15279 0.000001000.00000 67 D21 -0.00614 -0.07733 0.000001000.00000 68 D22 -0.00009 0.23766 0.000001000.00000 69 D23 0.03855 0.15438 0.000001000.00000 70 D24 0.08577 0.16810 0.000001000.00000 71 D25 -0.08702 0.17522 0.000001000.00000 72 D26 -0.04838 0.09194 0.000001000.00000 73 D27 -0.00117 0.10566 0.000001000.00000 74 D28 -0.04006 0.15914 0.000001000.00000 75 D29 -0.00143 0.07587 0.000001000.00000 76 D30 0.04579 0.08958 0.000001000.00000 77 D31 -0.06118 0.12030 0.000001000.00000 78 D32 -0.06576 0.16081 0.000001000.00000 79 D33 0.01208 -0.09459 0.000001000.00000 80 D34 0.00750 -0.05408 0.000001000.00000 81 D35 -0.05049 0.14182 0.000001000.00000 82 D36 -0.05508 0.18233 0.000001000.00000 83 D37 -0.06921 0.19413 0.000001000.00000 84 D38 0.00570 -0.05635 0.000001000.00000 85 D39 -0.06298 0.19533 0.000001000.00000 86 D40 -0.06694 0.14903 0.000001000.00000 87 D41 0.00798 -0.10146 0.000001000.00000 88 D42 -0.06071 0.15022 0.000001000.00000 RFO step: Lambda0=1.590217465D-04 Lambda=-1.61370882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.03880963 RMS(Int)= 0.00639503 Iteration 2 RMS(Cart)= 0.00943778 RMS(Int)= 0.00051120 Iteration 3 RMS(Cart)= 0.00001270 RMS(Int)= 0.00051107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59967 0.00860 0.00000 0.01655 0.01669 2.61636 R2 6.11356 -0.00399 0.00000 -0.08735 -0.08738 6.02618 R3 2.02736 0.00041 0.00000 0.00205 0.00205 2.02941 R4 2.02880 -0.00043 0.00000 -0.00068 -0.00068 2.02812 R5 2.60676 0.00230 0.00000 0.00989 0.00981 2.61656 R6 2.03452 0.00066 0.00000 0.00140 0.00140 2.03592 R7 6.38889 -0.01343 0.00000 -0.25922 -0.25923 6.12965 R8 2.02624 0.00050 0.00000 0.00170 0.00170 2.02793 R9 2.02553 0.00000 0.00000 0.00099 0.00099 2.02652 R10 2.60918 0.00501 0.00000 0.00687 0.00679 2.61597 R11 2.02587 -0.00047 0.00000 -0.00019 -0.00019 2.02568 R12 2.02694 0.00066 0.00000 0.00214 0.00214 2.02908 R13 2.60243 0.00149 0.00000 0.00941 0.00954 2.61197 R14 2.03547 0.00038 0.00000 0.00081 0.00081 2.03628 R15 2.02635 -0.00015 0.00000 0.00179 0.00179 2.02815 R16 2.02805 0.00042 0.00000 0.00129 0.00129 2.02934 A1 0.98195 0.00032 0.00000 -0.00505 -0.00426 0.97769 A2 2.10325 0.00006 0.00000 0.00155 0.00127 2.10452 A3 2.09775 -0.00061 0.00000 -0.01427 -0.01456 2.08318 A4 2.38389 0.00039 0.00000 0.02716 0.02702 2.41091 A5 1.66862 0.00085 0.00000 0.00823 0.00761 1.67623 A6 2.01149 -0.00032 0.00000 -0.00525 -0.00590 2.00559 A7 2.16763 -0.00655 0.00000 -0.04225 -0.04236 2.12527 A8 2.04078 0.00290 0.00000 0.01577 0.01594 2.05672 A9 2.02834 0.00363 0.00000 0.02312 0.02305 2.05139 A10 0.95654 -0.00056 0.00000 0.02164 0.02157 0.97811 A11 2.09458 0.00252 0.00000 0.01289 0.01134 2.10593 A12 2.11746 -0.00214 0.00000 -0.02359 -0.02538 2.09209 A13 2.35506 0.00231 0.00000 0.03657 0.03576 2.39082 A14 1.63232 0.00093 0.00000 0.01943 0.02015 1.65248 A15 2.03769 -0.00144 0.00000 -0.01659 -0.01863 2.01906 A16 0.95440 0.00179 0.00000 0.01210 0.01231 0.96671 A17 1.67058 0.00099 0.00000 0.02032 0.02053 1.69111 A18 2.35382 0.00055 0.00000 0.02445 0.02415 2.37797 A19 2.13015 -0.00098 0.00000 -0.02499 -0.02623 2.10392 A20 2.06833 0.00051 0.00000 0.00993 0.00917 2.07750 A21 2.03690 -0.00085 0.00000 -0.01124 -0.01274 2.02416 A22 2.18919 -0.00683 0.00000 -0.04392 -0.04383 2.14536 A23 2.02566 0.00334 0.00000 0.01914 0.01900 2.04466 A24 2.02902 0.00338 0.00000 0.01945 0.01928 2.04830 A25 0.99799 -0.00202 0.00000 -0.00607 -0.00574 0.99225 A26 1.62712 0.00112 0.00000 0.02662 0.02645 1.65358 A27 2.40199 0.00117 0.00000 0.02033 0.02006 2.42205 A28 2.12190 -0.00222 0.00000 -0.02566 -0.02610 2.09580 A29 2.09130 0.00202 0.00000 0.01036 0.00986 2.10116 A30 2.01214 -0.00046 0.00000 -0.00857 -0.00992 2.00222 D1 0.93403 -0.00120 0.00000 -0.07023 -0.07042 0.86361 D2 -1.87185 -0.00196 0.00000 -0.06369 -0.06400 -1.93585 D3 -3.10915 -0.00067 0.00000 -0.03874 -0.03878 3.13526 D4 0.36815 -0.00144 0.00000 -0.03220 -0.03235 0.33580 D5 -0.38128 -0.00317 0.00000 -0.09012 -0.09019 -0.47147 D6 3.09602 -0.00393 0.00000 -0.08358 -0.08376 3.01225 D7 -3.12488 -0.00063 0.00000 -0.01339 -0.01314 -3.13802 D8 0.95929 0.00219 0.00000 0.03652 0.03690 0.99618 D9 -1.38211 -0.00005 0.00000 -0.01278 -0.01283 -1.39494 D10 1.40417 -0.00083 0.00000 0.00216 0.00228 1.40645 D11 -0.79485 0.00198 0.00000 0.05207 0.05231 -0.74254 D12 -3.13625 -0.00026 0.00000 0.00277 0.00258 -3.13366 D13 -0.98114 -0.00210 0.00000 -0.03557 -0.03548 -1.01662 D14 3.10303 0.00072 0.00000 0.01434 0.01456 3.11759 D15 0.76163 -0.00152 0.00000 -0.03496 -0.03517 0.72646 D16 -0.87791 0.00098 0.00000 0.03712 0.03708 -0.84083 D17 -3.08069 -0.00063 0.00000 -0.00672 -0.00675 -3.08743 D18 0.34480 0.00397 0.00000 0.10912 0.10833 0.45313 D19 1.93014 0.00163 0.00000 0.02946 0.02949 1.95962 D20 -0.27264 0.00002 0.00000 -0.01438 -0.01434 -0.28698 D21 -3.13034 0.00462 0.00000 0.10146 0.10074 -3.02960 D22 -3.07647 -0.00102 0.00000 -0.02564 -0.02566 -3.10213 D23 -0.88371 -0.00376 0.00000 -0.07866 -0.07889 -0.96259 D24 1.51552 -0.00312 0.00000 -0.03744 -0.03743 1.47809 D25 -1.34407 0.00103 0.00000 -0.00689 -0.00685 -1.35092 D26 0.84870 -0.00171 0.00000 -0.05991 -0.06008 0.78862 D27 -3.03526 -0.00106 0.00000 -0.01869 -0.01863 -3.05388 D28 1.00004 0.00229 0.00000 0.03082 0.03111 1.03115 D29 -3.09038 -0.00045 0.00000 -0.02219 -0.02212 -3.11250 D30 -0.69115 0.00019 0.00000 0.01903 0.01933 -0.67181 D31 0.88824 -0.00030 0.00000 -0.04375 -0.04418 0.84406 D32 -1.94324 -0.00060 0.00000 -0.02777 -0.02814 -1.97139 D33 -0.37839 -0.00429 0.00000 -0.10850 -0.10811 -0.48650 D34 3.07332 -0.00459 0.00000 -0.09252 -0.09208 2.98124 D35 3.10131 0.00040 0.00000 -0.01653 -0.01678 3.08453 D36 0.26983 0.00009 0.00000 -0.00055 -0.00075 0.26908 D37 -0.88294 0.00119 0.00000 0.04239 0.04263 -0.84031 D38 0.36449 0.00305 0.00000 0.09903 0.09867 0.46316 D39 3.13035 0.00092 0.00000 0.02282 0.02307 -3.12977 D40 1.94801 0.00148 0.00000 0.02631 0.02648 1.97450 D41 -3.08775 0.00334 0.00000 0.08295 0.08252 -3.00522 D42 -0.32188 0.00122 0.00000 0.00675 0.00693 -0.31496 Item Value Threshold Converged? Maximum Force 0.013433 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.129932 0.001800 NO RMS Displacement 0.045662 0.001200 NO Predicted change in Energy=-8.441432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184065 -0.962888 0.562164 2 6 0 1.743043 -1.456536 -0.653852 3 6 0 0.828721 -0.767022 -1.432169 4 6 0 0.459655 -1.309073 1.744526 5 6 0 -0.465786 -0.660819 0.944745 6 6 0 -0.887169 -1.160717 -0.273040 7 1 0 2.889420 -1.516521 1.153150 8 1 0 1.863012 -2.510466 -0.842392 9 1 0 -0.630291 0.387240 1.133501 10 1 0 -0.860679 -2.217402 -0.458990 11 1 0 -1.599533 -0.618160 -0.865823 12 1 0 2.187511 0.097193 0.729640 13 1 0 0.461438 -1.188892 -2.348003 14 1 0 0.752840 0.299391 -1.348362 15 1 0 0.561103 -2.375501 1.705718 16 1 0 0.782389 -0.838750 2.654230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384516 0.000000 3 C 2.419232 1.384627 0.000000 4 C 2.119295 2.724159 3.243673 0.000000 5 C 2.694313 2.840352 2.708643 1.384313 0.000000 6 C 3.188915 2.674049 2.107808 2.430332 1.382195 7 H 1.073918 2.140802 3.390000 2.509286 3.468870 8 H 2.114438 1.077362 2.111206 3.178820 3.469633 9 H 3.173306 3.496692 3.169180 2.106849 1.077552 10 H 3.447756 2.719605 2.429969 2.724669 2.132924 11 H 4.058768 3.452625 2.497864 3.395812 2.136671 12 H 1.073234 2.127364 2.695663 2.448073 2.767821 13 H 3.389335 2.141096 1.073137 4.094293 3.461329 14 H 2.700344 2.132165 1.072390 3.498438 2.768644 15 H 2.436636 2.794467 3.536263 1.071945 2.138625 16 H 2.521279 3.499703 4.087291 1.073743 2.124132 6 7 8 9 10 6 C 0.000000 7 H 4.052559 0.000000 8 H 3.116004 2.454307 0.000000 9 H 2.107253 4.001632 4.303187 0.000000 10 H 1.073249 4.141674 2.766112 3.061579 0.000000 11 H 1.073882 5.003399 3.945959 2.438761 1.808036 12 H 3.470066 1.810003 3.062103 2.861335 4.007699 13 H 2.474875 4.273231 2.444960 3.974536 2.524717 14 H 2.444967 3.757668 3.063296 2.842606 3.119082 15 H 2.736545 2.542486 2.864620 3.062612 2.594691 16 H 3.385261 2.674359 4.023525 2.410671 3.780541 11 12 13 14 15 11 H 0.000000 12 H 4.171203 0.000000 13 H 2.601960 3.755693 0.000000 14 H 2.570681 2.533230 1.816366 0.000000 15 H 3.790702 3.116432 4.225000 4.064384 0.000000 16 H 4.255935 2.560157 5.024733 4.161367 1.819409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748983 1.389752 0.246138 2 6 0 -1.358131 0.278271 -0.311026 3 6 0 -1.262438 -0.974229 0.271449 4 6 0 1.272438 0.982963 -0.243545 5 6 0 1.357938 -0.288842 0.296385 6 6 0 0.733738 -1.386816 -0.265123 7 1 0 -0.830830 2.351332 -0.224992 8 1 0 -1.633172 0.323913 -1.351688 9 1 0 1.663289 -0.366042 1.326880 10 1 0 0.524380 -1.406746 -1.317565 11 1 0 0.818485 -2.353769 0.194270 12 1 0 -0.573362 1.418371 1.304519 13 1 0 -1.699835 -1.832539 -0.201427 14 1 0 -1.093090 -1.060871 1.326832 15 1 0 1.118340 1.118951 -1.295603 16 1 0 1.738416 1.800807 0.273099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327706 3.9396745 2.4350874 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5313745471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999357 0.000462 -0.006004 -0.035353 Ang= 4.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.615795556 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008281706 -0.001741162 0.001643538 2 6 0.006427327 0.000252769 -0.003222620 3 6 -0.008899007 -0.005867100 0.012466688 4 6 0.006042021 0.005742439 -0.012301144 5 6 -0.006514542 0.001471616 0.005742577 6 6 0.008729224 0.001471713 -0.004271588 7 1 0.000579022 -0.000573622 -0.000941638 8 1 0.003475173 0.001529273 -0.001914476 9 1 -0.002657822 -0.001349225 0.001466099 10 1 -0.003164351 -0.000513076 0.002463086 11 1 -0.001214847 0.000533537 0.001251461 12 1 0.002806806 0.000340127 -0.001294922 13 1 0.002900800 0.000568629 -0.002021548 14 1 0.002903465 0.000804001 -0.002856515 15 1 -0.002989165 -0.000787715 0.002326956 16 1 -0.000142400 -0.001882204 0.001464046 ------------------------------------------------------------------- Cartesian Forces: Max 0.012466688 RMS 0.004332171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004314271 RMS 0.001710829 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06697 0.00893 0.01082 0.01593 0.01700 Eigenvalues --- 0.02142 0.02194 0.02339 0.02556 0.02584 Eigenvalues --- 0.03116 0.03297 0.03446 0.05204 0.06350 Eigenvalues --- 0.07664 0.08499 0.08919 0.09937 0.11411 Eigenvalues --- 0.12152 0.12635 0.13280 0.14377 0.15133 Eigenvalues --- 0.15254 0.18900 0.21560 0.34431 0.34437 Eigenvalues --- 0.34437 0.34439 0.34442 0.34443 0.34447 Eigenvalues --- 0.34515 0.34601 0.34612 0.37333 0.37932 Eigenvalues --- 0.39071 0.400061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D3 D4 A10 D39 1 0.23458 0.21362 0.20932 -0.19503 0.19342 D1 A16 D37 D2 D36 1 0.19196 0.19180 0.19144 0.18766 0.18107 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 0.8117 Tangent TS vect // Eig F Eigenval 1 R1 0.03130 0.02743 0.00380 0.03116 2 R2 -0.65346 0.62759 0.00414 0.00893 3 R3 0.00189 0.00200 -0.01022 0.01082 4 R4 0.00143 0.00070 -0.00037 0.01593 5 R5 -0.03126 -0.00014 -0.00210 0.01700 6 R6 0.00009 0.00001 0.00069 0.02142 7 R7 0.65964 -0.45523 -0.00041 0.02194 8 R8 -0.00165 0.00135 0.00011 0.02339 9 R9 -0.00118 0.00059 -0.00015 0.02556 10 R10 -0.02991 0.01226 -0.00009 0.02584 11 R11 -0.00117 0.00018 -0.00087 -0.06697 12 R12 -0.00165 0.00261 0.00078 0.03297 13 R13 0.03084 0.01204 -0.00124 0.03446 14 R14 0.00009 -0.00136 -0.00050 0.05204 15 R15 0.00143 0.00190 -0.00051 0.06350 16 R16 0.00189 0.00309 0.00139 0.07664 17 A1 0.07525 -0.00236 -0.00078 0.08499 18 A2 0.00073 0.08176 0.00044 0.08919 19 A3 -0.00922 -0.00178 0.00424 0.09937 20 A4 -0.01875 -0.06862 0.00045 0.11411 21 A5 0.00697 0.00904 0.00058 0.12152 22 A6 -0.01658 -0.03385 0.00035 0.12635 23 A7 0.00045 -0.01306 -0.00046 0.13280 24 A8 0.00834 0.00192 -0.00051 0.14377 25 A9 -0.00840 0.00341 0.00009 0.15133 26 A10 -0.07413 0.10422 0.00031 0.15254 27 A11 -0.00405 0.04475 0.00215 0.18900 28 A12 0.00821 0.00570 -0.00749 0.21560 29 A13 0.01863 -0.00863 0.00051 0.34431 30 A14 -0.00500 -0.03066 -0.00008 0.34437 31 A15 0.01691 -0.05582 -0.00008 0.34437 32 A16 -0.07341 0.09115 0.00033 0.34439 33 A17 -0.00501 -0.02583 -0.00007 0.34442 34 A18 0.01610 0.00940 0.00043 0.34443 35 A19 0.01051 0.01881 0.00034 0.34447 36 A20 -0.00442 0.00975 0.00050 0.34515 37 A21 0.01656 -0.03988 -0.00025 0.34601 38 A22 -0.00063 -0.02255 -0.00065 0.34612 39 A23 -0.00767 0.02369 -0.00214 0.37333 40 A24 0.00868 0.01817 -0.00439 0.37932 41 A25 0.07459 -0.06439 0.00063 0.39071 42 A26 0.00490 0.03395 -0.00211 0.40006 43 A27 -0.01777 -0.03291 0.000001000.00000 44 A28 -0.00909 -0.00598 0.000001000.00000 45 A29 0.00132 0.05060 0.000001000.00000 46 A30 -0.01666 -0.01621 0.000001000.00000 47 D1 0.06794 -0.09622 0.000001000.00000 48 D2 0.06823 -0.07136 0.000001000.00000 49 D3 0.06011 -0.21198 0.000001000.00000 50 D4 0.06040 -0.18713 0.000001000.00000 51 D5 -0.00528 -0.10873 0.000001000.00000 52 D6 -0.00499 -0.08388 0.000001000.00000 53 D7 -0.00098 0.05677 0.000001000.00000 54 D8 0.03823 0.06776 0.000001000.00000 55 D9 0.08729 0.08508 0.000001000.00000 56 D10 -0.08798 -0.10377 0.000001000.00000 57 D11 -0.04877 -0.09279 0.000001000.00000 58 D12 0.00029 -0.07546 0.000001000.00000 59 D13 -0.03927 0.04869 0.000001000.00000 60 D14 -0.00006 0.05967 0.000001000.00000 61 D15 0.04899 0.07700 0.000001000.00000 62 D16 0.06442 0.01081 0.000001000.00000 63 D17 0.05632 0.01583 0.000001000.00000 64 D18 -0.00831 0.04388 0.000001000.00000 65 D19 0.06725 -0.01424 0.000001000.00000 66 D20 0.05915 -0.00922 0.000001000.00000 67 D21 -0.00548 0.01883 0.000001000.00000 68 D22 -0.00011 -0.04042 0.000001000.00000 69 D23 0.03860 -0.02486 0.000001000.00000 70 D24 0.08633 -0.13797 0.000001000.00000 71 D25 -0.08713 0.13369 0.000001000.00000 72 D26 -0.04842 0.14925 0.000001000.00000 73 D27 -0.00069 0.03614 0.000001000.00000 74 D28 -0.03955 -0.03490 0.000001000.00000 75 D29 -0.00084 -0.01934 0.000001000.00000 76 D30 0.04689 -0.13245 0.000001000.00000 77 D31 -0.06385 0.07674 0.000001000.00000 78 D32 -0.06671 0.00481 0.000001000.00000 79 D33 0.00937 0.05928 0.000001000.00000 80 D34 0.00651 -0.01264 0.000001000.00000 81 D35 -0.05403 0.09868 0.000001000.00000 82 D36 -0.05689 0.02676 0.000001000.00000 83 D37 -0.06654 0.04014 0.000001000.00000 84 D38 0.00618 0.04337 0.000001000.00000 85 D39 -0.06003 0.11137 0.000001000.00000 86 D40 -0.06653 0.11315 0.000001000.00000 87 D41 0.00619 0.11638 0.000001000.00000 88 D42 -0.06002 0.18438 0.000001000.00000 RFO step: Lambda0=3.161254797D-02 Lambda=-7.54886415D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.04231864 RMS(Int)= 0.00350400 Iteration 2 RMS(Cart)= 0.00531772 RMS(Int)= 0.00030007 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00030004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61636 -0.00265 0.00000 -0.01400 -0.01388 2.60248 R2 6.02618 0.00142 0.00000 -0.23301 -0.23336 5.79282 R3 2.02941 0.00016 0.00000 -0.00073 -0.00073 2.02868 R4 2.02812 0.00014 0.00000 -0.00020 -0.00020 2.02792 R5 2.61656 -0.00200 0.00000 0.00299 0.00311 2.61968 R6 2.03592 -0.00077 0.00000 -0.00014 -0.00014 2.03577 R7 6.12965 -0.00207 0.00000 0.16602 0.16613 6.29579 R8 2.02793 0.00051 0.00000 -0.00030 -0.00030 2.02763 R9 2.02652 0.00037 0.00000 -0.00016 -0.00016 2.02636 R10 2.61597 -0.00199 0.00000 -0.00769 -0.00755 2.60842 R11 2.02568 0.00042 0.00000 0.00014 0.00014 2.02582 R12 2.02908 0.00037 0.00000 -0.00092 -0.00092 2.02816 R13 2.61197 -0.00121 0.00000 -0.00076 -0.00065 2.61132 R14 2.03628 -0.00065 0.00000 0.00038 0.00038 2.03666 R15 2.02815 0.00000 0.00000 -0.00062 -0.00062 2.02753 R16 2.02934 0.00038 0.00000 -0.00101 -0.00101 2.02833 A1 0.97769 0.00391 0.00000 -0.00137 -0.00102 0.97668 A2 2.10452 -0.00215 0.00000 -0.02944 -0.02887 2.07565 A3 2.08318 0.00021 0.00000 0.00041 0.00013 2.08331 A4 2.41091 0.00056 0.00000 0.02832 0.02794 2.43885 A5 1.67623 -0.00098 0.00000 -0.00494 -0.00533 1.67090 A6 2.00559 0.00040 0.00000 0.01235 0.01135 2.01694 A7 2.12527 -0.00244 0.00000 0.00416 0.00378 2.12905 A8 2.05672 0.00097 0.00000 -0.00014 0.00007 2.05679 A9 2.05139 0.00127 0.00000 -0.00148 -0.00133 2.05006 A10 0.97811 0.00323 0.00000 -0.03000 -0.02956 0.94855 A11 2.10593 -0.00103 0.00000 -0.02051 -0.02026 2.08567 A12 2.09209 -0.00030 0.00000 -0.00289 -0.00301 2.08907 A13 2.39082 0.00204 0.00000 0.00556 0.00433 2.39515 A14 1.65248 -0.00061 0.00000 0.01390 0.01356 1.66603 A15 2.01906 -0.00055 0.00000 0.01944 0.01908 2.03814 A16 0.96671 0.00431 0.00000 -0.03713 -0.03679 0.92993 A17 1.69111 -0.00097 0.00000 0.00890 0.00873 1.69984 A18 2.37797 0.00131 0.00000 0.00057 -0.00006 2.37791 A19 2.10392 0.00010 0.00000 -0.00836 -0.00825 2.09568 A20 2.07750 -0.00155 0.00000 -0.00151 -0.00176 2.07575 A21 2.02416 -0.00037 0.00000 0.01373 0.01370 2.03786 A22 2.14536 -0.00287 0.00000 0.00781 0.00842 2.15378 A23 2.04466 0.00133 0.00000 -0.00805 -0.00856 2.03609 A24 2.04830 0.00126 0.00000 -0.00718 -0.00754 2.04076 A25 0.99225 0.00289 0.00000 0.03098 0.03097 1.02323 A26 1.65358 -0.00077 0.00000 -0.00914 -0.00928 1.64429 A27 2.42205 0.00108 0.00000 0.01242 0.01296 2.43501 A28 2.09580 -0.00019 0.00000 0.00081 0.00072 2.09652 A29 2.10116 -0.00170 0.00000 -0.02224 -0.02264 2.07852 A30 2.00222 0.00034 0.00000 0.00522 0.00492 2.00714 D1 0.86361 -0.00210 0.00000 0.02485 0.02502 0.88863 D2 -1.93585 -0.00172 0.00000 0.01675 0.01680 -1.91905 D3 3.13526 0.00021 0.00000 0.07050 0.07031 -3.07762 D4 0.33580 0.00058 0.00000 0.06240 0.06209 0.39788 D5 -0.47147 -0.00343 0.00000 0.03320 0.03344 -0.43803 D6 3.01225 -0.00305 0.00000 0.02510 0.02523 3.03748 D7 -3.13802 0.00013 0.00000 -0.02618 -0.02614 3.11902 D8 0.99618 0.00075 0.00000 -0.02369 -0.02371 0.97247 D9 -1.39494 -0.00006 0.00000 -0.03487 -0.03494 -1.42988 D10 1.40645 -0.00018 0.00000 0.03567 0.03603 1.44248 D11 -0.74254 0.00044 0.00000 0.03816 0.03846 -0.70408 D12 -3.13366 -0.00037 0.00000 0.02698 0.02724 -3.10643 D13 -1.01662 -0.00003 0.00000 -0.02169 -0.02179 -1.03841 D14 3.11759 0.00059 0.00000 -0.01920 -0.01936 3.09823 D15 0.72646 -0.00022 0.00000 -0.03038 -0.03058 0.69587 D16 -0.84083 0.00203 0.00000 -0.00359 -0.00367 -0.84450 D17 -3.08743 -0.00159 0.00000 -0.01176 -0.01223 -3.09966 D18 0.45313 0.00395 0.00000 -0.00473 -0.00474 0.44839 D19 1.95962 0.00160 0.00000 0.00473 0.00478 1.96440 D20 -0.28698 -0.00201 0.00000 -0.00344 -0.00379 -0.29076 D21 -3.02960 0.00352 0.00000 0.00359 0.00371 -3.02589 D22 -3.10213 -0.00051 0.00000 0.00713 0.00683 -3.09530 D23 -0.96259 -0.00094 0.00000 0.00112 0.00095 -0.96165 D24 1.47809 -0.00153 0.00000 0.04551 0.04523 1.52332 D25 -1.35092 0.00003 0.00000 -0.05627 -0.05635 -1.40727 D26 0.78862 -0.00041 0.00000 -0.06228 -0.06223 0.72639 D27 -3.05388 -0.00100 0.00000 -0.01789 -0.01795 -3.07183 D28 1.03115 0.00052 0.00000 0.01091 0.01086 1.04201 D29 -3.11250 0.00008 0.00000 0.00490 0.00498 -3.10752 D30 -0.67181 -0.00051 0.00000 0.04929 0.04926 -0.62255 D31 0.84406 -0.00175 0.00000 -0.03667 -0.03658 0.80748 D32 -1.97139 -0.00104 0.00000 -0.00900 -0.00894 -1.98032 D33 -0.48650 -0.00362 0.00000 -0.02782 -0.02785 -0.51435 D34 2.98124 -0.00290 0.00000 -0.00015 -0.00021 2.98103 D35 3.08453 0.00122 0.00000 -0.04130 -0.04095 3.04358 D36 0.26908 0.00194 0.00000 -0.01364 -0.01331 0.25578 D37 -0.84031 0.00231 0.00000 -0.01620 -0.01596 -0.85627 D38 0.46316 0.00363 0.00000 -0.00577 -0.00580 0.45736 D39 -3.12977 -0.00021 0.00000 -0.04559 -0.04529 3.10813 D40 1.97450 0.00160 0.00000 -0.04407 -0.04384 1.93066 D41 -3.00522 0.00292 0.00000 -0.03364 -0.03368 -3.03890 D42 -0.31496 -0.00092 0.00000 -0.07345 -0.07317 -0.38813 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.175260 0.001800 NO RMS Displacement 0.045360 0.001200 NO Predicted change in Energy= 3.076718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.133509 -0.959794 0.548566 2 6 0 1.702429 -1.454393 -0.662278 3 6 0 0.813737 -0.757121 -1.465892 4 6 0 0.450215 -1.319847 1.797644 5 6 0 -0.443080 -0.673771 0.967050 6 6 0 -0.812958 -1.155582 -0.274141 7 1 0 2.867512 -1.512615 1.103636 8 1 0 1.809776 -2.511297 -0.841085 9 1 0 -0.600015 0.376790 1.149384 10 1 0 -0.767935 -2.207896 -0.478515 11 1 0 -1.537569 -0.612208 -0.850125 12 1 0 2.127862 0.100156 0.716135 13 1 0 0.474223 -1.197174 -2.383696 14 1 0 0.756586 0.311119 -1.392159 15 1 0 0.539048 -2.387656 1.764250 16 1 0 0.756397 -0.837633 2.706270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377172 0.000000 3 C 2.416799 1.386274 0.000000 4 C 2.126808 2.763577 3.331587 0.000000 5 C 2.625975 2.804869 2.739661 1.380317 0.000000 6 C 3.065427 2.562637 2.055524 2.432052 1.381849 7 H 1.073533 2.116426 3.375090 2.522326 3.417942 8 H 2.107865 1.077285 2.111779 3.198569 3.423626 9 H 3.101547 3.454938 3.181842 2.098048 1.077754 10 H 3.321300 2.589254 2.362488 2.730095 2.132775 11 H 3.943852 3.352931 2.434915 3.385664 2.122221 12 H 1.073128 2.120763 2.687581 2.449606 2.696602 13 H 3.377535 2.130242 1.072978 4.183208 3.513246 14 H 2.697694 2.131755 1.072306 3.595658 2.824018 15 H 2.461500 2.848241 3.628762 1.072017 2.130142 16 H 2.562625 3.552814 4.173333 1.073257 2.119076 6 7 8 9 10 6 C 0.000000 7 H 3.946086 0.000000 8 H 3.006347 2.428602 0.000000 9 H 2.102363 3.949138 4.255597 0.000000 10 H 1.072921 4.025306 2.620707 3.059224 0.000000 11 H 1.073348 4.902311 3.848550 2.419744 1.810152 12 H 3.347528 1.816113 3.057090 2.775887 3.891007 13 H 2.471596 4.241323 2.426988 4.014225 2.488821 14 H 2.421703 3.743128 3.062503 2.881687 3.082912 15 H 2.738788 2.573684 2.901346 3.052489 2.602021 16 H 3.383314 2.735113 4.061341 2.395533 3.787356 11 12 13 14 15 11 H 0.000000 12 H 4.049200 0.000000 13 H 2.596407 3.745202 0.000000 14 H 2.531695 2.523848 1.826971 0.000000 15 H 3.781469 3.132425 4.315890 4.158561 0.000000 16 H 4.238048 2.592490 5.110445 4.256379 1.826804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100602 1.522355 0.257028 2 6 0 -1.112833 0.783200 -0.313620 3 6 0 -1.585602 -0.384376 0.265181 4 6 0 1.619204 0.373619 -0.238940 5 6 0 1.122036 -0.801427 0.287718 6 6 0 0.061550 -1.493980 -0.264771 7 1 0 0.187066 2.449596 -0.201168 8 1 0 -1.322991 0.940143 -1.358487 9 1 0 1.351365 -1.003271 1.321266 10 1 0 -0.152862 -1.404375 -1.312225 11 1 0 -0.248995 -2.418035 0.184406 12 1 0 0.066387 1.457286 1.315085 13 1 0 -2.349171 -0.949709 -0.233459 14 1 0 -1.490984 -0.528748 1.323502 15 1 0 1.552669 0.560641 -1.292419 16 1 0 2.384999 0.900132 0.297922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6659325 3.9254271 2.4666221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6300126243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977180 -0.004663 0.001759 0.212356 Ang= -24.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724591. 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) = -231.612135747 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004922815 -0.003810312 -0.001399969 2 6 0.015361804 0.000035193 -0.002499908 3 6 -0.012925748 -0.006560847 0.020442005 4 6 -0.001107075 0.005026936 -0.017212645 5 6 -0.004842263 0.006169829 0.011222493 6 6 0.000779139 0.000404013 -0.013732984 7 1 -0.000480809 0.000415644 0.002788119 8 1 0.004265619 0.001554466 -0.002509760 9 1 -0.004016591 -0.001274275 0.001745257 10 1 -0.007154407 -0.001318297 0.004133354 11 1 -0.003180693 -0.001092133 0.000409902 12 1 0.003387973 -0.000004547 -0.000617044 13 1 0.000297719 0.002247100 -0.001967330 14 1 0.003311735 0.000876498 -0.004309126 15 1 -0.000261553 -0.000440472 0.002358562 16 1 0.001642335 -0.002228797 0.001149075 ------------------------------------------------------------------- Cartesian Forces: Max 0.020442005 RMS 0.006147319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015831189 RMS 0.003159850 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 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07186 0.00290 0.00917 0.01587 0.01619 Eigenvalues --- 0.01978 0.02072 0.02291 0.02363 0.02536 Eigenvalues --- 0.02720 0.03357 0.04699 0.05546 0.06453 Eigenvalues --- 0.07658 0.08994 0.09509 0.10452 0.11514 Eigenvalues --- 0.12231 0.12633 0.13339 0.14330 0.15121 Eigenvalues --- 0.15211 0.18918 0.21837 0.34432 0.34437 Eigenvalues --- 0.34438 0.34440 0.34443 0.34444 0.34447 Eigenvalues --- 0.34514 0.34601 0.34612 0.37410 0.37725 Eigenvalues --- 0.39071 0.403151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D39 A10 D1 A16 1 0.23586 0.20622 -0.19334 0.19077 0.19058 D25 D2 D42 A25 D3 1 0.18704 0.18627 0.18403 -0.18188 0.17528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03384 0.12870 -0.00672 -0.07186 2 R2 -0.64174 0.03484 0.00938 0.00290 3 R3 0.00231 0.00142 -0.00158 0.00917 4 R4 0.00185 0.00191 0.00148 0.01587 5 R5 -0.03141 -0.09934 -0.00308 0.01619 6 R6 0.00039 -0.00129 -0.00350 0.01978 7 R7 0.67044 -0.12985 0.00214 0.02072 8 R8 -0.00123 -0.00149 -0.00207 0.02291 9 R9 -0.00074 0.00212 -0.00724 0.02363 10 R10 -0.02987 0.10035 0.00030 0.02536 11 R11 -0.00074 -0.00096 -0.00702 0.02720 12 R12 -0.00124 0.00205 -0.00531 0.03357 13 R13 0.03054 -0.11739 0.00936 0.04699 14 R14 0.00038 -0.00125 0.00827 0.05546 15 R15 0.00186 0.00038 -0.00178 0.06453 16 R16 0.00232 -0.00182 0.00336 0.07658 17 A1 0.07806 0.13015 -0.00234 0.08994 18 A2 -0.00513 -0.06479 -0.00322 0.09509 19 A3 -0.00707 0.00094 0.00957 0.10452 20 A4 -0.01877 -0.04835 -0.00235 0.11514 21 A5 0.00833 0.06148 -0.00133 0.12231 22 A6 -0.01584 -0.01197 0.00191 0.12633 23 A7 -0.00149 -0.00057 0.00118 0.13339 24 A8 0.00960 -0.01435 -0.00105 0.14330 25 A9 -0.00641 0.01542 0.00004 0.15121 26 A10 -0.07163 -0.19334 0.00013 0.15211 27 A11 -0.00400 0.10466 0.00000 0.18918 28 A12 0.00899 -0.01354 -0.01411 0.21837 29 A13 0.01556 0.03518 0.00084 0.34432 30 A14 -0.00472 -0.05916 0.00005 0.34437 31 A15 0.01598 0.00351 0.00014 0.34438 32 A16 -0.06988 0.19058 0.00052 0.34440 33 A17 -0.00499 0.03251 0.00004 0.34443 34 A18 0.01395 -0.04346 -0.00113 0.34444 35 A19 0.01173 0.01717 0.00072 0.34447 36 A20 -0.00647 -0.08531 0.00030 0.34514 37 A21 0.01594 -0.00384 -0.00044 0.34601 38 A22 -0.00091 -0.02939 -0.00078 0.34612 39 A23 -0.00766 -0.00212 0.00162 0.37410 40 A24 0.01045 0.02460 -0.00003 0.37725 41 A25 0.07598 -0.18188 0.00063 0.39071 42 A26 0.00676 -0.08042 -0.00912 0.40315 43 A27 -0.01885 0.02845 0.000001000.00000 44 A28 -0.00804 0.01432 0.000001000.00000 45 A29 -0.00214 0.09436 0.000001000.00000 46 A30 -0.01706 0.01813 0.000001000.00000 47 D1 0.07603 0.19077 0.000001000.00000 48 D2 0.07134 0.18627 0.000001000.00000 49 D3 0.06535 0.17528 0.000001000.00000 50 D4 0.06065 0.17077 0.000001000.00000 51 D5 -0.00011 0.00689 0.000001000.00000 52 D6 -0.00481 0.00238 0.000001000.00000 53 D7 0.00102 0.16954 0.000001000.00000 54 D8 0.03876 0.04155 0.000001000.00000 55 D9 0.08818 0.11056 0.000001000.00000 56 D10 -0.08803 0.10404 0.000001000.00000 57 D11 -0.05029 -0.02395 0.000001000.00000 58 D12 -0.00087 0.04507 0.000001000.00000 59 D13 -0.03734 0.08654 0.000001000.00000 60 D14 0.00040 -0.04145 0.000001000.00000 61 D15 0.04981 0.02757 0.000001000.00000 62 D16 0.05894 0.12369 0.000001000.00000 63 D17 0.04819 0.15670 0.000001000.00000 64 D18 -0.01329 -0.10499 0.000001000.00000 65 D19 0.06652 0.12279 0.000001000.00000 66 D20 0.05577 0.15580 0.000001000.00000 67 D21 -0.00571 -0.10589 0.000001000.00000 68 D22 -0.00185 0.23586 0.000001000.00000 69 D23 0.03941 0.17150 0.000001000.00000 70 D24 0.08590 0.15630 0.000001000.00000 71 D25 -0.08937 0.18704 0.000001000.00000 72 D26 -0.04812 0.12268 0.000001000.00000 73 D27 -0.00163 0.10748 0.000001000.00000 74 D28 -0.04225 0.13840 0.000001000.00000 75 D29 -0.00100 0.07405 0.000001000.00000 76 D30 0.04550 0.05884 0.000001000.00000 77 D31 -0.05769 0.14580 0.000001000.00000 78 D32 -0.06579 0.16292 0.000001000.00000 79 D33 0.01543 -0.03642 0.000001000.00000 80 D34 0.00732 -0.01931 0.000001000.00000 81 D35 -0.04507 0.15759 0.000001000.00000 82 D36 -0.05318 0.17471 0.000001000.00000 83 D37 -0.07282 0.17507 0.000001000.00000 84 D38 0.00069 -0.08673 0.000001000.00000 85 D39 -0.06579 0.20622 0.000001000.00000 86 D40 -0.06808 0.15289 0.000001000.00000 87 D41 0.00543 -0.10891 0.000001000.00000 88 D42 -0.06106 0.18403 0.000001000.00000 RFO step: Lambda0=6.223341739D-04 Lambda=-1.41175622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.06406176 RMS(Int)= 0.00254013 Iteration 2 RMS(Cart)= 0.00292387 RMS(Int)= 0.00141584 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00141582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60248 -0.00516 0.00000 0.02295 0.02320 2.62568 R2 5.79282 0.01583 0.00000 0.12840 0.12795 5.92077 R3 2.02868 0.00090 0.00000 0.00407 0.00407 2.03275 R4 2.02792 -0.00012 0.00000 0.00174 0.00174 2.02966 R5 2.61968 0.00299 0.00000 -0.00467 -0.00381 2.61587 R6 2.03577 -0.00068 0.00000 -0.00341 -0.00341 2.03237 R7 6.29579 -0.00672 0.00000 -0.19858 -0.19908 6.09670 R8 2.02763 0.00067 0.00000 0.00314 0.00314 2.03077 R9 2.02636 0.00040 0.00000 0.00276 0.00276 2.02913 R10 2.60842 -0.00216 0.00000 0.01810 0.01894 2.62736 R11 2.02582 0.00034 0.00000 0.00271 0.00271 2.02853 R12 2.02816 0.00044 0.00000 0.00287 0.00287 2.03103 R13 2.61132 0.00507 0.00000 0.00241 0.00266 2.61397 R14 2.03666 -0.00036 0.00000 -0.00248 -0.00248 2.03418 R15 2.02753 0.00021 0.00000 0.00282 0.00282 2.03034 R16 2.02833 0.00137 0.00000 0.00485 0.00485 2.03318 A1 0.97668 0.00312 0.00000 0.05073 0.05136 1.02803 A2 2.07565 -0.00006 0.00000 -0.02320 -0.02560 2.05005 A3 2.08331 -0.00070 0.00000 -0.01733 -0.02037 2.06295 A4 2.43885 0.00159 0.00000 0.03717 0.03690 2.47574 A5 1.67090 -0.00170 0.00000 0.01595 0.01688 1.68778 A6 2.01694 -0.00049 0.00000 -0.01954 -0.02256 1.99438 A7 2.12905 -0.00534 0.00000 -0.03290 -0.03283 2.09622 A8 2.05679 0.00288 0.00000 0.01319 0.01287 2.06966 A9 2.05006 0.00194 0.00000 0.01070 0.01058 2.06064 A10 0.94855 0.00787 0.00000 0.04549 0.04680 0.99535 A11 2.08567 -0.00274 0.00000 -0.00479 -0.00879 2.07687 A12 2.08907 0.00059 0.00000 -0.02961 -0.03298 2.05609 A13 2.39515 0.00050 0.00000 0.05664 0.05614 2.45129 A14 1.66603 -0.00067 0.00000 0.01241 0.01280 1.67883 A15 2.03814 -0.00062 0.00000 -0.02197 -0.02591 2.01223 A16 0.92993 0.00471 0.00000 0.08876 0.09022 1.02015 A17 1.69984 -0.00077 0.00000 0.02183 0.02325 1.72310 A18 2.37791 0.00047 0.00000 0.02444 0.02456 2.40248 A19 2.09568 0.00100 0.00000 -0.01010 -0.01563 2.08004 A20 2.07575 -0.00146 0.00000 -0.02464 -0.02868 2.04706 A21 2.03786 -0.00079 0.00000 -0.02468 -0.02762 2.01024 A22 2.15378 -0.00549 0.00000 -0.04478 -0.04352 2.11026 A23 2.03609 0.00285 0.00000 0.01508 0.01415 2.05024 A24 2.04076 0.00247 0.00000 0.01544 0.01407 2.05484 A25 1.02323 0.00469 0.00000 0.00581 0.00666 1.02989 A26 1.64429 0.00025 0.00000 0.01814 0.01775 1.66205 A27 2.43501 0.00177 0.00000 0.05340 0.05238 2.48739 A28 2.09652 -0.00015 0.00000 -0.03068 -0.03183 2.06469 A29 2.07852 -0.00239 0.00000 -0.00431 -0.00559 2.07293 A30 2.00714 -0.00080 0.00000 -0.01586 -0.01937 1.98777 D1 0.88863 -0.00447 0.00000 -0.06879 -0.06801 0.82062 D2 -1.91905 -0.00312 0.00000 -0.04039 -0.03999 -1.95904 D3 -3.07762 -0.00212 0.00000 -0.00769 -0.00815 -3.08577 D4 0.39788 -0.00077 0.00000 0.02071 0.01987 0.41775 D5 -0.43803 -0.00499 0.00000 -0.14389 -0.14260 -0.58062 D6 3.03748 -0.00364 0.00000 -0.11549 -0.11458 2.92290 D7 3.11902 0.00087 0.00000 0.03684 0.03726 -3.12691 D8 0.97247 0.00266 0.00000 0.08811 0.08901 1.06148 D9 -1.42988 0.00140 0.00000 0.01360 0.01358 -1.41630 D10 1.44248 -0.00164 0.00000 0.03897 0.03895 1.48143 D11 -0.70408 0.00016 0.00000 0.09024 0.09070 -0.61337 D12 -3.10643 -0.00111 0.00000 0.01573 0.01528 -3.09115 D13 -1.03841 0.00030 0.00000 -0.01165 -0.01164 -1.05005 D14 3.09823 0.00209 0.00000 0.03962 0.04011 3.13834 D15 0.69587 0.00083 0.00000 -0.03490 -0.03531 0.66056 D16 -0.84450 0.00099 0.00000 0.08222 0.08247 -0.76203 D17 -3.09966 -0.00205 0.00000 0.00322 0.00360 -3.09607 D18 0.44839 0.00574 0.00000 0.16361 0.16230 0.61069 D19 1.96440 -0.00018 0.00000 0.05442 0.05507 2.01947 D20 -0.29076 -0.00322 0.00000 -0.02459 -0.02381 -0.31457 D21 -3.02589 0.00457 0.00000 0.13581 0.13489 -2.89100 D22 -3.09530 -0.00125 0.00000 0.02643 0.02535 -3.06995 D23 -0.96165 -0.00084 0.00000 -0.03219 -0.03167 -0.99332 D24 1.52332 -0.00322 0.00000 -0.00547 -0.00621 1.51711 D25 -1.40727 0.00200 0.00000 0.03081 0.03034 -1.37693 D26 0.72639 0.00241 0.00000 -0.02781 -0.02668 0.69971 D27 -3.07183 0.00002 0.00000 -0.00109 -0.00121 -3.07305 D28 1.04201 0.00023 0.00000 0.09013 0.08957 1.13158 D29 -3.10752 0.00064 0.00000 0.03151 0.03255 -3.07497 D30 -0.62255 -0.00175 0.00000 0.05823 0.05802 -0.56454 D31 0.80748 -0.00068 0.00000 -0.03311 -0.03421 0.77327 D32 -1.98032 -0.00073 0.00000 0.00927 0.00809 -1.97224 D33 -0.51435 -0.00234 0.00000 -0.14443 -0.14378 -0.65813 D34 2.98103 -0.00239 0.00000 -0.10205 -0.10149 2.87955 D35 3.04358 0.00122 0.00000 0.02061 0.02013 3.06371 D36 0.25578 0.00117 0.00000 0.06299 0.06242 0.31820 D37 -0.85627 0.00167 0.00000 0.10985 0.10931 -0.74696 D38 0.45736 0.00570 0.00000 0.16363 0.16240 0.61975 D39 3.10813 -0.00209 0.00000 0.04398 0.04448 -3.13058 D40 1.93066 0.00177 0.00000 0.06726 0.06688 1.99754 D41 -3.03890 0.00580 0.00000 0.12103 0.11997 -2.91893 D42 -0.38813 -0.00198 0.00000 0.00139 0.00205 -0.38608 Item Value Threshold Converged? Maximum Force 0.015831 0.000450 NO RMS Force 0.003160 0.000300 NO Maximum Displacement 0.218734 0.001800 NO RMS Displacement 0.064619 0.001200 NO Predicted change in Energy=-8.651793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136625 -0.987985 0.572810 2 6 0 1.762202 -1.465715 -0.677050 3 6 0 0.835897 -0.771987 -1.436575 4 6 0 0.479798 -1.285547 1.728557 5 6 0 -0.508017 -0.658309 0.977666 6 6 0 -0.879252 -1.150390 -0.260654 7 1 0 2.897919 -1.531540 1.103922 8 1 0 1.921559 -2.505860 -0.899227 9 1 0 -0.704034 0.379943 1.183411 10 1 0 -0.883684 -2.215024 -0.405210 11 1 0 -1.640406 -0.631944 -0.816931 12 1 0 2.168653 0.075310 0.720988 13 1 0 0.527503 -1.179378 -2.381972 14 1 0 0.843788 0.300246 -1.379725 15 1 0 0.536873 -2.357480 1.727049 16 1 0 0.774313 -0.813263 2.647984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389449 0.000000 3 C 2.403368 1.384260 0.000000 4 C 2.041904 2.732026 3.226237 0.000000 5 C 2.695687 2.922992 2.765427 1.390339 0.000000 6 C 3.133138 2.692600 2.113697 2.412932 1.383255 7 H 1.075686 2.113303 3.359015 2.509580 3.518363 8 H 2.125346 1.075481 2.115117 3.236215 3.583157 9 H 3.211449 3.598623 3.250024 2.114828 1.076439 10 H 3.403589 2.763345 2.470430 2.697401 2.115852 11 H 4.040311 3.506063 2.556491 3.376680 2.122164 12 H 1.074048 2.120017 2.673804 2.391518 2.787229 13 H 3.369962 2.124436 1.074640 4.112176 3.554009 14 H 2.672706 2.110890 1.073769 3.508368 2.881579 15 H 2.401456 2.841895 3.551298 1.073452 2.130857 16 H 2.488528 3.529514 4.085232 1.074774 2.111479 6 7 8 9 10 6 C 0.000000 7 H 4.034150 0.000000 8 H 3.176416 2.432116 0.000000 9 H 2.111384 4.078499 4.422554 0.000000 10 H 1.074412 4.128578 2.863220 3.047924 0.000000 11 H 1.075912 5.009525 4.025659 2.429419 1.802299 12 H 3.428656 1.805668 3.057547 2.925571 3.978783 13 H 2.545543 4.230171 2.429296 4.081681 2.640378 14 H 2.515061 3.707209 3.044126 2.995291 3.203190 15 H 2.722763 2.577790 2.972659 3.054321 2.566088 16 H 3.362753 2.722086 4.094358 2.398797 3.746450 11 12 13 14 15 11 H 0.000000 12 H 4.168253 0.000000 13 H 2.729261 3.727731 0.000000 14 H 2.712367 2.493764 1.814890 0.000000 15 H 3.766942 3.097310 4.274584 4.099969 0.000000 16 H 4.227220 2.539106 5.049298 4.179374 1.813589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725038 1.357861 0.234498 2 6 0 -1.399211 0.265739 -0.297789 3 6 0 -1.260394 -0.984689 0.279563 4 6 0 1.231202 1.000708 -0.229118 5 6 0 1.414222 -0.281839 0.275480 6 6 0 0.745197 -1.362409 -0.270568 7 1 0 -0.904420 2.318625 -0.214784 8 1 0 -1.739239 0.317659 -1.316782 9 1 0 1.767588 -0.371201 1.288331 10 1 0 0.572496 -1.371633 -1.330969 11 1 0 0.904664 -2.338301 0.153450 12 1 0 -0.568864 1.389448 1.296661 13 1 0 -1.756057 -1.824707 -0.171589 14 1 0 -1.152758 -1.034477 1.346763 15 1 0 1.118616 1.135303 -1.288131 16 1 0 1.722099 1.807054 0.284657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200562 3.8658321 2.4201538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3120646271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975998 0.001408 -0.006612 -0.217673 Ang= 25.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724592. 