Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3924. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\ react-product boat2.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 -4.28144 0.66042 0.33915 C -3.16126 0.0169 0.6701 C -1.84246 0.67087 0.97938 C -0.72131 0.2459 0. C 0.59799 0.89874 0.30947 C 1.71783 0.25438 0.63991 H -5.20469 0.13029 0.12044 H -3.17193 -1.07397 0.71635 H 0.60941 1.98963 0.26363 H 1.75521 -0.83188 0.69962 H 2.64148 0.78389 0.85846 H -4.31945 1.74664 0.279 H -1.52587 0.40699 1.99907 H -1.95609 1.7628 0.95796 H -0.6084 -0.84613 0.02044 H -1.03762 0.51074 -1.01956 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02219 1.29765 -0.08938 C -1.70289 1.95049 0.22009 C -0.58305 1.30613 0.55052 C -6.58232 1.71217 0.24977 C -5.46214 1.06865 0.58072 C -4.14334 1.72262 0.89 H -3.3385 1.56248 -1.10894 H -1.69147 3.04138 0.17425 H -5.47281 -0.02222 0.62697 H -4.25697 2.81455 0.86858 H -3.82675 1.45873 1.90969 H -2.90928 0.20561 -0.06894 H 0.3406 1.83564 0.76908 H -0.54567 0.21987 0.61024 H -6.62033 2.79838 0.18962 H -7.50557 1.18203 0.03106 Iteration 1 RMS(Cart)= 0.14459185 RMS(Int)= 1.09151935 Iteration 2 RMS(Cart)= 0.13075391 RMS(Int)= 1.04947055 Iteration 3 RMS(Cart)= 0.11070579 RMS(Int)= 1.01603054 Iteration 4 RMS(Cart)= 0.09202852 RMS(Int)= 0.99118688 Iteration 5 RMS(Cart)= 0.07296127 RMS(Int)= 0.97207152 Iteration 6 RMS(Cart)= 0.06520651 RMS(Int)= 0.95703306 Iteration 7 RMS(Cart)= 0.05939074 RMS(Int)= 0.94544330 Iteration 8 RMS(Cart)= 0.05459305 RMS(Int)= 0.93628420 Iteration 9 RMS(Cart)= 0.05168570 RMS(Int)= 0.92902427 Iteration 10 RMS(Cart)= 0.04902937 RMS(Int)= 0.92282026 Iteration 11 RMS(Cart)= 0.05567939 RMS(Int)= 0.90213036 Iteration 12 RMS(Cart)= 0.04471109 RMS(Int)= 0.89016514 Iteration 13 RMS(Cart)= 0.04932748 RMS(Int)= 0.86136446 Iteration 14 RMS(Cart)= 0.04501522 RMS(Int)= 0.84344080 Iteration 15 RMS(Cart)= 0.04210787 RMS(Int)= 0.83212468 Iteration 16 RMS(Cart)= 0.03962305 RMS(Int)= 0.82463711 Iteration 17 RMS(Cart)= 0.02467590 RMS(Int)= 0.81953530 Iteration 18 RMS(Cart)= 0.00810686 RMS(Int)= 0.81586303 Iteration 19 RMS(Cart)= 0.00521247 RMS(Int)= 0.81300185 Iteration 20 RMS(Cart)= 0.00389813 RMS(Int)= 0.81071661 Iteration 21 RMS(Cart)= 0.00308530 RMS(Int)= 0.80887075 Iteration 22 RMS(Cart)= 0.00249161 RMS(Int)= 0.80737214 Iteration 23 RMS(Cart)= 0.00202669 RMS(Int)= 0.80615255 Iteration 24 RMS(Cart)= 0.00165284 RMS(Int)= 0.80515885 Iteration 25 RMS(Cart)= 0.00134922 RMS(Int)= 0.80434871 Iteration 26 RMS(Cart)= 0.00110170 RMS(Int)= 0.80368797 Iteration 27 RMS(Cart)= 0.00089965 RMS(Int)= 0.80314896 Iteration 28 RMS(Cart)= 0.00073465 RMS(Int)= 0.80270919 Iteration 29 RMS(Cart)= 0.00059989 RMS(Int)= 0.80235034 Iteration 30 RMS(Cart)= 0.00048983 RMS(Int)= 0.80205750 Iteration 31 RMS(Cart)= 0.00039994 RMS(Int)= 0.80181851 Iteration 32 RMS(Cart)= 0.00032654 RMS(Int)= 0.80162345 Iteration 33 RMS(Cart)= 0.00026660 RMS(Int)= 0.80146425 Iteration 34 RMS(Cart)= 0.00021766 RMS(Int)= 0.80133430 Iteration 35 RMS(Cart)= 0.00017770 RMS(Int)= 0.80122824 Iteration 36 RMS(Cart)= 0.00014507 RMS(Int)= 0.80114166 Iteration 37 RMS(Cart)= 0.00011844 RMS(Int)= 0.80107099 Iteration 38 RMS(Cart)= 0.00009669 RMS(Int)= 0.80101330 Iteration 39 RMS(Cart)= 0.00007893 RMS(Int)= 0.80096621 Iteration 40 RMS(Cart)= 0.00006444 RMS(Int)= 0.80092777 Iteration 41 RMS(Cart)= 0.00005261 RMS(Int)= 0.80089639 Iteration 42 RMS(Cart)= 0.00004295 RMS(Int)= 0.80087077 Iteration 43 RMS(Cart)= 0.00003506 RMS(Int)= 0.80084986 Iteration 44 RMS(Cart)= 0.00002862 RMS(Int)= 0.80083279 Iteration 45 RMS(Cart)= 0.00002336 RMS(Int)= 0.80081886 Iteration 46 RMS(Cart)= 0.00001907 RMS(Int)= 0.80080748 Iteration 47 RMS(Cart)= 0.00001557 RMS(Int)= 0.80079820 Iteration 48 RMS(Cart)= 0.00001271 RMS(Int)= 0.80079062 Iteration 49 RMS(Cart)= 0.00001038 RMS(Int)= 0.80078443 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80077938 Iteration 51 RMS(Cart)= 0.00000691 RMS(Int)= 0.80077525 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.80077189 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80076914 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80076690 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80076507 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80076357 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80076235 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80076135 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80076054 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80075988 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80075933 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80075889 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80075853 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80075824 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80075800 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80075780 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80075764 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80075751 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80075740 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80075731 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5201 2.7284 0.1612 0.2083 1.2922 2 11.3771 7.1152 -4.2258 -4.2619 1.0085 3 2.0539 2.0662 0.0123 0.0123 1.0000 4 2.0571 2.0660 0.0090 0.0090 5 2.8425 2.7284 -0.1612 -0.1141 0.7079 6 2.0634 2.0634 0.0000 0.0000 7 2.9256 7.1152 4.2258 4.1897 0.9915 8 2.0784 2.0661 -0.0123 -0.0123 1.0000 9 2.0750 2.0660 -0.0090 -0.0090 10 2.8425 2.7284 -0.1612 -0.1141 0.7078 11 2.0750 2.0660 -0.0090 -0.0090 12 2.0784 2.0662 -0.0123 -0.0123 1.0000 13 2.5201 2.7284 0.1612 0.2083 1.2921 14 2.0634 2.0634 0.0000 0.0000 15 2.0571 2.0660 0.0090 0.0090 16 2.0539 2.0661 0.0123 0.0123 1.0000 17 0.4908 0.9623 0.7381 0.4715 0.6388 18 2.1272 1.9070 -0.1055 -0.2202 2.0863 19 2.1230 2.2736 -0.1039 0.1507 -1.4499 20 2.5386 2.1737 -0.3252 -0.3649 1.1219 21 1.6758 1.6321 0.1186 -0.0438 -0.3689 22 2.0330 2.1026 -0.0859 0.0695 -0.8093 23 2.1867 2.2112 0.0001 0.0245 24 2.0765 1.9861 -0.0283 -0.0903 3.1939 25 2.0200 1.9862 0.0282 -0.0338 -1.1974 26 1.9666 0.9622 -0.7376 -1.0044 1.3616 27 1.9163 1.9070 0.1054 -0.0093 -0.0886 28 1.9152 2.2735 0.1039 0.3583 3.4475 29 1.8883 2.1744 0.3255 0.2861 0.8789 30 1.9130 1.6316 -0.1189 -0.2814 2.3671 31 1.8613 2.1027 0.0858 0.2414 2.8117 32 1.9670 0.9623 -0.7381 -1.0047 1.3612 33 1.9131 1.6321 -0.1186 -0.2811 2.3689 34 1.8882 2.1737 0.3252 0.2855 0.8781 35 1.9152 2.2736 0.1039 0.3585 3.4499 36 1.9161 1.9070 0.1055 -0.0091 -0.0863 37 1.8612 2.1026 0.0859 0.2414 2.8093 38 2.1868 2.2112 -0.0001 0.0244 39 2.0199 1.9861 0.0283 -0.0338 -1.1939 40 2.0764 1.9862 -0.0282 -0.0903 3.1974 41 0.4913 0.9622 0.7376 0.4709 0.6384 42 1.6752 1.6316 0.1189 -0.0436 -0.3671 43 2.5393 2.1744 -0.3255 -0.3649 1.1211 44 2.1230 2.2735 -0.1039 0.1504 -1.4475 45 2.1271 1.9070 -0.1054 -0.2201 2.0886 46 2.0330 2.1027 -0.0858 0.0697 -0.8117 47 0.4578 1.0773 0.8066 0.6195 0.7681 48 -2.6706 -1.5665 0.8063 1.1041 1.3695 49 3.1350 -3.1246 -2.6207 -6.2596 2.3885 50 0.0066 0.5148 0.5206 0.5082 0.9762 51 -0.0122 0.0213 -0.0271 0.0335 -1.2354 52 -3.1406 -2.6225 3.1142 0.5181 0.1664 53 -3.1403 -3.1406 -0.0003 -0.0003 54 0.3985 0.7287 0.3030 0.3302 1.0899 55 -2.4066 -1.5618 0.6939 0.8448 1.2175 56 2.4079 1.5633 -0.6937 -0.8446 1.2176 57 -0.3365 -0.8506 -0.3904 -0.5141 1.3167 58 -3.1416 -3.1411 0.0005 0.0005 59 -0.3968 -0.7270 -0.3028 -0.3302 1.0903 60 -3.1412 -3.1409 0.0004 0.0003 61 0.3369 0.8518 0.3913 0.5149 1.3159 62 -2.0707 -1.0764 0.8070 0.9943 1.2322 63 2.1064 3.1246 -2.6209 1.0182 -0.3885 64 0.0660 -0.0213 -0.0270 -0.0873 3.2314 65 1.0580 1.5673 0.8069 0.5093 0.6312 66 -1.0480 -0.5148 0.5206 0.5332 1.0241 67 -3.0884 2.6225 3.1145 5.7109 1.8336 68 -3.1408 -3.1406 0.0003 0.0002 69 -1.0024 -0.7270 0.3028 0.2755 0.9097 70 1.0206 1.5633 0.6937 0.5427 0.7824 71 -1.0188 -1.5618 -0.6939 -0.5430 0.7825 72 1.1195 0.8518 -0.3913 -0.2677 0.6841 73 -3.1407 -3.1411 -0.0005 -0.0005 74 1.0044 0.7287 -0.3030 -0.2757 0.9101 75 -3.1404 -3.1409 -0.0004 -0.0005 76 -1.1174 -0.8506 0.3904 0.2668 0.6833 77 2.0709 1.0773 -0.8066 -0.9936 1.2319 78 -1.0581 -1.5665 -0.8063 -0.5084 0.6305 79 -0.0663 0.0213 0.0271 0.0876 3.2354 80 3.0879 -2.6225 -3.1142 -5.7103 1.8336 81 -2.1064 -3.1246 2.6207 -1.0182 -0.3885 82 1.0478 0.5148 -0.5206 -0.5330 1.0238 83 -0.4568 -1.0764 -0.8070 -0.6196 0.7678 84 0.0120 -0.0213 0.0270 -0.0333 -1.2314 85 -3.1353 3.1246 2.6209 6.2600 2.3885 86 2.6718 1.5673 -0.8069 -1.1045 1.3688 87 3.1406 2.6225 -3.1145 -0.5181 0.1664 88 -0.0067 -0.5148 -0.5206 -0.5081 0.9759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4438 1.3336 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7652 6.0205 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0934 1.0869 1.0999 estimate D2E/DX2 ! ! R4 R(1,12) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4438 1.5042 1.3336 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7652 1.5481 6.0205 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0998 1.0869 estimate D2E/DX2 ! ! R9 R(3,14) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4438 1.5042 1.3336 estimate D2E/DX2 ! ! R11 R(4,15) 1.0933 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0934 1.0999 1.0869 estimate D2E/DX2 ! ! R13 R(5,6) 1.4438 1.3336 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0933 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0869 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.136 28.121 112.6987 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2614 121.8775 109.783 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2702 121.6386 109.7322 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5442 145.4496 108.1834 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.511 96.0188 109.6144 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.468 116.4833 106.6366 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6933 125.2881 125.2952 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7962 118.9728 115.7313 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7987 115.7351 118.9697 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1304 112.6761 28.1484 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2618 109.7969 121.8741 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2609 109.7307 121.6409 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5824 108.1919 145.4895 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4836 109.6082 95.9844 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4769 106.6467 116.4842 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.136 112.6987 28.121 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.511 109.6144 96.0188 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5442 108.1834 145.4496 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2702 109.7322 121.6386 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2614 109.783 121.8775 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.468 106.6366 116.4833 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6933 125.2952 125.2881 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7962 115.7313 118.9728 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7987 118.9697 115.7351 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1304 28.1484 112.6761 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4836 95.9844 109.6082 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5824 145.4895 108.1919 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2609 121.6409 109.7307 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2618 121.8741 109.7969 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4769 116.4842 106.6467 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.7225 26.2279 118.6522 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7532 -153.0156 -60.6258 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0278 179.6217 -120.6888 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4965 0.3782 60.0332 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.2197 -0.6972 -3.8005 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.256 -179.9408 176.9215 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -179.9424 -179.9244 -179.9548 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7493 22.8307 57.5484 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.4854 -137.887 -58.3754 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.571 137.9633 58.4746 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.7373 -19.2817 -64.0222 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -179.9721 -179.9994 -179.9461 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.6518 -22.7334 -57.4359 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.9601 -179.9784 -179.9327 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.8052 19.3039 64.1434 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6758 -118.6452 -26.1755 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.0283 120.6905 -179.6408 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.2191 3.7827 0.687 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7993 60.6201 153.0811 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4967 -60.0442 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.256 -176.9519 179.9436 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.9424 -179.9548 -179.9244 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.6518 -57.4359 -22.7334 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.571 58.4746 137.9633 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.4854 -58.3754 -137.887 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.8052 64.1434 19.3039 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.9721 -179.9461 -179.9994 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7493 57.5484 22.8307 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.9601 -179.9327 -179.9784 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.7373 -64.0222 -19.2817 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.7225 118.6522 26.2279 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7532 -60.6258 -153.0156 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.2197 -3.8005 -0.6972 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.256 