Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2576. 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 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_O PT_2(3).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 -2.80991 0.26571 0.82283 C -1.68579 0.76176 0.3046 C -0.67941 -0.17655 -0.49349 C 0.57519 0.26679 0.56731 C -0.41914 1.19388 1.35584 C -0.5907 1.025 2.66745 H -3.57796 0.90695 1.24725 H -1.53121 1.8426 0.31315 H -0.85289 2.07265 0.87438 H -0.17882 0.16428 3.19124 H -1.14424 1.73993 3.27054 H -3.00797 -0.80451 0.8386 H -0.43756 0.0999 -1.53005 H -0.87024 -1.25781 -0.49243 H 1.00722 -0.5912 1.09903 H 1.40182 0.75286 0.02896 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70015 0.13584 0.50166 C -0.12165 1.05843 1.51303 C -0.24604 0.78578 2.81244 C -2.9023 -0.06171 0.41799 C -1.77503 0.53129 0.02318 C -0.55242 -0.26345 -0.62693 H 1.51221 0.63367 -0.04798 H -0.54991 1.98412 1.12333 H -1.6979 1.61842 0.08934 H -0.66124 -1.35444 -0.68547 H -0.23664 0.07586 -1.62419 H 1.12392 -0.78504 0.92349 H -0.75577 1.4614 3.49431 H 0.16254 -0.12491 3.24666 H -3.02548 -1.14227 0.37256 H -3.74731 0.5068 0.79745 Iteration 1 RMS(Cart)= 0.11435121 RMS(Int)= 0.68884372 Iteration 2 RMS(Cart)= 0.06104996 RMS(Int)= 0.66703016 Iteration 3 RMS(Cart)= 0.05926556 RMS(Int)= 0.65634059 Iteration 4 RMS(Cart)= 0.05693112 RMS(Int)= 0.65119819 Iteration 5 RMS(Cart)= 0.03732561 RMS(Int)= 0.64882014 Iteration 6 RMS(Cart)= 0.03273650 RMS(Int)= 0.64758669 Iteration 7 RMS(Cart)= 0.03045670 RMS(Int)= 0.64720820 Iteration 8 RMS(Cart)= 0.01098809 RMS(Int)= 0.64732331 Iteration 9 RMS(Cart)= 0.00030362 RMS(Int)= 0.64739159 Iteration 10 RMS(Cart)= 0.00004855 RMS(Int)= 0.64741722 Iteration 11 RMS(Cart)= 0.00001920 RMS(Int)= 0.64742645 Iteration 12 RMS(Cart)= 0.00000788 RMS(Int)= 0.64742976 Iteration 13 RMS(Cart)= 0.00000351 RMS(Int)= 0.64743093 Iteration 14 RMS(Cart)= 0.00000170 RMS(Int)= 0.64743135 Iteration 15 RMS(Cart)= 0.00000087 RMS(Int)= 0.64743150 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.64743155 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.64743156 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64743157 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64743157 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7676 0.2487 0.2476 0.9957 2 5.6389 4.4633 -1.1823 -1.1756 0.9943 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 3.0059 2.7648 -0.2430 -0.2411 0.9925 6 2.0633 2.0633 0.0000 0.0000 7 3.2158 5.0738 1.8647 1.8580 0.9964 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.9699 2.7467 -0.2250 -0.2232 0.9921 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7675 0.2485 0.2475 0.9958 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0686 1.4122 0.3384 0.3436 1.0154 18 2.1270 2.1313 -0.0531 0.0043 -0.0813 19 2.1232 2.1060 -0.0485 -0.0172 0.3551 20 1.7052 1.7887 0.0917 0.0835 0.9101 21 1.9569 1.8386 -0.0217 -0.1183 5.4476 22 2.0329 1.9890 -0.0857 -0.0439 0.5122 23 2.1047 2.1240 0.0225 0.0193 0.8576 24 2.0766 2.0561 -0.0107 -0.0205 1.9179 25 2.0924 2.0981 -0.0079 0.0057 26 1.5708 1.2986 -0.2736 -0.2722 0.9950 27 2.0530 2.1212 0.0370 0.0682 1.8424 28 2.0606 2.1154 0.0313 0.0548 1.7493 29 1.9390 1.8518 -0.0767 -0.0872 1.1367 30 1.9650 2.0328 -0.0246 0.0678 -2.7563 31 1.8616 1.9296 0.0857 0.0680 0.7940 32 1.5708 1.2983 -0.2738 -0.2725 0.9954 33 1.9697 2.0349 -0.0271 0.0652 -2.4047 34 1.9435 1.8539 -0.0786 -0.0896 1.1397 35 2.0566 2.1143 0.0333 0.0577 1.7332 36 2.0493 2.1196 0.0389 0.0703 1.8094 37 1.8616 1.9299 0.0857 0.0683 0.7973 38 2.0946 2.1200 0.0272 0.0254 0.9339 39 2.1000 2.1025 -0.0117 0.0025 -0.2151 40 2.0766 2.0547 -0.0104 -0.0220 2.1080 41 1.0700 1.4129 0.3377 0.3429 1.0156 42 1.9581 1.8390 -0.0226 -0.1191 5.2606 43 1.7028 1.7871 0.0926 0.0843 0.9104 44 2.1232 2.1066 -0.0482 -0.0167 0.3460 45 2.1270 2.1311 -0.0528 0.0041 -0.0778 46 2.0329 1.9889 -0.0857 -0.0440 0.5141 47 1.8871 1.9967 0.1128 0.1097 0.9721 48 -1.4020 -1.2519 0.1550 0.1501 0.9682 49 -2.9874 -2.5569 0.4204 0.4305 1.0241 50 0.0067 0.4776 0.4626 0.4709 1.0180 51 0.1494 0.2075 -0.0463 0.0582 -1.2563 52 -3.1397 -3.0411 3.1375 0.0986 0.0314 53 -0.0011 0.0001 0.0005 0.0012 54 -2.0084 -2.0855 -0.0649 -0.0770 1.1869 55 2.1336 2.1131 -0.0060 -0.0205 56 -2.1347 -2.1129 0.0067 0.0218 57 2.1411 2.0847 -0.0588 -0.0564 0.9604 58 0.0000 0.0001 0.0002 0.0001 59 2.0065 2.0849 0.0657 0.0785 1.1942 60 -0.0009 -0.0006 0.0002 0.0002 61 -2.1420 -2.0852 0.0592 0.0567 0.9591 62 -2.1569 -1.9405 0.2153 0.2164 1.0049 63 2.1371 2.6046 0.4670 0.4674 1.0010 64 -0.1358 0.0114 0.0351 0.1471 4.1975 65 1.1335 1.3107 0.1728 0.1771 1.0252 66 -0.8556 -0.4274 0.4245 0.4282 1.0088 67 -3.1285 -3.0206 3.1341 0.1079 0.0344 68 0.0000 -0.0004 -0.0002 -0.0004 69 2.1022 2.0490 -0.0413 -0.0531 1.2851 70 -2.0879 -2.0751 -0.0032 0.0128 71 2.0910 2.0763 0.0014 -0.0147 72 -2.0900 -2.1574 -0.0397 -0.0674 1.6978 73 0.0031 0.0016 -0.0015 -0.0015 74 -2.1055 -2.0513 0.0427 0.0541 1.2680 75 -0.0033 -0.0018 0.0015 0.0015 76 2.0898 2.1572 0.0397 0.0674 1.6972 77 2.1657 1.9457 -0.2194 -0.2200 1.0029 78 -1.1431 -1.3159 -0.1684 -0.1729 1.0267 79 0.1402 -0.0086 -0.0366 -0.1487 4.0630 80 3.1146 3.0130 -3.1272 -0.1016 0.0325 81 -2.1240 -2.5968 -0.4729 -0.4728 0.9998 82 0.8505 0.4248 -0.4219 -0.4257 1.0090 83 -1.9068 -2.0071 -0.1033 -0.1003 0.9713 84 -0.1668 -0.2170 0.0544 -0.0503 -0.9244 85 2.9700 2.5479 -0.4118 -0.4221 1.0251 86 1.3998 1.2513 -0.1536 -0.1484 0.9665 87 3.1397 3.0414 -3.1375 -0.0984 0.0313 88 -0.0067 -0.4769 -0.4620 -0.4702 1.0176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4645 1.3335 1.5967 estimate D2E/DX2 ! ! R2 R(1,6) 2.3619 2.984 1.7327 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4631 1.5907 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.6849 1.7017 3.6752 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4535 1.5716 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4645 1.3335 1.5966 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.9117 61.2268 100.0007 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.1173 121.8702 115.7901 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.6657 121.6516 116.0989 estimate D2E/DX2 ! ! A4 A(6,1,7) 102.4868 97.7031 108.2155 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.3432 112.1202 109.6321 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.9632 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.695 120.5896 123.1675 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.8048 118.9817 117.7544 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.2141 119.8869 118.9817 estimate D2E/DX2 ! ! A10 A(2,3,4) 74.4027 90.0 58.649 estimate D2E/DX2 ! ! A11 A(2,3,13) 121.5361 117.6305 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.2019 118.0647 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 106.1002 111.0963 102.3058 estimate D2E/DX2 ! ! A14 A(4,3,14) 116.4707 112.5879 109.7705 estimate D2E/DX2 ! ! A15 A(13,3,14) 110.5577 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 74.385 90.0 58.6263 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.5887 112.8545 109.7488 estimate D2E/DX2 ! ! A18 A(3,4,16) 106.2228 111.3564 102.3476 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.1425 117.8352 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.4457 117.4162 121.8702 estimate D2E/DX2 ! ! A21 A(15,4,16) 110.5737 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.4677 120.012 123.1296 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.4658 120.3217 118.9817 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.7237 118.9817 117.7882 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.9559 61.307 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.3644 112.1895 109.5947 estimate D2E/DX2 ! ! A27 A(1,6,11) 102.396 97.5639 108.1791 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.6967 121.6516 116.1316 estimate D2E/DX2 ! ! A29 A(5,6,11) 122.1056 121.8702 115.8209 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.9539 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 114.4034 108.1208 121.0464 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.731 -80.3304 -62.5662 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -146.4991 -171.1646 -122.994 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.3665 0.3843 53.3934 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 11.8894 8.5574 3.2532 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.245 -179.8937 179.6405 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0057 -0.0625 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.4889 -115.0749 -122.5129 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.0723 122.2484 121.5617 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.0608 -122.31 -121.5422 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.4445 122.6776 115.9449 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0057 0.0009 0.0195 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.4588 114.9631 122.492 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0359 -0.0492 -0.0209 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.4747 -122.7259 -115.9463 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -111.1845 -123.5812 -98.9095 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 149.2308 122.4481 175.961 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 0.6527 -7.778 -3.761 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 75.0953 64.9462 84.7453 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -24.4894 -49.0244 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.0675 -179.2506 179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0255 0.0 -0.0214 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4008 120.445 115.7071 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.8956 -119.6302 -119.9934 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.9625 119.8072 119.9724 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.6113 -119.7478 -124.299 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0923 0.177 0.0005 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.5322 -120.6342 -115.7414 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.1059 -0.1893 -0.0128 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.5977 119.7356 124.2867 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 111.4781 124.0848 98.9435 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -75.3973 -65.4922 -84.7864 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -0.4911 8.0311 3.8361 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.6335 178.4542 -179.8937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -148.7858 -121.695 -175.8859 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 24.3388 48.728 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -114.9983 -109.2487 -121.0875 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -12.4353 -9.5554 -3.3247 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 145.9838 170.1666 122.9835 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.6955 80.2004 62.6006 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 174.2586 179.8937 -179.6367 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -27.3224 -0.3843 -53.3285 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.637513 0.278741 1.115353 2 6 0 -1.645428 0.704832 0.125881 3 6 0 -1.049408 -0.238428 -0.820455 4 6 0 0.933193 0.456864 0.851270 5 6 0 -0.236200 1.191851 1.304063 6 6 0 -0.886054 0.883833 2.579816 7 1 0 -3.452652 0.931294 1.439379 8 1 0 -1.434167 1.772916 0.043805 9 1 0 -0.588720 2.065658 0.752373 10 1 0 -0.637205 -0.029476 3.126724 11 1 0 -1.352119 1.657247 3.196164 12 1 0 -2.817529 -0.783143 1.302870 13 1 0 -0.729902 0.076706 -1.817388 14 1 0 -1.335712 -1.293501 -0.824733 15 1 0 1.366754 -0.344024 1.456060 16 1 0 1.701048 0.930870 0.234029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464528 0.000000 3 C 2.556735 1.463055 0.000000 4 C 3.584886 2.690160 2.684922 0.000000 5 C 2.575982 1.900322 2.687114 1.453515 0.000000 6 C 2.361863 2.574973 3.584411 2.545552 1.464491 7 H 1.093283 2.245578 3.500097 4.450459 3.229824 8 H 2.197457 1.091866 2.222721 2.826373 1.833306 9 H 2.742695 1.833295 2.827514 2.216803 1.091866 10 H 2.853391 3.249735 3.974141 2.807199 2.230367 11 H 2.807541 3.227966 4.451792 3.487420 2.245421 12 H 1.093237 2.230066 2.816288 3.976113 3.250209 13 H 3.504393 2.238085 1.093283 3.167356 3.351231 14 H 2.816126 2.234485 1.093237 3.319743 3.452198 15 H 4.066702 3.455822 3.321372 1.093237 2.225190 16 H 4.474943 3.355844 3.169259 1.093283 2.228455 6 7 8 9 10 6 C 0.000000 7 H 2.808963 0.000000 8 H 2.742672 2.594270 0.000000 9 H 2.196513 3.156084 1.141292 0.000000 10 H 1.093237 3.420081 3.658983 3.166935 0.000000 11 H 1.093283 2.832939 3.155548 2.592623 1.833291 12 H 2.853068 1.833388 3.167392 3.658730 2.940794 13 H 4.473393 4.330152 2.614796 3.252620 4.946121 14 H 4.066194 3.815409 3.188568 3.785394 4.207099 15 H 2.801001 4.985316 3.784317 3.182077 2.627910 16 H 3.492568 5.292777 3.251892 2.607578 3.841533 11 12 13 14 15 11 H 0.000000 12 H 3.418698 0.000000 13 H 5.293484 3.851433 0.000000 14 H 4.987464 2.642525 1.797175 0.000000 15 H 3.798067 4.210049 3.910044 3.661535 0.000000 16 H 4.315518 4.949525 3.293543 3.910334 1.797349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185982 1.276665 -0.187111 2 6 0 0.951848 -0.026061 0.439729 3 6 0 1.336665 -1.275450 -0.217138 4 6 0 -1.348203 -1.258804 -0.213775 5 6 0 -0.948470 -0.022808 0.438324 6 6 0 -1.175876 1.280789 -0.189094 7 1 0 1.423432 2.169048 0.398158 8 1 0 0.571561 -0.037832 1.463162 9 1 0 -0.569725 -0.034523 1.462330 10 1 0 -1.464532 1.351033 -1.241193 11 1 0 -1.409501 2.174365 0.395894 12 1 0 1.476256 1.345246 -1.238874 13 1 0 1.635122 -2.155744 0.358425 14 1 0 1.822755 -1.274118 -1.196363 15 1 0 -1.838694 -1.249615 -1.190761 16 1 0 -1.658345 -2.133852 0.363609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1801406 3.6856425 2.2650530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9321589687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724036. 