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) = -231.617256743 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713836 0.001164136 0.006850691 2 6 -0.009931237 0.001164060 -0.003100226 3 6 0.006267311 -0.005409058 0.003699852 4 6 0.008951300 -0.001161069 -0.004759869 5 6 0.004161002 0.005044390 -0.011410806 6 6 -0.008350693 -0.000144520 0.004924821 7 1 -0.002105078 0.000418310 0.004481100 8 1 0.002137989 0.000051524 -0.000209848 9 1 -0.001892587 -0.000531711 0.001085387 10 1 0.002290307 0.000561183 -0.002761203 11 1 0.002372999 0.000797784 -0.002482436 12 1 0.002216450 0.000361725 -0.000405131 13 1 -0.002542520 0.000857773 0.000020211 14 1 -0.006062530 -0.000048362 0.000858861 15 1 -0.000590443 -0.000342325 0.001553396 16 1 0.002363893 -0.002783840 0.001655199 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410806 RMS 0.003927850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012547248 RMS 0.003208070 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07335 0.00509 0.00890 0.01602 0.01625 Eigenvalues --- 0.02005 0.02088 0.02333 0.02374 0.02688 Eigenvalues --- 0.03144 0.03514 0.04960 0.06102 0.06356 Eigenvalues --- 0.07349 0.08755 0.09002 0.10621 0.11202 Eigenvalues --- 0.11787 0.12513 0.12953 0.14830 0.14999 Eigenvalues --- 0.15267 0.19043 0.23533 0.34432 0.34437 Eigenvalues --- 0.34438 0.34441 0.34443 0.34445 0.34447 Eigenvalues --- 0.34515 0.34601 0.34614 0.37518 0.38614 Eigenvalues --- 0.39106 0.412451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 A16 D39 D4 1 0.23227 0.20753 0.20469 0.19978 0.18880 A10 D3 D36 R7 D7 1 -0.18683 0.18663 0.18536 -0.17577 0.17384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02987 0.13868 0.00775 -0.07335 2 R2 -0.65170 -0.01636 -0.00463 0.00509 3 R3 0.00195 0.00309 -0.00083 0.00890 4 R4 0.00149 0.00249 -0.00172 0.01602 5 R5 -0.03166 -0.09337 -0.00109 0.01625 6 R6 0.00016 -0.00199 -0.00275 0.02005 7 R7 0.66209 -0.17577 0.00031 0.02088 8 R8 -0.00159 -0.00038 0.00043 0.02333 9 R9 -0.00112 0.00288 -0.00243 0.02374 10 R10 -0.02704 0.11315 -0.00041 0.02688 11 R11 -0.00111 0.00006 -0.00716 0.03144 12 R12 -0.00160 0.00323 -0.00391 0.03514 13 R13 0.03059 -0.11008 -0.00026 0.04960 14 R14 0.00015 -0.00166 -0.00445 0.06102 15 R15 0.00149 0.00116 -0.00208 0.06356 16 R16 0.00195 -0.00042 0.00037 0.07349 17 A1 0.07593 0.14293 -0.00074 0.08755 18 A2 -0.00643 -0.08511 -0.00040 0.09002 19 A3 -0.01299 -0.02041 -0.00232 0.10621 20 A4 -0.01502 -0.02335 0.00292 0.11202 21 A5 0.00874 0.07098 0.00049 0.11787 22 A6 -0.01661 -0.02572 -0.00049 0.12513 23 A7 0.00209 -0.00436 -0.00050 0.12953 24 A8 0.00964 -0.01263 -0.00026 0.14830 25 A9 -0.01102 0.01527 -0.00025 0.14999 26 A10 -0.07555 -0.18683 0.00044 0.15267 27 A11 0.00166 0.10265 0.00071 0.19043 28 A12 0.01400 -0.01321 0.01605 0.23533 29 A13 0.01458 0.05415 0.00069 0.34432 30 A14 -0.00707 -0.04993 0.00014 0.34437 31 A15 0.01642 0.00771 -0.00006 0.34438 32 A16 -0.07427 0.20469 -0.00027 0.34441 33 A17 -0.00687 0.05187 -0.00033 0.34443 34 A18 0.01339 -0.03229 0.00032 0.34445 35 A19 0.01663 -0.00586 0.00011 0.34447 36 A20 -0.00206 -0.10088 0.00018 0.34515 37 A21 0.01758 -0.02016 0.00005 0.34601 38 A22 -0.00143 -0.03190 -0.00035 0.34614 39 A23 -0.01078 -0.00531 0.00224 0.37518 40 A24 0.01319 0.02078 0.00947 0.38614 41 A25 0.07519 -0.17215 0.00433 0.39106 42 A26 0.00708 -0.07526 0.01806 0.41245 43 A27 -0.01550 0.05377 0.000001000.00000 44 A28 -0.01375 0.01114 0.000001000.00000 45 A29 -0.00427 0.09309 0.000001000.00000 46 A30 -0.01656 0.01810 0.000001000.00000 47 D1 0.06555 0.16856 0.000001000.00000 48 D2 0.06564 0.17073 0.000001000.00000 49 D3 0.05929 0.18663 0.000001000.00000 50 D4 0.05938 0.18880 0.000001000.00000 51 D5 -0.00441 -0.03309 0.000001000.00000 52 D6 -0.00431 -0.03092 0.000001000.00000 53 D7 -0.00296 0.17384 0.000001000.00000 54 D8 0.03611 0.07077 0.000001000.00000 55 D9 0.08901 0.09690 0.000001000.00000 56 D10 -0.09163 0.13239 0.000001000.00000 57 D11 -0.05256 0.02932 0.000001000.00000 58 D12 0.00035 0.05545 0.000001000.00000 59 D13 -0.03900 0.07675 0.000001000.00000 60 D14 0.00007 -0.02632 0.000001000.00000 61 D15 0.05298 -0.00019 0.000001000.00000 62 D16 0.05994 0.14647 0.000001000.00000 63 D17 0.05411 0.14651 0.000001000.00000 64 D18 -0.01093 -0.03644 0.000001000.00000 65 D19 0.06404 0.13866 0.000001000.00000 66 D20 0.05821 0.13870 0.000001000.00000 67 D21 -0.00683 -0.04425 0.000001000.00000 68 D22 0.00262 0.23227 0.000001000.00000 69 D23 0.03880 0.15964 0.000001000.00000 70 D24 0.08865 0.16366 0.000001000.00000 71 D25 -0.08814 0.16121 0.000001000.00000 72 D26 -0.05197 0.08858 0.000001000.00000 73 D27 -0.00212 0.09259 0.000001000.00000 74 D28 -0.03729 0.16954 0.000001000.00000 75 D29 -0.00112 0.09690 0.000001000.00000 76 D30 0.04873 0.10092 0.000001000.00000 77 D31 -0.05690 0.11564 0.000001000.00000 78 D32 -0.06255 0.15654 0.000001000.00000 79 D33 0.01220 -0.09107 0.000001000.00000 80 D34 0.00655 -0.05017 0.000001000.00000 81 D35 -0.05130 0.14446 0.000001000.00000 82 D36 -0.05694 0.18536 0.000001000.00000 83 D37 -0.06497 0.20753 0.000001000.00000 84 D38 0.00522 -0.01799 0.000001000.00000 85 D39 -0.06030 0.19978 0.000001000.00000 86 D40 -0.06456 0.16077 0.000001000.00000 87 D41 0.00563 -0.06475 0.000001000.00000 88 D42 -0.05990 0.15303 0.000001000.00000 RFO step: Lambda0=8.100874349D-04 Lambda=-6.84084674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.06419892 RMS(Int)= 0.00714480 Iteration 2 RMS(Cart)= 0.01099948 RMS(Int)= 0.00063731 Iteration 3 RMS(Cart)= 0.00002637 RMS(Int)= 0.00063707 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 0.01089 0.00000 0.00321 0.00214 2.62782 R2 5.92077 -0.00500 0.00000 -0.09154 -0.09023 5.83054 R3 2.03275 0.00051 0.00000 0.00324 0.00324 2.03599 R4 2.02966 0.00037 0.00000 0.00080 0.00080 2.03046 R5 2.61587 0.00090 0.00000 0.02235 0.02164 2.63752 R6 2.03237 0.00031 0.00000 -0.00055 -0.00055 2.03182 R7 6.09670 -0.01117 0.00000 -0.26316 -0.26286 5.83385 R8 2.03077 0.00039 0.00000 0.00334 0.00334 2.03412 R9 2.02913 -0.00005 0.00000 0.00113 0.00113 2.03026 R10 2.62736 0.01255 0.00000 0.01755 0.01684 2.64420 R11 2.02853 0.00031 0.00000 0.00245 0.00245 2.03098 R12 2.03103 0.00084 0.00000 0.00420 0.00420 2.03523 R13 2.61397 0.00102 0.00000 0.02767 0.02660 2.64057 R14 2.03418 0.00004 0.00000 -0.00104 -0.00104 2.03314 R15 2.03034 -0.00019 0.00000 0.00059 0.00059 2.03094 R16 2.03318 -0.00001 0.00000 0.00223 0.00223 2.03540 A1 1.02803 -0.00463 0.00000 -0.02064 -0.02121 1.00683 A2 2.05005 0.00329 0.00000 0.01491 0.01572 2.06576 A3 2.06295 0.00015 0.00000 -0.01334 -0.01358 2.04936 A4 2.47574 -0.00022 0.00000 0.02612 0.02562 2.50137 A5 1.68778 0.00194 0.00000 0.00202 0.00228 1.69006 A6 1.99438 -0.00158 0.00000 -0.01252 -0.01291 1.98147 A7 2.09622 0.00306 0.00000 -0.00153 -0.00423 2.09199 A8 2.06966 -0.00224 0.00000 -0.01234 -0.01167 2.05800 A9 2.06064 -0.00085 0.00000 0.00049 0.00153 2.06217 A10 0.99535 -0.00802 0.00000 0.02393 0.02225 1.01761 A11 2.07687 0.00582 0.00000 -0.00643 -0.00597 2.07090 A12 2.05609 0.00021 0.00000 0.02153 0.02136 2.07745 A13 2.45129 0.00149 0.00000 0.02911 0.02993 2.48122 A14 1.67883 0.00065 0.00000 -0.00273 -0.00287 1.67596 A15 2.01223 -0.00231 0.00000 -0.02970 -0.02988 1.98235 A16 1.02015 -0.00412 0.00000 -0.02183 -0.02201 0.99813 A17 1.72310 0.00197 0.00000 0.00324 0.00236 1.72545 A18 2.40248 0.00116 0.00000 0.04707 0.04751 2.44999 A19 2.08004 0.00094 0.00000 0.00081 0.00068 2.08072 A20 2.04706 0.00240 0.00000 0.00620 0.00730 2.05436 A21 2.01024 -0.00246 0.00000 -0.02464 -0.02551 1.98473 A22 2.11026 0.00270 0.00000 -0.00672 -0.00744 2.10283 A23 2.05024 -0.00144 0.00000 0.00152 0.00205 2.05229 A24 2.05484 -0.00093 0.00000 0.00057 0.00046 2.05530 A25 1.02989 -0.00916 0.00000 -0.01767 -0.01806 1.01182 A26 1.66205 0.00100 0.00000 0.02206 0.02226 1.68431 A27 2.48739 0.00085 0.00000 0.01570 0.01527 2.50266 A28 2.06469 -0.00051 0.00000 -0.00086 -0.00059 2.06410 A29 2.07293 0.00632 0.00000 0.00427 0.00461 2.07755 A30 1.98777 -0.00156 0.00000 -0.01867 -0.01920 1.96858 D1 0.82062 -0.00096 0.00000 -0.12332 -0.12259 0.69803 D2 -1.95904 -0.00069 0.00000 -0.08227 -0.08156 -2.04060 D3 -3.08577 -0.00287 0.00000 -0.10008 -0.10010 3.09732 D4 0.41775 -0.00261 0.00000 -0.05904 -0.05906 0.35869 D5 -0.58062 -0.00045 0.00000 -0.12205 -0.12179 -0.70242 D6 2.92290 -0.00019 0.00000 -0.08101 -0.08075 2.84214 D7 -3.12691 -0.00005 0.00000 -0.01132 -0.01084 -3.13775 D8 1.06148 -0.00102 0.00000 -0.00043 0.00009 1.06157 D9 -1.41630 -0.00097 0.00000 -0.03248 -0.03242 -1.44872 D10 1.48143 -0.00006 0.00000 0.00101 0.00134 1.48277 D11 -0.61337 -0.00103 0.00000 0.01191 0.01227 -0.60110 D12 -3.09115 -0.00098 0.00000 -0.02015 -0.02024 -3.11139 D13 -1.05005 -0.00016 0.00000 -0.02427 -0.02422 -1.07427 D14 3.13834 -0.00113 0.00000 -0.01337 -0.01329 3.12505 D15 0.66056 -0.00108 0.00000 -0.04543 -0.04580 0.61476 D16 -0.76203 0.00173 0.00000 0.06158 0.06244 -0.69959 D17 -3.09607 0.00326 0.00000 0.02075 0.02143 -3.07464 D18 0.61069 -0.00291 0.00000 0.05731 0.05753 0.66822 D19 2.01947 0.00118 0.00000 0.01813 0.01862 2.03809 D20 -0.31457 0.00271 0.00000 -0.02270 -0.02239 -0.33696 D21 -2.89100 -0.00346 0.00000 0.01386 0.01371 -2.87729 D22 -3.06995 -0.00108 0.00000 -0.06764 -0.06817 -3.13813 D23 -0.99332 -0.00050 0.00000 -0.06508 -0.06505 -1.05837 D24 1.51711 -0.00004 0.00000 -0.03224 -0.03172 1.48539 D25 -1.37693 -0.00138 0.00000 -0.06565 -0.06636 -1.44329 D26 0.69971 -0.00080 0.00000 -0.06309 -0.06324 0.63647 D27 -3.07305 -0.00033 0.00000 -0.03025 -0.02991 -3.10296 D28 1.13158 -0.00281 0.00000 -0.08996 -0.09053 1.04105 D29 -3.07497 -0.00223 0.00000 -0.08740 -0.08741 3.12080 D30 -0.56454 -0.00177 0.00000 -0.05456 -0.05408 -0.61862 D31 0.77327 0.00036 0.00000 -0.06498 -0.06668 0.70659 D32 -1.97224 -0.00034 0.00000 -0.05228 -0.05342 -2.02565 D33 -0.65813 0.00106 0.00000 -0.05456 -0.05492 -0.71305 D34 2.87955 0.00036 0.00000 -0.04186 -0.04166 2.83788 D35 3.06371 0.00025 0.00000 -0.01479 -0.01577 3.04794 D36 0.31820 -0.00045 0.00000 -0.00209 -0.00250 0.31569 D37 -0.74696 0.00147 0.00000 0.03964 0.03944 -0.70752 D38 0.61975 -0.00300 0.00000 0.05808 0.05784 0.67760 D39 -3.13058 0.00383 0.00000 0.02530 0.02554 -3.10504 D40 1.99754 0.00206 0.00000 0.02711 0.02650 2.02404 D41 -2.91893 -0.00240 0.00000 0.04555 0.04490 -2.87402 D42 -0.38608 0.00442 0.00000 0.01277 0.01260 -0.37348 Item Value Threshold Converged? Maximum Force 0.012547 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.314917 0.001800 NO RMS Displacement 0.070837 0.001200 NO Predicted change in Energy=-3.709199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113644 -0.997736 0.614613 2 6 0 1.754711 -1.461916 -0.646110 3 6 0 0.745073 -0.817379 -1.362504 4 6 0 0.531183 -1.280678 1.682170 5 6 0 -0.468241 -0.641187 0.940478 6 6 0 -0.822556 -1.113000 -0.326165 7 1 0 2.866891 -1.538124 1.163607 8 1 0 1.970811 -2.487678 -0.885167 9 1 0 -0.673257 0.390560 1.166326 10 1 0 -0.858979 -2.175815 -0.481520 11 1 0 -1.570947 -0.582881 -0.890972 12 1 0 2.161222 0.066460 0.755014 13 1 0 0.439621 -1.229808 -2.308684 14 1 0 0.677142 0.253940 -1.318608 15 1 0 0.573014 -2.354589 1.689560 16 1 0 0.830406 -0.829091 2.613006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390583 0.000000 3 C 2.411328 1.395713 0.000000 4 C 1.929745 2.636429 3.087140 0.000000 5 C 2.626679 2.851732 2.609004 1.399251 0.000000 6 C 3.085388 2.620384 1.902328 2.427783 1.397330 7 H 1.077402 2.125519 3.376806 2.406391 3.460836 8 H 2.118883 1.075190 2.126071 3.181288 3.562510 9 H 3.162052 3.551285 3.140981 2.123630 1.075891 10 H 3.380217 2.714427 2.279136 2.723118 2.128342 11 H 4.001888 3.448574 2.375138 3.395133 2.138591 12 H 1.074472 2.112897 2.696392 2.308988 2.729328 13 H 3.376667 2.132484 1.076409 3.992228 3.424579 14 H 2.714328 2.134847 1.074368 3.373577 2.686377 15 H 2.317348 2.765616 3.421654 1.074751 2.140347 16 H 2.380907 3.446251 3.976443 1.076997 2.125827 6 7 8 9 10 6 C 0.000000 7 H 4.001521 0.000000 8 H 3.163087 2.429421 0.000000 9 H 2.123797 4.031436 4.414065 0.000000 10 H 1.074726 4.122524 2.875396 3.055515 0.000000 11 H 1.077090 4.982790 4.021484 2.446613 1.792201 12 H 3.385706 1.799891 3.041392 2.882445 3.959599 13 H 2.353107 4.247765 2.439914 3.992467 2.433067 14 H 2.258885 3.764026 3.062338 2.831456 2.994009 15 H 2.748146 2.491006 2.932707 3.059871 2.606944 16 H 3.384024 2.598222 4.035920 2.416906 3.774093 11 12 13 14 15 11 H 0.000000 12 H 4.130375 0.000000 13 H 2.543777 3.745727 0.000000 14 H 2.436605 2.556864 1.799493 0.000000 15 H 3.794030 3.042574 4.155585 3.983007 0.000000 16 H 4.254995 2.454632 4.953415 4.080936 1.801707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412720 -0.569452 0.252241 2 6 0 -0.378943 -1.355431 -0.245013 3 6 0 0.913318 -1.205050 0.260419 4 6 0 -0.918845 1.225095 -0.257275 5 6 0 0.381321 1.349091 0.244817 6 6 0 1.414603 0.554909 -0.259301 7 1 0 -2.392085 -0.676196 -0.183930 8 1 0 -0.493414 -1.774248 -1.228640 9 1 0 0.496402 1.751319 1.236033 10 1 0 1.435216 0.356659 -1.315382 11 1 0 2.399360 0.645445 0.167525 12 1 0 -1.432121 -0.389618 1.311379 13 1 0 1.710229 -1.778248 -0.181206 14 1 0 1.044391 -1.025576 1.311550 15 1 0 -1.063119 1.101293 -1.315079 16 1 0 -1.697264 1.794202 0.222414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5973581 4.2642379 2.5403285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0735062477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.732427 0.008877 -0.012282 -0.680677 Ang= 85.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.616473538 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008816448 0.007165601 -0.005373899 2 6 -0.001484195 -0.003147357 -0.000785841 3 6 0.002151307 0.005819775 -0.003164125 4 6 -0.009876572 -0.000077999 0.000042960 5 6 0.002355924 -0.001022299 0.002738859 6 6 -0.004542915 -0.009525729 0.005919098 7 1 -0.001098606 0.000284507 0.000713338 8 1 0.000067199 -0.000431781 -0.001107010 9 1 -0.000512512 0.000097059 0.000312513 10 1 -0.003919461 -0.000923630 0.002628557 11 1 0.000479706 0.001038552 0.001028395 12 1 0.002341061 0.000371715 0.000881072 13 1 0.001939559 0.000855856 -0.001229980 14 1 0.005984755 0.000852598 -0.004071023 15 1 -0.001954064 0.000124506 0.000714857 16 1 -0.000747635 -0.001481376 0.000752229 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876572 RMS 0.003474648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012922737 RMS 0.003959987 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07620 0.00709 0.00980 0.01533 0.01641 Eigenvalues --- 0.01898 0.02005 0.02270 0.02528 0.02662 Eigenvalues --- 0.02876 0.03461 0.04944 0.06359 0.06822 Eigenvalues --- 0.08415 0.08667 0.09108 0.10647 0.11132 Eigenvalues --- 0.11833 0.12554 0.13532 0.14732 0.14830 Eigenvalues --- 0.16088 0.19380 0.26422 0.34432 0.34437 Eigenvalues --- 0.34440 0.34441 0.34445 0.34445 0.34447 Eigenvalues --- 0.34516 0.34602 0.34620 0.37568 0.38808 Eigenvalues --- 0.39723 0.423121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 A10 D4 1 0.24175 0.21372 0.19834 -0.19811 0.19281 D3 A16 D28 D7 D23 1 0.18924 0.18655 0.17752 0.17532 0.17508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02914 0.13795 -0.00156 -0.07620 2 R2 -0.65946 -0.02186 -0.00018 0.00709 3 R3 0.00179 0.00310 0.00067 0.00980 4 R4 0.00132 0.00165 0.00245 0.01533 5 R5 -0.02843 -0.09345 0.00042 0.01641 6 R6 0.00001 -0.00233 -0.00051 0.01898 7 R7 0.66020 -0.13941 0.00025 0.02005 8 R8 -0.00177 -0.00098 -0.00072 0.02270 9 R9 -0.00130 0.00234 0.00215 0.02528 10 R10 -0.02911 0.11797 0.00066 0.02662 11 R11 -0.00130 -0.00031 0.00268 0.02876 12 R12 -0.00177 0.00285 0.00053 0.03461 13 R13 0.02913 -0.10732 0.00092 0.04944 14 R14 0.00001 -0.00163 -0.00058 0.06359 15 R15 0.00132 0.00028 0.00206 0.06822 16 R16 0.00179 -0.00037 0.01033 0.08415 17 A1 0.07127 0.13520 0.00354 0.08667 18 A2 -0.00411 -0.08267 0.00630 0.09108 19 A3 -0.01525 -0.01809 0.00048 0.10647 20 A4 -0.01053 -0.01731 0.00157 0.11132 21 A5 0.00736 0.05925 0.00035 0.11833 22 A6 -0.01716 -0.02377 -0.00031 0.12554 23 A7 0.00001 0.00000 0.01045 0.13532 24 A8 0.01351 -0.01308 -0.00171 0.14732 25 A9 -0.01345 0.01085 0.00099 0.14830 26 A10 -0.07158 -0.19811 0.00473 0.16088 27 A11 0.00226 0.10949 -0.00629 0.19380 28 A12 0.01360 -0.01357 -0.02277 0.26422 29 A13 0.01159 0.04727 0.00015 0.34432 30 A14 -0.00521 -0.04977 0.00002 0.34437 31 A15 0.01716 0.01567 0.00042 0.34440 32 A16 -0.07229 0.18655 0.00027 0.34441 33 A17 -0.00591 0.04832 0.00027 0.34445 34 A18 0.01057 -0.03784 -0.00065 0.34445 35 A19 0.01588 -0.00116 -0.00004 0.34447 36 A20 0.00097 -0.09918 0.00061 0.34516 37 A21 0.01700 -0.01623 0.00028 0.34602 38 A22 0.00069 -0.02176 0.00135 0.34620 39 A23 -0.01405 -0.01177 -0.00381 0.37568 40 A24 0.01348 0.01471 -0.00379 0.38808 41 A25 0.07184 -0.17311 -0.01225 0.39723 42 A26 0.00567 -0.08523 -0.01774 0.42312 43 A27 -0.01094 0.05968 0.000001000.00000 44 A28 -0.01459 0.01503 0.000001000.00000 45 A29 -0.00410 0.09750 0.000001000.00000 46 A30 -0.01687 0.02056 0.000001000.00000 47 D1 0.05797 0.16636 0.000001000.00000 48 D2 0.06085 0.16994 0.000001000.00000 49 D3 0.05465 0.18924 0.000001000.00000 50 D4 0.05753 0.19281 0.000001000.00000 51 D5 -0.00833 -0.01231 0.000001000.00000 52 D6 -0.00546 -0.00874 0.000001000.00000 53 D7 0.00026 0.17532 0.000001000.00000 54 D8 0.03739 0.06321 0.000001000.00000 55 D9 0.09031 0.09527 0.000001000.00000 56 D10 -0.08986 0.13678 0.000001000.00000 57 D11 -0.05273 0.02467 0.000001000.00000 58 D12 0.00019 0.05673 0.000001000.00000 59 D13 -0.03737 0.08736 0.000001000.00000 60 D14 -0.00024 -0.02475 0.000001000.00000 61 D15 0.05268 0.00731 0.000001000.00000 62 D16 0.05741 0.14162 0.000001000.00000 63 D17 0.05490 0.15000 0.000001000.00000 64 D18 -0.00949 -0.05364 0.000001000.00000 65 D19 0.06066 0.13259 0.000001000.00000 66 D20 0.05816 0.14097 0.000001000.00000 67 D21 -0.00623 -0.06266 0.000001000.00000 68 D22 0.00047 0.24175 0.000001000.00000 69 D23 0.03654 0.17508 0.000001000.00000 70 D24 0.08807 0.17032 0.000001000.00000 71 D25 -0.08842 0.16365 0.000001000.00000 72 D26 -0.05235 0.09698 0.000001000.00000 73 D27 -0.00082 0.09222 0.000001000.00000 74 D28 -0.03657 0.17752 0.000001000.00000 75 D29 -0.00051 0.11085 0.000001000.00000 76 D30 0.05103 0.10609 0.000001000.00000 77 D31 -0.05786 0.11349 0.000001000.00000 78 D32 -0.06123 0.16034 0.000001000.00000 79 D33 0.00990 -0.07705 0.000001000.00000 80 D34 0.00652 -0.03019 0.000001000.00000 81 D35 -0.05327 0.12662 0.000001000.00000 82 D36 -0.05665 0.17347 0.000001000.00000 83 D37 -0.05699 0.21372 0.000001000.00000 84 D38 0.00919 -0.02779 0.000001000.00000 85 D39 -0.05537 0.19834 0.000001000.00000 86 D40 -0.05989 0.16073 0.000001000.00000 87 D41 0.00629 -0.08078 0.000001000.00000 88 D42 -0.05827 0.14536 0.000001000.00000 RFO step: Lambda0=3.183191882D-05 Lambda=-6.74495470D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04709634 RMS(Int)= 0.00103757 Iteration 2 RMS(Cart)= 0.00091585 RMS(Int)= 0.00036314 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00036314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 -0.00112 0.00000 0.00338 0.00280 2.63062 R2 5.83054 0.01095 0.00000 0.11797 0.11831 5.94885 R3 2.03599 -0.00055 0.00000 -0.00213 -0.00213 2.03387 R4 2.03046 0.00059 0.00000 0.00195 0.00195 2.03240 R5 2.63752 -0.00338 0.00000 -0.01396 -0.01455 2.62296 R6 2.03182 0.00067 0.00000 0.00142 0.00142 2.03323 R7 5.83385 0.01292 0.00000 0.07695 0.07765 5.91149 R8 2.03412 0.00020 0.00000 -0.00046 -0.00046 2.03366 R9 2.03026 0.00031 0.00000 0.00022 0.00022 2.03048 R10 2.64420 -0.01167 0.00000 -0.01884 -0.01943 2.62477 R11 2.03098 -0.00020 0.00000 -0.00012 -0.00012 2.03087 R12 2.03523 -0.00018 0.00000 -0.00104 -0.00104 2.03419 R13 2.64057 -0.00634 0.00000 -0.01852 -0.01909 2.62148 R14 2.03314 0.00026 0.00000 0.00039 0.00039 2.03353 R15 2.03094 0.00067 0.00000 0.00124 0.00124 2.03218 R16 2.03540 -0.00036 0.00000 -0.00210 -0.00210 2.03330 A1 1.00683 0.00644 0.00000 0.00927 0.00908 1.01590 A2 2.06576 -0.00398 0.00000 0.00763 0.00871 2.07447 A3 2.04936 0.00100 0.00000 0.00378 0.00345 2.05282 A4 2.50137 -0.00505 0.00000 -0.04150 -0.04155 2.45982 A5 1.69006 0.00303 0.00000 0.02346 0.02330 1.71336 A6 1.98147 0.00057 0.00000 -0.00070 -0.00127 1.98020 A7 2.09199 -0.00427 0.00000 -0.00280 -0.00419 2.08780 A8 2.05800 0.00320 0.00000 0.01207 0.01232 2.07032 A9 2.06217 0.00232 0.00000 0.00688 0.00701 2.06918 A10 1.01761 0.00521 0.00000 0.00306 0.00283 1.02043 A11 2.07090 -0.00315 0.00000 0.00915 0.00949 2.08039 A12 2.07745 -0.00059 0.00000 -0.00827 -0.00839 2.06906 A13 2.48122 -0.00235 0.00000 -0.01158 -0.01160 2.46962 A14 1.67596 0.00281 0.00000 0.01065 0.01080 1.68676 A15 1.98235 -0.00011 0.00000 -0.00387 -0.00398 1.97838 A16 0.99813 0.00822 0.00000 0.01743 0.01705 1.01519 A17 1.72545 0.00011 0.00000 0.00783 0.00820 1.73365 A18 2.44999 -0.00254 0.00000 -0.00056 -0.00056 2.44943 A19 2.08072 -0.00114 0.00000 -0.01424 -0.01457 2.06615 A20 2.05436 -0.00384 0.00000 -0.00474 -0.00459 2.04977 A21 1.98473 0.00131 0.00000 -0.00179 -0.00214 1.98260 A22 2.10283 -0.00650 0.00000 -0.01227 -0.01350 2.08932 A23 2.05229 0.00331 0.00000 0.01595 0.01590 2.06819 A24 2.05530 0.00404 0.00000 0.01450 0.01458 2.06988 A25 1.01182 0.00625 0.00000 -0.00114 -0.00169 1.01014 A26 1.68431 0.00189 0.00000 0.00968 0.00946 1.69377 A27 2.50266 -0.00366 0.00000 -0.03676 -0.03641 2.46625 A28 2.06410 0.00020 0.00000 0.00189 0.00175 2.06585 A29 2.07755 -0.00454 0.00000 0.00603 0.00656 2.08411 A30 1.96858 0.00129 0.00000 0.01089 0.01033 1.97890 D1 0.69803 0.00837 0.00000 0.06271 0.06242 0.76045 D2 -2.04060 0.00442 0.00000 0.01739 0.01721 -2.02338 D3 3.09732 0.00445 0.00000 0.01175 0.01138 3.10870 D4 0.35869 0.00050 0.00000 -0.03357 -0.03383 0.32486 D5 -0.70242 0.00094 0.00000 0.02809 0.02813 -0.67429 D6 2.84214 -0.00301 0.00000 -0.01723 -0.01708 2.82506 D7 -3.13775 0.00096 0.00000 0.01704 0.01693 -3.12082 D8 1.06157 0.00334 0.00000 0.02085 0.02064 1.08221 D9 -1.44872 0.00278 0.00000 0.04336 0.04282 -1.40590 D10 1.48277 -0.00298 0.00000 -0.02950 -0.02899 1.45378 D11 -0.60110 -0.00059 0.00000 -0.02569 -0.02528 -0.62638 D12 -3.11139 -0.00116 0.00000 -0.00318 -0.00310 -3.11449 D13 -1.07427 -0.00113 0.00000 0.00437 0.00452 -1.06975 D14 3.12505 0.00125 0.00000 0.00818 0.00823 3.13328 D15 0.61476 0.00069 0.00000 0.03068 0.03041 0.64517 D16 -0.69959 -0.00650 0.00000 -0.05057 -0.05047 -0.75006 D17 -3.07464 -0.00549 0.00000 -0.03435 -0.03419 -3.10882 D18 0.66822 0.00139 0.00000 -0.02776 -0.02775 0.64047 D19 2.03809 -0.00234 0.00000 -0.00397 -0.00408 2.03401 D20 -0.33696 -0.00134 0.00000 0.01225 0.01221 -0.32475 D21 -2.87729 0.00555 0.00000 0.01884 0.01864 -2.85865 D22 -3.13813 0.00091 0.00000 0.00629 0.00617 -3.13196 D23 -1.05837 -0.00202 0.00000 -0.01912 -0.01916 -1.07753 D24 1.48539 -0.00359 0.00000 -0.00629 -0.00618 1.47921 D25 -1.44329 0.00303 0.00000 0.03087 0.03068 -1.41261 D26 0.63647 0.00010 0.00000 0.00547 0.00535 0.64181 D27 -3.10296 -0.00147 0.00000 0.01829 0.01833 -3.08463 D28 1.04105 0.00472 0.00000 0.02392 0.02384 1.06489 D29 3.12080 0.00179 0.00000 -0.00148 -0.00149 3.11931 D30 -0.61862 0.00022 0.00000 0.01134 0.01149 -0.60713 D31 0.70659 0.00630 0.00000 0.06673 0.06650 0.77309 D32 -2.02565 0.00301 0.00000 0.01449 0.01448 -2.01117 D33 -0.71305 -0.00015 0.00000 0.03399 0.03415 -0.67891 D34 2.83788 -0.00344 0.00000 -0.01826 -0.01787 2.82001 D35 3.04794 0.00563 0.00000 0.06975 0.06949 3.11743 D36 0.31569 0.00234 0.00000 0.01751 0.01747 0.33316 D37 -0.70752 -0.00545 0.00000 -0.04940 -0.04881 -0.75634 D38 0.67760 0.00112 0.00000 -0.03845 -0.03842 0.63918 D39 -3.10504 -0.00343 0.00000 -0.00364 -0.00309 -3.10813 D40 2.02404 -0.00232 0.00000 0.00324 0.00355 2.02759 D41 -2.87402 0.00424 0.00000 0.01420 0.01395 -2.86008 D42 -0.37348 -0.00031 0.00000 0.04900 0.04928 -0.32420 Item Value Threshold Converged? Maximum Force 0.012923 0.000450 NO RMS Force 0.003960 0.000300 NO Maximum Displacement 0.158250 0.001800 NO RMS Displacement 0.047229 0.001200 NO Predicted change in Energy=-3.558019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151330 -0.976249 0.586482 2 6 0 1.771927 -1.461789 -0.661777 3 6 0 0.792744 -0.797714 -1.387574 4 6 0 0.497702 -1.291712 1.687280 5 6 0 -0.483308 -0.637910 0.952843 6 6 0 -0.870534 -1.142988 -0.279778 7 1 0 2.889647 -1.517890 1.152065 8 1 0 1.979687 -2.490341 -0.899605 9 1 0 -0.685668 0.395927 1.172435 10 1 0 -0.913476 -2.210318 -0.403908 11 1 0 -1.608534 -0.615726 -0.858638 12 1 0 2.216923 0.090389 0.707659 13 1 0 0.482989 -1.196045 -2.338112 14 1 0 0.760884 0.275441 -1.344700 15 1 0 0.501065 -2.366383 1.692223 16 1 0 0.786360 -0.855616 2.628149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392066 0.000000 3 C 2.403025 1.388012 0.000000 4 C 2.011407 2.677807 3.128228 0.000000 5 C 2.681420 2.893417 2.670467 1.388969 0.000000 6 C 3.147994 2.688895 2.028033 2.400730 1.387228 7 H 1.076276 2.131307 3.371264 2.461506 3.491544 8 H 2.128471 1.075940 2.124132 3.213249 3.595749 9 H 3.205428 3.585418 3.188123 2.124512 1.076098 10 H 3.449179 2.799676 2.423682 2.684833 2.120916 11 H 4.044122 3.490285 2.465568 3.372667 2.132625 12 H 1.075501 2.117223 2.684588 2.413624 2.807451 13 H 3.374155 2.131215 1.076168 4.026555 3.475000 14 H 2.688780 2.122866 1.074484 3.423177 2.767838 15 H 2.424563 2.823951 3.468565 1.074688 2.122096 16 H 2.458881 3.487464 4.016145 1.076446 2.113316 6 7 8 9 10 6 C 0.000000 7 H 4.041000 0.000000 8 H 3.212990 2.446025 0.000000 9 H 2.123995 4.055365 4.441623 0.000000 10 H 1.075382 4.167044 2.948648 3.054384 0.000000 11 H 1.075977 5.009037 4.048603 2.449568 1.797945 12 H 3.468233 1.799059 3.049549 2.955403 4.040821 13 H 2.464057 4.251696 2.446346 4.027912 2.592299 14 H 2.409880 3.739185 3.055020 2.905684 3.141269 15 H 2.695694 2.591724 2.986513 3.051044 2.533584 16 H 3.359155 2.653534 4.067112 2.419159 3.730687 11 12 13 14 15 11 H 0.000000 12 H 4.193567 0.000000 13 H 2.626800 3.733384 0.000000 14 H 2.577707 2.523187 1.797043 0.000000 15 H 3.744609 3.154244 4.196858 4.033564 0.000000 16 H 4.236832 2.574823 4.987151 4.130795 1.799935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049490 1.144586 0.245703 2 6 0 -1.419209 -0.088679 -0.283645 3 6 0 -0.899501 -1.253688 0.263379 4 6 0 0.896579 1.255449 -0.250567 5 6 0 1.412392 0.082738 0.286015 6 6 0 1.055570 -1.139976 -0.263578 7 1 0 -1.435747 2.041197 -0.207357 8 1 0 -1.816470 -0.122388 -1.282992 9 1 0 1.796121 0.103298 1.291160 10 1 0 0.926665 -1.202936 -1.329347 11 1 0 1.433321 -2.046903 0.175188 12 1 0 -0.941438 1.216709 1.313330 13 1 0 -1.166027 -2.201775 -0.170480 14 1 0 -0.748513 -1.299059 1.326233 15 1 0 0.794434 1.327170 -1.317983 16 1 0 1.179614 2.182106 0.218404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187932 4.0061669 2.4731435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7123776335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.814635 -0.006742 0.010264 0.579844 Ang= -70.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618761565 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490046 -0.000281975 0.001303295 2 6 -0.003735122 -0.000728714 -0.000355146 3 6 0.003186627 -0.001041981 -0.004336084 4 6 0.001943862 0.002437794 0.005725468 5 6 -0.001468767 0.000546947 -0.005190372 6 6 -0.003841779 0.000424857 0.001790829 7 1 -0.000473088 -0.000319752 0.000402526 8 1 -0.000691896 0.000050821 0.000443391 9 1 0.000501119 -0.000205801 -0.000496544 10 1 0.002470291 0.000682294 -0.001674747 11 1 0.000513896 0.000934374 -0.000146842 12 1 -0.002144440 -0.000509754 0.002599475 13 1 -0.000269003 -0.000733066 0.000263220 14 1 -0.001732243 -0.000129950 0.001297842 15 1 0.003108692 -0.000011758 -0.001986254 16 1 0.002141805 -0.001114335 0.000359944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725468 RMS 0.001965940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006238700 RMS 0.001798640 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07380 -0.00044 0.00878 0.01587 0.01689 Eigenvalues --- 0.01932 0.02088 0.02424 0.02611 0.02728 Eigenvalues --- 0.03214 0.03573 0.05078 0.06301 0.06957 Eigenvalues --- 0.08635 0.08951 0.09483 0.10686 0.11215 Eigenvalues --- 0.11766 0.12472 0.14192 0.14959 0.15032 Eigenvalues --- 0.15613 0.19098 0.28816 0.34433 0.34437 Eigenvalues --- 0.34439 0.34441 0.34445 0.34447 0.34451 Eigenvalues --- 0.34520 0.34602 0.34639 0.37559 0.38837 Eigenvalues --- 0.39820 0.446321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 D39 D22 D35 A16 1 0.21614 0.21478 0.21139 0.19733 0.19180 D36 D7 D40 D37 A25 1 0.19117 0.18624 0.18540 0.18404 -0.18303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02850 0.13641 0.00523 -0.07380 2 R2 -0.65821 0.06827 -0.00245 -0.00044 3 R3 0.00175 0.00219 -0.00056 0.00878 4 R4 0.00128 0.00296 -0.00064 0.01587 5 R5 -0.02927 -0.09709 -0.00122 0.01689 6 R6 -0.00002 -0.00221 -0.00014 0.01932 7 R7 0.65643 -0.16938 -0.00016 0.02088 8 R8 -0.00180 -0.00084 0.00126 0.02424 9 R9 -0.00133 0.00268 0.00060 0.02611 10 R10 -0.02901 0.10917 0.00017 0.02728 11 R11 -0.00133 0.00046 0.00255 0.03214 12 R12 -0.00180 0.00278 -0.00062 0.03573 13 R13 0.02981 -0.11124 -0.00110 0.05078 14 R14 -0.00002 -0.00203 0.00071 0.06301 15 R15 0.00128 0.00115 0.00169 0.06957 16 R16 0.00175 -0.00144 0.00036 0.08635 17 A1 0.07338 0.13385 0.00096 0.08951 18 A2 -0.00173 -0.06016 -0.00323 0.09483 19 A3 -0.01647 -0.02257 -0.00158 0.10686 20 A4 -0.01448 -0.04847 -0.00146 0.11215 21 A5 0.00915 0.07960 -0.00102 0.11766 22 A6 -0.01743 -0.02720 0.00098 0.12472 23 A7 0.00041 -0.00085 -0.00332 0.14192 24 A8 0.01031 -0.00834 -0.00001 0.14959 25 A9 -0.01088 0.01749 0.00004 0.15032 26 A10 -0.07359 -0.18283 -0.00056 0.15613 27 A11 0.00217 0.11599 0.00263 0.19098 28 A12 0.01454 -0.01241 0.00827 0.28816 29 A13 0.01535 0.05032 0.00026 0.34433 30 A14 -0.00763 -0.05026 -0.00007 0.34437 31 A15 0.01702 0.00318 0.00012 0.34439 32 A16 -0.07438 0.19180 0.00007 0.34441 33 A17 -0.00921 0.05687 0.00006 0.34445 34 A18 0.01390 -0.01473 -0.00005 0.34447 35 A19 0.01685 -0.01994 0.00053 0.34451 36 A20 0.00268 -0.10628 -0.00038 0.34520 37 A21 0.01703 -0.02830 0.00008 0.34602 38 A22 -0.00032 -0.02617 -0.00089 0.34639 39 A23 -0.01051 0.00144 0.00073 0.37559 40 A24 0.01073 0.02504 -0.00040 0.38837 41 A25 0.07423 -0.18303 0.00065 0.39820 42 A26 0.00735 -0.07550 0.01133 0.44632 43 A27 -0.01494 0.02941 0.000001000.00000 44 A28 -0.01490 0.01784 0.000001000.00000 45 A29 -0.00213 0.10599 0.000001000.00000 46 A30 -0.01678 0.02296 0.000001000.00000 47 D1 0.06064 0.17307 0.000001000.00000 48 D2 0.06336 0.14392 0.000001000.00000 49 D3 0.05598 0.15703 0.000001000.00000 50 D4 0.05869 0.12788 0.000001000.00000 51 D5 -0.00796 -0.03032 0.000001000.00000 52 D6 -0.00524 -0.05947 0.000001000.00000 53 D7 -0.00096 0.18624 0.000001000.00000 54 D8 0.03722 0.07749 0.000001000.00000 55 D9 0.08915 0.13491 0.000001000.00000 56 D10 -0.08966 0.10850 0.000001000.00000 57 D11 -0.05149 -0.00025 0.000001000.00000 58 D12 0.00044 0.05717 0.000001000.00000 59 D13 -0.03805 0.08819 0.000001000.00000 60 D14 0.00013 -0.02056 0.000001000.00000 61 D15 0.05206 0.03686 0.000001000.00000 62 D16 0.06248 0.11869 0.000001000.00000 63 D17 0.05786 0.12686 0.000001000.00000 64 D18 -0.00725 -0.06167 0.000001000.00000 65 D19 0.06408 0.14257 0.000001000.00000 66 D20 0.05946 0.15073 0.000001000.00000 67 D21 -0.00565 -0.03780 0.000001000.00000 68 D22 0.00126 0.21139 0.000001000.00000 69 D23 0.03735 0.12583 0.000001000.00000 70 D24 0.08932 0.15840 0.000001000.00000 71 D25 -0.08855 0.16697 0.000001000.00000 72 D26 -0.05246 0.08142 0.000001000.00000 73 D27 -0.00049 0.11398 0.000001000.00000 74 D28 -0.03669 0.15496 0.000001000.00000 75 D29 -0.00061 0.06940 0.000001000.00000 76 D30 0.05136 0.10197 0.000001000.00000 77 D31 -0.06275 0.15350 0.000001000.00000 78 D32 -0.06466 0.14733 0.000001000.00000 79 D33 0.00709 -0.05444 0.000001000.00000 80 D34 0.00519 -0.06061 0.000001000.00000 81 D35 -0.05616 0.19733 0.000001000.00000 82 D36 -0.05806 0.19117 0.000001000.00000 83 D37 -0.06121 0.18404 0.000001000.00000 84 D38 0.00862 -0.05186 0.000001000.00000 85 D39 -0.05680 0.21478 0.000001000.00000 86 D40 -0.06362 0.18540 0.000001000.00000 87 D41 0.00621 -0.05050 0.000001000.00000 88 D42 -0.05921 0.21614 0.000001000.00000 RFO step: Lambda0=3.688261799D-04 Lambda=-3.33663964D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.04665722 RMS(Int)= 0.00518056 Iteration 2 RMS(Cart)= 0.00392982 RMS(Int)= 0.00359593 Iteration 3 RMS(Cart)= 0.00002053 RMS(Int)= 0.00359588 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00359588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00339 0.00000 -0.01275 -0.01390 2.61672 R2 5.94885 -0.00294 0.00000 0.18084 0.18035 6.12920 R3 2.03387 0.00005 0.00000 -0.00408 -0.00408 2.02979 R4 2.03240 -0.00034 0.00000 -0.00270 -0.00270 2.02971 R5 2.62296 -0.00068 0.00000 -0.00109 -0.00070 2.62226 R6 2.03323 -0.00028 0.00000 -0.00041 -0.00041 2.03282 R7 5.91149 -0.00090 0.00000 0.08080 0.08197 5.99346 R8 2.03366 0.00012 0.00000 -0.00100 -0.00100 2.03266 R9 2.03048 -0.00003 0.00000 -0.00136 -0.00136 2.02912 R10 2.62477 0.00624 0.00000 -0.00627 -0.00591 2.61886 R11 2.03087 0.00001 0.00000 -0.00137 -0.00137 2.02949 R12 2.03419 0.00044 0.00000 -0.00028 -0.00028 2.03391 R13 2.62148 0.00008 0.00000 0.00212 0.00098 2.62246 R14 2.03353 -0.00039 0.00000 -0.00166 -0.00166 2.03187 R15 2.03218 -0.00058 0.00000 -0.00407 -0.00407 2.02811 R16 2.03330 0.00018 0.00000 -0.00196 -0.00196 2.03135 A1 1.01590 -0.00066 0.00000 -0.01114 -0.00746 1.00844 A2 2.07447 -0.00029 0.00000 0.06065 0.05896 2.13343 A3 2.05282 0.00164 0.00000 0.08123 0.07315 2.12597 A4 2.45982 -0.00006 0.00000 -0.09329 -0.09625 2.36357 A5 1.71336 -0.00041 0.00000 -0.04205 -0.04691 1.66645 A6 1.98020 -0.00001 0.00000 0.01124 -0.01268 1.96751 A7 2.08780 0.00330 0.00000 0.05236 0.05042 2.13822 A8 2.07032 -0.00207 0.00000 -0.01393 -0.01489 2.05543 A9 2.06918 -0.00144 0.00000 -0.01269 -0.01323 2.05594 A10 1.02043 -0.00507 0.00000 0.00808 0.00906 1.02949 A11 2.08039 0.00270 0.00000 0.00504 0.00444 2.08483 A12 2.06906 0.00016 0.00000 0.02373 0.02347 2.09253 A13 2.46962 0.00180 0.00000 -0.00011 0.00052 2.47014 A14 1.68676 -0.00047 0.00000 -0.02774 -0.02897 1.65779 A15 1.97838 -0.00062 0.00000 -0.00057 -0.00122 1.97715 A16 1.01519 -0.00097 0.00000 -0.02256 -0.01869 0.99649 A17 1.73365 -0.00134 0.00000 -0.07381 -0.07333 1.66032 A18 2.44943 0.00072 0.00000 0.02769 0.02633 2.47577 A19 2.06615 0.00041 0.00000 0.02489 0.02175 2.08790 A20 2.04977 0.00114 0.00000 0.03883 0.03562 2.08539 A21 1.98260 -0.00004 0.00000 0.00713 0.00520 1.98780 A22 2.08932 0.00373 0.00000 0.04550 0.04219 2.13152 A23 2.06819 -0.00221 0.00000 0.00470 0.00255 2.07074 A24 2.06988 -0.00173 0.00000 -0.00934 -0.01166 2.05822 A25 1.01014 -0.00452 0.00000 -0.02647 -0.02504 0.98509 A26 1.69377 -0.00098 0.00000 -0.02141 -0.02224 1.67153 A27 2.46625 0.00178 0.00000 -0.07472 -0.07551 2.39074 A28 2.06585 0.00027 0.00000 0.04676 0.04238 2.10823 A29 2.08411 0.00241 0.00000 0.02591 0.02339 2.10750 A30 1.97890 -0.00037 0.00000 0.02587 0.01724 1.99614 D1 0.76045 -0.00092 0.00000 -0.00595 -0.00680 0.75365 D2 -2.02338 0.00004 0.00000 -0.08255 -0.08269 -2.10608 D3 3.10870 -0.00100 0.00000 -0.13844 -0.14330 2.96539 D4 0.32486 -0.00005 0.00000 -0.21504 -0.21919 0.10567 D5 -0.67429 0.00118 0.00000 0.11330 0.11815 -0.55614 D6 2.82506 0.00213 0.00000 0.03670 0.04226 2.86732 D7 -3.12082 0.00000 0.00000 0.02699 0.02559 -3.09523 D8 1.08221 -0.00191 0.00000 -0.04853 -0.04790 1.03431 D9 -1.40590 -0.00210 0.00000 0.07296 0.07108 -1.33482 D10 1.45378 0.00122 0.00000 -0.10267 -0.09834 1.35544 D11 -0.62638 -0.00069 0.00000 -0.17819 -0.17183 -0.79821 D12 -3.11449 -0.00088 0.00000 -0.05670 -0.05285 3.11585 D13 -1.06975 0.00231 0.00000 0.15149 0.14626 -0.92348 D14 3.13328 0.00041 0.00000 0.07597 0.07278 -3.07713 D15 0.64517 0.00022 0.00000 0.19746 0.19176 0.83693 D16 -0.75006 0.00303 0.00000 -0.01285 -0.01082 -0.76089 D17 -3.10882 0.00261 0.00000 -0.01258 -0.01181 -3.12063 D18 0.64047 -0.00110 0.00000 -0.06204 -0.06128 0.57919 D19 2.03401 0.00194 0.00000 0.06344 0.06476 2.09876 D20 -0.32475 0.00152 0.00000 0.06370 0.06377 -0.26098 D21 -2.85865 -0.00218 0.00000 0.01425 0.01430 -2.84435 D22 -3.13196 0.00095 0.00000 -0.04128 -0.04125 3.10998 D23 -1.07753 0.00240 0.00000 0.03678 0.03740 -1.04013 D24 1.47921 0.00056 0.00000 -0.06534 -0.06561 1.41359 D25 -1.41261 -0.00132 0.00000 -0.02332 -0.02344 -1.43605 D26 0.64181 0.00013 0.00000 0.05475 0.05521 0.69703 D27 -3.08463 -0.00171 0.00000 -0.04738 -0.04780 -3.13244 D28 1.06489 -0.00063 0.00000 -0.08559 -0.08583 0.97906 D29 3.11931 0.00082 0.00000 -0.00753 -0.00718 3.11213 D30 -0.60713 -0.00102 0.00000 -0.10965 -0.11020 -0.71733 D31 0.77309 -0.00137 0.00000 0.04921 0.05004 0.82313 D32 -2.01117 -0.00034 0.00000 -0.07477 -0.07512 -2.08630 D33 -0.67891 0.00130 0.00000 0.17846 0.17927 -0.49964 D34 2.82001 0.00233 0.00000 0.05448 0.05411 2.87412 D35 3.11743 -0.00104 0.00000 0.06527 0.06626 -3.09949 D36 0.33316 -0.00001 0.00000 -0.05872 -0.05890 0.27426 D37 -0.75634 0.00331 0.00000 -0.04970 -0.05014 -0.80648 D38 0.63918 -0.00119 0.00000 -0.13039 -0.13255 0.50663 D39 -3.10813 0.00275 0.00000 0.05242 0.05417 -3.05396 D40 2.02759 0.00219 0.00000 0.07727 0.07695 2.10454 D41 -2.86008 -0.00232 0.00000 -0.00342 -0.00546 -2.86553 D42 -0.32420 0.00162 0.00000 0.17939 0.18126 -0.14294 Item Value Threshold Converged? Maximum Force 0.006239 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.162392 0.001800 NO RMS Displacement 0.046979 0.001200 NO Predicted change in Energy=-2.145868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211374 -0.984916 0.554930 2 6 0 1.788289 -1.454694 -0.677032 3 6 0 0.791029 -0.828886 -1.411460 4 6 0 0.486123 -1.269818 1.714510 5 6 0 -0.467979 -0.617820 0.949565 6 6 0 -0.925796 -1.132531 -0.255141 7 1 0 2.864862 -1.552518 1.190941 8 1 0 2.053955 -2.461340 -0.947712 9 1 0 -0.704930 0.404693 1.182834 10 1 0 -0.942597 -2.191410 -0.429244 11 1 0 -1.606060 -0.571136 -0.869614 12 1 0 2.206525 0.062296 0.793593 13 1 0 0.487044 -1.247376 -2.354570 14 1 0 0.682788 0.238447 -1.366123 15 1 0 0.562876 -2.340043 1.668455 16 1 0 0.782236 -0.851871 2.661111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384710 0.000000 3 C 2.430723 1.387641 0.000000 4 C 2.098162 2.729338 3.171605 0.000000 5 C 2.733026 2.904638 2.684044 1.385840 0.000000 6 C 3.243430 2.765509 2.092072 2.427321 1.387747 7 H 1.074118 2.158218 3.405426 2.452028 3.469835 8 H 2.112473 1.075724 2.115408 3.311381 3.654911 9 H 3.290912 3.623888 3.238823 2.122563 1.075218 10 H 3.517351 2.839347 2.413852 2.736103 2.145358 11 H 4.095526 3.512743 2.471046 3.397511 2.146350 12 H 1.074075 2.153815 2.767688 2.362709 2.764030 13 H 3.392253 2.133155 1.075637 4.069142 3.496530 14 H 2.742924 2.136283 1.073765 3.435671 2.723944 15 H 2.407042 2.790482 3.438245 1.073962 2.132022 16 H 2.548752 3.538183 4.072646 1.076298 2.132418 6 7 8 9 10 6 C 0.000000 7 H 4.078803 0.000000 8 H 3.335312 2.461172 0.000000 9 H 2.116510 4.071137 4.512739 0.000000 10 H 1.073228 4.186876 3.053031 3.065132 0.000000 11 H 1.074942 5.019775 4.120033 2.444753 1.805379 12 H 3.512676 1.788552 3.069879 2.957248 4.060972 13 H 2.533162 4.279927 2.430672 4.082078 2.577199 14 H 2.387762 3.808882 3.056798 2.906988 3.069825 15 H 2.715594 2.479386 3.013695 3.062146 2.586288 16 H 3.391264 2.643792 4.151056 2.444570 3.784140 11 12 13 14 15 11 H 0.000000 12 H 4.207528 0.000000 13 H 2.653956 3.818741 0.000000 14 H 2.478058 2.648995 1.795275 0.000000 15 H 3.778241 3.039440 4.169461 3.983924 0.000000 16 H 4.271860 2.520302 5.039903 4.173404 1.802260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186253 1.074366 0.247345 2 6 0 -1.431207 -0.192049 -0.256255 3 6 0 -0.819068 -1.328457 0.253069 4 6 0 0.834584 1.329620 -0.255989 5 6 0 1.397615 0.184619 0.284864 6 6 0 1.190747 -1.071400 -0.267823 7 1 0 -1.534016 1.963687 -0.244486 8 1 0 -1.902321 -0.265447 -1.220540 9 1 0 1.828029 0.237172 1.268772 10 1 0 1.007072 -1.185624 -1.319029 11 1 0 1.571299 -1.953531 0.214386 12 1 0 -0.955180 1.236591 1.283649 13 1 0 -1.030724 -2.286177 -0.188486 14 1 0 -0.583311 -1.386127 1.299044 15 1 0 0.625929 1.372404 -1.308618 16 1 0 1.054720 2.286871 0.184040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518613 3.8818884 2.3933218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7850926873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999333 0.002091 -0.003329 -0.036312 Ang= 4.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.615277164 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013154871 0.006025294 0.011569922 2 6 0.003670787 -0.002188359 0.001361804 3 6 -0.002240468 0.006346305 0.001090970 4 6 -0.002727047 -0.002775422 -0.003948310 5 6 -0.008581689 -0.006001212 0.004643080 6 6 0.016983559 0.000320051 -0.008050679 7 1 0.005684495 -0.002144631 -0.007039309 8 1 -0.002391803 -0.001429735 0.001603642 9 1 0.002727323 0.001229277 -0.000844144 10 1 -0.001667705 -0.000202858 0.003378065 11 1 -0.003042594 0.000018615 0.004056719 12 1 0.002457605 0.000580155 -0.006540977 13 1 0.000042354 -0.001462153 0.000727031 14 1 0.002877855 0.000108147 -0.000301489 15 1 -0.002510717 0.000250107 0.000411520 16 1 0.001872913 0.001326420 -0.002117845 ------------------------------------------------------------------- Cartesian Forces: Max 0.016983559 RMS 0.004890550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004703164 RMS 0.002081659 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07623 0.00915 0.01496 0.01552 0.01729 Eigenvalues --- 0.02078 0.02424 0.02546 0.02588 0.02886 Eigenvalues --- 0.03324 0.03541 0.05037 0.06111 0.07084 Eigenvalues --- 0.08519 0.08738 0.09651 0.10985 0.11425 Eigenvalues --- 0.12034 0.12685 0.14251 0.15242 0.15440 Eigenvalues --- 0.15601 0.19128 0.28959 0.34433 0.34439 Eigenvalues --- 0.34440 0.34441 0.34446 0.34448 0.34452 Eigenvalues --- 0.34522 0.34602 0.34642 0.37671 0.38831 Eigenvalues --- 0.39851 0.450161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D39 D36 D42 D37 1 0.21719 0.21690 0.20228 0.19887 0.19561 A16 D35 A10 D7 D3 1 0.18839 0.18767 -0.18407 0.18403 0.17953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02834 0.13715 -0.00280 -0.07623 2 R2 -0.66133 0.04198 -0.00106 0.00915 3 R3 0.00164 0.00262 -0.00529 0.01496 4 R4 0.00117 0.00336 -0.00013 0.01552 5 R5 -0.02970 -0.09596 -0.00302 0.01729 6 R6 -0.00012 -0.00218 0.00216 0.02078 7 R7 0.65438 -0.17103 -0.00351 0.02424 8 R8 -0.00191 -0.00062 0.00195 0.02546 9 R9 -0.00145 0.00284 0.00253 0.02588 10 R10 -0.03279 0.10902 0.00788 0.02886 11 R11 -0.00145 0.00072 -0.00287 0.03324 12 R12 -0.00190 0.00299 -0.00376 0.03541 13 R13 0.03177 -0.10798 0.00156 0.05037 14 R14 -0.00012 -0.00186 0.00075 0.06111 15 R15 0.00116 0.00158 -0.00240 0.07084 16 R16 0.00164 -0.00101 0.00208 0.08519 17 A1 0.07444 0.13533 -0.00088 0.08738 18 A2 0.00903 -0.05006 0.00098 0.09651 19 A3 -0.01093 -0.01272 0.00672 0.10985 20 A4 -0.01753 -0.03616 0.00626 0.11425 21 A5 -0.00037 0.07407 -0.00082 0.12034 22 A6 -0.01786 -0.01053 0.00149 0.12685 23 A7 -0.00033 -0.00873 0.00224 0.14251 24 A8 0.00776 -0.00706 0.00437 0.15242 25 A9 -0.00783 0.01929 -0.00057 0.15440 26 A10 -0.07382 -0.18407 -0.00071 0.15601 27 A11 0.00187 0.11351 -0.00212 0.19128 28 A12 0.01226 -0.02092 -0.00607 0.28959 29 A13 0.01481 0.04583 -0.00028 0.34433 30 A14 -0.00421 -0.03894 0.00039 0.34439 31 A15 0.01673 0.00107 0.00069 0.34440 32 A16 -0.07636 0.18839 0.00004 0.34441 33 A17 -0.00451 0.05803 0.00052 0.34446 34 A18 0.01509 -0.01667 -0.00052 0.34448 35 A19 0.00962 -0.00562 -0.00050 0.34452 36 A20 0.00532 -0.10524 -0.00111 0.34522 37 A21 0.01544 -0.01974 0.00017 0.34602 38 A22 -0.00037 -0.02541 0.00071 0.34642 39 A23 -0.00538 -0.00319 0.00166 0.37671 40 A24 0.00548 0.02502 0.00199 0.38831 41 A25 0.07651 -0.17714 -0.00310 0.39851 42 A26 0.00154 -0.07031 -0.00597 0.45016 43 A27 -0.01657 0.04236 0.000001000.00000 44 A28 -0.00947 0.00007 0.000001000.00000 45 A29 0.00336 0.08646 0.000001000.00000 46 A30 -0.01640 0.00666 0.000001000.00000 47 D1 0.05632 0.16512 0.000001000.00000 48 D2 0.05919 0.14766 0.000001000.00000 49 D3 0.05559 0.17953 0.000001000.00000 50 D4 0.05846 0.16207 0.000001000.00000 51 D5 -0.01242 -0.06110 0.000001000.00000 52 D6 -0.00955 -0.07856 0.000001000.00000 53 D7 -0.00009 0.18403 0.000001000.00000 54 D8 0.03698 0.07675 0.000001000.00000 55 D9 0.08660 0.12648 0.000001000.00000 56 D10 -0.08572 0.12476 0.000001000.00000 57 D11 -0.04865 0.01748 0.000001000.00000 58 D12 0.00097 0.06721 0.000001000.00000 59 D13 -0.03671 0.07401 0.000001000.00000 60 D14 0.00036 -0.03327 0.000001000.00000 61 D15 0.04998 0.01646 0.000001000.00000 62 D16 0.06257 0.11086 0.000001000.00000 63 D17 0.06005 0.12500 0.000001000.00000 64 D18 -0.00646 -0.06173 0.000001000.00000 65 D19 0.06208 0.12430 0.000001000.00000 66 D20 0.05955 0.13844 0.000001000.00000 67 D21 -0.00696 -0.04829 0.000001000.00000 68 D22 -0.00018 0.21719 0.000001000.00000 69 D23 0.03786 0.11235 0.000001000.00000 70 D24 0.08998 0.16069 0.000001000.00000 71 D25 -0.08974 0.17060 0.000001000.00000 72 D26 -0.05169 0.06576 0.000001000.00000 73 D27 0.00043 0.11410 0.000001000.00000 74 D28 -0.03787 0.16630 0.000001000.00000 75 D29 0.00018 0.06146 0.000001000.00000 76 D30 0.05230 0.10980 0.000001000.00000 77 D31 -0.06516 0.14265 0.000001000.00000 78 D32 -0.06450 0.15726 0.000001000.00000 79 D33 0.00631 -0.08501 0.000001000.00000 80 D34 0.00697 -0.07040 0.000001000.00000 81 D35 -0.06038 0.18767 0.000001000.00000 82 D36 -0.05972 0.20228 0.000001000.00000 83 D37 -0.05969 0.19561 0.000001000.00000 84 D38 0.01104 -0.04564 0.000001000.00000 85 D39 -0.05581 0.21690 0.000001000.00000 86 D40 -0.06172 0.17758 0.000001000.00000 87 D41 0.00901 -0.06367 0.000001000.00000 88 D42 -0.05784 0.19887 0.000001000.00000 RFO step: Lambda0=1.023853037D-04 Lambda=-6.33699314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03533850 RMS(Int)= 0.00214221 Iteration 2 RMS(Cart)= 0.00177874 RMS(Int)= 0.00143943 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00143942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61672 -0.00085 0.00000 0.00462 0.00399 2.62072 R2 6.12920 -0.00450 0.00000 -0.13214 -0.13229 5.99690 R3 2.02979 0.00042 0.00000 0.00282 0.00282 2.03261 R4 2.02971 -0.00090 0.00000 -0.00024 -0.00024 2.02947 R5 2.62226 0.00244 0.00000 0.00264 0.00272 2.62498 R6 2.03282 0.00034 0.00000 0.00033 0.00033 2.03315 R7 5.99346 -0.00250 0.00000 -0.04458 -0.04394 5.94952 R8 2.03266 -0.00008 0.00000 0.00029 0.00029 2.03295 R9 2.02912 -0.00020 0.00000 0.00031 0.00031 2.02943 R10 2.61886 -0.00343 0.00000 0.00218 0.00224 2.62110 R11 2.02949 -0.00045 0.00000 -0.00005 -0.00005 2.02944 R12 2.03391 -0.00083 0.00000 -0.00064 -0.00064 2.03327 R13 2.62246 -0.00260 0.00000 -0.00158 -0.00221 2.62025 R14 2.03187 0.00038 0.00000 0.00116 0.00116 2.03303 R15 2.02811 -0.00032 0.00000 0.00117 0.00117 2.02928 R16 2.03135 -0.00038 0.00000 0.00101 0.00101 2.03235 A1 1.00844 -0.00116 0.00000 -0.00660 -0.00545 1.00299 A2 2.13343 -0.00098 0.00000 -0.04022 -0.03964 2.09379 A3 2.12597 -0.00184 0.00000 -0.03548 -0.03804 2.08793 A4 2.36357 0.00141 0.00000 0.06873 0.06693 2.43050 A5 1.66645 0.00192 0.00000 0.02883 0.02610 1.69254 A6 1.96751 0.00121 0.00000 0.02501 0.01566 1.98318 A7 2.13822 -0.00308 0.00000 -0.02998 -0.03081 2.10741 A8 2.05543 0.00159 0.00000 0.01020 0.01005 2.06549 A9 2.05594 0.00172 0.00000 0.00985 0.00985 2.06579 A10 1.02949 0.00137 0.00000 -0.01649 -0.01658 1.01291 A11 2.08483 -0.00111 0.00000 -0.00294 -0.00316 2.08167 A12 2.09253 -0.00063 0.00000 -0.01359 -0.01347 2.07906 A13 2.47014 -0.00331 0.00000 -0.01163 -0.01131 2.45883 A14 1.65779 0.00204 0.00000 0.02099 0.02053 1.67832 A15 1.97715 0.00109 0.00000 0.00955 0.00948 1.98664 A16 0.99649 -0.00003 0.00000 0.00594 0.00759 1.00408 A17 1.66032 0.00065 0.00000 0.02971 0.02964 1.68996 A18 2.47577 -0.00182 0.00000 -0.03209 -0.03248 2.44329 A19 2.08790 -0.00125 0.00000 -0.00500 -0.00524 2.08266 A20 2.08539 0.00038 0.00000 -0.00308 -0.00381 2.08158 A21 1.98780 0.00093 0.00000 0.00116 0.00158 1.98938 A22 2.13152 -0.00454 0.00000 -0.02445 -0.02606 2.10545 A23 2.07074 0.00171 0.00000 -0.00268 -0.00362 2.06712 A24 2.05822 0.00255 0.00000 0.00923 0.00811 2.06632 A25 0.98509 0.00330 0.00000 0.01794 0.01840 1.00349 A26 1.67153 0.00030 0.00000 0.01050 0.01016 1.68169 A27 2.39074 -0.00027 0.00000 0.05119 0.05081 2.44154 A28 2.10823 -0.00125 0.00000 -0.02399 -0.02573 2.08249 A29 2.10750 -0.00160 0.00000 -0.01596 -0.01706 2.09044 A30 1.99614 0.00095 0.00000 -0.00339 -0.00699 1.98915 D1 0.75365 0.00297 0.00000 0.02207 0.02164 0.77529 D2 -2.10608 0.00174 0.00000 0.06090 0.06093 -2.04515 D3 2.96539 0.00464 0.00000 0.11680 0.11431 3.07971 D4 0.10567 0.00341 0.00000 0.15563 0.15359 0.25926 D5 -0.55614 -0.00035 0.00000 -0.04292 -0.04099 -0.59713 D6 2.86732 -0.00158 0.00000 -0.00409 -0.00171 2.86562 D7 -3.09523 -0.00148 0.00000 -0.02859 -0.02932 -3.12456 D8 1.03431 0.00134 0.00000 0.01450 0.01456 1.04887 D9 -1.33482 -0.00063 0.00000 -0.05990 -0.06075 -1.39557 D10 1.35544 0.00154 0.00000 0.06272 0.06435 1.41979 D11 -0.79821 0.00436 0.00000 0.10580 0.10824 -0.68997 D12 3.11585 0.00238 0.00000 0.03140 0.03293 -3.13440 D13 -0.92348 -0.00470 0.00000 -0.09004 -0.09191 -1.01539 D14 -3.07713 -0.00189 0.00000 -0.04696 -0.04802 -3.12515 D15 0.83693 -0.00386 0.00000 -0.12136 -0.12333 0.71360 D16 -0.76089 -0.00462 0.00000 -0.01269 -0.01169 -0.77258 D17 -3.12063 -0.00130 0.00000 0.00346 0.00384 -3.11679 D18 0.57919 -0.00034 0.00000 0.01438 0.01478 0.59398 D19 2.09876 -0.00341 0.00000 -0.05149 -0.05095 2.04781 D20 -0.26098 -0.00008 0.00000 -0.03533 -0.03542 -0.29640 D21 -2.84435 0.00087 0.00000 -0.02442 -0.02447 -2.86882 D22 3.10998 0.00016 0.00000 0.03510 0.03528 -3.13793 D23 -1.04013 -0.00183 0.00000 0.00613 0.00646 -1.03367 D24 1.41359 -0.00134 0.00000 0.01741 0.01721 1.43081 D25 -1.43605 0.00125 0.00000 0.01549 0.01558 -1.42047 D26 0.69703 -0.00073 0.00000 -0.01348 -0.01324 0.68379 D27 -3.13244 -0.00025 0.00000 -0.00221 -0.00249 -3.13492 D28 0.97906 0.00262 0.00000 0.06062 0.06066 1.03972 D29 3.11213 0.00063 0.00000 0.03165 0.03185 -3.13920 D30 -0.71733 0.00112 0.00000 0.04292 0.04260 -0.67473 D31 0.82313 0.00019 0.00000 -0.03529 -0.03471 0.78842 D32 -2.08630 0.00123 0.00000 0.05350 0.05341 -2.03288 D33 -0.49964 -0.00171 0.00000 -0.08562 -0.08559 -0.58522 D34 2.87412 -0.00067 0.00000 0.00317 0.00254 2.87666 D35 -3.09949 -0.00213 0.00000 -0.07185 -0.07111 3.11258 D36 0.27426 -0.00109 0.00000 0.01694 0.01702 0.29128 D37 -0.80648 -0.00199 0.00000 0.03018 0.02981 -0.77667 D38 0.50663 0.00210 0.00000 0.07969 0.07865 0.58528 D39 -3.05396 -0.00302 0.00000 -0.04245 -0.04164 -3.09560 D40 2.10454 -0.00313 0.00000 -0.05947 -0.05976 2.04478 D41 -2.86553 0.00097 0.00000 -0.00996 -0.01092 -2.87645 D42 -0.14294 -0.00415 0.00000 -0.13210 -0.13121 -0.27414 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.141050 0.001800 NO RMS Displacement 0.035478 0.001200 NO Predicted change in Energy=-3.721825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168280 -0.975210 0.577244 2 6 0 1.763957 -1.463339 -0.656260 3 6 0 0.791098 -0.803943 -1.396723 4 6 0 0.487534 -1.285841 1.699685 5 6 0 -0.479045 -0.632609 0.949446 6 6 0 -0.883831 -1.139058 -0.276219 7 1 0 2.880621 -1.525883 1.165685 8 1 0 1.979314 -2.490118 -0.894810 9 1 0 -0.689478 0.398817 1.171468 10 1 0 -0.909185 -2.202486 -0.423283 11 1 0 -1.603147 -0.599158 -0.865912 12 1 0 2.200320 0.085224 0.744046 13 1 0 0.478784 -1.216022 -2.340107 14 1 0 0.737472 0.267729 -1.352376 15 1 0 0.542406 -2.357904 1.668035 16 1 0 0.804638 -0.859123 2.635125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386823 0.000000 3 C 2.412987 1.389080 0.000000 4 C 2.044816 2.685375 3.148352 0.000000 5 C 2.695226 2.880880 2.673412 1.387028 0.000000 6 C 3.173425 2.694508 2.042846 2.409644 1.386578 7 H 1.075608 2.137834 3.384263 2.463664 3.483110 8 H 2.120754 1.075899 2.122960 3.226003 3.590982 9 H 3.226117 3.581558 3.199116 2.121895 1.075832 10 H 3.460932 2.783219 2.407170 2.701492 2.129300 11 H 4.055586 3.482551 2.460916 3.380055 2.135475 12 H 1.073950 2.132912 2.712824 2.393052 2.781451 13 H 3.379841 2.132646 1.075789 4.040405 3.475481 14 H 2.704726 2.129518 1.073929 3.433821 2.754797 15 H 2.396901 2.773947 3.445198 1.073934 2.129877 16 H 2.471411 3.481176 4.032249 1.075960 2.130884 6 7 8 9 10 6 C 0.000000 7 H 4.049669 0.000000 8 H 3.225774 2.446986 0.000000 9 H 2.120997 4.055873 4.442735 0.000000 10 H 1.073848 4.164761 2.940833 3.059130 0.000000 11 H 1.075475 5.009030 4.050999 2.445744 1.802267 12 H 3.471569 1.798959 3.060568 2.938020 4.033025 13 H 2.474324 4.260917 2.442088 4.037784 2.563939 14 H 2.401205 3.761750 3.058963 2.902268 3.110731 15 H 2.701826 2.532166 2.941150 3.060004 2.550468 16 H 3.377161 2.629359 4.062075 2.440714 3.754420 11 12 13 14 15 11 H 0.000000 12 H 4.186491 0.000000 13 H 2.624540 3.764163 0.000000 14 H 2.542958 2.562853 1.801124 0.000000 15 H 3.757324 3.093753 4.168111 4.006855 0.000000 16 H 4.257027 2.532962 4.998649 4.144209 1.802879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096771 1.119589 0.250839 2 6 0 -1.409672 -0.122988 -0.279607 3 6 0 -0.871581 -1.282835 0.263308 4 6 0 0.878068 1.283005 -0.253721 5 6 0 1.405270 0.118117 0.283810 6 6 0 1.094805 -1.116846 -0.264894 7 1 0 -1.474674 2.012854 -0.214136 8 1 0 -1.817623 -0.165745 -1.274246 9 1 0 1.801242 0.148689 1.283652 10 1 0 0.936101 -1.196778 -1.323937 11 1 0 1.477011 -2.014027 0.188573 12 1 0 -0.934340 1.220123 1.307663 13 1 0 -1.112146 -2.232485 -0.181230 14 1 0 -0.694917 -1.331484 1.321489 15 1 0 0.706593 1.343314 -1.312160 16 1 0 1.112041 2.227291 0.205922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884253 3.9935200 2.4576284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3613882386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.001670 0.002067 0.023476 Ang= -2.