176.9215 -179.9408 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.0278 -120.6888 179.6217 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4965 60.0332 0.3782 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6758 -26.1755 -118.6452 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.2191 0.687 3.7827 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.0283 -179.6408 120.6905 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7993 153.0811 60.6201 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.256 179.9436 -176.9519 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4967 -0.3843 -60.0442 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 -3.128174 0.651125 0.177991 2 6 0 -2.546296 0.127999 1.391384 3 6 0 -1.663984 0.826470 2.295941 4 6 0 -0.900002 0.090349 -1.316714 5 6 0 -0.017098 0.787800 -0.411944 6 6 0 0.564870 0.263593 0.800936 7 1 0 -3.763947 -0.113775 -0.276059 8 1 0 -2.397134 -0.953586 1.377782 9 1 0 -0.165762 1.869444 -0.397623 10 1 0 0.450077 -0.715343 1.274003 11 1 0 1.201127 1.027876 1.255316 12 1 0 -3.013820 1.629754 -0.295827 13 1 0 -1.408671 0.168293 3.130824 14 1 0 -1.257566 1.840112 2.244582 15 1 0 -1.306988 -0.923107 -1.266059 16 1 0 -1.155227 0.749210 -2.151102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443803 0.000000 3 C 2.580757 1.443799 0.000000 4 C 2.741052 3.169464 3.765212 0.000000 5 C 3.169464 3.175559 3.169601 1.443803 0.000000 6 C 3.765212 3.169601 2.742200 2.580757 1.443799 7 H 1.093362 2.078821 3.450954 3.053983 3.856188 8 H 2.132842 1.091907 2.132867 3.254461 3.449654 9 H 3.254461 3.449654 3.253882 2.132842 1.091907 10 H 3.984013 3.115005 2.809057 3.030456 2.306535 11 H 4.477211 3.856354 3.054885 3.450948 2.078813 12 H 1.093296 2.306628 3.030608 2.807170 3.114918 13 H 3.450948 2.078813 1.093349 4.477211 3.856354 14 H 3.030456 2.306535 1.093291 3.984013 3.115005 15 H 2.807170 3.114918 3.984509 1.093296 2.306628 16 H 3.053983 3.856188 4.476716 1.093362 2.078821 6 7 8 9 10 6 C 0.000000 7 H 4.476716 0.000000 8 H 3.253882 2.304051 0.000000 9 H 2.132867 4.110337 4.012552 0.000000 10 H 1.093291 4.530185 2.859046 3.139221 0.000000 11 H 1.093349 5.319815 4.109583 2.304090 1.898219 12 H 3.984509 1.898150 3.139254 2.859938 4.467933 13 H 3.054885 4.151354 2.304090 4.109583 2.771921 14 H 2.809057 4.056261 3.139221 2.859046 3.223107 15 H 3.030608 2.769796 2.859938 3.139254 3.095539 16 H 3.450954 3.326552 4.110337 2.304051 4.056261 11 12 13 14 15 11 H 0.000000 12 H 4.531454 0.000000 13 H 3.326778 4.056391 0.000000 14 H 2.771921 3.095539 1.898219 0.000000 15 H 4.056391 3.220516 4.531454 4.467933 0.000000 16 H 4.151354 2.769796 5.319815 4.530185 1.898150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000478 1.370526 1.290448 2 6 0 0.642575 1.451944 -0.000152 3 6 0 -0.000478 1.371100 -1.290309 4 6 0 -0.000478 -1.370526 1.290448 5 6 0 -0.642575 -1.451944 -0.000152 6 6 0 0.000478 -1.371100 -1.290309 7 1 0 0.753134 1.482996 2.075495 8 1 0 1.676764 1.101639 -0.000590 9 1 0 -1.676764 -1.101639 -0.000590 10 1 0 1.052415 -1.220462 -1.547256 11 1 0 -0.751584 -1.483909 -2.075859 12 1 0 -1.051231 1.219772 1.548283 13 1 0 0.751584 1.483909 -2.075859 14 1 0 -1.052415 1.220462 -1.547256 15 1 0 1.051231 -1.219772 1.548283 16 1 0 -0.753134 -1.482996 2.075495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0541085 2.8009531 1.8740519 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4347272274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.500890369 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19017 -11.18987 -11.18939 -11.18923 -11.18285 Alpha occ. eigenvalues -- -11.18253 -1.04911 -1.02588 -0.91538 -0.88797 Alpha occ. eigenvalues -- -0.74678 -0.74423 -0.62363 -0.62235 -0.61094 Alpha occ. eigenvalues -- -0.59908 -0.52418 -0.51082 -0.50661 -0.49938 Alpha occ. eigenvalues -- -0.41983 -0.32863 -0.23076 Alpha virt. eigenvalues -- 0.05428 0.17446 0.22115 0.25890 0.28481 Alpha virt. eigenvalues -- 0.28682 0.32505 0.33575 0.34733 0.35256 Alpha virt. eigenvalues -- 0.38458 0.38742 0.43316 0.49075 0.49354 Alpha virt. eigenvalues -- 0.55609 0.56700 0.86291 0.86549 0.93872 Alpha virt. eigenvalues -- 0.94059 0.97891 0.99883 1.00732 1.01280 Alpha virt. eigenvalues -- 1.04925 1.05346 1.09985 1.10235 1.16319 Alpha virt. eigenvalues -- 1.18913 1.24084 1.28031 1.28891 1.32186 Alpha virt. eigenvalues -- 1.32654 1.32883 1.36144 1.36181 1.40522 Alpha virt. eigenvalues -- 1.41056 1.53720 1.53893 1.54473 1.56342 Alpha virt. eigenvalues -- 1.64338 1.78544 1.89045 1.99038 2.20212 Alpha virt. eigenvalues -- 2.22373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290319 0.434371 -0.071463 0.067730 -0.009186 -0.007072 2 C 0.434371 5.185566 0.434535 -0.009186 -0.018915 -0.009173 3 C -0.071463 0.434535 5.290158 -0.007072 -0.009173 0.067626 4 C 0.067730 -0.009186 -0.007072 5.290319 0.434371 -0.071463 5 C -0.009186 -0.018915 -0.009173 0.434371 5.185566 0.434535 6 C -0.007072 -0.009173 0.067626 -0.071463 0.434535 5.290158 7 H 0.384638 -0.063884 0.002799 -0.000291 0.000043 -0.000003 8 H -0.048761 0.402487 -0.048748 0.000444 0.000319 0.000446 9 H 0.000444 0.000319 0.000446 -0.048761 0.402487 -0.048748 10 H 0.000023 0.000368 -0.000132 0.000025 -0.028287 0.381203 11 H -0.000003 0.000042 -0.000285 0.002798 -0.063877 0.384636 12 H 0.381204 -0.028274 0.000025 -0.000135 0.000366 0.000023 13 H 0.002798 -0.063877 0.384636 -0.000003 0.000042 -0.000285 14 H 0.000025 -0.028287 0.381203 0.000023 0.000368 -0.000132 15 H -0.000135 0.000366 0.000023 0.381204 -0.028274 0.000025 16 H -0.000291 0.000043 -0.000003 0.384638 -0.063884 0.002799 7 8 9 10 11 12 1 C 0.384638 -0.048761 0.000444 0.000023 -0.000003 0.381204 2 C -0.063884 0.402487 0.000319 0.000368 0.000042 -0.028274 3 C 0.002799 -0.048748 0.000446 -0.000132 -0.000285 0.000025 4 C -0.000291 0.000444 -0.048761 0.000025 0.002798 -0.000135 5 C 0.000043 0.000319 0.402487 -0.028287 -0.063877 0.000366 6 C -0.000003 0.000446 -0.048748 0.381203 0.384636 0.000023 7 H 0.490614 -0.002348 -0.000003 -0.000001 0.000000 -0.019762 8 H -0.002348 0.478073 0.000014 0.000297 -0.000003 0.001640 9 H -0.000003 0.000014 0.478073 0.001640 -0.002348 0.000296 10 H -0.000001 0.000297 0.001640 0.437422 -0.019755 0.000002 11 H 0.000000 -0.000003 -0.002348 -0.019755 0.490569 -0.000001 12 H -0.019762 0.001640 0.000296 0.000002 -0.000001 0.437390 13 H -0.000088 -0.002348 -0.000003 0.000168 -0.000017 -0.000011 14 H -0.000011 0.001640 0.000297 0.000025 0.000168 0.000611 15 H 0.000168 0.000296 0.001640 0.000611 -0.000011 0.000024 16 H -0.000018 -0.000003 -0.002348 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002798 0.000025 -0.000135 -0.000291 2 C -0.063877 -0.028287 0.000366 0.000043 3 C 0.384636 0.381203 0.000023 -0.000003 4 C -0.000003 0.000023 0.381204 0.384638 5 C 0.000042 0.000368 -0.028274 -0.063884 6 C -0.000285 -0.000132 0.000025 0.002799 7 H -0.000088 -0.000011 0.000168 -0.000018 8 H -0.002348 0.001640 0.000296 -0.000003 9 H -0.000003 0.000297 0.001640 -0.002348 10 H 0.000168 0.000025 0.000611 -0.000011 11 H -0.000017 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000611 0.000024 0.000168 13 H 0.490569 -0.019755 -0.000001 0.000000 14 H -0.019755 0.437422 0.000002 -0.000001 15 H -0.000001 0.000002 0.437390 -0.019762 16 H 0.000000 -0.000001 -0.019762 0.490614 Mulliken charges: 1 1 C -0.424640 2 C -0.236499 3 C -0.424574 4 C -0.424640 5 C -0.236499 6 C -0.424574 7 H 0.208149 8 H 0.216554 9 H 0.216554 10 H 0.226401 11 H 0.208176 12 H 0.226433 13 H 0.208176 14 H 0.226401 15 H 0.226433 16 H 0.208149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009942 2 C -0.019945 3 C 0.010003 4 C 0.009942 5 C -0.019945 6 C 0.010003 Electronic spatial extent (au): = 701.5731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2054 YY= -47.8162 ZZ= -36.2605 XY= -0.4019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5553 YY= -8.0555 ZZ= 3.5002 XY= -0.4019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0019 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0096 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.0772 YYYY= -584.6505 ZZZZ= -360.5723 XXXY= -38.8154 XXXZ= 0.0000 YYYX= -42.9173 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.6379 XXZZ= -69.3314 YYZZ= -145.5594 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2063 N-N= 2.114347272274D+02 E-N=-9.599419309162D+02 KE= 2.300099288115D+02 Symmetry A KE= 1.155226937887D+02 Symmetry B KE= 1.144872350228D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037541704 -0.046935787 0.019863032 2 6 0.037270388 0.067789786 -0.031295248 3 6 -0.001630942 -0.051676796 -0.036655151 4 6 0.001539793 0.051586903 0.036651170 5 6 -0.037216750 -0.067783403 0.031372812 6 6 -0.037519860 0.047017432 -0.019959270 7 1 0.005275271 0.019146665 -0.008886260 8 1 -0.024499037 0.008518882 0.016236490 9 1 0.024495008 -0.008519362 -0.016242316 10 1 0.010582471 0.010083167 -0.022132319 11 1 -0.005284615 -0.019147158 0.008886631 12 1 -0.010593326 -0.010063011 0.022165445 13 1 0.008689988 0.019552434 -0.003962257 14 1 -0.023606972 -0.011633222 0.003298105 15 1 0.023643234 0.011616089 -0.003294492 16 1 -0.008686354 -0.019552620 0.003953628 ------------------------------------------------------------------- Cartesian Forces: Max 0.067789786 RMS 0.027597672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034970577 RMS 0.012515574 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 0.00948 0.00990 0.01632 0.01637 Eigenvalues --- 0.01700 0.02130 0.02231 0.02250 0.02315 Eigenvalues --- 0.02902 0.02924 0.03128 0.03519 0.06131 Eigenvalues --- 0.06814 0.10378 0.10512 0.10694 0.11397 Eigenvalues --- 0.11961 0.12654 0.13629 0.13745 0.14579 Eigenvalues --- 0.14614 0.17672 0.21755 0.34427 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34434 0.34435 Eigenvalues --- 0.34435 0.34593 0.34593 0.36001 0.37401 Eigenvalues --- 0.39069 0.390691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D10 1 0.22764 0.22764 0.22337 0.22337 0.22332 D24 D22 D7 D26 D15 1 0.22332 0.21905 0.21905 0.21883 0.21883 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03813 -0.03813 0.00000 0.01700 2 R2 -0.65937 0.65937 0.00000 0.00948 3 R3 0.00180 -0.00180 -0.01488 0.00990 4 R4 0.00131 -0.00131 0.01523 0.01632 5 R5 -0.03818 0.03818 0.00000 0.01637 6 R6 0.00000 0.00000 -0.00001 0.00421 7 R7 0.65937 -0.65937 0.00675 0.02130 8 R8 -0.00179 0.00179 0.00000 0.02231 9 R9 -0.00131 0.00131 -0.00005 0.02250 10 R10 -0.03813 0.03813 0.00000 0.02315 11 R11 -0.00131 0.00131 -0.00172 0.02902 12 R12 -0.00180 0.00180 0.00000 0.02924 13 R13 0.03818 -0.03818 0.00000 0.03128 14 R14 0.00000 0.00000 0.00001 0.03519 15 R15 0.00131 -0.00131 -0.02557 0.06131 16 R16 0.00179 -0.00179 0.00002 0.06814 17 A1 0.07940 -0.07940 0.00000 0.10378 18 A2 0.00902 -0.00902 0.00000 0.10512 19 A3 0.00663 -0.00663 0.01666 0.10694 20 A4 -0.01322 0.01322 0.00000 0.11397 21 A5 -0.01059 0.01059 0.00000 0.11961 22 A6 -0.01543 0.01543 0.00000 0.12654 23 A7 0.00002 -0.00002 -0.00731 0.13629 24 A8 0.01358 -0.01358 0.00000 0.13745 25 A9 -0.01359 0.01359 0.00000 0.14579 26 A10 -0.07936 0.07936 0.00001 0.14614 27 A11 -0.00903 0.00903 -0.00003 0.17672 28 A12 -0.00662 0.00662 0.00858 0.21755 29 A13 0.01326 -0.01326 0.00000 0.34427 30 A14 0.01057 -0.01057 -0.00903 0.34427 31 A15 0.01543 -0.01543 0.00000 0.34428 32 A16 -0.07940 0.07940 -0.00903 0.34428 33 A17 0.01059 -0.01059 0.00000 0.34434 34 A18 0.01322 -0.01322 -0.01395 0.34434 35 A19 -0.00663 0.00663 0.00000 0.34435 36 A20 -0.00902 0.00902 -0.01394 0.34435 37 A21 0.01543 -0.01543 0.00000 0.34593 38 A22 -0.00002 0.00002 -0.00848 0.34593 39 A23 -0.01358 0.01358 -0.03553 0.36001 40 A24 0.01359 -0.01359 0.00000 0.37401 41 A25 0.07936 -0.07936 0.00000 0.39069 42 A26 -0.01057 0.01057 -0.00006 0.39069 43 A27 -0.01326 0.01326 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00903 -0.00903 0.000001000.00000 46 A30 -0.01543 0.01543 0.000001000.00000 47 D1 0.06936 -0.06936 0.000001000.00000 48 D2 0.07260 -0.07260 0.000001000.00000 49 D3 0.04863 -0.04863 0.000001000.00000 50 D4 0.05186 -0.05186 0.000001000.00000 51 D5 -0.01132 0.01132 0.000001000.00000 52 D6 -0.00809 0.00809 0.000001000.00000 53 D7 -0.00005 0.00005 0.000001000.00000 54 D8 0.03515 -0.03515 0.000001000.00000 55 D9 0.07600 -0.07600 0.000001000.00000 56 D10 -0.07598 0.07598 0.000001000.00000 57 D11 -0.04078 0.04078 0.000001000.00000 58 D12 0.00008 -0.00008 0.000001000.00000 59 D13 -0.03514 0.03514 0.000001000.00000 60 D14 0.00005 -0.00005 0.000001000.00000 61 D15 0.04091 -0.04091 0.000001000.00000 62 D16 0.06942 -0.06942 0.000001000.00000 63 D17 0.04859 -0.04859 0.000001000.00000 64 D18 -0.01132 0.01132 0.000001000.00000 65 D19 0.07270 -0.07270 0.000001000.00000 66 D20 0.05187 -0.05187 0.000001000.00000 67 D21 -0.00805 0.00805 0.000001000.00000 68 D22 0.00005 -0.00005 0.000001000.00000 69 D23 0.03514 -0.03514 0.000001000.00000 70 D24 0.07598 -0.07598 0.000001000.00000 71 D25 -0.07600 0.07600 0.000001000.00000 72 D26 -0.04091 0.04091 0.000001000.00000 73 D27 -0.00008 0.00008 0.000001000.00000 74 D28 -0.03515 0.03515 0.000001000.00000 75 D29 -0.00005 0.00005 0.000001000.00000 76 D30 0.04078 -0.04078 0.000001000.00000 77 D31 -0.06936 0.06936 0.000001000.00000 78 D32 -0.07260 0.07260 0.000001000.00000 79 D33 0.01132 -0.01132 0.000001000.00000 80 D34 0.00809 -0.00809 0.000001000.00000 81 D35 -0.04863 0.04863 0.000001000.00000 82 D36 -0.05186 0.05186 0.000001000.00000 83 D37 -0.06942 0.06942 0.000001000.00000 84 D38 0.01132 -0.01132 0.000001000.00000 85 D39 -0.04859 0.04859 0.000001000.00000 86 D40 -0.07270 0.07270 0.000001000.00000 87 D41 0.00805 -0.00805 0.000001000.00000 88 D42 -0.05187 0.05187 0.000001000.00000 RFO step: Lambda0=1.699898479D-02 Lambda=-2.72784572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04852376 RMS(Int)= 0.00097292 Iteration 2 RMS(Cart)= 0.00098260 RMS(Int)= 0.00020934 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020934 ClnCor: largest displacement from symmetrization is 1.03D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72839 -0.03486 0.00000 -0.03618 -0.03640 2.69199 R2 7.11522 -0.02880 0.00000 -0.18451 -0.18340 6.93182 R3 2.06615 -0.01277 0.00000 -0.01118 -0.01118 2.05497 R4 2.06603 -0.01972 0.00000 -0.01727 -0.01727 2.04876 