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) = -231.357507921 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19732 -11.19614 -11.19583 -11.19488 -11.16362 Alpha occ. eigenvalues -- -11.16251 -1.10770 -0.99804 -0.91427 -0.86985 Alpha occ. eigenvalues -- -0.84321 -0.71064 -0.66504 -0.60013 -0.59964 Alpha occ. eigenvalues -- -0.55839 -0.55411 -0.52447 -0.50452 -0.47905 Alpha occ. eigenvalues -- -0.44477 -0.25582 -0.23913 Alpha virt. eigenvalues -- 0.08502 0.09264 0.23099 0.28478 0.30503 Alpha virt. eigenvalues -- 0.31370 0.34305 0.34631 0.35171 0.36087 Alpha virt. eigenvalues -- 0.37151 0.39365 0.47914 0.48707 0.51235 Alpha virt. eigenvalues -- 0.56854 0.60192 0.82728 0.89081 0.95160 Alpha virt. eigenvalues -- 0.95696 0.97122 1.00005 1.00760 1.03171 Alpha virt. eigenvalues -- 1.05622 1.05748 1.10023 1.12877 1.18833 Alpha virt. eigenvalues -- 1.23219 1.25509 1.25700 1.28616 1.30693 Alpha virt. eigenvalues -- 1.34046 1.34975 1.35282 1.35530 1.36012 Alpha virt. eigenvalues -- 1.42639 1.46199 1.60920 1.62714 1.68108 Alpha virt. eigenvalues -- 1.76739 1.81103 2.04860 2.06397 2.29289 Alpha virt. eigenvalues -- 2.88627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294640 0.379647 -0.067564 -0.001839 -0.060740 0.106702 2 C 0.379647 5.940094 0.532289 -0.056793 -0.546172 -0.061301 3 C -0.067564 0.532289 5.244744 -0.041166 -0.056998 -0.002025 4 C -0.001839 -0.056793 -0.041166 5.242837 0.531432 -0.069421 5 C -0.060740 -0.546172 -0.056998 0.531432 5.942923 0.379342 6 C 0.106702 -0.061301 -0.002025 -0.069421 0.379342 5.295059 7 H 0.384788 -0.042884 0.001136 -0.000009 0.001116 -0.003165 8 H -0.044689 0.434271 -0.031445 0.002057 -0.079060 0.002565 9 H 0.002530 -0.079659 0.001933 -0.031262 0.435134 -0.044397 10 H -0.003504 0.001078 0.000092 0.000775 -0.044460 0.387720 11 H -0.003154 0.001096 -0.000009 0.001152 -0.042885 0.384743 12 H 0.387679 -0.044340 0.000712 0.000085 0.001074 -0.003486 13 H 0.001988 -0.043497 0.383289 0.000960 0.001179 -0.000036 14 H 0.000048 -0.046111 0.390400 0.000781 0.001096 0.000089 15 H 0.000089 0.001085 0.000758 0.391349 -0.047007 -0.000069 16 H -0.000038 0.001160 0.000969 0.383833 -0.044286 0.002083 7 8 9 10 11 12 1 C 0.384788 -0.044689 0.002530 -0.003504 -0.003154 0.387679 2 C -0.042884 0.434271 -0.079659 0.001078 0.001096 -0.044340 3 C 0.001136 -0.031445 0.001933 0.000092 -0.000009 0.000712 4 C -0.000009 0.002057 -0.031262 0.000775 0.001152 0.000085 5 C 0.001116 -0.079060 0.435134 -0.044460 -0.042885 0.001074 6 C -0.003165 0.002565 -0.044397 0.387720 0.384743 -0.003486 7 H 0.459970 -0.000270 0.000066 0.000034 -0.000182 -0.023460 8 H -0.000270 0.499415 -0.039712 -0.000102 0.000068 0.001555 9 H 0.000066 -0.039712 0.497240 0.001545 -0.000253 -0.000101 10 H 0.000034 -0.000102 0.001545 0.454505 -0.023439 -0.000238 11 H -0.000182 0.000068 -0.000253 -0.023439 0.459789 0.000034 12 H -0.023460 0.001555 -0.000101 -0.000238 0.000034 0.454607 13 H -0.000039 -0.000879 0.000087 0.000001 0.000000 0.000020 14 H 0.000021 0.001511 -0.000094 -0.000014 0.000001 0.001123 15 H 0.000001 -0.000098 0.001545 0.001155 0.000024 -0.000014 16 H 0.000000 0.000089 -0.000976 0.000021 -0.000041 0.000001 13 14 15 16 1 C 0.001988 0.000048 0.000089 -0.000038 2 C -0.043497 -0.046111 0.001085 0.001160 3 C 0.383289 0.390400 0.000758 0.000969 4 C 0.000960 0.000781 0.391349 0.383833 5 C 0.001179 0.001096 -0.047007 -0.044286 6 C -0.000036 0.000089 -0.000069 0.002083 7 H -0.000039 0.000021 0.000001 0.000000 8 H -0.000879 0.001511 -0.000098 0.000089 9 H 0.000087 -0.000094 0.001545 -0.000976 10 H 0.000001 -0.000014 0.001155 0.000021 11 H 0.000000 0.000001 0.000024 -0.000041 12 H 0.000020 0.001123 -0.000014 0.000001 13 H 0.487208 -0.031862 -0.000002 -0.000019 14 H -0.031862 0.485700 -0.000082 -0.000002 15 H -0.000002 -0.000082 0.485556 -0.031655 16 H -0.000019 -0.000002 -0.031655 0.487315 Mulliken charges: 1 1 C -0.376582 2 C -0.369963 3 C -0.357116 4 C -0.354770 5 C -0.371688 6 C -0.374404 7 H 0.222879 8 H 0.254726 9 H 0.256374 10 H 0.224831 11 H 0.223055 12 H 0.224747 13 H 0.201603 14 H 0.197395 15 H 0.197364 16 H 0.201547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071044 2 C -0.115236 3 C 0.041882 4 C 0.044141 5 C -0.115314 6 C 0.073483 Electronic spatial extent (au): = 618.4727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0261 Y= 0.8657 Z= 0.4467 Tot= 0.9745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4229 YY= -37.2968 ZZ= -36.7306 XY= 0.0178 XZ= -0.0124 YZ= -0.2998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2728 YY= 1.8533 ZZ= 2.4195 XY= 0.0178 XZ= -0.0124 YZ= -0.2998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2634 YYY= 3.4221 ZZZ= 0.0589 XYY= 0.0318 XXY= -0.2914 XXZ= -7.0933 XZZ= -0.0220 YZZ= 1.2599 YYZ= 2.9043 XYZ= 0.0674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.8654 YYYY= -342.4118 ZZZZ= -91.7691 XXXY= 0.4968 XXXZ= -0.0212 YYYX= -0.2352 YYYZ= -0.5483 ZZZX= -0.0531 ZZZY= -1.9438 XXYY= -108.3436 XXZZ= -79.4591 YYZZ= -74.0461 XXYZ= 1.3665 YYXZ= -0.0819 ZZXY= -0.0111 N-N= 2.239321589687D+02 E-N=-9.851312740867D+02 KE= 2.305101042923D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044392896 0.010728123 0.013572407 2 6 -0.108101225 -0.112094644 -0.152153455 3 6 -0.083889754 0.053432471 0.026769888 4 6 -0.033265678 0.067912186 0.064391643 5 6 0.190201648 -0.004866865 0.102729995 6 6 -0.021887253 -0.011746366 -0.040613291 7 1 0.016985523 -0.001441261 -0.005522362 8 1 -0.067125700 -0.042674377 -0.053242694 9 1 0.071693122 0.005278921 0.062831880 10 1 0.002165797 0.011688158 -0.012383189 11 1 0.003944132 -0.005958543 -0.016407549 12 1 0.006694836 0.013288990 -0.008514051 13 1 0.014695169 0.007192308 0.021442449 14 1 0.005044952 0.012226734 0.014213209 15 1 -0.017993362 0.003856684 -0.005760210 16 1 -0.023555103 -0.006822518 -0.011354671 ------------------------------------------------------------------- Cartesian Forces: Max 0.190201648 RMS 0.054175636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151213372 RMS 0.048442614 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 --- 0.00612 0.01252 0.01319 0.01647 0.02714 Eigenvalues --- 0.02839 0.03259 0.03759 0.04135 0.04206 Eigenvalues --- 0.04680 0.04890 0.05049 0.05644 0.07195 Eigenvalues --- 0.07505 0.07864 0.08044 0.08316 0.09076 Eigenvalues --- 0.09091 0.09671 0.10029 0.13024 0.15863 Eigenvalues --- 0.15890 0.17028 0.21823 0.33501 0.34428 Eigenvalues --- 0.34436 0.34436 0.34436 0.34440 0.34441 Eigenvalues --- 0.34441 0.34441 0.34598 0.34598 0.34980 Eigenvalues --- 0.35533 0.369751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D11 D15 D12 D29 1 0.21961 0.21779 0.21756 0.21574 0.20487 D30 D8 D26 D13 D10 1 0.20096 0.20071 0.20065 0.20057 0.19874 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.09174 0.09174 0.10655 0.05049 2 R2 -0.43647 -0.43647 0.02978 0.01252 3 R3 0.00448 0.00448 -0.03080 0.01319 4 R4 0.00329 0.00329 0.00100 0.01647 5 R5 -0.08976 -0.08976 -0.07330 0.02714 6 R6 0.00000 0.00000 0.00964 0.02839 7 R7 0.68752 0.68752 -0.00466 0.03259 8 R8 -0.00448 -0.00448 0.07374 0.03759 9 R9 -0.00329 -0.00329 -0.00975 0.04135 10 R10 -0.08320 -0.08320 0.02685 0.04206 11 R11 -0.00329 -0.00329 0.00029 0.04680 12 R12 -0.00448 -0.00448 0.00564 0.04890 13 R13 0.09165 0.09165 -0.00110 0.00612 14 R14 0.00000 0.00000 0.00801 0.05644 15 R15 0.00329 0.00329 -0.02217 0.07195 16 R16 0.00448 0.00448 -0.00037 0.07505 17 A1 0.12314 0.12314 0.00808 0.07864 18 A2 -0.01715 -0.01715 -0.00013 0.08044 19 A3 -0.00800 -0.00800 -0.00745 0.08316 20 A4 0.03397 0.03397 -0.00082 0.09076 21 A5 -0.01125 -0.01125 -0.00076 0.09091 22 A6 -0.02747 -0.02747 -0.00267 0.09671 23 A7 0.00824 0.00824 -0.09402 0.10029 24 A8 -0.00415 -0.00415 -0.00118 0.13024 25 A9 -0.00261 -0.00261 0.00376 0.15863 26 A10 -0.09923 -0.09923 0.00657 0.15890 27 A11 0.01491 0.01491 0.00022 0.17028 28 A12 0.01920 0.01920 0.10538 0.21823 29 A13 -0.02899 -0.02899 0.00961 0.33501 30 A14 -0.00771 -0.00771 0.00020 0.34428 31 A15 0.03410 0.03410 -0.00718 0.34436 32 A16 -0.09941 -0.09941 -0.01062 0.34436 33 A17 -0.00859 -0.00859 -0.00598 0.34436 34 A18 -0.02962 -0.02962 0.00037 0.34440 35 A19 0.01999 0.01999 -0.00340 0.34441 36 A20 0.01563 0.01563 -0.01311 0.34441 37 A21 0.03416 0.03416 -0.00463 0.34441 38 A22 0.00992 0.00992 -0.02537 0.34598 39 A23 -0.00395 -0.00395 -0.02533 0.34598 40 A24 -0.00404 -0.00404 -0.02456 0.34980 41 A25 0.12281 0.12281 -0.01635 0.35533 42 A26 -0.01159 -0.01159 -0.10879 0.36975 43 A27 0.03439 0.03439 0.000001000.00000 44 A28 -0.00792 -0.00792 0.000001000.00000 45 A29 -0.01705 -0.01705 0.000001000.00000 46 A30 -0.02748 -0.02748 0.000001000.00000 47 D1 0.03882 0.03882 0.000001000.00000 48 D2 0.05438 0.05438 0.000001000.00000 49 D3 0.15517 0.15517 0.000001000.00000 50 D4 0.17073 0.17073 0.000001000.00000 51 D5 -0.01878 -0.01878 0.000001000.00000 52 D6 -0.00322 -0.00322 0.000001000.00000 53 D7 0.00020 0.00020 0.000001000.00000 54 D8 -0.01961 -0.01961 0.000001000.00000 55 D9 0.00062 0.00062 0.000001000.00000 56 D10 -0.00036 -0.00036 0.000001000.00000 57 D11 -0.02018 -0.02018 0.000001000.00000 58 D12 0.00005 0.00005 0.000001000.00000 59 D13 0.01990 0.01990 0.000001000.00000 60 D14 0.00009 0.00009 0.000001000.00000 61 D15 0.02032 0.02032 0.000001000.00000 62 D16 0.07682 0.07682 0.000001000.00000 63 D17 0.17099 0.17099 0.000001000.00000 64 D18 0.01304 0.01304 0.000001000.00000 65 D19 0.06096 0.06096 0.000001000.00000 66 D20 0.15513 0.15513 0.000001000.00000 67 D21 -0.00282 -0.00282 0.000001000.00000 68 D22 -0.00004 -0.00004 0.000001000.00000 69 D23 -0.01883 -0.01883 0.000001000.00000 70 D24 -0.00350 -0.00350 0.000001000.00000 71 D25 0.00288 0.00288 0.000001000.00000 72 D26 -0.01590 -0.01590 0.000001000.00000 73 D27 -0.00057 -0.00057 0.000001000.00000 74 D28 0.01935 0.01935 0.000001000.00000 75 D29 0.00056 0.00056 0.000001000.00000 76 D30 0.01589 0.01589 0.000001000.00000 77 D31 -0.07839 -0.07839 0.000001000.00000 78 D32 -0.05935 -0.05935 0.000001000.00000 79 D33 -0.01363 -0.01363 0.000001000.00000 80 D34 0.00541 0.00541 0.000001000.00000 81 D35 -0.17321 -0.17321 0.000001000.00000 82 D36 -0.15417 -0.15417 0.000001000.00000 83 D37 -0.03535 -0.03535 0.000001000.00000 84 D38 0.02175 0.02175 0.000001000.00000 85 D39 -0.15197 -0.15197 0.000001000.00000 86 D40 -0.05386 -0.05386 0.000001000.00000 87 D41 0.00324 0.00324 0.000001000.00000 88 D42 -0.17048 -0.17048 0.000001000.00000 RFO step: Lambda0=1.347398763D-01 Lambda=-1.63468279D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.04416626 RMS(Int)= 0.00151782 Iteration 2 RMS(Cart)= 0.00192611 RMS(Int)= 0.00035457 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00035457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76756 -0.06712 0.00000 -0.04558 -0.04562 2.72194 R2 4.46327 0.08879 0.00000 0.21060 0.21084 4.67412 R3 2.06601 -0.01516 0.00000 -0.00509 -0.00509 2.06091 R4 2.06592 -0.01547 0.00000 -0.00477 -0.00477 2.06115 R5 2.76477 -0.15121 0.00000 -0.00503 -0.00498 2.75980 R6 2.06333 -0.05073 0.00000 -0.01205 -0.01205 2.05128 R7 5.07377 0.14238 0.00000 -0.16415 -0.16439 4.90938 R8 2.06601 -0.01319 0.00000 -0.00166 -0.00166 2.06434 R9 2.06592 -0.01318 0.00000 -0.00205 -0.00205 2.06386 R10 2.74674 -0.14663 0.00000 -0.00547 -0.00543 2.74131 R11 2.06592 -0.01315 0.00000 -0.00205 -0.00205 2.06387 R12 2.06601 -0.01309 0.00000 -0.00164 -0.00164 2.06437 R13 2.76749 -0.06605 0.00000 -0.04535 -0.04539 2.72209 R14 2.06333 -0.05067 0.00000 -0.01204 -0.01204 2.05129 R15 2.06592 -0.01547 0.00000 -0.00477 -0.00477 2.06115 R16 2.06601 -0.01515 0.00000 -0.00509 -0.00509 2.06092 A1 1.41218 0.07413 0.00000 -0.01165 -0.01194 1.40024 A2 2.13135 -0.01073 0.00000 0.00161 0.00144 2.13278 A3 2.10601 -0.01223 0.00000 -0.00174 -0.00211 2.10390 A4 1.78873 0.01149 0.00000 -0.00617 -0.00626 1.78247 A5 1.83859 -0.06661 0.00000 -0.02314 -0.02292 1.81567 A6 1.98903 0.01428 0.00000 0.01423 0.01396 2.00299 A7 2.12398 0.09844 0.00000 0.02504 0.02518 2.14915 A8 2.05608 -0.04111 0.00000 -0.00922 -0.00928 2.04681 A9 2.09813 -0.05457 0.00000 -0.01496 -0.01508 2.08306 A10 1.29857 0.05632 0.00000 0.06119 0.06087 1.35944 A11 2.12120 -0.00703 0.00000 -0.00865 -0.01015 2.11106 A12 2.11537 -0.01705 0.00000 -0.01298 -0.01275 2.10262 A13 1.85180 0.01376 0.00000 0.01804 0.01876 1.87056 A14 2.03280 -0.06717 0.00000 -0.02650 -0.02660 2.00620 A15 1.92960 0.02006 0.00000 -0.00572 -0.00612 1.92348 A16 1.29826 0.05419 0.00000 0.06044 0.06008 1.35835 A17 2.03486 -0.06638 0.00000 -0.02592 -0.02601 2.00885 A18 1.85394 0.01433 0.00000 0.01835 0.01908 1.87302 A19 2.11434 -0.01658 0.00000 -0.01304 -0.01282 2.10152 A20 2.11963 -0.00649 0.00000 -0.00873 -0.01021 2.10942 A21 1.92988 0.01956 0.00000 -0.00586 -0.00626 1.92362 A22 2.12001 0.10034 0.00000 0.02515 0.02530 2.14531 A23 2.10253 -0.05577 0.00000 -0.01494 -0.01505 2.08747 A24 2.05467 -0.04146 0.00000 -0.00936 -0.00941 2.04525 A25 1.41295 0.07445 0.00000 -0.01155 -0.01184 1.40111 A26 1.83896 -0.06693 0.00000 -0.02310 -0.02289 1.81607 A27 1.78715 0.01156 0.00000 -0.00623 -0.00631 1.78084 A28 2.10655 -0.01251 0.00000 -0.00184 -0.00221 2.10435 A29 2.13115 -0.01048 0.00000 0.00166 0.00148 2.13263 A30 1.98887 0.01429 0.00000 0.01423 0.01397 2.00284 D1 1.99672 -0.07958 0.00000 -0.05696 -0.05671 1.94001 D2 -1.25194 -0.05376 0.00000 -0.04880 -0.04846 -1.30040 D3 -2.55689 -0.02011 0.00000 -0.07146 -0.07151 -2.62840 D4 0.47763 0.00571 0.00000 -0.06331 -0.06326 0.41438 D5 0.20751 -0.04489 0.00000 -0.02344 -0.02336 0.18415 D6 -3.04115 -0.01908 0.00000 -0.01528 -0.01511 -3.05626 D7 0.00010 -0.00020 0.00000 -0.00014 -0.00013 -0.00003 D8 -2.08548 -0.00586 0.00000 0.00375 0.00366 -2.08182 D9 2.11311 0.00040 0.00000 0.00004 -0.00003 2.11308 D10 -2.11291 -0.00061 0.00000 -0.00023 -0.00015 -2.11306 D11 2.08470 -0.00627 0.00000 0.00366 0.00364 2.08834 D12 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D13 2.08495 0.00569 0.00000 -0.00390 -0.00380 2.08114 D14 -0.00063 0.00003 0.00000 -0.00001 -0.00001 -0.00064 D15 -2.08523 0.00630 0.00000 -0.00371 -0.00370 -2.08893 D16 -1.94054 0.08478 0.00000 0.01858 0.01892 -1.92162 D17 2.60457 0.03479 0.00000 -0.03958 -0.03919 2.56538 D18 0.01139 0.03759 0.00000 0.02140 0.02138 0.03278 D19 1.31066 0.05724 0.00000 0.00980 0.01009 1.32075 D20 -0.42742 0.00725 0.00000 -0.04836 -0.04802 -0.47544 D21 -3.02060 0.01005 0.00000 0.01262 0.01255 -3.00805 D22 -0.00045 0.00021 0.00000 0.00005 0.00005 -0.00040 D23 2.04903 0.00801 0.00000 0.01220 0.01150 2.06053 D24 -2.07512 -0.00033 0.00000 0.00139 0.00052 -2.07460 D25 2.07629 0.00048 0.00000 -0.00120 -0.00032 2.07596 D26 -2.15742 0.00828 0.00000 0.01095 0.01113 -2.14629 D27 0.00161 -0.00005 0.00000 0.00014 0.00015 0.00176 D28 -2.05132 -0.00787 0.00000 -0.01236 -0.01167 -2.06299 D29 -0.00185 -0.00007 0.00000 -0.00022 -0.00021 -0.00206 D30 2.15719 -0.00841 0.00000 -0.01102 -0.01120 2.14599 D31 1.94566 -0.08485 0.00000 -0.01788 -0.01822 1.92744 D32 -1.31593 -0.05670 0.00000 -0.00999 -0.01026 -1.32619 D33 -0.00857 -0.03735 0.00000 -0.02087 -0.02085 -0.02942 D34 3.01302 -0.00920 0.00000 -0.01297 -0.01289 3.00013 D35 -2.59680 -0.03567 0.00000 0.04003 0.03963 -2.55717 D36 0.42479 -0.00752 0.00000 0.04793 0.04759 0.47238 D37 -2.00710 0.08000 0.00000 0.05590 0.05567 -1.95143 D38 -0.21704 0.04517 0.00000 0.02247 0.02240 -0.19464 D39 2.54790 0.02028 0.00000 0.07042 0.07047 2.61837 D40 1.25132 0.05390 0.00000 0.04867 0.04834 1.29966 D41 3.04139 0.01906 0.00000 0.01524 0.01507 3.05646 D42 -0.47687 -0.00582 0.00000 0.06319 0.06314 -0.41372 Item Value Threshold Converged? Maximum Force 0.151213 0.000450 NO RMS Force 0.048443 0.000300 NO Maximum Displacement 0.151922 0.001800 NO RMS Displacement 0.044957 0.001200 NO Predicted change in Energy=-4.254596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675915 0.272970 1.073338 2 6 0 -1.687925 0.692016 0.112614 3 6 0 -1.013901 -0.232915 -0.794595 4 6 0 0.904817 0.439598 0.822654 5 6 0 -0.215015 1.200610 1.343421 6 6 0 -0.841455 0.906448 2.606747 7 1 0 -3.484002 0.928661 1.399602 8 1 0 -1.514560 1.758684 0.010403 9 1 0 -0.544719 2.094062 0.822517 10 1 0 -0.610213 -0.017146 3.138868 11 1 0 -1.311200 1.679272 3.216231 12 1 0 -2.836762 -0.786437 1.276898 13 1 0 -0.715434 0.081027 -1.797443 14 1 0 -1.267699 -1.295163 -0.791731 15 1 0 1.331904 -0.381989 1.401784 16 1 0 1.680467 0.922543 0.223903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440387 0.000000 3 C 2.550957 1.460422 0.000000 4 C 3.593362 2.700034 2.597932 0.000000 5 C 2.643764 1.985704 2.695241 1.450641 0.000000 6 C 2.473435 2.642573 3.591241 2.539764 1.440469 7 H 1.090589 2.222214 3.502165 4.453514 3.280760 8 H 2.164699 1.085488 2.205709 2.872825 1.943502 9 H 2.814477 1.943352 2.872282 2.199637 1.085496 10 H 2.935593 3.289770 3.960007 2.805134 2.205162 11 H 2.903812 3.278573 4.453266 3.489518 2.222197 12 H 1.090711 2.204814 2.814301 3.963447 3.290339 13 H 3.481624 2.228757 1.092403 3.101402 3.371781 14 H 2.814355 2.223355 1.092150 3.214881 3.449043 15 H 4.074243 3.454680 3.217002 1.092154 2.213816 16 H 4.485704 3.378105 3.103552 1.092415 2.218894 6 7 8 9 10 6 C 0.000000 7 H 2.905296 0.000000 8 H 2.814316 2.549022 0.000000 9 H 2.163782 3.214121 1.308663 0.000000 10 H 1.090712 3.489736 3.709273 3.134799 0.000000 11 H 1.090591 2.929953 3.213253 2.547432 1.837172 12 H 2.935236 1.837263 3.135262 3.709069 3.002709 13 H 4.482643 4.313299 2.592575 3.308420 4.938408 14 H 4.071661 3.828751 3.167072 3.823001 4.185119 15 H 2.799196 4.991068 3.823713 3.160394 2.631044 16 H 3.469624 5.296607 3.309518 2.585004 3.824559 11 12 13 14 15 11 H 0.000000 12 H 3.488277 0.000000 13 H 5.295871 3.834591 0.000000 14 H 4.991284 2.645748 1.791745 0.000000 15 H 3.811432 4.190101 3.826359 3.521835 0.000000 16 H 4.298457 4.943153 3.245663 3.826409 1.791843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247317 1.261821 -0.192768 2 6 0 0.994925 -0.009874 0.434770 3 6 0 1.287219 -1.288785 -0.206934 4 6 0 -1.310571 -1.261935 -0.203362 5 6 0 -0.990745 0.001552 0.433562 6 6 0 -1.226075 1.276407 -0.194383 7 1 0 1.481360 2.157834 0.383226 8 1 0 0.655920 0.002837 1.465886 9 1 0 -0.652713 0.011675 1.465033 10 1 0 -1.489899 1.333982 -1.251139 11 1 0 -1.448540 2.175458 0.381469 12 1 0 1.512753 1.315606 -1.249319 13 1 0 1.601689 -2.153786 0.381477 14 1 0 1.746206 -1.319312 -1.197485 15 1 0 -1.775414 -1.280844 -1.191473 16 1 0 -1.643778 -2.118560 0.387009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1876088 3.6220005 2.2415690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2350494740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005462 -0.000132 0.002149 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724036. 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) = -231.403542484 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037290559 0.007116720 -0.027725062 2 6 -0.115878188 -0.093055838 -0.105617070 3 6 -0.051711492 0.038529494 0.029497053 4 6 -0.033067740 0.041576305 0.039963581 5 6 0.140867546 0.000048128 0.114751964 6 6 0.018187009 0.000948193 -0.042304621 7 1 0.018680968 -0.000004387 0.001010447 8 1 -0.042013500 -0.030147917 -0.035077370 9 1 0.047776052 0.000797964 0.039904435 10 1 0.001084289 0.010236413 -0.009837280 11 1 -0.002822171 -0.007450274 -0.016938929 12 1 0.005047991 0.011638385 -0.006423841 13 1 0.011777144 0.008390384 0.020219373 14 1 0.004401986 0.011733699 0.013260331 15 1 -0.016924575 0.003946527 -0.005271164 16 1 -0.022695877 -0.004303795 -0.009411847 ------------------------------------------------------------------- Cartesian Forces: Max 0.140867546 RMS 0.043498333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111347347 RMS 0.037036221 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 --- -0.26831 0.00594 0.01279 0.01493 0.01684 Eigenvalues --- 0.02879 0.03195 0.03275 0.04390 0.04485 Eigenvalues --- 0.04635 0.04758 0.05648 0.05678 0.07439 Eigenvalues --- 0.07528 0.07931 0.08018 0.08353 0.08735 Eigenvalues --- 0.08894 0.09761 0.12791 0.14549 0.15893 Eigenvalues --- 0.16021 0.17137 0.27848 0.33622 0.34091 Eigenvalues --- 0.34431 0.34436 0.34436 0.34439 0.34440 Eigenvalues --- 0.34441 0.34441 0.34553 0.34598 0.34986 Eigenvalues --- 0.35426 0.448881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D4 1 0.69167 -0.43040 -0.17362 0.17144 0.16978 D42 D20 D36 D3 D39 1 -0.16953 0.15472 -0.15377 0.15323 -0.15006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09036 0.09036 0.05218 -0.26831 2 R2 -0.43040 -0.43040 -0.00004 0.00594 3 R3 0.00417 0.00417 -0.00195 0.01279 4 R4 0.00298 0.00298 0.01528 0.01493 5 R5 -0.09243 -0.09243 -0.00054 0.01684 6 R6 -0.00100 -0.00100 0.00037 0.02879 7 R7 0.69167 0.69167 -0.00343 0.03195 8 R8 -0.00473 -0.00473 -0.00049 0.03275 9 R9 -0.00354 -0.00354 -0.01630 0.04390 10 R10 -0.08569 -0.08569 0.00261 0.04485 11 R11 -0.00354 -0.00354 0.00032 0.04635 12 R12 -0.00473 -0.00473 -0.00567 0.04758 13 R13 0.09030 0.09030 0.01328 0.05648 14 R14 -0.00100 -0.00100 0.02002 0.05678 15 R15 0.00298 0.00298 0.00011 0.07439 16 R16 0.00417 0.00417 -0.00215 0.07528 17 A1 0.12513 0.12513 -0.00638 0.07931 18 A2 -0.01482 -0.01482 -0.00008 0.08018 19 A3 -0.00509 -0.00509 0.00327 0.08353 20 A4 0.03523 0.03523 0.01188 0.08735 21 A5 -0.02157 -0.02157 -0.00031 0.08894 22 A6 -0.02404 -0.02404 0.00005 0.09761 23 A7 0.01049 0.01049 0.00003 0.12791 24 A8 -0.00610 -0.00610 -0.04096 0.14549 25 A9 -0.00297 -0.00297 0.00101 0.15893 26 A10 -0.09653 -0.09653 0.01023 0.16021 27 A11 0.01932 0.01932 0.00007 0.17137 28 A12 0.01945 0.01945 0.07050 0.27848 29 A13 -0.03055 -0.03055 -0.00853 0.33622 30 A14 -0.00206 -0.00206 -0.04179 0.34091 31 A15 0.03327 0.03327 -0.00205 0.34431 32 A16 -0.09667 -0.09667 0.00000 0.34436 33 A17 -0.00298 -0.00298 0.00000 0.34436 34 A18 -0.03123 -0.03123 -0.00076 0.34439 35 A19 0.02029 0.02029 -0.00055 0.34440 36 A20 0.02004 0.02004 0.00000 0.34441 37 A21 0.03334 0.03334 0.00000 0.34441 38 A22 0.01220 0.01220 -0.01433 0.34553 39 A23 -0.00424 -0.00424 -0.00002 0.34598 40 A24 -0.00609 -0.00609 -0.02126 0.34986 41 A25 0.12482 0.12482 -0.00483 0.35426 42 A26 -0.02189 -0.02189 -0.13751 0.44888 43 A27 0.03561 0.03561 0.000001000.00000 44 A28 -0.00505 -0.00505 0.000001000.00000 45 A29 -0.01470 -0.01470 0.000001000.00000 46 A30 -0.02406 -0.02406 0.000001000.00000 47 D1 0.03377 0.03377 0.000001000.00000 48 D2 0.05032 0.05032 0.000001000.00000 49 D3 0.15323 0.15323 0.000001000.00000 50 D4 0.16978 0.16978 0.000001000.00000 51 D5 -0.01257 -0.01257 0.000001000.00000 52 D6 0.00398 0.00398 0.000001000.00000 53 D7 0.00018 0.00018 0.000001000.00000 54 D8 -0.01967 -0.01967 0.000001000.00000 55 D9 0.00075 0.00075 0.000001000.00000 56 D10 -0.00051 -0.00051 0.000001000.00000 57 D11 -0.02036 -0.02036 0.000001000.00000 58 D12 0.00005 0.00005 0.000001000.00000 59 D13 0.01994 0.01994 0.000001000.00000 60 D14 0.00009 0.00009 0.000001000.00000 61 D15 0.02050 0.02050 0.000001000.00000 62 D16 0.07948 0.07948 0.000001000.00000 63 D17 0.17144 0.17144 0.000001000.00000 64 D18 0.02432 0.02432 0.000001000.00000 65 D19 0.06275 0.06275 0.000001000.00000 66 D20 0.15472 0.15472 0.000001000.00000 67 D21 0.00760 0.00760 0.000001000.00000 68 D22 -0.00004 -0.00004 0.000001000.00000 69 D23 -0.01785 -0.01785 0.000001000.00000 70 D24 -0.00049 -0.00049 0.000001000.00000 71 D25 -0.00014 -0.00014 0.000001000.00000 72 D26 -0.01795 -0.01795 0.000001000.00000 73 D27 -0.00059 -0.00059 0.000001000.00000 74 D28 0.01837 0.01837 0.000001000.00000 75 D29 0.00056 0.00056 0.000001000.00000 76 D30 0.01792 0.01792 0.000001000.00000 77 D31 -0.08102 -0.08102 0.000001000.00000 78 D32 -0.06117 -0.06117 0.000001000.00000 79 D33 -0.02491 -0.02491 0.000001000.00000 80 D34 -0.00506 -0.00506 0.000001000.00000 81 D35 -0.17362 -0.17362 0.000001000.00000 82 D36 -0.15377 -0.15377 0.000001000.00000 83 D37 -0.03035 -0.03035 0.000001000.00000 84 D38 0.01551 0.01551 0.000001000.00000 85 D39 -0.15006 -0.15006 0.000001000.00000 86 D40 -0.04982 -0.04982 0.000001000.00000 87 D41 -0.00396 -0.00396 0.000001000.00000 88 D42 -0.16953 -0.16953 0.000001000.00000 RFO step: Lambda0=9.791590545D-03 Lambda=-7.51074602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05310895 RMS(Int)= 0.00249809 Iteration 2 RMS(Cart)= 0.00317662 RMS(Int)= 0.00030841 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00030840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72194 -0.08422 0.00000 -0.10176 -0.10179 2.62015 R2 4.67412 0.08732 0.00000 0.21757 0.21777 4.89188 R3 2.06091 -0.01354 0.00000 -0.01060 -0.01060 2.05031 R4 2.06115 -0.01325 0.00000 -0.00954 -0.00954 2.05161 R5 2.75980 -0.11135 0.00000 -0.03337 -0.03335 2.72645 R6 2.05128 -0.03303 0.00000 -0.01054 -0.01054 2.04074 R7 4.90938 0.09133 0.00000 -0.00211 -0.00231 4.90707 R8 2.06434 -0.01293 0.00000 -0.00951 -0.00951 2.05483 R9 2.06386 -0.01240 0.00000 -0.00882 -0.00882 2.05504 R10 2.74131 -0.10655 0.00000 -0.02949 -0.02945 2.71187 R11 2.06387 -0.01238 0.00000 -0.00882 -0.00882 2.05505 R12 2.06437 -0.01286 0.00000 -0.00947 -0.00947 2.05490 R13 2.72209 -0.08327 0.00000 -0.10107 -0.10110 2.62099 R14 2.05129 -0.03300 0.00000 -0.01054 -0.01054 2.04075 R15 2.06115 -0.01324 0.00000 -0.00952 -0.00952 2.05162 R16 2.06092 -0.01353 0.00000 -0.01060 -0.01060 2.05032 A1 1.40024 0.04839 0.00000 0.01835 0.01819 1.41843 A2 2.13278 -0.00680 0.00000 -0.00362 -0.00365 2.12914 A3 2.10390 -0.00706 0.00000 0.00010 0.00027 2.10417 A4 1.78247 0.00736 0.00000 -0.00503 -0.00492 1.77755 A5 1.81567 -0.04788 0.00000 -0.03305 -0.03307 1.78260 A6 2.00299 0.01032 0.00000 0.00917 0.00890 2.01189 A7 2.14915 0.06727 0.00000 0.02296 0.02266 2.17182 A8 2.04681 -0.02883 0.00000 -0.00948 -0.01008 2.03672 A9 2.08306 -0.03611 0.00000 -0.00847 -0.00908 2.07397 A10 1.35944 0.04522 0.00000 0.06342 0.06302 1.42246 A11 2.11106 -0.00770 0.00000 -0.00742 -0.00747 2.10359 A12 2.10262 -0.01319 0.00000 -0.01959 -0.01860 2.08402 A13 1.87056 0.00710 0.00000 -0.01201 -0.01179 1.85878 A14 2.00620 -0.05093 0.00000 -0.04578 -0.04569 1.96051 A15 1.92348 0.01773 0.00000 0.02121 0.02050 1.94398 A16 1.35835 0.04331 0.00000 0.06225 0.06186 1.42021 A17 2.00885 -0.05029 0.00000 -0.04554 -0.04549 1.96336 A18 1.87302 0.00754 0.00000 -0.01203 -0.01183 1.86118 A19 2.10152 -0.01286 0.00000 -0.01923 -0.01826 2.08325 A20 2.10942 -0.00700 0.00000 -0.00661 -0.00663 2.10279 A21 1.92362 0.01730 0.00000 0.02076 0.02005 1.94367 A22 2.14531 0.06890 0.00000 0.02466 0.02429 2.16960 A23 2.08747 -0.03709 0.00000 -0.00917 -0.00977 2.07770 A24 2.04525 -0.02915 0.00000 -0.00982 -0.01042 2.03483 A25 1.40111 0.04835 0.00000 0.01785 0.01768 1.41879 A26 1.81607 -0.04810 0.00000 -0.03298 -0.03299 1.78308 A27 1.78084 0.00760 0.00000 -0.00479 -0.00470 1.77614 A28 