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619044734 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003210074 0.000665001 0.002979677 2 6 0.002077218 0.001178185 -0.001315142 3 6 -0.001238419 -0.000771316 0.000624620 4 6 0.001315254 0.000400014 0.000086309 5 6 -0.002231463 -0.001553144 0.002843895 6 6 0.004024629 0.000758919 -0.004118599 7 1 0.000925898 -0.000588239 -0.001726418 8 1 -0.000944735 -0.000133064 0.000527430 9 1 0.000698727 0.000054716 -0.000371149 10 1 -0.000237456 -0.000057271 0.000587965 11 1 -0.000938244 0.000184776 0.001244430 12 1 0.000308791 0.000141205 -0.001490958 13 1 0.000266311 -0.000300741 0.000043284 14 1 0.000536591 0.000021597 -0.000058406 15 1 -0.001047757 0.000059671 0.000231071 16 1 -0.000305271 -0.000060309 -0.000088009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004118599 RMS 0.001396514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153672 RMS 0.000470787 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07730 0.00867 0.01393 0.01582 0.01752 Eigenvalues --- 0.02076 0.02346 0.02575 0.02670 0.02913 Eigenvalues --- 0.03260 0.03638 0.05036 0.06222 0.07117 Eigenvalues --- 0.08635 0.08794 0.09569 0.10976 0.11521 Eigenvalues --- 0.11911 0.12580 0.14361 0.15172 0.15239 Eigenvalues --- 0.15448 0.19159 0.29103 0.34433 0.34438 Eigenvalues --- 0.34440 0.34441 0.34445 0.34448 0.34452 Eigenvalues --- 0.34521 0.34602 0.34645 0.37588 0.38844 Eigenvalues --- 0.39900 0.450541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D22 D42 D36 D35 1 0.21114 0.21015 0.20493 0.20269 0.20100 A16 D7 D37 A25 A10 1 0.18820 0.18590 0.18521 -0.18032 -0.18027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02923 0.13724 -0.00190 -0.07730 2 R2 -0.65871 0.05754 -0.00055 0.00867 3 R3 0.00173 0.00251 -0.00239 0.01393 4 R4 0.00126 0.00329 -0.00005 0.01582 5 R5 -0.02976 -0.09455 0.00019 0.01752 6 R6 -0.00004 -0.00205 0.00092 0.02076 7 R7 0.65617 -0.16678 0.00162 0.02346 8 R8 -0.00182 -0.00071 0.00000 0.02575 9 R9 -0.00135 0.00277 0.00086 0.02670 10 R10 -0.02997 0.11001 -0.00080 0.02913 11 R11 -0.00135 0.00078 -0.00035 0.03260 12 R12 -0.00182 0.00302 -0.00016 0.03638 13 R13 0.03007 -0.10965 0.00035 0.05036 14 R14 -0.00004 -0.00177 0.00034 0.06222 15 R15 0.00126 0.00145 0.00012 0.07117 16 R16 0.00173 -0.00124 0.00050 0.08635 17 A1 0.07380 0.13384 0.00071 0.08794 18 A2 0.00132 -0.05694 0.00007 0.09569 19 A3 -0.01339 -0.02064 0.00027 0.10976 20 A4 -0.01562 -0.04276 0.00048 0.11521 21 A5 0.00550 0.07795 0.00021 0.11911 22 A6 -0.01698 -0.02143 0.00022 0.12580 23 A7 0.00010 -0.00411 -0.00051 0.14361 24 A8 0.00893 -0.00898 0.00002 0.15172 25 A9 -0.00922 0.01757 0.00000 0.15239 26 A10 -0.07380 -0.18027 -0.00010 0.15448 27 A11 0.00155 0.11436 -0.00090 0.19159 28 A12 0.01302 -0.01744 -0.00018 0.29103 29 A13 0.01526 0.05122 -0.00010 0.34433 30 A14 -0.00642 -0.04642 0.00006 0.34438 31 A15 0.01682 -0.00056 -0.00009 0.34440 32 A16 -0.07449 0.18820 0.00006 0.34441 33 A17 -0.00635 0.06295 -0.00008 0.34445 34 A18 0.01550 -0.01353 0.00000 0.34448 35 A19 0.01287 -0.01237 -0.00014 0.34452 36 A20 0.00104 -0.10854 -0.00010 0.34521 37 A21 0.01667 -0.01929 0.00000 0.34602 38 A22 -0.00020 -0.02620 -0.00022 0.34645 39 A23 -0.00893 -0.00040 -0.00097 0.37588 40 A24 0.00899 0.02479 -0.00074 0.38844 41 A25 0.07425 -0.18032 0.00063 0.39900 42 A26 0.00572 -0.07130 -0.00057 0.45054 43 A27 -0.01560 0.03490 0.000001000.00000 44 A28 -0.01273 0.00920 0.000001000.00000 45 A29 -0.00006 0.09969 0.000001000.00000 46 A30 -0.01678 0.01539 0.000001000.00000 47 D1 0.06094 0.16663 0.000001000.00000 48 D2 0.06323 0.14771 0.000001000.00000 49 D3 0.05654 0.16142 0.000001000.00000 50 D4 0.05884 0.14250 0.000001000.00000 51 D5 -0.00918 -0.05166 0.000001000.00000 52 D6 -0.00689 -0.07058 0.000001000.00000 53 D7 -0.00030 0.18590 0.000001000.00000 54 D8 0.03766 0.08125 0.000001000.00000 55 D9 0.08842 0.13282 0.000001000.00000 56 D10 -0.08835 0.11447 0.000001000.00000 57 D11 -0.05039 0.00982 0.000001000.00000 58 D12 0.00038 0.06139 0.000001000.00000 59 D13 -0.03779 0.07680 0.000001000.00000 60 D14 0.00018 -0.02785 0.000001000.00000 61 D15 0.05094 0.02372 0.000001000.00000 62 D16 0.06300 0.12166 0.000001000.00000 63 D17 0.05816 0.12917 0.000001000.00000 64 D18 -0.00712 -0.05466 0.000001000.00000 65 D19 0.06396 0.13582 0.000001000.00000 66 D20 0.05913 0.14333 0.000001000.00000 67 D21 -0.00616 -0.04050 0.000001000.00000 68 D22 0.00047 0.21015 0.000001000.00000 69 D23 0.03791 0.10857 0.000001000.00000 70 D24 0.08888 0.17095 0.000001000.00000 71 D25 -0.08876 0.16809 0.000001000.00000 72 D26 -0.05133 0.06651 0.000001000.00000 73 D27 -0.00035 0.12888 0.000001000.00000 74 D28 -0.03746 0.15643 0.000001000.00000 75 D29 -0.00003 0.05485 0.000001000.00000 76 D30 0.05095 0.11723 0.000001000.00000 77 D31 -0.06341 0.14728 0.000001000.00000 78 D32 -0.06453 0.14898 0.000001000.00000 79 D33 0.00727 -0.08053 0.000001000.00000 80 D34 0.00615 -0.07883 0.000001000.00000 81 D35 -0.05799 0.20100 0.000001000.00000 82 D36 -0.05910 0.20269 0.000001000.00000 83 D37 -0.06151 0.18521 0.000001000.00000 84 D38 0.00885 -0.04824 0.000001000.00000 85 D39 -0.05685 0.21114 0.000001000.00000 86 D40 -0.06361 0.17900 0.000001000.00000 87 D41 0.00675 -0.05445 0.000001000.00000 88 D42 -0.05895 0.20493 0.000001000.00000 RFO step: Lambda0=4.659426389D-05 Lambda=-6.57000191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01077958 RMS(Int)= 0.00039505 Iteration 2 RMS(Cart)= 0.00029535 RMS(Int)= 0.00024517 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62072 -0.00054 0.00000 0.00696 0.00688 2.62759 R2 5.99690 -0.00115 0.00000 -0.05853 -0.05855 5.93836 R3 2.03261 -0.00003 0.00000 0.00081 0.00081 2.03342 R4 2.02947 -0.00008 0.00000 0.00097 0.00097 2.03045 R5 2.62498 -0.00087 0.00000 -0.00214 -0.00218 2.62280 R6 2.03315 -0.00018 0.00000 -0.00070 -0.00070 2.03245 R7 5.94952 0.00057 0.00000 0.00108 0.00120 5.95073 R8 2.03295 0.00000 0.00000 0.00056 0.00056 2.03350 R9 2.02943 -0.00001 0.00000 0.00050 0.00050 2.02993 R10 2.62110 -0.00044 0.00000 0.00759 0.00755 2.62866 R11 2.02944 -0.00012 0.00000 0.00026 0.00026 2.02970 R12 2.03327 -0.00019 0.00000 0.00031 0.00031 2.03358 R13 2.62025 0.00103 0.00000 0.00656 0.00648 2.62673 R14 2.03303 -0.00016 0.00000 -0.00039 -0.00039 2.03264 R15 2.02928 -0.00002 0.00000 0.00097 0.00097 2.03025 R16 2.03235 0.00004 0.00000 0.00116 0.00116 2.03351 A1 1.00299 -0.00038 0.00000 0.00825 0.00857 1.01156 A2 2.09379 -0.00029 0.00000 -0.01748 -0.01774 2.07605 A3 2.08793 -0.00039 0.00000 -0.01677 -0.01729 2.07064 A4 2.43050 0.00054 0.00000 0.02292 0.02279 2.45329 A5 1.69254 -0.00003 0.00000 0.00834 0.00809 1.70063 A6 1.98318 0.00032 0.00000 0.00259 0.00123 1.98441 A7 2.10741 -0.00011 0.00000 -0.00736 -0.00762 2.09980 A8 2.06549 0.00009 0.00000 -0.00088 -0.00113 2.06436 A9 2.06579 -0.00013 0.00000 -0.00305 -0.00329 2.06249 A10 1.01291 0.00074 0.00000 -0.00218 -0.00203 1.01088 A11 2.08167 -0.00047 0.00000 0.00067 0.00058 2.08225 A12 2.07906 -0.00016 0.00000 -0.00781 -0.00782 2.07124 A13 2.45883 -0.00035 0.00000 0.00256 0.00253 2.46136 A14 1.67832 0.00001 0.00000 0.00599 0.00593 1.68425 A15 1.98664 0.00030 0.00000 -0.00062 -0.00066 1.98598 A16 1.00408 -0.00034 0.00000 0.00456 0.00478 1.00886 A17 1.68996 -0.00015 0.00000 0.01910 0.01905 1.70902 A18 2.44329 0.00054 0.00000 0.00748 0.00729 2.45058 A19 2.08266 -0.00046 0.00000 -0.01043 -0.01081 2.07185 A20 2.08158 0.00031 0.00000 -0.01259 -0.01280 2.06878 A21 1.98938 -0.00004 0.00000 -0.00277 -0.00348 1.98590 A22 2.10545 0.00002 0.00000 0.00011 -0.00028 2.10517 A23 2.06712 0.00002 0.00000 -0.00589 -0.00604 2.06109 A24 2.06632 -0.00020 0.00000 -0.00475 -0.00486 2.06147 A25 1.00349 0.00091 0.00000 0.00714 0.00715 1.01065 A26 1.68169 -0.00010 0.00000 0.00249 0.00234 1.68403 A27 2.44154 0.00008 0.00000 0.02261 0.02265 2.46419 A28 2.08249 -0.00031 0.00000 -0.00938 -0.00966 2.07283 A29 2.09044 -0.00055 0.00000 -0.01015 -0.01020 2.08024 A30 1.98915 0.00024 0.00000 -0.00324 -0.00390 1.98525 D1 0.77529 -0.00046 0.00000 -0.01284 -0.01289 0.76240 D2 -2.04515 0.00008 0.00000 0.02720 0.02717 -2.01798 D3 3.07971 0.00021 0.00000 0.02232 0.02194 3.10164 D4 0.25926 0.00075 0.00000 0.06236 0.06200 0.32126 D5 -0.59713 -0.00045 0.00000 -0.04305 -0.04269 -0.63982 D6 2.86562 0.00008 0.00000 -0.00301 -0.00264 2.86298 D7 -3.12456 -0.00063 0.00000 -0.00851 -0.00856 -3.13312 D8 1.04887 -0.00009 0.00000 0.00634 0.00639 1.05526 D9 -1.39557 -0.00056 0.00000 -0.02737 -0.02752 -1.42309 D10 1.41979 0.00048 0.00000 0.02090 0.02108 1.44088 D11 -0.68997 0.00102 0.00000 0.03575 0.03603 -0.65393 D12 -3.13440 0.00055 0.00000 0.00203 0.00213 -3.13228 D13 -1.01539 -0.00099 0.00000 -0.03635 -0.03655 -1.05194 D14 -3.12515 -0.00045 0.00000 -0.02150 -0.02160 3.13644 D15 0.71360 -0.00093 0.00000 -0.05522 -0.05551 0.65809 D16 -0.77258 -0.00011 0.00000 0.02115 0.02115 -0.75142 D17 -3.11679 0.00002 0.00000 0.01869 0.01867 -3.09812 D18 0.59398 0.00055 0.00000 0.03371 0.03371 0.62768 D19 2.04781 -0.00061 0.00000 -0.01851 -0.01848 2.02934 D20 -0.29640 -0.00047 0.00000 -0.02096 -0.02096 -0.31736 D21 -2.86882 0.00005 0.00000 -0.00595 -0.00592 -2.87474 D22 -3.13793 -0.00016 0.00000 0.01043 0.01041 -3.12752 D23 -1.03367 -0.00054 0.00000 -0.01602 -0.01610 -1.04977 D24 1.43081 -0.00003 0.00000 0.02935 0.02941 1.46021 D25 -1.42047 0.00008 0.00000 0.00787 0.00788 -1.41260 D26 0.68379 -0.00030 0.00000 -0.01858 -0.01864 0.66515 D27 -3.13492 0.00022 0.00000 0.02679 0.02687 -3.10805 D28 1.03972 0.00022 0.00000 0.02326 0.02325 1.06297 D29 -3.13920 -0.00015 0.00000 -0.00319 -0.00327 3.14072 D30 -0.67473 0.00036 0.00000 0.04217 0.04225 -0.63248 D31 0.78842 -0.00095 0.00000 -0.02706 -0.02702 0.76141 D32 -2.03288 -0.00034 0.00000 0.01079 0.01082 -2.02207 D33 -0.58522 -0.00085 0.00000 -0.06449 -0.06428 -0.64950 D34 2.87666 -0.00024 0.00000 -0.02664 -0.02645 2.85021 D35 3.11258 -0.00047 0.00000 -0.01295 -0.01308 3.09950 D36 0.29128 0.00015 0.00000 0.02489 0.02475 0.31603 D37 -0.77667 -0.00012 0.00000 0.02370 0.02378 -0.75289 D38 0.58528 0.00062 0.00000 0.03944 0.03929 0.62457 D39 -3.09560 -0.00058 0.00000 -0.00823 -0.00798 -3.10358 D40 2.04478 -0.00070 0.00000 -0.01433 -0.01427 2.03050 D41 -2.87645 0.00005 0.00000 0.00140 0.00124 -2.87521 D42 -0.27414 -0.00115 0.00000 -0.04626 -0.04604 -0.32018 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.037965 0.001800 NO RMS Displacement 0.010776 0.001200 NO Predicted change in Energy=-3.185281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148190 -0.976635 0.585366 2 6 0 1.764718 -1.461051 -0.660297 3 6 0 0.790561 -0.803074 -1.398148 4 6 0 0.500489 -1.286201 1.700010 5 6 0 -0.481722 -0.641596 0.955231 6 6 0 -0.866902 -1.134852 -0.285917 7 1 0 2.878489 -1.524438 1.154956 8 1 0 1.965226 -2.492526 -0.889677 9 1 0 -0.691220 0.389629 1.178062 10 1 0 -0.894977 -2.198669 -0.433421 11 1 0 -1.603574 -0.598436 -0.858223 12 1 0 2.194911 0.086709 0.732313 13 1 0 0.477245 -1.214290 -2.341912 14 1 0 0.750524 0.269630 -1.358224 15 1 0 0.537001 -2.359564 1.686461 16 1 0 0.800779 -0.853562 2.638462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390462 0.000000 3 C 2.409898 1.387927 0.000000 4 C 2.013251 2.683263 3.148990 0.000000 5 C 2.676843 2.885815 2.680144 1.391024 0.000000 6 C 3.142443 2.678057 2.023442 2.415900 1.390005 7 H 1.076038 2.130644 3.376115 2.451271 3.479988 8 H 2.123005 1.075527 2.119582 3.210476 3.580109 9 H 3.206278 3.582766 3.202355 2.121557 1.075625 10 H 3.433971 2.769392 2.391531 2.707665 2.126879 11 H 4.037662 3.482624 2.462778 3.382995 2.132846 12 H 1.074466 2.126027 2.702365 2.385872 2.782891 13 H 3.378978 2.132207 1.076083 4.042628 3.481199 14 H 2.698924 2.123900 1.074193 3.440338 2.775039 15 H 2.391826 2.796764 3.464357 1.074070 2.126948 16 H 2.458834 3.489990 4.036939 1.076124 2.126736 6 7 8 9 10 6 C 0.000000 7 H 4.031854 0.000000 8 H 3.198242 2.439624 0.000000 9 H 2.120883 4.050557 4.431599 0.000000 10 H 1.074362 4.149286 2.911234 3.055763 0.000000 11 H 1.076086 4.999926 4.040408 2.440312 1.800921 12 H 3.450174 1.800473 3.055497 2.936019 4.016130 13 H 2.457672 4.253263 2.440689 4.040802 2.548398 14 H 2.395513 3.750066 3.053611 2.919894 3.107320 15 H 2.713142 2.542145 2.948558 3.053696 2.563269 16 H 3.378207 2.639649 4.060776 2.429888 3.757841 11 12 13 14 15 11 H 0.000000 12 H 4.174651 0.000000 13 H 2.628766 3.754175 0.000000 14 H 2.558382 2.547560 1.801205 0.000000 15 H 3.762851 3.105369 4.188438 4.028444 0.000000 16 H 4.251213 2.541873 5.003891 4.151818 1.801091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929066 1.239805 0.250240 2 6 0 -1.416241 0.048760 -0.276502 3 6 0 -1.022456 -1.168253 0.262158 4 6 0 1.019894 1.173236 -0.250062 5 6 0 1.414675 -0.053169 0.274369 6 6 0 0.930737 -1.240992 -0.261351 7 1 0 -1.219528 2.169189 -0.207728 8 1 0 -1.809745 0.057515 -1.277420 9 1 0 1.811377 -0.072499 1.273980 10 1 0 0.764992 -1.300461 -1.321184 11 1 0 1.223570 -2.175537 0.184560 12 1 0 -0.778522 1.309960 1.311792 13 1 0 -1.377589 -2.081067 -0.183495 14 1 0 -0.866217 -1.236066 1.322762 15 1 0 0.882203 1.260109 -1.311721 16 1 0 1.384204 2.072529 0.215334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925570 4.0278863 2.4682046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6917388562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998081 -0.000705 -0.000878 0.061914 Ang= -7.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619287963 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004466 0.000811464 0.001684537 2 6 -0.001703776 -0.000826163 0.000032496 3 6 0.001081101 0.000959182 -0.000850661 4 6 -0.000079314 -0.000289639 -0.000675996 5 6 -0.000299964 0.000194840 -0.002758928 6 6 -0.000601702 -0.000563150 0.002672578 7 1 0.000116775 0.000003350 -0.000072150 8 1 0.000163500 -0.000261988 0.000094527 9 1 0.000005401 0.000268617 -0.000064029 10 1 0.000056291 0.000083176 -0.000132103 11 1 0.000345535 0.000343807 0.000104934 12 1 0.000089437 -0.000004937 0.000066602 13 1 0.000231287 -0.000238515 0.000174789 14 1 -0.000523637 0.000055415 -0.000005696 15 1 0.000517270 -0.000269194 -0.000253827 16 1 0.000597331 -0.000266263 -0.000017072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758928 RMS 0.000760241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346331 RMS 0.000523076 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08019 0.00944 0.01448 0.01583 0.01735 Eigenvalues --- 0.02079 0.02346 0.02641 0.02663 0.03122 Eigenvalues --- 0.03357 0.03646 0.05067 0.05964 0.07219 Eigenvalues --- 0.08595 0.08713 0.09493 0.10901 0.11654 Eigenvalues --- 0.11837 0.12498 0.14362 0.14984 0.15058 Eigenvalues --- 0.15725 0.19182 0.29274 0.34434 0.34438 Eigenvalues --- 0.34440 0.34441 0.34445 0.34448 0.34453 Eigenvalues --- 0.34520 0.34602 0.34650 0.37619 0.38802 Eigenvalues --- 0.39925 0.449881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D36 D39 D37 A16 1 0.21505 0.20948 0.19990 0.19579 0.19102 D35 D24 A10 A25 D7 1 0.18602 0.18373 -0.18072 -0.17676 0.17538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02925 0.14059 0.00239 -0.08019 2 R2 -0.65754 0.02415 0.00001 0.00944 3 R3 0.00179 0.00307 -0.00007 0.01448 4 R4 0.00132 0.00437 -0.00011 0.01583 5 R5 -0.02975 -0.08974 -0.00029 0.01735 6 R6 0.00001 -0.00160 -0.00001 0.02079 7 R7 0.65837 -0.17026 0.00010 0.02346 8 R8 -0.00176 -0.00023 -0.00044 0.02641 9 R9 -0.00129 0.00317 0.00007 0.02663 10 R10 -0.02911 0.11315 0.00117 0.03122 11 R11 -0.00129 0.00158 0.00045 0.03357 12 R12 -0.00176 0.00412 -0.00063 0.03646 13 R13 0.02974 -0.10594 -0.00021 0.05067 14 R14 0.00001 -0.00131 0.00042 0.05964 15 R15 0.00132 0.00223 -0.00034 0.07219 16 R16 0.00179 -0.00057 -0.00017 0.08595 17 A1 0.07387 0.13872 -0.00024 0.08713 18 A2 -0.00153 -0.06979 -0.00059 0.09493 19 A3 -0.01459 -0.03461 0.00009 0.10901 20 A4 -0.01435 -0.03162 0.00042 0.11654 21 A5 0.00714 0.08491 0.00010 0.11837 22 A6 -0.01703 -0.02589 -0.00002 0.12498 23 A7 0.00028 -0.00792 0.00039 0.14362 24 A8 0.01070 -0.01062 -0.00014 0.14984 25 A9 -0.01095 0.01419 0.00004 0.15058 26 A10 -0.07377 -0.18072 0.00100 0.15725 27 A11 0.00159 0.11346 0.00181 0.19182 28 A12 0.01387 -0.01942 0.00045 0.29274 29 A13 0.01446 0.05489 -0.00003 0.34434 30 A14 -0.00651 -0.04005 -0.00005 0.34438 31 A15 0.01690 -0.00351 0.00003 0.34440 32 A16 -0.07366 0.19102 0.00009 0.34441 33 A17 -0.00712 0.07475 -0.00003 0.34445 34 A18 0.01357 -0.00879 -0.00020 0.34448 35 A19 0.01524 -0.02338 0.00023 0.34453 36 A20 0.00133 -0.11611 0.00010 0.34520 37 A21 0.01702 -0.02834 0.00000 0.34602 38 A22 -0.00024 -0.02609 0.00035 0.34650 39 A23 -0.01062 -0.00387 0.00103 0.37619 40 A24 0.01095 0.02099 0.00020 0.38802 41 A25 0.07374 -0.17676 -0.00256 0.39925 42 A26 0.00629 -0.06347 0.00161 0.44988 43 A27 -0.01417 0.04673 0.000001000.00000 44 A28 -0.01386 0.00786 0.000001000.00000 45 A29 -0.00183 0.09275 0.000001000.00000 46 A30 -0.01682 0.01514 0.000001000.00000 47 D1 0.06112 0.15618 0.000001000.00000 48 D2 0.06325 0.16663 0.000001000.00000 49 D3 0.05668 0.16475 0.000001000.00000 50 D4 0.05881 0.17520 0.000001000.00000 51 D5 -0.00794 -0.07543 0.000001000.00000 52 D6 -0.00581 -0.06498 0.000001000.00000 53 D7 -0.00084 0.17538 0.000001000.00000 54 D8 0.03701 0.08327 0.000001000.00000 55 D9 0.08871 0.10154 0.000001000.00000 56 D10 -0.08922 0.11706 0.000001000.00000 57 D11 -0.05136 0.02495 0.000001000.00000 58 D12 0.00034 0.04322 0.000001000.00000 59 D13 -0.03773 0.05140 0.000001000.00000 60 D14 0.00013 -0.04070 0.000001000.00000 61 D15 0.05182 -0.02243 0.000001000.00000 62 D16 0.06077 0.13573 0.000001000.00000 63 D17 0.05668 0.13838 0.000001000.00000 64 D18 -0.00850 -0.02700 0.000001000.00000 65 D19 0.06303 0.12027 0.000001000.00000 66 D20 0.05893 0.12292 0.000001000.00000 67 D21 -0.00624 -0.04246 0.000001000.00000 68 D22 0.00066 0.21505 0.000001000.00000 69 D23 0.03752 0.10260 0.000001000.00000 70 D24 0.08899 0.18373 0.000001000.00000 71 D25 -0.08871 0.16846 0.000001000.00000 72 D26 -0.05185 0.05601 0.000001000.00000 73 D27 -0.00038 0.13714 0.000001000.00000 74 D28 -0.03720 0.17066 0.000001000.00000 75 D29 -0.00033 0.05821 0.000001000.00000 76 D30 0.05113 0.13934 0.000001000.00000 77 D31 -0.06046 0.12752 0.000001000.00000 78 D32 -0.06290 0.15098 0.000001000.00000 79 D33 0.00858 -0.11586 0.000001000.00000 80 D34 0.00613 -0.09240 0.000001000.00000 81 D35 -0.05567 0.18602 0.000001000.00000 82 D36 -0.05812 0.20948 0.000001000.00000 83 D37 -0.06105 0.19579 0.000001000.00000 84 D38 0.00817 -0.01719 0.000001000.00000 85 D39 -0.05697 0.19990 0.000001000.00000 86 D40 -0.06292 0.16736 0.000001000.00000 87 D41 0.00631 -0.04563 0.000001000.00000 88 D42 -0.05883 0.17146 0.000001000.00000 RFO step: Lambda0=7.120241235D-05 Lambda=-1.37170895D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549461 RMS(Int)= 0.00003878 Iteration 2 RMS(Cart)= 0.00003818 RMS(Int)= 0.00002686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62759 0.00176 0.00000 -0.00302 -0.00302 2.62457 R2 5.93836 -0.00035 0.00000 0.00494 0.00495 5.94330 R3 2.03342 0.00004 0.00000 -0.00015 -0.00015 2.03327 R4 2.03045 0.00001 0.00000 -0.00038 -0.00038 2.03007 R5 2.62280 0.00051 0.00000 0.00265 0.00264 2.62544 R6 2.03245 0.00026 0.00000 0.00071 0.00071 2.03316 R7 5.95073 -0.00097 0.00000 -0.00654 -0.00653 5.94419 R8 2.03350 -0.00013 0.00000 -0.00048 -0.00048 2.03302 R9 2.02993 0.00007 0.00000 0.00000 0.00000 2.02993 R10 2.62866 0.00095 0.00000 -0.00417 -0.00418 2.62448 R11 2.02970 0.00029 0.00000 0.00045 0.00045 2.03015 R12 2.03358 0.00004 0.00000 -0.00024 -0.00024 2.03334 R13 2.62673 -0.00235 0.00000 -0.00305 -0.00305 2.62367 R14 2.03264 0.00024 0.00000 0.00061 0.00061 2.03325 R15 2.03025 -0.00007 0.00000 -0.00038 -0.00038 2.02987 R16 2.03351 -0.00012 0.00000 -0.00037 -0.00037 2.03313 A1 1.01156 0.00038 0.00000 -0.00482 -0.00480 1.00676 A2 2.07605 -0.00033 0.00000 0.00071 0.00068 2.07673 A3 2.07064 0.00018 0.00000 0.00339 0.00337 2.07401 A4 2.45329 -0.00038 0.00000 -0.00209 -0.00210 2.45119 A5 1.70063 0.00029 0.00000 -0.00221 -0.00219 1.69843 A6 1.98441 0.00002 0.00000 0.00230 0.00228 1.98669 A7 2.09980 0.00030 0.00000 0.00099 0.00098 2.10078 A8 2.06436 -0.00037 0.00000 -0.00058 -0.00059 2.06377 A9 2.06249 0.00019 0.00000 0.00145 0.00144 2.06394 A10 1.01088 -0.00159 0.00000 -0.00202 -0.00203 1.00885 A11 2.08225 0.00088 0.00000 -0.00341 -0.00342 2.07884 A12 2.07124 0.00004 0.00000 0.00332 0.00331 2.07455 A13 2.46136 0.00014 0.00000 -0.00287 -0.00288 2.45849 A14 1.68425 0.00044 0.00000 0.00268 0.00268 1.68693 A15 1.98598 -0.00037 0.00000 0.00138 0.00139 1.98737 A16 1.00886 0.00058 0.00000 -0.00206 -0.00203 1.00682 A17 1.70902 0.00007 0.00000 -0.00877 -0.00878 1.70024 A18 2.45058 -0.00051 0.00000 -0.00360 -0.00363 2.44695 A19 2.07185 0.00035 0.00000 0.00651 0.00642 2.07827 A20 2.06878 -0.00041 0.00000 0.00598 0.00595 2.07472 A21 1.98590 0.00013 0.00000 0.00138 0.00120 1.98710 A22 2.10517 -0.00023 0.00000 -0.00258 -0.00259 2.10258 A23 2.06109 0.00000 0.00000 0.00194 0.00194 2.06303 A24 2.06147 0.00025 0.00000 0.00126 0.00127 2.06274 A25 1.01065 -0.00121 0.00000 -0.00125 -0.00127 1.00938 A26 1.68403 0.00021 0.00000 0.00465 0.00464 1.68867 A27 2.46419 0.00013 0.00000 -0.00394 -0.00393 2.46025 A28 2.07283 0.00001 0.00000 0.00091 0.00090 2.07373 A29 2.08024 0.00061 0.00000 -0.00379 -0.00380 2.07645 A30 1.98525 -0.00016 0.00000 0.00191 0.00191 1.98716 D1 0.76240 0.00080 0.00000 0.00508 0.00507 0.76748 D2 -2.01798 0.00039 0.00000 -0.00092 -0.00093 -2.01891 D3 3.10164 0.00052 0.00000 0.00156 0.00156 3.10320 D4 0.32126 0.00011 0.00000 -0.00444 -0.00444 0.31682 D5 -0.63982 0.00028 0.00000 0.01371 0.01372 -0.62610 D6 2.86298 -0.00012 0.00000 0.00771 0.00772 2.87070 D7 -3.13312 0.00020 0.00000 -0.00366 -0.00366 -3.13678 D8 1.05526 0.00005 0.00000 -0.00198 -0.00198 1.05328 D9 -1.42309 -0.00026 0.00000 -0.00960 -0.00960 -1.43269 D10 1.44088 0.00013 0.00000 -0.00030 -0.00031 1.44057 D11 -0.65393 -0.00003 0.00000 0.00138 0.00137 -0.65256 D12 -3.13228 -0.00033 0.00000 -0.00625 -0.00625 -3.13852 D13 -1.05194 0.00015 0.00000 0.00279 0.00279 -1.04915 D14 3.13644 0.00000 0.00000 0.00447 0.00447 3.14091 D15 0.65809 -0.00031 0.00000 -0.00315 -0.00315 0.65494 D16 -0.75142 -0.00011 0.00000 -0.01104 -0.01104 -0.76247 D17 -3.09812 0.00028 0.00000 -0.00840 -0.00841 -3.10652 D18 0.62768 -0.00061 0.00000 -0.01123 -0.01124 0.61645 D19 2.02934 0.00018 0.00000 -0.00546 -0.00546 2.02388 D20 -0.31736 0.00057 0.00000 -0.00282 -0.00282 -0.32017 D21 -2.87474 -0.00032 0.00000 -0.00565 -0.00565 -2.88039 D22 -3.12752 0.00001 0.00000 -0.00544 -0.00545 -3.13297 D23 -1.04977 0.00027 0.00000 0.00839 0.00836 -1.04142 D24 1.46021 -0.00022 0.00000 -0.01465 -0.01463 1.44559 D25 -1.41260 -0.00043 0.00000 -0.01211 -0.01212 -1.42471 D26 0.66515 -0.00017 0.00000 0.00171 0.00169 0.66684 D27 -3.10805 -0.00067 0.00000 -0.02132 -0.02129 -3.12934 D28 1.06297 -0.00010 0.00000 -0.00813 -0.00813 1.05484 D29 3.14072 0.00016 0.00000 0.00570 0.00567 -3.13680 D30 -0.63248 -0.00034 0.00000 -0.01734 -0.01731 -0.64979 D31 0.76141 0.00066 0.00000 0.00471 0.00470 0.76611 D32 -2.02207 0.00056 0.00000 0.00249 0.00249 -2.01958 D33 -0.64950 0.00044 0.00000 0.02264 0.02269 -0.62681 D34 2.85021 0.00034 0.00000 0.02042 0.02048 2.87069 D35 3.09950 0.00029 0.00000 -0.00197 -0.00202 3.09748 D36 0.31603 0.00019 0.00000 -0.00420 -0.00423 0.31179 D37 -0.75289 0.00033 0.00000 -0.00822 -0.00820 -0.76109 D38 0.62457 -0.00023 0.00000 -0.00342 -0.00341 0.62117 D39 -3.10358 0.00058 0.00000 -0.00457 -0.00457 -3.10815 D40 2.03050 0.00038 0.00000 -0.00587 -0.00585 2.02465 D41 -2.87521 -0.00017 0.00000 -0.00106 -0.00106 -2.87627 D42 -0.32018 0.00063 0.00000 -0.00222 -0.00222 -0.32240 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.023650 0.001800 NO RMS Displacement 0.005491 0.001200 NO Predicted change in Energy=-3.312241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151048 -0.972238 0.585385 2 6 0 1.761734 -1.461658 -0.654713 3 6 0 0.788992 -0.802545 -1.396038 4 6 0 0.494944 -1.289931 1.697563 5 6 0 -0.480440 -0.640239 0.952361 6 6 0 -0.866488 -1.135285 -0.285993 7 1 0 2.880320 -1.519681 1.156486 8 1 0 1.960500 -2.494847 -0.879601 9 1 0 -0.684779 0.392860 1.172855 10 1 0 -0.898761 -2.199107 -0.431134 11 1 0 -1.601824 -0.595755 -0.856716 12 1 0 2.193611 0.091044 0.732592 13 1 0 0.479361 -1.217183 -2.339230 14 1 0 0.745981 0.270100 -1.357697 15 1 0 0.541624 -2.362963 1.673946 16 1 0 0.803917 -0.861495 2.634977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388863 0.000000 3 C 2.410400 1.389323 0.000000 4 C 2.020037 2.677209 3.145532 0.000000 5 C 2.677616 2.878326 2.674468 1.388813 0.000000 6 C 3.145061 2.673953 2.020775 2.410789 1.388389 7 H 1.075959 2.129564 3.376880 2.456739 3.479913 8 H 2.121516 1.075901 2.122033 3.200227 3.571253 9 H 3.201644 3.572767 3.193776 2.121049 1.075948 10 H 3.440908 2.769846 2.393727 2.701918 2.125822 11 H 4.038000 3.479097 2.459600 3.376782 2.128906 12 H 1.074267 2.126503 2.702318 2.392431 2.780939 13 H 3.377559 2.131160 1.075829 4.037479 3.476875 14 H 2.700590 2.127188 1.074192 3.439670 2.769332 15 H 2.389420 2.779149 3.452665 1.074307 2.129103 16 H 2.455168 3.478458 4.031473 1.075996 2.128315 6 7 8 9 10 6 C 0.000000 7 H 4.033247 0.000000 8 H 3.192592 2.437760 0.000000 9 H 2.120491 4.045739 4.421417 0.000000 10 H 1.074162 4.154950 2.909288 3.055628 0.000000 11 H 1.075889 4.999624 4.036982 2.436697 1.801709 12 H 3.450450 1.801579 3.056197 2.927465 4.020175 13 H 2.456380 4.251604 2.440638 4.035121 2.550338 14 H 2.392429 3.752311 3.057542 2.909612 3.108163 15 H 2.707644 2.539368 2.924245 3.057731 2.555958 16 H 3.375986 2.632601 4.044476 2.434630 3.753579 11 12 13 14 15 11 H 0.000000 12 H 4.171680 0.000000 13 H 2.629706 3.753159 0.000000 14 H 2.552034 2.548922 1.801806 0.000000 15 H 3.757878 3.104409 4.174000 4.020653 0.000000 16 H 4.248544 2.541189 4.997458 4.150338 1.801884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982421 1.201783 0.253654 2 6 0 -1.411806 -0.006738 -0.279306 3 6 0 -0.971714 -1.208581 0.261166 4 6 0 0.972960 1.209677 -0.253269 5 6 0 1.412124 0.003782 0.277535 6 6 0 0.980515 -1.201090 -0.260631 7 1 0 -1.308770 2.119015 -0.204462 8 1 0 -1.800282 -0.011401 -1.282614 9 1 0 1.802669 0.001698 1.280099 10 1 0 0.823468 -1.267747 -1.321158 11 1 0 1.311290 -2.120887 0.188920 12 1 0 -0.832685 1.275962 1.314845 13 1 0 -1.291256 -2.132521 -0.187873 14 1 0 -0.812592 -1.272872 1.321560 15 1 0 0.819125 1.288196 -1.313601 16 1 0 1.291085 2.127559 0.209392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948954 4.0351006 2.4741841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8300622445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.000002 0.000510 -0.020442 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310735 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323591 0.000064655 0.000258601 2 6 -0.000217702 0.000309382 -0.000414527 3 6 -0.000198904 -0.000446300 0.000113377 4 6 0.000710385 0.000225253 0.000507176 5 6 0.000072223 0.000141016 0.000286542 6 6 -0.000524785 -0.000105225 -0.000326649 7 1 -0.000006313 0.000026235 0.000100896 8 1 0.000058357 0.000118445 -0.000114020 9 1 -0.000049713 -0.000112690 0.000092904 10 1 -0.000076532 -0.000029941 -0.000147335 11 1 0.000111838 0.000039036 -0.000288865 12 1 -0.000015334 -0.000018088 0.000051742 13 1 0.000022465 -0.000069439 -0.000075531 14 1 0.000152646 0.000004223 -0.000183280 15 1 -0.000355310 0.000106734 -0.000030276 16 1 -0.000006912 -0.000253298 0.000169244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710385 RMS 0.000230442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721066 RMS 0.000145473 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08358 0.01011 0.01501 0.01584 0.01789 Eigenvalues --- 0.02114 0.02450 0.02645 0.02781 0.03131 Eigenvalues --- 0.03542 0.03741 0.05101 0.05695 0.07367 Eigenvalues --- 0.08476 0.08811 0.09694 0.10944 0.11771 Eigenvalues --- 0.11905 0.12492 0.14399 0.15017 0.15077 Eigenvalues --- 0.15612 0.19099 0.29356 0.34435 0.34438 Eigenvalues --- 0.34440 0.34442 0.34445 0.34451 0.34464 Eigenvalues --- 0.34520 0.34602 0.34657 0.37765 0.38764 Eigenvalues --- 0.40029 0.450601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D36 D37 D39 D24 1 0.21293 0.20924 0.19444 0.19179 0.19153 A16 D35 R7 A10 D25 1 0.19128 0.18966 -0.17767 -0.17645 0.17529 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02948 0.13341 -0.00018 -0.08358 2 R2 -0.65773 0.01894 0.00006 0.01011 3 R3 0.00178 0.00226 0.00007 0.01501 4 R4 0.00131 0.00519 -0.00001 0.01584 5 R5 -0.02971 -0.08378 0.00001 0.01789 6 R6 0.00000 -0.00023 -0.00016 0.02114 7 R7 0.65780 -0.17767 0.00010 0.02450 8 R8 -0.00177 -0.00136 -0.00002 0.02645 9 R9 -0.00130 0.00339 -0.00009 0.02781 10 R10 -0.02935 0.10607 -0.00001 0.03131 11 R11 -0.00130 0.00375 -0.00019 0.03542 12 R12 -0.00177 0.00386 -0.00006 0.03741 13 R13 0.02962 -0.11520 0.00009 0.05101 14 R14 0.00000 -0.00009 0.00039 0.05695 15 R15 0.00131 0.00166 0.00036 0.07367 16 R16 0.00178 -0.00211 -0.00020 0.08476 17 A1 0.07374 0.14202 0.00025 0.08811 18 A2 -0.00125 -0.06688 0.00038 0.09694 19 A3 -0.01422 -0.03600 0.00001 0.10944 20 A4 -0.01448 -0.04025 -0.00016 0.11771 21 A5 0.00700 0.08889 -0.00028 0.11905 22 A6 -0.01691 -0.02475 0.00002 0.12492 23 A7 0.00008 -0.01352 -0.00002 0.14399 24 A8 0.01044 -0.01055 -0.00018 0.15017 25 A9 -0.01053 0.01677 -0.00005 0.15077 26 A10 -0.07368 -0.17645 -0.00011 0.15612 27 A11 0.00161 0.11561 -0.00005 0.19099 28 A12 0.01365 -0.01579 -0.00003 0.29356 29 A13 0.01456 0.05375 0.00005 0.34435 30 A14 -0.00668 -0.04249 0.00002 0.34438 31 A15 0.01685 -0.00656 0.00000 0.34440 32 A16 -0.07372 0.19128 0.00004 0.34442 33 A17 -0.00670 0.08109 -0.00003 0.34445 34 A18 0.01436 -0.01056 0.00004 0.34451 35 A19 0.01428 -0.01742 -0.00015 0.34464 36 A20 0.00087 -0.12184 -0.00002 0.34520 37 A21 0.01691 -0.02600 0.00000 0.34602 38 A22 -0.00004 -0.02839 -0.00011 0.34657 39 A23 -0.01052 -0.00031 0.00063 0.37765 40 A24 0.01058 0.02103 -0.00004 0.38764 41 A25 0.07364 -0.17384 0.00045 0.40029 42 A26 0.00672 -0.06471 0.00063 0.45060 43 A27 -0.01430 0.05022 0.000001000.00000 44 A28 -0.01392 0.00734 0.000001000.00000 45 A29 -0.00175 0.08785 0.000001000.00000 46 A30 -0.01684 0.01659 0.000001000.00000 47 D1 0.06155 0.15365 0.000001000.00000 48 D2 0.06369 0.17305 0.000001000.00000 49 D3 0.05655 0.15150 0.000001000.00000 50 D4 0.05869 0.17090 0.000001000.00000 51 D5 -0.00811 -0.08954 0.000001000.00000 52 D6 -0.00597 -0.07014 0.000001000.00000 53 D7 -0.00041 0.17445 0.000001000.00000 54 D8 0.03735 0.08389 0.000001000.00000 55 D9 0.08882 0.09469 0.000001000.00000 56 D10 -0.08897 0.10377 0.000001000.00000 57 D11 -0.05121 0.01322 0.000001000.00000 58 D12 0.00026 0.02402 0.000001000.00000 59 D13 -0.03771 0.04288 0.000001000.00000 60 D14 0.00005 -0.04768 0.000001000.00000 61 D15 0.05152 -0.03688 0.000001000.00000 62 D16 0.06158 0.13564 0.000001000.00000 63 D17 0.05680 0.13925 0.000001000.00000 64 D18 -0.00813 -0.03121 0.000001000.00000 65 D19 0.06363 0.11079 0.000001000.00000 66 D20 0.05884 0.11441 0.000001000.00000 67 D21 -0.00609 -0.05606 0.000001000.00000 68 D22 0.00036 0.21293 0.000001000.00000 69 D23 0.03759 0.09823 0.000001000.00000 70 D24 0.08878 0.19153 0.000001000.00000 71 D25 -0.08874 0.17529 0.000001000.00000 72 D26 -0.05151 0.06059 0.000001000.00000 73 D27 -0.00032 0.15389 0.000001000.00000 74 D28 -0.03739 0.16339 0.000001000.00000 75 D29 -0.00016 0.04869 0.000001000.00000 76 D30 0.05103 0.14199 0.000001000.00000 77 D31 -0.06145 0.12935 0.000001000.00000 78 D32 -0.06363 0.14892 0.000001000.00000 79 D33 0.00833 -0.12400 0.000001000.00000 80 D34 0.00614 -0.10443 0.000001000.00000 81 D35 -0.05635 0.18966 0.000001000.00000 82 D36 -0.05854 0.20924 0.000001000.00000 83 D37 -0.06148 0.19444 0.000001000.00000 84 D38 0.00814 -0.01746 0.000001000.00000 85 D39 -0.05669 0.19179 0.000001000.00000 86 D40 -0.06349 0.17062 0.000001000.00000 87 D41 0.00613 -0.04128 0.000001000.00000 88 D42 -0.05870 0.16798 0.000001000.00000 RFO step: Lambda0=4.031376642D-07 Lambda=-1.48473591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156800 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62457 0.00035 0.00000 0.00150 0.00150 2.62607 R2 5.94330 0.00020 0.00000 0.00455 0.00455 5.94785 R3 2.03327 0.00004 0.00000 0.00011 0.00011 2.03338 R4 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R5 2.62544 -0.00037 0.00000 -0.00063 -0.00063 2.62481 R6 2.03316 -0.00008 0.00000 -0.00021 -0.00021 2.03295 R7 5.94419 0.00033 0.00000 0.00153 0.00153 5.94573 R8 2.03302 0.00009 0.00000 0.00025 0.00025 2.03327 R9 2.02993 -0.00001 0.00000 -0.00001 -0.00001 2.02992 R10 2.62448 0.00033 0.00000 0.00136 0.00136 2.62583 R11 2.03015 -0.00012 0.00000 -0.00026 -0.00026 2.02988 R12 2.03334 0.00004 0.00000 0.00014 0.00014 2.03348 R13 2.62367 0.00072 0.00000 0.00173 0.00173 2.62541 R14 2.03325 -0.00008 0.00000 -0.00023 -0.00023 2.03302 R15 2.02987 0.00005 0.00000 0.00011 0.00011 2.02998 R16 2.03313 0.00010 0.00000 0.00023 0.00023 2.03336 A1 1.00676 -0.00018 0.00000 -0.00016 -0.00016 1.00661 A2 2.07673 0.00012 0.00000 -0.00025 -0.00025 2.07649 A3 2.07401 0.00002 0.00000 0.00053 0.00053 2.07454 A4 2.45119 0.00008 0.00000 0.00038 0.00038 2.45157 A5 1.69843 0.00000 0.00000 0.00008 0.00008 1.69852 A6 1.98669 -0.00006 0.00000 -0.00030 -0.00030 1.98638 A7 2.10078 0.00010 0.00000 0.00149 0.00149 2.10227 A8 2.06377 -0.00001 0.00000 -0.00023 -0.00023 2.06354 A9 2.06394 -0.00011 0.00000 -0.00096 -0.00096 2.06298 A10 1.00885 0.00000 0.00000 -0.00018 -0.00018 1.00867 A11 2.07884 0.00006 0.00000 0.00044 0.00043 2.07927 A12 2.07455 -0.00008 0.00000 -0.00138 -0.00138 2.07317 A13 2.45849 0.00004 0.00000 0.00022 0.00022 2.45870 A14 1.68693 0.00004 0.00000 0.00136 0.00136 1.68829 A15 1.98737 -0.00005 0.00000 -0.00050 -0.00051 1.98686 A16 1.00682 -0.00016 0.00000 0.00023 0.00023 1.00706 A17 1.70024 -0.00009 0.00000 -0.00039 -0.00039 1.69985 A18 2.44695 0.00027 0.00000 0.00298 0.00297 2.44993 A19 2.07827 -0.00020 0.00000 -0.00283 -0.00283 2.07544 A20 2.07472 0.00020 0.00000 0.00138 0.00138 2.07610 A21 1.98710 -0.00006 0.00000 -0.00100 -0.00100 1.98609 A22 2.10258 0.00017 0.00000 0.00117 0.00117 2.10375 A23 2.06303 -0.00014 0.00000 -0.00059 -0.00059 2.06244 A24 2.06274 -0.00003 0.00000 -0.00022 -0.00022 2.06252 A25 1.00938 -0.00012 0.00000 -0.00091 -0.00090 1.00848 A26 1.68867 0.00012 0.00000 0.00009 0.00009 1.68877 A27 2.46025 -0.00010 0.00000 -0.00246 -0.00246 2.45779 A28 2.07373 0.00005 0.00000 0.00115 0.00115 2.07488 A29 2.07645 0.00011 0.00000 0.00199 0.00199 2.07844 A30 1.98716 -0.00007 0.00000 -0.00030 -0.00031 1.98685 D1 0.76748 -0.00014 0.00000 -0.00111 -0.00111 0.76637 D2 -2.01891 -0.00007 0.00000 -0.00183 -0.00183 -2.02074 D3 3.10320 -0.00011 0.00000 -0.00059 -0.00059 3.10261 D4 0.31682 -0.00004 0.00000 -0.00131 -0.00131 0.31551 D5 -0.62610 0.00000 0.00000 -0.00072 -0.00072 -0.62683 D6 2.87070 0.00007 0.00000 -0.00145 -0.00145 2.86925 D7 -3.13678 -0.00008 0.00000 0.00017 0.00017 -3.13661 D8 1.05328 -0.00010 0.00000 -0.00135 -0.00135 1.05192 D9 -1.43269 0.00001 0.00000 0.00358 0.00358 -1.42911 D10 1.44057 -0.00003 0.00000 0.00094 0.00094 1.44151 D11 -0.65256 -0.00004 0.00000 -0.00059 -0.00059 -0.65315 D12 -3.13852 0.00007 0.00000 0.00434 0.00434 -3.13418 D13 -1.04915 -0.00002 0.00000 0.00079 0.00079 -1.04836 D14 3.14091 -0.00003 0.00000 -0.00074 -0.00074 3.14017 D15 0.65494 0.00008 0.00000 0.00420 0.00420 0.65914 D16 -0.76247 0.00009 0.00000 0.00092 0.00092 -0.76155 D17 -3.10652 0.00007 0.00000 0.00083 0.00083 -3.10569 D18 0.61645 0.00021 0.00000 0.00369 0.00369 0.62014 D19 2.02388 0.00005 0.00000 0.00179 0.00179 2.02567 D20 -0.32017 0.00002 0.00000 0.00170 0.00170 -0.31847 D21 -2.88039 0.00016 0.00000 0.00456 0.00456 -2.87583 D22 -3.13297 -0.00007 0.00000 -0.00079 -0.00079 -3.13376 D23 -1.04142 -0.00022 0.00000 -0.00399 -0.00399 -1.04541 D24 1.44559 -0.00009 0.00000 -0.00189 -0.00189 1.44369 D25 -1.42471 0.00001 0.00000 -0.00038 -0.00038 -1.42510 D26 0.66684 -0.00015 0.00000 -0.00358 -0.00358 0.66326 D27 -3.12934 -0.00001 0.00000 -0.00148 -0.00148 -3.13083 D28 1.05484 0.00005 0.00000 0.00173 0.00173 1.05657 D29 -3.13680 -0.00010 0.00000 -0.00147 -0.00147 -3.13826 D30 -0.64979 0.00004 0.00000 0.00063 0.00063 -0.64917 D31 0.76611 -0.00015 0.00000 -0.00051 -0.00051 0.76560 D32 -2.01958 -0.00015 0.00000 -0.00158 -0.00158 -2.02116 D33 -0.62681 -0.00008 0.00000 -0.00224 -0.00224 -0.62905 D34 2.87069 -0.00008 0.00000 -0.00331 -0.00331 2.86737 D35 3.09748 0.00008 0.00000 0.00260 0.00260 3.10008 D36 0.31179 0.00008 0.00000 0.00153 0.00153 0.31332 D37 -0.76109 -0.00002 0.00000 0.00061 0.00061 -0.76048 D38 0.62117 0.00002 0.00000 -0.00073 -0.00074 0.62043 D39 -3.10815 0.00016 0.00000 0.00437 0.00437 -3.10378 D40 2.02465 -0.00004 0.00000 0.00161 0.00161 2.02626 D41 -2.87627 0.00000 0.00000 0.00026 0.00026 -2.87601 D42 -0.32240 0.00014 0.00000 0.00537 0.00537 -0.31703 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.004602 0.001800 NO RMS Displacement 0.001568 0.001200 NO Predicted change in Energy=-7.224581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151716 -0.971847 0.585869 2 6 0 1.761827 -1.460920 -0.655075 3 6 0 0.788270 -0.803803 -1.396475 4 6 0 0.496234 -1.289284 1.698440 5 6 0 -0.480595 -0.640220 0.953247 6 6 0 -0.868256 -1.134984 -0.285744 7 1 0 2.881622 -1.519489 1.156075 8 1 0 1.962232 -2.493453 -0.880985 9 1 0 -0.685879 0.392356 1.174715 10 1 0 -0.900112 -2.198607 -0.432847 11 1 0 -1.601398 -0.594579 -0.858684 12 1 0 2.194066 0.091266 0.734273 13 1 0 0.478570 -1.219286 -2.339423 14 1 0 0.746739 0.268968 -1.360133 15 1 0 0.540070 -2.362297 1.674797 16 1 0 0.804632 -0.862744 2.636995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389658 0.000000 3 C 2.411828 1.388988 0.000000 4 C 2.019704 2.677727 3.146343 0.000000 5 C 2.678434 2.879011 2.675439 1.389530 0.000000 6 C 3.147468 2.675813 2.021753 2.413012 1.389305 7 H 1.076016 2.130173 3.377846 2.457078 3.481201 8 H 2.121993 1.075790 2.121046 3.201970 3.572994 9 H 3.203082 3.574077 3.196080 2.121224 1.075826 10 H 3.443310 2.771189 2.392633 2.705371 2.127397 11 H 4.039175 3.478977 2.458354 3.379580 2.131050 12 H 1.074256 2.127533 2.705087 2.391269 2.781516 13 H 3.379050 2.131235 1.075961 4.038508 3.478072 14 H 2.701944 2.126034 1.074189 3.441768 2.772129 15 H 2.390925 2.780913 3.453002 1.074169 2.127896 16 H 2.456351 3.480196 4.033934 1.076072 2.129868 6 7 8 9 10 6 C 0.000000 7 H 4.035873 0.000000 8 H 3.195530 2.437930 0.000000 9 H 2.121077 4.047538 4.423380 0.000000 10 H 1.074219 4.157811 2.912177 3.056671 0.000000 11 H 1.076009 5.001218 4.038029 2.438632 1.801678 12 H 3.452815 1.801439 3.056727 2.928946 4.022390 13 H 2.457365 4.252445 2.439630 4.037635 2.548503 14 H 2.394494 3.753346 3.055810 2.914287 3.108199 15 H 2.708025 2.542099 2.927759 3.056329 2.557945 16 H 3.378620 2.634070 4.046657 2.436219 3.756942 11 12 13 14 15 11 H 0.000000 12 H 4.172941 0.000000 13 H 2.628519 3.756072 0.000000 14 H 2.551648 2.552031 1.801617 0.000000 15 H 3.758888 3.104877 4.174233 4.022072 0.000000 16 H 4.252137 2.541852 4.999817 4.154655 1.801243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983049 1.202364 0.253439 2 6 0 -1.412202 -0.007587 -0.278534 3 6 0 -0.971390 -1.209425 0.260501 4 6 0 0.972029 1.211028 -0.253311 5 6 0 1.412608 0.004757 0.277343 6 6 0 0.982192 -1.201953 -0.260022 7 1 0 -1.310664 2.118904 -0.205291 8 1 0 -1.802611 -0.012857 -1.280969 9 1 0 1.804506 0.003621 1.279250 10 1 0 0.823647 -1.270634 -1.320255 11 1 0 1.310220 -2.122086 0.191142 12 1 0 -0.832412 1.278045 1.314385 13 1 0 -1.290662 -2.133462 -0.188844 14 1 0 -0.814504 -1.273914 1.321213 15 1 0 0.820415 1.287301 -1.313987 16 1 0 1.290938 2.129979 0.206861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901801 4.0334774 2.4716042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7519422864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000015 -0.000202 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318115 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222526 -0.000052796 0.000087832 2 6 -0.000086784 0.000119107 -0.000102697 3 6 0.000273694 -0.000002994 -0.000047294 4 6 0.000324838 -0.000034303 -0.000041507 5 6 -0.000183457 -0.000036566 -0.000332881 6 6 0.000121650 0.000116203 0.000443098 7 1 -0.000020092 0.000026884 0.000031316 8 1 0.000072983 -0.000025290 0.000017661 9 1 -0.000036250 0.000019806 -0.000005468 10 1 -0.000091157 0.000013854 0.000019810 11 1 0.000055921 0.000057339 0.000072715 12 1 0.000019647 0.000011800 -0.000054262 13 1 0.000062555 -0.000112357 0.000048089 14 1 -0.000151936 0.000034542 -0.000085585 15 1 -0.000080674 -0.000068563 -0.000054088 16 1 -0.000058411 -0.000066666 0.000003259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443098 RMS 0.000125411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506817 RMS 0.000093074 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08587 0.00827 0.01485 0.01605 0.01714 Eigenvalues --- 0.01928 0.02411 0.02651 0.02853 0.03017 Eigenvalues --- 0.03650 0.03781 0.04737 0.05134 0.07464 Eigenvalues --- 0.08445 0.08881 0.10038 0.10949 0.11776 Eigenvalues --- 0.11918 0.12481 0.14430 0.15073 0.15086 Eigenvalues --- 0.15601 0.19365 0.29398 0.34436 0.34437 Eigenvalues --- 0.34440 0.34442 0.34445 0.34452 0.34484 Eigenvalues --- 0.34524 0.34602 0.34672 0.37875 0.38910 Eigenvalues --- 0.40479 0.453631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D36 D35 A16 1 0.23714 0.22832 0.22519 0.22011 0.19818 D22 D37 D40 A25 A10 1 0.19335 0.19120 0.18237 -0.18147 -0.18059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02947 0.13565 0.00034 -0.08587 2 R2 -0.65791 0.06873 0.00013 0.00827 3 R3 0.00177 0.00207 0.00003 0.01485 4 R4 0.00130 0.00508 0.00000 0.01605 5 R5 -0.02971 -0.08357 -0.00016 0.01714 6 R6 0.00000 0.00001 -0.00005 0.01928 7 R7 0.65777 -0.16695 0.00003 0.02411 8 R8 -0.00178 -0.00076 0.00001 0.02651 9 R9 -0.00131 0.00403 -0.00008 0.02853 10 R10 -0.02938 0.10864 -0.00009 0.03017 11 R11 -0.00131 0.00451 0.00000 0.03650 12 R12 -0.00178 0.00360 0.00002 0.03781 13 R13 0.02964 -0.11390 0.00022 0.04737 14 R14 0.00000 -0.00048 0.00005 0.05134 15 R15 0.00130 0.00124 -0.00003 0.07464 16 R16 0.00177 -0.00248 0.00001 0.08445 17 A1 0.07368 0.14328 -0.00003 0.08881 18 A2 -0.00124 -0.07460 -0.00009 0.10038 19 A3 -0.01423 -0.02672 -0.00001 0.10949 20 A4 -0.01435 -0.04387 -0.00004 0.11776 21 A5 0.00690 0.08781 -0.00003 0.11918 22 A6 -0.01691 -0.02196 0.00002 0.12481 23 A7 0.00011 0.00163 -0.00004 0.14430 24 A8 0.01041 -0.01652 -0.00002 0.15073 25 A9 -0.01055 0.00943 0.00003 0.15086 26 A10 -0.07369 -0.18059 0.00004 0.15601 27 A11 0.00161 0.11635 0.00041 0.19365 28 A12 0.01380 -0.02307 0.00001 0.29398 29 A13 0.01447 0.04478 0.00000 0.34436 30 A14 -0.00671 -0.02086 0.00002 0.34437 31 A15 0.01687 -0.01024 0.00001 0.34440 32 A16 -0.07370 0.19818 0.00000 0.34442 33 A17 -0.00681 0.06497 0.00000 0.34445 34 A18 0.01431 0.02145 -0.00001 0.34452 35 A19 0.01434 -0.04144 -0.00004 0.34484 36 A20 0.00108 -0.10350 0.00005 0.34524 37 A21 0.01692 -0.03758 0.00000 0.34602 38 A22 -0.00010 -0.02077 0.00005 0.34672 39 A23 -0.01047 -0.00045 0.00001 0.37875 40 A24 0.01057 0.01838 -0.00032 0.38910 41 A25 0.07361 -0.18147 -0.00048 0.40479 42 A26 0.00655 -0.05927 -0.00010 0.45363 43 A27 -0.01435 0.01487 0.000001000.00000 44 A28 -0.01385 0.02200 0.000001000.00000 45 A29 -0.00145 0.10116 0.000001000.00000 46 A30 -0.01686 0.01829 0.000001000.00000 47 D1 0.06137 0.14648 0.000001000.00000 48 D2 0.06354 0.16181 0.000001000.00000 49 D3 0.05644 0.14277 0.000001000.00000 50 D4 0.05861 0.15810 0.000001000.00000 51 D5 -0.00821 -0.08942 0.000001000.00000 52 D6 -0.00604 -0.07408 0.000001000.00000 53 D7 -0.00036 0.16522 0.000001000.00000 54 D8 0.03736 0.05843 0.000001000.00000 55 D9 0.08874 0.11619 0.000001000.00000 56 D10 -0.08891 0.10388 0.000001000.00000 57 D11 -0.05120 -0.00290 0.000001000.00000 58 D12 0.00019 0.05485 0.000001000.00000 59 D13 -0.03764 0.04514 0.000001000.00000 60 D14 0.00008 -0.06165 0.000001000.00000 61 D15 0.05146 -0.00389 0.000001000.00000 62 D16 0.06146 0.13020 0.000001000.00000 63 D17 0.05681 0.14551 0.000001000.00000 64 D18 -0.00810 -0.00380 0.000001000.00000 65 D19 0.06346 0.10972 0.000001000.00000 66 D20 0.05881 0.12503 0.000001000.00000 67 D21 -0.00610 -0.02429 0.000001000.00000 68 D22 0.00035 0.19335 0.000001000.00000 69 D23 0.03756 0.05935 0.000001000.00000 70 D24 0.08884 0.14855 0.000001000.00000 71 D25 -0.08875 0.15633 0.000001000.00000 72 D26 -0.05154 0.02234 0.000001000.00000 73 D27 -0.00025 0.11153 0.000001000.00000 74 D28 -0.03735 0.16651 0.000001000.00000 75 D29 -0.00014 0.03252 0.000001000.00000 76 D30 0.05115 0.12171 0.000001000.00000 77 D31 -0.06132 0.12691 0.000001000.00000 78 D32 -0.06344 0.13199 0.000001000.00000 79 D33 0.00822 -0.12571 0.000001000.00000 80 D34 0.00610 -0.12062 0.000001000.00000 81 D35 -0.05645 0.22011 0.000001000.00000 82 D36 -0.05857 0.22519 0.000001000.00000 83 D37 -0.06131 0.19120 0.000001000.00000 84 D38 0.00826 -0.03008 0.000001000.00000 85 D39 -0.05665 0.23714 0.000001000.00000 86 D40 -0.06336 0.18237 0.000001000.00000 87 D41 0.00620 -0.03890 0.000001000.00000 88 D42 -0.05871 0.22832 0.000001000.00000 RFO step: Lambda0=1.362810472D-06 Lambda=-7.37623610D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262130 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 0.00005 0.00000 -0.00083 -0.00083 2.62524 R2 5.94785 -0.00006 0.00000 0.00010 0.00010 5.94796 R3 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R4 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R5 2.62481 -0.00016 0.00000 0.00035 0.00035 2.62515 R6 2.03295 0.00003 0.00000 0.00016 0.00016 2.03311 R7 5.94573 0.00006 0.00000 0.00011 0.00011 5.94584 R8 2.03327 -0.00002 0.00000 0.00004 0.00004 2.03331 R9 2.02992 0.00004 0.00000 0.00018 0.00018 2.03010 R10 2.62583 0.00012 0.00000 -0.00030 -0.00030 2.62554 R11 2.02988 0.00007 0.00000 0.00029 0.00029 2.03017 R12 2.03348 -0.00004 0.00000 -0.00016 -0.00016 2.03332 R13 2.62541 -0.00051 0.00000 -0.00068 -0.00068 2.62473 R14 2.03302 0.00002 0.00000 0.00007 0.00007 2.03309 R15 2.02998 -0.00001 0.00000 -0.00008 -0.00008 2.02990 R16 2.03336 -0.00005 0.00000 -0.00015 -0.00015 2.03321 A1 1.00661 0.00025 0.00000 0.00141 0.00141 1.00802 A2 2.07649 -0.00016 0.00000 -0.00098 -0.00098 2.07551 A3 2.07454 0.00002 0.00000 0.00080 0.00080 2.07534 A4 2.45157 -0.00006 0.00000 0.00023 0.00023 2.45180 A5 1.69852 -0.00005 0.00000 -0.00095 -0.00095 1.69757 A6 1.98638 0.00006 0.00000 0.00020 0.00020 1.98658 A7 2.10227 0.00004 0.00000 0.00105 0.00105 2.10331 A8 2.06354 -0.00009 0.00000 -0.00092 -0.00092 2.06262 A9 2.06298 0.00005 0.00000 -0.00011 -0.00011 2.06287 A10 1.00867 -0.00016 0.00000 0.00022 0.00022 1.00890 A11 2.07927 0.00008 0.00000 -0.00130 -0.00130 2.07797 A12 2.07317 0.00004 0.00000 0.00144 0.00144 2.07460 A13 2.45870 0.00000 0.00000 -0.00106 -0.00106 2.45764 A14 1.68829 0.00007 0.00000 0.00207 0.00207 1.69036 A15 1.98686 -0.00006 0.00000 -0.00063 -0.00063 1.98623 A16 1.00706 0.00022 0.00000 0.00076 0.00076 1.00782 A17 1.69985 -0.00005 0.00000 -0.00266 -0.00266 1.69719 A18 2.44993 -0.00002 0.00000 0.00369 0.00369 2.45362 A19 2.07544 0.00004 0.00000 -0.00076 -0.00076 2.07468 A20 2.07610 -0.00018 0.00000 0.00026 0.00026 2.07636 A21 1.98609 0.00006 0.00000 -0.00046 -0.00045 1.98564 A22 2.10375 -0.00001 0.00000 -0.00079 -0.00079 2.10296 A23 2.06244 -0.00001 0.00000 0.00096 0.00096 2.06340 A24 2.06252 0.00002 0.00000 0.00015 0.00015 2.06267 A25 1.00848 -0.00010 0.00000 -0.00017 -0.00017 1.00831 A26 1.68877 0.00004 0.00000 0.00278 0.00278 1.69154 A27 2.45779 0.00001 0.00000 -0.00290 -0.00290 2.45489 A28 2.07488 -0.00003 0.00000 -0.00021 -0.00022 2.07467 A29 2.07844 0.00006 0.00000 0.00012 0.00012 2.07856 A30 1.98685 -0.00002 0.00000 -0.00006 -0.00006 1.98679 D1 0.76637 0.00005 0.00000 -0.00263 -0.00263 0.76373 D2 -2.02074 0.00003 0.00000 -0.00268 -0.00268 -2.02342 D3 3.10261 0.00008 0.00000 -0.00180 -0.00180 3.10081 D4 0.31551 0.00006 0.00000 -0.00185 -0.00185 0.31365 D5 -0.62683 -0.00004 0.00000 -0.00170 -0.00170 -0.62853 D6 2.86925 -0.00006 0.00000 -0.00175 -0.00175 2.86750 D7 -3.13661 -0.00002 0.00000 -0.00028 -0.00028 -3.13689 D8 1.05192 0.00002 0.00000 0.00177 0.00177 1.05369 D9 -1.42911 -0.00004 0.00000 0.00108 0.00108 -1.42803 D10 1.44151 -0.00007 0.00000 -0.00018 -0.00018 1.44133 D11 -0.65315 -0.00004 0.00000 0.00187 0.00187 -0.65127 D12 -3.13418 -0.00009 0.00000 0.00119 0.00119 -3.13299 D13 -1.04836 -0.00002 0.00000 0.00100 0.00100 -1.04737 D14 3.14017 0.00001 0.00000 0.00305 0.00305 -3.13997 D15 0.65914 -0.00004 0.00000 0.00236 0.00236 0.66150 D16 -0.76155 0.00005 0.00000 0.00078 0.00078 -0.76077 D17 -3.10569 0.00010 0.00000 0.00157 0.00157 -3.10412 D18 0.62014 0.00000 0.00000 0.00268 0.00268 0.62282 D19 2.02567 0.00003 0.00000 0.00066 0.00066 2.02633 D20 -0.31847 0.00009 0.00000 0.00146 0.00146 -0.31701 D21 -2.87583 -0.00001 0.00000 0.00257 0.00257 -2.87326 D22 -3.13376 -0.00007 0.00000 -0.00471 -0.00470 -3.13847 D23 -1.04541 -0.00003 0.00000 -0.00404 -0.00404 -1.04944 D24 1.44369 -0.00003 0.00000 -0.00424 -0.00424 1.43945 D25 -1.42510 -0.00011 0.00000 -0.00609 -0.00609 -1.43119 D26 0.66326 -0.00008 0.00000 -0.00543 -0.00542 0.65783 D27 -3.13083 -0.00007 0.00000 -0.00563 -0.00563 -3.13646 D28 1.05657 -0.00011 0.00000 -0.00502 -0.00502 1.05155 D29 -3.13826 -0.00007 0.00000 -0.00435 -0.00435 3.14057 D30 -0.64917 -0.00007 0.00000 -0.00456 -0.00456 -0.65372 D31 0.76560 0.00005 0.00000 -0.00075 -0.00075 0.76485 D32 -2.02116 0.00005 0.00000 -0.00180 -0.00180 -2.02297 D33 -0.62905 0.00000 0.00000 0.00180 0.00180 -0.62725 D34 2.86737 0.00000 0.00000 0.00075 0.00075 2.86812 D35 3.10008 0.00013 0.00000 0.00369 0.00369 3.10378 D36 0.31332 0.00012 0.00000 0.00264 0.00264 0.31596 D37 -0.76048 0.00006 0.00000 -0.00096 -0.00096 -0.76144 D38 0.62043 0.00007 0.00000 0.00288 0.00288 0.62331 D39 -3.10378 0.00008 0.00000 0.00257 0.00257 -3.10121 D40 2.02626 0.00006 0.00000 0.00026 0.00025 2.02652 D41 -2.87601 0.00007 0.00000 0.00409 0.00409 -2.87192 D42 -0.31703 0.00008 0.00000 0.00379 0.00379 -0.31325 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.009180 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-3.006421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151853 -0.970783 0.585806 2 6 0 1.763385 -1.459825 -0.655105 3 6 0 0.787998 -0.805734 -1.397118 4 6 0 0.496136 -1.290095 1.698050 5 6 0 -0.480215 -0.639297 0.954035 6 6 0 -0.868551 -1.133397 -0.284605 7 1 0 2.882091 -1.518451 1.155535 8 1 0 1.967089 -2.491813 -0.880957 9 1 0 -0.685393 0.393173 1.176268 10 1 0 -0.903997 -2.196990 -0.430787 11 1 0 -1.599467 -0.591063 -0.858419 12 1 0 2.193069 0.092198 0.735343 13 1 0 0.479991 -1.224034 -2.339400 14 1 0 0.743378 0.267103 -1.363704 15 1 0 0.538952 -2.363241 1.671817 16 1 0 0.803419 -0.866673 2.638285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 C 2.412328 1.389172 0.000000 4 C 2.020011 2.678071 3.146403 0.000000 5 C 2.678294 2.880336 2.676562 1.389373 0.000000 6 C 3.147523 2.677857 2.022178 2.412021 1.388945 7 H 1.076002 2.129169 3.377756 2.457488 3.481180 8 H 2.121099 1.075874 2.121212 3.202984 3.576075 9 H 3.202966 3.575478 3.198527 2.121712 1.075863 10 H 3.446051 2.776447 2.394209 2.704585 2.126907 11 H 4.037620 3.479203 2.456881 3.378718 2.130737 12 H 1.074238 2.127615 2.707008 2.391049 2.780171 13 H 3.378770 2.130621 1.075982 4.038022 3.480032 14 H 2.704949 2.127159 1.074284 3.443882 2.773202 15 H 2.391612 2.780281 3.450538 1.074320 2.127416 16 H 2.458005 3.481348 4.035893 1.075989 2.129816 6 7 8 9 10 6 C 0.000000 7 H 4.036037 0.000000 8 H 3.200280 2.435562 0.000000 9 H 2.120876 4.047430 4.426171 0.000000 10 H 1.074177 4.160685 2.921081 3.056037 0.000000 11 H 1.075930 5.000042 4.041495 2.438074 1.801541 12 H 3.451940 1.801528 3.056240 2.927549 4.023935 13 H 2.459464 4.251040 2.438397 4.041460 2.550465 14 H 2.392524 3.756177 3.056490 2.916974 3.107400 15 H 2.705766 2.543721 2.927928 3.056536 2.555520 16 H 3.377856 2.635193 4.047255 2.437472 3.755558 11 12 13 14 15 11 H 0.000000 12 H 4.170161 0.000000 13 H 2.630228 3.757811 0.000000 14 H 2.545718 2.556988 1.801346 0.000000 15 H 3.757066 3.105200 4.170267 4.021801 0.000000 16 H 4.251678 2.543964 5.000966 4.159924 1.801033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982868 1.202241 0.254629 2 6 0 -1.413414 -0.006822 -0.277091 3 6 0 -0.971685 -1.210058 0.258536 4 6 0 0.971895 1.210495 -0.254565 5 6 0 1.412966 0.005285 0.277678 6 6 0 0.983113 -1.201496 -0.259049 7 1 0 -1.311082 2.118628 -0.203946 8 1 0 -1.806726 -0.010141 -1.278489 9 1 0 1.805484 0.004759 1.279381 10 1 0 0.827725 -1.271366 -1.319628 11 1 0 1.309061 -2.121278 0.194147 12 1 0 -0.830366 1.278159 1.315274 13 1 0 -1.292440 -2.132358 -0.193369 14 1 0 -0.813623 -1.278771 1.318905 15 1 0 0.819343 1.284137 -1.315447 16 1 0 1.292576 2.130360 0.202341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915687 4.0308384 2.4705787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7371162935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000107 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320170 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071228 0.000141581 0.000488865 2 6 -0.000476210 -0.000057956 -0.000342066 3 6 0.000374613 0.000077856 -0.000041779 4 6 0.000250698 -0.000275148 0.000117991 5 6 -0.000146128 0.000086741 -0.000278604 6 6 0.000000942 -0.000020266 0.000021895 7 1 0.000023706 0.000089693 0.000089830 8 1 -0.000032066 0.000011183 -0.000013798 9 1 0.000080445 0.000000362 0.000018474 10 1 0.000046595 -0.000020401 -0.000082059 11 1 -0.000086761 0.000036881 0.000114255 12 1 0.000013675 0.000009321 -0.000060534 13 1 -0.000050114 -0.000100437 0.000065755 14 1 0.000013302 -0.000043366 -0.000019016 15 1 -0.000037245 0.000027583 -0.000062016 16 1 0.000095776 0.000036374 -0.000017195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488865 RMS 0.000152440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531146 RMS 0.000107710 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07770 0.00628 0.01443 0.01543 0.01651 Eigenvalues --- 0.01888 0.02459 0.02682 0.02841 0.03003 Eigenvalues --- 0.03630 0.03731 0.04584 0.05132 0.07473 Eigenvalues --- 0.08420 0.08940 0.10025 0.10947 0.11814 Eigenvalues --- 0.11959 0.12469 0.14418 0.15076 0.15092 Eigenvalues --- 0.15618 0.19114 0.29443 0.34436 0.34438 Eigenvalues --- 0.34440 0.34443 0.34446 0.34452 0.34483 Eigenvalues --- 0.34525 0.34602 0.34675 0.37864 0.38852 Eigenvalues --- 0.40440 0.455911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D35 A16 1 0.28203 0.26801 0.26780 0.25596 0.20826 A10 D37 A25 D4 D40 1 -0.19038 0.18908 -0.18704 0.18338 0.17486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02942 0.13292 0.00041 -0.07770 2 R2 -0.65793 0.07538 -0.00010 0.00628 3 R3 0.00177 0.00253 -0.00010 0.01443 4 R4 0.00130 0.00423 -0.00002 0.01543 5 R5 -0.02963 -0.08034 -0.00003 0.01651 6 R6 0.00000 0.00037 -0.00001 0.01888 7 R7 0.65779 -0.15903 -0.00004 0.02459 8 R8 -0.00178 0.00036 -0.00001 0.02682 9 R9 -0.00131 0.00484 -0.00011 0.02841 10 R10 -0.02952 0.10827 -0.00001 0.03003 11 R11 -0.00131 0.00505 -0.00006 0.03630 12 R12 -0.00178 0.00298 0.00019 0.03731 13 R13 0.02965 -0.10538 -0.00003 0.04584 14 R14 0.00000 -0.00085 -0.00006 0.05132 15 R15 0.00130 0.00088 0.00000 0.07473 16 R16 0.00177 -0.00206 0.00000 0.08420 17 A1 0.07371 0.14926 -0.00008 0.08940 18 A2 -0.00122 -0.09633 0.00004 0.10025 19 A3 -0.01427 -0.01851 0.00003 0.10947 20 A4 -0.01424 -0.02911 0.00010 0.11814 21 A5 0.00675 0.08119 -0.00010 0.11959 22 A6 -0.01692 -0.01747 0.00005 0.12469 23 A7 0.00007 0.01677 0.00008 0.14418 24 A8 0.01048 -0.02590 0.00011 0.15076 25 A9 -0.01057 -0.00004 -0.00009 0.15092 26 A10 -0.07367 -0.19038 0.00018 0.15618 27 A11 0.00152 0.09849 0.00038 0.19114 28 A12 0.01395 -0.01950 -0.00001 0.29443 29 A13 0.01433 0.02484 0.00000 0.34436 30 A14 -0.00661 0.01592 -0.00002 0.34438 31 A15 0.01686 -0.00796 -0.00002 0.34440 32 A16 -0.07375 0.20826 0.00001 0.34443 33 A17 -0.00681 0.02623 -0.00002 0.34446 34 A18 0.01431 0.06932 0.00000 0.34452 35 A19 0.01422 -0.06182 0.00004 0.34483 36 A20 0.00142 -0.07520 -0.00002 0.34525 37 A21 0.01689 -0.05322 0.00000 0.34602 38 A22 -0.00011 -0.02514 -0.00001 0.34675 39 A23 -0.01043 0.00461 -0.00033 0.37864 40 A24 0.01054 0.01565 -0.00002 0.38852 41 A25 0.07378 -0.18704 -0.00026 0.40440 42 A26 0.00660 -0.02844 0.00060 0.45591 43 A27 -0.01442 -0.02441 0.000001000.00000 44 A28 -0.01396 0.02640 0.000001000.00000 45 A29 -0.00135 0.09767 0.000001000.00000 46 A30 -0.01688 0.02281 0.000001000.00000 47 D1 0.06121 0.13215 0.000001000.00000 48 D2 0.06337 0.16117 0.000001000.00000 49 D3 0.05640 0.15436 0.000001000.00000 50 D4 0.05856 0.18338 0.000001000.00000 51 D5 -0.00830 -0.09283 0.000001000.00000 52 D6 -0.00614 -0.06382 0.000001000.00000 53 D7 -0.00019 0.15260 0.000001000.00000 54 D8 0.03736 0.06054 0.000001000.00000 55 D9 0.08871 0.11071 0.000001000.00000 56 D10 -0.08880 0.12705 0.000001000.00000 57 D11 -0.05125 0.03499 0.000001000.00000 58 D12 0.00011 0.08516 0.000001000.00000 59 D13 -0.03747 0.04546 0.000001000.00000 60 D14 0.00007 -0.04661 0.000001000.00000 61 D15 0.05143 0.00356 0.000001000.00000 62 D16 0.06133 0.12884 0.000001000.00000 63 D17 0.05670 0.16336 0.000001000.00000 64 D18 -0.00819 0.03557 0.000001000.00000 65 D19 0.06335 0.09469 0.000001000.00000 66 D20 0.05872 0.12922 0.000001000.00000 67 D21 -0.00617 0.00142 0.000001000.00000 68 D22 0.00025 0.15766 0.000001000.00000 69 D23 0.03754 0.02173 0.000001000.00000 70 D24 0.08892 0.07614 0.000001000.00000 71 D25 -0.08879 0.08932 0.000001000.00000 72 D26 -0.05150 -0.04660 0.000001000.00000 73 D27 -0.00011 0.00780 0.000001000.00000 74 D28 -0.03736 0.14896 0.000001000.00000 75 D29 -0.00007 0.01303 0.000001000.00000 76 D30 0.05132 0.06744 0.000001000.00000 77 D31 -0.06135 0.11415 0.000001000.00000 78 D32 -0.06343 0.12620 0.000001000.00000 79 D33 0.00818 -0.10778 0.000001000.00000 80 D34 0.00610 -0.09573 0.000001000.00000 81 D35 -0.05656 0.25596 0.000001000.00000 82 D36 -0.05864 0.26801 0.000001000.00000 83 D37 -0.06128 0.18908 0.000001000.00000 84 D38 0.00827 0.00350 0.000001000.00000 85 D39 -0.05665 0.28203 0.000001000.00000 86 D40 -0.06335 0.17486 0.000001000.00000 87 D41 0.00620 -0.01073 0.000001000.00000 88 D42 -0.05872 0.26780 0.000001000.00000 RFO step: Lambda0=2.200055490D-06 Lambda=-6.80801589D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275695 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00053 0.00000 0.00040 0.00040 2.62565 R2 5.94796 -0.00014 0.00000 -0.00104 -0.00104 5.94692 R3 2.03335 0.00002 0.00000 0.00009 0.00009 2.03344 R4 2.03002 0.00000 0.00000 -0.00009 -0.00009 2.02993 R5 2.62515 -0.00025 0.00000 -0.00034 -0.00034 2.62482 R6 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R7 5.94584 -0.00013 0.00000 -0.00180 -0.00180 5.94404 R8 2.03331 0.00000 0.00000 0.00003 0.00003 2.03335 R9 2.03010 -0.00004 0.00000 -0.00015 -0.00015 2.02996 R10 2.62554 0.00035 0.00000 -0.00006 -0.00005 2.62548 R11 2.03017 -0.00003 0.00000 -0.00008 -0.00008 2.03009 R12 2.03332 0.00003 0.00000 0.00002 0.00002 2.03335 R13 2.62473 -0.00004 0.00000 0.00109 0.00109 2.62581 R14 2.03309 -0.00001 0.00000 -0.00007 -0.00007 2.03302 R15 2.02990 0.00003 0.00000 0.00013 0.00013 2.03003 R16 2.03321 0.00002 0.00000 0.00012 0.00012 2.03334 A1 1.00802 0.00001 0.00000 -0.00054 -0.00054 1.00747 A2 2.07551 -0.00001 0.00000 0.00021 0.00021 2.07573 A3 2.07534 0.00001 0.00000 0.00062 0.00062 2.07596 A4 2.45180 -0.00004 0.00000 0.00097 0.00097 2.45277 A5 1.69757 0.00006 0.00000 -0.00135 -0.00135 1.69622 A6 1.98658 -0.00002 0.00000 0.00007 0.00006 1.98664 A7 2.10331 0.00002 0.00000 0.00034 0.00034 2.10365 A8 2.06262 -0.00001 0.00000 0.00007 0.00007 2.06269 A9 2.06287 0.00000 0.00000 -0.00036 -0.00037 2.06250 A10 1.00890 -0.00031 0.00000 -0.00122 -0.00123 1.00767 A11 2.07797 0.00018 0.00000 -0.00109 -0.00109 2.07688 A12 2.07460 -0.00004 0.00000 -0.00058 -0.00058 2.07402 A13 2.45764 -0.00001 0.00000 -0.00266 -0.00267 2.45497 A14 1.69036 0.00009 0.00000 0.00412 0.00412 1.69448 A15 1.98623 -0.00004 0.00000 0.00040 0.00040 1.98663 A16 1.00782 0.00007 0.00000 -0.00022 -0.00022 1.00760 A17 1.69719 -0.00001 0.00000 -0.00319 -0.00319 1.69400 A18 2.45362 -0.00009 0.00000 0.00210 0.00210 2.45572 A19 2.07468 -0.00001 0.00000 -0.00095 -0.00096 2.07372 A20 2.07636 -0.00005 0.00000 0.00176 0.00176 2.07812 A21 1.98564 0.00006 0.00000 0.00021 0.00021 1.98585 A22 2.10296 -0.00002 0.00000 -0.00039 -0.00039 2.10257 A23 2.06340 -0.00006 0.00000 -0.00017 -0.00017 2.06323 A24 2.06267 0.00007 0.00000 0.00043 0.00043 2.06310 A25 1.00831 -0.00031 0.00000 -0.00137 -0.00138 1.00693 A26 1.69154 0.00005 0.00000 0.00281 0.00281 1.69435 A27 2.45489 0.00009 0.00000 -0.00086 -0.00086 2.45402 A28 2.07467 -0.00003 0.00000 0.00034 0.00034 2.07501 A29 2.07856 0.00019 0.00000 -0.00135 -0.00135 2.07721 A30 1.98679 -0.00008 0.00000 0.00001 0.00000 1.98679 D1 0.76373 0.00013 0.00000 -0.00060 -0.00060 0.76313 D2 -2.02342 0.00011 0.00000 -0.00067 -0.00067 -2.02409 D3 3.10081 0.00008 0.00000 0.00039 0.00039 3.10120 D4 0.31365 0.00006 0.00000 0.00033 0.00033 0.31398 D5 -0.62853 0.00006 0.00000 0.00206 0.00206 -0.62647 D6 2.86750 0.00003 0.00000 0.00200 0.00200 2.86950 D7 -3.13689 -0.00002 0.00000 -0.00266 -0.00266 -3.13955 D8 1.05369 -0.00001 0.00000 -0.00153 -0.00153 1.05216 D9 -1.42803 -0.00010 0.00000 -0.00605 -0.00605 -1.43408 D10 1.44133 -0.00003 0.00000 -0.00193 -0.00193 1.43939 D11 -0.65127 -0.00003 0.00000 -0.00081 -0.00081 -0.65208 D12 -3.13299 -0.00011 0.00000 -0.00533 -0.00533 -3.13832 D13 -1.04737 -0.00004 0.00000 -0.00091 -0.00091 -1.04828 D14 -3.13997 -0.00004 0.00000 0.00022 0.00022 -3.13975 D15 0.66150 -0.00012 0.00000 -0.00431 -0.00431 0.65719 D16 -0.76077 0.00001 0.00000 -0.00181 -0.00181 -0.76258 D17 -3.10412 0.00014 0.00000 0.00120 0.00120 -3.10292 D18 0.62282 -0.00005 0.00000 0.00340 0.00340 0.62622 D19 2.02633 0.00003 0.00000 -0.00166 -0.00166 2.02467 D20 -0.31701 0.00016 0.00000 0.00135 0.00135 -0.31566 D21 -2.87326 -0.00002 0.00000 0.00355 0.00355 -2.86971 D22 -3.13847 0.00000 0.00000 -0.00368 -0.00368 3.14104 D23 -1.04944 -0.00002 0.00000 -0.00269 -0.00269 -1.05214 D24 1.43945 -0.00004 0.00000 -0.00534 -0.00534 1.43411 D25 -1.43119 -0.00005 0.00000 -0.00564 -0.00564 -1.43682 D26 0.65783 -0.00007 0.00000 -0.00465 -0.00465 0.65319 D27 -3.13646 -0.00009 0.00000 -0.00730 -0.00729 3.13943 D28 1.05155 0.00003 0.00000 -0.00055 -0.00055 1.05100 D29 3.14057 0.00001 0.00000 0.00044 0.00044 3.14101 D30 -0.65372 0.00000 0.00000 -0.00221 -0.00221 -0.65593 D31 0.76485 0.00007 0.00000 -0.00046 -0.00046 0.76439 D32 -2.02297 0.00006 0.00000 -0.00015 -0.00015 -2.02312 D33 -0.62725 0.00003 0.00000 0.00332 0.00332 -0.62393 D34 2.86812 0.00002 0.00000 0.00363 0.00363 2.87175 D35 3.10378 0.00000 0.00000 0.00141 0.00141 3.10519 D36 0.31596 -0.00001 0.00000 0.00172 0.00172 0.31768 D37 -0.76144 0.00003 0.00000 -0.00200 -0.00200 -0.76344 D38 0.62331 -0.00007 0.00000 0.00064 0.00064 0.62395 D39 -3.10121 0.00004 0.00000 -0.00121 -0.00121 -3.10242 D40 2.02652 0.00002 0.00000 -0.00243 -0.00243 2.02409 D41 -2.87192 -0.00009 0.00000 0.00021 0.00021 -2.87170 D42 -0.31325 0.00003 0.00000 -0.00164 -0.00164 -0.31488 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.009833 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-2.301882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151113 -0.968165 0.586590 2 6 0 1.762648 -1.459275 -0.653744 3 6 0 0.787125 -0.807050 -1.396888 4 6 0 0.496559 -1.292033 1.697337 5 6 0 -0.478864 -0.639085 0.954043 6 6 0 -0.868216 -1.132314 -0.285270 7 1 0 2.881890 -1.514394 1.157102 8 1 0 1.966719 -2.491478 -0.878159 9 1 0 -0.681864 0.393636 1.176942 10 1 0 -0.906007 -2.195814 -0.432031 11 1 0 -1.599290 -0.588190 -0.857308 12 1 0 2.190310 0.094900 0.735744 13 1 0 0.479377 -1.228627 -2.337814 14 1 0 0.744448 0.265905 -1.367442 15 1 0 0.538671 -2.365063 1.667311 16 1 0 0.805119 -0.871876 2.638632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389432 0.000000 3 C 2.412593 1.388994 0.000000 4 C 2.018960 2.675543 3.145452 0.000000 5 C 2.675836 2.877858 2.675410 1.389345 0.000000 6 C 3.146972 2.676587 2.020308 2.412230 1.389521 7 H 1.076051 2.129531 3.378053 2.455830 3.478803 8 H 2.121314 1.075849 2.120806 3.198941 3.573402 9 H 3.198246 3.572160 3.197527 2.121549 1.075827 10 H 3.448289 2.777294 2.392971 2.705221 2.127689 11 H 4.036675 3.478916 2.456425 3.378489 2.130478 12 H 1.074193 2.128152 2.707501 2.391033 2.776847 13 H 3.378562 2.129806 1.076000 4.035686 3.478808 14 H 2.705527 2.126580 1.074207 3.446954 2.775750 15 H 2.391496 2.775944 3.446513 1.074276 2.126766 16 H 2.455982 3.478740 4.036081 1.076000 2.130879 6 7 8 9 10 6 C 0.000000 7 H 4.036052 0.000000 8 H 3.199328 2.436087 0.000000 9 H 2.121630 4.042439 4.422931 0.000000 10 H 1.074244 4.163873 2.922157 3.056842 0.000000 11 H 1.075996 4.999668 4.042197 2.437996 1.801654 12 H 3.450088 1.801569 3.056800 2.921179 4.024705 13 H 2.457278 4.250667 2.436713 4.041500 2.546909 14 H 2.393072 3.756520 3.055569 2.919687 3.107902 15 H 2.703993 2.544528 2.921425 3.056238 2.554013 16 H 3.378917 2.630729 4.042307 2.439094 3.756293 11 12 13 14 15 11 H 0.000000 12 H 4.167193 0.000000 13 H 2.631143 3.758427 0.000000 14 H 2.546139 2.557958 1.801529 0.000000 15 H 3.755244 3.105986 4.163656 4.021699 0.000000 16 H 4.252441 2.544483 4.999839 4.164956 1.801129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982888 1.201382 0.256309 2 6 0 -1.411976 -0.007626 -0.277268 3 6 0 -0.970016 -1.211177 0.257000 4 6 0 0.969819 1.211045 -0.256569 5 6 0 1.411682 0.007379 0.278429 6 6 0 0.983694 -1.201145 -0.257355 7 1 0 -1.311659 2.118179 -0.201160 8 1 0 -1.804430 -0.010202 -1.278978 9 1 0 1.802451 0.009270 1.280777 10 1 0 0.830361 -1.273270 -1.318150 11 1 0 1.311647 -2.119228 0.197988 12 1 0 -0.829397 1.276299 1.316836 13 1 0 -1.289497 -2.132429 -0.197975 14 1 0 -0.816097 -1.281625 1.317786 15 1 0 0.816028 1.280703 -1.317496 16 1 0 1.288708 2.133151 0.197091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902862 4.0365131 2.4727370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7850170753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000110 -0.000459 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321040 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042597 -0.000244375 0.000088890 2 6 0.000137742 -0.000091845 -0.000060033 3 6 0.000198698 0.000067610 -0.000206748 4 6 0.000061538 -0.000154948 0.000004927 5 6 -0.000306799 -0.000178501 -0.000162711 6 6 0.000131783 0.000344377 0.000327669 7 1 0.000038411 0.000105265 0.000020359 8 1 -0.000000145 -0.000020889 0.000058764 9 1 -0.000017196 -0.000001710 -0.000005956 10 1 0.000034938 0.000021122 -0.000000087 11 1 -0.000022109 -0.000017837 0.000032708 12 1 0.000009281 0.000034989 -0.000097917 13 1 -0.000031824 0.000009534 0.000005167 14 1 -0.000160425 0.000031032 0.000013072 15 1 0.000007655 -0.000008744 0.000027918 16 1 -0.000038951 0.000104921 -0.000046023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344377 RMS 0.000119552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461325 RMS 0.000072931 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08179 0.00452 0.01363 0.01600 0.01706 Eigenvalues --- 0.01909 0.02471 0.02701 0.02839 0.03177 Eigenvalues --- 0.03451 0.03717 0.04698 0.05131 0.07472 Eigenvalues --- 0.08465 0.09011 0.10042 0.10963 0.11849 Eigenvalues --- 0.12049 0.12464 0.14548 0.15083 0.15145 Eigenvalues --- 0.15712 0.19115 0.29458 0.34436 0.34438 Eigenvalues --- 0.34441 0.34443 0.34447 0.34453 0.34482 Eigenvalues --- 0.34526 0.34602 0.34677 0.37862 0.38870 Eigenvalues --- 0.40673 0.461331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D39 D35 D42 D4 1 0.27457 0.27223 0.25204 0.24675 0.20949 A16 A10 A25 D37 D2 1 0.20306 -0.20150 -0.19003 0.18477 0.17713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02948 0.13881 0.00005 -0.08179 2 R2 -0.65799 0.04653 -0.00004 0.00452 3 R3 0.00177 0.00327 -0.00005 0.01363 4 R4 0.00130 0.00369 0.00000 0.01600 5 R5 -0.02955 -0.08473 0.00002 0.01706 6 R6 0.00000 0.00017 -0.00004 0.01909 7 R7 0.65776 -0.12364 0.00008 0.02471 8 R8 -0.00178 0.00005 -0.00009 0.02701 9 R9 -0.00131 0.00369 0.00004 0.02839 10 R10 -0.02958 0.11415 0.00003 0.03177 11 R11 -0.00131 0.00481 0.00001 0.03451 12 R12 -0.00178 0.00296 -0.00005 0.03717 13 R13 0.02961 -0.09633 0.00014 0.04698 14 R14 0.00000 -0.00067 -0.00001 0.05131 15 R15 0.00130 0.00174 0.00003 0.07472 16 R16 0.00177 -0.00154 0.00011 0.08465 17 A1 0.07362 0.14928 0.00010 0.09011 18 A2 -0.00124 -0.10218 -0.00002 0.10042 19 A3 -0.01417 -0.01621 -0.00006 0.10963 20 A4 -0.01424 -0.02223 -0.00007 0.11849 21 A5 0.00671 0.07707 0.00014 0.12049 22 A6 -0.01689 -0.01562 0.00000 0.12464 23 A7 0.00002 0.01887 -0.00018 0.14548 24 A8 0.01049 -0.02551 0.00001 0.15083 25 A9 -0.01053 -0.00494 -0.00014 0.15145 26 A10 -0.07366 -0.20150 -0.00008 0.15712 27 A11 0.00139 0.09949 0.00014 0.19115 28 A12 0.01414 -0.02852 -0.00005 0.29458 29 A13 0.01428 0.01539 0.00001 0.34436 30 A14 -0.00677 0.02813 0.00001 0.34438 31 A15 0.01689 -0.00227 0.00002 0.34441 32 A16 -0.07367 0.20306 -0.00001 0.34443 33 A17 -0.00682 0.02548 0.00003 0.34447 34 A18 0.01439 0.06920 0.00002 0.34453 35 A19 0.01404 -0.06688 0.00001 0.34482 36 A20 0.00148 -0.07270 0.00001 0.34526 37 A21 0.01689 -0.04954 0.00000 0.34602 38 A22 -0.00004 -0.02145 -0.00001 0.34677 39 A23 -0.01046 -0.00077 0.00012 0.37862 40 A24 0.01049 0.01411 -0.00015 0.38870 41 A25 0.07364 -0.19003 -0.00043 0.40673 42 A26 0.00675 -0.02219 -0.00025 0.46133 43 A27 -0.01435 -0.02031 0.000001000.00000 44 A28 -0.01402 0.02429 0.000001000.00000 45 A29 -0.00133 0.09535 0.000001000.00000 46 A30 -0.01688 0.02075 0.000001000.00000 47 D1 0.06129 0.13950 0.000001000.00000 48 D2 0.06342 0.17713 0.000001000.00000 49 D3 0.05641 0.17186 0.000001000.00000 50 D4 0.05854 0.20949 0.000001000.00000 51 D5 -0.00830 -0.07882 0.000001000.00000 52 D6 -0.00617 -0.04120 0.000001000.00000 53 D7 -0.00004 0.14677 0.000001000.00000 54 D8 0.03743 0.06124 0.000001000.00000 55 D9 0.08873 0.09603 0.000001000.00000 56 D10 -0.08874 0.13386 0.000001000.00000 57 D11 -0.05126 0.04833 0.000001000.00000 58 D12 0.00004 0.08312 0.000001000.00000 59 D13 -0.03743 0.04440 0.000001000.00000 60 D14 0.00004 -0.04113 0.000001000.00000 61 D15 0.05134 -0.00635 0.000001000.00000 62 D16 0.06137 0.12725 0.000001000.00000 63 D17 0.05659 0.17517 0.000001000.00000 64 D18 -0.00814 0.05056 0.000001000.00000 65 D19 0.06341 0.08555 0.000001000.00000 66 D20 0.05862 0.13347 0.000001000.00000 67 D21 -0.00611 0.00886 0.000001000.00000 68 D22 0.00006 0.15819 0.000001000.00000 69 D23 0.03749 0.01672 0.000001000.00000 70 D24 0.08886 0.07761 0.000001000.00000 71 D25 -0.08879 0.08389 0.000001000.00000 72 D26 -0.05136 -0.05758 0.000001000.00000 73 D27 0.00002 0.00330 0.000001000.00000 74 D28 -0.03741 0.16708 0.000001000.00000 75 D29 0.00002 0.02561 0.000001000.00000 76 D30 0.05139 0.08650 0.000001000.00000 77 D31 -0.06143 0.11179 0.000001000.00000 78 D32 -0.06347 0.13432 0.000001000.00000 79 D33 0.00809 -0.10990 0.000001000.00000 80 D34 0.00605 -0.08737 0.000001000.00000 81 D35 -0.05669 0.25204 0.000001000.00000 82 D36 -0.05872 0.27457 0.000001000.00000 83 D37 -0.06138 0.18477 0.000001000.00000 84 D38 0.00824 0.00746 0.000001000.00000 85 D39 -0.05651 0.27223 0.000001000.00000 86 D40 -0.06350 0.15929 0.000001000.00000 87 D41 0.00612 -0.01802 0.000001000.00000 88 D42 -0.05863 0.24675 0.000001000.00000 RFO step: Lambda0=3.619936233D-08 Lambda=-3.36903351D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173459 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 0.00000 0.00000 0.00002 0.00002 2.62566 R2 5.94692 0.00010 0.00000 0.00057 0.00057 5.94748 R3 2.03344 -0.00002 0.00000 -0.00004 -0.00004 2.03340 R4 2.02993 0.00002 0.00000 0.00008 0.00008 2.03001 R5 2.62482 0.00010 0.00000 0.00067 0.00067 2.62549 R6 2.03306 0.00001 0.00000 0.00008 0.00008 2.03314 R7 5.94404 0.00015 0.00000 0.00187 0.00187 5.94592 R8 2.03335 0.00000 0.00000 0.00001 0.00001 2.03336 R9 2.02996 0.00004 0.00000 0.00014 0.00014 2.03009 R10 2.62548 0.00000 0.00000 -0.00002 -0.00002 2.62546 R11 2.03009 0.00001 0.00000 0.00007 0.00007 2.03016 R12 2.03335 -0.00001 0.00000 -0.00007 -0.00007 2.03328 R13 2.62581 -0.00046 0.00000 -0.00105 -0.00105 2.62477 R14 2.03302 0.00000 0.00000 0.00005 0.00005 2.03307 R15 2.03003 -0.00002 0.00000 -0.00007 -0.00007 2.02996 R16 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 1.00747 0.00016 0.00000 0.00077 0.00077 1.00824 A2 2.07573 -0.00007 0.00000 -0.00045 -0.00045 2.07527 A3 2.07596 -0.00004 0.00000 -0.00077 -0.00077 2.07520 A4 2.45277 0.00005 0.00000 0.00163 0.00163 2.45439 A5 1.69622 -0.00008 0.00000 -0.00082 -0.00082 1.69540 A6 1.98664 0.00003 0.00000 0.00002 0.00002 1.98666 A7 2.10365 0.00001 0.00000 0.00034 0.00034 2.10399 A8 2.06269 -0.00006 0.00000 -0.00052 -0.00052 2.06217 A9 2.06250 0.00004 0.00000 0.00002 0.00002 2.06252 A10 1.00767 0.00002 0.00000 -0.00043 -0.00043 1.00724 A11 2.07688 -0.00002 0.00000 -0.00050 -0.00050 2.07638 A12 2.07402 0.00007 0.00000 0.00128 0.00128 2.07531 A13 2.45497 0.00000 0.00000 -0.00157 -0.00157 2.45340 A14 1.69448 -0.00002 0.00000 0.00107 0.00107 1.69555 A15 1.98663 -0.00001 0.00000 0.00006 0.00006 1.98668 A16 1.00760 0.00014 0.00000 0.00147 0.00147 1.00907 A17 1.69400 -0.00002 0.00000 -0.00155 -0.00155 1.69245 A18 2.45572 -0.00006 0.00000 0.00089 0.00089 2.45660 A19 2.07372 0.00006 0.00000 0.00021 0.00021 2.07394 A20 2.07812 -0.00014 0.00000 -0.00039 -0.00039 2.07773 A21 1.98585 0.00005 0.00000 0.00008 0.00008 1.98593 A22 2.10257 -0.00002 0.00000 0.00012 0.00012 2.10269 A23 2.06323 0.00001 0.00000 -0.00011 -0.00012 2.06311 A24 2.06310 -0.00001 0.00000 -0.00050 -0.00050 2.06260 A25 1.00693 0.00010 0.00000 0.00084 0.00084 1.00778 A26 1.69435 -0.00009 0.00000 0.00040 0.00040 1.69475 A27 2.45402 0.00005 0.00000 -0.00101 -0.00101 2.45302 A28 2.07501 -0.00004 0.00000 -0.00001 -0.00001 2.07501 A29 2.07721 -0.00002 0.00000 0.00003 0.00004 2.07725 A30 1.98679 0.00003 0.00000 -0.00004 -0.00004 1.98675 D1 0.76313 -0.00002 0.00000 -0.00063 -0.00063 0.76251 D2 -2.02409 -0.00002 0.00000 -0.00010 -0.00010 -2.02419 D3 3.10120 0.00008 0.00000 0.00159 0.00159 3.10279 D4 0.31398 0.00008 0.00000 0.00212 0.00212 0.31610 D5 -0.62647 -0.00005 0.00000 -0.00060 -0.00060 -0.62706 D6 2.86950 -0.00005 0.00000 -0.00007 -0.00007 2.86943 D7 -3.13955 -0.00002 0.00000 -0.00287 -0.00287 3.14077 D8 1.05216 -0.00001 0.00000 -0.00241 -0.00241 1.04975 D9 -1.43408 0.00003 0.00000 -0.00137 -0.00137 -1.43545 D10 1.43939 -0.00008 0.00000 -0.00223 -0.00223 1.43716 D11 -0.65208 -0.00006 0.00000 -0.00178 -0.00178 -0.65386 D12 -3.13832 -0.00002 0.00000 -0.00074 -0.00074 -3.13906 D13 -1.04828 -0.00005 0.00000 -0.00341 -0.00341 -1.05169 D14 -3.13975 -0.00004 0.00000 -0.00296 -0.00296 3.14047 D15 0.65719 0.00000 0.00000 -0.00192 -0.00192 0.65527 D16 -0.76258 0.00002 0.00000 -0.00061 -0.00061 -0.76319 D17 -3.10292 0.00002 0.00000 0.00116 0.00116 -3.10176 D18 0.62622 -0.00004 0.00000 -0.00039 -0.00039 0.62583 D19 2.02467 0.00001 0.00000 -0.00124 -0.00124 2.02344 D20 -0.31566 0.00000 0.00000 0.00053 0.00053 -0.31513 D21 -2.86971 -0.00006 0.00000 -0.00102 -0.00102 -2.87073 D22 3.14104 -0.00001 0.00000 -0.00082 -0.00082 3.14022 D23 -1.05214 0.00005 0.00000 0.00013 0.00013 -1.05200 D24 1.43411 0.00004 0.00000 -0.00145 -0.00145 1.43266 D25 -1.43682 -0.00002 0.00000 -0.00139 -0.00139 -1.43821 D26 0.65319 0.00004 0.00000 -0.00043 -0.00043 0.65275 D27 3.13943 0.00003 0.00000 -0.00202 -0.00201 3.13742 D28 1.05100 -0.00010 0.00000 -0.00175 -0.00175 1.04924 D29 3.14101 -0.00004 0.00000 -0.00080 -0.00080 3.14021 D30 -0.65593 -0.00005 0.00000 -0.00238 -0.00238 -0.65831 D31 0.76439 -0.00004 0.00000 -0.00239 -0.00239 0.76200 D32 -2.02312 0.00001 0.00000 -0.00073 -0.00073 -2.02384 D33 -0.62393 -0.00007 0.00000 -0.00112 -0.00112 -0.62504 D34 2.87175 -0.00002 0.00000 0.00055 0.00055 2.87230 D35 3.10519 -0.00004 0.00000 -0.00097 -0.00097 3.10422 D36 0.31768 0.00001 0.00000 0.00070 0.00070 0.31838 D37 -0.76344 0.00009 0.00000 0.00109 0.00109 -0.76235 D38 0.62395 0.00006 0.00000 0.00220 0.00220 0.62615 D39 -3.10242 0.00000 0.00000 0.00217 0.00217 -3.10025 D40 2.02409 0.00004 0.00000 -0.00050 -0.00050 2.02359 D41 -2.87170 0.00002 0.00000 0.00061 0.00061 -2.87109 D42 -0.31488 -0.00004 0.00000 0.00058 0.00058 -0.31431 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-1.666000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151349 -0.967553 0.586738 2 6 0 1.763426 -1.459483 -0.653449 3 6 0 0.787806 -0.808075 -1.397843 4 6 0 0.496145 -1.292787 1.697329 5 6 0 -0.480138 -0.639684 0.955323 6 6 0 -0.868493 -1.130451 -0.284660 7 1 0 2.883162 -1.512814 1.156804 8 1 0 1.967612 -2.492004 -0.876502 9 1 0 -0.683562 0.392700 1.179512 10 1 0 -0.906686 -2.193652 -0.433220 11 1 0 -1.598805 -0.585053 -0.856436 12 1 0 2.190541 0.095769 0.734342 13 1 0 0.480288 -1.231528 -2.338007 14 1 0 0.743402 0.264922 -1.369881 15 1 0 0.539411 -2.365770 1.665904 16 1 0 0.804282 -0.873461 2.639090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389440 0.000000 3 C 2.413140 1.389348 0.000000 4 C 2.019627 2.675807 3.146443 0.000000 5 C 2.677327 2.879895 2.678326 1.389332 0.000000 6 C 3.147271 2.677922 2.021492 2.411818 1.388967 7 H 1.076028 2.129242 3.378372 2.457322 3.480623 8 H 2.121034 1.075893 2.121169 3.198116 3.574654 9 H 3.199748 3.574643 3.201491 2.121487 1.075853 10 H 3.448944 2.777949 2.391992 2.705315 2.127160 11 H 4.036424 3.480004 2.457392 3.378079 2.129993 12 H 1.074233 2.127722 2.707547 2.392992 2.778894 13 H 3.378795 2.129822 1.076005 4.035831 3.481195 14 H 2.707336 2.127745 1.074279 3.448967 2.778838 15 H 2.391225 2.774701 3.445963 1.074314 2.126917 16 H 2.456745 3.479108 4.037496 1.075964 2.130600 6 7 8 9 10 6 C 0.000000 7 H 4.037194 0.000000 8 H 3.201187 2.435442 0.000000 9 H 2.120846 4.043886 4.424639 0.000000 10 H 1.074209 4.165893 2.923543 3.056125 0.000000 11 H 1.075984 5.000190 4.044279 2.436956 1.801591 12 H 3.449590 1.801593 3.056319 2.923493 4.024607 13 H 2.458792 4.250485 2.436581 4.045442 2.545111 14 H 2.392274 3.758065 3.056592 2.924372 3.105593 15 H 