R5 2.72839 -0.03497 0.00000 -0.03637 -0.03658 2.69180 R6 2.06340 -0.01199 0.00000 -0.01045 -0.01045 2.05295 R7 7.11522 -0.02880 0.00000 -0.18263 -0.18340 6.93182 R8 2.06613 -0.01277 0.00000 -0.01118 -0.01179 2.05434 R9 2.06602 -0.01972 0.00000 -0.01727 -0.01725 2.04877 R10 2.72839 -0.03486 0.00000 -0.03629 -0.03640 2.69199 R11 2.06603 -0.01972 0.00000 -0.01727 -0.01727 2.04876 R12 2.06615 -0.01277 0.00000 -0.01119 -0.01118 2.05497 R13 2.72839 -0.03497 0.00000 -0.03626 -0.03658 2.69180 R14 2.06340 -0.01199 0.00000 -0.01045 -0.01045 2.05295 R15 2.06602 -0.01972 0.00000 -0.01726 -0.01725 2.04877 R16 2.06613 -0.01277 0.00000 -0.01118 -0.01179 2.05434 A1 0.96231 0.00183 0.00000 -0.01274 -0.01277 0.94954 A2 1.90697 0.01235 0.00000 0.04265 0.04255 1.94952 A3 2.27364 -0.00904 0.00000 -0.03437 -0.03452 2.23913 A4 2.17371 0.00574 0.00000 0.01332 0.01346 2.18717 A5 1.63208 -0.00156 0.00000 0.01201 0.01229 1.64436 A6 2.10256 -0.00327 0.00000 -0.00814 -0.00852 2.09405 A7 2.21122 0.01256 0.00000 0.00024 -0.00029 2.21092 A8 1.98612 -0.00336 0.00000 0.00902 0.00884 1.99496 A9 1.98616 -0.00337 0.00000 0.00897 0.00879 1.99495 A10 0.96221 0.00178 0.00000 -0.01304 -0.01308 0.94913 A11 1.90698 0.01239 0.00000 0.04267 0.04250 1.94947 A12 2.27348 -0.00906 0.00000 -0.03441 -0.03491 2.23857 A13 2.17437 0.00575 0.00000 0.01332 0.01309 2.18746 A14 1.63160 -0.00155 0.00000 0.01203 0.01182 1.64342 A15 2.10272 -0.00328 0.00000 -0.00812 -0.00804 2.09468 A16 0.96231 0.00183 0.00000 -0.01296 -0.01277 0.94954 A17 1.63208 -0.00156 0.00000 0.01204 0.01229 1.64436 A18 2.17371 0.00574 0.00000 0.01335 0.01346 2.18717 A19 2.27364 -0.00904 0.00000 -0.03439 -0.03452 2.23913 A20 1.90697 0.01235 0.00000 0.04262 0.04255 1.94952 A21 2.10256 -0.00327 0.00000 -0.00809 -0.00852 2.09405 A22 2.21122 0.01256 0.00000 0.00024 -0.00029 2.21092 A23 1.98612 -0.00336 0.00000 0.00898 0.00884 1.99496 A24 1.98616 -0.00337 0.00000 0.00901 0.00879 1.99495 A25 0.96221 0.00178 0.00000 -0.01282 -0.01308 0.94913 A26 1.63160 -0.00155 0.00000 0.01200 0.01182 1.64342 A27 2.17437 0.00575 0.00000 0.01328 0.01309 2.18746 A28 2.27348 -0.00906 0.00000 -0.03439 -0.03491 2.23857 A29 1.90698 0.01239 0.00000 0.04270 0.04250 1.94947 A30 2.10272 -0.00328 0.00000 -0.00817 -0.00804 2.09468 D1 1.07726 0.00666 0.00000 -0.00218 -0.00246 1.07480 D2 -1.56649 -0.00541 0.00000 -0.04756 -0.04777 -1.61425 D3 -3.12463 0.00623 0.00000 -0.01180 -0.01198 -3.13660 D4 0.51481 -0.00584 0.00000 -0.05717 -0.05728 0.45753 D5 0.02129 -0.00456 0.00000 -0.05075 -0.05053 -0.02924 D6 -2.62246 -0.01663 0.00000 -0.09612 -0.09584 -2.71830 D7 -3.14059 -0.00002 0.00000 -0.00007 0.00001 -3.14057 D8 0.72866 0.01240 0.00000 0.05101 0.05131 0.77997 D9 -1.56182 0.01454 0.00000 0.04165 0.04165 -1.52017 D10 1.56331 -0.01456 0.00000 -0.04175 -0.04164 1.52167 D11 -0.85063 -0.00215 0.00000 0.00933 0.00965 -0.84097 D12 -3.14111 0.00000 0.00000 -0.00003 -0.00001 -3.14111 D13 -0.72696 -0.01242 0.00000 -0.05117 -0.05136 -0.77832 D14 -3.14090 -0.00001 0.00000 -0.00008 -0.00006 -3.14096 D15 0.85181 0.00214 0.00000 -0.00944 -0.00972 0.84209 D16 -1.07645 -0.00666 0.00000 0.00237 0.00262 -1.07383 D17 3.12463 -0.00621 0.00000 0.01199 0.01258 3.13722 D18 -0.02128 0.00455 0.00000 0.05065 0.04999 0.02872 D19 1.56729 0.00541 0.00000 0.04776 0.04794 1.61523 D20 -0.51481 0.00586 0.00000 0.05738 0.05790 -0.45691 D21 2.62246 0.01662 0.00000 0.09604 0.09531 2.71777 D22 -3.14059 -0.00002 0.00000 -0.00007 0.00001 -3.14057 D23 -0.72696 -0.01242 0.00000 -0.05107 -0.05136 -0.77832 D24 1.56331 -0.01456 0.00000 -0.04154 -0.04164 1.52167 D25 -1.56182 0.01454 0.00000 0.04144 0.04165 -1.52017 D26 0.85181 0.00214 0.00000 -0.00956 -0.00972 0.84209 D27 -3.14111 0.00000 0.00000 -0.00003 -0.00001 -3.14111 D28 0.72866 0.01240 0.00000 0.05091 0.05131 0.77997 D29 -3.14090 -0.00001 0.00000 -0.00008 -0.00006 -3.14096 D30 -0.85063 -0.00215 0.00000 0.00945 0.00965 -0.84097 D31 1.07726 0.00666 0.00000 -0.00238 -0.00246 1.07480 D32 -1.56649 -0.00541 0.00000 -0.04776 -0.04777 -1.61425 D33 0.02129 -0.00456 0.00000 -0.05071 -0.05053 -0.02924 D34 -2.62246 -0.01663 0.00000 -0.09610 -0.09584 -2.71830 D35 -3.12463 0.00623 0.00000 -0.01193 -0.01198 -3.13660 D36 0.51481 -0.00584 0.00000 -0.05732 -0.05728 0.45753 D37 -1.07645 -0.00666 0.00000 0.00217 0.00262 -1.07383 D38 -0.02128 0.00455 0.00000 0.05068 0.04999 0.02872 D39 3.12463 -0.00621 0.00000 0.01185 0.01258 3.13722 D40 1.56729 0.00541 0.00000 0.04755 0.04794 1.61523 D41 2.62246 0.01662 0.00000 0.09606 0.09531 2.71777 D42 -0.51481 0.00586 0.00000 0.05723 0.05790 -0.45691 Item Value Threshold Converged? Maximum Force 0.034971 0.000450 NO RMS Force 0.012516 0.000300 NO Maximum Displacement 0.130445 0.001800 NO RMS Displacement 0.048545 0.001200 NO Predicted change in Energy=-3.212440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076611 0.644880 0.164216 2 6 0 -2.500146 0.127439 1.359734 3 6 0 -1.632480 0.817774 2.253951 4 6 0 -0.931663 0.098962 -1.274160 5 6 0 -0.063044 0.788384 -0.380001 6 6 0 0.513883 0.269971 0.814752 7 1 0 -3.706176 -0.091317 -0.329945 8 1 0 -2.384517 -0.952724 1.369222 9 1 0 -0.178160 1.868607 -0.388744 10 1 0 0.414858 -0.726321 1.230691 11 1 0 1.143415 1.005573 1.309104 12 1 0 -2.978515 1.640933 -0.252502 13 1 0 -1.339743 0.191931 3.093255 14 1 0 -1.286211 1.843490 2.195543 15 1 0 -1.278345 -0.926675 -1.216913 16 1 0 -1.224256 0.725413 -2.113494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424542 0.000000 3 C 2.546055 1.424440 0.000000 4 C 2.639651 3.065673 3.668160 0.000000 5 C 3.065673 3.066430 3.066218 1.424542 0.000000 6 C 3.668160 3.066218 2.641638 2.546055 1.424440 7 H 1.087443 2.087433 3.435575 2.936949 3.748171 8 H 2.117397 1.086375 2.117301 3.194416 3.388284 9 H 3.194416 3.388284 3.194235 2.117397 1.086375 10 H 3.899733 3.040199 2.760957 2.961163 2.262089 11 H 4.387424 3.748229 2.938298 3.435279 2.087053 12 H 1.084158 2.262478 2.961707 2.758816 3.040241 13 H 3.435279 2.087053 1.087109 4.387424 3.748229 14 H 2.961163 2.262089 1.084162 3.899733 3.040199 15 H 2.758816 3.040241 3.900694 1.084158 2.262478 16 H 2.936949 3.748171 4.387454 1.087443 2.087433 6 7 8 9 10 6 C 0.000000 7 H 4.387454 0.000000 8 H 3.194235 2.318614 0.000000 9 H 2.117301 4.036292 3.989783 0.000000 10 H 1.084162 4.452160 2.811930 3.115749 0.000000 11 H 1.087109 5.235282 4.035448 2.318206 1.880532 12 H 3.900694 1.880473 3.116068 2.812897 4.395308 13 H 2.938298 4.171155 2.318206 4.035448 2.718632 14 H 2.760957 3.997223 3.115749 2.811930 3.229319 15 H 2.961707 2.716413 2.812897 3.116068 2.982926 16 H 3.435575 3.163546 4.036292 2.318614 3.997223 11 12 13 14 15 11 H 0.000000 12 H 4.453381 0.000000 13 H 3.164062 3.997408 0.000000 14 H 2.718632 2.982926 1.880532 0.000000 15 H 3.997408 3.226962 4.453381 4.395308 0.000000 16 H 4.171155 2.716413 5.235282 4.452160 1.880473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000377 1.319825 1.273066 2 6 0 0.634745 1.395653 -0.000178 3 6 0 -0.000377 1.320819 -1.272989 4 6 0 -0.000377 -1.319825 1.273066 5 6 0 -0.634745 -1.395653 -0.000178 6 6 0 0.000377 -1.320819 -1.272989 7 1 0 0.717527 1.409667 2.085566 8 1 0 1.675210 1.083173 -0.000631 9 1 0 -1.675210 -1.083173 -0.000631 10 1 0 1.057637 -1.220053 -1.490833 11 1 0 -0.716155 -1.410653 -2.085588 12 1 0 -1.056660 1.219340 1.492092 13 1 0 0.716155 1.410653 -2.085588 14 1 0 -1.057637 1.220053 -1.490833 15 1 0 1.056660 -1.219340 1.492092 16 1 0 -0.717527 -1.409667 2.085566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1487794 2.9956215 1.9782033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3804332389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001665 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.533700612 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036210048 -0.040306398 0.013061263 2 6 0.027331961 0.053379047 -0.023127848 3 6 0.003514700 -0.044149511 -0.034032534 4 6 -0.003813000 0.044161992 0.033786822 5 6 -0.027177143 -0.053360622 0.023351724 6 6 -0.036331764 0.040243930 -0.013422920 7 1 0.003268781 0.015452964 -0.006487711 8 1 -0.021237284 0.005712169 0.014195019 9 1 0.021217562 -0.005714516 -0.014223538 10 1 0.009892835 0.005736914 -0.016849641 11 1 -0.003135491 -0.015332933 0.006613005 12 1 -0.009872839 -0.005707841 0.016911992 13 1 0.006099841 0.015685722 -0.002326376 14 1 -0.018774562 -0.006793934 0.004006129 15 1 0.018827745 0.006773570 -0.003962659 16 1 -0.006021389 -0.015780554 0.002507275 ------------------------------------------------------------------- Cartesian Forces: Max 0.053379047 RMS 0.022779296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025961239 RMS 0.009690384 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 --- 0.00425 0.00498 0.00949 0.01624 0.01684 Eigenvalues --- 0.01703 0.02115 0.02254 0.02274 0.02294 Eigenvalues --- 0.02871 0.02889 0.03097 0.03532 0.06171 Eigenvalues --- 0.06616 0.10201 0.10249 0.10414 0.11354 Eigenvalues --- 0.11902 0.12611 0.13567 0.13717 0.14775 Eigenvalues --- 0.14795 0.17645 0.21672 0.34402 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34435 0.34435 Eigenvalues --- 0.34515 0.34593 0.34621 0.35676 0.37301 Eigenvalues --- 0.39069 0.390691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D25 1 0.22795 0.22795 0.22348 0.22348 0.22175 D9 D11 D30 D26 D15 1 0.22175 0.22084 0.22084 0.21734 0.21734 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03735 -0.03735 0.00000 0.01684 2 R2 -0.65832 0.65832 -0.01860 0.00498 3 R3 0.00179 -0.00179 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01624 5 R5 -0.03741 0.03741 0.00059 0.00425 6 R6 0.00000 0.00000 -0.01256 0.01703 7 R7 0.65832 -0.65832 -0.00137 0.02115 8 R8 -0.00179 0.00179 0.00000 0.02254 9 R9 -0.00131 0.00131 0.00015 0.02274 10 R10 -0.03735 0.03735 0.00000 0.02294 11 R11 -0.00131 0.00131 0.00000 0.02871 12 R12 -0.00179 0.00179 0.00118 0.02889 13 R13 0.03741 -0.03741 0.00000 0.03097 14 R14 0.00000 0.00000 0.00002 0.03532 15 R15 0.00131 -0.00131 0.02100 0.06171 16 R16 0.00179 -0.00179 -0.00048 0.06616 17 A1 0.07908 -0.07908 0.00000 0.10201 18 A2 0.00938 -0.00938 0.01148 0.10249 19 A3 0.00448 -0.00448 0.00000 0.10414 20 A4 -0.01569 0.01569 0.00000 0.11354 21 A5 -0.00707 0.00707 -0.00011 0.11902 22 A6 -0.01560 0.01560 0.00000 0.12611 23 A7 0.00003 -0.00003 -0.00461 0.13567 24 A8 0.01143 -0.01143 0.00000 0.13717 25 A9 -0.01145 0.01145 0.00000 0.14775 26 A10 -0.07905 0.07905 0.00000 0.14795 27 A11 -0.00941 0.00941 0.00004 0.17645 28 A12 -0.00450 0.00450 0.00625 0.21672 29 A13 0.01572 -0.01572 -0.00854 0.34402 30 A14 0.00705 -0.00705 0.00000 0.34427 31 A15 0.01560 -0.01560 0.00010 0.34428 32 A16 -0.07908 0.07908 0.00000 0.34428 33 A17 0.00707 -0.00707 0.00000 0.34434 34 A18 0.01569 -0.01569 -0.00005 0.34435 35 A19 -0.00448 0.00448 0.00000 0.34435 36 A20 -0.00938 0.00938 -0.01036 0.34515 37 A21 0.01560 -0.01560 0.00000 0.34593 38 A22 -0.00003 0.00003 -0.00976 0.34621 39 A23 -0.01143 0.01143 -0.02549 0.35676 40 A24 0.01145 -0.01145 0.00000 0.37301 41 A25 0.07905 -0.07905 0.00002 0.39069 42 A26 -0.00705 0.00705 0.00000 0.39069 43 A27 -0.01572 0.01572 0.000001000.00000 44 A28 0.00450 -0.00450 0.000001000.00000 45 A29 0.00941 -0.00941 0.000001000.00000 46 A30 -0.01560 0.01560 0.000001000.00000 47 D1 0.07075 -0.07075 0.000001000.00000 48 D2 0.07325 -0.07325 0.000001000.00000 49 D3 0.05071 -0.05071 0.000001000.00000 50 D4 0.05320 -0.05320 0.000001000.00000 51 D5 -0.00995 0.00995 0.000001000.00000 52 D6 -0.00746 0.00746 0.000001000.00000 53 D7 -0.00007 0.00007 0.000001000.00000 54 D8 0.03624 -0.03624 0.000001000.00000 55 D9 0.07715 -0.07715 0.000001000.00000 56 D10 -0.07716 0.07716 0.000001000.00000 57 D11 -0.04085 0.04085 0.000001000.00000 58 D12 0.00006 -0.00006 0.000001000.00000 59 D13 -0.03624 0.03624 0.000001000.00000 60 D14 0.00007 -0.00007 0.000001000.00000 61 D15 0.04098 -0.04098 0.000001000.00000 62 D16 0.07082 -0.07082 0.000001000.00000 63 D17 0.05065 -0.05065 0.000001000.00000 64 D18 -0.00994 0.00994 0.000001000.00000 65 D19 0.07335 -0.07335 0.000001000.00000 66 D20 0.05318 -0.05318 0.000001000.00000 67 D21 -0.00741 0.00741 0.000001000.00000 68 D22 0.00007 -0.00007 0.000001000.00000 69 D23 0.03624 -0.03624 0.000001000.00000 70 D24 0.07716 -0.07716 0.000001000.00000 71 D25 -0.07715 0.07715 0.000001000.00000 72 D26 -0.04098 0.04098 0.000001000.00000 73 D27 -0.00006 0.00006 0.000001000.00000 74 D28 -0.03624 0.03624 0.000001000.00000 75 D29 -0.00007 0.00007 0.000001000.00000 76 D30 0.04085 -0.04085 0.000001000.00000 77 D31 -0.07075 0.07075 0.000001000.00000 78 D32 -0.07325 0.07325 0.000001000.00000 79 D33 0.00995 -0.00995 0.000001000.00000 80 D34 0.00746 -0.00746 0.000001000.00000 81 D35 -0.05071 0.05071 0.000001000.00000 82 D36 -0.05320 0.05320 0.000001000.00000 83 D37 -0.07082 0.07082 0.000001000.00000 84 D38 0.00994 -0.00994 0.000001000.00000 85 D39 -0.05065 0.05065 0.000001000.00000 86 D40 -0.07335 0.07335 0.000001000.00000 87 D41 0.00741 -0.00741 0.000001000.00000 88 D42 -0.05318 0.05318 0.000001000.00000 RFO step: Lambda0=1.683903810D-02 Lambda=-2.45103430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.04492937 RMS(Int)= 0.00076102 Iteration 2 RMS(Cart)= 0.00071576 RMS(Int)= 0.00025894 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00025894 ClnCor: largest displacement from symmetrization is 2.73D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69199 -0.02537 0.00000 -0.02583 -0.02614 2.66585 R2 6.93182 -0.02596 0.00000 -0.19358 -0.19307 6.73875 R3 2.05497 -0.00941 0.00000 -0.00803 -0.00803 2.04694 R4 2.04876 -0.01264 0.00000 -0.00630 -0.00630 2.04246 R5 2.69180 -0.02555 0.00000 -0.02629 -0.02661 2.66519 R6 2.05295 -0.00782 0.00000 -0.00425 -0.00425 2.04870 R7 6.93182 -0.02596 0.00000 -0.19307 -0.19307 6.73875 R8 2.05434 -0.00918 0.00000 -0.00786 -0.00803 2.04631 R9 2.04877 -0.01264 0.00000 -0.00631 -0.00631 2.04246 R10 2.69199 -0.02537 0.00000 -0.02585 -0.02614 2.66585 R11 2.04876 -0.01264 0.00000 -0.00630 -0.00630 2.04246 R12 2.05497 -0.00941 0.00000 -0.00804 -0.00803 2.04694 R13 2.69180 -0.02555 0.00000 -0.02626 -0.02661 2.66519 R14 2.05295 -0.00782 0.00000 -0.00425 -0.00425 2.04870 R15 2.04877 -0.01264 0.00000 -0.00631 -0.00631 2.04246 R16 2.05434 -0.00918 0.00000 -0.00786 -0.00803 2.04631 A1 0.94954 0.00132 0.00000 -0.00886 -0.00910 0.94044 A2 1.94952 0.01015 