2.10435 -0.00727 0.00000 -0.00020 -0.00006 2.10428 A29 2.13263 -0.00656 0.00000 -0.00327 -0.00327 2.12936 A30 2.00284 0.01030 0.00000 0.00918 0.00891 2.01174 D1 1.94001 -0.06307 0.00000 -0.08274 -0.08285 1.85715 D2 -1.30040 -0.03805 0.00000 -0.02411 -0.02410 -1.32450 D3 -2.62840 -0.02420 0.00000 -0.07718 -0.07732 -2.70573 D4 0.41438 0.00081 0.00000 -0.01855 -0.01857 0.39581 D5 0.18415 -0.03533 0.00000 -0.05473 -0.05476 0.12939 D6 -3.05626 -0.01032 0.00000 0.00390 0.00400 -3.05226 D7 -0.00003 -0.00018 0.00000 -0.00034 -0.00036 -0.00040 D8 -2.08182 -0.00461 0.00000 -0.00539 -0.00522 -2.08704 D9 2.11308 -0.00041 0.00000 -0.00075 -0.00080 2.11228 D10 -2.11306 0.00020 0.00000 0.00032 0.00034 -2.11272 D11 2.08834 -0.00422 0.00000 -0.00474 -0.00452 2.08383 D12 0.00005 -0.00002 0.00000 -0.00009 -0.00009 -0.00004 D13 2.08114 0.00448 0.00000 0.00515 0.00495 2.08610 D14 -0.00064 0.00005 0.00000 0.00010 0.00010 -0.00054 D15 -2.08893 0.00425 0.00000 0.00474 0.00452 -2.08441 D16 -1.92162 0.06418 0.00000 0.06048 0.06072 -1.86089 D17 2.56538 0.02964 0.00000 0.03800 0.03832 2.60371 D18 0.03278 0.02978 0.00000 0.04199 0.04189 0.07467 D19 1.32075 0.03811 0.00000 0.00069 0.00080 1.32155 D20 -0.47544 0.00358 0.00000 -0.02179 -0.02159 -0.49703 D21 -3.00805 0.00371 0.00000 -0.01779 -0.01803 -3.02608 D22 -0.00040 0.00028 0.00000 0.00032 0.00032 -0.00008 D23 2.06053 0.00382 0.00000 0.00472 0.00393 2.06447 D24 -2.07460 -0.00208 0.00000 -0.00839 -0.00852 -2.08312 D25 2.07596 0.00228 0.00000 0.00829 0.00842 2.08438 D26 -2.14629 0.00581 0.00000 0.01270 0.01203 -2.13426 D27 0.00176 -0.00008 0.00000 -0.00042 -0.00042 0.00134 D28 -2.06299 -0.00355 0.00000 -0.00399 -0.00320 -2.06619 D29 -0.00206 -0.00001 0.00000 0.00041 0.00042 -0.00164 D30 2.14599 -0.00591 0.00000 -0.01270 -0.01203 2.13395 D31 1.92744 -0.06429 0.00000 -0.06064 -0.06091 1.86653 D32 -1.32619 -0.03762 0.00000 0.00015 0.00002 -1.32617 D33 -0.02942 -0.02954 0.00000 -0.04171 -0.04161 -0.07103 D34 3.00013 -0.00288 0.00000 0.01909 0.01931 3.01944 D35 -2.55717 -0.03050 0.00000 -0.03907 -0.03938 -2.59655 D36 0.47238 -0.00384 0.00000 0.02173 0.02155 0.49393 D37 -1.95143 0.06364 0.00000 0.08380 0.08391 -1.86752 D38 -0.19464 0.03566 0.00000 0.05561 0.05564 -0.13900 D39 2.61837 0.02454 0.00000 0.07829 0.07844 2.69681 D40 1.29966 0.03826 0.00000 0.02441 0.02438 1.32404 D41 3.05646 0.01028 0.00000 -0.00378 -0.00389 3.05256 D42 -0.41372 -0.00084 0.00000 0.01890 0.01891 -0.39481 Item Value Threshold Converged? Maximum Force 0.111347 0.000450 NO RMS Force 0.037036 0.000300 NO Maximum Displacement 0.209039 0.001800 NO RMS Displacement 0.055034 0.001200 NO Predicted change in Energy=-8.452589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699692 0.263370 1.012739 2 6 0 -1.767033 0.668393 0.070112 3 6 0 -1.024937 -0.229271 -0.781414 4 6 0 0.894257 0.441877 0.833875 5 6 0 -0.159408 1.224084 1.414681 6 6 0 -0.780892 0.927269 2.618565 7 1 0 -3.502304 0.914105 1.343698 8 1 0 -1.625179 1.732647 -0.045863 9 1 0 -0.472573 2.131461 0.919894 10 1 0 -0.576206 -0.008486 3.129593 11 1 0 -1.254608 1.692104 3.225037 12 1 0 -2.833335 -0.789810 1.239928 13 1 0 -0.714893 0.082666 -1.775869 14 1 0 -1.238663 -1.295045 -0.748835 15 1 0 1.292161 -0.408204 1.383114 16 1 0 1.661694 0.915081 0.225955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386521 0.000000 3 C 2.503294 1.442776 0.000000 4 C 3.602822 2.777968 2.596710 0.000000 5 C 2.745464 2.168206 2.772041 1.435058 0.000000 6 C 2.588674 2.744832 3.599583 2.495366 1.386968 7 H 1.084977 2.166463 3.458432 4.451142 3.357987 8 H 2.105704 1.079913 2.179552 2.964386 2.130801 9 H 2.908339 2.130334 2.961858 2.174929 1.079917 10 H 3.010676 3.352113 3.942852 2.763225 2.152644 11 H 3.003966 3.356206 4.449278 3.449398 2.167002 12 H 1.085664 2.152168 2.769536 3.946755 3.352044 13 H 3.427596 2.204024 1.087370 3.086933 3.433803 14 H 2.768827 2.192016 1.087481 3.173517 3.491647 15 H 4.064859 3.498814 3.175868 1.087487 2.184585 16 H 4.479446 3.441120 3.089064 1.087404 2.196579 6 7 8 9 10 6 C 0.000000 7 H 3.005252 0.000000 8 H 2.908717 2.474771 0.000000 9 H 2.104905 3.292541 1.555711 0.000000 10 H 1.085672 3.550020 3.770334 3.077805 0.000000 11 H 1.084983 3.032632 3.292075 2.473520 1.833397 12 H 3.010236 1.833471 3.078261 3.769541 3.045642 13 H 4.475350 4.265284 2.558120 3.394615 4.908269 14 H 4.060494 3.792507 3.132169 3.887478 4.139600 15 H 2.758147 4.973625 3.890513 3.127100 2.588582 16 H 3.419204 5.283580 3.397916 2.552690 3.780514 11 12 13 14 15 11 H 0.000000 12 H 3.548653 0.000000 13 H 5.281159 3.787353 0.000000 14 H 4.971415 2.598734 1.796447 0.000000 15 H 3.780212 4.145581 3.774704 3.425895 0.000000 16 H 4.254771 4.913256 3.216889 3.774512 1.796289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302144 1.231379 -0.196699 2 6 0 1.086238 0.013087 0.429072 3 6 0 1.289267 -1.271881 -0.194817 4 6 0 -1.307370 -1.252718 -0.191803 5 6 0 -1.081950 0.021738 0.428149 6 6 0 -1.286505 1.242554 -0.197508 7 1 0 1.528589 2.132877 0.362943 8 1 0 0.779912 0.046858 1.464077 9 1 0 -0.775781 0.054403 1.463239 10 1 0 -1.514718 1.288101 -1.257945 11 1 0 -1.504013 2.146217 0.362198 12 1 0 1.530894 1.274383 -1.257118 13 1 0 1.592447 -2.131788 0.397649 14 1 0 1.700927 -1.318160 -1.200307 15 1 0 -1.724858 -1.291175 -1.195224 16 1 0 -1.624341 -2.106664 0.402127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3113720 3.4205118 2.1922594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6355000006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005122 -0.000074 -0.001074 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723976. 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) = -231.481486400 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016954222 -0.000865788 -0.023970998 2 6 -0.073257406 -0.055674976 -0.063963016 3 6 -0.016551526 0.025768757 0.029734164 4 6 -0.032326285 0.016956983 0.011750135 5 6 0.084313116 0.002929778 0.073476102 6 6 0.020110593 0.000502345 -0.020580105 7 1 0.016058200 0.001201072 0.005587221 8 1 -0.019700560 -0.015709601 -0.020701223 9 1 0.026874111 0.000321971 0.018132302 10 1 0.000775719 0.007479252 -0.005207633 11 1 -0.007208927 -0.006861419 -0.013902510 12 1 0.001900309 0.007889852 -0.004191696 13 1 0.008448052 0.007028845 0.015870027 14 1 0.004101961 0.008857325 0.009558052 15 1 -0.012481051 0.002805989 -0.004787575 16 1 -0.018010528 -0.002630385 -0.006803249 ------------------------------------------------------------------- Cartesian Forces: Max 0.084313116 RMS 0.026632249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064619729 RMS 0.020656714 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 --- -0.28896 0.00550 0.01277 0.01712 0.01747 Eigenvalues --- 0.02801 0.03014 0.03495 0.04537 0.04724 Eigenvalues --- 0.04866 0.04955 0.05712 0.07046 0.07354 Eigenvalues --- 0.07645 0.07985 0.07991 0.08234 0.08493 Eigenvalues --- 0.08617 0.09925 0.12453 0.15543 0.15980 Eigenvalues --- 0.16107 0.17210 0.30539 0.33800 0.34342 Eigenvalues --- 0.34433 0.34436 0.34436 0.34440 0.34441 Eigenvalues --- 0.34441 0.34441 0.34598 0.34875 0.35425 Eigenvalues --- 0.37374 0.534201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D4 1 0.70206 -0.40790 -0.18118 0.17885 0.16961 D42 D20 D36 D3 D39 1 -0.16935 0.15441 -0.15350 0.14558 -0.14226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07901 0.07901 0.01607 -0.28896 2 R2 -0.40790 -0.40790 -0.00009 0.00550 3 R3 0.00286 0.00286 -0.00021 0.01277 4 R4 0.00178 0.00178 0.00843 0.01712 5 R5 -0.09847 -0.09847 -0.00055 0.01747 6 R6 -0.00264 -0.00264 0.00033 0.02801 7 R7 0.70206 0.70206 -0.01497 0.03014 8 R8 -0.00601 -0.00601 -0.00078 0.03495 9 R9 -0.00472 -0.00472 -0.00704 0.04537 10 R10 -0.09104 -0.09104 -0.00009 0.04724 11 R11 -0.00472 -0.00472 -0.00005 0.04866 12 R12 -0.00600 -0.00600 0.00192 0.04955 13 R13 0.07905 0.07905 -0.00252 0.05712 14 R14 -0.00264 -0.00264 0.00131 0.07046 15 R15 0.00178 0.00178 0.00012 0.07354 16 R16 0.00286 0.00286 -0.00427 0.07645 17 A1 0.13023 0.13023 -0.00278 0.07985 18 A2 -0.01572 -0.01572 -0.00402 0.07991 19 A3 -0.00282 -0.00282 0.00768 0.08234 20 A4 0.03563 0.03563 -0.00453 0.08493 21 A5 -0.02998 -0.02998 -0.00007 0.08617 22 A6 -0.02178 -0.02178 -0.00017 0.09925 23 A7 0.01409 0.01409 0.00010 0.12453 24 A8 -0.00839 -0.00839 -0.01637 0.15543 25 A9 -0.00488 -0.00488 -0.00024 0.15980 26 A10 -0.09074 -0.09074 -0.00296 0.16107 27 A11 0.02094 0.02094 -0.00008 0.17210 28 A12 0.01672 0.01672 0.00797 0.30539 29 A13 -0.03247 -0.03247 0.00224 0.33800 30 A14 -0.00560 -0.00560 -0.01106 0.34342 31 A15 0.03521 0.03521 0.00060 0.34433 32 A16 -0.09088 -0.09088 0.00000 0.34436 33 A17 -0.00659 -0.00659 0.00000 0.34436 34 A18 -0.03316 -0.03316 -0.00043 0.34440 35 A19 0.01754 0.01754 -0.00002 0.34441 36 A20 0.02171 0.02171 0.00000 0.34441 37 A21 0.03515 0.03515 0.00000 0.34441 38 A22 0.01578 0.01578 0.00000 0.34598 39 A23 -0.00620 -0.00620 0.00291 0.34875 40 A24 -0.00843 -0.00843 0.00210 0.35425 41 A25 0.12988 0.12988 -0.00558 0.37374 42 A26 -0.03025 -0.03025 -0.09128 0.53420 43 A27 0.03598 0.03598 0.000001000.00000 44 A28 -0.00290 -0.00290 0.000001000.00000 45 A29 -0.01546 -0.01546 0.000001000.00000 46 A30 -0.02179 -0.02179 0.000001000.00000 47 D1 0.02330 0.02330 0.000001000.00000 48 D2 0.04732 0.04732 0.000001000.00000 49 D3 0.14558 0.14558 0.000001000.00000 50 D4 0.16961 0.16961 0.000001000.00000 51 D5 -0.01671 -0.01671 0.000001000.00000 52 D6 0.00732 0.00732 0.000001000.00000 53 D7 0.00006 0.00006 0.000001000.00000 54 D8 -0.01950 -0.01950 0.000001000.00000 55 D9 0.00192 0.00192 0.000001000.00000 56 D10 -0.00181 -0.00181 0.000001000.00000 57 D11 -0.02137 -0.02137 0.000001000.00000 58 D12 0.00004 0.00004 0.000001000.00000 59 D13 0.01966 0.01966 0.000001000.00000 60 D14 0.00010 0.00010 0.000001000.00000 61 D15 0.02152 0.02152 0.000001000.00000 62 D16 0.08929 0.08929 0.000001000.00000 63 D17 0.17885 0.17885 0.000001000.00000 64 D18 0.03421 0.03421 0.000001000.00000 65 D19 0.06485 0.06485 0.000001000.00000 66 D20 0.15441 0.15441 0.000001000.00000 67 D21 0.00977 0.00977 0.000001000.00000 68 D22 0.00003 0.00003 0.000001000.00000 69 D23 -0.01661 -0.01661 0.000001000.00000 70 D24 0.00057 0.00057 0.000001000.00000 71 D25 -0.00120 -0.00120 0.000001000.00000 72 D26 -0.01784 -0.01784 0.000001000.00000 73 D27 -0.00066 -0.00066 0.000001000.00000 74 D28 0.01726 0.01726 0.000001000.00000 75 D29 0.00061 0.00061 0.000001000.00000 76 D30 0.01780 0.01780 0.000001000.00000 77 D31 -0.09086 -0.09086 0.000001000.00000 78 D32 -0.06319 -0.06319 0.000001000.00000 79 D33 -0.03476 -0.03476 0.000001000.00000 80 D34 -0.00709 -0.00709 0.000001000.00000 81 D35 -0.18118 -0.18118 0.000001000.00000 82 D36 -0.15350 -0.15350 0.000001000.00000 83 D37 -0.01973 -0.01973 0.000001000.00000 84 D38 0.01978 0.01978 0.000001000.00000 85 D39 -0.14226 -0.14226 0.000001000.00000 86 D40 -0.04682 -0.04682 0.000001000.00000 87 D41 -0.00731 -0.00731 0.000001000.00000 88 D42 -0.16935 -0.16935 0.000001000.00000 RFO step: Lambda0=8.906487942D-04 Lambda=-2.48669563D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05357003 RMS(Int)= 0.00176943 Iteration 2 RMS(Cart)= 0.00202287 RMS(Int)= 0.00078977 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00078976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 -0.04937 0.00000 -0.05466 -0.05469 2.56545 R2 4.89188 0.05431 0.00000 0.03318 0.03340 4.92529 R3 2.05031 -0.00945 0.00000 -0.01198 -0.01198 2.03833 R4 2.05161 -0.00876 0.00000 -0.00992 -0.00992 2.04169 R5 2.72645 -0.06462 0.00000 -0.03753 -0.03751 2.68894 R6 2.04074 -0.01585 0.00000 -0.00186 -0.00186 2.03888 R7 4.90707 0.02950 0.00000 -0.11278 -0.11301 4.79406 R8 2.05483 -0.01009 0.00000 -0.01439 -0.01439 2.04044 R9 2.05504 -0.00920 0.00000 -0.01224 -0.01224 2.04280 R10 2.71187 -0.06022 0.00000 -0.02916 -0.02913 2.68273 R11 2.05505 -0.00918 0.00000 -0.01219 -0.01219 2.04286 R12 2.05490 -0.01005 0.00000 -0.01438 -0.01438 2.04052 R13 2.62099 -0.04915 0.00000 -0.05515 -0.05518 2.56581 R14 2.04075 -0.01583 0.00000 -0.00186 -0.00186 2.03889 R15 2.05162 -0.00875 0.00000 -0.00989 -0.00989 2.04173 R16 2.05032 -0.00946 0.00000 -0.01201 -0.01201 2.03831 A1 1.41843 0.02302 0.00000 0.03108 0.03264 1.45106 A2 2.12914 -0.00316 0.00000 0.00058 0.00059 2.12973 A3 2.10417 -0.00276 0.00000 0.00373 0.00384 2.10801 A4 1.77755 0.00270 0.00000 -0.02131 -0.02220 1.75534 A5 1.78260 -0.02602 0.00000 -0.02632 -0.02684 1.75576 A6 2.01189 0.00555 0.00000 0.00057 0.00017 2.01206 A7 2.17182 0.03048 0.00000 -0.01925 -0.02056 2.15126 A8 2.03672 -0.01065 0.00000 0.02651 0.02552 2.06224 A9 2.07397 -0.01923 0.00000 -0.00431 -0.00525 2.06873 A10 1.42246 0.02653 0.00000 0.05717 0.05867 1.48113 A11 2.10359 -0.00512 0.00000 -0.00127 -0.00042 2.10317 A12 2.08402 -0.00667 0.00000 -0.00835 -0.00770 2.07632 A13 1.85878 0.00127 0.00000 -0.06187 -0.06310 1.79567 A14 1.96051 -0.03005 0.00000 -0.05230 -0.05305 1.90746 A15 1.94398 0.01171 0.00000 0.03990 0.03749 1.98147 A16 1.42021 0.02534 0.00000 0.05783 0.05936 1.47957 A17 1.96336 -0.02968 0.00000 -0.05317 -0.05397 1.90939 A18 1.86118 0.00144 0.00000 -0.06249 -0.06378 1.79741 A19 2.08325 -0.00657 0.00000 -0.00775 -0.00711 2.07614 A20 2.10279 -0.00452 0.00000 -0.00038 0.00052 2.10331 A21 1.94367 0.01147 0.00000 0.03932 0.03679 1.98046 A22 2.16960 0.03138 0.00000 -0.01742 -0.01891 2.15069 A23 2.07770 -0.01981 0.00000 -0.00514 -0.00612 2.07158 A24 2.03483 -0.01080 0.00000 0.02640 0.02536 2.06020 A25 1.41879 0.02266 0.00000 0.02933 0.03090 1.44969 A26 1.78308 -0.02613 0.00000 -0.02599 -0.02650 1.75658 A27 1.77614 0.00308 0.00000 -0.02066 -0.02155 1.75459 