2.704238 2.545562 2.918822 3.056369 2.554827 16 H 3.378244 2.632050 4.041338 2.438690 3.756249 11 12 13 14 15 11 H 0.000000 12 H 4.165722 0.000000 13 H 2.633555 3.758458 0.000000 14 H 2.544016 2.559410 1.801627 0.000000 15 H 3.755678 3.106962 4.161887 4.022206 0.000000 16 H 4.251671 2.547388 5.000468 4.167910 1.801176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982380 1.201922 0.257482 2 6 0 -1.412633 -0.006242 -0.277089 3 6 0 -0.971887 -1.211194 0.255942 4 6 0 0.970543 1.210321 -0.257216 5 6 0 1.413344 0.006855 0.277422 6 6 0 0.983671 -1.201461 -0.256042 7 1 0 -1.311782 2.119161 -0.198592 8 1 0 -1.804642 -0.007136 -1.279024 9 1 0 1.805357 0.009122 1.279310 10 1 0 0.829431 -1.274949 -1.316577 11 1 0 1.310890 -2.119276 0.200340 12 1 0 -0.829487 1.275175 1.318252 13 1 0 -1.291868 -2.131277 -0.201057 14 1 0 -0.817213 -1.284205 1.316518 15 1 0 0.814845 1.279836 -1.317912 16 1 0 1.290526 2.132343 0.195757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907653 4.0323724 2.4709069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7440897697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000087 0.000278 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321436 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100105 -0.000077881 0.000090196 2 6 -0.000364322 0.000106685 -0.000272319 3 6 0.000475298 -0.000014018 0.000087603 4 6 0.000344309 -0.000270265 0.000089983 5 6 0.000103318 0.000234072 -0.000266841 6 6 -0.000188836 -0.000120682 -0.000024866 7 1 -0.000025612 0.000079187 0.000114949 8 1 -0.000015100 0.000019191 -0.000016025 9 1 -0.000003325 -0.000010047 0.000058676 10 1 -0.000012685 -0.000008326 -0.000000039 11 1 -0.000031378 -0.000030390 0.000014581 12 1 -0.000065049 0.000010134 0.000009451 13 1 -0.000087967 0.000024922 0.000027339 14 1 0.000020475 -0.000043090 0.000034280 15 1 -0.000037228 0.000022674 0.000057036 16 1 -0.000011794 0.000077834 -0.000004004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475298 RMS 0.000138347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375850 RMS 0.000097947 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08950 -0.00361 0.01303 0.01605 0.01729 Eigenvalues --- 0.01936 0.02411 0.02635 0.02878 0.03349 Eigenvalues --- 0.03441 0.04023 0.04701 0.05480 0.07527 Eigenvalues --- 0.08391 0.08969 0.10079 0.10985 0.11837 Eigenvalues --- 0.12188 0.12475 0.14762 0.15081 0.15453 Eigenvalues --- 0.15749 0.19839 0.29427 0.34437 0.34439 Eigenvalues --- 0.34442 0.34446 0.34449 0.34455 0.34481 Eigenvalues --- 0.34528 0.34602 0.34680 0.38061 0.38887 Eigenvalues --- 0.40990 0.472331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 D35 1 0.31492 0.29207 0.25969 0.25741 0.23970 A16 A10 D17 D3 A25 1 0.23023 -0.22294 0.21599 0.20731 -0.18724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02956 0.13798 0.00038 -0.08950 2 R2 -0.65796 0.04166 0.00000 -0.00361 3 R3 0.00177 0.00289 0.00002 0.01303 4 R4 0.00130 0.00472 -0.00001 0.01605 5 R5 -0.02957 -0.08231 0.00000 0.01729 6 R6 0.00000 0.00111 0.00001 0.01936 7 R7 0.65783 -0.07080 0.00002 0.02411 8 R8 -0.00178 0.00024 0.00003 0.02635 9 R9 -0.00131 0.00388 0.00001 0.02878 10 R10 -0.02957 0.12014 0.00000 0.03349 11 R11 -0.00131 0.00505 0.00006 0.03441 12 R12 -0.00178 0.00187 0.00010 0.04023 13 R13 0.02954 -0.09546 -0.00002 0.04701 14 R14 0.00000 0.00032 0.00014 0.05480 15 R15 0.00130 0.00141 -0.00005 0.07527 16 R16 0.00177 -0.00139 0.00009 0.08391 17 A1 0.07372 0.16690 0.00002 0.08969 18 A2 -0.00143 -0.10676 0.00005 0.10079 19 A3 -0.01418 -0.03016 0.00003 0.10985 20 A4 -0.01418 0.02117 -0.00001 0.11837 21 A5 0.00669 0.03943 -0.00008 0.12188 22 A6 -0.01688 -0.01289 -0.00004 0.12475 23 A7 0.00000 0.02627 -0.00008 0.14762 24 A8 0.01055 -0.03471 0.00001 0.15081 25 A9 -0.01055 -0.00698 -0.00015 0.15453 26 A10 -0.07374 -0.22294 0.00001 0.15749 27 A11 0.00133 0.08172 -0.00046 0.19839 28 A12 0.01413 -0.00131 -0.00004 0.29427 29 A13 0.01424 -0.04499 0.00000 0.34437 30 A14 -0.00665 0.08609 -0.00001 0.34439 31 A15 0.01687 0.00126 0.00000 0.34442 32 A16 -0.07367 0.23023 0.00002 0.34446 33 A17 -0.00674 -0.03563 -0.00002 0.34449 34 A18 0.01435 0.10526 -0.00002 0.34455 35 A19 0.01403 -0.07080 0.00001 0.34481 36 A20 0.00151 -0.06242 -0.00002 0.34528 37 A21 0.01690 -0.04665 -0.00001 0.34602 38 A22 -0.00002 -0.01611 0.00002 0.34680 39 A23 -0.01056 -0.00777 -0.00021 0.38061 40 A24 0.01056 0.00670 -0.00020 0.38887 41 A25 0.07369 -0.18724 0.00015 0.40990 42 A26 0.00670 0.02165 0.00054 0.47233 43 A27 -0.01434 -0.05929 0.000001000.00000 44 A28 -0.01409 0.02505 0.000001000.00000 45 A29 -0.00124 0.09377 0.000001000.00000 46 A30 -0.01691 0.01423 0.000001000.00000 47 D1 0.06123 0.11909 0.000001000.00000 48 D2 0.06334 0.16918 0.000001000.00000 49 D3 0.05645 0.20731 0.000001000.00000 50 D4 0.05856 0.25741 0.000001000.00000 51 D5 -0.00829 -0.06996 0.000001000.00000 52 D6 -0.00619 -0.01986 0.000001000.00000 53 D7 0.00002 0.05233 0.000001000.00000 54 D8 0.03743 -0.00440 0.000001000.00000 55 D9 0.08874 0.02080 0.000001000.00000 56 D10 -0.08876 0.04694 0.000001000.00000 57 D11 -0.05135 -0.00979 0.000001000.00000 58 D12 -0.00004 0.01540 0.000001000.00000 59 D13 -0.03737 -0.04589 0.000001000.00000 60 D14 0.00004 -0.10262 0.000001000.00000 61 D15 0.05135 -0.07742 0.000001000.00000 62 D16 0.06130 0.09865 0.000001000.00000 63 D17 0.05652 0.21599 0.000001000.00000 64 D18 -0.00825 0.06593 0.000001000.00000 65 D19 0.06337 0.04304 0.000001000.00000 66 D20 0.05860 0.16039 0.000001000.00000 67 D21 -0.00617 0.01033 0.000001000.00000 68 D22 -0.00002 0.10229 0.000001000.00000 69 D23 0.03744 -0.01002 0.000001000.00000 70 D24 0.08884 -0.01023 0.000001000.00000 71 D25 -0.08879 0.00337 0.000001000.00000 72 D26 -0.05133 -0.10893 0.000001000.00000 73 D27 0.00008 -0.10914 0.000001000.00000 74 D28 -0.03742 0.11189 0.000001000.00000 75 D29 0.00004 -0.00041 0.000001000.00000 76 D30 0.05145 -0.00062 0.000001000.00000 77 D31 -0.06130 0.05563 0.000001000.00000 78 D32 -0.06337 0.10800 0.000001000.00000 79 D33 0.00816 -0.10424 0.000001000.00000 80 D34 0.00609 -0.05187 0.000001000.00000 81 D35 -0.05667 0.23970 0.000001000.00000 82 D36 -0.05874 0.29207 0.000001000.00000 83 D37 -0.06126 0.18175 0.000001000.00000 84 D38 0.00827 0.06579 0.000001000.00000 85 D39 -0.05651 0.31492 0.000001000.00000 86 D40 -0.06340 0.12652 0.000001000.00000 87 D41 0.00613 0.01056 0.000001000.00000 88 D42 -0.05865 0.25969 0.000001000.00000 RFO step: Lambda0=1.599852709D-06 Lambda=-3.61133785D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09603188 RMS(Int)= 0.00679826 Iteration 2 RMS(Cart)= 0.00730541 RMS(Int)= 0.00154858 Iteration 3 RMS(Cart)= 0.00004882 RMS(Int)= 0.00154785 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00154785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 0.00018 0.00000 0.02669 0.02871 2.65437 R2 5.94748 -0.00013 0.00000 0.06056 0.05853 6.00601 R3 2.03340 0.00000 0.00000 0.00022 0.00022 2.03362 R4 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R5 2.62549 -0.00037 0.00000 0.01237 0.01446 2.63994 R6 2.03314 -0.00002 0.00000 0.00123 0.00123 2.03437 R7 5.94592 -0.00010 0.00000 -0.02508 -0.02667 5.91924 R8 2.03336 -0.00001 0.00000 -0.00029 -0.00029 2.03307 R9 2.03009 -0.00004 0.00000 0.00398 0.00398 2.03407 R10 2.62546 0.00038 0.00000 0.00019 0.00238 2.62784 R11 2.03016 -0.00003 0.00000 0.00338 0.00338 2.03354 R12 2.03328 0.00002 0.00000 0.00033 0.00033 2.03360 R13 2.62477 0.00017 0.00000 -0.04250 -0.04060 2.58417 R14 2.03307 0.00000 0.00000 -0.00051 -0.00051 2.03255 R15 2.02996 0.00001 0.00000 -0.00035 -0.00035 2.02961 R16 2.03332 0.00000 0.00000 -0.00161 -0.00161 2.03171 A1 1.00824 0.00010 0.00000 -0.01823 -0.01794 0.99030 A2 2.07527 -0.00001 0.00000 -0.04097 -0.04434 2.03093 A3 2.07520 -0.00002 0.00000 0.01540 0.01498 2.09017 A4 2.45439 -0.00006 0.00000 -0.06022 -0.06192 2.39247 A5 1.69540 -0.00001 0.00000 0.09718 0.09709 1.79249 A6 1.98666 0.00002 0.00000 -0.00063 0.00021 1.98687 A7 2.10399 -0.00007 0.00000 0.01271 0.01647 2.12046 A8 2.06217 0.00002 0.00000 -0.00156 -0.00365 2.05852 A9 2.06252 0.00004 0.00000 0.00177 -0.00034 2.06218 A10 1.00724 -0.00021 0.00000 0.02629 0.02479 1.03203 A11 2.07638 0.00015 0.00000 0.04274 0.03709 2.11347 A12 2.07531 -0.00004 0.00000 -0.03119 -0.03096 2.04435 A13 2.45340 0.00007 0.00000 0.09796 0.09607 2.54948 A14 1.69555 -0.00001 0.00000 -0.10636 -0.10530 1.59025 A15 1.98668 -0.00003 0.00000 -0.01092 -0.00761 1.97908 A16 1.00907 0.00005 0.00000 -0.00044 0.00006 1.00913 A17 1.69245 0.00010 0.00000 0.10051 0.10028 1.79273 A18 2.45660 -0.00012 0.00000 -0.04546 -0.04775 2.40886 A19 2.07394 0.00002 0.00000 0.01170 0.00944 2.08337 A20 2.07773 -0.00005 0.00000 -0.05982 -0.06284 2.01489 A21 1.98593 0.00001 0.00000 -0.00275 -0.00382 1.98210 A22 2.10269 0.00003 0.00000 -0.00183 0.00113 2.10382 A23 2.06311 -0.00006 0.00000 0.00676 0.00539 2.06850 A24 2.06260 0.00006 0.00000 -0.00686 -0.00815 2.05445 A25 1.00778 -0.00031 0.00000 0.02816 0.02773 1.03551 A26 1.69475 0.00008 0.00000 -0.11911 -0.11904 1.57570 A27 2.45302 0.00007 0.00000 0.05147 0.04958 2.50259 A28 2.07501 -0.00003 0.00000 0.00718 0.00602 2.08103 A29 2.07725 0.00019 0.00000 0.03394 0.03087 2.10812 A30 1.98675 -0.00009 0.00000 0.00861 0.00762 1.99437 D1 0.76251 0.00011 0.00000 0.03338 0.03378 0.79629 D2 -2.02419 0.00010 0.00000 -0.00745 -0.00801 -2.03220 D3 3.10279 0.00006 0.00000 -0.02728 -0.02505 3.07775 D4 0.31610 0.00005 0.00000 -0.06810 -0.06684 0.24926 D5 -0.62706 0.00005 0.00000 -0.07524 -0.07530 -0.70236 D6 2.86943 0.00003 0.00000 -0.11606 -0.11709 2.75234 D7 3.14077 0.00007 0.00000 0.12265 0.12256 -3.01986 D8 1.04975 0.00009 0.00000 0.04201 0.04247 1.09222 D9 -1.43545 0.00000 0.00000 0.18628 0.18735 -1.24810 D10 1.43716 -0.00006 0.00000 0.18245 0.18074 1.61790 D11 -0.65386 -0.00004 0.00000 0.10182 0.10066 -0.55321 D12 -3.13906 -0.00013 0.00000 0.24608 0.24553 -2.89353 D13 -1.05169 0.00003 0.00000 0.08147 0.08133 -0.97036 D14 3.14047 0.00005 0.00000 0.00083 0.00125 -3.14147 D15 0.65527 -0.00004 0.00000 0.14510 0.14612 0.80140 D16 -0.76319 0.00009 0.00000 0.05128 0.05067 -0.71252 D17 -3.10176 0.00009 0.00000 -0.05514 -0.05790 3.12353 D18 0.62583 -0.00003 0.00000 -0.05269 -0.05222 0.57360 D19 2.02344 0.00010 0.00000 0.09146 0.09190 2.11534 D20 -0.31513 0.00010 0.00000 -0.01496 -0.01667 -0.33180 D21 -2.87073 -0.00003 0.00000 -0.01251 -0.01099 -2.88173 D22 3.14022 0.00005 0.00000 0.12208 0.12116 -3.02181 D23 -1.05200 -0.00001 0.00000 0.07037 0.07002 -0.98198 D24 1.43266 0.00002 0.00000 0.19994 0.19830 1.63097 D25 -1.43821 0.00002 0.00000 0.17596 0.17768 -1.26053 D26 0.65275 -0.00004 0.00000 0.12426 0.12654 0.77929 D27 3.13742 -0.00001 0.00000 0.25383 0.25482 -2.89095 D28 1.04924 0.00005 0.00000 0.09550 0.09474 1.14399 D29 3.14021 -0.00001 0.00000 0.04379 0.04360 -3.09937 D30 -0.65831 0.00002 0.00000 0.17336 0.17188 -0.48643 D31 0.76200 0.00018 0.00000 0.03061 0.03089 0.79289 D32 -2.02384 0.00010 0.00000 0.03800 0.03764 -1.98621 D33 -0.62504 0.00003 0.00000 -0.09727 -0.09713 -0.72217 D34 2.87230 -0.00006 0.00000 -0.08988 -0.09039 2.78191 D35 3.10422 0.00006 0.00000 -0.00348 -0.00197 3.10225 D36 0.31838 -0.00002 0.00000 0.00391 0.00477 0.32315 D37 -0.76235 -0.00002 0.00000 0.07194 0.07199 -0.69036 D38 0.62615 -0.00010 0.00000 -0.07665 -0.07712 0.54903 D39 -3.10025 0.00001 0.00000 0.01755 0.01640 -3.08385 D40 2.02359 0.00004 0.00000 0.06727 0.06798 2.09157 D41 -2.87109 -0.00003 0.00000 -0.08132 -0.08113 -2.95222 D42 -0.31431 0.00008 0.00000 0.01287 0.01238 -0.30192 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.339803 0.001800 NO RMS Displacement 0.098223 0.001200 NO Predicted change in Energy=-9.695568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.176057 -1.045290 0.592888 2 6 0 1.750420 -1.464052 -0.678515 3 6 0 0.776399 -0.759930 -1.390625 4 6 0 0.497220 -1.212857 1.696186 5 6 0 -0.517511 -0.640631 0.936827 6 6 0 -0.881712 -1.188633 -0.261948 7 1 0 2.885152 -1.681740 1.093089 8 1 0 1.960459 -2.478258 -0.972133 9 1 0 -0.773874 0.388692 1.114728 10 1 0 -0.798798 -2.250505 -0.400068 11 1 0 -1.628754 -0.720007 -0.876954 12 1 0 2.317428 0.001213 0.789931 13 1 0 0.467015 -1.077087 -2.371008 14 1 0 0.747156 0.307832 -1.257846 15 1 0 0.550535 -2.284027 1.784193 16 1 0 0.742548 -0.693645 2.606298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404633 0.000000 3 C 2.444340 1.396998 0.000000 4 C 2.015897 2.696815 3.132329 0.000000 5 C 2.745424 2.903595 2.665609 1.390592 0.000000 6 C 3.178246 2.679087 2.051105 2.395063 1.367483 7 H 1.076144 2.115085 3.386061 2.507149 3.561803 8 H 2.132879 1.076542 2.128329 3.295790 3.627856 9 H 3.321252 3.608385 3.162194 2.125731 1.075581 10 H 3.359802 2.682267 2.384169 2.674071 2.111423 11 H 4.091801 3.465804 2.459718 3.373976 2.128606 12 H 1.074234 2.150543 2.776497 2.368210 2.910398 13 H 3.421479 2.159029 1.075853 4.069572 3.478730 14 H 2.701465 2.117011 1.076384 3.331856 2.704728 15 H 2.365586 2.859548 3.528931 1.076101 2.135298 16 H 2.496482 3.521268 3.997616 1.076137 2.092293 6 7 8 9 10 6 C 0.000000 7 H 4.033429 0.000000 8 H 3.200850 2.398883 0.000000 9 H 2.096381 4.204239 4.477831 0.000000 10 H 1.074023 4.015532 2.827124 3.043121 0.000000 11 H 1.075135 5.018102 3.997869 2.434508 1.805179 12 H 3.571649 1.801817 3.062690 3.132376 4.024574 13 H 2.505922 4.267665 2.480022 3.979782 2.619885 14 H 2.425785 3.749176 3.052218 2.819429 3.109798 15 H 2.727253 2.508149 3.102087 3.057068 2.567648 16 H 3.333177 2.803014 4.180110 2.386581 3.719919 11 12 13 14 15 11 H 0.000000 12 H 4.344078 0.000000 13 H 2.598452 3.818154 0.000000 14 H 2.616578 2.598684 1.798780 0.000000 15 H 3.778513 3.054961 4.327745 4.001299 0.000000 16 H 4.213883 2.502451 4.999653 3.991815 1.800567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165268 1.082651 0.192792 2 6 0 -1.405866 -0.222725 -0.266663 3 6 0 -0.782214 -1.328304 0.316740 4 6 0 0.799061 1.328058 -0.188032 5 6 0 1.422663 0.168607 0.259785 6 6 0 1.145557 -1.038085 -0.320834 7 1 0 -1.641491 1.877350 -0.354703 8 1 0 -1.838663 -0.341380 -1.245208 9 1 0 1.846314 0.162442 1.248398 10 1 0 0.889828 -1.072129 -1.363412 11 1 0 1.584900 -1.944023 0.056218 12 1 0 -1.083662 1.270151 1.247384 13 1 0 -0.983777 -2.326771 -0.029517 14 1 0 -0.575793 -1.275384 1.371819 15 1 0 0.669984 1.483349 -1.245016 16 1 0 1.048759 2.225184 0.351307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935886 3.9687739 2.4428757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0511546094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997643 0.000540 -0.003354 -0.068534 Ang= 7.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. 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) = -231.616231870 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011048074 0.001212362 -0.004508847 2 6 -0.007035533 0.007278350 -0.006716909 3 6 0.019155201 0.001706115 0.007524243 4 6 0.006947995 -0.005457192 0.008490369 5 6 0.002407966 0.007442347 -0.000382836 6 6 -0.005024435 -0.007820806 -0.012560630 7 1 -0.001216005 0.001143076 0.003592582 8 1 -0.001698531 -0.000175254 0.001222063 9 1 0.000517202 0.000226680 0.001517035 10 1 -0.002673633 0.000346093 0.000305414 11 1 -0.001125549 0.000323072 0.001340589 12 1 0.000058210 0.000419900 -0.002190842 13 1 -0.000084990 -0.003915837 0.001985693 14 1 -0.002956950 -0.001425345 -0.000317647 15 1 -0.001740897 0.001112703 -0.000421859 16 1 0.005518022 -0.002416264 0.001121582 ------------------------------------------------------------------- Cartesian Forces: Max 0.019155201 RMS 0.005171906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017624713 RMS 0.003933603 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09026 0.00474 0.01313 0.01608 0.01729 Eigenvalues --- 0.01992 0.02537 0.02661 0.02826 0.03282 Eigenvalues --- 0.03546 0.03998 0.04702 0.05488 0.07580 Eigenvalues --- 0.08177 0.09073 0.09996 0.10875 0.11665 Eigenvalues --- 0.12223 0.12648 0.14835 0.15218 0.15604 Eigenvalues --- 0.15825 0.20186 0.29465 0.34437 0.34439 Eigenvalues --- 0.34442 0.34446 0.34449 0.34456 0.34481 Eigenvalues --- 0.34529 0.34603 0.34683 0.38155 0.39143 Eigenvalues --- 0.41310 0.475821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 A16 1 0.32219 0.27396 0.26786 0.23846 0.23079 D35 A10 D17 D3 D37 1 0.22159 -0.21200 0.20761 0.19787 0.19149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02759 0.13869 0.00976 -0.09026 2 R2 -0.66089 0.05965 -0.00326 0.00474 3 R3 0.00170 0.00282 0.00029 0.01313 4 R4 0.00122 0.00458 0.00160 0.01608 5 R5 -0.03305 -0.08243 0.00082 0.01729 6 R6 -0.00007 0.00125 -0.00041 0.01992 7 R7 0.65582 -0.06983 0.00399 0.02537 8 R8 -0.00186 0.00000 0.00017 0.02661 9 R9 -0.00139 0.00429 -0.00114 0.02826 10 R10 -0.02761 0.11943 -0.00063 0.03282 11 R11 -0.00139 0.00521 0.00143 0.03546 12 R12 -0.00186 0.00198 0.00181 0.03998 13 R13 0.03207 -0.10058 0.00240 0.04702 14 R14 -0.00008 0.00026 0.00152 0.05488 15 R15 0.00122 0.00117 -0.00257 0.07580 16 R16 0.00169 -0.00173 0.00249 0.08177 17 A1 0.07334 0.16142 0.00020 0.09073 18 A2 0.00092 -0.11264 0.00054 0.09996 19 A3 -0.01830 -0.03922 0.00013 0.10875 20 A4 -0.01074 0.00459 0.00077 0.11665 21 A5 0.00755 0.06313 -0.00255 0.12223 22 A6 -0.01720 -0.01821 0.00288 0.12648 23 A7 0.00255 0.02314 -0.00382 0.14835 24 A8 0.00787 -0.03201 0.00318 0.15218 25 A9 -0.01095 -0.00214 0.00495 0.15604 26 A10 -0.07411 -0.21200 -0.00305 0.15825 27 A11 0.00745 0.09811 -0.01439 0.20186 28 A12 0.01046 -0.01261 -0.00437 0.29465 29 A13 0.01499 -0.03111 0.00019 0.34437 30 A14 -0.00488 0.06881 -0.00035 0.34439 31 A15 0.01615 -0.00144 -0.00020 0.34442 32 A16 -0.07502 0.23079 0.00067 0.34446 33 A17 -0.00846 -0.01077 -0.00036 0.34449 34 A18 0.01125 0.09366 -0.00052 0.34456 35 A19 0.01876 -0.08457 -0.00049 0.34481 36 A20 0.00180 -0.07233 -0.00097 0.34529 37 A21 0.01705 -0.05858 -0.00026 0.34603 38 A22 -0.00257 -0.01864 0.00131 0.34683 39 A23 -0.01007 -0.00537 -0.00433 0.38155 40 A24 0.01254 0.00662 -0.00947 0.39143 41 A25 0.07473 -0.18114 0.01922 0.41310 42 A26 0.00104 0.00572 0.02065 0.47582 43 A27 -0.01504 -0.05436 0.000001000.00000 44 A28 -0.00889 0.01125 0.000001000.00000 45 A29 -0.00263 0.10143 0.000001000.00000 46 A30 -0.01634 0.00651 0.000001000.00000 47 D1 0.05765 0.12851 0.000001000.00000 48 D2 0.06147 0.16910 0.000001000.00000 49 D3 0.05093 0.19787 0.000001000.00000 50 D4 0.05476 0.23846 0.000001000.00000 51 D5 -0.01083 -0.08414 0.000001000.00000 52 D6 -0.00700 -0.04355 0.000001000.00000 53 D7 -0.00645 0.08014 0.000001000.00000 54 D8 0.03512 -0.00208 0.000001000.00000 55 D9 0.08766 0.04456 0.000001000.00000 56 D10 -0.08958 0.09435 0.000001000.00000 57 D11 -0.04801 0.01214 0.000001000.00000 58 D12 0.00453 0.05878 0.000001000.00000 59 D13 -0.03942 -0.02010 0.000001000.00000 60 D14 0.00214 -0.10231 0.000001000.00000 61 D15 0.05468 -0.05568 0.000001000.00000 62 D16 0.06070 0.10248 0.000001000.00000 63 D17 0.06113 0.20761 0.000001000.00000 64 D18 -0.00657 0.05579 0.000001000.00000 65 D19 0.06012 0.05667 0.000001000.00000 66 D20 0.06055 0.16180 0.000001000.00000 67 D21 -0.00715 0.00998 0.000001000.00000 68 D22 0.00722 0.12714 0.000001000.00000 69 D23 0.03937 0.01821 0.000001000.00000 70 D24 0.09139 0.04728 0.000001000.00000 71 D25 -0.08772 0.01921 0.000001000.00000 72 D26 -0.05557 -0.08972 0.000001000.00000 73 D27 -0.00356 -0.06065 0.000001000.00000 74 D28 -0.03410 0.11751 0.000001000.00000 75 D29 -0.00195 0.00858 0.000001000.00000 76 D30 0.05007 0.03765 0.000001000.00000 77 D31 -0.06140 0.06423 0.000001000.00000 78 D32 -0.06365 0.11660 0.000001000.00000 79 D33 0.00714 -0.11564 0.000001000.00000 80 D34 0.00488 -0.06327 0.000001000.00000 81 D35 -0.05413 0.22159 0.000001000.00000 82 D36 -0.05638 0.27396 0.000001000.00000 83 D37 -0.05755 0.19149 0.000001000.00000 84 D38 0.01069 0.04614 0.000001000.00000 85 D39 -0.05800 0.32219 0.000001000.00000 86 D40 -0.05985 0.13716 0.000001000.00000 87 D41 0.00839 -0.00818 0.000001000.00000 88 D42 -0.06030 0.26786 0.000001000.00000 RFO step: Lambda0=1.043247442D-03 Lambda=-5.75504126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04853280 RMS(Int)= 0.00122898 Iteration 2 RMS(Cart)= 0.00125896 RMS(Int)= 0.00040584 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00040584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65437 -0.00413 0.00000 -0.03138 -0.03110 2.62328 R2 6.00601 -0.00504 0.00000 -0.05787 -0.05810 5.94791 R3 2.03362 0.00019 0.00000 -0.00011 -0.00011 2.03350 R4 2.03001 0.00001 0.00000 -0.00023 -0.00023 2.02977 R5 2.63994 -0.01762 0.00000 -0.02386 -0.02357 2.61638 R6 2.03437 -0.00050 0.00000 -0.00158 -0.00158 2.03279 R7 5.91924 -0.00164 0.00000 0.03428 0.03400 5.95324 R8 2.03307 -0.00063 0.00000 -0.00081 -0.00081 2.03226 R9 2.03407 -0.00137 0.00000 -0.00389 -0.00389 2.03018 R10 2.62784 0.01602 0.00000 0.00642 0.00672 2.63456 R11 2.03354 -0.00123 0.00000 -0.00367 -0.00367 2.02987 R12 2.03360 0.00104 0.00000 0.00090 0.00090 2.03451 R13 2.58417 0.01568 0.00000 0.04487 0.04515 2.62932 R14 2.03255 0.00034 0.00000 0.00061 0.00061 2.03316 R15 2.02961 -0.00059 0.00000 -0.00055 -0.00055 2.02906 R16 2.03171 0.00016 0.00000 0.00120 0.00120 2.03291 A1 0.99030 0.00396 0.00000 0.00851 0.00871 0.99901 A2 2.03093 -0.00202 0.00000 0.02544 0.02475 2.05569 A3 2.09017 -0.00028 0.00000 -0.01108 -0.01118 2.07900 A4 2.39247 -0.00273 0.00000 0.02170 0.02116 2.41363 A5 1.79249 0.00062 0.00000 -0.04390 -0.04406 1.74844 A6 1.98687 0.00115 0.00000 0.00347 0.00349 1.99037 A7 2.12046 -0.00512 0.00000 -0.02563 -0.02496 2.09550 A8 2.05852 0.00154 0.00000 0.01033 0.00985 2.06837 A9 2.06218 0.00321 0.00000 0.00815 0.00768 2.06986 A10 1.03203 -0.00503 0.00000 -0.00570 -0.00600 1.02604 A11 2.11347 0.00295 0.00000 -0.01249 -0.01356 2.09991 A12 2.04435 0.00017 0.00000 0.02209 0.02205 2.06640 A13 2.54948 -0.00023 0.00000 -0.05054 -0.05074 2.49874 A14 1.59025 0.00093 0.00000 0.03980 0.03993 1.63019 A15 1.97908 -0.00056 0.00000 0.00343 0.00391 1.98299 A16 1.00913 0.00154 0.00000 -0.01672 -0.01634 0.99279 A17 1.79273 0.00132 0.00000 -0.04344 -0.04368 1.74905 A18 2.40886 -0.00214 0.00000 0.00621 0.00571 2.41457 A19 2.08337 -0.00070 0.00000 0.00214 0.00065 2.08402 A20 2.01489 0.00034 0.00000 0.04663 0.04592 2.06080 A21 1.98210 -0.00003 0.00000 0.00559 0.00385 1.98595 A22 2.10382 0.00138 0.00000 0.00334 0.00351 2.10733 A23 2.06850 -0.00227 0.00000 -0.00743 -0.00754 2.06096 A24 2.05445 0.00168 0.00000 0.00767 0.00756 2.06201 A25 1.03551 -0.00935 0.00000 -0.01525 -0.01502 1.02049 A26 1.57570 0.00443 0.00000 0.06623 0.06626 1.64197 A27 2.50259 0.00115 0.00000 -0.01326 -0.01368 2.48891 A28 2.08103 -0.00273 0.00000 -0.01634 -0.01709 2.06394 A29 2.10812 0.00691 0.00000 -0.00463 -0.00526 2.10286 A30 1.99437 -0.00317 0.00000 -0.01083 -0.01197 1.98240 D1 0.79629 0.00338 0.00000 -0.01143 -0.01138 0.78491 D2 -2.03220 0.00410 0.00000 0.01276 0.01265 -2.01955 D3 3.07775 0.00135 0.00000 0.00419 0.00464 3.08238 D4 0.24926 0.00207 0.00000 0.02838 0.02866 0.27792 D5 -0.70236 -0.00011 0.00000 0.03468 0.03465 -0.66771 D6 2.75234 0.00061 0.00000 0.05887 0.05867 2.81101 D7 -3.01986 -0.00108 0.00000 -0.06213 -0.06214 -3.08200 D8 1.09222 0.00171 0.00000 -0.00077 -0.00057 1.09165 D9 -1.24810 -0.00137 0.00000 -0.08477 -0.08473 -1.33283 D10 1.61790 -0.00354 0.00000 -0.09851 -0.09880 1.51911 D11 -0.55321 -0.00075 0.00000 -0.03714 -0.03723 -0.59044 D12 -2.89353 -0.00383 0.00000 -0.12114 -0.12138 -3.01491 D13 -0.97036 -0.00214 0.00000 -0.04885 -0.04886 -1.01922 D14 -3.14147 0.00065 0.00000 0.01251 0.01270 -3.12876 D15 0.80140 -0.00242 0.00000 -0.07149 -0.07145 0.72995 D16 -0.71252 0.00196 0.00000 -0.02742 -0.02755 -0.74007 D17 3.12353 0.00398 0.00000 0.03121 0.03077 -3.12889 D18 0.57360 -0.00046 0.00000 0.00575 0.00582 0.57942 D19 2.11534 0.00094 0.00000 -0.05130 -0.05122 2.06411 D20 -0.33180 0.00297 0.00000 0.00733 0.00709 -0.32471 D21 -2.88173 -0.00148 0.00000 -0.01813 -0.01786 -2.89958 D22 -3.02181 0.00149 0.00000 -0.05422 -0.05447 -3.07627 D23 -0.98198 -0.00023 0.00000 -0.02491 -0.02497 -1.00695 D24 1.63097 -0.00192 0.00000 -0.10723 -0.10721 1.52376 D25 -1.26053 -0.00010 0.00000 -0.06865 -0.06849 -1.32902 D26 0.77929 -0.00181 0.00000 -0.03934 -0.03899 0.74030 D27 -2.89095 -0.00351 0.00000 -0.12166 -0.12123 -3.01218 D28 1.14399 0.00021 0.00000 -0.05559 -0.05590 1.08809 D29 -3.09937 -0.00150 0.00000 -0.02628 -0.02640 -3.12577 D30 -0.48643 -0.00320 0.00000 -0.10860 -0.10864 -0.59507 D31 0.79289 0.00519 0.00000 -0.00302 -0.00300 0.78989 D32 -1.98621 0.00242 0.00000 -0.01561 -0.01561 -2.00181 D33 -0.72217 0.00205 0.00000 0.06595 0.06624 -0.65593 D34 2.78191 -0.00072 0.00000 0.05335 0.05363 2.83554 D35 3.10225 0.00262 0.00000 -0.01632 -0.01661 3.08563 D36 0.32315 -0.00015 0.00000 -0.02892 -0.02922 0.29393 D37 -0.69036 -0.00234 0.00000 -0.05590 -0.05589 -0.74625 D38 0.54903 -0.00130 0.00000 0.03867 0.03828 0.58731 D39 -3.08385 0.00010 0.00000 -0.03762 -0.03758 -3.12143 D40 2.09157 -0.00039 0.00000 -0.04644 -0.04631 2.04525 D41 -2.95222 0.00065 0.00000 0.04813 0.04785 -2.90437 D42 -0.30192 0.00205 0.00000 -0.02817 -0.02801 -0.32993 Item Value Threshold Converged? Maximum Force 0.017625 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.167230 0.001800 NO RMS Displacement 0.048487 0.001200 NO Predicted change in Energy=-2.761215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155026 -1.004302 0.577447 2 6 0 1.755032 -1.463420 -0.670052 3 6 0 0.789726 -0.775518 -1.385519 4 6 0 0.491286 -1.256903 1.713468 5 6 0 -0.489824 -0.636976 0.940959 6 6 0 -0.866418 -1.166611 -0.289322 7 1 0 2.866459 -1.597032 1.125616 8 1 0 1.953878 -2.488682 -0.927814 9 1 0 -0.709967 0.397789 1.136837 10 1 0 -0.854454 -2.233644 -0.408484 11 1 0 -1.610703 -0.674726 -0.890458 12 1 0 2.249429 0.053300 0.739557 13 1 0 0.468407 -1.134025 -2.347165 14 1 0 0.746803 0.293546 -1.288411 15 1 0 0.538135 -2.329579 1.744972 16 1 0 0.786925 -0.782139 2.633412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388178 0.000000 3 C 2.402004 1.384528 0.000000 4 C 2.030365 2.705711 3.150320 0.000000 5 C 2.694866 2.884051 2.658748 1.394151 0.000000 6 C 3.147501 2.665531 2.024208 2.421297 1.391376 7 H 1.076083 2.116021 3.360581 2.470365 3.495775 8 H 2.123595 1.075706 2.121244 3.260802 3.590656 9 H 3.238358 3.578431 3.160381 2.124504 1.075904 10 H 3.397103 2.733328 2.405007 2.695871 2.122098 11 H 4.055130 3.463927 2.453020 3.396721 2.147529 12 H 1.074111 2.128818 2.708066 2.399209 2.832058 13 H 3.378589 2.139302 1.075423 4.062556 3.460784 14 H 2.673748 2.117976 1.074323 3.388283 2.713892 15 H 2.394538 2.839615 3.504051 1.074161 2.137297 16 H 2.479527 3.509167 4.018938 1.076615 2.124984 6 7 8 9 10 6 C 0.000000 7 H 4.015181 0.000000 8 H 3.179563 2.417523 0.000000 9 H 2.122676 4.095151 4.437406 0.000000 10 H 1.073733 4.074791 2.867312 3.055051 0.000000 11 H 1.075767 4.996016 3.999759 2.464049 1.798454 12 H 3.500755 1.803708 3.054366 3.005750 4.022711 13 H 2.453068 4.245614 2.460951 3.984130 2.591835 14 H 2.394310 3.727567 3.054154 2.831055 3.118491 15 H 2.731961 2.518197 3.028766 3.060412 2.566296 16 H 3.379902 2.694803 4.117815 2.423356 3.748883 11 12 13 14 15 11 H 0.000000 12 H 4.252951 0.000000 13 H 2.579855 3.756279 0.000000 14 H 2.579487 2.535401 1.799006 0.000000 15 H 3.781736 3.101210 4.263777 4.015687 0.000000 16 H 4.263545 2.534476 5.003142 4.066867 1.801609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972167 1.219057 0.223139 2 6 0 -1.416332 0.003637 -0.279366 3 6 0 -0.984945 -1.181957 0.290889 4 6 0 1.008525 1.202701 -0.222925 5 6 0 1.413103 -0.033852 0.277985 6 6 0 0.953263 -1.216985 -0.291814 7 1 0 -1.286186 2.115650 -0.282300 8 1 0 -1.824702 -0.022232 -1.274207 9 1 0 1.803700 -0.071301 1.279784 10 1 0 0.772476 -1.234829 -1.350067 11 1 0 1.253485 -2.168814 0.109638 12 1 0 -0.853397 1.333814 1.284476 13 1 0 -1.317274 -2.126042 -0.102551 14 1 0 -0.791720 -1.200053 1.347538 15 1 0 0.886402 1.328053 -1.282734 16 1 0 1.348539 2.090145 0.282973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922271 4.0138962 2.4666304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5676187051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996977 -0.000351 0.003196 0.077630 Ang= -8.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618666120 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002141957 -0.001321239 0.002305830 2 6 0.000563396 -0.000855078 -0.000457950 3 6 -0.002924690 0.002065571 -0.002170102 4 6 -0.002083743 0.002148093 -0.003147124 5 6 -0.000228164 -0.002181791 -0.000698604 6 6 0.002451624 -0.000218853 0.003112391 7 1 0.000351087 0.001368276 0.001548581 8 1 -0.000783182 -0.000140011 0.000384338 9 1 0.000153300 0.000003849 -0.000075314 10 1 -0.000103153 -0.000436698 -0.000749929 11 1 -0.000035328 0.001645807 0.001820121 12 1 -0.001025916 -0.000020767 0.000381233 13 1 0.000992442 -0.001383348 -0.000070590 14 1 -0.000121564 0.000041357 -0.000797233 15 1 -0.000363700 0.000003379 -0.001017061 16 1 0.001015634 -0.000718548 -0.000368587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147124 RMS 0.001368843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004707290 RMS 0.001061992 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08768 -0.00019 0.01246 0.01566 0.01759 Eigenvalues --- 0.01970 0.02406 0.02659 0.02847 0.03121 Eigenvalues --- 0.03563 0.03956 0.04847 0.05464 0.07537 Eigenvalues --- 0.08422 0.08781 0.09985 0.10939 0.11790 Eigenvalues --- 0.12218 0.12584 0.14949 0.15139 0.15581 Eigenvalues --- 0.15931 0.20038 0.29452 0.34437 0.34440 Eigenvalues --- 0.34442 0.34447 0.34449 0.34456 0.34483 Eigenvalues --- 0.34529 0.34603 0.34688 0.38044 0.39222 Eigenvalues --- 0.42715 0.484661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 D35 1 0.31238 0.27880 0.26493 0.25009 0.23374 A16 A10 D3 D17 A25 1 0.22128 -0.21412 0.21215 0.20984 -0.18310 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02845 0.12695 0.00183 -0.08768 2 R2 -0.65755 0.06369 -0.00372 -0.00019 3 R3 0.00178 0.00151 -0.00022 0.01246 4 R4 0.00131 0.00511 0.00033 0.01566 5 R5 -0.03058 -0.09795 0.00037 0.01759 6 R6 0.00000 0.00149 0.00014 0.01970 7 R7 0.65782 -0.03743 0.00022 0.02406 8 R8 -0.00177 -0.00110 0.00031 0.02659 9 R9 -0.00130 0.00411 -0.00022 0.02847 10 R10 -0.02868 0.13558 0.00013 0.03121 11 R11 -0.00130 0.00518 -0.00044 0.03563 12 R12 -0.00177 0.00322 0.00031 0.03956 13 R13 0.03058 -0.08759 -0.00069 0.04847 14 R14 0.00000 0.00043 0.00125 0.05464 15 R15 0.00131 -0.00078 -0.00025 0.07537 16 R16 0.00178 -0.00100 -0.00012 0.08422 17 A1 0.07404 0.16686 0.00003 0.08781 18 A2 0.00030 -0.11649 -0.00040 0.09985 19 A3 -0.01642 -0.03725 0.00049 0.10939 20 A4 -0.01394 0.00607 0.00029 0.11790 21 A5 0.00826 0.06152 0.00020 0.12218 22 A6 -0.01711 -0.01230 -0.00042 0.12584 23 A7 0.00083 0.01386 0.00116 0.14949 24 A8 0.00939 -0.02618 0.00000 0.15139 25 A9 -0.01035 0.00080 0.00005 0.15581 26 A10 -0.07362 -0.21412 -0.00235 0.15931 27 A11 0.00345 0.09338 -0.00058 0.20038 28 A12 0.01157 -0.00980 0.00219 0.29452 29 A13 0.01573 -0.03353 0.00008 0.34437 30 A14 -0.00564 0.06173 0.00021 0.34440 31 A15 0.01673 0.00394 0.00006 0.34442 32 A16 -0.07362 0.22128 -0.00010 0.34447 33 A17 -0.00766 -0.00896 -0.00003 0.34449 34 A18 0.01366 0.08643 -0.00031 0.34456 35 A19 0.01617 -0.06961 0.00037 0.34483 36 A20 -0.00060 -0.06149 0.00000 0.34529 37 A21 0.01697 -0.05128 -0.00011 0.34603 38 A22 -0.00105 -0.00956 -0.00037 0.34688 39 A23 -0.00970 -0.00845 -0.00101 0.38044 40 A24 0.01089 0.00367 0.00192 0.39222 41 A25 0.07389 -0.18310 0.00668 0.42715 42 A26 0.00569 0.00234 -0.00409 0.48466 43 A27 -0.01562 -0.05481 0.000001000.00000 44 A28 -0.01213 0.01307 0.000001000.00000 45 A29 -0.00278 0.11208 0.000001000.00000 46 A30 -0.01679 0.01280 0.000001000.00000 47 D1 0.06202 0.13697 0.000001000.00000 48 D2 0.06444 0.17491 0.000001000.00000 49 D3 0.05506 0.21215 0.000001000.00000 50 D4 0.05748 0.25009 0.000001000.00000 51 D5 -0.00804 -0.07897 0.000001000.00000 52 D6 -0.00562 -0.04103 0.000001000.00000 53 D7 -0.00314 0.06892 0.000001000.00000 54 D8 0.03629 0.00278 0.000001000.00000 55 D9 0.08826 0.05662 0.000001000.00000 56 D10 -0.08916 0.08105 0.000001000.00000 57 D11 -0.04973 0.01491 0.000001000.00000 58 D12 0.00224 0.06875 0.000001000.00000 59 D13 -0.03850 -0.03824 0.000001000.00000 60 D14 0.00094 -0.10438 0.000001000.00000 61 D15 0.05290 -0.05054 0.000001000.00000 62 D16 0.06128 0.10090 0.000001000.00000 63 D17 0.05886 0.20984 0.000001000.00000 64 D18 -0.00783 0.04015 0.000001000.00000 65 D19 0.06264 0.05779 0.000001000.00000 66 D20 0.06021 0.16672 0.000001000.00000 67 D21 -0.00648 -0.00297 0.000001000.00000 68 D22 0.00331 0.13357 0.000001000.00000 69 D23 0.03875 0.02239 0.000001000.00000 70 D24 0.08937 0.04337 0.000001000.00000 71 D25 -0.08862 0.03869 0.000001000.00000 72 D26 -0.05318 -0.07249 0.000001000.00000 73 D27 -0.00255 -0.05151 0.000001000.00000 74 D28 -0.03656 0.12271 0.000001000.00000 75 D29 -0.00112 0.01153 0.000001000.00000 76 D30 0.04951 0.03251 0.000001000.00000 77 D31 -0.06153 0.07555 0.000001000.00000 78 D32 -0.06412 0.12061 0.000001000.00000 79 D33 0.00851 -0.10680 0.000001000.00000 80 D34 0.00592 -0.06174 0.000001000.00000 81 D35 -0.05480 0.23374 0.000001000.00000 82 D36 -0.05739 0.27880 0.000001000.00000 83 D37 -0.06090 0.17770 0.000001000.00000 84 D38 0.00794 0.04255 0.000001000.00000 85 D39 -0.05866 0.31238 0.000001000.00000 86 D40 -0.06232 0.13025 0.000001000.00000 87 D41 0.00651 -0.00490 0.000001000.00000 88 D42 -0.06009 0.26493 0.000001000.00000 RFO step: Lambda0=3.805529550D-05 Lambda=-3.95285844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.09738526 RMS(Int)= 0.00773879 Iteration 2 RMS(Cart)= 0.00859885 RMS(Int)= 0.00181344 Iteration 3 RMS(Cart)= 0.00006761 RMS(Int)= 0.00181238 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00181238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00422 0.00000 0.01773 0.01958 2.64286 R2 5.94791 -0.00039 0.00000 0.01544 0.01283 5.96075 R3 2.03350 0.00027 0.00000 0.00079 0.00079 2.03430 R4 2.02977 -0.00005 0.00000 -0.00062 -0.00062 2.02915 R5 2.61638 0.00358 0.00000 0.02773 0.03049 2.64687 R6 2.03279 -0.00010 0.00000 -0.00014 -0.00014 2.03265 R7 5.95324 -0.00089 0.00000 -0.03118 -0.03265 5.92059 R8 2.03226 0.00023 0.00000 0.00308 0.00308 2.03534 R9 2.03018 -0.00003 0.00000 -0.00067 -0.00067 2.02951 R10 2.63456 -0.00391 0.00000 -0.03699 -0.03427 2.60030 R11 2.02987 -0.00005 0.00000 -0.00052 -0.00052 2.02935 R12 2.03451 -0.00035 0.00000 -0.00401 -0.00401 2.03050 R13 2.62932 -0.00471 0.00000 -0.02525 -0.02334 2.60598 R14 2.03316 -0.00004 0.00000 -0.00086 -0.00086 2.03231 R15 2.02906 0.00052 0.00000 0.00363 0.00363 2.03269 R16 2.03291 -0.00024 0.00000 -0.00055 -0.00055 2.03235 A1 0.99901 -0.00014 0.00000 0.01261 0.01190 1.01091 A2 2.05569 0.00054 0.00000 0.05034 0.04790 2.10359 A3 2.07900 0.00002 0.00000 0.00715 0.00566 2.08466 A4 2.41363 0.00026 0.00000 0.05228 0.05028 2.46391 A5 1.74844 -0.00024 0.00000 -0.09626 -0.09594 1.65250 A6 1.99037 -0.00030 0.00000 -0.00820 -0.00931 1.98105 A7 2.09550 0.00175 0.00000 0.03058 0.03419 2.12969 A8 2.06837 -0.00097 0.00000 -0.01979 -0.02152 2.04685 A9 2.06986 -0.00072 0.00000 -0.01980 -0.02157 2.04829 A10 1.02604 -0.00163 0.00000 -0.03940 -0.04011 0.98593 A11 2.09991 0.00091 0.00000 -0.02689 -0.03254 2.06737 A12 2.06640 -0.00016 0.00000 0.01969 0.02050 2.08690 A13 2.49874 -0.00005 0.00000 -0.08378 -0.08503 2.41370 A14 1.63019 0.00094 0.00000 0.11536 0.11555 1.74574 A15 1.98299 -0.00047 0.00000 -0.00026 0.00234 1.98533 A16 0.99279 0.00106 0.00000 0.03648 0.03691 1.02970 A17 1.74905 -0.00093 0.00000 -0.11535 -0.11560 1.63345 A18 2.41457 0.00005 0.00000 0.07577 0.07315 2.48772 A19 2.08402 -0.00012 0.00000 -0.02588 -0.02530 2.05872 A20 2.06080 -0.00056 0.00000 0.04494 0.03937 2.10017 A21 1.98595 0.00060 0.00000 0.00099 0.00323 1.98919 A22 2.10733 -0.00061 0.00000 -0.02303 -0.01897 2.08837 A23 2.06096 0.00001 0.00000 0.01100 0.00928 2.07024 A24 2.06201 0.00039 0.00000 0.01107 0.00921 2.07122 A25 1.02049 -0.00039 0.00000 -0.02444 -0.02686 0.99363 A26 1.64197 -0.00001 0.00000 0.09610 0.09685 1.73882 A27 2.48891 0.00024 0.00000 -0.06759 -0.07012 2.41879 A28 2.06394 0.00052 0.00000 0.02589 0.02581 2.08974 A29 2.10286 -0.00043 0.00000 -0.05107 -0.05475 2.04811 A30 1.98240 0.00008 0.00000 0.01128 0.01293 1.99534 D1 0.78491 0.00053 0.00000 -0.03563 -0.03553 0.74938 D2 -2.01955 0.00048 0.00000 -0.00194 -0.00260 -2.02215 D3 3.08238 0.00061 0.00000 0.00883 0.01004 3.09242 D4 0.27792 0.00057 0.00000 0.04253 0.04297 0.32089 D5 -0.66771 0.00097 0.00000 0.09131 0.09194 -0.57577 D6 2.81101 0.00092 0.00000 0.12501 0.12487 2.93588 D7 -3.08200 0.00048 0.00000 -0.08316 -0.08360 3.11759 D8 1.09165 -0.00027 0.00000 -0.05674 -0.05677 1.03488 D9 -1.33283 -0.00082 0.00000 -0.17312 -0.17134 -1.50416 D10 1.51911 -0.00010 0.00000 -0.14929 -0.15059 1.36851 D11 -0.59044 -0.00084 0.00000 -0.12287 -0.12376 -0.71419 D12 -3.01491 -0.00139 0.00000 -0.23925 -0.23833 3.02995 D13 -1.01922 0.00068 0.00000 -0.01536 -0.01612 -1.03534 D14 -3.12876 -0.00006 0.00000 0.01105 0.01072 -3.11804 D15 0.72995 -0.00061 0.00000 -0.10533 -0.10385 0.62610 D16 -0.74007 -0.00007 0.00000 -0.03894 -0.03879 -0.77886 D17 -3.12889 0.00056 0.00000 0.06173 0.05892 -3.06997 D18 0.57942 0.00017 0.00000 0.07591 0.07641 0.65583 D19 2.06411 -0.00008 0.00000 -0.07266 -0.07172 1.99239 D20 -0.32471 0.00056 0.00000 0.02801 0.02598 -0.29873 D21 -2.89958 0.00017 0.00000 0.04219 0.04347 -2.85611 D22 -3.07627 -0.00054 0.00000 -0.12725 -0.12721 3.07971 D23 -1.00695 -0.00024 0.00000 -0.08951 -0.09020 -1.09715 D24 1.52376 -0.00074 0.00000 -0.19739 -0.20034 1.32342 D25 -1.32902 -0.00100 0.00000 -0.19080 -0.18760 -1.51662 D26 0.74030 -0.00070 0.00000 -0.15305 -0.15059 0.58971 D27 -3.01218 -0.00120 0.00000 -0.26093 -0.26073 3.01028 D28 1.08809 -0.00021 0.00000 -0.08515 -0.08441 1.00368 D29 -3.12577 0.00009 0.00000 -0.04741 -0.04741 3.11001 D30 -0.59507 -0.00041 0.00000 -0.15529 -0.15755 -0.75261 D31 0.78989 -0.00056 0.00000 -0.04302 -0.04278 0.74712 D32 -2.00181 0.00004 0.00000 -0.04236 -0.04321 -2.04502 D33 -0.65593 -0.00007 0.00000 0.07122 0.07074 -0.58520 D34 2.83554 0.00053 0.00000 0.07189 0.07030 2.90584 D35 3.08563 -0.00013 0.00000 0.03501 0.03794 3.12357 D36 0.29393 0.00046 0.00000 0.03567 0.03751 0.33143 D37 -0.74625 0.00123 0.00000 -0.02293 -0.02324 -0.76949 D38 0.58731 0.00054 0.00000 0.07158 0.07143 0.65874 D39 -3.12143 0.00091 0.00000 0.04887 0.04590 -3.07554 D40 2.04525 0.00056 0.00000 -0.02361 -0.02280 2.02245 D41 -2.90437 -0.00013 0.00000 0.07090 0.07187 -2.83250 D42 -0.32993 0.00024 0.00000 0.04818 0.04634 -0.28359 Item Value Threshold Converged? Maximum Force 0.004707 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.337093 0.001800 NO RMS Displacement 0.100313 0.001200 NO Predicted change in Energy=-2.841553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156279 -0.941715 0.605656 2 6 0 1.770347 -1.450595 -0.638538 3 6 0 0.783450 -0.835129 -1.418982 4 6 0 0.503138 -1.310234 1.665117 5 6 0 -0.467523 -0.635534 0.960828 6 6 0 -0.869188 -1.107726 -0.271006 7 1 0 2.885103 -1.458954 1.205770 8 1 0 1.979106 -2.487662 -0.833216 9 1 0 -0.661709 0.393073 1.207516 10 1 0 -0.950973 -2.167609 -0.435293 11 1 0 -1.584262 -0.518354 -0.816862 12 1 0 2.141979 0.119415 0.769370 13 1 0 0.483253 -1.312407 -2.336662 14 1 0 0.723596 0.236744 -1.449192 15 1 0 0.541069 -2.379415 1.572164 16 1 0 0.836072 -0.942822 2.618372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398542 0.000000 3 C 2.448505 1.400663 0.000000 4 C 1.997784 2.632935 3.133044 0.000000 5 C 2.665376 2.868860 2.695973 1.376017 0.000000 6 C 3.154290 2.686966 2.030609 2.381777 1.379027 7 H 1.076503 2.155046 3.419857 2.430407 3.460942 8 H 2.119362 1.075634 2.122164 3.131531 3.554570 9 H 3.175682 3.566781 3.239669 2.113651 1.075451 10 H 3.498772 2.821525 2.398202 2.694671 2.128412 11 H 4.024231 3.486298 2.463525 3.338343 2.102623 12 H 1.073780 2.141319 2.746932 2.352033 2.723252 13 H 3.404946 2.135259 1.077056 4.001829 3.497939 14 H 2.768347 2.144752 1.073968 3.484345 2.826275 15 H 2.368548 2.694630 3.374984 1.073884 2.105258 16 H 2.407068 3.426101 4.039133 1.074492 2.131018 6 7 8 9 10 6 C 0.000000 7 H 4.049560 0.000000 8 H 3.214512 2.456937 0.000000 9 H 2.116948 4.001236 4.408756 0.000000 10 H 1.075654 4.232111 2.974246 3.056074 0.000000 11 H 1.075476 4.995097 4.071367 2.404144 1.807400 12 H 3.413998 1.798313 3.064582 2.850882 4.030886 13 H 2.477484 4.282428 2.424696 4.096437 2.530529 14 H 2.394302 3.820514 3.062372 3.000268 3.100498 15 H 2.646374 2.544796 2.804554 3.044065 2.510166 16 H 3.359109 2.541725 3.950509 2.453259 3.744130 11 12 13 14 15 11 H 0.000000 12 H 4.099726 0.000000 13 H 2.686062 3.801173 0.000000 14 H 2.509227 2.635829 1.801454 0.000000 15 H 3.699733 3.074336 4.052255 4.000774 0.000000 16 H 4.223627 2.500510 4.981309 4.236639 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096278 1.106328 0.278993 2 6 0 -1.399941 -0.145122 -0.266515 3 6 0 -0.841644 -1.328472 0.233329 4 6 0 0.812910 1.281543 -0.282650 5 6 0 1.399174 0.169873 0.277625 6 6 0 1.118934 -1.079977 -0.233313 7 1 0 -1.503861 2.004396 -0.152525 8 1 0 -1.782419 -0.165049 -1.271653 9 1 0 1.792621 0.242912 1.275853 10 1 0 1.002666 -1.208553 -1.294908 11 1 0 1.547643 -1.927492 0.271241 12 1 0 -0.896084 1.189161 1.330689 13 1 0 -1.062609 -2.253559 -0.272078 14 1 0 -0.692197 -1.438473 1.291144 15 1 0 0.624671 1.272582 -1.339869 16 1 0 1.010642 2.259029 0.117294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851676 4.0636981 2.4793866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0694638019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997998 0.001323 -0.000751 -0.063231 Ang= 7.