0.00000 0.03345 0.03328 1.98280 A3 2.23913 -0.00739 0.00000 -0.02735 -0.02769 2.21144 A4 2.18717 0.00561 0.00000 0.02540 0.02536 2.21253 A5 1.64436 -0.00082 0.00000 0.01240 0.01253 1.65690 A6 2.09405 -0.00305 0.00000 -0.00766 -0.00837 2.08567 A7 2.21092 0.00900 0.00000 -0.00246 -0.00291 2.20802 A8 1.99496 -0.00252 0.00000 0.00521 0.00530 2.00026 A9 1.99495 -0.00249 0.00000 0.00534 0.00543 2.00038 A10 0.94913 0.00118 0.00000 -0.00989 -0.01012 0.93901 A11 1.94947 0.01023 0.00000 0.03353 0.03336 1.98283 A12 2.23857 -0.00740 0.00000 -0.02747 -0.02787 2.21070 A13 2.18746 0.00566 0.00000 0.02538 0.02526 2.21272 A14 1.64342 -0.00077 0.00000 0.01231 0.01228 1.65570 A15 2.09468 -0.00311 0.00000 -0.00754 -0.00811 2.08657 A16 0.94954 0.00132 0.00000 -0.00892 -0.00910 0.94044 A17 1.64436 -0.00082 0.00000 0.01241 0.01253 1.65690 A18 2.18717 0.00561 0.00000 0.02541 0.02536 2.21253 A19 2.23913 -0.00739 0.00000 -0.02736 -0.02769 2.21144 A20 1.94952 0.01015 0.00000 0.03344 0.03328 1.98280 A21 2.09405 -0.00305 0.00000 -0.00765 -0.00837 2.08567 A22 2.21092 0.00900 0.00000 -0.00246 -0.00291 2.20802 A23 1.99496 -0.00252 0.00000 0.00520 0.00530 2.00026 A24 1.99495 -0.00249 0.00000 0.00535 0.00543 2.00038 A25 0.94913 0.00118 0.00000 -0.00983 -0.01012 0.93901 A26 1.64342 -0.00077 0.00000 0.01231 0.01228 1.65570 A27 2.18746 0.00566 0.00000 0.02537 0.02526 2.21272 A28 2.23857 -0.00740 0.00000 -0.02746 -0.02787 2.21070 A29 1.94947 0.01023 0.00000 0.03354 0.03336 1.98283 A30 2.09468 -0.00311 0.00000 -0.00755 -0.00811 2.08657 D1 1.07480 0.00397 0.00000 -0.01976 -0.02011 1.05469 D2 -1.61425 -0.00537 0.00000 -0.04240 -0.04261 -1.65686 D3 -3.13660 0.00488 0.00000 -0.00904 -0.00925 3.13733 D4 0.45753 -0.00445 0.00000 -0.03168 -0.03175 0.42577 D5 -0.02924 -0.00509 0.00000 -0.06324 -0.06308 -0.09232 D6 -2.71830 -0.01443 0.00000 -0.08588 -0.08558 -2.80388 D7 -3.14057 0.00000 0.00000 0.00034 0.00036 -3.14021 D8 0.77997 0.01020 0.00000 0.04373 0.04398 0.82395 D9 -1.52017 0.01128 0.00000 0.02345 0.02334 -1.49683 D10 1.52167 -0.01130 0.00000 -0.02329 -0.02315 1.49852 D11 -0.84097 -0.00110 0.00000 0.02010 0.02047 -0.82051 D12 -3.14111 -0.00002 0.00000 -0.00018 -0.00018 -3.14129 D13 -0.77832 -0.01022 0.00000 -0.04355 -0.04377 -0.82209 D14 -3.14096 -0.00002 0.00000 -0.00016 -0.00016 -3.14111 D15 0.84209 0.00107 0.00000 -0.02044 -0.02080 0.82129 D16 -1.07383 -0.00392 0.00000 0.02052 0.02085 -1.05297 D17 3.13722 -0.00483 0.00000 0.00994 0.01027 -3.13570 D18 0.02872 0.00509 0.00000 0.06276 0.06249 0.09121 D19 1.61523 0.00541 0.00000 0.04313 0.04333 1.65856 D20 -0.45691 0.00450 0.00000 0.03255 0.03275 -0.42416 D21 2.71777 0.01442 0.00000 0.08538 0.08497 2.80274 D22 -3.14057 0.00000 0.00000 0.00034 0.00036 -3.14021 D23 -0.77832 -0.01022 0.00000 -0.04352 -0.04377 -0.82209 D24 1.52167 -0.01130 0.00000 -0.02323 -0.02315 1.49852 D25 -1.52017 0.01128 0.00000 0.02339 0.02334 -1.49683 D26 0.84209 0.00107 0.00000 -0.02047 -0.02080 0.82129 D27 -3.14111 -0.00002 0.00000 -0.00018 -0.00018 -3.14129 D28 0.77997 0.01020 0.00000 0.04370 0.04398 0.82395 D29 -3.14096 -0.00002 0.00000 -0.00016 -0.00016 -3.14111 D30 -0.84097 -0.00110 0.00000 0.02013 0.02047 -0.82051 D31 1.07480 0.00397 0.00000 -0.01982 -0.02011 1.05469 D32 -1.61425 -0.00537 0.00000 -0.04246 -0.04261 -1.65686 D33 -0.02924 -0.00509 0.00000 -0.06324 -0.06308 -0.09232 D34 -2.71830 -0.01443 0.00000 -0.08588 -0.08558 -2.80388 D35 -3.13660 0.00488 0.00000 -0.00908 -0.00925 3.13733 D36 0.45753 -0.00445 0.00000 -0.03172 -0.03175 0.42577 D37 -1.07383 -0.00392 0.00000 0.02046 0.02085 -1.05297 D38 0.02872 0.00509 0.00000 0.06277 0.06249 0.09121 D39 3.13722 -0.00483 0.00000 0.00990 0.01027 -3.13570 D40 1.61523 0.00541 0.00000 0.04307 0.04333 1.65856 D41 2.71777 0.01442 0.00000 0.08538 0.08497 2.80274 D42 -0.45691 0.00450 0.00000 0.03251 0.03275 -0.42416 Item Value Threshold Converged? Maximum Force 0.025961 0.000450 NO RMS Force 0.009690 0.000300 NO Maximum Displacement 0.115973 0.001800 NO RMS Displacement 0.045027 0.001200 NO Predicted change in Energy=-2.450520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020728 0.634849 0.142777 2 6 0 -2.457258 0.123110 1.330514 3 6 0 -1.593052 0.805992 2.211384 4 6 0 -0.972290 0.110809 -1.230660 5 6 0 -0.105856 0.792722 -0.350670 6 6 0 0.459301 0.279949 0.835406 7 1 0 -3.653866 -0.073642 -0.377302 8 1 0 -2.370829 -0.957156 1.360231 9 1 0 -0.191745 1.873052 -0.379606 10 1 0 0.376491 -0.732489 1.204581 11 1 0 1.092350 0.987982 1.355531 12 1 0 -2.939118 1.647131 -0.227090 13 1 0 -1.279676 0.210594 3.059847 14 1 0 -1.297345 1.843767 2.150071 15 1 0 -1.268225 -0.926980 -1.170720 16 1 0 -1.285626 0.706659 -2.079240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410707 0.000000 3 C 2.519263 1.410359 0.000000 4 C 2.521318 2.960556 3.565991 0.000000 5 C 2.960556 2.967128 2.962439 1.410707 0.000000 6 C 3.565991 2.962439 2.526299 2.519263 1.410359 7 H 1.083192 2.094568 3.423742 2.820123 3.652351 8 H 2.106904 1.084125 2.106678 3.131961 3.334570 9 H 3.131961 3.334570 3.132971 2.106904 1.084125 10 H 3.812892 2.962776 2.694379 2.908739 2.231084 11 H 4.302660 3.653539 2.824356 3.423529 2.094026 12 H 1.080822 2.231806 2.909565 2.689954 2.961868 13 H 3.423529 2.094026 1.082862 4.302660 3.653539 14 H 2.908739 2.231084 1.080824 3.812892 2.962776 15 H 2.689954 2.961868 3.814097 1.080822 2.231806 16 H 2.820123 3.652351 4.302770 1.083192 2.094568 6 7 8 9 10 6 C 0.000000 7 H 4.302770 0.000000 8 H 3.132971 2.333624 0.000000 9 H 2.106678 3.971890 3.973100 0.000000 10 H 1.080824 4.379523 2.760883 3.101836 0.000000 11 H 1.082862 5.162976 3.972052 2.333013 1.869562 12 H 3.814097 1.869355 3.102395 2.760863 4.324991 13 H 2.824356 4.187070 2.333013 3.972052 2.659757 14 H 2.694379 3.951868 3.101836 2.760883 3.214464 15 H 2.909565 2.654992 2.760863 3.102395 2.895682 16 H 3.423742 3.018945 3.971890 2.333624 3.951868 11 12 13 14 15 11 H 0.000000 12 H 4.380856 0.000000 13 H 3.022504 3.952384 0.000000 14 H 2.659757 2.895682 1.869562 0.000000 15 H 3.952384 3.210665 4.380856 4.324991 0.000000 16 H 4.187070 2.654992 5.162976 4.379523 1.869355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000248 1.260659 1.259668 2 6 0 0.629519 1.343379 -0.000201 3 6 0 -0.000248 1.263150 -1.259595 4 6 0 -0.000248 -1.260659 1.259668 5 6 0 -0.629519 -1.343379 -0.000201 6 6 0 0.000248 -1.263150 -1.259595 7 1 0 0.686445 1.344358 2.093593 8 1 0 1.677192 1.064617 -0.000677 9 1 0 -1.677192 -1.064617 -0.000677 10 1 0 1.063102 -1.205408 -1.447175 11 1 0 -0.685483 -1.346847 -2.093477 12 1 0 -1.062413 1.203483 1.448507 13 1 0 0.685483 1.346847 -2.093477 14 1 0 -1.063102 1.205408 -1.447175 15 1 0 1.062413 -1.203483 1.448507 16 1 0 -0.686445 -1.344358 2.093593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2244896 3.2228641 2.0905999 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2128735802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001557 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.557859848 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033907205 -0.032348458 0.007178811 2 6 0.018990845 0.039883970 -0.015913696 3 6 0.007086858 -0.035517205 -0.030757251 4 6 -0.007862065 0.035448108 0.030484032 5 6 -0.018523702 -0.039828375 0.016589213 6 6 -0.033891048 0.032327221 -0.008003224 7 1 0.001863653 0.012403936 -0.004895335 8 1 -0.018597769 0.004650295 0.012442463 9 1 0.018564418 -0.004654264 -0.012490691 10 1 0.009450163 0.004386623 -0.013686248 11 1 -0.001760416 -0.012282313 0.005058106 12 1 -0.009460030 -0.004346061 0.013794788 13 1 0.004396068 0.012595983 -0.001246794 14 1 -0.015774233 -0.005139255 0.004541261 15 1 0.015881944 0.005110337 -0.004508312 16 1 -0.004271892 -0.012690542 0.001412877 ------------------------------------------------------------------- Cartesian Forces: Max 0.039883970 RMS 0.018470335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021826911 RMS 0.007634071 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 --- 0.00430 0.00694 0.00937 0.01561 0.01618 Eigenvalues --- 0.01657 0.02187 0.02237 0.02256 0.02257 Eigenvalues --- 0.02783 0.02821 0.03049 0.03496 0.06440 Eigenvalues --- 0.06625 0.10059 0.10109 0.10290 0.11413 Eigenvalues --- 0.11847 0.12573 0.13530 0.13698 0.14864 Eigenvalues --- 0.14881 0.17648 0.21639 0.34413 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34435 0.34435 Eigenvalues --- 0.34512 0.34593 0.34621 0.35583 0.37224 Eigenvalues --- 0.39069 0.390701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D10 D24 D25 1 0.22896 0.22896 0.22265 0.22265 0.22162 D9 D11 D30 D26 D15 1 0.22162 0.22098 0.22098 0.21798 0.21798 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03646 -0.03646 0.00000 0.01657 2 R2 -0.65772 0.65772 -0.01707 0.00694 3 R3 0.00179 -0.00179 0.00000 0.00937 4 R4 0.00131 -0.00131 -0.00795 0.01561 5 R5 -0.03658 0.03658 0.00000 0.01618 6 R6 0.00000 0.00000 0.00032 0.00430 7 R7 0.65772 -0.65772 0.00295 0.02187 8 R8 -0.00179 0.00179 0.00000 0.02237 9 R9 -0.00131 0.00131 0.00000 0.02256 10 R10 -0.03646 0.03646 0.00057 0.02257 11 R11 -0.00131 0.00131 0.00000 0.02783 12 R12 -0.00179 0.00179 0.00123 0.02821 13 R13 0.03658 -0.03658 0.00000 0.03049 14 R14 0.00000 0.00000 -0.00005 0.03496 15 R15 0.00131 -0.00131 0.00341 0.06440 16 R16 0.00179 -0.00179 -0.01761 0.06625 17 A1 0.07808 -0.07808 0.00816 0.10059 18 A2 0.00891 -0.00891 0.00000 0.10109 19 A3 0.00225 -0.00225 0.00000 0.10290 20 A4 -0.01694 0.01694 0.00000 0.11413 21 A5 -0.00399 0.00399 0.00011 0.11847 22 A6 -0.01567 0.01567 0.00000 0.12573 23 A7 0.00008 -0.00008 -0.00333 0.13530 24 A8 0.01030 -0.01030 0.00000 0.13698 25 A9 -0.01037 0.01037 0.00000 0.14864 26 A10 -0.07806 0.07806 0.00000 0.14881 27 A11 -0.00896 0.00896 0.00009 0.17648 28 A12 -0.00233 0.00233 0.00420 0.21639 29 A13 0.01696 -0.01696 -0.00537 0.34413 30 A14 0.00401 -0.00401 0.00000 0.34427 31 A15 0.01564 -0.01564 0.00008 0.34428 32 A16 -0.07808 0.07808 0.00000 0.34428 33 A17 0.00399 -0.00399 0.00000 0.34434 34 A18 0.01694 -0.01694 -0.00004 0.34435 35 A19 -0.00225 0.00225 0.00000 0.34435 36 A20 -0.00891 0.00891 -0.00776 0.34512 37 A21 0.01567 -0.01567 0.00000 0.34593 38 A22 -0.00008 0.00008 -0.00684 0.34621 39 A23 -0.01030 0.01030 -0.01908 0.35583 40 A24 0.01037 -0.01037 0.00000 0.37224 41 A25 0.07806 -0.07806 0.00000 0.39069 42 A26 -0.00401 0.00401 0.00002 0.39070 43 A27 -0.01696 0.01696 0.000001000.00000 44 A28 0.00233 -0.00233 0.000001000.00000 45 A29 0.00896 -0.00896 0.000001000.00000 46 A30 -0.01564 0.01564 0.000001000.00000 47 D1 0.07127 -0.07127 0.000001000.00000 48 D2 0.07343 -0.07343 0.000001000.00000 49 D3 0.05210 -0.05210 0.000001000.00000 50 D4 0.05425 -0.05425 0.000001000.00000 51 D5 -0.00899 0.00899 0.000001000.00000 52 D6 -0.00684 0.00684 0.000001000.00000 53 D7 -0.00014 0.00014 0.000001000.00000 54 D8 0.03698 -0.03698 0.000001000.00000 55 D9 0.07848 -0.07848 0.000001000.00000 56 D10 -0.07856 0.07856 0.000001000.00000 57 D11 -0.04144 0.04144 0.000001000.00000 58 D12 0.00006 -0.00006 0.000001000.00000 59 D13 -0.03703 0.03703 0.000001000.00000 60 D14 0.00009 -0.00009 0.000001000.00000 61 D15 0.04159 -0.04159 0.000001000.00000 62 D16 0.07138 -0.07138 0.000001000.00000 63 D17 0.05202 -0.05202 0.000001000.00000 64 D18 -0.00898 0.00898 0.000001000.00000 65 D19 0.07357 -0.07357 0.000001000.00000 66 D20 0.05421 -0.05421 0.000001000.00000 67 D21 -0.00679 0.00679 0.000001000.00000 68 D22 0.00014 -0.00014 0.000001000.00000 69 D23 0.03703 -0.03703 0.000001000.00000 70 D24 0.07856 -0.07856 0.000001000.00000 71 D25 -0.07848 0.07848 0.000001000.00000 72 D26 -0.04159 0.04159 0.000001000.00000 73 D27 -0.00006 0.00006 0.000001000.00000 74 D28 -0.03698 0.03698 0.000001000.00000 75 D29 -0.00009 0.00009 0.000001000.00000 76 D30 0.04144 -0.04144 0.000001000.00000 77 D31 -0.07127 0.07127 0.000001000.00000 78 D32 -0.07343 0.07343 0.000001000.00000 79 D33 0.00899 -0.00899 0.000001000.00000 80 D34 0.00684 -0.00684 0.000001000.00000 81 D35 -0.05210 0.05210 0.000001000.00000 82 D36 -0.05425 0.05425 0.000001000.00000 83 D37 -0.07138 0.07138 0.000001000.00000 84 D38 0.00898 -0.00898 0.000001000.00000 85 D39 -0.05202 0.05202 0.000001000.00000 86 D40 -0.07357 0.07357 0.000001000.00000 87 D41 0.00679 -0.00679 0.000001000.00000 88 D42 -0.05421 0.05421 0.000001000.00000 RFO step: Lambda0=1.656900653D-02 Lambda=-1.90924669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04051932 RMS(Int)= 0.00105867 Iteration 2 RMS(Cart)= 0.00097350 RMS(Int)= 0.00043517 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043517 ClnCor: largest displacement from symmetrization is 1.46D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 -0.01812 0.00000 -0.01953 -0.01985 2.64600 R2 6.73875 -0.02183 0.00000 -0.19027 -0.19015 6.54859 R3 2.04694 -0.00685 0.00000 -0.00652 -0.00652 2.04042 R4 2.04246 -0.00951 0.00000 -0.00525 -0.00525 2.03721 R5 2.66519 -0.01861 0.00000 -0.02118 -0.02149 2.64370 R6 2.04870 -0.00578 0.00000 -0.00322 -0.00322 2.04547 R7 6.73875 -0.02183 0.00000 -0.19054 -0.19015 6.54859 R8 2.04631 -0.00663 0.00000 -0.00633 -0.00623 2.04008 R9 2.04246 -0.00951 0.00000 -0.00526 -0.00525 2.03721 R10 2.66585 -0.01812 0.00000 -0.01952 -0.01985 2.64600 R11 2.04246 -0.00951 0.00000 -0.00525 -0.00525 2.03721 R12 2.04694 -0.00685 0.00000 -0.00652 -0.00652 2.04042 R13 2.66519 -0.01861 0.00000 -0.02119 -0.02149 2.64370 R14 2.04870 -0.00578 0.00000 -0.00322 -0.00322 2.04547 R15 2.04246 -0.00951 0.00000 -0.00526 -0.00525 2.03721 R16 2.04631 -0.00663 0.00000 -0.00633 -0.00623 2.04008 A1 0.94044 0.00153 0.00000 0.00136 0.00115 0.94159 A2 1.98280 0.00805 0.00000 0.03149 0.03082 2.01362 A3 2.21144 -0.00597 0.00000 -0.02729 -0.02815 2.18329 A4 2.21253 0.00541 0.00000 0.03893 0.03855 2.25108 A5 1.65690 -0.00069 0.00000 0.01289 0.01303 1.66993 A6 2.08567 -0.00279 0.00000 -0.01046 -0.01186 2.07382 A7 2.20802 0.00564 0.00000 -0.00670 -0.00711 2.20090 A8 2.00026 -0.00148 0.00000 0.00555 0.00569 2.00595 A9 2.00038 -0.00141 0.00000 0.00585 0.00600 2.00639 A10 0.93901 0.00116 0.00000 -0.00225 -0.00241 0.93660 A11 1.98283 0.00824 0.00000 0.03183 0.03128 2.01412 A12 2.21070 -0.00601 0.00000 -0.02709 -0.02776 2.18294 A13 2.21272 0.00554 0.00000 0.03903 0.03878 2.25149 A14 1.65570 -0.00061 0.00000 0.01270 0.01277 1.66847 A15 2.08657 -0.00289 0.00000 -0.01045 -0.01184 2.07473 A16 0.94044 