A28 2.10428 -0.00280 0.00000 0.00373 0.00380 2.10809 A29 2.12936 -0.00304 0.00000 0.00065 0.00067 2.13003 A30 2.01174 0.00551 0.00000 0.00070 0.00033 2.01207 D1 1.85715 -0.03857 0.00000 -0.10026 -0.10014 1.75702 D2 -1.32450 -0.02121 0.00000 -0.01284 -0.01231 -1.33680 D3 -2.70573 -0.02118 0.00000 -0.10654 -0.10641 -2.81213 D4 0.39581 -0.00382 0.00000 -0.01911 -0.01858 0.37723 D5 0.12939 -0.02168 0.00000 -0.08725 -0.08762 0.04177 D6 -3.05226 -0.00432 0.00000 0.00017 0.00021 -3.05205 D7 -0.00040 -0.00005 0.00000 0.00005 0.00002 -0.00037 D8 -2.08704 -0.00224 0.00000 -0.00990 -0.00974 -2.09678 D9 2.11228 0.00009 0.00000 0.00624 0.00615 2.11843 D10 -2.11272 -0.00019 0.00000 -0.00642 -0.00633 -2.11905 D11 2.08383 -0.00237 0.00000 -0.01636 -0.01609 2.06773 D12 -0.00004 -0.00005 0.00000 -0.00022 -0.00021 -0.00025 D13 2.08610 0.00223 0.00000 0.01028 0.01009 2.09618 D14 -0.00054 0.00005 0.00000 0.00033 0.00032 -0.00022 D15 -2.08441 0.00237 0.00000 0.01648 0.01621 -2.06820 D16 -1.86089 0.03730 0.00000 0.08799 0.08725 -1.77364 D17 2.60371 0.02067 0.00000 0.12720 0.12665 2.73036 D18 0.07467 0.01690 0.00000 0.05866 0.05807 0.13274 D19 1.32155 0.01938 0.00000 -0.00181 -0.00154 1.32001 D20 -0.49703 0.00275 0.00000 0.03741 0.03786 -0.45918 D21 -3.02608 -0.00102 0.00000 -0.03114 -0.03072 -3.05679 D22 -0.00008 0.00028 0.00000 0.00025 0.00028 0.00020 D23 2.06447 0.00150 0.00000 0.01163 0.01081 2.07527 D24 -2.08312 -0.00152 0.00000 -0.01462 -0.01351 -2.09663 D25 2.08438 0.00172 0.00000 0.01383 0.01278 2.09716 D26 -2.13426 0.00295 0.00000 0.02521 0.02331 -2.11095 D27 0.00134 -0.00007 0.00000 -0.00104 -0.00101 0.00034 D28 -2.06619 -0.00119 0.00000 -0.01006 -0.00925 -2.07544 D29 -0.00164 0.00004 0.00000 0.00132 0.00128 -0.00036 D30 2.13395 -0.00298 0.00000 -0.02493 -0.02303 2.11092 D31 1.86653 -0.03740 0.00000 -0.08914 -0.08838 1.77815 D32 -1.32617 -0.01900 0.00000 0.00461 0.00432 -1.32185 D33 -0.07103 -0.01676 0.00000 -0.05913 -0.05852 -0.12956 D34 3.01944 0.00164 0.00000 0.03462 0.03418 3.05362 D35 -2.59655 -0.02129 0.00000 -0.12876 -0.12819 -2.72474 D36 0.49393 -0.00289 0.00000 -0.03501 -0.03549 0.45844 D37 -1.86752 0.03920 0.00000 0.10459 0.10450 -1.76302 D38 -0.13900 0.02197 0.00000 0.09097 0.09137 -0.04763 D39 2.69681 0.02158 0.00000 0.11116 0.11106 2.80787 D40 1.32404 0.02149 0.00000 0.01374 0.01319 1.33724 D41 3.05256 0.00427 0.00000 0.00012 0.00006 3.05263 D42 -0.39481 0.00387 0.00000 0.02031 0.01975 -0.37506 Item Value Threshold Converged? Maximum Force 0.064620 0.000450 NO RMS Force 0.020657 0.000300 NO Maximum Displacement 0.165219 0.001800 NO RMS Displacement 0.054112 0.001200 NO Predicted change in Energy=-4.010535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687567 0.258306 0.987173 2 6 0 -1.815037 0.676681 0.034980 3 6 0 -1.022885 -0.213408 -0.742805 4 6 0 0.853152 0.441021 0.834568 5 6 0 -0.126768 1.262570 1.451169 6 6 0 -0.757971 0.928556 2.605965 7 1 0 -3.481371 0.890373 1.353001 8 1 0 -1.686887 1.738529 -0.106943 9 1 0 -0.414537 2.180764 0.963103 10 1 0 -0.563972 -0.018623 3.088215 11 1 0 -1.259303 1.662492 3.217061 12 1 0 -2.788266 -0.791476 1.221937 13 1 0 -0.643733 0.090468 -1.707054 14 1 0 -1.200611 -1.276828 -0.664554 15 1 0 1.204730 -0.436960 1.358188 16 1 0 1.589413 0.869777 0.171205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357578 0.000000 3 C 2.446734 1.422924 0.000000 4 C 3.548713 2.795373 2.536907 0.000000 5 C 2.789539 2.280156 2.791963 1.419642 0.000000 6 C 2.606350 2.791200 3.548030 2.443615 1.357769 7 H 1.078639 2.135301 3.413925 4.388483 3.376615 8 H 2.095116 1.078928 2.157608 3.003626 2.255709 9 H 2.977094 2.255012 3.002043 2.156446 1.078935 10 H 3.000120 3.372070 3.863322 2.701563 2.124270 11 H 2.997344 3.377322 4.388101 3.410385 2.135637 12 H 1.080415 2.124035 2.703876 3.863810 3.369751 13 H 3.385896 2.179514 1.079757 2.970421 3.408145 14 H 2.701088 2.164038 1.081005 3.068602 3.475337 15 H 3.971275 3.479953 3.070247 1.081035 2.161003 16 H 4.396846 3.412641 2.972002 1.079797 2.176665 6 7 8 9 10 6 C 0.000000 7 H 2.998046 0.000000 8 H 2.979733 2.463935 0.000000 9 H 2.094032 3.350015 1.720304 0.000000 10 H 1.080439 3.514037 3.815437 3.061983 0.000000 11 H 1.078626 3.001412 3.352255 2.462227 1.823796 12 H 2.999356 1.823783 3.062659 3.812583 3.004626 13 H 4.395177 4.249232 2.522822 3.398766 4.797174 14 H 3.969375 3.737532 3.104798 3.901554 4.008948 15 H 2.696994 4.870460 3.903948 3.103320 2.509245 16 H 3.382562 5.206718 3.400916 2.522222 3.732998 11 12 13 14 15 11 H 0.000000 12 H 3.512862 0.000000 13 H 5.205487 3.735751 0.000000 14 H 4.869289 2.512979 1.807324 0.000000 15 H 3.732903 4.011017 3.618108 3.253080 0.000000 16 H 4.245093 4.798736 3.020284 3.618099 1.806785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304985 1.206543 -0.202540 2 6 0 1.141600 0.024632 0.445077 3 6 0 1.265697 -1.239865 -0.195516 4 6 0 -1.271202 -1.234060 -0.193823 5 6 0 -1.138556 0.026879 0.444785 6 6 0 -1.301363 1.209354 -0.202350 7 1 0 1.503947 2.125586 0.325889 8 1 0 0.861909 0.049296 1.486831 9 1 0 -0.858390 0.053094 1.486380 10 1 0 -1.500984 1.235893 -1.263856 11 1 0 -1.497463 2.128811 0.326402 12 1 0 1.503639 1.232422 -1.264219 13 1 0 1.504830 -2.123335 0.377345 14 1 0 1.622030 -1.277292 -1.215418 15 1 0 -1.631040 -1.269455 -1.212597 16 1 0 -1.515444 -2.115913 0.379451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4305425 3.3948360 2.2228544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9940710910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001196 0.000022 -0.002188 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724015. 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) = -231.523331896 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372756 -0.000990846 -0.009631113 2 6 -0.044492188 -0.037796629 -0.048864847 3 6 0.003670161 0.021136235 0.025668554 4 6 -0.030468693 0.007510374 -0.005407710 5 6 0.062310405 0.001438999 0.043649090 6 6 0.008860053 0.001955688 -0.002251265 7 1 0.011434388 0.002771067 0.006477470 8 1 -0.013890315 -0.010654850 -0.013857975 9 1 0.018183658 0.000362440 0.012769052 10 1 0.001005160 0.004210025 -0.002857967 11 1 -0.008114354 -0.004021619 -0.009931889 12 1 0.000967633 0.004187843 -0.002864735 13 1 0.005472892 0.004642820 0.009459786 14 1 0.003224361 0.005129403 0.005635368 15 1 -0.007482375 0.001318530 -0.003428082 16 1 -0.011053542 -0.001199478 -0.004563738 ------------------------------------------------------------------- Cartesian Forces: Max 0.062310405 RMS 0.018103007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037579951 RMS 0.013117033 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.31717 0.00525 0.01070 0.01278 0.01842 Eigenvalues --- 0.02402 0.02783 0.03634 0.04849 0.04871 Eigenvalues --- 0.05187 0.05222 0.05842 0.07364 0.07371 Eigenvalues --- 0.07931 0.07947 0.08015 0.08206 0.08394 Eigenvalues --- 0.08708 0.10032 0.12252 0.15269 0.15979 Eigenvalues --- 0.16225 0.17113 0.30375 0.33839 0.34421 Eigenvalues --- 0.34436 0.34436 0.34436 0.34441 0.34441 Eigenvalues --- 0.34441 0.34442 0.34598 0.34937 0.35403 Eigenvalues --- 0.39892 0.510861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D35 1 0.60346 -0.46808 0.16684 0.16629 -0.16141 D17 D20 D36 A25 A1 1 0.16053 0.15766 -0.15562 0.14878 0.14813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07094 0.16684 0.00944 -0.31717 2 R2 -0.40165 -0.46808 0.00005 0.00525 3 R3 0.00117 0.00479 -0.04281 0.01070 4 R4 0.00036 0.00217 0.00236 0.01278 5 R5 -0.10443 -0.12711 -0.00036 0.01842 6 R6 -0.00315 -0.03540 -0.01584 0.02402 7 R7 0.69126 0.60346 0.00031 0.02783 8 R8 -0.00804 0.00162 -0.00028 0.03634 9 R9 -0.00647 0.00089 -0.01186 0.04849 10 R10 -0.09581 -0.12377 0.00370 0.04871 11 R11 -0.00646 0.00092 -0.00253 0.05187 12 R12 -0.00803 0.00164 0.00367 0.05222 13 R13 0.07084 0.16629 -0.00218 0.05842 14 R14 -0.00315 -0.03531 0.00181 0.07364 15 R15 0.00037 0.00215 -0.00352 0.07371 16 R16 0.00117 0.00479 -0.00893 0.07931 17 A1 0.13559 0.14813 0.00020 0.07947 18 A2 -0.01540 -0.01487 0.00967 0.08015 19 A3 -0.00061 -0.01166 -0.00033 0.08206 20 A4 0.03107 0.03963 0.00033 0.08394 21 A5 -0.03420 -0.04053 0.01021 0.08708 22 A6 -0.02113 -0.01514 -0.00024 0.10032 23 A7 0.01132 0.07224 -0.00004 0.12252 24 A8 -0.00611 -0.02206 -0.02700 0.15269 25 A9 -0.00666 -0.05026 0.00019 0.15979 26 A10 -0.08208 -0.07102 0.00170 0.16225 27 A11 0.01852 0.01690 0.00015 0.17113 28 A12 0.01318 0.02138 0.02181 0.30375 29 A13 -0.03970 -0.00411 0.00303 0.33839 30 A14 -0.01413 -0.04236 -0.00972 0.34421 31 A15 0.03784 0.02260 0.00033 0.34436 32 A16 -0.08209 -0.07029 0.00001 0.34436 33 A17 -0.01528 -0.04310 -0.00332 0.34436 34 A18 -0.04043 -0.00416 -0.00038 0.34441 35 A19 0.01395 0.02216 -0.00019 0.34441 36 A20 0.01947 0.01652 0.00001 0.34441 37 A21 0.03748 0.02249 -0.00421 0.34442 38 A22 0.01268 0.07254 0.00000 0.34598 39 A23 -0.00800 -0.05116 -0.00314 0.34937 40 A24 -0.00607 -0.02156 0.00423 0.35403 41 A25 0.13487 0.14878 0.01200 0.39892 42 A26 -0.03436 -0.04088 -0.10478 0.51086 43 A27 0.03156 0.03928 0.000001000.00000 44 A28 -0.00080 -0.01171 0.000001000.00000 45 A29 -0.01492 -0.01474 0.000001000.00000 46 A30 -0.02111 -0.01498 0.000001000.00000 47 D1 0.01196 0.00322 0.000001000.00000 48 D2 0.04835 0.00682 0.000001000.00000 49 D3 0.13244 0.14149 0.000001000.00000 50 D4 0.16883 0.14509 0.000001000.00000 51 D5 -0.02748 -0.03655 0.000001000.00000 52 D6 0.00891 -0.03295 0.000001000.00000 53 D7 -0.00007 0.00016 0.000001000.00000 54 D8 -0.02013 -0.01104 0.000001000.00000 55 D9 0.00318 0.00536 0.000001000.00000 56 D10 -0.00326 -0.00516 0.000001000.00000 57 D11 -0.02332 -0.01636 0.000001000.00000 58 D12 0.00000 0.00004 0.000001000.00000 59 D13 0.02022 0.01124 0.000001000.00000 60 D14 0.00015 0.00004 0.000001000.00000 61 D15 0.02347 0.01644 0.000001000.00000 62 D16 0.10449 0.11490 0.000001000.00000 63 D17 0.19785 0.16053 0.000001000.00000 64 D18 0.04403 0.02900 0.000001000.00000 65 D19 0.06799 0.11203 0.000001000.00000 66 D20 0.16135 0.15766 0.000001000.00000 67 D21 0.00753 0.02613 0.000001000.00000 68 D22 0.00014 -0.00058 0.000001000.00000 69 D23 -0.01526 -0.00560 0.000001000.00000 70 D24 -0.00118 -0.00241 0.000001000.00000 71 D25 0.00057 0.00157 0.000001000.00000 72 D26 -0.01483 -0.00345 0.000001000.00000 73 D27 -0.00075 -0.00026 0.000001000.00000 74 D28 0.01615 0.00540 0.000001000.00000 75 D29 0.00075 0.00038 0.000001000.00000 76 D30 0.01483 0.00357 0.000001000.00000 77 D31 -0.10627 -0.11612 0.000001000.00000 78 D32 -0.06603 -0.11034 0.000001000.00000 79 D33 -0.04460 -0.02988 0.000001000.00000 80 D34 -0.00436 -0.02409 0.000001000.00000 81 D35 -0.20046 -0.16141 0.000001000.00000 82 D36 -0.16022 -0.15562 0.000001000.00000 83 D37 -0.00773 -0.00035 0.000001000.00000 84 D38 0.03109 0.03940 0.000001000.00000 85 D39 -0.12841 -0.13869 0.000001000.00000 86 D40 -0.04778 -0.00678 0.000001000.00000 87 D41 -0.00895 0.03297 0.000001000.00000 88 D42 -0.16845 -0.14512 0.000001000.00000 RFO step: Lambda0=2.807562249D-04 Lambda=-5.82535512D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.07502561 RMS(Int)= 0.00361616 Iteration 2 RMS(Cart)= 0.00456978 RMS(Int)= 0.00139166 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00139158 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56545 -0.01869 0.00000 -0.00231 -0.00234 2.56311 R2 4.92529 0.03758 0.00000 0.01324 0.01340 4.93868 R3 2.03833 -0.00459 0.00000 -0.00654 -0.00654 2.03179 R4 2.04169 -0.00478 0.00000 -0.00752 -0.00752 2.03417 R5 2.68894 -0.03529 0.00000 -0.02264 -0.02268 2.66626 R6 2.03888 -0.01031 0.00000 -0.00457 -0.00457 2.03431 R7 4.79406 0.00738 0.00000 -0.17032 -0.17048 4.62358 R8 2.04044 -0.00522 0.00000 -0.01080 -0.01080 2.02965 R9 2.04280 -0.00517 0.00000 -0.01097 -0.01097 2.03183 R10 2.68273 -0.03319 0.00000 -0.01711 -0.01708 2.66565 R11 2.04286 -0.00516 0.00000 -0.01098 -0.01098 2.03188 R12 2.04052 -0.00521 0.00000 -0.01085 -0.01085 2.02967 R13 2.56581 -0.01874 0.00000 -0.00371 -0.00370 2.56211 R14 2.03889 -0.01032 0.00000 -0.00464 -0.00464 2.03425 R15 2.04173 -0.00479 0.00000 -0.00755 -0.00755 2.03418 R16 2.03831 -0.00459 0.00000 -0.00654 -0.00654 2.03176 A1 1.45106 0.01495 0.00000 0.05689 0.05875 1.50981 A2 2.12973 -0.00154 0.00000 0.00427 0.00414 2.13387 A3 2.10801 -0.00182 0.00000 -0.00215 -0.00132 2.10669 A4 1.75534 0.00156 0.00000 -0.01769 -0.01902 1.73633 A5 1.75576 -0.01862 0.00000 -0.05604 -0.05669 1.69907 A6 2.01206 0.00365 0.00000 0.00207 0.00112 2.01318 A7 2.15126 0.01978 0.00000 -0.01507 -0.01695 2.13431 A8 2.06224 -0.00775 0.00000 0.01674 0.01484 2.07708 A9 2.06873 -0.01256 0.00000 -0.00625 -0.00796 2.06077 A10 1.48113 0.01969 0.00000 0.08610 0.08841 1.56954 A11 2.10317 -0.00304 0.00000 -0.00023 0.00109 2.10426 A12 2.07632 -0.00366 0.00000 -0.00874 -0.00689 2.06942 A13 1.79567 0.00072 0.00000 -0.06700 -0.06896 1.72671 A14 1.90746 -0.02197 0.00000 -0.08579 -0.08697 1.82049 A15 1.98147 0.00687 0.00000 0.04149 0.03682 2.01829 A16 1.47957 0.01924 0.00000 0.08818 0.09062 1.57019 A17 1.90939 -0.02184 0.00000 -0.08662 -0.08785 1.82154 A18 1.79741 0.00074 0.00000 -0.06766 -0.06970 1.72771 A19 2.07614 -0.00369 0.00000 -0.00931 -0.00742 2.06872 A20 2.10331 -0.00281 0.00000 -0.00052 0.00088 2.10419 A21 1.98046 0.00685 0.00000 0.04213 0.03739 2.01785 A22 2.15069 0.02015 0.00000 -0.01484 -0.01691 2.13377 A23 2.07158 -0.01294 0.00000 -0.00747 -0.00919 2.06239 A24 2.06020 -0.00767 0.00000 0.01826 0.01632 2.07652 A25 1.44969 0.01473 0.00000 0.05518 0.05711 1.50680 A26 1.75658 -0.01865 0.00000 -0.05563 -0.05629 1.70029 A27 1.75459 0.00179 0.00000 -0.01657 -0.01790 1.73669 A28 