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617733823 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009660964 0.000829510 -0.006109531 2 6 -0.001132185 0.004938267 -0.002007411 3 6 0.008949579 -0.003555464 0.009020257 4 6 0.010058516 -0.008333498 0.009457319 5 6 -0.003417286 0.006950232 0.000997055 6 6 -0.007031922 0.000573405 -0.008092309 7 1 0.000274951 -0.001381455 -0.003338790 8 1 0.000795069 -0.000276369 -0.000539049 9 1 -0.000049028 0.000307095 -0.000393902 10 1 0.000855664 0.001394762 0.000262774 11 1 -0.001083627 -0.002141624 -0.002743463 12 1 0.002761742 0.000839414 -0.002892335 13 1 0.000121962 0.000179015 0.001041996 14 1 0.000666940 0.000099736 0.001084737 15 1 -0.000200758 -0.000757025 0.002526777 16 1 -0.001908653 0.000334000 0.001725875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058516 RMS 0.004170978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016012781 RMS 0.003374247 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08699 0.00444 0.01263 0.01558 0.01770 Eigenvalues --- 0.01819 0.02383 0.02661 0.02892 0.03204 Eigenvalues --- 0.03506 0.04056 0.04861 0.05713 0.07431 Eigenvalues --- 0.08000 0.09442 0.10036 0.11093 0.11864 Eigenvalues --- 0.12230 0.12540 0.14956 0.15075 0.15549 Eigenvalues --- 0.16119 0.20075 0.29458 0.34437 0.34441 Eigenvalues --- 0.34443 0.34447 0.34449 0.34459 0.34486 Eigenvalues --- 0.34530 0.34603 0.34692 0.38051 0.39363 Eigenvalues --- 0.43521 0.495061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 D35 1 0.30578 0.29032 0.25817 0.25041 0.24532 A16 A10 D3 D17 D37 1 0.22230 -0.21171 0.21162 0.20028 0.18490 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02988 0.13015 -0.00051 -0.08699 2 R2 -0.65964 0.04637 0.00072 0.00444 3 R3 0.00174 0.00175 -0.00063 0.01263 4 R4 0.00126 0.00517 -0.00026 0.01558 5 R5 -0.02908 -0.09554 -0.00038 0.01770 6 R6 -0.00004 0.00139 -0.00173 0.01819 7 R7 0.65683 -0.04623 0.00012 0.02383 8 R8 -0.00182 -0.00096 -0.00143 0.02661 9 R9 -0.00135 0.00425 0.00089 0.02892 10 R10 -0.03044 0.13760 -0.00230 0.03204 11 R11 -0.00135 0.00542 -0.00007 0.03506 12 R12 -0.00182 0.00332 -0.00084 0.04056 13 R13 0.02934 -0.08616 0.00116 0.04861 14 R14 -0.00004 0.00042 0.00389 0.05713 15 R15 0.00126 -0.00057 -0.00001 0.07431 16 R16 0.00173 -0.00094 -0.00006 0.08000 17 A1 0.07285 0.16615 0.00098 0.09442 18 A2 0.00006 -0.11517 0.00265 0.10036 19 A3 -0.01187 -0.02220 -0.00126 0.11093 20 A4 -0.01440 0.01052 -0.00122 0.11864 21 A5 0.00367 0.05600 0.00090 0.12230 22 A6 -0.01693 -0.00291 0.00126 0.12540 23 A7 -0.00041 0.01880 -0.00211 0.14956 24 A8 0.01132 -0.02796 -0.00048 0.15075 25 A9 -0.01099 -0.00318 -0.00110 0.15549 26 A10 -0.07335 -0.21171 0.00682 0.16119 27 A11 -0.00125 0.08523 0.00049 0.20075 28 A12 0.01581 -0.00230 -0.00844 0.29458 29 A13 0.01306 -0.02940 -0.00016 0.34437 30 A14 -0.00657 0.05553 0.00050 0.34441 31 A15 0.01688 0.00415 -0.00044 0.34443 32 A16 -0.07448 0.22230 0.00011 0.34447 33 A17 -0.00632 -0.01007 -0.00010 0.34449 34 A18 0.01638 0.08686 0.00103 0.34459 35 A19 0.01132 -0.05950 -0.00080 0.34486 36 A20 0.00350 -0.07313 0.00023 0.34530 37 A21 0.01700 -0.04553 0.00036 0.34603 38 A22 0.00036 -0.00402 0.00129 0.34692 39 A23 -0.01065 -0.01165 0.00044 0.38051 40 A24 0.01001 0.00133 -0.00950 0.39363 41 A25 0.07369 -0.18302 -0.02063 0.43521 42 A26 0.00770 -0.00415 0.01774 0.49506 43 A27 -0.01354 -0.04718 0.000001000.00000 44 A28 -0.01528 0.02169 0.000001000.00000 45 A29 -0.00032 0.10849 0.000001000.00000 46 A30 -0.01677 0.01540 0.000001000.00000 47 D1 0.05854 0.12904 0.000001000.00000 48 D2 0.06099 0.16783 0.000001000.00000 49 D3 0.05674 0.21162 0.000001000.00000 50 D4 0.05919 0.25041 0.000001000.00000 51 D5 -0.00976 -0.08922 0.000001000.00000 52 D6 -0.00731 -0.05044 0.000001000.00000 53 D7 0.00195 0.07187 0.000001000.00000 54 D8 0.03800 0.01166 0.000001000.00000 55 D9 0.08842 0.07489 0.000001000.00000 56 D10 -0.08785 0.07495 0.000001000.00000 57 D11 -0.05179 0.01475 0.000001000.00000 58 D12 -0.00137 0.07797 0.000001000.00000 59 D13 -0.03658 -0.04286 0.000001000.00000 60 D14 -0.00052 -0.10306 0.000001000.00000 61 D15 0.04990 -0.03983 0.000001000.00000 62 D16 0.06125 0.10062 0.000001000.00000 63 D17 0.05523 0.20028 0.000001000.00000 64 D18 -0.00821 0.03800 0.000001000.00000 65 D19 0.06328 0.05684 0.000001000.00000 66 D20 0.05725 0.15650 0.000001000.00000 67 D21 -0.00619 -0.00579 0.000001000.00000 68 D22 -0.00220 0.13603 0.000001000.00000 69 D23 0.03670 0.00821 0.000001000.00000 70 D24 0.08839 0.02098 0.000001000.00000 71 D25 -0.08840 0.06494 0.000001000.00000 72 D26 -0.04950 -0.06289 0.000001000.00000 73 D27 0.00219 -0.05012 0.000001000.00000 74 D28 -0.03772 0.14064 0.000001000.00000 75 D29 0.00118 0.01281 0.000001000.00000 76 D30 0.05287 0.02558 0.000001000.00000 77 D31 -0.06182 0.07466 0.000001000.00000 78 D32 -0.06293 0.11965 0.000001000.00000 79 D33 0.00678 -0.11005 0.000001000.00000 80 D34 0.00567 -0.06505 0.000001000.00000 81 D35 -0.05958 0.24532 0.000001000.00000 82 D36 -0.06070 0.29032 0.000001000.00000 83 D37 -0.06220 0.18490 0.000001000.00000 84 D38 0.00905 0.04046 0.000001000.00000 85 D39 -0.05410 0.30578 0.000001000.00000 86 D40 -0.06520 0.13729 0.000001000.00000 87 D41 0.00605 -0.00715 0.000001000.00000 88 D42 -0.05710 0.25817 0.000001000.00000 RFO step: Lambda0=3.037273447D-06 Lambda=-3.30370960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02742951 RMS(Int)= 0.00029737 Iteration 2 RMS(Cart)= 0.00027364 RMS(Int)= 0.00014453 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64286 -0.01281 0.00000 -0.02577 -0.02580 2.61706 R2 5.96075 0.00161 0.00000 0.01619 0.01608 5.97683 R3 2.03430 -0.00101 0.00000 -0.00246 -0.00246 2.03184 R4 2.02915 0.00035 0.00000 0.00107 0.00107 2.03022 R5 2.64687 -0.01601 0.00000 -0.03274 -0.03270 2.61417 R6 2.03265 0.00052 0.00000 0.00135 0.00135 2.03401 R7 5.92059 0.00323 0.00000 0.04133 0.04142 5.96202 R8 2.03534 -0.00100 0.00000 -0.00298 -0.00298 2.03236 R9 2.02951 0.00003 0.00000 0.00008 0.00008 2.02959 R10 2.60030 0.01550 0.00000 0.03436 0.03441 2.63470 R11 2.02935 0.00053 0.00000 0.00168 0.00168 2.03103 R12 2.03050 0.00105 0.00000 0.00231 0.00231 2.03280 R13 2.60598 0.01150 0.00000 0.02118 0.02116 2.62714 R14 2.03231 0.00021 0.00000 0.00101 0.00101 2.03331 R15 2.03269 -0.00148 0.00000 -0.00366 -0.00366 2.02904 R16 2.03235 0.00094 0.00000 0.00153 0.00153 2.03389 A1 1.01091 0.00285 0.00000 0.00549 0.00538 1.01629 A2 2.10359 -0.00280 0.00000 -0.02306 -0.02305 2.08054 A3 2.08466 0.00013 0.00000 -0.00694 -0.00733 2.07732 A4 2.46391 0.00021 0.00000 0.00326 0.00319 2.46710 A5 1.65250 -0.00035 0.00000 0.01687 0.01676 1.66925 A6 1.98105 0.00102 0.00000 0.00787 0.00712 1.98818 A7 2.12969 -0.00552 0.00000 -0.02290 -0.02290 2.10680 A8 2.04685 0.00292 0.00000 0.01457 0.01456 2.06142 A9 2.04829 0.00222 0.00000 0.01230 0.01226 2.06055 A10 0.98593 0.00396 0.00000 0.01442 0.01440 1.00034 A11 2.06737 -0.00270 0.00000 -0.00524 -0.00533 2.06203 A12 2.08690 0.00017 0.00000 -0.00506 -0.00495 2.08195 A13 2.41370 -0.00067 0.00000 0.00750 0.00756 2.42126 A14 1.74574 -0.00147 0.00000 -0.01900 -0.01902 1.72672 A15 1.98533 0.00154 0.00000 0.00852 0.00852 1.99385 A16 1.02970 -0.00117 0.00000 -0.01473 -0.01453 1.01517 A17 1.63345 0.00216 0.00000 0.02139 0.02140 1.65485 A18 2.48772 0.00013 0.00000 -0.00799 -0.00828 2.47944 A19 2.05872 0.00027 0.00000 0.01462 0.01468 2.07340 A20 2.10017 0.00075 0.00000 -0.00867 -0.00897 2.09120 A21 1.98919 -0.00160 0.00000 -0.00403 -0.00392 1.98527 A22 2.08837 0.00159 0.00000 0.01956 0.01954 2.10791 A23 2.07024 0.00016 0.00000 -0.00421 -0.00425 2.06599 A24 2.07122 -0.00117 0.00000 -0.01048 -0.01052 2.06070 A25 0.99363 0.00091 0.00000 0.00290 0.00282 0.99645 A26 1.73882 0.00002 0.00000 -0.02235 -0.02246 1.71636 A27 2.41879 -0.00026 0.00000 0.00674 0.00638 2.42517 A28 2.08974 -0.00152 0.00000 -0.00430 -0.00446 2.08528 A29 2.04811 0.00147 0.00000 0.02599 0.02590 2.07400 A30 1.99534 -0.00041 0.00000 -0.00528 -0.00558 1.98976 D1 0.74938 -0.00141 0.00000 0.00613 0.00593 0.75531 D2 -2.02215 -0.00079 0.00000 -0.00893 -0.00906 -2.03121 D3 3.09242 0.00029 0.00000 0.01814 0.01789 3.11031 D4 0.32089 0.00091 0.00000 0.00308 0.00290 0.32379 D5 -0.57577 -0.00293 0.00000 -0.02688 -0.02673 -0.60250 D6 2.93588 -0.00231 0.00000 -0.04194 -0.04172 2.89416 D7 3.11759 -0.00257 0.00000 -0.01443 -0.01455 3.10304 D8 1.03488 -0.00057 0.00000 -0.02332 -0.02339 1.01149 D9 -1.50416 0.00092 0.00000 0.02681 0.02672 -1.47744 D10 1.36851 -0.00114 0.00000 0.01860 0.01871 1.38722 D11 -0.71419 0.00085 0.00000 0.00971 0.00987 -0.70432 D12 3.02995 0.00234 0.00000 0.05984 0.05998 3.08992 D13 -1.03534 -0.00301 0.00000 -0.03611 -0.03621 -1.07155 D14 -3.11804 -0.00102 0.00000 -0.04500 -0.04505 3.12009 D15 0.62610 0.00047 0.00000 0.00513 0.00506 0.63116 D16 -0.77886 0.00013 0.00000 -0.00697 -0.00689 -0.78575 D17 -3.06997 -0.00071 0.00000 -0.02016 -0.02011 -3.09008 D18 0.65583 0.00061 0.00000 -0.01966 -0.01965 0.63618 D19 1.99239 -0.00036 0.00000 0.00855 0.00855 2.00094 D20 -0.29873 -0.00120 0.00000 -0.00464 -0.00466 -0.30339 D21 -2.85611 0.00013 0.00000 -0.00414 -0.00420 -2.86031 D22 3.07971 0.00092 0.00000 0.01910 0.01922 3.09892 D23 -1.09715 0.00014 0.00000 0.02669 0.02668 -1.07047 D24 1.32342 0.00112 0.00000 0.04868 0.04856 1.37198 D25 -1.51662 0.00113 0.00000 0.02190 0.02204 -1.49458 D26 0.58971 0.00035 0.00000 0.02949 0.02950 0.61921 D27 3.01028 0.00133 0.00000 0.05148 0.05138 3.06166 D28 1.00368 0.00039 0.00000 0.01508 0.01524 1.01891 D29 3.11001 -0.00039 0.00000 0.02266 0.02270 3.13270 D30 -0.75261 0.00059 0.00000 0.04465 0.04458 -0.70804 D31 0.74712 0.00192 0.00000 0.01391 0.01398 0.76110 D32 -2.04502 0.00032 0.00000 0.00068 0.00062 -2.04440 D33 -0.58520 -0.00001 0.00000 0.00603 0.00606 -0.57914 D34 2.90584 -0.00160 0.00000 -0.00721 -0.00730 2.89855 D35 3.12357 0.00162 0.00000 0.00345 0.00371 3.12729 D36 0.33143 0.00003 0.00000 -0.00979 -0.00965 0.32179 D37 -0.76949 -0.00323 0.00000 -0.01879 -0.01877 -0.78826 D38 0.65874 -0.00147 0.00000 -0.04426 -0.04432 0.61442 D39 -3.07554 -0.00242 0.00000 -0.01652 -0.01663 -3.09216 D40 2.02245 -0.00137 0.00000 -0.00430 -0.00423 2.01823 D41 -2.83250 0.00038 0.00000 -0.02977 -0.02978 -2.86228 D42 -0.28359 -0.00056 0.00000 -0.00203 -0.00208 -0.28567 Item Value Threshold Converged? Maximum Force 0.016013 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.105905 0.001800 NO RMS Displacement 0.027427 0.001200 NO Predicted change in Energy=-1.713229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154047 -0.942238 0.580718 2 6 0 1.770388 -1.457154 -0.646304 3 6 0 0.796962 -0.829484 -1.402717 4 6 0 0.493675 -1.316042 1.699714 5 6 0 -0.476300 -0.637061 0.963509 6 6 0 -0.885144 -1.107788 -0.279064 7 1 0 2.892109 -1.465505 1.161679 8 1 0 1.979583 -2.493282 -0.849301 9 1 0 -0.673237 0.392909 1.204580 10 1 0 -0.940959 -2.166201 -0.450884 11 1 0 -1.602097 -0.534570 -0.841018 12 1 0 2.167139 0.123252 0.717766 13 1 0 0.496287 -1.290907 -2.326481 14 1 0 0.746938 0.243343 -1.408967 15 1 0 0.542221 -2.387335 1.628207 16 1 0 0.808126 -0.930862 2.653609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384889 0.000000 3 C 2.405911 1.383361 0.000000 4 C 2.036840 2.674642 3.154964 0.000000 5 C 2.675516 2.882995 2.693927 1.394225 0.000000 6 C 3.162802 2.703475 2.041943 2.420759 1.390225 7 H 1.075201 2.127705 3.371985 2.462581 3.474445 8 H 2.116868 1.076351 2.114967 3.176680 3.572562 9 H 3.188315 3.580477 3.233222 2.127758 1.075983 10 H 3.484444 2.809331 2.390223 2.721400 2.134170 11 H 4.036849 3.501819 2.481524 3.385008 2.129376 12 H 1.074348 2.125037 2.698432 2.415838 2.761564 13 H 3.364751 2.115175 1.075480 4.026274 3.492487 14 H 2.710057 2.126217 1.074011 3.487079 2.810705 15 H 2.404895 2.747186 3.417351 1.074774 2.131353 16 H 2.471539 3.477407 4.057607 1.075713 2.143013 6 7 8 9 10 6 C 0.000000 7 H 4.058490 0.000000 8 H 3.232867 2.435789 0.000000 9 H 2.120896 4.020850 4.425605 0.000000 10 H 1.073720 4.217078 2.965684 3.059622 0.000000 11 H 1.076287 5.007526 4.082285 2.430530 1.803199 12 H 3.438832 1.801885 3.055671 2.894380 4.033313 13 H 2.476651 4.235292 2.414111 4.083064 2.519856 14 H 2.401235 3.759007 3.053155 2.978237 3.093998 15 H 2.704125 2.566981 2.866231 3.063749 2.563463 16 H 3.391023 2.618145 4.010467 2.458961 3.771371 11 12 13 14 15 11 H 0.000000 12 H 4.131547 0.000000 13 H 2.679899 3.749537 0.000000 14 H 2.538834 2.560153 1.805154 0.000000 15 H 3.758711 3.126069 4.104122 4.023282 0.000000 16 H 4.263642 2.589510 5.002816 4.229305 1.800963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020157 1.167117 0.279873 2 6 0 -1.413592 -0.038065 -0.277497 3 6 0 -0.950423 -1.237332 0.233307 4 6 0 0.936915 1.238188 -0.280068 5 6 0 1.413049 0.054512 0.282135 6 6 0 1.036445 -1.180090 -0.234248 7 1 0 -1.371830 2.085669 -0.154461 8 1 0 -1.797235 -0.030510 -1.283127 9 1 0 1.806491 0.085946 1.283112 10 1 0 0.888881 -1.287482 -1.292344 11 1 0 1.385557 -2.074475 0.252158 12 1 0 -0.855073 1.221848 1.340050 13 1 0 -1.243781 -2.146348 -0.260948 14 1 0 -0.809549 -1.337474 1.293320 15 1 0 0.755302 1.272076 -1.338844 16 1 0 1.227806 2.184773 0.140072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860375 3.9959312 2.4580167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3496609239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999205 -0.001521 0.001943 0.039797 Ang= -4.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618960354 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066378 0.000107959 0.005044842 2 6 0.000241537 -0.003096900 -0.000228983 3 6 -0.001565559 0.001616741 -0.003655250 4 6 -0.000498940 0.002553844 -0.005173817 5 6 0.000551429 -0.003794567 0.001142571 6 6 0.002714808 0.000732977 0.001953150 7 1 0.000609239 -0.000141732 0.000137155 8 1 0.000328494 0.000289726 0.000044602 9 1 0.000484463 -0.000244167 0.000337960 10 1 -0.000306104 -0.000218345 0.001027525 11 1 0.000464497 -0.000366034 -0.000160795 12 1 -0.000235718 -0.000212940 0.000245363 13 1 -0.001388231 0.001213246 -0.000715470 14 1 -0.000143231 -0.000067473 0.000131940 15 1 -0.000561063 0.000486810 0.000274871 16 1 -0.000629244 0.001140855 -0.000405663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173817 RMS 0.001607618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006151890 RMS 0.001263024 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08648 0.00033 0.01318 0.01538 0.01687 Eigenvalues --- 0.01777 0.02500 0.02678 0.02956 0.03298 Eigenvalues --- 0.03463 0.04001 0.04810 0.05731 0.07488 Eigenvalues --- 0.08156 0.09261 0.09983 0.11066 0.11861 Eigenvalues --- 0.12234 0.12519 0.15019 0.15154 0.15586 Eigenvalues --- 0.16276 0.20305 0.29799 0.34437 0.34442 Eigenvalues --- 0.34446 0.34448 0.34450 0.34466 0.34485 Eigenvalues --- 0.34536 0.34603 0.34707 0.38020 0.39957 Eigenvalues --- 0.46267 0.529781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D36 D35 D4 1 0.30954 0.28213 0.28125 0.25550 0.23872 A16 D3 A10 D17 A25 1 0.21523 0.21339 -0.21304 0.19549 -0.18642 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03032 0.12274 0.00151 -0.08648 2 R2 -0.65815 0.07844 0.00181 0.00033 3 R3 0.00176 0.00073 0.00046 0.01318 4 R4 0.00129 0.00519 0.00011 0.01538 5 R5 -0.02910 -0.10263 -0.00106 0.01687 6 R6 -0.00001 0.00184 0.00037 0.01777 7 R7 0.65727 -0.02050 0.00028 0.02500 8 R8 -0.00179 -0.00192 0.00039 0.02678 9 R9 -0.00132 0.00400 -0.00073 0.02956 10 R10 -0.03063 0.14214 0.00064 0.03298 11 R11 -0.00132 0.00589 -0.00001 0.03463 12 R12 -0.00179 0.00314 0.00020 0.04001 13 R13 0.02921 -0.08434 0.00049 0.04810 14 R14 -0.00001 0.00072 0.00060 0.05731 15 R15 0.00129 -0.00157 -0.00059 0.07488 16 R16 0.00176 -0.00106 0.00046 0.08156 17 A1 0.07418 0.16876 -0.00037 0.09261 18 A2 -0.00212 -0.12263 0.00007 0.09983 19 A3 -0.01303 -0.02854 0.00020 0.11066 20 A4 -0.01482 0.00811 -0.00015 0.11861 21 A5 0.00588 0.05828 -0.00075 0.12234 22 A6 -0.01669 -0.00478 -0.00028 0.12519 23 A7 -0.00067 0.01616 -0.00022 0.15019 24 A8 0.01079 -0.02483 -0.00050 0.15154 25 A9 -0.01009 0.00065 -0.00027 0.15586 26 A10 -0.07451 -0.21304 -0.00096 0.16276 27 A11 0.00003 0.08317 -0.00214 0.20305 28 A12 0.01518 -0.00314 0.00167 0.29799 29 A13 0.01413 -0.03612 0.00007 0.34437 30 A14 -0.00711 0.05788 -0.00004 0.34442 31 A15 0.01688 0.00904 0.00010 0.34446 32 A16 -0.07366 0.21523 0.00016 0.34448 33 A17 -0.00586 -0.02106 0.00016 0.34450 34 A18 0.01520 0.09546 -0.00030 0.34466 35 A19 0.01199 -0.05197 -0.00003 0.34485 36 A20 0.00268 -0.06967 -0.00034 0.34536 37 A21 0.01668 -0.04588 0.00003 0.34603 38 A22 0.00066 0.00599 -0.00040 0.34707 39 A23 -0.01007 -0.01138 -0.00002 0.38020 40 A24 0.00927 -0.00215 0.00253 0.39957 41 A25 0.07378 -0.18642 0.00484 0.46267 42 A26 0.00653 -0.00803 -0.00955 0.52978 43 A27 -0.01436 -0.06058 0.000001000.00000 44 A28 -0.01427 0.02498 0.000001000.00000 45 A29 0.00043 0.11765 0.000001000.00000 46 A30 -0.01688 0.01306 0.000001000.00000 47 D1 0.06142 0.13587 0.000001000.00000 48 D2 0.06332 0.16120 0.000001000.00000 49 D3 0.05722 0.21339 0.000001000.00000 50 D4 0.05912 0.23872 0.000001000.00000 51 D5 -0.00850 -0.08386 0.000001000.00000 52 D6 -0.00660 -0.05852 0.000001000.00000 53 D7 0.00167 0.05540 0.000001000.00000 54 D8 0.03815 -0.01779 0.000001000.00000 55 D9 0.08869 0.07434 0.000001000.00000 56 D10 -0.08842 0.06471 0.000001000.00000 57 D11 -0.05194 -0.00847 0.000001000.00000 58 D12 -0.00140 0.08365 0.000001000.00000 59 D13 -0.03677 -0.06048 0.000001000.00000 60 D14 -0.00030 -0.13366 0.000001000.00000 61 D15 0.05024 -0.04154 0.000001000.00000 62 D16 0.06204 0.09029 0.000001000.00000 63 D17 0.05572 0.19549 0.000001000.00000 64 D18 -0.00820 0.03003 0.000001000.00000 65 D19 0.06426 0.05993 0.000001000.00000 66 D20 0.05794 0.16513 0.000001000.00000 67 D21 -0.00597 -0.00034 0.000001000.00000 68 D22 -0.00195 0.12624 0.000001000.00000 69 D23 0.03685 0.01813 0.000001000.00000 70 D24 0.08848 0.02566 0.000001000.00000 71 D25 -0.08889 0.04955 0.000001000.00000 72 D26 -0.05009 -0.05855 0.000001000.00000 73 D27 0.00154 -0.05103 0.000001000.00000 74 D28 -0.03807 0.12950 0.000001000.00000 75 D29 0.00073 0.02139 0.000001000.00000 76 D30 0.05236 0.02892 0.000001000.00000 77 D31 -0.06193 0.08081 0.000001000.00000 78 D32 -0.06320 0.10656 0.000001000.00000 79 D33 0.00765 -0.08299 0.000001000.00000 80 D34 0.00637 -0.05724 0.000001000.00000 81 D35 -0.05828 0.25550 0.000001000.00000 82 D36 -0.05955 0.28125 0.000001000.00000 83 D37 -0.06144 0.16316 0.000001000.00000 84 D38 0.00866 0.00599 0.000001000.00000 85 D39 -0.05568 0.30954 0.000001000.00000 86 D40 -0.06379 0.13574 0.000001000.00000 87 D41 0.00632 -0.02143 0.000001000.00000 88 D42 -0.05803 0.28213 0.000001000.00000 RFO step: Lambda0=2.650877745D-05 Lambda=-1.89890608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.09822225 RMS(Int)= 0.00907832 Iteration 2 RMS(Cart)= 0.00876838 RMS(Int)= 0.00197792 Iteration 3 RMS(Cart)= 0.00010509 RMS(Int)= 0.00197521 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00197521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61706 0.00536 0.00000 0.01832 0.02077 2.63783 R2 5.97683 -0.00170 0.00000 -0.03979 -0.04310 5.93373 R3 2.03184 0.00056 0.00000 0.00415 0.00415 2.03599 R4 2.03022 -0.00018 0.00000 -0.00148 -0.00148 2.02874 R5 2.61417 0.00615 0.00000 0.03493 0.03749 2.65167 R6 2.03401 -0.00022 0.00000 -0.00315 -0.00315 2.03085 R7 5.96202 -0.00117 0.00000 0.03307 0.03193 5.99395 R8 2.03236 0.00048 0.00000 0.00169 0.00169 2.03405 R9 2.02959 -0.00006 0.00000 0.00013 0.00013 2.02972 R10 2.63470 -0.00562 0.00000 -0.03675 -0.03403 2.60067 R11 2.03103 -0.00053 0.00000 -0.00409 -0.00409 2.02694 R12 2.03280 -0.00014 0.00000 -0.00003 -0.00003 2.03277 R13 2.62714 -0.00283 0.00000 -0.00576 -0.00342 2.62372 R14 2.03331 -0.00025 0.00000 -0.00047 -0.00047 2.03285 R15 2.02904 0.00007 0.00000 0.00126 0.00126 2.03029 R16 2.03389 -0.00042 0.00000 -0.00349 -0.00349 2.03039 A1 1.01629 -0.00024 0.00000 -0.03963 -0.04050 0.97579 A2 2.08054 0.00056 0.00000 -0.01353 -0.01594 2.06460 A3 2.07732 -0.00045 0.00000 -0.02383 -0.02287 2.05446 A4 2.46710 -0.00020 0.00000 -0.04594 -0.04682 2.42028 A5 1.66925 0.00024 0.00000 0.09166 0.09131 1.76056 A6 1.98818 -0.00011 0.00000 0.00555 0.00464 1.99282 A7 2.10680 0.00098 0.00000 -0.01240 -0.00883 2.09796 A8 2.06142 -0.00081 0.00000 0.01436 0.01196 2.07338 A9 2.06055 -0.00003 0.00000 0.01729 0.01476 2.07531 A10 1.00034 -0.00201 0.00000 0.01395 0.01372 1.01406 A11 2.06203 0.00170 0.00000 0.05314 0.04799 2.11003 A12 2.08195 -0.00025 0.00000 -0.03056 -0.03123 2.05072 A13 2.42126 0.00106 0.00000 0.09624 0.09398 2.51524 A14 1.72672 -0.00006 0.00000 -0.10978 -0.10909 1.61764 A15 1.99385 -0.00082 0.00000 -0.00957 -0.00639 1.98746 A16 1.01517 0.00072 0.00000 -0.04050 -0.04105 0.97412 A17 1.65485 0.00009 0.00000 0.10195 0.10281 1.75766 A18 2.47944 -0.00056 0.00000 -0.08538 -0.08871 2.39073 A19 2.07340 -0.00010 0.00000 0.03356 0.03453 2.10794 A20 2.09120 -0.00063 0.00000 -0.04483 -0.05155 2.03965 A21 1.98527 0.00046 0.00000 0.01403 0.01716 2.00242 A22 2.10791 -0.00065 0.00000 0.01327 0.01745 2.12536 A23 2.06599 -0.00045 0.00000 -0.01684 -0.01907 2.04692 A24 2.06070 0.00086 0.00000 0.00072 -0.00073 2.05997 A25 0.99645 -0.00129 0.00000 0.02864 0.02788 1.02433 A26 1.71636 -0.00007 0.00000 -0.10064 -0.10059 1.61577 A27 2.42517 0.00065 0.00000 0.07469 0.07392 2.49909 A28 2.08528 -0.00025 0.00000 -0.00964 -0.00976 2.07552 A29 2.07400 0.00063 0.00000 0.03260 0.02913 2.10313 A30 1.98976 -0.00012 0.00000 -0.00666 -0.00490 1.98486 D1 0.75531 0.00092 0.00000 0.06040 0.06020 0.81551 D2 -2.03121 0.00049 0.00000 -0.00379 -0.00474 -2.03595 D3 3.11031 0.00046 0.00000 0.00327 0.00411 3.11443 D4 0.32379 0.00004 0.00000 -0.06091 -0.06083 0.26296 D5 -0.60250 0.00042 0.00000 -0.05529 -0.05439 -0.65689 D6 2.89416 0.00000 0.00000 -0.11948 -0.11933 2.77484 D7 3.10304 0.00112 0.00000 0.08121 0.08067 -3.09948 D8 1.01149 0.00111 0.00000 0.03203 0.03194 1.04343 D9 -1.47744 0.00042 0.00000 0.12681 0.12845 -1.34899 D10 1.38722 0.00038 0.00000 0.12984 0.12850 1.51572 D11 -0.70432 0.00037 0.00000 0.08066 0.07978 -0.62455 D12 3.08992 -0.00031 0.00000 0.17544 0.17628 -3.01698 D13 -1.07155 0.00047 0.00000 0.00192 0.00045 -1.07110 D14 3.12009 0.00047 0.00000 -0.04726 -0.04828 3.07182 D15 0.63116 -0.00022 0.00000 0.04752 0.04823 0.67939 D16 -0.78575 0.00067 0.00000 0.02069 0.01993 -0.76582 D17 -3.09008 0.00034 0.00000 -0.07617 -0.07908 3.11402 D18 0.63618 -0.00057 0.00000 -0.09705 -0.09610 0.54009 D19 2.00094 0.00093 0.00000 0.08426 0.08438 2.08532 D20 -0.30339 0.00060 0.00000 -0.01259 -0.01463 -0.31802 D21 -2.86031 -0.00030 0.00000 -0.03347 -0.03165 -2.89196 D22 3.09892 0.00038 0.00000 0.14104 0.14187 -3.04239 D23 -1.07047 -0.00001 0.00000 0.12406 0.12374 -0.94673 D24 1.37198 0.00034 0.00000 0.22862 0.22520 1.59718 D25 -1.49458 0.00041 0.00000 0.19189 0.19538 -1.29921 D26 0.61921 0.00002 0.00000 0.17491 0.17724 0.79645 D27 3.06166 0.00037 0.00000 0.27948 0.27870 -2.94283 D28 1.01891 0.00028 0.00000 0.10920 0.10978 1.12869 D29 3.13270 -0.00011 0.00000 0.09222 0.09164 -3.05884 D30 -0.70804 0.00024 0.00000 0.19679 0.19310 -0.51493 D31 0.76110 -0.00011 0.00000 0.02823 0.02945 0.79055 D32 -2.04440 0.00052 0.00000 0.03777 0.03762 -2.00678 D33 -0.57914 -0.00083 0.00000 -0.05743 -0.05748 -0.63662 D34 2.89855 -0.00021 0.00000 -0.04789 -0.04931 2.84924 D35 3.12729 -0.00044 0.00000 -0.06746 -0.06274 3.06454 D36 0.32179 0.00018 0.00000 -0.05792 -0.05457 0.26721 D37 -0.78826 0.00129 0.00000 0.03712 0.03742 -0.75085 D38 0.61442 0.00050 0.00000 -0.07426 -0.07400 0.54041 D39 -3.09216 0.00096 0.00000 -0.04493 -0.04672 -3.13888 D40 2.01823 0.00043 0.00000 0.02431 0.02579 2.04402 D41 -2.86228 -0.00036 0.00000 -0.08707 -0.08563 -2.94791 D42 -0.28567 0.00010 0.00000 -0.05774 -0.05834 -0.34402 Item Value Threshold Converged? Maximum Force 0.006152 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.368345 0.001800 NO RMS Displacement 0.101515 0.001200 NO Predicted change in Energy=-1.388563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159201 -1.014100 0.582338 2 6 0 1.727983 -1.480450 -0.660662 3 6 0 0.771191 -0.760036 -1.391774 4 6 0 0.474111 -1.253810 1.727304 5 6 0 -0.485608 -0.653671 0.944524 6 6 0 -0.853207 -1.174031 -0.289086 7 1 0 2.875813 -1.604598 1.128749 8 1 0 1.920987 -2.504107 -0.924895 9 1 0 -0.709913 0.379222 1.144592 10 1 0 -0.803348 -2.236524 -0.440493 11 1 0 -1.603395 -0.687245 -0.884632 12 1 0 2.278875 0.045837 0.703784 13 1 0 0.449372 -1.095987 -2.362416 14 1 0 0.758628 0.307616 -1.275095 15 1 0 0.559081 -2.322239 1.768898 16 1 0 0.749968 -0.744799 2.633908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395879 0.000000 3 C 2.426569 1.403201 0.000000 4 C 2.051326 2.706648 3.171863 0.000000 5 C 2.693715 2.856601 2.655023 1.376216 0.000000 6 C 3.139993 2.625739 2.006485 2.415360 1.388415 7 H 1.077397 2.129534 3.390539 2.499899 3.498193 8 H 2.132749 1.074682 2.140511 3.269687 3.565184 9 H 3.238717 3.558182 3.150354 2.099585 1.075736 10 H 3.364104 2.650992 2.358839 2.701290 2.127123 11 H 4.051661 3.431824 2.429228 3.385149 2.143918 12 H 1.073563 2.120082 2.704424 2.448234 2.861753 13 H 3.406141 2.163014 1.076372 4.092839 3.464922 14 H 2.675555 2.124702 1.074083 3.396086 2.720093 15 H 2.383177 2.824482 3.532041 1.072610 2.134265 16 H 2.503478 3.514525 4.025767 1.075695 2.094987 6 7 8 9 10 6 C 0.000000 7 H 4.012634 0.000000 8 H 3.141577 2.436855 0.000000 9 H 2.118622 4.097954 4.417917 0.000000 10 H 1.074384 4.049454 2.779972 3.059959 0.000000 11 H 1.074438 4.995852 3.965333 2.460368 1.799333 12 H 3.504826 1.805787 3.046784 3.039459 4.002329 13 H 2.449796 4.281884 2.492973 3.977347 2.562015 14 H 2.401146 3.730617 3.062597 2.831364 3.099835 15 H 2.747406 2.508395 3.023968 3.049261 2.597108 16 H 3.361295 2.742987 4.139025 2.369122 3.753661 11 12 13 14 15 11 H 0.000000 12 H 4.258226 0.000000 13 H 2.562180 3.748657 0.000000 14 H 2.592558 2.509112 1.802223 0.000000 15 H 3.793511 3.114473 4.310857 4.027636 0.000000 16 H 4.233409 2.586125 5.017664 4.048204 1.809143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771224 1.365666 0.220713 2 6 0 -1.377775 0.219961 -0.296911 3 6 0 -1.155825 -1.028805 0.303335 4 6 0 1.204730 1.025918 -0.213005 5 6 0 1.382589 -0.251436 0.267312 6 6 0 0.733226 -1.341505 -0.296402 7 1 0 -0.942461 2.304454 -0.279429 8 1 0 -1.783809 0.253511 -1.291372 9 1 0 1.766436 -0.353265 1.267062 10 1 0 0.504464 -1.324168 -1.346006 11 1 0 0.885177 -2.329858 0.096645 12 1 0 -0.683574 1.445439 1.287714 13 1 0 -1.637701 -1.915471 -0.071091 14 1 0 -0.977402 -1.045291 1.362366 15 1 0 1.086233 1.205606 -1.263796 16 1 0 1.688313 1.820245 0.327655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683195 4.0399049 2.4725027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6274312840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994688 -0.001018 -0.000266 0.102931 Ang= -11.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617292647 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001732987 -0.004496445 -0.015359512 2 6 0.004992275 0.009707569 -0.001267737 3 6 0.003052696 -0.005497163 0.011927991 4 6 0.003285921 0.000188963 0.004126718 5 6 -0.007467789 0.005160773 -0.000570025 6 6 0.005559213 -0.002098939 -0.008429907 7 1 -0.001778230 0.000851374 0.000931564 8 1 -0.002263331 -0.000994591 0.000617120 9 1 -0.001426638 0.000233664 -0.000702052 10 1 -0.003985740 -0.000228708 0.002166034 11 1 -0.001791627 0.001350304 0.001944464 12 1 -0.003430732 0.000484990 0.004082496 13 1 0.001872708 -0.002115751 0.001184261 14 1 -0.000353707 0.000555691 -0.001451000 15 1 -0.001161314 -0.000382796 -0.000273053 16 1 0.003163308 -0.002718935 0.001072640 ------------------------------------------------------------------- Cartesian Forces: Max 0.015359512 RMS 0.004288238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011593523 RMS 0.002485166 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 21 22 23 24 25 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10393 0.00737 0.01033 0.01544 0.01648 Eigenvalues --- 0.01894 0.02381 0.02754 0.02871 0.03314 Eigenvalues --- 0.03489 0.04016 0.05255 0.05793 0.07764 Eigenvalues --- 0.08411 0.08857 0.09974 0.11119 0.11891 Eigenvalues --- 0.12286 0.12695 0.15056 0.15294 0.15637 Eigenvalues --- 0.16207 0.21327 0.29766 0.34437 0.34442 Eigenvalues --- 0.34447 0.34449 0.34451 0.34471 0.34485 Eigenvalues --- 0.34537 0.34602 0.34706 0.38053 0.39982 Eigenvalues --- 0.47111 0.537531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 D35 1 0.30267 0.27734 0.25858 0.25072 0.23556 A16 D17 A10 D3 A25 1 0.22669 0.21842 -0.21023 0.19703 -0.18933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03002 0.13324 -0.00395 -0.10393 2 R2 -0.65581 0.07999 -0.00374 0.00737 3 R3 0.00183 0.00213 0.00109 0.01033 4 R4 0.00137 0.00415 0.00144 0.01544 5 R5 -0.03185 -0.10473 0.00054 0.01648 6 R6 0.00006 0.00273 0.00025 0.01894 7 R7 0.65970 -0.01653 -0.00135 0.02381 8 R8 -0.00172 -0.00112 -0.00123 0.02754 9 R9 -0.00124 0.00255 0.00052 0.02871 10 R10 -0.02845 0.14400 0.00312 0.03314 11 R11 -0.00124 0.00810 -0.00133 0.03489 12 R12 -0.00172 0.00296 0.00156 0.04016 13 R13 0.03005 -0.09172 -0.00366 0.05255 14 R14 0.00005 -0.00008 -0.00388 0.05793 15 R15 0.00137 -0.00189 0.00001 0.07764 16 R16 0.00184 -0.00067 -0.00004 0.08411 17 A1 0.07420 0.17470 -0.00107 0.08857 18 A2 -0.00126 -0.12770 -0.00149 0.09974 19 A3 -0.01608 -0.02318 0.00216 0.11119 20 A4 -0.01430 -0.00409 0.00049 0.11891 21 A5 0.01049 0.06326 -0.00158 0.12286 22 A6 -0.01691 -0.01509 -0.00056 0.12695 23 A7 0.00038 0.01887 0.00004 0.15056 24 A8 0.00754 -0.03294 -0.00032 0.15294 25 A9 -0.00791 0.00023 -0.00072 0.15637 26 A10 -0.07280 -0.21023 0.00154 0.16207 27 A11 0.00487 0.09120 0.00459 0.21327 28 A12 0.01011 -0.00863 -0.00211 0.29766 29 A13 0.01572 -0.03265 0.00015 0.34437 30 A14 -0.00662 0.06067 0.00000 0.34442 31 A15 0.01667 0.00359 0.00034 0.34447 32 A16 -0.07233 0.22669 -0.00022 0.34449 33 A17 -0.00634 -0.01106 0.00018 0.34451 34 A18 0.01213 0.09189 0.00079 0.34471 35 A19 0.01580 -0.06694 0.00016 0.34485 36 A20 -0.00264 -0.05932 0.00025 0.34537 37 A21 0.01664 -0.04999 0.00000 0.34602 38 A22 -0.00089 -0.02051 0.00039 0.34706 39 A23 -0.00946 -0.00165 0.00015 0.38053 40 A24 0.01071 0.00878 -0.00477 0.39982 41 A25 0.07326 -0.18933 -0.00917 0.47111 42 A26 0.00430 0.00048 0.01780 0.53753 43 A27 -0.01545 -0.05460 0.000001000.00000 44 A28 -0.01033 -0.00287 0.000001000.00000 45 A29 -0.00303 0.12896 0.000001000.00000 46 A30 -0.01659 0.00729 0.000001000.00000 47 D1 0.06440 0.12692 0.000001000.00000 48 D2 0.06568 0.18061 0.000001000.00000 49 D3 0.05632 0.19703 0.000001000.00000 50 D4 0.05759 0.25072 0.000001000.00000 51 D5 -0.00561 -0.07908 0.000001000.00000 52 D6 -0.00433 -0.02539 0.000001000.00000 53 D7 -0.00386 0.07839 0.000001000.00000 54 D8 0.03631 0.01861 0.000001000.00000 55 D9 0.08815 0.08330 0.000001000.00000 56 D10 -0.08985 0.09457 0.000001000.00000 57 D11 -0.04968 0.03479 0.000001000.00000 58 D12 0.00216 0.09948 0.000001000.00000 59 D13 -0.03913 -0.01231 0.000001000.00000 60 D14 0.00104 -0.07209 0.000001000.00000 61 D15 0.05288 -0.00739 0.000001000.00000 62 D16 0.06132 0.11190 0.000001000.00000 63 D17 0.05876 0.21842 0.000001000.00000 64 D18 -0.00727 0.05319 0.000001000.00000 65 D19 0.06259 0.05270 0.000001000.00000 66 D20 0.06003 0.15922 0.000001000.00000 67 D21 -0.00601 -0.00601 0.000001000.00000 68 D22 0.00234 0.10288 0.000001000.00000 69 D23 0.03857 -0.01105 0.000001000.00000 70 D24 0.08798 0.01995 0.000001000.00000 71 D25 -0.08953 0.00312 0.000001000.00000 72 D26 -0.05330 -0.11081 0.000001000.00000 73 D27 -0.00389 -0.07981 0.000001000.00000 74 D28 -0.03788 0.08859 0.000001000.00000 75 D29 -0.00165 -0.02534 0.000001000.00000 76 D30 0.04776 0.00567 0.000001000.00000 77 D31 -0.06145 0.07685 0.000001000.00000 78 D32 -0.06467 0.11862 0.000001000.00000 79 D33 0.01024 -0.11809 0.000001000.00000 80 D34 0.00702 -0.07632 0.000001000.00000 81 D35 -0.05190 0.23556 0.000001000.00000 82 D36 -0.05513 0.27734 0.000001000.00000 83 D37 -0.06162 0.16380 0.000001000.00000 84 D38 0.00742 0.02487 0.000001000.00000 85 D39 -0.05961 0.30267 0.000001000.00000 86 D40 -0.06220 0.11970 0.000001000.00000 87 D41 0.00685 -0.01923 0.000001000.00000 88 D42 -0.06018 0.25858 0.000001000.00000 RFO step: Lambda0=1.499318055D-04 Lambda=-3.52577524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04963712 RMS(Int)= 0.00146782 Iteration 2 RMS(Cart)= 0.00138367 RMS(Int)= 0.00052635 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00052635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63783 -0.01159 0.00000 -0.01240 -0.01187 2.62596 R2 5.93373 0.00222 0.00000 0.01568 0.01483 5.94856 R3 2.03599 -0.00118 0.00000 -0.00240 -0.00240 2.03359 R4 2.02874 0.00056 0.00000 0.00111 0.00111 2.02985 R5 2.65167 -0.01112 0.00000 -0.02647 -0.02587 2.62579 R6 2.03085 0.00039 0.00000 0.00201 0.00201 2.03286 R7 5.99395 -0.00081 0.00000 -0.03787 -0.03802 5.95593 R8 2.03405 -0.00097 0.00000 -0.00113 -0.00113 2.03292 R9 2.02972 0.00040 0.00000 0.00027 0.00027 2.03000 R10 2.60067 0.00948 0.00000 0.02389 0.02451 2.62518 R11 2.02694 0.00028 0.00000 0.00253 0.00253 2.02947 R12 2.03277 0.00043 0.00000 0.00068 0.00068 2.03345 R13 2.62372 0.00416 0.00000 0.00083 0.00136 2.62508 R14 2.03285 0.00039 0.00000 0.00021 0.00021 2.03306 R15 2.03029 -0.00026 0.00000 -0.00059 -0.00059 2.02970 R16 2.03039 0.00078 0.00000 0.00253 0.00253 2.03293 A1 0.97579 0.00101 0.00000 0.02533 0.02494 1.00073 A2 2.06460 -0.00032 0.00000 0.00936 0.00886 2.07346 A3 2.05446 0.00121 0.00000 0.02061 0.02097 2.07543 A4 2.42028 0.00046 0.00000 0.01856 0.01817 2.43845 A5 1.76056 -0.00207 0.00000 -0.04594 -0.04638 1.71417 A6 1.99282 0.00040 0.00000 -0.00432 -0.00518 1.98764 A7 2.09796 -0.00186 0.00000 0.00203 0.00262 2.10058 A8 2.07338 0.00136 0.00000 -0.00685 -0.00766 2.06572 A9 2.07531 -0.00004 0.00000 -0.00822 -0.00910 2.06621 A10 1.01406 0.00490 0.00000 -0.00091 -0.00085 1.01321 A11 2.11003 -0.00363 0.00000 -0.02186 -0.02291 2.08712 A12 2.05072 0.00125 0.00000 0.01936 0.01908 2.06980 A13 2.51524 -0.00168 0.00000 -0.04328 -0.04370 2.47155 A14 1.61764 -0.00009 0.00000 0.05077 0.05088 1.66852 A15 1.98746 0.00098 0.00000 -0.00157 -0.00082 1.98663 A16 0.97412 -0.00039 0.00000 0.02647 0.02628 1.00040 A17 1.75766 -0.00060 0.00000 -0.04308 -0.04264 1.71502 A18 2.39073 0.00113 0.00000 0.04498 0.04371 2.43444 A19 2.10794 -0.00097 0.00000 -0.02770 -0.02745 2.08048 A20 2.03965 0.00168 0.00000 0.03122 0.02936 2.06901 A21 2.00242 -0.00072 0.00000 -0.01331 -0.01249 1.98993 A22 2.12536 0.00043 0.00000 -0.01936 -0.01843 2.10693 A23 2.04692 0.00114 0.00000 0.01410 0.01353 2.06045 A24 2.05997 -0.00152 0.00000 0.00208 0.00181 2.06178 A25 1.02433 0.00344 0.00000 -0.00982 -0.00981 1.01452 A26 1.61577 0.00110 0.00000 0.05672 0.05668 1.67245 A27 2.49909 -0.00070 0.00000 -0.02808 -0.02844 2.47064 A28 2.07552 0.00090 0.00000 -0.00342 -0.00393 2.07159 A29 2.10313 -0.00308 0.00000 -0.01937 -0.02024 2.08289 A30 1.98486 0.00016 0.00000 0.00143 0.00137 1.98623 D1 0.81551 -0.00261 0.00000 -0.03864 -0.03891 0.77659 D2 -2.03595 -0.00053 0.00000 0.01326 0.01286 -2.02310 D3 3.11443 -0.00180 0.00000 -0.01714 -0.01713 3.09730 D4 0.26296 0.00028 0.00000 0.03476 0.03464 0.29761 D5 -0.65689 0.00046 0.00000 0.02322 0.02356 -0.63333 D6 2.77484 0.00254 0.00000 0.07511 0.07533 2.85017 D7 -3.09948 -0.00045 0.00000 -0.02371 -0.02378 -3.12326 D8 1.04343 0.00038 0.00000 0.01649 0.01646 1.05989 D9 -1.34899 -0.00115 0.00000 -0.05855 -0.05819 -1.40718 D10 1.51572 -0.00076 0.00000 -0.05556 -0.05569 1.46003 D11 -0.62455 0.00006 0.00000 -0.01536 -0.01545 -0.64000 D12 -3.01698 -0.00147 0.00000 -0.09040 -0.09010 -3.10708 D13 -1.07110 0.00227 0.00000 0.02859 0.02810 -1.04300 D14 3.07182 0.00310 0.00000 0.06879 0.06834 3.14015 D15 0.67939 0.00157 0.00000 -0.00625 -0.00631 0.67307 D16 -0.76582 0.00031 0.00000 0.00630 0.00608 -0.75974 D17 3.11402 0.00034 0.00000 0.05239 0.05174 -3.11742 D18 0.54009 0.00267 0.00000 0.06021 0.06050 0.60059 D19 2.08532 -0.00155 0.00000 -0.04542 -0.04546 2.03985 D20 -0.31802 -0.00151 0.00000 0.00066 0.00019 -0.31783 D21 -2.89196 0.00082 0.00000 0.00849 0.00896 -2.88300 D22 -3.04239 -0.00009 0.00000 -0.06924 -0.06882 -3.11121 D23 -0.94673 -0.00081 0.00000 -0.07861 -0.07863 -1.02536 D24 1.59718 -0.00167 0.00000 -0.11874 -0.11951 1.47767 D25 -1.29921 0.00055 0.00000 -0.09174 -0.09082 -1.39002 D26 0.79645 -0.00016 0.00000 -0.10111 -0.10062 0.69583 D27 -2.94283 -0.00102 0.00000 -0.14124 -0.14150 -3.08433 D28 1.12869 -0.00011 0.00000 -0.05772 -0.05752 1.07117 D29 -3.05884 -0.00083 0.00000 -0.06709 -0.06733 -3.12617 D30 -0.51493 -0.00169 0.00000 -0.10722 -0.10821 -0.62314 D31 0.79055 -0.00052 0.00000 -0.01866 -0.01838 0.77216 D32 -2.00678 -0.00037 0.00000 -0.00900 -0.00906 -2.01584 D33 -0.63662 -0.00017 0.00000 0.00159 0.00167 -0.63495 D34 2.84924 -0.00001 0.00000 0.01125 0.01099 2.86023 D35 3.06454 0.00004 0.00000 0.02380 0.02511 3.08965 D36 0.26721 0.00020 0.00000 0.03346 0.03443 0.30165 D37 -0.75085 -0.00085 0.00000 -0.00585 -0.00572 -0.75657 D38 0.54041 0.00256 0.00000 0.06833 0.06828 0.60869 D39 -3.13888 -0.00155 0.00000 0.02459 0.02414 -3.11474 D40 2.04402 -0.00050 0.00000 -0.01336 -0.01285 2.03117 D41 -2.94791 0.00290 0.00000 0.06082 0.06115 -2.88676 D42 -0.34402 -0.00120 0.00000 0.01708 0.01702 -0.32700 Item Value Threshold Converged? Maximum Force 0.011594 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.174998 0.001800 NO RMS Displacement 0.049588 0.001200 NO Predicted change in Energy=-1.964193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155934 -0.983333 0.581339 2 6 0 1.757059 -1.464314 -0.659846 3 6 0 0.787272 -0.793056 -1.394465 4 6 0 0.492048 -1.279137 1.705545 5 6 0 -0.483727 -0.641284 0.950005 6 6 0 -0.865444 -1.145054 -0.287006 7 1 0 2.878617 -1.545087 1.147216 8 1 0 1.955806 -2.494724 -0.896445 9 1 0 -0.694397 0.391822 1.163918 10 1 0 -0.881630 -2.209771 -0.427509 11 1 0 -1.605414 -0.619594 -0.864617 12 1 0 2.215678 0.078507 0.732095 13 1 0 0.471664 -1.188592 -2.343799 14 1 0 0.748861 0.278923 -1.336594 15 1 0 0.541833 -2.351910 1.699008 16 1 0 0.795580 -0.832319 2.636199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389599 0.000000 3 C 2.411067 1.389511 0.000000 4 C 2.029742 2.688795 3.151744 0.000000 5 C 2.687140 2.879257 2.671145 1.389184 0.000000 6 C 3.147841 2.668044 2.020356 2.414751 1.389132 7 H 1.076129 2.128354 3.376302 2.465395 3.487278 8 H 2.123252 1.075743 2.123481 3.223443 3.577141 9 H 3.217893 3.575052 3.185059 2.119697 1.075848 10 H 3.427641 2.751794 2.393182 2.702405 2.125094 11 H 4.046089 3.472998 2.456781 3.382318 2.133426 12 H 1.074151 2.127940 2.705961 2.400354 2.802208 13 H 3.381617 2.136343 1.075775 4.050407 3.472962 14 H 2.692882 2.124459 1.074227 3.427552 2.755828 15 H 2.393222 2.797999 3.472729 1.073948 2.130498 16 H 2.468971 3.491099 4.030864 1.076055 2.125176 6 7 8 9 10 6 C 0.000000 7 H 4.029270 0.000000 8 H 3.186295 2.435147 0.000000 9 H 2.120478 4.064274 4.427281 0.000000 10 H 1.074069 4.130499 2.890007 3.055484 0.000000 11 H 1.075778 5.001055 4.024850 2.442922 1.800997 12 H 3.468282 1.802185 3.056336 2.958576 4.021718 13 H 2.453600 4.255314 2.450202 4.020135 2.558589 14 H 2.394854 3.745956 3.056725 2.889342 3.111035 15 H 2.716833 2.532983 2.959069 3.056576 2.562914 16 H 3.376675 2.657847 4.072995 2.426142 3.754559 11 12 13 14 15 11 H 0.000000 12 H 4.199712 0.000000 13 H 2.612660 3.756095 0.000000 14 H 2.563729 2.543854 1.801362 0.000000 15 H 3.766134 3.105416 4.207437 4.022316 0.000000 16 H 4.250381 2.543992 5.003222 4.125545 1.803295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966734 1.221417 0.243994 2 6 0 -1.411572 0.014371 -0.281501 3 6 0 -0.991857 -1.189364 0.271311 4 6 0 1.003623 1.195451 -0.242703 5 6 0 1.412860 -0.026469 0.276211 6 6 0 0.954437 -1.218646 -0.269912 7 1 0 -1.274583 2.137664 -0.229055 8 1 0 -1.806916 0.007407 -1.281940 9 1 0 1.804900 -0.045030 1.277914 10 1 0 0.785414 -1.269196 -1.329394 11 1 0 1.266008 -2.151930 0.165063 12 1 0 -0.827217 1.305658 1.305709 13 1 0 -1.326200 -2.116765 -0.159311 14 1 0 -0.826086 -1.238064 1.331552 15 1 0 0.858440 1.292535 -1.302355 16 1 0 1.341696 2.097161 0.237422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885943 4.0248447 2.4685455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6492332675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996885 0.000775 -0.000404 -0.078868 Ang= 9.