0.00153 0.00000 0.00139 0.00115 0.94159 A17 1.65690 -0.00069 0.00000 0.01288 0.01303 1.66993 A18 2.21253 0.00541 0.00000 0.03893 0.03855 2.25108 A19 2.21144 -0.00597 0.00000 -0.02729 -0.02815 2.18329 A20 1.98280 0.00805 0.00000 0.03150 0.03082 2.01362 A21 2.08567 -0.00279 0.00000 -0.01047 -0.01186 2.07382 A22 2.20802 0.00564 0.00000 -0.00670 -0.00711 2.20090 A23 2.00026 -0.00148 0.00000 0.00555 0.00569 2.00595 A24 2.00038 -0.00141 0.00000 0.00585 0.00600 2.00639 A25 0.93901 0.00116 0.00000 -0.00228 -0.00241 0.93660 A26 1.65570 -0.00061 0.00000 0.01270 0.01277 1.66847 A27 2.21272 0.00554 0.00000 0.03904 0.03878 2.25149 A28 2.21070 -0.00601 0.00000 -0.02709 -0.02776 2.18294 A29 1.98283 0.00824 0.00000 0.03182 0.03128 2.01412 A30 2.08657 -0.00289 0.00000 -0.01045 -0.01184 2.07473 D1 1.05469 0.00174 0.00000 -0.03916 -0.03965 1.01504 D2 -1.65686 -0.00527 0.00000 -0.05385 -0.05421 -1.71107 D3 3.13733 0.00384 0.00000 -0.00934 -0.00947 3.12786 D4 0.42577 -0.00317 0.00000 -0.02403 -0.02403 0.40174 D5 -0.09232 -0.00564 0.00000 -0.09349 -0.09319 -0.18551 D6 -2.80388 -0.01265 0.00000 -0.10818 -0.10775 -2.91163 D7 -3.14021 0.00002 0.00000 0.00150 0.00148 -3.13873 D8 0.82395 0.00830 0.00000 0.04876 0.04911 0.87306 D9 -1.49683 0.00878 0.00000 0.01862 0.01854 -1.47829 D10 1.49852 -0.00881 0.00000 -0.01782 -0.01777 1.48074 D11 -0.82051 -0.00053 0.00000 0.02944 0.02986 -0.79065 D12 -3.14129 -0.00006 0.00000 -0.00070 -0.00072 3.14118 D13 -0.82209 -0.00831 0.00000 -0.04811 -0.04848 -0.87057 D14 -3.14111 -0.00003 0.00000 -0.00084 -0.00085 3.14122 D15 0.82129 0.00045 0.00000 -0.03098 -0.03142 0.78987 D16 -1.05297 -0.00157 0.00000 0.04192 0.04240 -1.01057 D17 -3.13570 -0.00367 0.00000 0.01253 0.01265 -3.12305 D18 0.09121 0.00561 0.00000 0.09174 0.09158 0.18279 D19 1.65856 0.00542 0.00000 0.05655 0.05689 1.71545 D20 -0.42416 0.00332 0.00000 0.02716 0.02714 -0.39702 D21 2.80274 0.01260 0.00000 0.10637 0.10607 2.90881 D22 -3.14021 0.00002 0.00000 0.00150 0.00148 -3.13873 D23 -0.82209 -0.00831 0.00000 -0.04812 -0.04848 -0.87057 D24 1.49852 -0.00881 0.00000 -0.01785 -0.01777 1.48074 D25 -1.49683 0.00878 0.00000 0.01865 0.01854 -1.47829 D26 0.82129 0.00045 0.00000 -0.03097 -0.03142 0.78987 D27 -3.14129 -0.00006 0.00000 -0.00070 -0.00072 3.14118 D28 0.82395 0.00830 0.00000 0.04878 0.04911 0.87306 D29 -3.14111 -0.00003 0.00000 -0.00084 -0.00085 3.14122 D30 -0.82051 -0.00053 0.00000 0.02943 0.02986 -0.79065 D31 1.05469 0.00174 0.00000 -0.03913 -0.03965 1.01504 D32 -1.65686 -0.00527 0.00000 -0.05382 -0.05421 -1.71107 D33 -0.09232 -0.00564 0.00000 -0.09349 -0.09319 -0.18551 D34 -2.80388 -0.01265 0.00000 -0.10818 -0.10775 -2.91163 D35 3.13733 0.00384 0.00000 -0.00931 -0.00947 3.12786 D36 0.42577 -0.00317 0.00000 -0.02400 -0.02403 0.40174 D37 -1.05297 -0.00157 0.00000 0.04195 0.04240 -1.01057 D38 0.09121 0.00561 0.00000 0.09174 0.09158 0.18279 D39 -3.13570 -0.00367 0.00000 0.01255 0.01265 -3.12305 D40 1.65856 0.00542 0.00000 0.05658 0.05689 1.71545 D41 2.80274 0.01260 0.00000 0.10637 0.10607 2.90881 D42 -0.42416 0.00332 0.00000 0.02718 0.02714 -0.39702 Item Value Threshold Converged? Maximum Force 0.021827 0.000450 NO RMS Force 0.007634 0.000300 NO Maximum Displacement 0.107452 0.001800 NO RMS Displacement 0.040546 0.001200 NO Predicted change in Energy=-2.185719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963867 0.619509 0.119259 2 6 0 -2.425301 0.114740 1.309104 3 6 0 -1.554213 0.789483 2.171132 4 6 0 -1.015608 0.127760 -1.187558 5 6 0 -0.137813 0.801091 -0.329259 6 6 0 0.406722 0.294822 0.855789 7 1 0 -3.609477 -0.057332 -0.420107 8 1 0 -2.380080 -0.965157 1.367469 9 1 0 -0.182325 1.881073 -0.386598 10 1 0 0.345831 -0.732740 1.176080 11 1 0 1.052647 0.971433 1.394711 12 1 0 -2.904593 1.647193 -0.200949 13 1 0 -1.230322 0.228292 3.034623 14 1 0 -1.312997 1.838506 2.111602 15 1 0 -1.256162 -0.921498 -1.129492 16 1 0 -1.340043 0.689156 -2.050935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400205 0.000000 3 C 2.495235 1.398987 0.000000 4 C 2.396936 2.867180 3.465367 0.000000 5 C 2.867180 2.896189 2.873722 1.400205 0.000000 6 C 3.465367 2.873722 2.412485 2.495235 1.398987 7 H 1.079742 2.102868 3.414048 2.711346 3.577373 8 H 2.100001 1.082419 2.099213 3.095870 3.320585 9 H 3.095870 3.320585 3.100908 2.100001 1.082419 10 H 3.728210 2.900878 2.630107 2.860202 2.202860 11 H 4.228832 3.582929 2.726107 3.414319 2.101972 12 H 1.078045 2.204176 2.861111 2.617315 2.896105 13 H 3.414319 2.101972 1.079564 4.228832 3.582929 14 H 2.860202 2.202860 1.078043 3.728210 2.900878 15 H 2.617315 2.896105 3.729666 1.078045 2.204176 16 H 2.711346 3.577373 4.228685 1.079742 2.102868 6 7 8 9 10 6 C 0.000000 7 H 4.228685 0.000000 8 H 3.100908 2.351807 0.000000 9 H 2.099213 3.937501 4.000989 0.000000 10 H 1.078043 4.318385 2.742488 3.090781 0.000000 11 H 1.079564 5.107576 3.941413 2.350673 1.857846 12 H 3.729666 1.857498 3.091832 2.738596 4.257410 13 H 2.726107 4.204417 2.350673 3.941413 2.619546 14 H 2.630107 3.908654 3.090781 2.742488 3.199721 15 H 2.861111 2.605398 2.738596 3.091832 2.813835 16 H 3.414048 2.892607 3.937501 2.351807 3.908654 11 12 13 14 15 11 H 0.000000 12 H 4.320015 0.000000 13 H 2.907494 3.909653 0.000000 14 H 2.619546 2.813835 1.857846 0.000000 15 H 3.909653 3.190249 4.320015 4.257410 0.000000 16 H 4.204417 2.605398 5.107576 4.318385 1.857498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021938 1.198267 1.247692 2 6 0 0.601848 1.317102 -0.000244 3 6 0 -0.021938 1.206043 -1.247530 4 6 0 0.021938 -1.198267 1.247692 5 6 0 -0.601848 -1.317102 -0.000244 6 6 0 0.021938 -1.206043 -1.247530 7 1 0 0.629654 1.302048 2.102386 8 1 0 1.664275 1.110030 -0.000870 9 1 0 -1.664275 -1.110030 -0.000870 10 1 0 1.087703 -1.173224 -1.406413 11 1 0 -0.629536 -1.310368 -2.102023 12 1 0 -1.087621 1.166835 1.407415 13 1 0 0.629536 1.310368 -2.102023 14 1 0 -1.087703 1.173224 -1.406413 15 1 0 1.087621 -1.166835 1.407415 16 1 0 -0.629654 -1.302048 2.102386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2967511 3.4485005 2.1977904 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7516354504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 -0.008711 Ang= -1.00 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579308785 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029864431 -0.024197435 0.002519228 2 6 0.011969247 0.026444880 -0.008712943 3 6 0.007572826 -0.026931001 -0.026061326 4 6 -0.010138100 0.026545079 0.026006236 5 6 -0.010348105 -0.026251947 0.011057213 6 6 -0.029032262 0.024377099 -0.004970313 7 1 0.000752745 0.009381950 -0.003430346 8 1 -0.015414600 0.004047315 0.010244656 9 1 0.015338254 -0.004056401 -0.010355056 10 1 0.008147827 0.003250790 -0.010350435 11 1 -0.000901405 -0.009243330 0.003654487 12 1 -0.008376680 -0.003162825 0.010570895 13 1 0.003015981 0.009494987 -0.000596682 14 1 -0.012290900 -0.003743860 0.004359301 15 1 0.012584427 0.003663591 -0.004486239 16 1 -0.002743687 -0.009618893 0.000551324 ------------------------------------------------------------------- Cartesian Forces: Max 0.029864431 RMS 0.014140638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016826483 RMS 0.005734500 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 --- 0.00436 0.00863 0.00921 0.01513 0.01616 Eigenvalues --- 0.01625 0.02199 0.02200 0.02216 0.02244 Eigenvalues --- 0.02674 0.02747 0.03038 0.03478 0.06242 Eigenvalues --- 0.06913 0.09775 0.09981 0.10043 0.11657 Eigenvalues --- 0.11721 0.12479 0.13440 0.13659 0.14908 Eigenvalues --- 0.14925 0.17702 0.21610 0.34419 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34435 0.34435 Eigenvalues --- 0.34513 0.34593 0.34619 0.35479 0.37199 Eigenvalues --- 0.39069 0.390871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D11 1 0.23074 0.23074 0.22276 0.22276 0.22269 D30 D25 D9 D26 D15 1 0.22269 0.22084 0.22084 0.21687 0.21687 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03519 -0.03519 0.00000 0.01625 2 R2 -0.65750 0.65750 -0.01462 0.00863 3 R3 0.00179 -0.00179 0.00000 0.00921 4 R4 0.00131 -0.00131 0.00496 0.01513 5 R5 -0.03553 0.03553 0.00000 0.01616 6 R6 0.00000 0.00000 0.00053 0.00436 7 R7 0.65750 -0.65750 0.00168 0.02199 8 R8 -0.00179 0.00179 0.00000 0.02200 9 R9 -0.00131 0.00131 0.00000 0.02216 10 R10 -0.03519 0.03519 -0.00229 0.02244 11 R11 -0.00131 0.00131 0.00000 0.02674 12 R12 -0.00179 0.00179 0.00069 0.02747 13 R13 0.03553 -0.03553 0.00000 0.03038 14 R14 0.00000 0.00000 -0.00019 0.03478 15 R15 0.00131 -0.00131 0.00215 0.06242 16 R16 0.00179 -0.00179 -0.01396 0.06913 17 A1 0.07695 -0.07695 0.00545 0.09775 18 A2 0.00782 -0.00782 0.00000 0.09981 19 A3 -0.00081 0.00081 0.00000 0.10043 20 A4 -0.01737 0.01737 0.00000 0.11657 21 A5 -0.00103 0.00103 0.00009 0.11721 22 A6 -0.01584 0.01584 0.00000 0.12479 23 A7 0.00024 -0.00024 -0.00241 0.13440 24 A8 0.00973 -0.00973 0.00000 0.13659 25 A9 -0.00996 0.00996 0.00000 0.14908 26 A10 -0.07696 0.07696 -0.00003 0.14925 27 A11 -0.00788 0.00788 -0.00036 0.17702 28 A12 0.00059 -0.00059 0.00198 0.21610 29 A13 0.01737 -0.01737 -0.00320 0.34419 30 A14 0.00119 -0.00119 0.00000 0.34427 31 A15 0.01572 -0.01572 0.00006 0.34428 32 A16 -0.07695 0.07695 0.00000 0.34428 33 A17 0.00103 -0.00103 0.00000 0.34434 34 A18 0.01737 -0.01737 0.00003 0.34435 35 A19 0.00081 -0.00081 0.00000 0.34435 36 A20 -0.00782 0.00782 -0.00532 0.34513 37 A21 0.01584 -0.01584 0.00000 0.34593 38 A22 -0.00024 0.00024 -0.00464 0.34619 39 A23 -0.00973 0.00973 -0.01330 0.35479 40 A24 0.00996 -0.00996 0.00000 0.37199 41 A25 0.07696 -0.07696 0.00000 0.39069 42 A26 -0.00119 0.00119 0.00038 0.39087 43 A27 -0.01737 0.01737 0.000001000.00000 44 A28 -0.00059 0.00059 0.000001000.00000 45 A29 0.00788 -0.00788 0.000001000.00000 46 A30 -0.01572 0.01572 0.000001000.00000 47 D1 0.07050 -0.07050 0.000001000.00000 48 D2 0.07251 -0.07251 0.000001000.00000 49 D3 0.05337 -0.05337 0.000001000.00000 50 D4 0.05538 -0.05538 0.000001000.00000 51 D5 -0.00843 0.00843 0.000001000.00000 52 D6 -0.00643 0.00643 0.000001000.00000 53 D7 -0.00038 0.00038 0.000001000.00000 54 D8 0.03724 -0.03724 0.000001000.00000 55 D9 0.08009 -0.08009 0.000001000.00000 56 D10 -0.08038 0.08038 0.000001000.00000 57 D11 -0.04276 0.04276 0.000001000.00000 58 D12 0.00009 -0.00009 0.000001000.00000 59 D13 -0.03751 0.03751 0.000001000.00000 60 D14 0.00011 -0.00011 0.000001000.00000 61 D15 0.04296 -0.04296 0.000001000.00000 62 D16 0.07079 -0.07079 0.000001000.00000 63 D17 0.05322 -0.05322 0.000001000.00000 64 D18 -0.00847 0.00847 0.000001000.00000 65 D19 0.07283 -0.07283 0.000001000.00000 66 D20 0.05526 -0.05526 0.000001000.00000 67 D21 -0.00644 0.00644 0.000001000.00000 68 D22 0.00038 -0.00038 0.000001000.00000 69 D23 0.03751 -0.03751 0.000001000.00000 70 D24 0.08038 -0.08038 0.000001000.00000 71 D25 -0.08009 0.08009 0.000001000.00000 72 D26 -0.04296 0.04296 0.000001000.00000 73 D27 -0.00009 0.00009 0.000001000.00000 74 D28 -0.03724 0.03724 0.000001000.00000 75 D29 -0.00011 0.00011 0.000001000.00000 76 D30 0.04276 -0.04276 0.000001000.00000 77 D31 -0.07050 0.07050 0.000001000.00000 78 D32 -0.07251 0.07251 0.000001000.00000 79 D33 0.00843 -0.00843 0.000001000.00000 80 D34 0.00643 -0.00643 0.000001000.00000 81 D35 -0.05337 0.05337 0.000001000.00000 82 D36 -0.05538 0.05538 0.000001000.00000 83 D37 -0.07079 0.07079 0.000001000.00000 84 D38 0.00847 -0.00847 0.000001000.00000 85 D39 -0.05322 0.05322 0.000001000.00000 86 D40 -0.07283 0.07283 0.000001000.00000 87 D41 0.00644 -0.00644 0.000001000.00000 88 D42 -0.05526 0.05526 0.000001000.00000 RFO step: Lambda0=1.624695471D-02 Lambda=-1.39415963D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.03939587 RMS(Int)= 0.00151859 Iteration 2 RMS(Cart)= 0.00163473 RMS(Int)= 0.00065786 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00065786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065786 ClnCor: largest displacement from symmetrization is 6.11D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64600 -0.01162 0.00000 -0.01170 -0.01187 2.63414 R2 6.54859 -0.01683 0.00000 -0.18418 -0.18461 6.36399 R3 2.04042 -0.00462 0.00000 -0.00487 -0.00487 2.03554 R4 2.03721 -0.00662 0.00000 -0.00368 -0.00368 2.03353 R5 2.64370 -0.01332 0.00000 -0.01820 -0.01837 2.62533 R6 2.04547 -0.00413 0.00000 -0.00273 -0.00273 2.04274 R7 6.54859 -0.01683 0.00000 -0.18531 -0.18461 6.36399 R8 2.04008 -0.00451 0.00000 -0.00480 -0.00440 2.03568 R9 2.03721 -0.00663 0.00000 -0.00375 -0.00373 2.03347 R10 2.64600 -0.01162 0.00000 -0.01164 -0.01187 2.63414 R11 2.03721 -0.00662 0.00000 -0.00368 -0.00368 2.03353 R12 2.04042 -0.00462 0.00000 -0.00487 -0.00487 2.03554 R13 2.64370 -0.01332 0.00000 -0.01826 -0.01837 2.62533 R14 2.04547 -0.00413 0.00000 -0.00273 -0.00273 2.04274 R15 2.03721 -0.00663 0.00000 -0.00375 -0.00373 2.03347 R16 2.04008 -0.00451 0.00000 -0.00480 -0.00440 2.03568 A1 0.94159 0.00247 0.00000 0.01967 0.01945 0.96105 A2 2.01362 0.00549 0.00000 0.02601 0.02426 2.03788 A3 2.18329 -0.00454 0.00000 -0.02835 -0.03004 2.15325 A4 2.25108 0.00475 0.00000 0.05109 0.05036 2.30144 A5 1.66993 -0.00100 0.00000 0.00915 0.00958 1.67951 A6 2.07382 -0.00223 0.00000 -0.01451 -0.01666 2.05716 A7 2.20090 0.00238 0.00000 -0.01357 -0.01379 2.18711 A8 2.00595 -0.00043 0.00000 0.00702 0.00709 2.01304 A9 2.00639 -0.00021 0.00000 0.00795 0.00808 2.01446 A10 0.93660 0.00123 0.00000 0.00524 0.00518 0.94178 A11 2.01412 0.00610 0.00000 0.02755 0.02655 2.04067 A12 2.18294 -0.00476 0.00000 -0.02634 -0.02713 2.15581 A13 2.25149 0.00512 0.00000 0.05112 0.05086 2.30236 A14 1.66847 -0.00089 0.00000 0.00745 0.00757 1.67603 A15 2.07473 -0.00244 0.00000 -0.01428 -0.01623 2.05850 A16 0.94159 0.00247 0.00000 0.01980 0.01945 0.96105 A17 1.66993 -0.00100 0.00000 0.00915 0.00958 1.67951 A18 2.25108 0.00475 0.00000 0.05106 0.05036 2.30144 A19 2.18329 -0.00454 0.00000 -0.02835 -0.03004 2.15325 A20 2.01362 0.00549 0.00000 0.02603 0.02426 2.03788 A21 2.07382 -0.00223 0.00000 -0.01454 -0.01666 2.05716 A22 2.20090 0.00238 0.00000 -0.01357 -0.01379 2.18711 A23 2.00595 -0.00043 0.00000 0.00703 0.00709 2.01304 A24 2.00639 -0.00021 0.00000 0.00793 0.00808 2.01446 A25 0.93660 0.00123 0.00000 0.00510 0.00518 0.94178 A26 1.66847 -0.00089 0.00000 0.00746 0.00757 1.67603 A27 2.25149 0.00512 0.00000 0.05115 0.05086 2.30236 A28 2.18294 -0.00476 0.00000 -0.02634 -0.02713 