2.10809 -0.00182 0.00000 -0.00112 -0.00037 2.10771 A29 2.13003 -0.00152 0.00000 0.00334 0.00323 2.13326 A30 2.01207 0.00363 0.00000 0.00201 0.00112 2.01318 D1 1.75702 -0.02888 0.00000 -0.14718 -0.14695 1.61007 D2 -1.33680 -0.01539 0.00000 -0.03299 -0.03254 -1.36935 D3 -2.81213 -0.01780 0.00000 -0.13322 -0.13286 -2.94499 D4 0.37723 -0.00431 0.00000 -0.01904 -0.01846 0.35878 D5 0.04177 -0.01600 0.00000 -0.11524 -0.11553 -0.07376 D6 -3.05205 -0.00252 0.00000 -0.00106 -0.00113 -3.05318 D7 -0.00037 0.00001 0.00000 0.00124 0.00119 0.00082 D8 -2.09678 -0.00089 0.00000 -0.00747 -0.00666 -2.10344 D9 2.11843 0.00053 0.00000 0.01304 0.01306 2.13149 D10 -2.11905 -0.00055 0.00000 -0.01185 -0.01189 -2.13093 D11 2.06773 -0.00145 0.00000 -0.02056 -0.01974 2.04799 D12 -0.00025 -0.00003 0.00000 -0.00005 -0.00002 -0.00027 D13 2.09618 0.00091 0.00000 0.00909 0.00821 2.10439 D14 -0.00022 0.00001 0.00000 0.00038 0.00035 0.00013 D15 -2.06820 0.00143 0.00000 0.02090 0.02007 -2.04813 D16 -1.77364 0.02686 0.00000 0.13110 0.13009 -1.64355 D17 2.73036 0.01465 0.00000 0.15869 0.15790 2.88826 D18 0.13274 0.01222 0.00000 0.07960 0.07901 0.21175 D19 1.32001 0.01345 0.00000 0.01711 0.01730 1.33731 D20 -0.45918 0.00124 0.00000 0.04470 0.04511 -0.41407 D21 -3.05679 -0.00119 0.00000 -0.03439 -0.03378 -3.09058 D22 0.00020 0.00014 0.00000 0.00023 0.00026 0.00046 D23 2.07527 0.00102 0.00000 0.01355 0.01136 2.08664 D24 -2.09663 -0.00110 0.00000 -0.01616 -0.01435 -2.11098 D25 2.09716 0.00123 0.00000 0.01633 0.01460 2.11176 D26 -2.11095 0.00210 0.00000 0.02966 0.02570 -2.08525 D27 0.00034 -0.00002 0.00000 -0.00005 -0.00002 0.00032 D28 -2.07544 -0.00087 0.00000 -0.01285 -0.01067 -2.08611 D29 -0.00036 0.00001 0.00000 0.00048 0.00043 0.00007 D30 2.11092 -0.00211 0.00000 -0.02924 -0.02528 2.08564 D31 1.77815 -0.02693 0.00000 -0.13214 -0.13107 1.64708 D32 -1.32185 -0.01327 0.00000 -0.01552 -0.01577 -1.33762 D33 -0.12956 -0.01219 0.00000 -0.08076 -0.08013 -0.20969 D34 3.05362 0.00147 0.00000 0.03586 0.03518 3.08880 D35 -2.72474 -0.01495 0.00000 -0.15932 -0.15845 -2.88319 D36 0.45844 -0.00129 0.00000 -0.04269 -0.04314 0.41530 D37 -1.76302 0.02922 0.00000 0.15048 0.15024 -1.61279 D38 -0.04763 0.01618 0.00000 0.11798 0.11832 0.07069 D39 2.80787 0.01801 0.00000 0.13622 0.13590 2.94377 D40 1.33724 0.01553 0.00000 0.03400 0.03346 1.37069 D41 3.05263 0.00249 0.00000 0.00150 0.00154 3.05417 D42 -0.37506 0.00431 0.00000 0.01974 0.01912 -0.35594 Item Value Threshold Converged? Maximum Force 0.037580 0.000450 NO RMS Force 0.013117 0.000300 NO Maximum Displacement 0.218015 0.001800 NO RMS Displacement 0.075598 0.001200 NO Predicted change in Energy=-3.644477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683871 0.255883 0.979167 2 6 0 -1.875765 0.678904 -0.024663 3 6 0 -1.000780 -0.193276 -0.706141 4 6 0 0.808384 0.437893 0.815328 5 6 0 -0.068517 1.308716 1.495413 6 6 0 -0.750460 0.928500 2.603843 7 1 0 -3.471999 0.868650 1.378392 8 1 0 -1.787180 1.734983 -0.213661 9 1 0 -0.306841 2.251847 1.034427 10 1 0 -0.592594 -0.042221 3.041458 11 1 0 -1.276051 1.632716 3.223364 12 1 0 -2.730796 -0.786175 1.244918 13 1 0 -0.548657 0.102147 -1.634514 14 1 0 -1.113564 -1.252493 -0.559884 15 1 0 1.089362 -0.483732 1.292575 16 1 0 1.507718 0.819897 0.095187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356340 0.000000 3 C 2.423799 1.410924 0.000000 4 C 3.500831 2.822822 2.446695 0.000000 5 C 2.866190 2.444062 2.823462 1.410604 0.000000 6 C 2.613439 2.870131 3.503859 2.422699 1.355812 7 H 1.075179 2.133667 3.402923 4.338695 3.433810 8 H 2.101102 1.076509 2.139893 3.078671 2.460984 9 H 3.104384 2.461167 3.080544 2.140598 1.076477 10 H 2.952178 3.401124 3.772788 2.673743 2.118948 11 H 2.985640 3.437891 4.341777 3.401633 2.132822 12 H 1.076435 2.118814 2.674157 3.769441 3.396917 13 H 3.378476 2.164598 1.074043 2.820640 3.388627 14 H 2.666409 2.144225 1.075199 2.905597 3.446181 15 H 3.857790 3.446565 2.906531 1.075224 2.143524 16 H 4.320759 3.388540 2.821562 1.074057 2.164277 6 7 8 9 10 6 C 0.000000 7 H 2.985312 0.000000 8 H 3.108622 2.474628 0.000000 9 H 2.100265 3.471278 2.004065 0.000000 10 H 1.076442 3.447673 3.896318 3.061467 0.000000 11 H 1.075162 2.968149 3.476328 2.472678 1.818136 12 H 2.951019 1.818143 3.061716 3.892228 2.890144 13 H 4.322875 4.267442 2.493776 3.435540 4.678407 14 H 3.859759 3.717308 3.081986 3.933577 3.834818 15 H 2.664350 4.758394 3.932676 3.082112 2.466271 16 H 3.377057 5.142624 3.433530 2.495051 3.719552 11 12 13 14 15 11 H 0.000000 12 H 3.446965 0.000000 13 H 5.144971 3.720481 0.000000 14 H 4.760651 2.467833 1.819065 0.000000 15 H 3.715168 3.832407 3.405028 2.979175 0.000000 16 H 4.265623 4.676147 2.781315 3.405149 1.818848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301613 1.203671 -0.205265 2 6 0 1.222903 0.026223 0.463375 3 6 0 1.227996 -1.219004 -0.200016 4 6 0 -1.218688 -1.226115 -0.198898 5 6 0 -1.221149 0.019143 0.463772 6 6 0 -1.311811 1.194786 -0.205460 7 1 0 1.475564 2.138327 0.296899 8 1 0 1.002941 0.037969 1.517107 9 1 0 -1.001121 0.034483 1.517411 10 1 0 -1.450793 1.211476 -1.272762 11 1 0 -1.492568 2.128031 0.296888 12 1 0 1.439333 1.221445 -1.272705 13 1 0 1.397671 -2.128120 0.346139 14 1 0 1.493290 -1.245603 -1.241632 15 1 0 -1.485872 -1.254329 -1.240014 16 1 0 -1.383633 -2.135898 0.347622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4559363 3.3618084 2.2297585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9833304545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001240 0.000071 -0.002582 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724167. 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) = -231.559999611 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422747 0.003978923 -0.009025452 2 6 -0.026253184 -0.028258580 -0.020183652 3 6 0.017012184 0.019082022 0.025058367 4 6 -0.031585958 0.001941594 -0.016219619 5 6 0.032205963 -0.007737203 0.028689049 6 6 0.006168812 0.006101747 -0.003459249 7 1 0.007989374 0.003517381 0.004674666 8 1 -0.009161762 -0.004940617 -0.007983706 9 1 0.010101369 0.001686297 0.008028439 10 1 0.001167794 0.001614520 -0.001447072 11 1 -0.006438959 -0.001525823 -0.007337127 12 1 0.000577757 0.001410347 -0.001855421 13 1 0.001992685 0.002045174 0.003368119 14 1 0.002081261 0.001334979 0.001546767 15 1 -0.002153320 -0.000162363 -0.002037213 16 1 -0.004126762 -0.000088398 -0.001816897 ------------------------------------------------------------------- Cartesian Forces: Max 0.032205963 RMS 0.012206635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018162317 RMS 0.007488874 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 --- -0.31918 0.00501 0.01288 0.01856 0.02169 Eigenvalues --- 0.02372 0.02882 0.03902 0.05078 0.05199 Eigenvalues --- 0.05477 0.05562 0.06139 0.07373 0.07471 Eigenvalues --- 0.07814 0.07886 0.08020 0.08050 0.08173 Eigenvalues --- 0.09374 0.09846 0.12501 0.15356 0.15745 Eigenvalues --- 0.16064 0.17311 0.30057 0.33888 0.34433 Eigenvalues --- 0.34436 0.34436 0.34438 0.34441 0.34441 Eigenvalues --- 0.34441 0.34442 0.34598 0.34930 0.35379 Eigenvalues --- 0.39891 0.490921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D20 1 0.61902 -0.46568 0.16757 0.16685 0.15437 D36 D35 D17 D3 D39 1 -0.15255 -0.15030 0.14946 0.14914 -0.14645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07027 0.16757 -0.00900 -0.31918 2 R2 -0.40022 -0.46568 -0.00013 0.00501 3 R3 0.00023 0.00515 -0.00056 0.01288 4 R4 -0.00070 0.00252 0.00048 0.01856 5 R5 -0.10785 -0.12593 -0.03058 0.02169 6 R6 -0.00384 -0.03524 -0.02133 0.02372 7 R7 0.67042 0.61902 0.00098 0.02882 8 R8 -0.00957 0.00206 0.00012 0.03902 9 R9 -0.00800 0.00130 -0.00058 0.05078 10 R10 -0.09843 -0.12278 -0.00544 0.05199 11 R11 -0.00800 0.00134 -0.01294 0.05477 12 R12 -0.00956 0.00208 0.00458 0.05562 13 R13 0.06989 0.16685 0.00256 0.06139 14 R14 -0.00385 -0.03515 0.00115 0.07373 15 R15 -0.00070 0.00251 -0.00009 0.07471 16 R16 0.00023 0.00514 0.00021 0.07814 17 A1 0.14168 0.13502 0.00557 0.07886 18 A2 -0.01622 -0.01545 0.00198 0.08020 19 A3 0.00273 -0.00816 0.00007 0.08050 20 A4 0.02786 0.04286 -0.00224 0.08173 21 A5 -0.04119 -0.03308 0.00657 0.09374 22 A6 -0.02076 -0.01505 0.00020 0.09846 23 A7 0.00784 0.07374 0.00005 0.12501 24 A8 -0.00572 -0.02387 0.01472 0.15356 25 A9 -0.00915 -0.04882 0.00042 0.15745 26 A10 -0.06724 -0.07795 0.00319 0.16064 27 A11 0.01735 0.01525 0.00024 0.17311 28 A12 0.00892 0.01865 0.01429 0.30057 29 A13 -0.04982 0.00209 0.00161 0.33888 30 A14 -0.02739 -0.03644 -0.00106 0.34433 31 A15 0.03834 0.01677 -0.00025 0.34436 32 A16 -0.06696 -0.07735 0.00003 0.34436 33 A17 -0.02876 -0.03725 -0.00258 0.34438 34 A18 -0.05068 0.00214 -0.00120 0.34441 35 A19 0.00963 0.01952 0.00017 0.34441 36 A20 0.01844 0.01496 0.00000 0.34441 37 A21 0.03787 0.01658 0.00175 0.34442 38 A22 0.00858 0.07354 0.00000 0.34598 39 A23 -0.01054 -0.04949 -0.00122 0.34930 40 A24 -0.00543 -0.02340 0.00199 0.35379 41 A25 0.14055 0.13547 0.00544 0.39891 42 A26 -0.04125 -0.03335 -0.05169 0.49092 43 A27 0.02864 0.04258 0.000001000.00000 44 A28 0.00254 -0.00836 0.000001000.00000 45 A29 -0.01571 -0.01509 0.000001000.00000 46 A30 -0.02072 -0.01491 0.000001000.00000 47 D1 -0.00692 0.01403 0.000001000.00000 48 D2 0.04523 0.01117 0.000001000.00000 49 D3 0.11460 0.14914 0.000001000.00000 50 D4 0.16676 0.14628 0.000001000.00000 51 D5 -0.04272 -0.02721 0.000001000.00000 52 D6 0.00943 -0.03007 0.000001000.00000 53 D7 -0.00006 -0.00008 0.000001000.00000 54 D8 -0.01845 -0.00693 0.000001000.00000 55 D9 0.00698 0.00718 0.000001000.00000 56 D10 -0.00704 -0.00728 0.000001000.00000 57 D11 -0.02543 -0.01413 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.01859 0.00688 0.000001000.00000 60 D14 0.00020 0.00003 0.000001000.00000 61 D15 0.02563 0.01414 0.000001000.00000 62 D16 0.12317 0.10675 0.000001000.00000 63 D17 0.21978 0.14946 0.000001000.00000 64 D18 0.05498 0.02361 0.000001000.00000 65 D19 0.07177 0.11166 0.000001000.00000 66 D20 0.16837 0.15437 0.000001000.00000 67 D21 0.00357 0.02852 0.000001000.00000 68 D22 0.00024 -0.00054 0.000001000.00000 69 D23 -0.01356 -0.00831 0.000001000.00000 70 D24 -0.00141 -0.00170 0.000001000.00000 71 D25 0.00097 0.00093 0.000001000.00000 72 D26 -0.01283 -0.00684 0.000001000.00000 73 D27 -0.00067 -0.00024 0.000001000.00000 74 D28 0.01453 0.00804 0.000001000.00000 75 D29 0.00073 0.00027 0.000001000.00000 76 D30 0.01289 0.00688 0.000001000.00000 77 D31 -0.12511 -0.10798 0.000001000.00000 78 D32 -0.06971 -0.11023 0.000001000.00000 79 D33 -0.05567 -0.02447 0.000001000.00000 80 D34 -0.00027 -0.02672 0.000001000.00000 81 D35 -0.22242 -0.15030 0.000001000.00000 82 D36 -0.16702 -0.15255 0.000001000.00000 83 D37 0.01156 -0.01152 0.000001000.00000 84 D38 0.04674 0.02981 0.000001000.00000 85 D39 -0.11005 -0.14645 0.000001000.00000 86 D40 -0.04470 -0.01142 0.000001000.00000 87 D41 -0.00952 0.02992 0.000001000.00000 88 D42 -0.16631 -0.14634 0.000001000.00000 RFO step: Lambda0=2.536204157D-04 Lambda=-3.46559030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.06984198 RMS(Int)= 0.00263540 Iteration 2 RMS(Cart)= 0.00397008 RMS(Int)= 0.00076097 Iteration 3 RMS(Cart)= 0.00001399 RMS(Int)= 0.00076094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56311 -0.01381 0.00000 -0.01109 -0.01109 2.55202 R2 4.93868 0.01796 0.00000 -0.11185 -0.11179 4.82690 R3 2.03179 -0.00212 0.00000 -0.00332 -0.00332 2.02847 R4 2.03417 -0.00185 0.00000 -0.00285 -0.00285 2.03132 R5 2.66626 -0.01522 0.00000 -0.01651 -0.01653 2.64973 R6 2.03431 -0.00420 0.00000 -0.00217 -0.00217 2.03214 R7 4.62358 -0.01081 0.00000 -0.18458 -0.18464 4.43894 R8 2.02965 -0.00151 0.00000 -0.00279 -0.00279 2.02686 R9 2.03183 -0.00132 0.00000 -0.00240 -0.00240 2.02943 R10 2.66565 -0.01495 0.00000 -0.01583 -0.01582 2.64983 R11 2.03188 -0.00133 0.00000 -0.00244 -0.00244 2.02944 R12 2.02967 -0.00150 0.00000 -0.00280 -0.00280 2.02687 R13 2.56211 -0.01336 0.00000 -0.00989 -0.00989 2.55222 R14 2.03425 -0.00420 0.00000 -0.00220 -0.00220 2.03205 R15 2.03418 -0.00187 0.00000 -0.00296 -0.00296 2.03122 R16 2.03176 -0.00208 0.00000 -0.00318 -0.00318 2.02859 A1 1.50981 0.00696 0.00000 0.06256 0.06231 1.57212 A2 2.13387 -0.00103 0.00000 -0.00412 -0.00475 2.12913 A3 2.10669 -0.00072 0.00000 -0.00405 -0.00297 2.10373 A4 1.73633 0.00113 0.00000 0.00034 0.00039 1.73671 A5 1.69907 -0.01096 0.00000 -0.05871 -0.05862 1.64045 A6 2.01318 0.00233 0.00000 0.00613 0.00567 2.01886 A7 2.13431 0.01067 0.00000 0.00255 0.00187 2.13618 A8 2.07708 -0.00531 0.00000 -0.00450 -0.00524 2.07184 A9 2.06077 -0.00637 0.00000 -0.00769 -0.00837 2.05239 A10 1.56954 0.01248 0.00000 0.07373 0.07383 1.64336 A11 2.10426 -0.00177 0.00000 -0.00210 -0.00153 2.10273 A12 2.06942 -0.00097 0.00000 0.00075 0.00237 2.07180 A13 1.72671 0.00071 0.00000 -0.03832 -0.03866 1.68805 A14 1.82049 -0.01291 0.00000 -0.07489 -0.07539 1.74511 A15 2.01829 0.00239 0.00000 0.01808 0.01540 2.03369 A16 1.57019 0.01227 0.00000 0.07439 0.07455 1.64474 A17 1.82154 -0.01292 0.00000 -0.07573 -0.07626 1.74528 A18 1.72771 0.00078 0.00000 -0.03876 -0.03911 1.68859 A19 2.06872 -0.00093 0.00000 0.00094 0.00257 2.07130 A20 2.10419 -0.00174 0.00000 -0.00242 -0.00182 2.10236 A21 2.01785 0.00239 0.00000 0.01857 0.01584 2.03369 A22 2.13377 0.01084 0.00000 0.00274 0.00191 2.13568 A23 2.06239 -0.00655 0.00000 -0.00881 -0.00949 2.05290 A24 2.07652 -0.00528 0.00000 -0.00369 -0.00445 2.07207 A25 1.50680 0.00694 0.00000 0.06290 0.06265 1.56944 A26 1.70029 -0.01094 0.00000 -0.05858 -0.05847 1.64182 A27 1.73669 0.00114 0.00000 0.00043 0.00045 1.73714 A28 2.10771 -0.00084 0.00000 -0.00432 -0.00328 2.10443 A29 2.13326 -0.00091 0.00000 -0.00384 -0.00443 2.12883 A30 2.01318 0.00233 0.00000 0.00600 0.00554 2.01873 D1 1.61007 -0.01811 0.00000 -0.12651 -0.12650 1.48357 D2 -1.36935 -0.01015 0.00000 -0.05549 -0.05540 -1.42475 D3 -2.94499 -0.01242 0.00000 -0.08689 -0.08701 -3.03200 D4 0.35878 -0.00446 0.00000 -0.01587 -0.01591 0.34287 D5 -0.07376 -0.00946 0.00000 -0.09516 -0.09514 -0.16890 D6 -3.05318 -0.00150 0.00000 -0.02414 -0.02404 -3.07722 D7 0.00082 -0.00009 0.00000 -0.00002 -0.00006 0.00076 D8 -2.10344 0.00001 0.00000 -0.00265 -0.00161 -2.10506 D9 2.13149 0.00012 0.00000 0.00601 0.00660 2.13808 D10 -2.13093 -0.00019 0.00000 -0.00579 -0.00642 -2.13735 D11 2.04799 -0.00010 0.00000 -0.00842 -0.00797 2.04002 D12 -0.00027 0.00002 0.00000 0.00023 0.00024 -0.00003 D13 2.10439 -0.00008 0.00000 0.00271 0.00164 2.10603 D14 0.00013 0.00001 0.00000 0.00008 0.00008 0.00022 D15 -2.04813 0.00012 0.00000 0.00874 0.00830 -2.03983 D16 -1.64355 0.01547 0.00000 0.12034 0.12038 -1.52317 D17 2.88826 0.00735 0.00000 0.12102 0.12111 3.00937 D18 0.21175 0.00755 0.00000 0.07617 0.07624 0.28799 D19 1.33731 0.00765 0.00000 0.05023 0.05030 1.38760 D20 -0.41407 -0.00047 0.00000 0.05090 0.05103 -0.36304 D21 -3.09058 -0.00027 0.00000 0.00606 0.00616 -3.08442 D22 0.00046 0.00001 0.00000 -0.00038 -0.00035 0.00010 D23 2.08664 0.00079 0.00000 0.01154 0.00978 2.09641 D24 -2.11098 -0.00055 0.00000 -0.00796 -0.00725 -2.11823 D25 2.11176 0.00056 0.00000 0.00739 0.00672 2.11848 D26 -2.08525 0.00133 0.00000 0.01931 0.01685 -2.06840 D27 0.00032 0.00000 0.00000 -0.00020 -0.00018 0.00014 D28 -2.08611 -0.00078 0.00000 -0.01200 -0.01024 -2.09635 D29 0.00007 0.00000 0.00000 -0.00008 -0.00011 -0.00004 D30 2.08564 -0.00134 0.00000 -0.01958 -0.01714 2.06850 D31 1.64708 -0.01562 0.00000 -0.12170 -0.12172 1.52535 D32 -1.33762 -0.00768 0.00000 -0.04894 -0.04904 -1.38666 D33 -0.20969 -0.00757 0.00000 -0.07695 -0.07701 -0.28670 D34 3.08880 0.00037 0.00000 -0.00419 -0.00433 3.08447 D35 -2.88319 -0.00754 0.00000 -0.12252 -0.12259 -3.00578 D36 0.41530 0.00040 0.00000 -0.04976 -0.04990 0.36539 D37 -1.61279 0.01816 0.00000 0.12830 0.12829 -1.48450 D38 0.07069 0.00954 0.00000 0.09734 0.09732 0.16801 D39 2.94377 0.01249 0.00000 0.08842 0.08854 3.03231 D40 1.37069 0.01007 0.00000 0.05453 0.05441 1.42510 D41 3.05417 0.00144 0.00000 0.02357 0.02345 3.07761 D42 -0.35594 0.00440 0.00000 0.01465 0.01466 -0.34128 Item Value Threshold Converged? Maximum Force 0.018162 0.000450 NO RMS Force 0.007489 0.000300 NO Maximum Displacement 0.197975 0.001800 NO RMS Displacement 0.069732 0.001200 NO Predicted change in Energy=-2.001004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660027 0.264294 0.994944 2 6 0 -1.915226 0.662782 -0.058741 3 6 0 -0.971167 -0.174085 -0.670712 4 6 0 0.765782 0.431842 0.789972 5 6 0 -0.026487 1.321492 1.529625 6 6 0 -0.770919 0.922038 2.583343 7 1 0 -3.448670 0.871997 1.396156 8 1 0 -1.887442 1.709097 -0.305431 9 1 0 -0.202077 2.297203 1.113142 10 1 0 -0.661423 -0.068545 2.985970 11 1 0 -1.296975 1.621175 3.205304 12 1 0 -2.662419 -0.765294 1.303833 13 1 0 -0.483632 0.127342 -1.577272 14 1 0 -1.016319 -1.229728 -0.478627 15 1 0 0.996178 -0.527637 1.213825 16 1 0 1.439212 0.798270 0.039879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350471 0.000000 3 C 2.412226 1.402177 0.000000 4 C 3.436023 2.821605 2.348986 0.000000 5 C 2.887748 2.554240 2.823234 1.402232 0.000000 6 C 2.554284 2.890892 3.439543 2.412037 1.350579 7 H 1.073422 2.124135 3.391792 4.280515 3.454157 8 H 2.091726 1.075362 2.125879 3.141797 2.642124 9 H 3.191897 2.641878 3.143389 2.126208 1.075315 10 H 2.840666 3.372999 3.671294 2.666404 2.110992 11 H 2.929971 3.457563 4.283994 3.391653 2.124111 12 H 1.074928 2.110523 2.666212 3.667390 3.369539 13 H 3.372202 2.154552 1.072567 2.693994 3.359730 14 H 2.665575 2.136804 1.073927 2.747007 3.394344 15 H 3.747385 3.393051 2.747167 1.073934 2.136552 16 H 4.242763 3.358621 2.694502 1.072574 2.154386 6 7 8 9 10 6 C 0.000000 7 H 2.929551 0.000000 8 H 3.195481 2.456332 0.000000 9 H 2.091925 3.556919 2.280059 0.000000 10 H 1.074874 3.343781 3.936553 3.052089 0.000000 11 H 1.073481 2.909308 3.561129 2.456208 1.818567 12 H 2.839367 1.818636 3.051709 3.933005 2.705370 13 H 4.245561 4.264650 2.467835 3.467837 4.570904 14 H 3.750464 3.721344 3.070105 3.954233 3.671203 15 H 2.664539 4.663571 3.953022 3.070126 2.469596 16 H 3.371825 5.073098 3.466334 2.468304 3.720684 11 12 13 14 15 11 H 0.000000 12 H 3.342942 0.000000 13 H 5.076031 3.720844 0.000000 14 H 4.666665 2.470325 1.825490 0.000000 15 H 3.720474 3.667412 3.226307 2.721667 0.000000 16 H 4.264247 4.567897 2.600510 3.226648 1.825502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271059 1.200930 -0.202379 2 6 0 1.277483 0.024398 0.460570 3 6 0 1.180387 -1.209587 -0.198183 4 6 0 -1.168582 -1.218652 -0.197492 5 6 0 -1.276738 0.014533 0.461153 6 6 0 -1.283204 1.190654 -0.202745 7 1 0 1.444513 2.135568 0.296219 8 1 0 1.140724 0.031755 1.527175 9 1 0 -1.139322 0.023898 1.527610 10 1 0 -1.359417 1.213005 -1.274681 11 1 0 -1.464772 2.123835 0.295821 12 1 0 1.345930 1.224123 -1.274446 13 1 0 1.309558 -2.126692 0.342772 14 1 0 1.366466 -1.246043 -1.255237 15 1 0 -1.355180 -1.256504 -1.254413 16 1 0 -1.290933 -2.136599 0.343637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827466 3.4218647 2.2635313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0725029525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000795 0.000061 -0.000451 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. 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) = -231.580587969 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003729776 0.001748317 -0.005190373 2 6 -0.015659141 -0.016506866 -0.010739879 3 6 0.025352820 0.015257801 0.023641900 4 6 -0.029737266 -0.003929638 -0.022767260 5 6 0.017724931 -0.005125905 0.017431032 6 6 0.004311750 0.004811195 0.001426278 7 1 0.005542469 0.003179128 0.003856648 8 1 -0.006615330 -0.002313571 -0.005812848 9 1 0.006833379 0.002375660 0.005478108 10 1 0.000392419 0.000523106 -0.000469986 11 1 -0.005260659 -0.000625669 -0.005231007 12 1 0.000143458 0.000485937 -0.000596076 13 1 -0.000964823 -0.000230386 0.000044857 14 1 0.000893662 0.000164281 -0.000877425 15 1 0.000675120 0.000074735 -0.001098222 16 1 0.000096985 0.000111876 0.000904254 ------------------------------------------------------------------- Cartesian Forces: Max 0.029737266 RMS 0.009682815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016906122 RMS 0.004706853 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 --- -0.32078 0.00487 0.01297 0.01764 0.01821 Eigenvalues --- 0.02344 0.03037 0.04216 0.05203 0.05241 Eigenvalues --- 0.05565 0.05682 0.06350 0.07426 0.07468 Eigenvalues --- 0.07703 0.07835 0.07914 0.08119 0.08208 Eigenvalues --- 0.09416 0.09594 0.13132 0.15307 0.15516 Eigenvalues --- 0.15931 0.17726 0.29641 0.33864 0.34434 Eigenvalues --- 0.34436 0.34436 0.34438 0.34441 0.34441 Eigenvalues --- 0.34441 0.34441 0.34598 0.34922 0.35356 Eigenvalues --- 0.39793 0.488111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D3 1 0.64929 -0.45069 0.16750 0.16676 0.15710 D39 D20 D4 D42 D36 1 -0.15463 0.14747 0.14693 -0.14686 -0.14581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07029 0.16750 -0.01644 -0.32078 2 R2 -0.41630 -0.45069 -0.00012 0.00487 3 R3 0.00018 0.00540 0.00041 0.01297 4 R4 -0.00072 0.00271 0.00018 0.01764 5 R5 -0.10768 -0.12565 -0.02860 0.01821 6 R6 -0.00377 -0.03543 0.00649 0.02344 7 R7 0.64791 0.64929 0.00041 0.03037 8 R8 -0.00945 0.00229 0.00012 0.04216 9 R9 -0.00788 0.00147 0.00019 0.05203 10 R10 -0.09840 -0.12253 -0.00060 0.05241 11 R11 -0.00787 0.00150 -0.00848 0.05565 12 R12 -0.00945 0.00231 -0.00111 0.05682 13 R13 0.07002 0.16676 0.00339 0.06350 14 R14 -0.00378 -0.03534 -0.00165 0.07426 15 R15 -0.00073 0.00270 0.00015 0.07468 16 R16 0.00019 0.00538 0.00000 0.07703 17 A1 0.14450 0.11884 0.00178 0.07835 18 A2 -0.02059 -0.01743 -0.00003 0.07914 19 A3 0.00522 -0.00596 -0.00191 0.08119 20 A4 0.02989 0.04705 -0.00016 0.08208 21 A5 -0.04531 -0.02362 -0.00001 0.09416 22 A6 -0.02039 -0.01573 0.00252 0.09594 23 A7 0.00722 0.07381 0.00007 0.13132 24 A8 -0.00726 -0.02344 0.00821 0.15307 25 A9 -0.01109 -0.04703 0.00032 0.15516 26 A10 -0.05966 -0.09005 0.00377 0.15931 27 A11 0.01771 0.01526 0.00022 0.17726 28 A12 0.00778 0.01599 0.01167 0.29641 29 A13 -0.05371 0.00749 0.00063 0.33864 30 A14 -0.03445 -0.02534 -0.00030 0.34434 31 A15 0.03498 0.01331 0.00003 0.34436 32 A16 -0.05927 -0.08953 0.00000 0.34436 33 A17 -0.03594 -0.02604 -0.00089 0.34438 34 A18 -0.05466 0.00761 0.00060 0.34441 35 A19 0.00845 0.01679 0.00009 0.34441 36 A20 0.01880 0.01501 0.00001 0.34441 37 A21 0.03441 0.01303 0.00057 0.34441 38 A22 0.00747 0.07334 0.00000 0.34598 39 A23 -0.01250 -0.04747 0.00006 0.34922 40 A24 -0.00688 -0.02301 0.00191 0.35356 41 A25 0.14342 0.11911 0.00709 0.39793 42 A26 -0.04527 -0.02384 -0.02108 0.48811 43 A27 0.03058 0.04679 0.000001000.00000 44 A28 0.00485 -0.00617 0.000001000.00000 45 A29 -0.01998 -0.01708 0.000001000.00000 46 A30 -0.02037 -0.01564 0.000001000.00000 47 D1 -0.01920 0.02778 0.000001000.00000 48 D2 0.03853 0.01761 0.000001000.00000 49 D3 0.10572 0.15710 0.000001000.00000 50 D4 0.16345 0.14693 0.000001000.00000 51 D5 -0.05235 -0.01482 0.000001000.00000 52 D6 0.00539 -0.02499 0.000001000.00000 53 D7 -0.00017 -0.00013 0.000001000.00000 54 D8 -0.01494 -0.00273 0.000001000.00000 55 D9 0.01109 0.01097 0.000001000.00000 56 D10 -0.01122 -0.01115 0.000001000.00000 57 D11 -0.02599 -0.01374 0.000001000.00000 58 D12 0.00004 -0.00004 0.000001000.00000 59 D13 0.01495 0.00261 0.000001000.00000 60 D14 0.00018 0.00001 0.000001000.00000 61 D15 0.02622 0.01371 0.000001000.00000 62 D16 0.13288 0.09116 0.000001000.00000 63 D17 0.22923 0.13466 0.000001000.00000 64 D18 0.05987 0.01277 0.000001000.00000 65 D19 0.07621 0.10398 0.000001000.00000 66 D20 0.17256 0.14747 0.000001000.00000 67 D21 0.00320 0.02558 0.000001000.00000 68 D22 0.00023 -0.00044 0.000001000.00000 69 D23 -0.01242 -0.01008 0.000001000.00000 70 D24 0.00064 -0.00050 0.000001000.00000 71 D25 -0.00103 -0.00013 0.000001000.00000 72 D26 -0.01368 -0.00977 0.000001000.00000 73 D27 -0.00061 -0.00019 0.000001000.00000 74 D28 0.01328 0.00990 0.000001000.00000 75 D29 0.00063 0.00026 0.000001000.00000 76 D30 0.01369 0.00984 0.000001000.00000 77 D31 -0.13494 -0.09221 0.000001000.00000 78 D32 -0.07415 -0.10275 0.000001000.00000 79 D33 -0.06060 -0.01350 0.000001000.00000 80 D34 0.00019 -0.02405 0.000001000.00000 81 D35 -0.23193 -0.13526 0.000001000.00000 82 D36 -0.17114 -0.14581 0.000001000.00000 83 D37 0.02389 -0.02551 0.000001000.00000 84 D38 0.05650 0.01708 0.000001000.00000 85 D39 -0.10114 -0.15463 0.000001000.00000 86 D40 -0.03821 -0.01773 0.000001000.00000 87 D41 -0.00560 0.02485 0.000001000.00000 88 D42 -0.16324 -0.14686 0.000001000.00000 RFO step: Lambda0=8.400047199D-04 Lambda=-2.35745261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.06631418 RMS(Int)= 0.00242212 Iteration 2 RMS(Cart)= 0.00370961 RMS(Int)= 0.00055566 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00055563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55202 -0.00422 0.00000 0.01070 0.01069 2.56271 R2 4.82690 0.01009 0.00000 -0.16488 -0.16493 4.66197 R3 2.02847 -0.00083 0.00000 -0.00100 -0.00100 2.02747 R4 2.03132 -0.00064 0.00000 -0.00060 -0.00060 2.03072 R5 2.64973 -0.00318 0.00000 -0.00221 -0.00220 2.64753 R6 2.03214 -0.00109 0.00000 0.00107 0.00107 2.03321 R7 4.43894 -0.01691 0.00000 -0.16684 -0.16680 4.27214 R8 2.02686 -0.00054 0.00000 -0.00101 -0.00101 2.02585 R9 2.02943 -0.00036 0.00000 -0.00038 -0.00038 2.02905 R10 2.64983 -0.00317 0.00000 -0.00257 -0.00257 2.64726 R11 2.02944 -0.00036 0.00000 -0.00039 -0.00039 2.02905 R12 2.02687 -0.00053 0.00000 -0.00100 -0.00100 2.02587 R13 2.55222 -0.00438 0.00000 0.00997 0.00997 2.56220 R14 2.03205 -0.00108 0.00000 0.00107 0.00107 2.03312 R15 2.03122 -0.00062 0.00000 -0.00055 -0.00055 2.03067 R16 2.02859 -0.00086 0.00000 -0.00110 -0.00110 2.02749 A1 1.57212 0.00312 0.00000 0.06549 0.06422 1.63634 A2 2.12913 -0.00048 0.00000 -0.00447 -0.00554 2.12359 A3 2.10373 -0.00002 0.00000 0.00037 0.00156 2.10529 A4 1.73671 0.00105 0.00000 0.01226 0.01270 1.74941 A5 1.64045 -0.00717 0.00000 -0.06358 -0.06324 1.57720 A6 2.01886 0.00123 0.00000 -0.00064 -0.00083 2.01802 A7 2.13618 0.00540 0.00000 0.00722 0.00663 2.14281 A8 2.07184 -0.00273 0.00000 -0.00650 -0.00683 2.06501 A9 2.05239 -0.00350 0.00000 -0.01107 -0.01135 2.04104 A10 1.64336 0.00838 0.00000 0.06460 0.06383 1.70719 A11 2.10273 -0.00139 0.00000 -0.00420 -0.00443 2.09830 A12 2.07180 -0.00012 0.00000 0.00194 0.00316 2.07495 A13 1.68805 0.00195 0.00000 -0.00872 -0.00846 1.67959 A14 1.74511 -0.00765 0.00000 -0.05951 -0.05954 1.68557 A15 2.03369 0.00029 0.00000 0.00293 0.00208 2.03576 A16 1.64474 0.00821 0.00000 0.06430 0.06352 1.70826 A17 1.74528 -0.00763 0.00000 -0.06028 -0.06031 1.68497 A18 1.68859 0.00200 0.00000 -0.00931 -0.00906 1.67953 A19 2.07130 -0.00008 0.00000 0.00258 0.00378 2.07508 A20 2.10236 -0.00136 0.00000 -0.00408 -0.00426 2.09810 A21 2.03369 0.00027 0.00000 0.00285 0.00196 2.03565 A22 2.13568 0.00550 0.00000 0.00745 0.00679 2.14247 A23 2.05290 -0.00353 0.00000 -0.01137 -0.01166 2.04124 A24 2.07207 -0.00280 0.00000 -0.00669 -0.00702 2.06505 A25 1.56944 0.00331 0.00000 0.06708 0.06583 1.63527 A26 1.64182 -0.00721 0.00000 -0.06359 -0.06326 1.57856 A27 1.73714 0.00095 0.00000 0.01178 0.01220 1.74933 A28 2.10443 -0.00013 0.00000 -0.00037 0.00083 2.10527 A29 