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619226261 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000348878 -0.000821696 -0.001147697 2 6 0.001139130 0.000941388 0.000286733 3 6 -0.001193041 -0.000097909 0.001074233 4 6 -0.000746429 0.000835061 -0.000580639 5 6 0.000374566 0.000199468 0.000697671 6 6 0.000821004 -0.000458830 -0.000598418 7 1 -0.000076821 0.000299459 0.000210392 8 1 -0.000411387 -0.000076522 0.000176818 9 1 -0.000129226 0.000042888 -0.000026403 10 1 -0.000425766 -0.000140587 -0.000123635 11 1 -0.000010579 0.000423509 0.000275188 12 1 -0.000603822 -0.000008281 0.000281671 13 1 0.000584872 -0.000539111 0.000033147 14 1 -0.000049619 0.000065545 -0.000451671 15 1 -0.000147251 -0.000048599 -0.000193137 16 1 0.000525491 -0.000615784 0.000085748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193041 RMS 0.000526739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777291 RMS 0.000223379 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09782 0.00733 0.01004 0.01565 0.01679 Eigenvalues --- 0.01931 0.02576 0.02804 0.02918 0.03387 Eigenvalues --- 0.03438 0.04114 0.05195 0.05854 0.07622 Eigenvalues --- 0.08126 0.08799 0.09953 0.11036 0.11813 Eigenvalues --- 0.12280 0.12532 0.14980 0.15140 0.15527 Eigenvalues --- 0.16370 0.21190 0.29894 0.34438 0.34442 Eigenvalues --- 0.34446 0.34450 0.34451 0.34470 0.34483 Eigenvalues --- 0.34537 0.34603 0.34709 0.38127 0.40033 Eigenvalues --- 0.46776 0.539971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D4 D35 1 0.30460 0.28429 0.26288 0.25875 0.24444 D17 A16 A10 D3 A25 1 0.22543 0.22276 -0.21147 0.19777 -0.18866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02944 0.13196 -0.00066 -0.09782 2 R2 -0.65756 0.07917 -0.00115 0.00733 3 R3 0.00178 0.00154 0.00008 0.01004 4 R4 0.00131 0.00436 -0.00008 0.01565 5 R5 -0.03011 -0.10696 0.00008 0.01679 6 R6 0.00001 0.00292 0.00031 0.01931 7 R7 0.65802 -0.01630 -0.00027 0.02576 8 R8 -0.00177 -0.00173 0.00005 0.02804 9 R9 -0.00130 0.00239 -0.00007 0.02918 10 R10 -0.02910 0.14635 -0.00026 0.03387 11 R11 -0.00130 0.00772 0.00009 0.03438 12 R12 -0.00177 0.00289 -0.00003 0.04114 13 R13 0.02978 -0.09100 -0.00040 0.05195 14 R14 0.00001 0.00032 -0.00017 0.05854 15 R15 0.00131 -0.00204 -0.00012 0.07622 16 R16 0.00178 -0.00076 0.00011 0.08126 17 A1 0.07393 0.17624 -0.00005 0.08799 18 A2 -0.00073 -0.12326 -0.00041 0.09953 19 A3 -0.01468 -0.01835 0.00040 0.11036 20 A4 -0.01446 0.00177 -0.00005 0.11813 21 A5 0.00735 0.05130 -0.00003 0.12280 22 A6 -0.01691 -0.00801 -0.00020 0.12532 23 A7 0.00024 0.02216 -0.00009 0.14980 24 A8 0.00983 -0.03405 0.00005 0.15140 25 A9 -0.01010 -0.00637 -0.00009 0.15527 26 A10 -0.07372 -0.21147 -0.00009 0.16370 27 A11 0.00229 0.08995 0.00078 0.21190 28 A12 0.01287 0.00043 0.00064 0.29894 29 A13 0.01495 -0.04518 -0.00004 0.34438 30 A14 -0.00644 0.05548 0.00006 0.34442 31 A15 0.01682 0.00960 -0.00002 0.34446 32 A16 -0.07360 0.22276 -0.00011 0.34450 33 A17 -0.00686 -0.01096 0.00000 0.34451 34 A18 0.01393 0.08848 0.00005 0.34470 35 A19 0.01486 -0.06453 0.00006 0.34483 36 A20 0.00011 -0.06916 0.00008 0.34537 37 A21 0.01693 -0.04689 -0.00009 0.34603 38 A22 -0.00027 -0.01030 -0.00001 0.34709 39 A23 -0.01029 -0.00592 0.00035 0.38127 40 A24 0.01064 0.00336 0.00049 0.40033 41 A25 0.07359 -0.18866 -0.00054 0.46776 42 A26 0.00631 -0.00938 0.00020 0.53997 43 A27 -0.01454 -0.05820 0.000001000.00000 44 A28 -0.01332 0.01457 0.000001000.00000 45 A29 -0.00212 0.12811 0.000001000.00000 46 A30 -0.01685 0.01465 0.000001000.00000 47 D1 0.06198 0.12361 0.000001000.00000 48 D2 0.06402 0.18459 0.000001000.00000 49 D3 0.05633 0.19777 0.000001000.00000 50 D4 0.05837 0.25875 0.000001000.00000 51 D5 -0.00794 -0.07669 0.000001000.00000 52 D6 -0.00590 -0.01572 0.000001000.00000 53 D7 -0.00126 0.07257 0.000001000.00000 54 D8 0.03700 0.00253 0.000001000.00000 55 D9 0.08866 0.08915 0.000001000.00000 56 D10 -0.08901 0.07854 0.000001000.00000 57 D11 -0.05074 0.00850 0.000001000.00000 58 D12 0.00091 0.09512 0.000001000.00000 59 D13 -0.03798 -0.01700 0.000001000.00000 60 D14 0.00028 -0.08705 0.000001000.00000 61 D15 0.05194 -0.00043 0.000001000.00000 62 D16 0.06141 0.10559 0.000001000.00000 63 D17 0.05748 0.22543 0.000001000.00000 64 D18 -0.00799 0.03502 0.000001000.00000 65 D19 0.06321 0.03927 0.000001000.00000 66 D20 0.05927 0.15912 0.000001000.00000 67 D21 -0.00620 -0.03129 0.000001000.00000 68 D22 0.00106 0.10277 0.000001000.00000 69 D23 0.03789 -0.01147 0.000001000.00000 70 D24 0.08877 0.01414 0.000001000.00000 71 D25 -0.08883 0.02280 0.000001000.00000 72 D26 -0.05200 -0.09144 0.000001000.00000 73 D27 -0.00111 -0.06583 0.000001000.00000 74 D28 -0.03729 0.08592 0.000001000.00000 75 D29 -0.00047 -0.02832 0.000001000.00000 76 D30 0.05042 -0.00271 0.000001000.00000 77 D31 -0.06135 0.08002 0.000001000.00000 78 D32 -0.06372 0.11987 0.000001000.00000 79 D33 0.00854 -0.10274 0.000001000.00000 80 D34 0.00618 -0.06288 0.000001000.00000 81 D35 -0.05558 0.24444 0.000001000.00000 82 D36 -0.05794 0.28429 0.000001000.00000 83 D37 -0.06126 0.16226 0.000001000.00000 84 D38 0.00802 0.00860 0.000001000.00000 85 D39 -0.05731 0.30460 0.000001000.00000 86 D40 -0.06302 0.12054 0.000001000.00000 87 D41 0.00626 -0.03312 0.000001000.00000 88 D42 -0.05907 0.26288 0.000001000.00000 RFO step: Lambda0=4.428052029D-06 Lambda=-2.01918848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02140341 RMS(Int)= 0.00024432 Iteration 2 RMS(Cart)= 0.00023906 RMS(Int)= 0.00007937 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 -0.00078 0.00000 -0.00132 -0.00122 2.62474 R2 5.94856 -0.00018 0.00000 -0.00528 -0.00541 5.94314 R3 2.03359 -0.00010 0.00000 -0.00031 -0.00031 2.03328 R4 2.02985 0.00000 0.00000 -0.00001 -0.00001 2.02984 R5 2.62579 0.00008 0.00000 0.00082 0.00094 2.62674 R6 2.03286 -0.00004 0.00000 0.00015 0.00015 2.03301 R7 5.95593 -0.00047 0.00000 -0.00637 -0.00643 5.94951 R8 2.03292 0.00000 0.00000 0.00040 0.00040 2.03332 R9 2.03000 0.00004 0.00000 -0.00007 -0.00007 2.02992 R10 2.62518 -0.00047 0.00000 -0.00204 -0.00192 2.62326 R11 2.02947 0.00004 0.00000 0.00056 0.00056 2.03002 R12 2.03345 -0.00003 0.00000 -0.00032 -0.00032 2.03313 R13 2.62508 0.00044 0.00000 0.00117 0.00127 2.62634 R14 2.03306 0.00006 0.00000 0.00006 0.00006 2.03312 R15 2.02970 0.00016 0.00000 0.00056 0.00056 2.03026 R16 2.03293 0.00007 0.00000 0.00051 0.00051 2.03344 A1 1.00073 -0.00026 0.00000 0.00633 0.00630 1.00703 A2 2.07346 0.00024 0.00000 0.00486 0.00474 2.07820 A3 2.07543 0.00000 0.00000 -0.00104 -0.00103 2.07440 A4 2.43845 0.00025 0.00000 0.01388 0.01385 2.45231 A5 1.71417 -0.00031 0.00000 -0.01919 -0.01918 1.69499 A6 1.98764 -0.00001 0.00000 -0.00076 -0.00072 1.98693 A7 2.10058 0.00023 0.00000 0.00345 0.00361 2.10419 A8 2.06572 -0.00010 0.00000 -0.00405 -0.00415 2.06156 A9 2.06621 -0.00020 0.00000 -0.00366 -0.00378 2.06244 A10 1.01321 0.00027 0.00000 -0.00570 -0.00573 1.00748 A11 2.08712 -0.00026 0.00000 -0.01065 -0.01091 2.07621 A12 2.06980 0.00012 0.00000 0.00517 0.00516 2.07497 A13 2.47155 -0.00019 0.00000 -0.01731 -0.01744 2.45411 A14 1.66852 0.00024 0.00000 0.02624 0.02627 1.69479 A15 1.98663 -0.00002 0.00000 0.00024 0.00034 1.98698 A16 1.00040 -0.00021 0.00000 0.00600 0.00602 1.00642 A17 1.71502 -0.00019 0.00000 -0.02107 -0.02106 1.69396 A18 2.43444 0.00030 0.00000 0.01727 0.01719 2.45163 A19 2.08048 -0.00007 0.00000 -0.00463 -0.00462 2.07587 A20 2.06901 0.00026 0.00000 0.00815 0.00793 2.07694 A21 1.98993 -0.00011 0.00000 -0.00173 -0.00162 1.98831 A22 2.10693 0.00007 0.00000 -0.00453 -0.00435 2.10258 A23 2.06045 0.00003 0.00000 0.00217 0.00209 2.06254 A24 2.06178 -0.00012 0.00000 0.00214 0.00206 2.06384 A25 1.01452 0.00024 0.00000 -0.00623 -0.00631 1.00822 A26 1.67245 0.00024 0.00000 0.02140 0.02143 1.69388 A27 2.47064 -0.00022 0.00000 -0.01512 -0.01517 2.45548 A28 2.07159 0.00026 0.00000 0.00344 0.00345 2.07504 A29 2.08289 -0.00035 0.00000 -0.00601 -0.00615 2.07674 A30 1.98623 -0.00001 0.00000 -0.00019 -0.00013 1.98611 D1 0.77659 -0.00035 0.00000 -0.01315 -0.01314 0.76345 D2 -2.02310 -0.00007 0.00000 0.00147 0.00142 -2.02167 D3 3.09730 -0.00018 0.00000 0.00268 0.00275 3.10005 D4 0.29761 0.00010 0.00000 0.01730 0.01732 0.31493 D5 -0.63333 0.00024 0.00000 0.00799 0.00799 -0.62534 D6 2.85017 0.00052 0.00000 0.02260 0.02256 2.87273 D7 -3.12326 -0.00002 0.00000 -0.01745 -0.01745 -3.14071 D8 1.05989 -0.00011 0.00000 -0.00898 -0.00896 1.05094 D9 -1.40718 -0.00022 0.00000 -0.02813 -0.02806 -1.43524 D10 1.46003 0.00001 0.00000 -0.02551 -0.02557 1.43446 D11 -0.64000 -0.00009 0.00000 -0.01703 -0.01708 -0.65708 D12 -3.10708 -0.00020 0.00000 -0.03618 -0.03618 3.13992 D13 -1.04300 0.00023 0.00000 -0.00739 -0.00741 -1.05041 D14 3.14015 0.00014 0.00000 0.00109 0.00108 3.14124 D15 0.67307 0.00003 0.00000 -0.01807 -0.01802 0.65506 D16 -0.75974 0.00001 0.00000 -0.00387 -0.00390 -0.76364 D17 -3.11742 0.00011 0.00000 0.01444 0.01428 -3.10314 D18 0.60059 0.00044 0.00000 0.02414 0.02415 0.62474 D19 2.03985 -0.00025 0.00000 -0.01857 -0.01855 2.02131 D20 -0.31783 -0.00015 0.00000 -0.00026 -0.00037 -0.31819 D21 -2.88300 0.00018 0.00000 0.00944 0.00951 -2.87350 D22 -3.11121 -0.00026 0.00000 -0.03212 -0.03211 3.13987 D23 -1.02536 -0.00018 0.00000 -0.02507 -0.02509 -1.05044 D24 1.47767 -0.00029 0.00000 -0.04325 -0.04337 1.43429 D25 -1.39002 -0.00030 0.00000 -0.04902 -0.04888 -1.43890 D26 0.69583 -0.00021 0.00000 -0.04197 -0.04186 0.65397 D27 -3.08433 -0.00033 0.00000 -0.06015 -0.06015 3.13871 D28 1.07117 -0.00017 0.00000 -0.02233 -0.02231 1.04886 D29 -3.12617 -0.00009 0.00000 -0.01528 -0.01529 -3.14146 D30 -0.62314 -0.00020 0.00000 -0.03346 -0.03358 -0.65672 D31 0.77216 -0.00027 0.00000 -0.00875 -0.00872 0.76345 D32 -2.01584 -0.00018 0.00000 -0.00852 -0.00854 -2.02438 D33 -0.63495 0.00008 0.00000 0.01254 0.01252 -0.62243 D34 2.86023 0.00017 0.00000 0.01277 0.01270 2.87293 D35 3.08965 -0.00004 0.00000 0.00979 0.00992 3.09957 D36 0.30165 0.00005 0.00000 0.01002 0.01010 0.31175 D37 -0.75657 -0.00002 0.00000 -0.00830 -0.00831 -0.76488 D38 0.60869 0.00028 0.00000 0.01404 0.01403 0.62272 D39 -3.11474 0.00010 0.00000 0.00887 0.00878 -3.10595 D40 2.03117 -0.00007 0.00000 -0.00852 -0.00849 2.02268 D41 -2.88676 0.00023 0.00000 0.01381 0.01385 -2.87291 D42 -0.32700 0.00004 0.00000 0.00864 0.00861 -0.31839 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.075714 0.001800 NO RMS Displacement 0.021428 0.001200 NO Predicted change in Energy=-1.011364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151641 -0.968949 0.585180 2 6 0 1.762021 -1.459577 -0.654445 3 6 0 0.786007 -0.806474 -1.398073 4 6 0 0.495178 -1.293081 1.698813 5 6 0 -0.477825 -0.639242 0.955326 6 6 0 -0.866171 -1.131394 -0.285046 7 1 0 2.881251 -1.514561 1.157609 8 1 0 1.963670 -2.492617 -0.877077 9 1 0 -0.679781 0.393493 1.179366 10 1 0 -0.903744 -2.194872 -0.432930 11 1 0 -1.598476 -0.587543 -0.855866 12 1 0 2.190458 0.094271 0.732983 13 1 0 0.478227 -1.228659 -2.338701 14 1 0 0.742483 0.266430 -1.368632 15 1 0 0.538935 -2.366004 1.668507 16 1 0 0.805865 -0.870147 2.638029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388953 0.000000 3 C 2.413430 1.390010 0.000000 4 C 2.022154 2.677767 3.148344 0.000000 5 C 2.675781 2.877711 2.676514 1.388169 0.000000 6 C 3.144976 2.674239 2.018439 2.411455 1.389802 7 H 1.075964 2.130549 3.379785 2.456685 3.477139 8 H 2.120163 1.075825 2.121652 3.198525 3.571218 9 H 3.197852 3.571992 3.198695 2.120115 1.075882 10 H 3.445985 2.774172 2.390483 2.704541 2.128061 11 H 4.035525 3.477636 2.455134 3.377508 2.130480 12 H 1.074146 2.126725 2.706515 2.394065 2.776186 13 H 3.378882 2.130297 1.075987 4.038063 3.480238 14 H 2.707262 2.128055 1.074190 3.449993 2.776719 15 H 2.392944 2.777347 3.449216 1.074243 2.127001 16 H 2.456637 3.478800 4.036653 1.075884 2.129006 6 7 8 9 10 6 C 0.000000 7 H 4.033764 0.000000 8 H 3.195533 2.436903 0.000000 9 H 2.122387 4.040061 4.421134 0.000000 10 H 1.074368 4.161590 2.916844 3.057661 0.000000 11 H 1.076048 4.998140 4.039634 2.438975 1.801398 12 H 3.446973 1.801622 3.055440 2.920114 4.021643 13 H 2.456494 4.252111 2.437309 4.043409 2.544675 14 H 2.390781 3.758743 3.057002 2.920834 3.105415 15 H 2.704618 2.544095 2.919914 3.056035 2.554730 16 H 3.377621 2.629475 4.040902 2.435493 3.756121 11 12 13 14 15 11 H 0.000000 12 H 4.164773 0.000000 13 H 2.631070 3.757275 0.000000 14 H 2.544069 2.557939 1.801709 0.000000 15 H 3.755517 3.107360 4.165928 4.024345 0.000000 16 H 4.250650 2.544877 5.000372 4.165232 1.802446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956935 1.222144 0.256600 2 6 0 -1.411682 0.023295 -0.277400 3 6 0 -0.996560 -1.190961 0.256815 4 6 0 0.998642 1.189638 -0.256983 5 6 0 1.411486 -0.022811 0.278313 6 6 0 0.955133 -1.221424 -0.257053 7 1 0 -1.263003 2.147230 -0.199729 8 1 0 -1.801282 0.030302 -1.280177 9 1 0 1.802128 -0.028831 1.280753 10 1 0 0.799284 -1.290159 -1.317833 11 1 0 1.264148 -2.146643 0.197216 12 1 0 -0.802161 1.291551 1.317268 13 1 0 -1.336517 -2.104245 -0.199355 14 1 0 -0.843474 -1.266054 1.317385 15 1 0 0.844863 1.264164 -1.317547 16 1 0 1.335501 2.103407 0.200267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900263 4.0361079 2.4726229 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7829794570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000102 0.000995 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320818 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323094 0.000032673 -0.000704932 2 6 0.000240238 -0.000070473 0.000334617 3 6 -0.000298354 -0.000189792 0.000659080 4 6 -0.000035440 0.000095071 0.000258992 5 6 -0.000309599 -0.000089240 -0.000027523 6 6 0.000198210 0.000183537 -0.000585008 7 1 0.000054696 -0.000018271 -0.000113739 8 1 0.000025767 -0.000016289 -0.000160065 9 1 -0.000104482 -0.000044656 -0.000111230 10 1 -0.000144663 0.000065820 0.000196161 11 1 -0.000015870 -0.000027203 0.000028721 12 1 -0.000087189 0.000046994 0.000153740 13 1 -0.000028918 0.000051528 -0.000011200 14 1 0.000161966 0.000059104 -0.000104858 15 1 0.000027555 0.000071035 0.000052852 16 1 -0.000007011 -0.000149839 0.000134393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704932 RMS 0.000213805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609948 RMS 0.000181088 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10385 0.00759 0.01033 0.01559 0.01779 Eigenvalues --- 0.01858 0.02657 0.02737 0.02937 0.03289 Eigenvalues --- 0.03557 0.04145 0.05128 0.05919 0.07513 Eigenvalues --- 0.07804 0.08900 0.10029 0.11035 0.11818 Eigenvalues --- 0.12298 0.12464 0.14965 0.15125 0.15537 Eigenvalues --- 0.16347 0.21667 0.29962 0.34438 0.34442 Eigenvalues --- 0.34446 0.34447 0.34457 0.34473 0.34483 Eigenvalues --- 0.34538 0.34608 0.34709 0.38244 0.40039 Eigenvalues --- 0.46621 0.545071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D35 D4 1 0.30594 0.29934 0.26430 0.26048 0.24352 A16 D17 A10 D3 A25 1 0.22512 0.22203 -0.20127 0.19444 -0.18851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02957 0.13067 -0.00086 -0.10385 2 R2 -0.65767 0.07945 0.00002 0.00759 3 R3 0.00178 0.00333 -0.00001 0.01033 4 R4 0.00131 0.00307 0.00007 0.01559 5 R5 -0.02948 -0.11335 0.00009 0.01779 6 R6 0.00001 0.00080 0.00006 0.01858 7 R7 0.65809 -0.02667 -0.00003 0.02657 8 R8 -0.00177 -0.00259 -0.00003 0.02737 9 R9 -0.00130 0.00007 0.00006 0.02937 10 R10 -0.02962 0.14138 0.00006 0.03289 11 R11 -0.00130 0.01208 0.00012 0.03557 12 R12 -0.00177 0.00239 -0.00002 0.04145 13 R13 0.02957 -0.09439 -0.00024 0.05128 14 R14 0.00001 0.00441 0.00004 0.05919 15 R15 0.00131 -0.00217 -0.00001 0.07513 16 R16 0.00178 -0.00109 0.00004 0.07804 17 A1 0.07370 0.18571 -0.00001 0.08900 18 A2 -0.00116 -0.12761 0.00014 0.10029 19 A3 -0.01410 -0.01528 0.00008 0.11035 20 A4 -0.01442 0.00680 -0.00001 0.11818 21 A5 0.00674 0.04135 0.00001 0.12298 22 A6 -0.01691 -0.00574 0.00007 0.12464 23 A7 -0.00009 0.01534 0.00008 0.14965 24 A8 0.01063 -0.03162 0.00009 0.15125 25 A9 -0.01051 0.00060 -0.00009 0.15537 26 A10 -0.07357 -0.20127 0.00027 0.16347 27 A11 0.00131 0.09774 0.00099 0.21667 28 A12 0.01410 0.00133 -0.00030 0.29962 29 A13 0.01423 -0.03612 0.00004 0.34438 30 A14 -0.00675 0.02829 -0.00001 0.34442 31 A15 0.01690 0.01211 0.00000 0.34446 32 A16 -0.07368 0.22512 -0.00002 0.34447 33 A17 -0.00664 -0.00753 -0.00011 0.34457 34 A18 0.01435 0.09208 0.00008 0.34473 35 A19 0.01397 -0.05398 0.00001 0.34483 36 A20 0.00113 -0.08973 -0.00003 0.34538 37 A21 0.01688 -0.04319 0.00009 0.34608 38 A22 0.00009 -0.00704 -0.00002 0.34709 39 A23 -0.01050 -0.00976 0.00027 0.38244 40 A24 0.01044 0.00417 -0.00017 0.40039 41 A25 0.07370 -0.18851 -0.00057 0.46621 42 A26 0.00677 -0.01426 0.00062 0.54507 43 A27 -0.01438 -0.06107 0.000001000.00000 44 A28 -0.01398 0.03145 0.000001000.00000 45 A29 -0.00154 0.12181 0.000001000.00000 46 A30 -0.01687 0.01618 0.000001000.00000 47 D1 0.06145 0.11227 0.000001000.00000 48 D2 0.06347 0.16135 0.000001000.00000 49 D3 0.05667 0.19444 0.000001000.00000 50 D4 0.05868 0.24352 0.000001000.00000 51 D5 -0.00809 -0.08110 0.000001000.00000 52 D6 -0.00608 -0.03202 0.000001000.00000 53 D7 0.00003 0.07389 0.000001000.00000 54 D8 0.03743 -0.01457 0.000001000.00000 55 D9 0.08881 0.08706 0.000001000.00000 56 D10 -0.08869 0.07526 0.000001000.00000 57 D11 -0.05129 -0.01320 0.000001000.00000 58 D12 0.00008 0.08843 0.000001000.00000 59 D13 -0.03740 -0.01209 0.000001000.00000 60 D14 0.00000 -0.10055 0.000001000.00000 61 D15 0.05137 0.00109 0.000001000.00000 62 D16 0.06121 0.11336 0.000001000.00000 63 D17 0.05637 0.22203 0.000001000.00000 64 D18 -0.00832 0.01456 0.000001000.00000 65 D19 0.06341 0.05784 0.000001000.00000 66 D20 0.05857 0.16651 0.000001000.00000 67 D21 -0.00612 -0.04096 0.000001000.00000 68 D22 -0.00004 0.10042 0.000001000.00000 69 D23 0.03747 -0.00945 0.000001000.00000 70 D24 0.08869 0.03541 0.000001000.00000 71 D25 -0.08878 0.04812 0.000001000.00000 72 D26 -0.05126 -0.06175 0.000001000.00000 73 D27 -0.00004 -0.01688 0.000001000.00000 74 D28 -0.03748 0.07348 0.000001000.00000 75 D29 0.00004 -0.03639 0.000001000.00000 76 D30 0.05125 0.00848 0.000001000.00000 77 D31 -0.06135 0.08339 0.000001000.00000 78 D32 -0.06351 0.12224 0.000001000.00000 79 D33 0.00834 -0.09997 0.000001000.00000 80 D34 0.00618 -0.06111 0.000001000.00000 81 D35 -0.05642 0.26048 0.000001000.00000 82 D36 -0.05858 0.29934 0.000001000.00000 83 D37 -0.06155 0.16135 0.000001000.00000 84 D38 0.00805 -0.00928 0.000001000.00000 85 D39 -0.05672 0.30594 0.000001000.00000 86 D40 -0.06354 0.11971 0.000001000.00000 87 D41 0.00606 -0.05092 0.000001000.00000 88 D42 -0.05871 0.26430 0.000001000.00000 RFO step: Lambda0=7.144767371D-06 Lambda=-1.03541479D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130252 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62474 -0.00061 0.00000 0.00060 0.00060 2.62534 R2 5.94314 0.00031 0.00000 0.00335 0.00335 5.94649 R3 2.03328 -0.00001 0.00000 0.00008 0.00008 2.03336 R4 2.02984 0.00006 0.00000 0.00019 0.00019 2.03003 R5 2.62674 -0.00015 0.00000 -0.00151 -0.00151 2.62523 R6 2.03301 0.00005 0.00000 0.00007 0.00007 2.03309 R7 5.94951 0.00002 0.00000 -0.00325 -0.00325 5.94626 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R9 2.02992 0.00005 0.00000 0.00011 0.00011 2.03003 R10 2.62326 0.00029 0.00000 0.00227 0.00228 2.62554 R11 2.03002 -0.00007 0.00000 0.00000 0.00000 2.03003 R12 2.03313 0.00006 0.00000 0.00020 0.00020 2.03332 R13 2.62634 0.00011 0.00000 -0.00101 -0.00101 2.62533 R14 2.03312 -0.00005 0.00000 -0.00007 -0.00007 2.03306 R15 2.03026 -0.00009 0.00000 -0.00026 -0.00026 2.03000 R16 2.03344 -0.00002 0.00000 -0.00011 -0.00011 2.03332 A1 1.00703 -0.00024 0.00000 0.00059 0.00059 1.00762 A2 2.07820 0.00012 0.00000 -0.00150 -0.00150 2.07671 A3 2.07440 0.00003 0.00000 0.00071 0.00071 2.07511 A4 2.45231 0.00021 0.00000 0.00145 0.00144 2.45375 A5 1.69499 -0.00009 0.00000 0.00012 0.00012 1.69511 A6 1.98693 -0.00007 0.00000 -0.00043 -0.00043 1.98650 A7 2.10419 -0.00018 0.00000 -0.00084 -0.00084 2.10336 A8 2.06156 0.00025 0.00000 0.00116 0.00116 2.06272 A9 2.06244 -0.00007 0.00000 0.00028 0.00027 2.06271 A10 1.00748 0.00060 0.00000 0.00016 0.00016 1.00763 A11 2.07621 -0.00038 0.00000 0.00060 0.00060 2.07681 A12 2.07497 0.00007 0.00000 -0.00018 -0.00018 2.07478 A13 2.45411 -0.00016 0.00000 0.00021 0.00021 2.45432 A14 1.69479 -0.00002 0.00000 -0.00037 -0.00037 1.69441 A15 1.98698 0.00010 0.00000 -0.00026 -0.00026 1.98671 A16 1.00642 -0.00035 0.00000 0.00137 0.00137 1.00780 A17 1.69396 0.00001 0.00000 0.00031 0.00031 1.69427 A18 2.45163 0.00023 0.00000 0.00300 0.00300 2.45463 A19 2.07587 -0.00011 0.00000 -0.00147 -0.00147 2.07440 A20 2.07694 0.00033 0.00000 0.00028 0.00027 2.07721 A21 1.98831 -0.00017 0.00000 -0.00182 -0.00182 1.98648 A22 2.10258 0.00009 0.00000 0.00056 0.00056 2.10314 A23 2.06254 0.00014 0.00000 0.00039 0.00039 2.06293 A24 2.06384 -0.00022 0.00000 -0.00112 -0.00112 2.06272 A25 1.00822 0.00051 0.00000 -0.00044 -0.00044 1.00777 A26 1.69388 -0.00002 0.00000 0.00028 0.00028 1.69416 A27 2.45548 -0.00014 0.00000 -0.00092 -0.00092 2.45456 A28 2.07504 -0.00002 0.00000 -0.00036 -0.00036 2.07468 A29 2.07674 -0.00030 0.00000 0.00028 0.00028 2.07701 A30 1.98611 0.00011 0.00000 0.00049 0.00049 1.98660 D1 0.76345 -0.00028 0.00000 -0.00010 -0.00010 0.76335 D2 -2.02167 -0.00025 0.00000 -0.00205 -0.00205 -2.02372 D3 3.10005 -0.00010 0.00000 0.00223 0.00223 3.10228 D4 0.31493 -0.00008 0.00000 0.00029 0.00029 0.31521 D5 -0.62534 0.00003 0.00000 -0.00014 -0.00014 -0.62548 D6 2.87273 0.00006 0.00000 -0.00209 -0.00209 2.87064 D7 -3.14071 -0.00016 0.00000 -0.00068 -0.00068 -3.14139 D8 1.05094 -0.00005 0.00000 -0.00016 -0.00016 1.05077 D9 -1.43524 -0.00001 0.00000 -0.00030 -0.00030 -1.43554 D10 1.43446 0.00001 0.00000 0.00178 0.00178 1.43624 D11 -0.65708 0.00012 0.00000 0.00230 0.00230 -0.65478 D12 3.13992 0.00016 0.00000 0.00216 0.00216 -3.14110 D13 -1.05041 -0.00001 0.00000 -0.00004 -0.00004 -1.05045 D14 3.14124 0.00010 0.00000 0.00048 0.00048 -3.14147 D15 0.65506 0.00014 0.00000 0.00034 0.00034 0.65540 D16 -0.76364 -0.00017 0.00000 0.00046 0.00046 -0.76318 D17 -3.10314 -0.00020 0.00000 0.00038 0.00038 -3.10276 D18 0.62474 0.00015 0.00000 0.00019 0.00019 0.62493 D19 2.02131 -0.00013 0.00000 0.00258 0.00258 2.02389 D20 -0.31819 -0.00017 0.00000 0.00251 0.00251 -0.31569 D21 -2.87350 0.00019 0.00000 0.00231 0.00231 -2.87118 D22 3.13987 0.00004 0.00000 0.00194 0.00194 -3.14137 D23 -1.05044 -0.00002 0.00000 -0.00033 -0.00033 -1.05078 D24 1.43429 0.00001 0.00000 0.00135 0.00135 1.43564 D25 -1.43890 0.00017 0.00000 0.00300 0.00300 -1.43590 D26 0.65397 0.00011 0.00000 0.00073 0.00073 0.65470 D27 3.13871 0.00014 0.00000 0.00241 0.00241 3.14111 D28 1.04886 0.00007 0.00000 0.00195 0.00195 1.05081 D29 -3.14146 0.00001 0.00000 -0.00032 -0.00032 3.14140 D30 -0.65672 0.00004 0.00000 0.00136 0.00135 -0.65537 D31 0.76345 -0.00015 0.00000 -0.00027 -0.00027 0.76318 D32 -2.02438 -0.00014 0.00000 0.00048 0.00048 -2.02390 D33 -0.62243 -0.00001 0.00000 -0.00272 -0.00272 -0.62515 D34 2.87293 0.00001 0.00000 -0.00197 -0.00197 2.87096 D35 3.09957 -0.00005 0.00000 0.00344 0.00344 3.10301 D36 0.31175 -0.00003 0.00000 0.00419 0.00419 0.31594 D37 -0.76488 -0.00018 0.00000 0.00192 0.00192 -0.76296 D38 0.62272 0.00014 0.00000 0.00227 0.00227 0.62498 D39 -3.10595 -0.00020 0.00000 0.00318 0.00318 -3.10278 D40 2.02268 -0.00013 0.00000 0.00147 0.00147 2.02415 D41 -2.87291 0.00020 0.00000 0.00182 0.00182 -2.87109 D42 -0.31839 -0.00015 0.00000 0.00273 0.00273 -0.31566 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.004647 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-1.603971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151691 -0.968860 0.585428 2 6 0 1.762459 -1.460284 -0.654358 3 6 0 0.787144 -0.807201 -1.397431 4 6 0 0.496729 -1.292322 1.697981 5 6 0 -0.478941 -0.639362 0.954966 6 6 0 -0.867989 -1.131038 -0.284773 7 1 0 2.882774 -1.514160 1.156355 8 1 0 1.965362 -2.492859 -0.878198 9 1 0 -0.682240 0.393135 1.178716 10 1 0 -0.906114 -2.194404 -0.432315 11 1 0 -1.599564 -0.586525 -0.855784 12 1 0 2.190762 0.094431 0.733364 13 1 0 0.478467 -1.228940 -2.337962 14 1 0 0.744232 0.265782 -1.367943 15 1 0 0.539455 -2.365307 1.668326 16 1 0 0.805510 -0.871010 2.638672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 C 2.412436 1.389213 0.000000 4 C 2.020223 2.676525 3.146626 0.000000 5 C 2.676818 2.878839 2.676736 1.389373 0.000000 6 C 3.146747 2.676613 2.020481 2.412423 1.389265 7 H 1.076008 2.129951 3.378354 2.456783 3.479506 8 H 2.121200 1.075864 2.121142 3.199199 3.573592 9 H 3.199717 3.573777 3.199442 2.121407 1.075846 10 H 3.447887 2.776602 2.392259 2.705528 2.127247 11 H 4.036729 3.479544 2.457326 3.378506 2.130118 12 H 1.074244 2.127523 2.706172 2.392345 2.777566 13 H 3.378391 2.129948 1.075986 4.036482 3.479600 14 H 2.705723 2.127274 1.074246 3.448019 2.776931 15 H 2.392078 2.776629 3.447885 1.074245 2.127181 16 H 2.457151 3.479518 4.036649 1.075988 2.130338 6 7 8 9 10 6 C 0.000000 7 H 4.036318 0.000000 8 H 3.199155 2.436987 0.000000 9 H 2.121181 4.043217 4.423760 0.000000 10 H 1.074230 4.164407 2.921175 3.056288 0.000000 11 H 1.075987 5.000056 4.042686 2.437295 1.801519 12 H 3.448816 1.801490 3.056469 2.922619 4.023458 13 H 2.457258 4.251153 2.437059 4.042944 2.545717 14 H 2.392409 3.756812 3.056323 2.921732 3.106696 15 H 2.705350 2.545135 2.921347 3.056348 2.555694 16 H 3.378572 2.631717 4.042775 2.437814 3.756594 11 12 13 14 15 11 H 0.000000 12 H 4.166012 0.000000 13 H 2.632065 3.757168 0.000000 14 H 2.546000 2.556814 1.801601 0.000000 15 H 3.756407 3.106651 4.164780 4.022872 0.000000 16 H 4.251651 2.545820 5.000197 4.165215 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977869 1.205566 0.256691 2 6 0 -1.412308 -0.001022 -0.277608 3 6 0 -0.976206 -1.206870 0.256863 4 6 0 0.976054 1.206898 -0.256618 5 6 0 1.412467 0.000905 0.277690 6 6 0 0.977880 -1.205524 -0.256838 7 1 0 -1.302159 2.124637 -0.199309 8 1 0 -1.803929 -0.001383 -1.279665 9 1 0 1.804353 0.000974 1.279623 10 1 0 0.823601 -1.277283 -1.317507 11 1 0 1.302449 -2.124888 0.198323 12 1 0 -0.824144 1.278189 1.317396 13 1 0 -1.299510 -2.126514 -0.198630 14 1 0 -0.821995 -1.278625 1.317559 15 1 0 0.821900 1.278411 -1.317337 16 1 0 1.299323 2.126761 0.198464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905022 4.0340749 2.4717306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613026534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000077 -0.000081 -0.008692 Ang= 1.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322406 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007275 -0.000050146 0.000074522 2 6 0.000014311 -0.000006149 -0.000042647 3 6 0.000050477 -0.000004931 -0.000014946 4 6 -0.000044224 -0.000002225 -0.000067106 5 6 0.000021648 0.000003169 0.000007601 6 6 -0.000011937 0.000005695 0.000072311 7 1 0.000012144 0.000027330 0.000003531 8 1 0.000002349 0.000007592 0.000004527 9 1 0.000006289 0.000001744 0.000014914 10 1 -0.000002511 -0.000004763 -0.000013669 11 1 0.000007277 -0.000000777 -0.000014795 12 1 -0.000020412 -0.000001492 -0.000021209 13 1 -0.000026981 0.000021313 -0.000006535 14 1 -0.000014007 -0.000008246 -0.000005061 15 1 0.000012582 -0.000003552 0.000015582 16 1 0.000000269 0.000015437 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074522 RMS 0.000025088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048103 RMS 0.000015228 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10816 0.00759 0.00871 0.01564 0.01680 Eigenvalues --- 0.01836 0.02620 0.02739 0.03023 0.03238 Eigenvalues --- 0.03541 0.04131 0.05043 0.06099 0.07436 Eigenvalues --- 0.07586 0.08850 0.10147 0.11005 0.11810 Eigenvalues --- 0.12285 0.12514 0.14957 0.15153 0.15620 Eigenvalues --- 0.16348 0.21939 0.29991 0.34439 0.34442 Eigenvalues --- 0.34445 0.34447 0.34466 0.34479 0.34483 Eigenvalues --- 0.34539 0.34618 0.34711 0.38224 0.40199 Eigenvalues --- 0.46787 0.553671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D36 D42 D35 D4 1 0.30533 0.29302 0.25992 0.25047 0.24813 A16 D17 D3 A10 A1 1 0.23084 0.22637 0.21069 -0.20175 0.19064 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02955 0.13310 0.00006 -0.10816 2 R2 -0.65789 0.07832 0.00000 0.00759 3 R3 0.00178 0.00277 -0.00001 0.00871 4 R4 0.00131 0.00366 -0.00001 0.01564 5 R5 -0.02957 -0.11555 0.00001 0.01680 6 R6 0.00000 0.00023 -0.00001 0.01836 7 R7 0.65787 -0.02296 0.00001 0.02620 8 R8 -0.00178 -0.00281 -0.00002 0.02739 9 R9 -0.00131 -0.00056 0.00000 0.03023 10 R10 -0.02955 0.14422 0.00002 0.03238 11 R11 -0.00131 0.01261 0.00000 0.03541 12 R12 -0.00178 0.00281 0.00000 0.04131 13 R13 0.02956 -0.09795 0.00000 0.05043 14 R14 0.00000 0.00536 -0.00001 0.06099 15 R15 0.00131 -0.00207 0.00002 0.07436 16 R16 0.00178 -0.00105 0.00005 0.07586 17 A1 0.07370 0.19064 0.00000 0.08850 18 A2 -0.00133 -0.11899 -0.00001 0.10147 19 A3 -0.01411 -0.02205 0.00000 0.11005 20 A4 -0.01431 0.02230 -0.00003 0.11810 21 A5 0.00672 0.02403 -0.00002 0.12285 22 A6 -0.01688 -0.00825 -0.00003 0.12514 23 A7 0.00000 0.00704 -0.00001 0.14957 24 A8 0.01051 -0.02514 -0.00002 0.15153 25 A9 -0.01051 0.00584 -0.00002 0.15620 26 A10 -0.07369 -0.20175 0.00000 0.16348 27 A11 0.00137 0.10473 -0.00006 0.21939 28 A12 0.01408 0.00411 0.00000 0.29991 29 A13 0.01430 -0.03991 0.00000 0.34439 30 A14 -0.00672 0.02333 0.00000 0.34442 31 A15 0.01688 0.01129 0.00000 0.34445 32 A16 -0.07367 0.23084 0.00000 0.34447 33 A17 -0.00675 -0.00301 0.00001 0.34466 34 A18 0.01432 0.08794 -0.00001 0.34479 35 A19 0.01409 -0.04733 0.00000 0.34483 36 A20 0.00137 -0.10263 0.00000 0.34539 37 A21 0.01689 -0.04171 -0.00001 0.34618 38 A22 0.00000 -0.00083 0.00000 0.34711 39 A23 -0.01051 -0.01361 -0.00002 0.38224 40 A24 0.01051 0.00086 0.00001 0.40199 41 A25 0.07366 -0.18668 0.00001 0.46787 42 A26 0.00673 -0.01021 -0.00008 0.55367 43 A27 -0.01432 -0.05692 0.000001000.00000 44 A28 -0.01407 0.03012 0.000001000.00000 45 A29 -0.00137 0.11720 0.000001000.00000 46 A30 -0.01689 0.01431 0.000001000.00000 47 D1 0.06133 0.11273 0.000001000.00000 48 D2 0.06342 0.15017 0.000001000.00000 49 D3 0.05653 0.21069 0.000001000.00000 50 D4 0.05862 0.24813 0.000001000.00000 51 D5 -0.00823 -0.06555 0.000001000.00000 52 D6 -0.00614 -0.02810 0.000001000.00000 53 D7 -0.00002 0.05411 0.000001000.00000 54 D8 0.03743 -0.02963 0.000001000.00000 55 D9 0.08877 0.06018 0.000001000.00000 56 D10 -0.08878 0.04251 0.000001000.00000 57 D11 -0.05133 -0.04124 0.000001000.00000 58 D12 0.00002 0.04857 0.000001000.00000 59 D13 -0.03744 -0.02965 0.000001000.00000 60 D14 0.00001 -0.11340 0.000001000.00000 61 D15 0.05136 -0.02359 0.000001000.00000 62 D16 0.06134 0.11055 0.000001000.00000 63 D17 0.05655 0.22637 0.000001000.00000 64 D18 -0.00821 0.00261 0.000001000.00000 65 D19 0.06342 0.06696 0.000001000.00000 66 D20 0.05863 0.18278 0.000001000.00000 67 D21 -0.00614 -0.04097 0.000001000.00000 68 D22 0.00001 0.10897 0.000001000.00000 69 D23 0.03745 0.00366 0.000001000.00000 70 D24 0.08880 0.05510 0.000001000.00000 71 D25 -0.08879 0.06934 0.000001000.00000 72 D26 -0.05135 -0.03597 0.000001000.00000 73 D27 0.00000 0.01546 0.000001000.00000 74 D28 -0.03743 0.07527 0.000001000.00000 75 D29 0.00001 -0.03004 0.000001000.00000 76 D30 0.05136 0.02139 0.000001000.00000 77 D31 -0.06133 0.07329 0.000001000.00000 78 D32 -0.06342 0.11584 0.000001000.00000 79 D33 0.00819 -0.11402 0.000001000.00000 80 D34 0.00611 -0.07147 0.000001000.00000 81 D35 -0.05657 0.25047 0.000001000.00000 82 D36 -0.05865 0.29302 0.000001000.00000 83 D37 -0.06133 0.16735 0.000001000.00000 84 D38 0.00821 0.00457 0.000001000.00000 85 D39 -0.05655 0.30533 0.000001000.00000 86 D40 -0.06342 0.12194 0.000001000.00000 87 D41 0.00612 -0.04085 0.000001000.00000 88 D42 -0.05864 0.25992 0.000001000.00000 RFO step: Lambda0=3.049790973D-08 Lambda=-1.33734967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019127 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00005 0.00000 -0.00001 -0.00001 2.62532 R2 5.94649 0.00000 0.00000 -0.00014 -0.00014 5.94635 R3 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.62523 0.00002 0.00000 0.00010 0.00010 2.62533 R6 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R7 5.94626 0.00000 0.00000 0.00017 0.00017 5.94643 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.62554 -0.00005 0.00000 -0.00022 -0.00022 2.62532 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R13 2.62533 -0.00003 0.00000 0.00002 0.00002 2.62535 R14 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00762 0.00003 0.00000 0.00011 0.00011 1.00774 A2 2.07671 -0.00001 0.00000 0.00028 0.00028 2.07699 A3 2.07511 -0.00002 0.00000 -0.00022 -0.00022 2.07489 A4 2.45375 0.00001 0.00000 0.00036 0.00036 2.45411 A5 1.69511 -0.00003 0.00000 -0.00048 -0.00048 1.69463 A6 1.98650 0.00001 0.00000 -0.00002 -0.00002 1.98648 A7 2.10336 0.00000 0.00000 -0.00011 -0.00011 2.10324 A8 2.06272 -0.00001 0.00000 0.00008 0.00008 2.06280 A9 2.06271 0.00001 0.00000 0.00008 0.00008 2.06279 A10 1.00763 -0.00002 0.00000 0.00014 0.00014 1.00777 A11 2.07681 0.00002 0.00000 0.00019 0.00019 2.07700 A12 2.07478 0.00000 0.00000 -0.00001 -0.00001 2.07477 A13 2.45432 0.00002 0.00000 -0.00005 -0.00005 2.45427 A14 1.69441 -0.00001 0.00000 -0.00003 -0.00003 1.69439 A15 1.98671 -0.00001 0.00000 -0.00014 -0.00014 1.98658 A16 1.00780 0.00004 0.00000 -0.00001 -0.00001 1.00779 A17 1.69427 0.00001 0.00000 0.00010 0.00010 1.69438 A18 2.45463 -0.00002 0.00000 -0.00035 -0.00035 2.45428 A19 2.07440 0.00002 0.00000 0.00031 0.00031 2.07470 A20 2.07721 -0.00003 0.00000 -0.00015 -0.00015 2.07706 A21 1.98648 0.00000 0.00000 0.00008 0.00008 1.98656 A22 2.10314 -0.00001 0.00000 -0.00004 -0.00004 2.10310 A23 2.06293 -0.00001 0.00000 -0.00008 -0.00008 2.06285 A24 2.06272 0.00002 0.00000 0.00013 0.00013 2.06285 A25 1.00777 -0.00002 0.00000 0.00007 0.00007 1.00784 A26 1.69416 0.00001 0.00000 0.00005 0.00005 1.69422 A27 2.45456 0.00000 0.00000 0.00000 0.00000 2.45456 A28 2.07468 0.00000 0.00000 0.00005 0.00005 2.07474 A29 2.07701 0.00002 0.00000 0.00001 0.00001 2.07702 A30 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 D1 0.76335 0.00000 0.00000 -0.00016 -0.00016 0.76319 D2 -2.02372 0.00000 0.00000 -0.00031 -0.00031 -2.02403 D3 3.10228 0.00003 0.00000 0.00019 0.00019 3.10247 D4 0.31521 0.00002 0.00000 0.00004 0.00004 0.31525 D5 -0.62548 0.00000 0.00000 0.00025 0.00025 -0.62522 D6 2.87064 0.00000 0.00000 0.00010 0.00010 2.87075 D7 -3.14139 0.00002 0.00000 -0.00011 -0.00011 -3.14150 D8 1.05077 0.00001 0.00000 -0.00012 -0.00012 1.05066 D9 -1.43554 0.00001 0.00000 -0.00002 -0.00002 -1.43556 D10 1.43624 -0.00001 0.00000 -0.00053 -0.00053 1.43571 D11 -0.65478 -0.00002 0.00000 -0.00054 -0.00054 -0.65532 D12 -3.14110 -0.00001 0.00000 -0.00044 -0.00044 -3.14154 D13 -1.05045 0.00000 0.00000 -0.00008 -0.00008 -1.05053 D14 -3.14147 -0.00001 0.00000 -0.00010 -0.00010 -3.14157 D15 0.65540 0.00000 0.00000 0.00000 0.00000 0.65540 D16 -0.76318 0.00002 0.00000 0.00003 0.00003 -0.76316 D17 -3.10276 0.00001 0.00000 0.00013 0.00013 -3.10263 D18 0.62493 0.00000 0.00000 0.00010 0.00010 0.62503 D19 2.02389 0.00002 0.00000 0.00018 0.00018 2.02406 D20 -0.31569 0.00001 0.00000 0.00027 0.00027 -0.31541 D21 -2.87118 0.00000 0.00000 0.00024 0.00024 -2.87094 D22 -3.14137 -0.00001 0.00000 -0.00022 -0.00022 3.14159 D23 -1.05078 0.00000 0.00000 0.00008 0.00008 -1.05069 D24 1.43564 -0.00001 0.00000 -0.00013 -0.00013 1.43551 D25 -1.43590 0.00000 0.00000 0.00027 0.00027 -1.43563 D26 0.65470 0.00002 0.00000 0.00058 0.00058 0.65528 D27 3.14111 0.00001 0.00000 0.00037 0.00037 3.14148 D28 1.05081 -0.00002 0.00000 -0.00019 -0.00019 1.05061 D29 3.14140 0.00000 0.00000 0.00011 0.00011 3.14151 D30 -0.65537 -0.00001 0.00000 -0.00010 -0.00010 -0.65547 D31 0.76318 0.00001 0.00000 -0.00004 -0.00004 0.76314 D32 -2.02390 0.00001 0.00000 -0.00012 -0.00012 -2.02402 D33 -0.62515 0.00000 0.00000 0.00006 0.00006 -0.62509 D34 2.87096 -0.00001 0.00000 -0.00002 -0.00002 2.87094 D35 3.10301 0.00000 0.00000 -0.00041 -0.00041 3.10261 D36 0.31594 0.00000 0.00000 -0.00049 -0.00049 0.31545 D37 -0.76296 0.00001 0.00000 -0.00016 -0.00016 -0.76312 D38 0.62498 0.00000 0.00000 -0.00008 -0.00008 0.62490 D39 -3.10278 0.00001 0.00000 -0.00017 -0.00017 -3.10294 D40 2.02415 0.00000 0.00000 -0.00012 -0.00012 2.02403 D41 -2.87109 -0.00001 0.00000 -0.00004 -0.00004 -2.87113 D42 -0.31566 0.00001 0.00000 -0.00013 -0.00013 -0.31579 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-5.162235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 6.0196 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 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) 1.3892 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5481 6.0196 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 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) 1.3894 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 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) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7326 28.1509 112.6751 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9865 121.8691 109.7837 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.895 121.6515 109.7347 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5895 145.4516 108.1906 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1229 96.0043 109.611 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8179 116.4789 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5134 125.2858 125.2858 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1854 118.9809 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1846 115.7286 118.981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7332 112.675 28.1504 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9925 109.7837 121.869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8763 109.7347 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6221 108.1907 145.4516 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0827 109.6108 96.0047 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8304 106.656 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7427 112.6751 28.1509 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0747 109.611 96.0043 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6399 108.1906 145.4516 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8542 109.7347 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0154 109.7837 121.8691 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8172 106.6559 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.501 125.2858 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1972 115.7286 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1852 118.981 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.741 28.1504 112.675 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0685 96.0047 109.6108 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6357 145.4516 108.1907 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8707 121.6516 109.7347 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0039 121.869 109.7837 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8237 116.4789 106.656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7365 26.2096 118.5891 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9506 -152.9676 -60.6117 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7474 179.5641 -120.7581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0603 0.3869 60.0411 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8371 -0.7188 -3.8446 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4757 -179.8959 176.9546 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9884 -179.9975 179.9999 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.205 22.8089 57.4968 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2505 -137.8094 -58.4388 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2904 137.8119 58.4387 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5163 -19.3817 -64.0644 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9718 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1863 -22.8052 -57.4969 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -179.9929 -179.9988 -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5516 19.3829 64.0644 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7271 -118.5876 -26.2081 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7749 120.7596 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8061 3.8459 0.7186 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9602 60.6134 152.9688 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0876 -60.0394 -0.3871 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5066 -176.9531 179.8956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0125 179.9999 -179.9975 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.205 -57.4969 -22.8052 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.256 58.4387 137.8119 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.271 -58.4388 -137.8094 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5114 64.0644 19.3829 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9725 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2067 57.4968 22.8089 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9892 -180.0 -179.9988 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5498 -64.0644 -19.3817 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7269 118.5891 26.2096 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9607 -60.6117 -152.9676 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8184 -3.8446 -0.7188 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.494 176.9546 -179.8959 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7896 -120.7581 179.5641 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.102 60.0411 0.3869 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7146 -26.2081 -118.5876 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8089 0.7186 3.8459 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.776 -179.564 120.7596 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9754 152.9688 60.6134 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5012 179.8956 -176.9531 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.086 -0.3871 -60.0394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151691 -0.968860 0.585428 2 6 0 1.762459 -1.460284 -0.654358 3 6 0 0.787144 -0.807201 -1.397431 4 6 0 0.496729 -1.292322 1.697981 5 6 0 -0.478941 -0.639362 0.954966 6 6 0 -0.867989 -1.131038 -0.284773 7 1 0 2.882774 -1.514160 1.156355 8 1 0 1.965362 -2.492859 -0.878198 9 1 0 -0.682240 0.393135 1.178716 10 1 0 -0.906114 -2.194404 -0.432315 11 1 0 -1.599564 -0.586525 -0.855784 12 1 0 2.190762 0.094431 0.733364 13 1 0 0.478467 -1.228940 -2.337962 14 1 0 0.744232 0.265782 -1.367943 15 1 0 0.539455 -2.365307 1.668326 16 1 0 0.805510 -0.871010 2.638672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 C 2.412436 1.389213 0.000000 4 C 2.020223 2.676525 3.146626 0.000000 5 C 2.676818 2.878839 2.676736 1.389373 0.000000 6 C 3.146747 2.676613 2.020481 2.412423 1.389265 7 H 1.076008 2.129951 3.378354 2.456783 3.479506 8 H 2.121200 1.075864 2.121142 3.199199 3.573592 9 H 3.199717 3.573777 3.199442 2.121407 1.075846 10 H 3.447887 2.776602 2.392259 2.705528 2.127247 11 H 4.036729 3.479544 2.457326 3.378506 2.130118 12 H 1.074244 2.127523 2.706172 2.392345 2.777566 13 H 3.378391 2.129948 1.075986 4.036482 3.479600 14 H 2.705723 2.127274 1.074246 3.448019 2.776931 15 H 2.392078 2.776629 3.447885 1.074245 2.127181 16 H 2.457151 3.479518 4.036649 1.075988 2.130338 6 7 8 9 10 6 C 0.000000 7 H 4.036318 0.000000 8 H 3.199155 2.436987 0.000000 9 H 2.121181 4.043217 4.423760 0.000000 10 H 1.074230 4.164407 2.921175 3.056288 0.000000 11 H 1.075987 5.000056 4.042686 2.437295 1.801519 12 H 3.448816 1.801490 3.056469 2.922619 4.023458 13 H 2.457258 4.251153 2.437059 4.042944 2.545717 14 H 2.392409 3.756812 3.056323 2.921732 3.106696 15 H 2.705350 2.545135 2.921347 3.056348 2.555694 16 H 3.378572 2.631717 4.042775 2.437814 3.756594 11 12 13 14 15 11 H 0.000000 12 H 4.166012 0.000000 13 H 2.632065 3.757168 0.000000 14 H 2.546000 2.556814 1.801601 0.000000 15 H 3.756407 3.106651 4.164780 4.022872 0.000000 16 H 4.251651 2.545820 