2.15581 A29 2.01412 0.00610 0.00000 0.02754 0.02655 2.04067 A30 2.07473 -0.00244 0.00000 -0.01425 -0.01623 2.05850 D1 1.01504 0.00000 0.00000 -0.05921 -0.05982 0.95522 D2 -1.71107 -0.00479 0.00000 -0.06558 -0.06613 -1.77720 D3 3.12786 0.00309 0.00000 -0.00815 -0.00815 3.11971 D4 0.40174 -0.00171 0.00000 -0.01453 -0.01445 0.38729 D5 -0.18551 -0.00573 0.00000 -0.12422 -0.12365 -0.30916 D6 -2.91163 -0.01052 0.00000 -0.13059 -0.12995 -3.04159 D7 -3.13873 0.00009 0.00000 0.00671 0.00667 -3.13206 D8 0.87306 0.00628 0.00000 0.05095 0.05138 0.92444 D9 -1.47829 0.00645 0.00000 0.01637 0.01646 -1.46183 D10 1.48074 -0.00656 0.00000 -0.01199 -0.01222 1.46852 D11 -0.79065 -0.00037 0.00000 0.03224 0.03249 -0.75816 D12 3.14118 -0.00021 0.00000 -0.00234 -0.00242 3.13876 D13 -0.87057 -0.00625 0.00000 -0.04827 -0.04877 -0.91934 D14 3.14122 -0.00006 0.00000 -0.00403 -0.00406 3.13716 D15 0.78987 0.00011 0.00000 -0.03861 -0.03897 0.75089 D16 -1.01057 0.00060 0.00000 0.07079 0.07132 -0.93926 D17 -3.12305 -0.00243 0.00000 0.02227 0.02212 -3.10093 D18 0.18279 0.00554 0.00000 0.11655 0.11655 0.29934 D19 1.71545 0.00535 0.00000 0.07698 0.07742 1.79287 D20 -0.39702 0.00233 0.00000 0.02846 0.02823 -0.36880 D21 2.90881 0.01029 0.00000 0.12273 0.12266 3.03147 D22 -3.13873 0.00009 0.00000 0.00671 0.00667 -3.13206 D23 -0.87057 -0.00625 0.00000 -0.04833 -0.04877 -0.91934 D24 1.48074 -0.00656 0.00000 -0.01213 -0.01222 1.46852 D25 -1.47829 0.00645 0.00000 0.01650 0.01646 -1.46183 D26 0.78987 0.00011 0.00000 -0.03854 -0.03897 0.75089 D27 3.14118 -0.00021 0.00000 -0.00234 -0.00242 3.13876 D28 0.87306 0.00628 0.00000 0.05102 0.05138 0.92444 D29 3.14122 -0.00006 0.00000 -0.00403 -0.00406 3.13716 D30 -0.79065 -0.00037 0.00000 0.03217 0.03249 -0.75816 D31 1.01504 0.00000 0.00000 -0.05909 -0.05982 0.95522 D32 -1.71107 -0.00479 0.00000 -0.06546 -0.06613 -1.77720 D33 -0.18551 -0.00573 0.00000 -0.12423 -0.12365 -0.30916 D34 -2.91163 -0.01052 0.00000 -0.13060 -0.12995 -3.04159 D35 3.12786 0.00309 0.00000 -0.00806 -0.00815 3.11971 D36 0.40174 -0.00171 0.00000 -0.01443 -0.01445 0.38729 D37 -1.01057 0.00060 0.00000 0.07091 0.07132 -0.93926 D38 0.18279 0.00554 0.00000 0.11653 0.11655 0.29934 D39 -3.12305 -0.00243 0.00000 0.02236 0.02212 -3.10093 D40 1.71545 0.00535 0.00000 0.07710 0.07742 1.79287 D41 2.90881 0.01029 0.00000 0.12272 0.12266 3.03147 D42 -0.39702 0.00233 0.00000 0.02855 0.02823 -0.36880 Item Value Threshold Converged? Maximum Force 0.016826 0.000450 NO RMS Force 0.005735 0.000300 NO Maximum Displacement 0.116514 0.001800 NO RMS Displacement 0.039296 0.001200 NO Predicted change in Energy=-1.865722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902211 0.595709 0.092408 2 6 0 -2.408533 0.101148 1.298525 3 6 0 -1.523361 0.766795 2.137240 4 6 0 -1.064385 0.153093 -1.142083 5 6 0 -0.154675 0.814672 -0.318817 6 6 0 0.362436 0.315912 0.870255 7 1 0 -3.567336 -0.047161 -0.459504 8 1 0 -2.420188 -0.975307 1.396555 9 1 0 -0.141738 1.891280 -0.414991 10 1 0 0.324490 -0.723826 1.144897 11 1 0 1.028897 0.959263 1.420132 12 1 0 -2.868886 1.636607 -0.178529 13 1 0 -1.199126 0.241348 3.019970 14 1 0 -1.333760 1.824581 2.081900 15 1 0 -1.248801 -0.905787 -1.089634 16 1 0 -1.390955 0.677941 -2.024221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393924 0.000000 3 C 2.472212 1.389265 0.000000 4 C 2.257760 2.786755 3.367677 0.000000 5 C 2.786755 2.864400 2.812083 1.393924 0.000000 6 C 3.367677 2.812083 2.316199 2.472212 1.389265 7 H 1.077163 2.110802 3.403445 2.602072 3.522613 8 H 2.097912 1.080973 2.094716 3.091306 3.358433 9 H 3.091306 3.358433 3.112432 2.097912 1.080973 10 H 3.641497 2.858951 2.573179 2.815713 2.176932 11 H 4.165169 3.545008 2.658065 3.405391 2.108482 12 H 1.076098 2.179736 2.815990 2.526950 2.839402 13 H 3.405391 2.108482 1.077235 4.165169 3.545008 14 H 2.815713 2.176932 1.076068 3.641497 2.858951 15 H 2.526950 2.839402 3.644945 1.076098 2.179736 16 H 2.602072 3.522613 4.164515 1.077163 2.110802 6 7 8 9 10 6 C 0.000000 7 H 4.164515 0.000000 8 H 3.112432 2.371151 0.000000 9 H 2.094716 3.936275 4.085384 0.000000 10 H 1.076068 4.263600 2.767640 3.080487 0.000000 11 H 1.077235 5.066683 3.954656 2.367851 1.845191 12 H 3.644945 1.844412 3.082907 2.749202 4.185780 13 H 2.658065 4.218814 2.367851 3.954656 2.601704 14 H 2.573179 3.866654 3.080487 2.767640 3.181532 15 H 2.815990 2.551451 2.749202 3.082907 2.738884 16 H 3.403445 2.776823 3.936275 2.371151 3.866654 11 12 13 14 15 11 H 0.000000 12 H 4.266993 0.000000 13 H 2.835308 3.868494 0.000000 14 H 2.601704 2.738884 1.845191 0.000000 15 H 3.868494 3.149374 4.266993 4.185780 0.000000 16 H 4.218814 2.551451 5.066683 4.263600 1.844412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062876 1.127128 1.236200 2 6 0 0.550317 1.322252 -0.000306 3 6 0 -0.062876 1.156391 -1.235839 4 6 0 0.062876 -1.127128 1.236200 5 6 0 -0.550317 -1.322252 -0.000306 6 6 0 0.062876 -1.156391 -1.235839 7 1 0 0.549431 1.275073 2.109969 8 1 0 1.627695 1.234179 -0.001436 9 1 0 -1.627695 -1.234179 -0.001436 10 1 0 1.129985 -1.119675 -1.369460 11 1 0 -0.550287 -1.306494 -2.108728 12 1 0 -1.130267 1.096420 1.369325 13 1 0 0.550287 1.306494 -2.108728 14 1 0 -1.129985 1.119675 -1.369460 15 1 0 1.130267 -1.096420 1.369325 16 1 0 -0.549431 -1.275073 2.109969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742330 3.6503163 2.2912554 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8535925192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.000000 0.000000 -0.020199 Ang= -2.31 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597645874 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025220768 -0.015259866 -0.004007463 2 6 0.009268665 0.013941307 -0.000288547 3 6 0.003009929 -0.018488014 -0.019518993 4 6 -0.013878927 0.016609666 0.020408448 5 6 -0.002499124 -0.013135660 0.010077712 6 6 -0.020667733 0.016386547 -0.006015257 7 1 -0.000469315 0.006691112 -0.002122938 8 1 -0.011719599 0.003582696 0.007582494 9 1 0.011508037 -0.003607874 -0.007888425 10 1 0.005890321 0.002435484 -0.006876026 11 1 -0.000649599 -0.006289861 0.002731191 12 1 -0.007240877 -0.002067765 0.007652360 13 1 0.002292819 0.006485422 -0.000354996 14 1 -0.008313941 -0.002723920 0.003371324 15 1 0.009545881 0.002342085 -0.004319186 16 1 -0.001297303 -0.006901358 -0.000431697 ------------------------------------------------------------------- Cartesian Forces: Max 0.025220768 RMS 0.010010436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012011568 RMS 0.004128093 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 --- 0.00440 0.00830 0.00896 0.01456 0.01506 Eigenvalues --- 0.01620 0.02150 0.02177 0.02205 0.02303 Eigenvalues --- 0.02572 0.02698 0.03095 0.03567 0.06034 Eigenvalues --- 0.06881 0.09401 0.09597 0.09756 0.11530 Eigenvalues --- 0.12167 0.12325 0.13283 0.13681 0.14909 Eigenvalues --- 0.14922 0.17910 0.21470 0.34422 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34435 0.34435 Eigenvalues --- 0.34512 0.34593 0.34617 0.35541 0.37357 Eigenvalues --- 0.39068 0.392081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D10 D30 1 0.23268 0.23268 0.22511 0.22511 0.22470 D11 D25 D9 D22 D7 1 0.22470 0.22027 0.22027 0.21270 0.21270 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9974 Tangent TS vect // Eig F Eigenval 1 R1 0.03324 -0.00562 0.00000 0.01456 2 R2 -0.65773 0.65986 -0.02462 0.00830 3 R3 0.00179 0.00000 0.00000 0.00896 4 R4 0.00131 0.00000 0.00220 0.00440 5 R5 -0.03451 0.00527 0.00568 0.01506 6 R6 0.00000 0.00000 0.00000 0.01620 7 R7 0.65773 -0.65986 0.00000 0.02150 8 R8 -0.00179 0.00000 0.00039 0.02177 9 R9 -0.00131 0.00000 0.00000 0.02205 10 R10 -0.03324 0.00562 -0.00549 0.02303 11 R11 -0.00131 0.00000 0.00000 0.02572 12 R12 -0.00179 0.00000 -0.00135 0.02698 13 R13 0.03451 -0.00527 0.00000 0.03095 14 R14 0.00000 0.00000 -0.00160 0.03567 15 R15 0.00131 0.00000 0.00699 0.06034 16 R16 0.00179 0.00000 -0.01895 0.06881 17 A1 0.07597 -0.07925 0.00647 0.09401 18 A2 0.00600 -0.00392 0.00000 0.09597 19 A3 -0.00469 0.00841 0.00000 0.09756 20 A4 -0.01686 0.00992 -0.00032 0.11530 21 A5 0.00158 0.00491 0.00000 0.12167 22 A6 -0.01630 0.01230 0.00000 0.12325 23 A7 0.00088 -0.00040 -0.00333 0.13283 24 A8 0.00969 0.00006 0.00000 0.13681 25 A9 -0.01054 -0.00011 0.00000 0.14909 26 A10 -0.07607 0.07982 -0.00034 0.14922 27 A11 -0.00619 0.00530 -0.00382 0.17910 28 A12 0.00385 -0.00990 -0.00004 0.21470 29 A13 0.01677 -0.01019 -0.00333 0.34422 30 A14 -0.00080 -0.00334 0.00000 0.34427 31 A15 0.01578 -0.01172 -0.00006 0.34428 32 A16 -0.07597 0.07925 0.00000 0.34428 33 A17 -0.00158 -0.00491 0.00000 0.34434 34 A18 0.01686 -0.00992 -0.00003 0.34435 35 A19 0.00469 -0.00841 0.00000 0.34435 36 A20 -0.00600 0.00392 -0.00691 0.34512 37 A21 0.01630 -0.01230 0.00000 0.34593 38 A22 -0.00088 0.00040 -0.00605 0.34617 39 A23 -0.00969 -0.00006 -0.01491 0.35541 40 A24 0.01054 0.00011 0.00000 0.37357 41 A25 0.07607 -0.07982 0.00000 0.39068 42 A26 0.00080 0.00334 0.00533 0.39208 43 A27 -0.01677 0.01019 0.000001000.00000 44 A28 -0.00385 0.00990 0.000001000.00000 45 A29 0.00619 -0.00530 0.000001000.00000 46 A30 -0.01578 0.01172 0.000001000.00000 47 D1 0.06779 -0.06532 0.000001000.00000 48 D2 0.06990 -0.06403 0.000001000.00000 49 D3 0.05448 -0.06203 0.000001000.00000 50 D4 0.05659 -0.06073 0.000001000.00000 51 D5 -0.00831 0.00738 0.000001000.00000 52 D6 -0.00620 0.00867 0.000001000.00000 53 D7 -0.00136 0.00244 0.000001000.00000 54 D8 0.03681 -0.04177 0.000001000.00000 55 D9 0.08172 -0.07821 0.000001000.00000 56 D10 -0.08289 0.07942 0.000001000.00000 57 D11 -0.04473 0.03521 0.000001000.00000 58 D12 0.00019 -0.00123 0.000001000.00000 59 D13 -0.03793 0.03990 0.000001000.00000 60 D14 0.00023 -0.00431 0.000001000.00000 61 D15 0.04515 -0.04075 0.000001000.00000 62 D16 0.06890 -0.06534 0.000001000.00000 63 D17 0.05414 -0.05969 0.000001000.00000 64 D18 -0.00858 0.01530 0.000001000.00000 65 D19 0.07096 -0.06660 0.000001000.00000 66 D20 0.05619 -0.06095 0.000001000.00000 67 D21 -0.00653 0.01404 0.000001000.00000 68 D22 0.00136 -0.00244 0.000001000.00000 69 D23 0.03793 -0.03990 0.000001000.00000 70 D24 0.08289 -0.07942 0.000001000.00000 71 D25 -0.08172 0.07821 0.000001000.00000 72 D26 -0.04515 0.04075 0.000001000.00000 73 D27 -0.00019 0.00123 0.000001000.00000 74 D28 -0.03681 0.04177 0.000001000.00000 75 D29 -0.00023 0.00431 0.000001000.00000 76 D30 0.04473 -0.03521 0.000001000.00000 77 D31 -0.06779 0.06532 0.000001000.00000 78 D32 -0.06990 0.06403 0.000001000.00000 79 D33 0.00831 -0.00738 0.000001000.00000 80 D34 0.00620 -0.00867 0.000001000.00000 81 D35 -0.05448 0.06203 0.000001000.00000 82 D36 -0.05659 0.06073 0.000001000.00000 83 D37 -0.06890 0.06534 0.000001000.00000 84 D38 0.00858 -0.01530 0.000001000.00000 85 D39 -0.05414 0.05969 0.000001000.00000 86 D40 -0.07096 0.06660 0.000001000.00000 87 D41 0.00653 -0.01404 0.000001000.00000 88 D42 -0.05619 0.06095 0.000001000.00000 RFO step: Lambda0=1.456065758D-02 Lambda=-2.54190598D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.04914210 RMS(Int)= 0.00223783 Iteration 2 RMS(Cart)= 0.00241487 RMS(Int)= 0.00101248 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00101247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101247 ClnCor: largest displacement from symmetrization is 1.54D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 -0.00296 0.00000 0.00383 0.00423 2.63836 R2 6.36399 -0.01201 0.00000 -0.17044 -0.17091 6.19307 R3 2.03554 -0.00262 0.00000 -0.00394 -0.00394 2.03161 R4 2.03353 -0.00415 0.00000 -0.00432 -0.00432 2.02921 R5 2.62533 -0.01042 0.00000 -0.02719 -0.02679 2.59854 R6 2.04274 -0.00275 0.00000 -0.00381 -0.00381 2.03894 R7 6.36399 -0.01201 0.00000 -0.17072 -0.17091 6.19307 R8 2.03568 -0.00276 0.00000 -0.00444 -0.00434 2.03134 R9 2.03347 -0.00432 0.00000 -0.00505 -0.00503 2.02844 R10 2.63414 -0.00296 0.00000 0.00384 0.00423 2.63836 R11 2.03353 -0.00415 0.00000 -0.00432 -0.00432 2.02921 R12 2.03554 -0.00262 0.00000 -0.00394 -0.00394 2.03161 R13 2.62533 -0.01042 0.00000 -0.02719 -0.02679 2.59854 R14 2.04274 -0.00275 0.00000 -0.00381 -0.00381 2.03894 R15 2.03347 -0.00432 0.00000 -0.00505 -0.00503 2.02844 R16 2.03568 -0.00276 0.00000 -0.00444 -0.00434 2.03134 A1 0.96105 0.00434 0.00000 0.04697 0.04682 1.00787 A2 2.03788 0.00234 0.00000 0.02117 0.01753 2.05541 A3 2.15325 -0.00296 0.00000 -0.03550 -0.03856 2.11469 A4 2.30144 0.00323 0.00000 0.05442 0.05298 2.35442 A5 1.67951 -0.00096 0.00000 0.00754 0.00931 1.68882 A6 2.05716 -0.00150 0.00000 -0.02231 -0.02513 2.03203 A7 2.18711 -0.00069 0.00000 -0.02649 -0.02585 2.16126 A8 2.01304 0.00045 0.00000 0.01283 0.01244 2.02547 A9 2.01446 0.00125 0.00000 0.01664 0.01651 2.03097 A10 0.94178 -0.00069 0.00000 -0.01310 -0.01234 0.92944 A11 2.04067 0.00505 0.00000 0.03374 0.03314 2.07381 A12 2.15581 -0.00398 0.00000 -0.02839 -0.02868 2.12713 A13 2.30236 0.00466 0.00000 0.05551 0.05513 2.35749 A14 1.67603 -0.00088 0.00000 -0.00050 -0.00129 1.67475 A15 2.05850 -0.00212 0.00000 -0.01917 -0.01999 2.03851 A16 0.96105 0.00434 0.00000 0.04700 0.04682 1.00787 A17 1.67951 -0.00096 0.00000 0.00754 0.00931 1.68882 A18 2.30144 0.00323 0.00000 0.05442 0.05298 2.35442 A19 2.15325 -0.00296 0.00000 -0.03550 -0.03856 2.11469 A20 2.03788 0.00234 0.00000 0.02117 0.01753 2.05541 A21 2.05716 -0.00150 0.00000 -0.02232 -0.02513 2.03203 A22 2.18711 -0.00069 0.00000 -0.02649 -0.02585 2.16126 A23 2.01304 0.00045 0.00000 0.01283 0.01244 2.02547 A24 2.01446 0.00125 0.00000 0.01664 0.01651 2.03097 A25 0.94178 -0.00069 0.00000 -0.01313 -0.01234 0.92944 A26 1.67603 -0.00088 0.00000 -0.00050 -0.00129 1.67475 A27 2.30236 0.00466 0.00000 0.05551 0.05513 2.35749 A28 2.15581 -0.00398 0.00000 -0.02838 -0.02868 2.12713 A29 2.04067 0.00505 0.00000 0.03373 0.03314 2.07381 A30 2.05850 -0.00212 0.00000 -0.01917 -0.01999 2.03851 D1 0.95522 0.00003 0.00000 -0.04002 -0.04064 0.91458 D2 -1.77720 -0.00314 0.00000 -0.05328 -0.05409 -1.83129 D3 3.11971 0.00341 0.00000 0.02258 0.02301 -3.14047 D4 0.38729 0.00024 0.00000 0.00932 0.00956 0.39685 D5 -0.30916 -0.00525 0.00000 -0.12774 -0.12638 -0.43554 D6 -3.04159 -0.00842 0.00000 -0.14100 -0.13983 3.10177 D7 -3.13206 0.00031 0.00000 0.02145 0.02144 -3.11063 D8 0.92444 0.00448 0.00000 0.05256 0.05279 0.97723 D9 -1.46183 0.00427 0.00000 0.02518 0.02551 -1.43632 D10 1.46852 -0.00477 0.00000 -0.01559 -0.01618 1.45234 D11 -0.75816 -0.00060 0.00000 0.01552 0.01517 -0.74299 D12 3.13876 -0.00080 0.00000 -0.01187 -0.01211 3.12665 D13 -0.91934 -0.00439 0.00000 -0.04805 -0.04845 -0.96779 D14 3.13716 -0.00022 0.00000 -0.01694 -0.01709 3.12007 D15 0.75089 -0.00043 0.00000 -0.04433 -0.04437 0.70652 D16 -0.93926 0.00233 0.00000 0.08303 0.08327 -0.85599 D17 -3.10093 -0.00067 0.00000 0.03373 0.03351 -3.06742 D18 0.29934 0.00427 0.00000 0.09812 0.09837 0.39771 D19 1.79287 0.00534 0.00000 0.09550 0.09588 1.88875 D20 -0.36880 0.00234 0.00000 0.04620 0.04612 -0.32268 D21 3.03147 0.00727 0.00000 0.11059 0.11098 -3.14073 D22 -3.13206 0.00031 0.00000 0.02145 0.02144 -3.11063 D23 -0.91934 -0.00439 0.00000 -0.04807 -0.04845 -0.96779 D24 1.46852 -0.00477 0.00000 -0.01563 -0.01618 1.45234 D25 -1.46183 0.00427 0.00000 0.02521 0.02551 -1.43632 D26 0.75089 -0.00043 0.00000 -0.04431 -0.04437 0.70652 D27 3.13876 -0.00080 0.00000 -0.01187 -0.01211 3.12665 D28 0.92444 0.00448 0.00000 0.05258 0.05279 0.97723 D29 3.13716 -0.00022 0.00000 -0.01694 -0.01709 3.12007 D30 -0.75816 -0.00060 0.00000 0.01550 0.01517 -0.74299 D31 0.95522 0.00003 0.00000 -0.03999 -0.04064 0.91458 D32 -1.77720 -0.00314 0.00000 -0.05325 -0.05409 -1.83129 D33 -0.30916 -0.00525 0.00000 -0.12774 -0.12638 -0.43554 D34 -3.04159 -0.00842 0.00000 -0.14100 -0.13983 3.10177 D35 3.11971 0.00341 0.00000 0.02261 0.02301 -3.14047 D36 0.38729 0.00024 0.00000 0.00935 0.00956 0.39685 D37 -0.93926 0.00233 0.00000 0.08306 0.08327 -0.85599 D38 0.29934 0.00427 0.00000 0.09811 0.09837 0.39771 D39 -3.10093 -0.00067 0.00000 0.03376 0.03351 -3.06742 D40 1.79287 0.00534 0.00000 0.09553 0.09588 1.88875 D41 3.03147 0.00727 0.00000 0.11059 0.11098 -3.14073 D42 -0.36880 0.00234 0.00000 0.04623 0.04612 -0.32268 Item Value Threshold Converged? Maximum Force 0.012012 0.000450 NO RMS Force 0.004128 0.000300 NO Maximum Displacement 0.159751 0.001800 NO RMS Displacement 0.048450 0.001200 NO Predicted change in Energy=-1.465979D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817674 0.572672 0.054849 2 6 0 -2.398169 0.081604 1.292644 3 6 0 -1.527390 0.745486 2.124435 4 6 0 -1.131222 0.178237 -1.078928 5 6 0 -0.165340 0.834181 -0.313370 6 6 0 0.350311 0.335299 0.859699 7 1 0 -3.502611 -0.027824 -0.516172 8 1 0 -2.469282 -0.986536 1.427456 9 1 0 -0.096344 1.902068 -0.451244 10 1 0 0.329081 -0.713445 1.087477 11 1 0 1.040380 0.939181 1.420611 12 1 0 -2.816369 1.625873 -0.154521 13 1 0 -1.204305 0.262180 3.028604 14 1 0 -1.388077 1.808283 2.067412 15 1 0 -1.245957 -0.888463 -1.033585 16 1 0 -1.465289 0.657460 -1.981448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396162 0.000000 3 C 2.444971 1.375090 0.000000 4 C 2.070061 2.690511 3.277233 0.000000 5 C 2.690511 2.851522 2.793912 1.396162 0.000000 6 C 3.277233 2.793912 2.300777 2.444971 1.375090 7 H 1.075080 2.122164 3.387079 2.445944 3.452760 8 H 2.106313 1.078959 2.091133 3.070678 3.413741 9 H 3.070678 3.413741 3.165391 2.106313 1.078959 10 H 3.552813 2.848172 2.578807 2.760596 2.145220 11 H 4.109040 3.546185 2.669518 3.397438 2.114587 12 H 1.073811 2.157300 2.762280 2.406221 2.771275 13 H 3.397438 2.114587 1.074938 4.109040 3.546185 14 H 2.760596 2.145220 1.073404 3.552813 2.848172 15 H 2.406221 2.771275 3.566803 1.073811 2.157300 16 H 2.445944 3.452760 4.107296 1.075080 2.122164 6 7 8 9 10 6 C 0.000000 7 H 4.107296 0.000000 8 H 3.165391 2.400955 0.000000 9 H 2.091133 3.915527 4.183823 0.000000 10 H 1.073404 4.209943 2.832136 3.064238 0.000000 11 H 1.074938 5.032394 4.003268 2.392307 1.829781 12 H 3.566803 1.826590 3.073727 2.750066 4.112034 13 H 2.669518 4.234589 2.392307 4.003268 2.659153 14 H 2.578807 3.810176 3.064238 2.832136 3.204375 15 H 2.762280 2.470001 2.750066 3.073727 2.647693 16 H 3.387079 2.601409 3.915527 2.400955 3.810176 11 12 13 14 15 11 H 0.000000 12 H 4.222215 0.000000 13 H 2.842988 3.819777 0.000000 14 H 2.659153 2.647693 1.829781 0.000000 15 H 3.819777 3.092060 4.222215 4.112034 0.000000 16 H 4.234589 2.470001 5.032394 4.209943 1.826590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128165 1.027065 1.220838 2 6 0 0.469721 1.346163 0.000193 3 6 0 -0.128165 1.143227 -1.221372 4 6 0 0.128165 -1.027065 1.220838 5 6 0 -0.469721 -1.346163 0.000193 6 6 0 0.128165 -1.143227 -1.221372 7 1 0 0.427892 1.228308 2.118668 8 1 0 1.546890 1.408270 0.002058 9 1 0 -1.546890 -1.408270 0.002058 10 1 0 1.193896 -1.068464 -1.325413 11 1 0 -0.432304 -1.354164 -2.114048 12 1 0 -1.196251 0.979383 1.320780 13 1 0 0.432304 1.354164 -2.114048 14 1 0 -1.193896 1.068464 -1.325413 15 1 0 1.196251 -0.979383 1.320780 16 1 0 -0.427892 -1.228308 2.118668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4706595 3.8125943 2.3739693 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6886536977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\boat from anti2\react-product boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.000000 0.000000 -0.033274 Ang= -3.81 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613518566 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026572109 -0.007346867 -0.022926950 2 6 0.013779035 0.004547105 0.017956118 3 6 -0.014088895 -0.012628617 -0.010295409 4 6 -0.031374293 0.006775356 0.015982704 5 6 0.012167840 -0.001459150 0.019564629 6 6 -0.005542103 0.010292319 -0.018092199 7 1 -0.003729353 0.004549635 0.000290281 8 1 -0.008025590 0.002407885 0.004615135 9 1 0.007339486 -0.002489539 -0.005607282 10 1 0.001567833 0.001093170 -0.001927611 11 1 -0.001397958 -0.002403970 0.002477850 12 1 -0.007693885 0.000471203 0.005747650 13 1 0.002621088 0.002549535 -0.000709131 14 1 -0.002269554 -0.001176682 0.000912881 15 1 0.008127757 -0.000419568 -0.005120244 16 1 0.001946482 -0.004761815 -0.002868421 ------------------------------------------------------------------- Cartesian Forces: Max 0.031374293 RMS 0.010252088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015606455 RMS 0.005164396 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 --- -0.02370 0.00452 0.00868 0.01444 0.01495 Eigenvalues --- 0.01621 0.02052 0.02131 0.02278 0.02362 Eigenvalues --- 0.02536 0.02704 0.03213 0.04175 0.05595 Eigenvalues --- 0.07310 0.08961 0.09024 0.09468 0.11381 Eigenvalues --- 0.12079 0.12584 0.13162 0.14003 0.14907 Eigenvalues --- 0.14925 0.18524 0.21278 0.34423 0.34427 Eigenvalues --- 0.34428 0.34428 0.34434 0.34435 0.34435 Eigenvalues --- 0.34518 0.34593 0.34614 0.35604 0.37345 Eigenvalues --- 0.39051 0.393741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D34 D5 D33 R2 1 0.25570 0.25570 0.24977 0.24977 0.22983 R7 D19 D40 D16 D37 1 0.22983 -0.22005 -0.22005 -0.21792 -0.21792 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9956 Tangent TS vect // Eig F Eigenval 1 R1 0.02965 -0.00668 0.00000 0.01444 2 R2 -0.65712 0.65597 -0.00097 0.00452 3 R3 0.00179 0.00000 0.00000 0.00868 4 R4 0.00131 0.00000 -0.03610 -0.02370 5 R5 -0.03452 0.00527 0.00138 0.01495 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65712 -0.65597 0.00000 0.02052 8 R8 -0.00179 0.00000 -0.00059 0.02131 9 R9 -0.00131 0.00000 0.00000 0.02278 10 R10 -0.02965 0.00668 -0.00271 0.02362 11 R11 -0.00131 0.00000 0.00000 0.02536 12 R12 -0.00179 0.00000 0.00172 0.02704 13 R13 0.03452 -0.00527 0.00000 0.03213 14 R14 0.00000 0.00000 -0.00103 0.04175 15 R15 0.00131 0.00000 0.00804 0.05595 16 R16 0.00179 0.00000 -0.00767 0.07310 17 A1 0.07508 -0.07786 0.00000 0.08961 18 A2 0.00343 -0.00503 0.00287 0.09024 19 A3 -0.00927 0.00392 0.00000 0.09468 20 A4 -0.01707 0.01319 -0.00210 0.11381 21 A5 0.00536 0.01148 0.00000 0.12079 22 A6 -0.01745 0.01617 0.00000 0.12584 23 A7 0.00308 -0.00196 -0.00208 0.13162 24 A8 0.00858 0.00018 0.00000 0.14003 25 A9 -0.01160 -0.00005 0.00000 0.14907 26 A10 -0.07560 0.07916 -0.00104 0.14925 27 A11 -0.00435 0.01001 -0.01574 0.18524 28 A12 0.00610 -0.00976 -0.00160 0.21278 29 A13 0.01672 -0.01493 -0.00137 0.34423 30 A14 -0.00224 -0.00676 0.00000 0.34427 31 A15 0.01532 -0.01531 0.00024 0.34428 32 A16 -0.07508 0.07786 0.00000 0.34428 33 A17 -0.00536 -0.01148 0.00000 0.34434 34 A18 0.01707 -0.01319 0.00000 0.34435 35 A19 0.00927 -0.00392 -0.00066 0.34435 36 A20 -0.00343 0.00503 -0.00243 0.34518 37 A21 0.01745 -0.01617 0.00000 0.34593 38 A22 -0.00308 0.00196 -0.00295 0.34614 39 A23 -0.00858 -0.00018 -0.00529 0.35604 40 A24 0.01160 0.00005 0.00000 0.37345 41 A25 0.07560 -0.07916 0.00000 0.39051 42 A26 0.00224 0.00676 0.02434 0.39374 43 A27 -0.01672 0.01493 0.000001000.00000 44 A28 -0.00610 0.00976 0.000001000.00000 45 A29 0.00435 -0.01001 0.000001000.00000 46 A30 -0.01532 0.01531 0.000001000.00000 47 D1 0.06452 -0.06265 0.000001000.00000 48 D2 0.06684 -0.05737 0.000001000.00000 49 D3 0.05613 -0.05878 0.000001000.00000 50 D4 0.05845 -0.05350 0.000001000.00000 51 D5 -0.00743 -0.01645 0.000001000.00000 52 D6 -0.00512 -0.01118 0.000001000.00000 53 D7 -0.00532 0.00757 0.000001000.00000 54 D8 0.03555 -0.03195 0.000001000.00000 55 D9 0.08259 -0.09132 0.000001000.00000 56 D10 -0.08730 0.09257 0.000001000.00000 57 D11 -0.04643 0.05305 0.000001000.00000 58 D12 0.00061 -0.00632 0.000001000.00000 59 D13 -0.04009 0.02523 0.000001000.00000 60 D14 0.00078 -0.01429 0.000001000.00000 61 D15 0.04783 -0.07366 0.000001000.00000 62 D16 0.06880 -0.06487 0.000001000.00000 63 D17 0.05536 -0.05118 0.000001000.00000 64 D18 -0.00869 0.00559 0.000001000.00000 65 D19 0.07064 -0.07012 0.000001000.00000 66 D20 0.05720 -0.05642 0.000001000.00000 67 D21 -0.00685 0.00034 0.000001000.00000 68 D22 0.00532 -0.00757 0.000001000.00000 69 D23 0.04009 -0.02523 0.000001000.00000 70 D24 0.08730 -0.09257 0.000001000.00000 71 D25 -0.08259 0.09132 0.000001000.00000 72 D26 -0.04783 0.07366 0.000001000.00000 73 D27 -0.00061 0.00632 0.000001000.00000 74 D28 -0.03555 0.03195 0.000001000.00000 75 D29 -0.00078 0.01429 0.000001000.00000 76 D30 0.04643 -0.05305 0.000001000.00000 77 D31 -0.06452 0.06265 0.000001000.00000 78 D32 -0.06684 0.05737 0.000001000.00000 79 D33 0.00743 0.01645 0.000001000.00000 80 D34 0.00512 0.01118 0.000001000.00000 81 D35 -0.05613 0.05878 0.000001000.00000 82 D36 -0.05845 0.05350 0.000001000.00000 83 D37 -0.06880 0.06487 0.000001000.00000 84 D38 0.00869 -0.00559 0.000001000.00000 85 D39 -0.05536 0.05118 0.000001000.00000 86 D40 -0.07064 0.07012 0.000001000.00000 87 D41 0.00685 -0.00034 0.000001000.00000 88 D42 -0.05720 0.05642 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-15 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63836 0.01379 0.00000 0.00000 0.00000 2.63836 R2 6.19307 -0.00649 0.00000 0.00000 0.00000 6.19307 R3 2.03161 -0.00032 0.00000 0.00000 0.00000 2.03161 R4 2.02921 -0.00067 0.00000 0.00000 0.00000 2.02921 R5 2.59854 -0.01561 0.00000 0.00000 0.00000 2.59854 R6 2.03894 -0.00128 0.00000 0.00000 0.00000 2.03894 R7 6.19307 -0.00649 0.00000 0.00000 0.00000 6.19307 R8 2.03134 -0.00095 0.00000 0.00000 0.00000 2.03134 R9 2.02844 -0.00151 0.00000 0.00000 0.00000 2.02844 R10 2.63836 0.01379 0.00000 0.00000 0.00000 2.63836 R11 2.02921 -0.00067 0.00000 0.00000 0.00000 2.02921 R12 2.03161 -0.00032 0.00000 0.00000 0.00000 2.03161 R13 2.59854 -0.01561 0.00000 0.00000 0.00000 2.59854 R14 2.03894 -0.00128 0.00000 0.00000 0.00000 2.03894 R15 2.02844 -0.00151 0.00000 0.00000 0.00000 2.02844 R16 2.03134 -0.00095 0.00000 0.00000 0.00000 2.03134 A1 1.00787 0.01130 0.00000 0.00000 0.00000 1.00787 A2 2.05541 -0.00410 0.00000 0.00000 0.00000 2.05541 A3 2.11469 -0.00060 0.00000 0.00000 0.00000 2.11469 A4 2.35442 0.00033 0.00000 0.00000 0.00000 2.35442 A5 1.68882 -0.00034 0.00000 0.00000 0.00000 1.68882 A6 2.03203 -0.00021 0.00000 0.00000 0.00000 2.03203 A7 2.16126 -0.00166 0.00000 0.00000 0.00000 2.16126 A8 2.02547 -0.00057 0.00000 0.00000 0.00000 2.02547 A9 2.03097 0.00265 0.00000 0.00000 0.00000 2.03097 A10 0.92944 -0.00824 0.00000 0.00000 0.00000 0.92944 A11 2.07381 0.00719 0.00000 0.00000 0.00000 2.07381 A12 2.12713 -0.00389 0.00000 0.00000 0.00000 2.12713 A13 2.35749 0.00561 0.00000 0.00000 0.00000 2.35749 A14 1.67475 -0.00092 0.00000 0.00000 0.00000 1.67475 A15 2.03851 -0.00243 0.00000 0.00000 0.00000 2.03851 A16 1.00787 0.01130 0.00000 0.00000 0.00000 1.00787 A17 1.68882 -0.00034 0.00000 0.00000 0.00000 1.68882 A18 2.35442 0.00033 0.00000 0.00000 0.00000 2.35442 A19 2.11469 -0.00060 0.00000 0.00000 0.00000 2.11469 A20 2.05541 -0.00410 0.00000 0.00000 0.00000 2.05541 A21 2.03203 -0.00021 0.00000 0.00000 0.00000 2.03203 A22 2.16126 -0.00166 0.00000 0.00000 0.00000 2.16126 A23 2.02547 -0.00057 0.00000 0.00000 0.00000 2.02547 A24 2.03097 0.00265 0.00000 0.00000 0.00000 2.03097 A25 0.92944 -0.00824 0.00000 0.00000 0.00000 0.92944 A26 1.67475 -0.00092 0.00000 0.00000 0.00000 1.67475 A27 2.35749 0.00561 0.00000 0.00000 0.00000 2.35749 A28 2.12713 -0.00389 0.00000 0.00000 0.00000 2.12713 A29 2.07381 0.00719 0.00000 0.00000 0.00000 2.07381 A30 2.03851 -0.00243 0.00000 0.00000 0.00000 2.03851 D1 0.91458 0.00281 0.00000 0.00000 0.00000 0.91458 D2 -1.83129 0.00096 0.00000 0.00000 0.00000 -1.83129 D3 -3.14047 0.00682 0.00000 0.00000 0.00000 -3.14047 D4 0.39685 0.00497 0.00000 0.00000 0.00000 0.39685 D5 -0.43554 -0.00579 0.00000 0.00000 0.00000 -0.43554 D6 3.10177 -0.00763 0.00000 0.00000 0.00000 3.10177 D7 -3.11063 0.00130 0.00000 0.00000 0.00000 -3.11063 D8 0.97723 0.00225 0.00000 0.00000 0.00000 0.97723 D9 -1.43632 0.00120 0.00000 0.00000 0.00000 -1.43632 D10 1.45234 -0.00273 0.00000 0.00000 0.00000 1.45234 D11 -0.74299 -0.00178 0.00000 0.00000 0.00000 -0.74299 D12 3.12665 -0.00283 0.00000 0.00000 0.00000 3.12665 D13 -0.96779 -0.00220 0.00000 0.00000 0.00000 -0.96779 D14 3.12007 -0.00124 0.00000 0.00000 0.00000 3.12007 D15 0.70652 -0.00230 0.00000 0.00000 0.00000 0.70652 D16 -0.85599 0.00641 0.00000 0.00000 0.00000 -0.85599 D17 -3.06742 0.00418 0.00000 0.00000 0.00000 -3.06742 D18 0.39771 0.00143 0.00000 0.00000 0.00000 0.39771 D19 1.88875 0.00759 0.00000 0.00000 0.00000 1.88875 D20 -0.32268 0.00537 0.00000 0.00000 0.00000 -0.32268 D21 -3.14073 0.00261 0.00000 0.00000 0.00000 -3.14073 D22 -3.11063 0.00130 0.00000 0.00000 0.00000 -3.11063 D23 -0.96779 -0.00220 0.00000 0.00000 0.00000 -0.96779 D24 1.45234 -0.00273 0.00000 0.00000 0.00000 1.45234 D25 -1.43632 0.00120 0.00000 0.00000 0.00000 -1.43632 D26 0.70652 -0.00230 0.00000 0.00000 0.00000 0.70652 D27 3.12665 -0.00283 0.00000 0.00000 0.00000 3.12665 D28 0.97723 0.00225 0.00000 0.00000 0.00000 0.97723 D29 3.12007 -0.00124 0.00000 0.00000 0.00000 3.12007 D30 -0.74299 -0.00178 0.00000 0.00000 0.00000 -0.74299 D31 0.91458 0.00281 0.00000 0.00000 0.00000 0.91458 D32 -1.83129 0.00096 0.00000 0.00000 0.00000 -1.83129 D33 -0.43554 -0.00579 0.00000 0.00000 0.00000 -0.43554 D34 3.10177 -0.00763 0.00000 0.00000 0.00000 3.10177 D35 -3.14047 0.00682 0.00000 0.00000 0.00000 -3.14047 D36 0.39685 0.00497 0.00000 0.00000 0.00000 0.39685 D37 -0.85599 0.00641 0.00000 0.00000 0.00000 -0.85599 D38 0.39771 0.00143 0.00000 0.00000 0.00000 0.39771 D39 -3.06742 0.00418 0.00000 0.00000 0.00000 -3.06742 D40 1.88875 0.00759 0.00000 0.00000 0.00000 1.88875 D41 -3.14073 0.00261 0.00000 0.00000 0.00000 -3.14073 D42 -0.32268 0.00537 0.00000 0.00000 0.00000 -0.32268 Item Value Threshold Converged? Maximum Force 0.015606 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.370538D-15 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 1.3336 1.5042 -DE/DX = 0.0138 ! ! R2 R(1,6) 3.2772 6.0205 1.5481 -DE/DX = -0.0065 ! ! R3 R(1,7) 1.0751 1.0869 1.0999 -DE/DX = -0.0003 ! ! R4 R(1,12) 1.0738 1.0885 1.098 -DE/DX = -0.0007 ! ! R5 R(2,3) 1.3751 1.5042 1.3336 -DE/DX = -0.0156 ! ! R6 R(2,8) 1.079 1.0919 1.0919 -DE/DX = -0.0013 ! ! R7 R(3,4) 3.2772 1.5481 6.0205 -DE/DX = -0.0065 ! ! R8 R(3,13) 1.0749 1.0998 1.0869 -DE/DX = -0.001 ! ! R9 R(3,14) 1.0734 1.098 1.0885 -DE/DX = -0.0015 ! ! R10 R(4,5) 1.3962 1.5042 1.3336 -DE/DX = 0.0138 ! ! R11 R(4,15) 1.0738 1.098 1.0885 -DE/DX = -0.0007 ! ! R12 R(4,16) 1.0751 1.0999 1.0869 -DE/DX = -0.0003 ! ! R13 R(5,6) 1.3751 1.3336 1.5042 -DE/DX = -0.0156 ! ! R14 R(5,9) 1.079 1.0919 1.0919 -DE/DX = -0.0013 ! ! R15 R(6,10) 1.0734 1.0885 1.098 -DE/DX = -0.0015 ! ! R16 R(6,11) 1.0749 1.0869 1.0998 -DE/DX = -0.001 ! ! A1 A(2,1,6) 57.7468 28.121 112.6987 -DE/DX = 0.0113 ! ! A2 A(2,1,7) 117.7662 121.8775 109.783 -DE/DX = -0.0041 ! ! A3 A(2,1,12) 121.1629 121.6386 109.7322 -DE/DX = -0.0006 ! ! A4 A(6,1,7) 134.8983 145.4496 108.1834 -DE/DX = 0.0003 ! ! A5 A(6,1,12) 96.7623 96.0188 109.6144 -DE/DX = -0.0003 ! ! A6 A(7,1,12) 116.4266 116.4833 106.6366 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 123.8312 125.2881 125.2952 -DE/DX = -0.0017 ! ! A8 A(1,2,8) 116.0509 118.9728 115.7313 -DE/DX = -0.0006 ! ! A9 A(3,2,8) 116.3662 115.7351 118.9697 -DE/DX = 0.0027 ! ! A10 A(2,3,4) 53.2532 112.6761 28.1484 -DE/DX = -0.0082 ! ! A11 A(2,3,13) 118.8204 109.7969 121.8741 -DE/DX = 0.0072 ! ! A12 A(2,3,14) 121.8754 109.7307 121.6409 -DE/DX = -0.0039 ! ! A13 A(4,3,13) 135.0741 108.1919 145.4895 -DE/DX = 0.0056 ! ! A14 A(4,3,14) 95.9558 109.6082 95.9844 -DE/DX = -0.0009 ! ! A15 A(13,3,14) 116.798 106.6467 116.4842 -DE/DX = -0.0024 ! ! A16 A(3,4,5) 57.7468 112.6987 28.121 -DE/DX = 0.0113 ! ! A17 A(3,4,15) 96.7623 109.6144 96.0188 -DE/DX = -0.0003 ! ! A18 A(3,4,16) 134.8983 108.1834 145.4496 -DE/DX = 0.0003 ! ! A19 A(5,4,15) 121.1629 109.7322 121.6386 -DE/DX = -0.0006 ! ! A20 A(5,4,16) 117.7662 109.783 121.8775 -DE/DX = -0.0041 ! ! A21 A(15,4,16) 116.4266 106.6366 116.4833 -DE/DX = -0.0002 ! ! A22 A(4,5,6) 123.8312 125.2952 125.2881 -DE/DX = -0.0017 ! ! A23 A(4,5,9) 116.0509 115.7313 118.9728 -DE/DX = -0.0006 ! ! A24 A(6,5,9) 116.3662 118.9697 115.7351 -DE/DX = 0.0027 ! ! A25 A(1,6,5) 53.2532 28.1484 112.6761 -DE/DX = -0.0082 ! ! A26 A(1,6,10) 95.9558 95.9844 109.6082 -DE/DX = -0.0009 ! ! A27 A(1,6,11) 135.0741 145.4895 108.1919 -DE/DX = 0.0056 ! ! A28 A(5,6,10) 121.8754 121.6409 109.7307 -DE/DX = -0.0039 ! ! A29 A(5,6,11) 118.8204 121.8741 109.7969 -DE/DX = 0.0072 ! ! A30 A(10,6,11) 116.798 116.4842 106.6467 -DE/DX = -0.0024 ! ! D1 D(6,1,2,3) 52.4016 26.2279 118.6522 -DE/DX = 0.0028 ! ! D2 D(6,1,2,8) -104.9254 -153.0156 -60.6258 -DE/DX = 0.001 ! ! D3 D(7,1,2,3) -179.9354 179.6217 -120.6888 -DE/DX = 0.0068 ! ! D4 D(7,1,2,8) 22.7376 0.3782 60.0332 -DE/DX = 0.005 ! ! D5 D(12,1,2,3) -24.9544 -0.6972 -3.8005 -DE/DX = -0.0058 ! ! D6 D(12,1,2,8) 177.7186 -179.9408 176.9215 -DE/DX = -0.0076 ! ! D7 D(2,1,6,5) -178.2258 -179.9244 -179.9548 -DE/DX = 0.0013 ! ! D8 D(2,1,6,10) 55.9914 22.8307 57.5484 -DE/DX = 0.0022 ! ! D9 D(2,1,6,11) -82.2949 -137.887 -58.3754 -DE/DX = 0.0012 ! ! D10 D(7,1,6,5) 83.2129 137.9633 58.4746 -DE/DX = -0.0027 ! ! D11 D(7,1,6,10) -42.5699 -19.2817 -64.0222 -DE/DX = -0.0018 ! ! D12 D(7,1,6,11) 179.1438 -179.9994 -179.9461 -DE/DX = -0.0028 ! ! D13 D(12,1,6,5) -55.4502 -22.7334 -57.4359 -DE/DX = -0.0022 ! ! D14 D(12,1,6,10) 178.767 -179.9784 -179.9327 -DE/DX = -0.0012 ! ! D15 D(12,1,6,11) 40.4807 19.3039 64.1434 -DE/DX = -0.0023 ! ! D16 D(1,2,3,4) -49.0444 -118.6452 -26.1755 -DE/DX = 0.0064 ! ! D17 D(1,2,3,13) -175.7502 120.6905 -179.6408 -DE/DX = 0.0042 ! ! D18 D(1,2,3,14) 22.7871 3.7827 0.687 -DE/DX = 0.0014 ! ! D19 D(8,2,3,4) 108.2177 60.6201 153.0811 -DE/DX = 0.0076 ! ! D20 D(8,2,3,13) -18.4881 -60.0442 -0.3843 -DE/DX = 0.0054 ! ! D21 D(8,2,3,14) -179.9509 -176.9519 179.9436 -DE/DX = 0.0026 ! ! D22 D(2,3,4,5) -178.2258 -179.9548 -179.9244 -DE/DX = 0.0013 ! ! D23 D(2,3,4,15) -55.4502 -57.4359 -22.7334 -DE/DX = -0.0022 ! ! D24 D(2,3,4,16) 83.2129 58.4746 137.9633 -DE/DX = -0.0027 ! ! D25 D(13,3,4,5) -82.2949 -58.3754 -137.887 -DE/DX = 0.0012 ! ! D26 D(13,3,4,15) 40.4807 64.1434 19.3039 -DE/DX = -0.0023 ! ! D27 D(13,3,4,16) 179.1438 -179.9461 -179.9994 -DE/DX = -0.0028 ! ! D28 D(14,3,4,5) 55.9914 57.5484 22.8307 -DE/DX = 0.0022 ! ! D29 D(14,3,4,15) 178.767 -179.9327 -179.9784 -DE/DX = -0.0012 ! ! D30 D(14,3,4,16) -42.5699 -64.0222 -19.2817 -DE/DX = -0.0018 ! ! D31 D(3,4,5,6) 52.4016 118.6522 26.2279 -DE/DX = 0.0028 ! ! D32 D(3,4,5,9) -104.9254 -60.6258 -153.0156 -DE/DX = 0.001 ! ! D33 D(15,4,5,6) -24.9544 -3.8005 -0.6972 -DE/DX = -0.0058 ! ! D34 D(15,4,5,9) 177.7186 176.9215 -179.9408 -DE/DX = -0.0076 ! ! D35 D(16,4,5,6) -179.9354 -120.6888 179.6217 -DE/DX = 0.0068 ! ! D36 D(16,4,5,9) 22.7376 60.0332 0.3782 -DE/DX = 0.005 ! ! D37 D(4,5,6,1) -49.0444 -26.1755 -118.6452 -DE/DX = 0.0064 ! ! D38 D(4,5,6,10) 22.7871 0.687 3.7827 -DE/DX = 0.0014 ! ! D39 D(4,5,6,11) -175.7502 -179.6408 120.6905 -DE/DX = 0.0042 ! ! D40 D(9,5,6,1) 108.2177 153.0811 60.6201 -DE/DX = 0.0076 ! ! D41 D(9,5,6,10) -179.9509 179.9436 -176.9519 -DE/DX = 0.0026 ! ! D42 D(9,5,6,11) -18.4881 -0.3843 -60.0442 -DE/DX = 0.0054 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817674 0.572672 0.054849 2 6 0 -2.398169 0.081604 1.292644 3 6 0 -1.527390 0.745486 2.124435 4 6 0 -1.131222 0.178237 -1.078928 5 6 0 -0.165340 0.834181 -0.313370 6 6 0 0.350311 0.335299 0.859699 7 1 0 -3.502611 -0.027824 -0.516172 8 1 0 -2.469282 -0.986536 1.427456 9 1 0 -0.096344 1.902068 -0.451244 10 1 0 0.329081 -0.713445 1.087477 11 1 0 1.040380 0.939181 1.420611 12 1 0 -2.816369 1.625873 -0.154521 13 1 0 -1.204305 0.262180 3.028604 14 1 0 -1.388077 1.808283 2.067412 15 1 0 -1.245957 -0.888463 -1.033585 16 1 0 -1.465289 0.657460 -1.981448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396162 0.000000 3 C 2.444971 1.375090 0.000000 4 C 2.070061 2.690511 3.277233 0.000000 5 C 2.690511 2.851522 2.793912 1.396162 0.000000 6 C 3.277233 2.793912 2.300777 2.444971 1.375090 7 H 1.075080 2.122164 3.387079 2.445944 3.452760 8 H 2.106313 1.078959 2.091133 3.070678 3.413741 9 H 3.070678 3.413741 3.165391 2.106313 1.078959 10 H 3.552813 2.848172 2.578807 2.760596 2.145220 11 H 4.109040 3.546185 2.669518 3.397438 2.114587 12 H 1.073811 2.157300 2.762280 2.406221 2.771275 13 H 3.397438 2.114587 1.074938 4.109040 3.546185 14 H 2.760596 2.145220 1.073404 3.552813 2.848172 15 H 2.406221 2.771275 3.566803 1.073811 2.157300 16 H 2.445944 3.452760 4.107296 1.075080 2.122164 6 7 8 9 10 6 C 0.000000 7 H 4.107296 0.000000 8 H 3.165391 2.400955 0.000000 9 H 2.091133 3.915527 4.183823 0.000000 10 H 1.073404 4.209943 2.832136 3.064238 0.000000 11 H 1.074938 5.032394 4.003268 2.392307 1.829781 12 H 3.566803 1.826590 3.073727 2.750066 4.112034 13 H 2.669518 4.234589 2.392307 4.003268 2.659153 14 H 2.578807 3.810176 3.064238 2.832136 3.204375 15 H 2.762280 2.470001 2.750066 3.073727 2.647693 16 H 3.387079 2.601409 3.915527 2.400955 3.810176 11 12 13 14 15 11 H 0.000000 12 H 4.222215 0.000000 13 H 2.842988 3.819777 0.000000 14 H 2.659153 2.647693 1.829781 0.000000 15 H 3.819777 3.092060 4.222215 4.112034 0.000000 16 H 4.234589 2.470001 5.032394 4.209943 1.826590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128165 1.027065 1.220838 2 6 0 0.469721 1.346163 0.000193 3 6 0 -0.128165 1.143227 -1.221372 4 6 0 0.128165 -1.027065 1.220838 5 6 0 -0.469721 -1.346163 0.000193 6 6 0 0.128165 -1.143227 -1.221372 7 1 0 0.427892 1.228308 2.118668 8 1 0 1.546890 1.408270 0.002058 9 1 0 -1.546890 -1.408270 0.002058 10 1 0 1.193896 -1.068464 -1.325413 11 1 0 -0.432304 -1.354164 -2.114048 12 1 0 -1.196251 0.979383 1.320780 13 1 0 0.432304 1.354164 -2.114048 14 1 0 -1.193896 1.068464 -1.325413 15 1 0 1.196251 -0.979383 1.320780 16 1 0 -0.427892 -1.228308 2.118668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4706595 3.8125943 2.3739693 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17430 -11.17378 -11.16830 -11.16749 -11.15365 Alpha occ. eigenvalues -- -11.15348 -1.09215 -1.03515 -0.94670 -0.87873 Alpha occ. eigenvalues -- -0.75797 -0.74912 -0.64915 -0.63648 -0.61077 Alpha occ. eigenvalues -- -0.58227 -0.53265 -0.51232 -0.49772 -0.49272 Alpha occ. eigenvalues -- -0.48791 -0.30360 -0.30237 Alpha virt. eigenvalues -- 0.16008 0.17123 0.27890 0.28104 0.30409 Alpha virt. eigenvalues -- 0.30605 0.33123 0.33789 0.37125 0.37930 Alpha virt. eigenvalues -- 0.38058 0.38859 0.42737 0.53326 0.53566 Alpha virt. eigenvalues -- 0.58459 0.58783 0.87428 0.87805 0.90022 Alpha virt. eigenvalues -- 0.93604 0.96946 0.99818 1.05661 1.06165 Alpha virt. eigenvalues -- 1.07145 1.08163 1.11826 1.11882 1.18618 Alpha virt. eigenvalues -- 1.25088 1.29387 1.29646 1.31802 1.33822 Alpha virt. eigenvalues -- 1.35054 1.37383 1.40768 1.41632 1.42757 Alpha virt. eigenvalues -- 1.46788 1.50776 1.59836 1.65608 1.69439 Alpha virt. eigenvalues -- 1.73208 1.87594 2.03580 2.22324 2.26979 Alpha virt. eigenvalues -- 2.66072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.362957 0.395284 -0.097223 0.140568 -0.052788 -0.016201 2 C 0.395284 5.271030 0.487328 -0.052788 -0.051384 -0.033640 3 C -0.097223 0.487328 5.291199 -0.016201 -0.033640 0.044438 4 C 0.140568 -0.052788 -0.016201 5.362957 0.395284 -0.097223 5 C -0.052788 -0.051384 -0.033640 0.395284 5.271030 0.487328 6 C -0.016201 -0.033640 0.044438 -0.097223 0.487328 5.291199 7 H 0.389678 -0.047788 0.003024 -0.013818 0.000968 0.000133 8 H -0.046414 0.406810 -0.045158 0.000409 0.000318 0.000374 9 H 0.000409 0.000318 0.000374 -0.046414 0.406810 -0.045158 10 H 0.000275 -0.002529 -0.007537 0.000258 -0.048735 0.395883 11 H 0.000080 0.000326 -0.003108 0.002960 -0.049701 0.391821 12 H 0.392848 -0.045624 0.000867 -0.018572 -0.002850 0.000434 13 H 0.002960 -0.049701 0.391821 0.000080 0.000326 -0.003108 14 H 0.000258 -0.048735 0.395883 0.000275 -0.002529 -0.007537 15 H -0.018572 -0.002850 0.000434 0.392848 -0.045624 0.000867 16 H -0.013818 0.000968 0.000133 0.389678 -0.047788 0.003024 7 8 9 10 11 12 1 C 0.389678 -0.046414 0.000409 0.000275 0.000080 0.392848 2 C -0.047788 0.406810 0.000318 -0.002529 0.000326 -0.045624 3 C 0.003024 -0.045158 0.000374 -0.007537 -0.003108 0.000867 4 C -0.013818 0.000409 -0.046414 0.000258 0.002960 -0.018572 5 C 0.000968 0.000318 0.406810 -0.048735 -0.049701 -0.002850 6 C 0.000133 0.000374 -0.045158 0.395883 0.391821 0.000434 7 H 0.468206 -0.002181 -0.000018 -0.000006 0.000000 -0.020323 8 H -0.002181 0.478071 0.000012 0.000479 -0.000010 0.002213 9 H -0.000018 0.000012 0.478071 0.002273 -0.002409 0.000779 10 H -0.000006 0.000479 0.002273 0.465293 -0.022279 0.000008 11 H 0.000000 -0.000010 -0.002409 -0.022279 0.467623 -0.000005 12 H -0.020323 0.002213 0.000779 0.000008 -0.000005 0.465660 13 H -0.000062 -0.002409 -0.000010 -0.000196 -0.000109 -0.000018 14 H -0.000017 0.002273 0.000479 0.000393 -0.000196 0.001596 15 H -0.000603 0.000779 0.002213 0.001596 -0.000018 0.001025 16 H -0.000208 -0.000018 -0.002181 -0.000017 -0.000062 -0.000603 13 14 15 16 1 C 0.002960 0.000258 -0.018572 -0.013818 2 C -0.049701 -0.048735 -0.002850 0.000968 3 C 0.391821 0.395883 0.000434 0.000133 4 C 0.000080 0.000275 0.392848 0.389678 5 C 0.000326 -0.002529 -0.045624 -0.047788 6 C -0.003108 -0.007537 0.000867 0.003024 7 H -0.000062 -0.000017 -0.000603 -0.000208 8 H -0.002409 0.002273 0.000779 -0.000018 9 H -0.000010 0.000479 0.002213 -0.002181 10 H -0.000196 0.000393 0.001596 -0.000017 11 H -0.000109 -0.000196 -0.000018 -0.000062 12 H -0.000018 0.001596 0.001025 -0.000603 13 H 0.467623 -0.022279 -0.000005 0.000000 14 H -0.022279 0.465293 0.000008 -0.000006 15 H -0.000005 0.000008 0.465660 -0.020323 16 H 0.000000 -0.000006 -0.020323 0.468206 Mulliken charges: 1 1 C -0.440301 2 C -0.227024 3 C -0.412635 4 C -0.440301 5 C -0.227024 6 C -0.412635 7 H 0.223016 8 H 0.204452 9 H 0.204452 10 H 0.214841 11 H 0.215087 12 H 0.222564 13 H 0.215087 14 H 0.214841 15 H 0.222564 16 H 0.223016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005278 2 C -0.022572 3 C 0.017294 4 C 0.005278 5 C -0.022572 6 C 0.017294 Electronic spatial extent (au): = 586.9508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0733 Tot= 0.0733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0441 YY= -45.8123 ZZ= -35.5199 XY= 0.5369 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0813 YY= -6.6869 ZZ= 3.6056 XY= 0.5369 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4796 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0228 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2783 XYZ= 0.1578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.9030 YYYY= -430.8494 ZZZZ= -314.6212 XXXY= -14.3336 XXXZ= 0.0000 YYYX= -13.9387 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.5087 XXZZ= -68.1544 YYZZ= -116.4096 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5652 N-N= 2.286886536977D+02 E-N=-9.955970958776D+02 KE= 2.311102872292D+02 Symmetry A KE= 1.159231563806D+02 Symmetry B KE= 1.151871308487D+02 ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Nov 29 14:27:00 2013. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1