5.000197 4.165215 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977869 1.205566 0.256691 2 6 0 -1.412308 -0.001022 -0.277608 3 6 0 -0.976206 -1.206870 0.256863 4 6 0 0.976054 1.206898 -0.256618 5 6 0 1.412467 0.000905 0.277690 6 6 0 0.977880 -1.205524 -0.256838 7 1 0 -1.302159 2.124637 -0.199309 8 1 0 -1.803929 -0.001383 -1.279665 9 1 0 1.804353 0.000974 1.279623 10 1 0 0.823601 -1.277283 -1.317507 11 1 0 1.302449 -2.124888 0.198323 12 1 0 -0.824144 1.278189 1.317396 13 1 0 -1.299510 -2.126514 -0.198630 14 1 0 -0.821995 -1.278625 1.317559 15 1 0 0.821900 1.278411 -1.317337 16 1 0 1.299323 2.126761 0.198464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905022 4.0340749 2.4717306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57356 0.88000 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12131 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29576 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48848 1.61268 1.62738 1.67693 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00068 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373155 0.438385 -0.112827 0.093416 -0.055804 -0.018443 2 C 0.438385 5.303837 0.438482 -0.055863 -0.052698 -0.055833 3 C -0.112827 0.438482 5.373192 -0.018446 -0.055809 0.093218 4 C 0.093416 -0.055863 -0.018446 5.373176 0.438377 -0.112831 5 C -0.055804 -0.052698 -0.055809 0.438377 5.303773 0.438522 6 C -0.018443 -0.055833 0.093218 -0.112831 0.438522 5.373164 7 H 0.387634 -0.044519 0.003388 -0.010564 0.001085 0.000187 8 H -0.042389 0.407710 -0.042397 0.000219 0.000010 0.000216 9 H 0.000217 0.000010 0.000216 -0.042361 0.407681 -0.042393 10 H 0.000461 -0.006394 -0.021006 0.000555 -0.049737 0.397087 11 H 0.000187 0.001083 -0.010535 0.003385 -0.044487 0.387650 12 H 0.397074 -0.049679 0.000554 -0.020998 -0.006379 0.000460 13 H 0.003386 -0.044512 0.387648 0.000187 0.001083 -0.010542 14 H 0.000556 -0.049728 0.397088 0.000461 -0.006387 -0.020993 15 H -0.021023 -0.006389 0.000461 0.397079 -0.049758 0.000555 16 H -0.010553 0.001084 0.000187 0.387639 -0.044450 0.003383 7 8 9 10 11 12 1 C 0.387634 -0.042389 0.000217 0.000461 0.000187 0.397074 2 C -0.044519 0.407710 0.000010 -0.006394 0.001083 -0.049679 3 C 0.003388 -0.042397 0.000216 -0.021006 -0.010535 0.000554 4 C -0.010564 0.000219 -0.042361 0.000555 0.003385 -0.020998 5 C 0.001085 0.000010 0.407681 -0.049737 -0.044487 -0.006379 6 C 0.000187 0.000216 -0.042393 0.397087 0.387650 0.000460 7 H 0.471820 -0.002382 -0.000016 -0.000011 0.000000 -0.024076 8 H -0.002382 0.468753 0.000004 0.000398 -0.000016 0.002273 9 H -0.000016 0.000004 0.468751 0.002275 -0.002379 0.000397 10 H -0.000011 0.000398 0.002275 0.474403 -0.024073 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024073 0.471731 -0.000011 12 H -0.024076 0.002273 0.000397 -0.000005 -0.000011 0.474340 13 H -0.000062 -0.002380 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000398 0.000958 -0.000562 0.001852 15 H -0.000564 0.000398 0.002275 0.001857 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000556 -0.021023 -0.010553 2 C -0.044512 -0.049728 -0.006389 0.001084 3 C 0.387648 0.397088 0.000461 0.000187 4 C 0.000187 0.000461 0.397079 0.387639 5 C 0.001083 -0.006387 -0.049758 -0.044450 6 C -0.010542 -0.020993 0.000555 0.003383 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002380 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002376 10 H -0.000562 0.000958 0.001857 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001852 0.000959 -0.000563 13 H 0.471757 -0.024062 -0.000011 0.000000 14 H -0.024062 0.474361 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474454 -0.024077 16 H 0.000000 -0.000011 -0.024077 0.471727 Mulliken charges: 1 1 C -0.433433 2 C -0.224975 3 C -0.433414 4 C -0.433429 5 C -0.225021 6 C -0.433407 7 H 0.218415 8 H 0.207325 9 H 0.207318 10 H 0.223836 11 H 0.218423 12 H 0.223845 13 H 0.218421 14 H 0.223841 15 H 0.223832 16 H 0.218423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008828 2 C -0.017650 3 C 0.008848 4 C 0.008825 5 C -0.017704 6 C 0.008852 Electronic spatial extent (au): = 569.8758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6424 ZZ= -36.8761 XY= -0.0058 XZ= 2.0248 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3221 ZZ= 2.0884 XY= -0.0058 XZ= 2.0248 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0006 ZZZ= 0.0009 XYY= 0.0025 XXY= -0.0021 XXZ= 0.0015 XZZ= -0.0025 YZZ= 0.0004 YYZ= 0.0002 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6156 YYYY= -308.2430 ZZZZ= -86.4962 XXXY= -0.0398 XXXZ= 13.2324 YYYX= -0.0069 YYYZ= 0.0096 ZZZX= 2.6519 ZZZY= 0.0041 XXYY= -111.4751 XXZZ= -73.4581 YYZZ= -68.8251 XXYZ= 0.0033 YYXZ= 4.0264 ZZXY= -0.0040 N-N= 2.317613026534D+02 E-N=-1.001863482842D+03 KE= 2.312267490013D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|FV611|11-Mar-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,2.1516908213,-0.9688604115,0.5854275036|C,1.7624593647,-1.460284319 ,-0.6543582808|C,0.7871441602,-0.8072009279,-1.3974305445|C,0.49672886 72,-1.2923220614,1.6979809528|C,-0.478941062,-0.6393624072,0.954966441 4|C,-0.8679892965,-1.1310376111,-0.2847732848|H,2.8827744691,-1.514159 6942,1.1563551496|H,1.9653623436,-2.492858633,-0.8781982204|H,-0.68223 99911,0.3931350803,1.1787163882|H,-0.90611409,-2.1944035285,-0.4323154 241|H,-1.5995635712,-0.5865247404,-0.8557835868|H,2.1907616356,0.09443 08361,0.733363929|H,0.4784672347,-1.2289403984,-2.3379624058|H,0.74423 2336,0.265782468,-1.3679429549|H,0.5394549752,-2.3653073712,1.66832587 86|H,0.8055103232,-0.8710098005,2.6386724588||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6193224|RMSD=3.274e-009|RMSF=2.509e-005|Dipole=0.00 00203,-0.0000596,-0.000056|Quadrupole=-2.1560918,1.7912029,0.3648889,- 0.8043898,3.1178932,0.498538|PG=C01 [X(C6H10)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:25:59 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1516908213,-0.9688604115,0.5854275036 C,0,1.7624593647,-1.460284319,-0.6543582808 C,0,0.7871441602,-0.8072009279,-1.3974305445 C,0,0.4967288672,-1.2923220614,1.6979809528 C,0,-0.478941062,-0.6393624072,0.9549664414 C,0,-0.8679892965,-1.1310376111,-0.2847732848 H,0,2.8827744691,-1.5141596942,1.1563551496 H,0,1.9653623436,-2.492858633,-0.8781982204 H,0,-0.6822399911,0.3931350803,1.1787163882 H,0,-0.90611409,-2.1944035285,-0.4323154241 H,0,-1.5995635712,-0.5865247404,-0.8557835868 H,0,2.1907616356,0.0944308361,0.733363929 H,0,0.4784672347,-1.2289403984,-2.3379624058 H,0,0.744232336,0.265782468,-1.3679429549 H,0,0.5394549752,-2.3653073712,1.6683258786 H,0,0.8055103232,-0.8710098005,2.6386724588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7326 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9865 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.895 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.5895 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.1229 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8179 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5134 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1854 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1846 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7332 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9925 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8763 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6221 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0827 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8304 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7427 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0747 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6399 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8542 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0154 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8172 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.501 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1972 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1852 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.741 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0685 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6357 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8707 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0039 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8237 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7365 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9506 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7474 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0603 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8371 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4757 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9884 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.205 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2505 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2904 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5163 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9718 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1863 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -179.9929 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5516 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7271 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7749 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8061 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9602 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0876 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5066 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9875 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.205 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.256 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.271 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5114 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9725 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2067 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9892 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5498 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7269 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9607 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8184 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.494 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7896 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.102 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7146 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8089 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.776 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9754 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5012 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.086 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 2.151691 -0.968860 0.585428 2 6 0 1.762459 -1.460284 -0.654358 3 6 0 0.787144 -0.807201 -1.397431 4 6 0 0.496729 -1.292322 1.697981 5 6 0 -0.478941 -0.639362 0.954966 6 6 0 -0.867989 -1.131038 -0.284773 7 1 0 2.882774 -1.514160 1.156355 8 1 0 1.965362 -2.492859 -0.878198 9 1 0 -0.682240 0.393135 1.178716 10 1 0 -0.906114 -2.194404 -0.432315 11 1 0 -1.599564 -0.586525 -0.855784 12 1 0 2.190762 0.094431 0.733364 13 1 0 0.478467 -1.228940 -2.337962 14 1 0 0.744232 0.265782 -1.367943 15 1 0 0.539455 -2.365307 1.668326 16 1 0 0.805510 -0.871010 2.638672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 C 2.412436 1.389213 0.000000 4 C 2.020223 2.676525 3.146626 0.000000 5 C 2.676818 2.878839 2.676736 1.389373 0.000000 6 C 3.146747 2.676613 2.020481 2.412423 1.389265 7 H 1.076008 2.129951 3.378354 2.456783 3.479506 8 H 2.121200 1.075864 2.121142 3.199199 3.573592 9 H 3.199717 3.573777 3.199442 2.121407 1.075846 10 H 3.447887 2.776602 2.392259 2.705528 2.127247 11 H 4.036729 3.479544 2.457326 3.378506 2.130118 12 H 1.074244 2.127523 2.706172 2.392345 2.777566 13 H 3.378391 2.129948 1.075986 4.036482 3.479600 14 H 2.705723 2.127274 1.074246 3.448019 2.776931 15 H 2.392078 2.776629 3.447885 1.074245 2.127181 16 H 2.457151 3.479518 4.036649 1.075988 2.130338 6 7 8 9 10 6 C 0.000000 7 H 4.036318 0.000000 8 H 3.199155 2.436987 0.000000 9 H 2.121181 4.043217 4.423760 0.000000 10 H 1.074230 4.164407 2.921175 3.056288 0.000000 11 H 1.075987 5.000056 4.042686 2.437295 1.801519 12 H 3.448816 1.801490 3.056469 2.922619 4.023458 13 H 2.457258 4.251153 2.437059 4.042944 2.545717 14 H 2.392409 3.756812 3.056323 2.921732 3.106696 15 H 2.705350 2.545135 2.921347 3.056348 2.555694 16 H 3.378572 2.631717 4.042775 2.437814 3.756594 11 12 13 14 15 11 H 0.000000 12 H 4.166012 0.000000 13 H 2.632065 3.757168 0.000000 14 H 2.546000 2.556814 1.801601 0.000000 15 H 3.756407 3.106651 4.164780 4.022872 0.000000 16 H 4.251651 2.545820 5.000197 4.165215 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977869 1.205566 0.256691 2 6 0 -1.412308 -0.001022 -0.277608 3 6 0 -0.976206 -1.206870 0.256863 4 6 0 0.976054 1.206898 -0.256618 5 6 0 1.412467 0.000905 0.277690 6 6 0 0.977880 -1.205524 -0.256838 7 1 0 -1.302159 2.124637 -0.199309 8 1 0 -1.803929 -0.001383 -1.279665 9 1 0 1.804353 0.000974 1.279623 10 1 0 0.823601 -1.277283 -1.317507 11 1 0 1.302449 -2.124888 0.198323 12 1 0 -0.824144 1.278189 1.317396 13 1 0 -1.299510 -2.126514 -0.198630 14 1 0 -0.821995 -1.278625 1.317559 15 1 0 0.821900 1.278411 -1.317337 16 1 0 1.299323 2.126761 0.198464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905022 4.0340749 2.4717306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613026534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\boatTS_QST2optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322406 A.U. after 1 cycles NFock= 1 Conv=0.86D-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 canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-10 6.31D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.57D-11 2.87D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.46D-12 5.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-14 7.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33714 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34111 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57356 0.88000 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12131 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29576 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48848 1.61268 1.62738 1.67693 Alpha virt. eigenvalues -- 1.77724 1.95847 2.00068 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373155 0.438385 -0.112827 0.093416 -0.055804 -0.018443 2 C 0.438385 5.303837 0.438482 -0.055863 -0.052698 -0.055833 3 C -0.112827 0.438482 5.373192 -0.018446 -0.055809 0.093218 4 C 0.093416 -0.055863 -0.018446 5.373176 0.438377 -0.112831 5 C -0.055804 -0.052698 -0.055809 0.438377 5.303773 0.438522 6 C -0.018443 -0.055833 0.093218 -0.112831 0.438522 5.373164 7 H 0.387634 -0.044519 0.003388 -0.010564 0.001085 0.000187 8 H -0.042389 0.407710 -0.042397 0.000219 0.000010 0.000216 9 H 0.000217 0.000010 0.000216 -0.042361 0.407681 -0.042393 10 H 0.000461 -0.006394 -0.021006 0.000555 -0.049737 0.397087 11 H 0.000187 0.001083 -0.010535 0.003385 -0.044487 0.387650 12 H 0.397074 -0.049679 0.000554 -0.020998 -0.006379 0.000460 13 H 0.003386 -0.044512 0.387648 0.000187 0.001083 -0.010542 14 H 0.000556 -0.049728 0.397088 0.000461 -0.006387 -0.020993 15 H -0.021023 -0.006389 0.000461 0.397079 -0.049758 0.000555 16 H -0.010553 0.001084 0.000187 0.387639 -0.044450 0.003383 7 8 9 10 11 12 1 C 0.387634 -0.042389 0.000217 0.000461 0.000187 0.397074 2 C -0.044519 0.407710 0.000010 -0.006394 0.001083 -0.049679 3 C 0.003388 -0.042397 0.000216 -0.021006 -0.010535 0.000554 4 C -0.010564 0.000219 -0.042361 0.000555 0.003385 -0.020998 5 C 0.001085 0.000010 0.407681 -0.049737 -0.044487 -0.006379 6 C 0.000187 0.000216 -0.042393 0.397087 0.387650 0.000460 7 H 0.471820 -0.002382 -0.000016 -0.000011 0.000000 -0.024076 8 H -0.002382 0.468753 0.000004 0.000398 -0.000016 0.002273 9 H -0.000016 0.000004 0.468751 0.002275 -0.002379 0.000397 10 H -0.000011 0.000398 0.002275 0.474403 -0.024073 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024073 0.471731 -0.000011 12 H -0.024076 0.002273 0.000397 -0.000005 -0.000011 0.474340 13 H -0.000062 -0.002380 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000398 0.000958 -0.000562 0.001852 15 H -0.000564 0.000398 0.002275 0.001857 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000556 -0.021023 -0.010553 2 C -0.044512 -0.049728 -0.006389 0.001084 3 C 0.387648 0.397088 0.000461 0.000187 4 C 0.000187 0.000461 0.397079 0.387639 5 C 0.001083 -0.006387 -0.049758 -0.044450 6 C -0.010542 -0.020993 0.000555 0.003383 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002380 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002376 10 H -0.000562 0.000958 0.001857 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001852 0.000959 -0.000563 13 H 0.471757 -0.024062 -0.000011 0.000000 14 H -0.024062 0.474361 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474454 -0.024077 16 H 0.000000 -0.000011 -0.024077 0.471727 Mulliken charges: 1 1 C -0.433433 2 C -0.224975 3 C -0.433414 4 C -0.433429 5 C -0.225021 6 C -0.433407 7 H 0.218415 8 H 0.207325 9 H 0.207318 10 H 0.223836 11 H 0.218423 12 H 0.223845 13 H 0.218421 14 H 0.223841 15 H 0.223832 16 H 0.218423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008828 2 C -0.017650 3 C 0.008848 4 C 0.008825 5 C -0.017704 6 C 0.008852 APT charges: 1 1 C 0.084260 2 C -0.212555 3 C 0.084242 4 C 0.084271 5 C -0.212546 6 C 0.084224 7 H 0.017978 8 H 0.027425 9 H 0.027446 10 H -0.009730 11 H 0.018073 12 H -0.009702 13 H 0.018047 14 H -0.009704 15 H -0.009769 16 H 0.018039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185129 3 C 0.092585 4 C 0.092541 5 C -0.185100 6 C 0.092567 Electronic spatial extent (au): = 569.8758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6424 ZZ= -36.8761 XY= -0.0058 XZ= 2.0248 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3221 ZZ= 2.0884 XY= -0.0058 XZ= 2.0248 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0006 ZZZ= 0.0009 XYY= 0.0025 XXY= -0.0021 XXZ= 0.0015 XZZ= -0.0025 YZZ= 0.0004 YYZ= 0.0002 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6156 YYYY= -308.2430 ZZZZ= -86.4962 XXXY= -0.0398 XXXZ= 13.2324 YYYX= -0.0069 YYYZ= 0.0096 ZZZX= 2.6519 ZZZY= 0.0041 XXYY= -111.4751 XXZZ= -73.4581 YYZZ= -68.8251 XXYZ= 0.0033 YYXZ= 4.0264 ZZXY= -0.0040 N-N= 2.317613026534D+02 E-N=-1.001863483245D+03 KE= 2.312267491353D+02 Exact polarizability: 64.160 -0.006 70.938 5.804 0.004 49.765 Approx polarizability: 63.867 -0.005 69.189 7.399 0.006 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9452 -1.4995 0.0006 0.0006 0.0009 0.5070 Low frequencies --- 2.7262 209.5760 396.0473 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0506189 2.5586036 0.4526736 Diagonal vibrational hyperpolarizability: 0.0041826 0.0445990 0.0040028 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9452 209.5760 396.0473 Red. masses -- 9.8863 2.2190 6.7664 Frc consts -- 3.8970 0.0574 0.6253 IR Inten -- 5.8643 1.5765 0.0000 Raman Activ -- 0.0001 0.0000 16.9095 Depolar (P) -- 0.2430 0.6747 0.3844 Depolar (U) -- 0.3910 0.8057 0.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 5 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 6 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 14 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2231 422.0003 497.0487 Red. masses -- 4.3766 1.9980 1.8039 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0001 6.3604 0.0000 Raman Activ -- 17.2144 0.0002 3.8803 Depolar (P) -- 0.7500 0.5724 0.5422 Depolar (U) -- 0.8571 0.7280 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 6 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 9 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 14 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0900 574.8384 876.1767 Red. masses -- 1.5775 2.6368 1.6013 Frc consts -- 0.2592 0.5134 0.7243 IR Inten -- 1.2936 0.0000 170.6781 Raman Activ -- 0.0000 36.2130 0.0691 Depolar (P) -- 0.5224 0.7495 0.7204 Depolar (U) -- 0.6862 0.8568 0.8375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 5 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 6 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 9 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 10 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.04 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 12 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 13 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 14 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 15 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 16 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 10 11 12 A A A Frequencies -- 876.6387 905.2529 909.6768 Red. masses -- 1.3926 1.1816 1.1447 Frc consts -- 0.6306 0.5705 0.5581 IR Inten -- 1.2252 30.2270 0.0059 Raman Activ -- 9.6822 0.0002 0.7400 Depolar (P) -- 0.7222 0.6925 0.7500 Depolar (U) -- 0.8387 0.8183 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 2 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.01 0.00 3 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 5 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.33 0.02 0.16 0.42 0.02 -0.16 -0.21 0.11 0.26 8 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 10 1 -0.12 0.05 0.03 0.18 0.03 -0.05 -0.29 0.19 0.07 11 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 12 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 0.28 -0.20 -0.07 13 1 -0.34 -0.02 0.16 -0.42 0.02 0.16 0.21 0.11 -0.26 14 1 0.15 0.06 -0.04 -0.18 0.03 0.05 -0.28 -0.20 0.07 15 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 0.28 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1946 1087.1407 1097.1223 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7940 1.3558 0.9030 IR Inten -- 3.4786 0.0027 38.3747 Raman Activ -- 0.0000 36.4501 0.0026 Depolar (P) -- 0.5381 0.1282 0.1247 Depolar (U) -- 0.6997 0.2272 0.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 -0.01 0.04 0.00 -0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 7 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.21 8 1 0.00 0.20 0.00 0.32 0.00 -0.18 -0.42 0.00 0.16 9 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 13 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.21 14 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.25 -0.08 0.05 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4607 1135.3361 1137.3431 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2932 0.7821 IR Inten -- 0.0000 4.3063 2.7773 Raman Activ -- 3.5586 0.0001 0.0000 Depolar (P) -- 0.7500 0.7303 0.6852 Depolar (U) -- 0.8571 0.8442 0.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 8 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 9 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 10 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 11 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 13 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.05 14 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 15 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 -0.26 0.16 -0.10 -0.32 0.27 -0.10 0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.9352 1221.9915 1247.3743 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9966 12.6231 7.7108 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 2 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 5 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 9 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 10 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 11 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.07 -0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 14 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1628 1367.8710 1391.5236 Red. masses -- 1.3423 1.4596 1.8717 Frc consts -- 1.2699 1.6090 2.1353 IR Inten -- 6.1947 2.9469 0.0000 Raman Activ -- 0.0002 0.0002 23.8822 Depolar (P) -- 0.6591 0.6267 0.2109 Depolar (U) -- 0.7945 0.7705 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 15 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.9088 1414.3933 1575.2386 Red. masses -- 1.3657 1.9614 1.4005 Frc consts -- 1.6040 2.3119 2.0475 IR Inten -- 0.0005 1.1722 4.9094 Raman Activ -- 26.1014 0.0107 0.0001 Depolar (P) -- 0.7500 0.7494 0.7142 Depolar (U) -- 0.8571 0.8567 0.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 6 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.61 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 10 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 13 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9636 1677.6904 1679.4125 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8903 2.3752 2.0325 IR Inten -- 0.0001 0.1993 11.5183 Raman Activ -- 18.3041 0.0001 0.0042 Depolar (P) -- 0.7500 0.6649 0.7485 Depolar (U) -- 0.8571 0.7987 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 6 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 10 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.08 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.33 12 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.05 13 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 14 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 15 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6680 1731.9590 3299.1725 Red. masses -- 1.2185 2.5170 1.0604 Frc consts -- 2.0279 4.4485 6.8005 IR Inten -- 0.0023 0.0000 18.9011 Raman Activ -- 18.7548 3.3203 0.3004 Depolar (P) -- 0.7470 0.7500 0.7040 Depolar (U) -- 0.8552 0.8571 0.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.12 0.03 0.01 -0.03 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 4 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 5 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 6 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.12 0.35 -0.18 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 9 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.25 10 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 11 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.10 0.29 -0.15 12 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.28 13 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.15 14 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.28 16 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.34 -0.18 34 35 36 A A A Frequencies -- 3299.6711 3303.9679 3306.0343 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.1092 0.0135 42.1454 Raman Activ -- 48.4267 148.6910 0.0303 Depolar (P) -- 0.7500 0.2696 0.3686 Depolar (U) -- 0.8571 0.4247 0.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.10 0.30 -0.16 0.10 -0.29 0.15 0.11 -0.30 0.16 8 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 9 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 -0.01 10 1 -0.06 -0.01 -0.34 0.04 0.01 0.23 -0.06 -0.02 -0.34 11 1 0.12 -0.34 0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 12 1 0.05 0.01 0.30 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 13 1 0.12 0.35 0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 14 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 15 1 0.05 -0.01 0.30 0.04 -0.01 0.24 0.06 -0.02 0.33 16 1 -0.10 -0.29 -0.15 -0.11 -0.30 -0.16 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8345 3319.4271 3372.5018 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0346 7.4693 IR Inten -- 26.5607 0.0218 6.2357 Raman Activ -- 0.2847 320.0711 0.0191 Depolar (P) -- 0.1211 0.1411 0.6734 Depolar (U) -- 0.2160 0.2474 0.8048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 4 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 5 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 8 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 9 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 10 1 -0.03 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 11 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 12 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 13 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 14 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 15 1 -0.03 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1287 3378.4950 3383.0111 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4996 IR Inten -- 0.0040 0.0072 43.2717 Raman Activ -- 124.7869 93.2461 0.0240 Depolar (P) -- 0.6437 0.7499 0.6897 Depolar (U) -- 0.7832 0.8571 0.8163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.26 -0.13 8 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 9 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 10 1 -0.06 -0.03 -0.35 0.05 0.03 0.37 -0.06 -0.03 -0.37 11 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 12 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.05 -0.03 -0.36 13 1 0.10 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 14 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 15 1 -0.06 0.03 -0.33 -0.06 0.03 -0.39 -0.06 0.03 -0.36 16 1 -0.09 -0.27 -0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14679 447.37424 730.15287 X 0.99990 -0.00044 0.01382 Y 0.00044 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19360 0.11862 Rotational constants (GHZ): 4.59050 4.03407 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.1 (Joules/Mol) 95.77202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.82 603.17 607.16 715.14 (Kelvin) 759.80 827.06 1260.62 1261.29 1302.46 1308.82 1466.39 1564.15 1578.51 1593.39 1633.49 1636.38 1676.08 1758.17 1794.69 1823.16 1968.06 2002.09 2031.42 2034.99 2266.41 2310.62 2413.82 2416.30 2418.10 2491.90 4746.77 4747.48 4753.67 4756.64 4772.18 4775.91 4852.27 4860.37 4860.89 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813592D-57 -57.089593 -131.453646 Total V=0 0.129331D+14 13.111701 30.190807 Vib (Bot) 0.216992D-69 -69.663557 -160.406267 Vib (Bot) 1 0.947866D+00 -0.023253 -0.053542 Vib (Bot) 2 0.451336D+00 -0.345500 -0.795542 Vib (Bot) 3 0.419093D+00 -0.377689 -0.869662 Vib (Bot) 4 0.415451D+00 -0.381480 -0.878389 Vib (Bot) 5 0.331523D+00 -0.479486 -1.104058 Vib (Bot) 6 0.303383D+00 -0.518009 -1.192760 Vib (Bot) 7 0.266456D+00 -0.574375 -1.322546 Vib (V=0) 0.344935D+01 0.537737 1.238186 Vib (V=0) 1 0.157166D+01 0.196358 0.452131 Vib (V=0) 2 0.117358D+01 0.069511 0.160055 Vib (V=0) 3 0.115241D+01 0.061607 0.141856 Vib (V=0) 4 0.115008D+01 0.060727 0.139829 Vib (V=0) 5 0.109992D+01 0.041362 0.095240 Vib (V=0) 6 0.108484D+01 0.035367 0.081435 Vib (V=0) 7 0.106657D+01 0.027988 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007279 -0.000050147 0.000074523 2 6 0.000014310 -0.000006151 -0.000042645 3 6 0.000050475 -0.000004933 -0.000014946 4 6 -0.000044220 -0.000002226 -0.000067106 5 6 0.000021651 0.000003167 0.000007602 6 6 -0.000011932 0.000005696 0.000072307 7 1 0.000012144 0.000027330 0.000003531 8 1 0.000002349 0.000007593 0.000004528 9 1 0.000006288 0.000001747 0.000014914 10 1 -0.000002510 -0.000004765 -0.000013668 11 1 0.000007275 -0.000000775 -0.000014795 12 1 -0.000020413 -0.000001490 -0.000021209 13 1 -0.000026981 0.000021314 -0.000006534 14 1 -0.000014007 -0.000008244 -0.000005061 15 1 0.000012581 -0.000003552 0.000015581 16 1 0.000000267 0.000015437 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074523 RMS 0.000025087 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048101 RMS 0.000015228 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 --- -0.27712 0.00751 0.00888 0.01579 0.01603 Eigenvalues --- 0.01702 0.02538 0.02691 0.02834 0.02949 Eigenvalues --- 0.03103 0.03642 0.03929 0.04885 0.05161 Eigenvalues --- 0.05728 0.07222 0.07925 0.08185 0.08290 Eigenvalues --- 0.08512 0.08843 0.09574 0.14241 0.14942 Eigenvalues --- 0.15545 0.16614 0.29219 0.38964 0.39051 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46503 0.47692 Eigenvalues --- 0.53290 0.59828 Eigenvectors required to have negative eigenvalues: A1 A16 A10 A25 R10 1 -0.25440 -0.25437 0.25433 0.25433 -0.24274 R13 R1 R5 A20 A29 1 0.24270 -0.24268 0.24265 0.15547 -0.15540 Angle between quadratic step and forces= 64.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027096 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00005 0.00000 0.00000 0.00000 2.62534 R2 5.94649 0.00000 0.00000 -0.00015 -0.00015 5.94634 R3 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.62523 0.00002 0.00000 0.00010 0.00010 2.62534 R6 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R7 5.94626 0.00000 0.00000 0.00008 0.00008 5.94634 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 2.62554 -0.00005 0.00000 -0.00020 -0.00020 2.62534 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R14 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00762 0.00003 0.00000 0.00016 0.00016 1.00778 A2 2.07671 -0.00001 0.00000 0.00037 0.00037 2.07707 A3 2.07511 -0.00002 0.00000 -0.00037 -0.00037 2.07474 A4 2.45375 0.00001 0.00000 0.00058 0.00058 2.45433 A5 1.69511 -0.00003 0.00000 -0.00074 -0.00074 1.69437 A6 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 A7 2.10336 0.00000 0.00000 -0.00021 -0.00021 2.10314 A8 2.06272 -0.00001 0.00000 0.00010 0.00010 2.06283 A9 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A10 1.00763 -0.00002 0.00000 0.00015 0.00015 1.00778 A11 2.07681 0.00002 0.00000 0.00026 0.00026 2.07707 A12 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A13 2.45432 0.00002 0.00000 0.00001 0.00001 2.45433 A14 1.69441 -0.00001 0.00000 -0.00004 -0.00004 1.69437 A15 1.98671 -0.00001 0.00000 -0.00020 -0.00020 1.98651 A16 1.00780 0.00004 0.00000 -0.00002 -0.00002 1.00778 A17 1.69427 0.00001 0.00000 0.00010 0.00010 1.69437 A18 2.45463 -0.00002 0.00000 -0.00030 -0.00030 2.45433 A19 2.07440 0.00002 0.00000 0.00035 0.00035 2.07474 A20 2.07721 -0.00003 0.00000 -0.00013 -0.00013 2.07708 A21 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A22 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10314 A23 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A24 2.06272 0.00002 0.00000 0.00011 0.00011 2.06283 A25 1.00777 -0.00002 0.00000 0.00001 0.00001 1.00778 A26 1.69416 0.00001 0.00000 0.00021 0.00021 1.69437 A27 2.45456 0.00000 0.00000 -0.00022 -0.00022 2.45433 A28 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A29 2.07701 0.00002 0.00000 0.00006 0.00006 2.07707 A30 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 D1 0.76335 0.00000 0.00000 -0.00019 -0.00019 0.76316 D2 -2.02372 0.00000 0.00000 -0.00024 -0.00024 -2.02396 D3 3.10228 0.00003 0.00000 0.00041 0.00041 3.10268 D4 0.31521 0.00002 0.00000 0.00035 0.00035 0.31556 D5 -0.62548 0.00000 0.00000 0.00044 0.00044 -0.62503 D6 2.87064 0.00000 0.00000 0.00039 0.00039 2.87103 D7 -3.14139 0.00002 0.00000 -0.00020 -0.00020 -3.14159 D8 1.05077 0.00001 0.00000 -0.00014 -0.00014 1.05064 D9 -1.43554 0.00001 0.00000 0.00002 0.00002 -1.43552 D10 1.43624 -0.00001 0.00000 -0.00072 -0.00072 1.43552 D11 -0.65478 -0.00002 0.00000 -0.00065 -0.00065 -0.65543 D12 -3.14110 -0.00001 0.00000 -0.00049 -0.00049 -3.14159 D13 -1.05045 0.00000 0.00000 -0.00019 -0.00019 -1.05064 D14 -3.14147 -0.00001 0.00000 -0.00012 -0.00012 -3.14159 D15 0.65540 0.00000 0.00000 0.00003 0.00003 0.65543 D16 -0.76318 0.00002 0.00000 0.00002 0.00002 -0.76316 D17 -3.10276 0.00001 0.00000 0.00007 0.00007 -3.10268 D18 0.62493 0.00000 0.00000 0.00010 0.00010 0.62503 D19 2.02389 0.00002 0.00000 0.00007 0.00007 2.02396 D20 -0.31569 0.00001 0.00000 0.00012 0.00012 -0.31556 D21 -2.87118 0.00000 0.00000 0.00015 0.00015 -2.87103 D22 -3.14137 -0.00001 0.00000 -0.00022 -0.00022 -3.14159 D23 -1.05078 0.00000 0.00000 0.00014 0.00014 -1.05064 D24 1.43564 -0.00001 0.00000 -0.00012 -0.00012 1.43552 D25 -1.43590 0.00000 0.00000 0.00038 0.00038 -1.43552 D26 0.65470 0.00002 0.00000 0.00074 0.00074 0.65543 D27 3.14111 0.00001 0.00000 0.00048 0.00048 -3.14159 D28 1.05081 -0.00002 0.00000 -0.00017 -0.00017 1.05064 D29 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D30 -0.65537 -0.00001 0.00000 -0.00007 -0.00007 -0.65543 D31 0.76318 0.00001 0.00000 -0.00002 -0.00002 0.76316 D32 -2.02390 0.00001 0.00000 -0.00006 -0.00006 -2.02396 D33 -0.62515 0.00000 0.00000 0.00012 0.00012 -0.62503 D34 2.87096 -0.00001 0.00000 0.00007 0.00007 2.87103 D35 3.10301 0.00000 0.00000 -0.00033 -0.00033 3.10268 D36 0.31594 0.00000 0.00000 -0.00038 -0.00038 0.31556 D37 -0.76296 0.00001 0.00000 -0.00020 -0.00020 -0.76316 D38 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D39 -3.10278 0.00001 0.00000 0.00009 0.00009 -3.10268 D40 2.02415 0.00000 0.00000 -0.00019 -0.00019 2.02396 D41 -2.87109 -0.00001 0.00000 0.00005 0.00005 -2.87103 D42 -0.31566 0.00001 0.00000 0.00010 0.00010 -0.31556 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-7.147857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9865 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.895 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5895 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.1229 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8179 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5134 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1854 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1846 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7332 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9925 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8763 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6221 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0827 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8304 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7427 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0747 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6399 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8542 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0154 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8172 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.501 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1972 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1852 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.741 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0685 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6357 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8707 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0039 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8237 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7365 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9506 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7474 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0603 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8371 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4757 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9884 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.205 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2505 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2904 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5163 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9718 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1863 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -179.9929 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5516 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7271 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7749 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8061 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9602 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0876 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5066 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9875 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.205 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.256 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.271 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5114 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0275 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2067 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9892 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5498 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7269 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9607 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8184 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.494 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7896 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.102 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7146 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8089 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.776 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5012 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|FV611|11-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,2.1516908213,-0.9688604115,0.5854275036|C,1.76 24593647,-1.460284319,-0.6543582808|C,0.7871441602,-0.8072009279,-1.39 74305445|C,0.4967288672,-1.2923220614,1.6979809528|C,-0.478941062,-0.6 393624072,0.9549664414|C,-0.8679892965,-1.1310376111,-0.2847732848|H,2 .8827744691,-1.5141596942,1.1563551496|H,1.9653623436,-2.492858633,-0. 8781982204|H,-0.6822399911,0.3931350803,1.1787163882|H,-0.90611409,-2. 1944035285,-0.4323154241|H,-1.5995635712,-0.5865247404,-0.8557835868|H ,2.1907616356,0.0944308361,0.733363929|H,0.4784672347,-1.2289403984,-2 .3379624058|H,0.744232336,0.265782468,-1.3679429549|H,0.5394549752,-2. 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.00000317,-0.00000760,0.00001193,-0.00000570,-0.00007231,-0.00001214,- 0.00002733,-0.00000353,-0.00000235,-0.00000759,-0.00000453,-0.00000629 ,-0.00000175,-0.00001491,0.00000251,0.00000476,0.00001367,-0.00000728, 0.00000078,0.00001480,0.00002041,0.00000149,0.00002121,0.00002698,-0.0 0002131,0.00000653,0.00001401,0.00000824,0.00000506,-0.00001258,0.0000 0355,-0.00001558,-0.00000027,-0.00001544,0.00000702|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:26:06 2014.