2.12883 -0.00042 0.00000 -0.00424 -0.00534 2.12349 A30 2.01873 0.00126 0.00000 -0.00041 -0.00063 2.01810 D1 1.48357 -0.01221 0.00000 -0.11862 -0.11887 1.36469 D2 -1.42475 -0.00750 0.00000 -0.06492 -0.06490 -1.48965 D3 -3.03200 -0.00904 0.00000 -0.06291 -0.06333 -3.09533 D4 0.34287 -0.00433 0.00000 -0.00921 -0.00936 0.33351 D5 -0.16890 -0.00572 0.00000 -0.08352 -0.08353 -0.25243 D6 -3.07722 -0.00101 0.00000 -0.02982 -0.02956 -3.10678 D7 0.00076 -0.00007 0.00000 -0.00048 -0.00050 0.00026 D8 -2.10506 0.00009 0.00000 -0.00301 -0.00178 -2.10684 D9 2.13808 0.00025 0.00000 0.00973 0.01083 2.14891 D10 -2.13735 -0.00031 0.00000 -0.01030 -0.01142 -2.14877 D11 2.04002 -0.00016 0.00000 -0.01284 -0.01270 2.02731 D12 -0.00003 0.00001 0.00000 -0.00010 -0.00010 -0.00012 D13 2.10603 -0.00015 0.00000 0.00254 0.00129 2.10733 D14 0.00022 0.00001 0.00000 0.00000 0.00001 0.00023 D15 -2.03983 0.00018 0.00000 0.01274 0.01262 -2.02721 D16 -1.52317 0.00964 0.00000 0.12020 0.12045 -1.40273 D17 3.00937 0.00248 0.00000 0.09171 0.09200 3.10137 D18 0.28799 0.00563 0.00000 0.08920 0.08934 0.37733 D19 1.38760 0.00507 0.00000 0.06761 0.06770 1.45530 D20 -0.36304 -0.00210 0.00000 0.03912 0.03925 -0.32379 D21 -3.08442 0.00105 0.00000 0.03661 0.03659 -3.04783 D22 0.00010 0.00001 0.00000 -0.00037 -0.00036 -0.00025 D23 2.09641 0.00051 0.00000 0.00683 0.00565 2.10206 D24 -2.11823 -0.00043 0.00000 -0.00655 -0.00685 -2.12508 D25 2.11848 0.00043 0.00000 0.00575 0.00609 2.12456 D26 -2.06840 0.00094 0.00000 0.01296 0.01209 -2.05631 D27 0.00014 -0.00001 0.00000 -0.00043 -0.00041 -0.00027 D28 -2.09635 -0.00051 0.00000 -0.00717 -0.00599 -2.10234 D29 -0.00004 0.00000 0.00000 0.00003 0.00001 -0.00002 D30 2.06850 -0.00095 0.00000 -0.01336 -0.01248 2.05602 D31 1.52535 -0.00971 0.00000 -0.12115 -0.12137 1.40398 D32 -1.38666 -0.00511 0.00000 -0.06695 -0.06703 -1.45369 D33 -0.28670 -0.00563 0.00000 -0.08921 -0.08935 -0.37605 D34 3.08447 -0.00102 0.00000 -0.03502 -0.03500 3.04947 D35 -3.00578 -0.00259 0.00000 -0.09351 -0.09379 -3.09956 D36 0.36539 0.00201 0.00000 -0.03931 -0.03944 0.32595 D37 -1.48450 0.01216 0.00000 0.11937 0.11965 -1.36485 D38 0.16801 0.00574 0.00000 0.08519 0.08520 0.25321 D39 3.03231 0.00898 0.00000 0.06326 0.06367 3.09597 D40 1.42510 0.00743 0.00000 0.06404 0.06405 1.48915 D41 3.07761 0.00101 0.00000 0.02986 0.02961 3.10722 D42 -0.34128 0.00425 0.00000 0.00793 0.00807 -0.33321 Item Value Threshold Converged? Maximum Force 0.016906 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.206404 0.001800 NO RMS Displacement 0.066229 0.001200 NO Predicted change in Energy=-1.277693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.632866 0.277913 1.026639 2 6 0 -1.944828 0.639254 -0.084719 3 6 0 -0.937861 -0.157103 -0.645670 4 6 0 0.733902 0.425726 0.760165 5 6 0 0.010064 1.320738 1.558572 6 6 0 -0.808057 0.913715 2.560250 7 1 0 -3.429193 0.881523 1.417297 8 1 0 -1.982965 1.668311 -0.396501 9 1 0 -0.092853 2.327237 1.192662 10 1 0 -0.758686 -0.093176 2.932352 11 1 0 -1.322432 1.615667 3.187781 12 1 0 -2.594916 -0.732883 1.389463 13 1 0 -0.445161 0.151080 -1.546517 14 1 0 -0.923865 -1.207709 -0.424488 15 1 0 0.929275 -0.561709 1.133919 16 1 0 1.398830 0.793658 0.004007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356127 0.000000 3 C 2.420516 1.401011 0.000000 4 C 3.380531 2.816917 2.260720 0.000000 5 C 2.890591 2.643185 2.818024 1.400872 0.000000 6 C 2.467009 2.891961 3.382517 2.419934 1.355858 7 H 1.072892 2.125579 3.397251 4.239214 3.470066 8 H 2.093061 1.075928 2.118128 3.203633 2.813411 9 H 3.267868 2.812614 3.203974 2.118095 1.075882 10 H 2.698519 3.323569 3.583076 2.686164 2.115987 11 H 2.859608 3.471313 4.240985 3.396732 2.125288 12 H 1.074611 2.116268 2.686842 3.580422 3.321427 13 H 3.379833 2.150388 1.072034 2.605072 3.349165 14 H 2.689522 2.137541 1.073727 2.611456 3.346311 15 H 3.661328 3.344826 2.610908 1.073727 2.137495 16 H 4.191222 3.348397 2.605025 1.072044 2.150153 6 7 8 9 10 6 C 0.000000 7 H 2.859673 0.000000 8 H 3.269892 2.449586 0.000000 9 H 2.092811 3.643037 2.555806 0.000000 10 H 1.074582 3.221342 3.960172 3.054220 0.000000 11 H 1.072899 2.848161 3.645017 2.449223 1.817470 12 H 2.697200 1.817443 3.054486 3.957700 2.482232 13 H 4.192713 4.268745 2.447319 3.516089 4.496469 14 H 3.663675 3.746163 3.064959 3.975123 3.540882 15 H 2.688795 4.599942 3.974458 3.064997 2.510597 16 H 3.379223 5.031394 3.515958 2.447425 3.743869 11 12 13 14 15 11 H 0.000000 12 H 3.220070 0.000000 13 H 5.032712 3.744705 0.000000 14 H 4.602043 2.511631 1.826038 0.000000 15 H 3.745597 3.537588 3.095461 2.506008 0.000000 16 H 4.268183 4.494422 2.493458 3.095802 1.825980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229449 1.206547 -0.195572 2 6 0 1.321701 0.017313 0.449636 3 6 0 1.134325 -1.212099 -0.195552 4 6 0 -1.126388 -1.217916 -0.195414 5 6 0 -1.321474 0.010047 0.449947 6 6 0 -1.237550 1.199463 -0.195494 7 1 0 1.417413 2.135905 0.306482 8 1 0 1.278558 0.015258 1.524697 9 1 0 -1.277239 0.008471 1.524919 10 1 0 -1.246042 1.241370 -1.269226 11 1 0 -1.430736 2.127685 0.306697 12 1 0 1.236178 1.248742 -1.269334 13 1 0 1.253118 -2.129492 0.346236 14 1 0 1.257351 -1.262787 -1.261003 15 1 0 -1.248649 -1.269212 -1.260924 16 1 0 -1.240332 -2.136066 0.346154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4681501 3.5062556 2.2895231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7802154431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001688 0.000036 0.000673 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724344. 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) = -231.593289029 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446704 0.001001146 -0.008914587 2 6 -0.011399309 -0.011059906 -0.002151466 3 6 0.024952561 0.013356552 0.023958084 4 6 -0.029217323 -0.005665669 -0.021916056 5 6 0.007334088 -0.004533638 0.013376410 6 6 0.007757959 0.004289968 -0.000856932 7 1 0.004111010 0.002983750 0.002699678 8 1 -0.005512042 -0.001868750 -0.003883576 9 1 0.004837563 0.001758705 0.004774332 10 1 0.000793427 0.000523122 -0.000283923 11 1 -0.004010856 0.000131910 -0.004101604 12 1 -0.000041834 0.000243374 -0.001012304 13 1 -0.002715953 -0.001567466 -0.001965690 14 1 -0.000342300 -0.000393825 -0.002223190 15 1 0.002257402 0.000519875 -0.000022424 16 1 0.002642310 0.000280850 0.002523250 ------------------------------------------------------------------- Cartesian Forces: Max 0.029217323 RMS 0.008680892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017202926 RMS 0.003570688 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.31831 0.00479 0.01293 0.01459 0.01647 Eigenvalues --- 0.02388 0.03191 0.04527 0.05097 0.05365 Eigenvalues --- 0.05687 0.05760 0.06263 0.07074 0.07509 Eigenvalues --- 0.07873 0.07907 0.07918 0.08132 0.08515 Eigenvalues --- 0.08990 0.09829 0.13906 0.15266 0.15327 Eigenvalues --- 0.15926 0.18224 0.29356 0.33816 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34442 0.34598 0.34916 0.35352 Eigenvalues --- 0.39745 0.486341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D3 1 0.68669 -0.42298 0.16576 0.16514 0.16458 D39 D4 D42 D20 D36 1 -0.16226 0.14653 -0.14626 0.13907 -0.13740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07360 0.16576 -0.02134 -0.31831 2 R2 -0.43607 -0.42298 -0.00008 0.00479 3 R3 0.00066 0.00551 0.00077 0.01293 4 R4 -0.00023 0.00276 -0.01967 0.01459 5 R5 -0.10432 -0.12588 0.00051 0.01647 6 R6 -0.00312 -0.03591 0.00448 0.02388 7 R7 0.63467 0.68669 0.00019 0.03191 8 R8 -0.00882 0.00243 0.00007 0.04527 9 R9 -0.00724 0.00151 -0.00088 0.05097 10 R10 -0.09545 -0.12267 -0.00017 0.05365 11 R11 -0.00724 0.00155 -0.00383 0.05687 12 R12 -0.00881 0.00245 0.00036 0.05760 13 R13 0.07326 0.16514 -0.00215 0.06263 14 R14 -0.00313 -0.03581 0.00003 0.07074 15 R15 -0.00023 0.00274 -0.00102 0.07509 16 R16 0.00066 0.00551 0.00003 0.07873 17 A1 0.14335 0.10006 -0.00001 0.07907 18 A2 -0.02627 -0.01989 -0.00001 0.07918 19 A3 0.00801 -0.00509 -0.00038 0.08132 20 A4 0.03418 0.04983 0.00050 0.08515 21 A5 -0.04697 -0.01249 0.00003 0.08990 22 A6 -0.02074 -0.01550 -0.00021 0.09829 23 A7 0.00712 0.07271 -0.00011 0.13906 24 A8 -0.00790 -0.02156 0.00454 0.15266 25 A9 -0.01278 -0.04478 0.00032 0.15327 26 A10 -0.05792 -0.10368 0.00472 0.15926 27 A11 0.01970 0.01751 0.00016 0.18224 28 A12 0.00825 0.01431 0.00411 0.29356 29 A13 -0.05239 0.00964 0.00043 0.33816 30 A14 -0.03552 -0.01332 -0.00008 0.34434 31 A15 0.03165 0.01267 0.00001 0.34436 32 A16 -0.05756 -0.10310 0.00000 0.34436 33 A17 -0.03702 -0.01382 -0.00023 0.34439 34 A18 -0.05339 0.00987 -0.00025 0.34441 35 A19 0.00886 0.01490 0.00004 0.34441 36 A20 0.02074 0.01717 -0.00003 0.34441 37 A21 0.03093 0.01235 0.00011 0.34442 38 A22 0.00704 0.07209 0.00002 0.34598 39 A23 -0.01409 -0.04511 0.00029 0.34916 40 A24 -0.00754 -0.02110 0.00089 0.35352 41 A25 0.14256 0.10015 0.00037 0.39745 42 A26 -0.04687 -0.01269 -0.01325 0.48634 43 A27 0.03467 0.04959 0.000001000.00000 44 A28 0.00742 -0.00526 0.000001000.00000 45 A29 -0.02565 -0.01963 0.000001000.00000 46 A30 -0.02073 -0.01550 0.000001000.00000 47 D1 -0.02548 0.04401 0.000001000.00000 48 D2 0.03217 0.02596 0.000001000.00000 49 D3 0.10322 0.16458 0.000001000.00000 50 D4 0.16087 0.14653 0.000001000.00000 51 D5 -0.05685 -0.00056 0.000001000.00000 52 D6 0.00080 -0.01861 0.000001000.00000 53 D7 -0.00032 -0.00008 0.000001000.00000 54 D8 -0.01078 0.00146 0.000001000.00000 55 D9 0.01661 0.01506 0.000001000.00000 56 D10 -0.01688 -0.01514 0.000001000.00000 57 D11 -0.02734 -0.01359 0.000001000.00000 58 D12 0.00005 0.00001 0.000001000.00000 59 D13 0.01061 -0.00154 0.000001000.00000 60 D14 0.00015 0.00000 0.000001000.00000 61 D15 0.02754 0.01360 0.000001000.00000 62 D16 0.13538 0.06933 0.000001000.00000 63 D17 0.22854 0.11802 0.000001000.00000 64 D18 0.06156 -0.00407 0.000001000.00000 65 D19 0.07917 0.09038 0.000001000.00000 66 D20 0.17233 0.13907 0.000001000.00000 67 D21 0.00535 0.01698 0.000001000.00000 68 D22 0.00023 -0.00033 0.000001000.00000 69 D23 -0.01141 -0.01021 0.000001000.00000 70 D24 0.00343 0.00174 0.000001000.00000 71 D25 -0.00380 -0.00218 0.000001000.00000 72 D26 -0.01544 -0.01206 0.000001000.00000 73 D27 -0.00060 -0.00011 0.000001000.00000 74 D28 0.01220 0.01015 0.000001000.00000 75 D29 0.00056 0.00027 0.000001000.00000 76 D30 0.01540 0.01221 0.000001000.00000 77 D31 -0.13742 -0.07011 0.000001000.00000 78 D32 -0.07721 -0.08928 0.000001000.00000 79 D33 -0.06219 0.00341 0.000001000.00000 80 D34 -0.00197 -0.01575 0.000001000.00000 81 D35 -0.23126 -0.11824 0.000001000.00000 82 D36 -0.17104 -0.13740 0.000001000.00000 83 D37 0.02996 -0.04192 0.000001000.00000 84 D38 0.06093 0.00246 0.000001000.00000 85 D39 -0.09889 -0.16226 0.000001000.00000 86 D40 -0.03200 -0.02591 0.000001000.00000 87 D41 -0.00103 0.01846 0.000001000.00000 88 D42 -0.16085 -0.14626 0.000001000.00000 RFO step: Lambda0=1.424332346D-03 Lambda=-1.47122338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.06204481 RMS(Int)= 0.00283006 Iteration 2 RMS(Cart)= 0.00416304 RMS(Int)= 0.00057222 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00057219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56271 -0.00794 0.00000 -0.00386 -0.00387 2.55884 R2 4.66197 0.00684 0.00000 -0.21344 -0.21339 4.44858 R3 2.02747 -0.00039 0.00000 -0.00006 -0.00006 2.02741 R4 2.03072 -0.00057 0.00000 -0.00128 -0.00128 2.02945 R5 2.64753 -0.00093 0.00000 -0.00863 -0.00864 2.63889 R6 2.03321 -0.00047 0.00000 -0.00104 -0.00104 2.03217 R7 4.27214 -0.01720 0.00000 -0.12696 -0.12701 4.14513 R8 2.02585 -0.00005 0.00000 0.00044 0.00044 2.02629 R9 2.02905 -0.00008 0.00000 0.00032 0.00032 2.02937 R10 2.64726 -0.00081 0.00000 -0.00798 -0.00799 2.63928 R11 2.02905 -0.00008 0.00000 0.00032 0.00032 2.02937 R12 2.02587 -0.00004 0.00000 0.00044 0.00044 2.02631 R13 2.56220 -0.00765 0.00000 -0.00273 -0.00272 2.55948 R14 2.03312 -0.00044 0.00000 -0.00093 -0.00093 2.03220 R15 2.03067 -0.00055 0.00000 -0.00119 -0.00119 2.02948 R16 2.02749 -0.00039 0.00000 -0.00008 -0.00008 2.02741 A1 1.63634 0.00139 0.00000 0.06907 0.06820 1.70453 A2 2.12359 -0.00020 0.00000 -0.00596 -0.00792 2.11566 A3 2.10529 -0.00016 0.00000 -0.00466 -0.00372 2.10157 A4 1.74941 0.00068 0.00000 0.02422 0.02427 1.77368 A5 1.57720 -0.00439 0.00000 -0.05631 -0.05582 1.52138 A6 2.01802 0.00097 0.00000 -0.00125 -0.00116 2.01687 A7 2.14281 0.00047 0.00000 -0.00399 -0.00430 2.13851 A8 2.06501 -0.00070 0.00000 -0.00216 -0.00223 2.06278 A9 2.04104 -0.00036 0.00000 -0.00094 -0.00099 2.04006 A10 1.70719 0.00589 0.00000 0.05194 0.05119 1.75838 A11 2.09830 -0.00142 0.00000 -0.00850 -0.00965 2.08865 A12 2.07495 -0.00010 0.00000 -0.00008 0.00040 2.07535 A13 1.67959 0.00261 0.00000 0.02082 0.02113 1.70072 A14 1.68557 -0.00393 0.00000 -0.03802 -0.03780 1.64777 A15 2.03576 -0.00042 0.00000 -0.00627 -0.00626 2.02950 A16 1.70826 0.00570 0.00000 0.05134 0.05059 1.75885 A17 1.68497 -0.00387 0.00000 -0.03841 -0.03818 1.64679 A18 1.67953 0.00270 0.00000 0.02063 0.02091 1.70044 A19 2.07508 -0.00008 0.00000 0.00020 0.00066 2.07574 A20 2.09810 -0.00140 0.00000 -0.00819 -0.00928 2.08882 A21 2.03565 -0.00044 0.00000 -0.00639 -0.00638 2.02927 A22 2.14247 0.00051 0.00000 -0.00391 -0.00431 2.13816 A23 2.04124 -0.00038 0.00000 -0.00135 -0.00138 2.03987 A24 2.06505 -0.00072 0.00000 -0.00220 -0.00224 2.06282 A25 1.63527 0.00140 0.00000 0.06996 0.06911 1.70438 A26 1.57856 -0.00440 0.00000 -0.05683 -0.05635 1.52220 A27 1.74933 0.00066 0.00000 0.02347 0.02350 1.77283 A28 2.10527 -0.00018 0.00000 -0.00479 -0.00384 2.10143 A29 2.12349 -0.00016 0.00000 -0.00564 -0.00759 2.11591 A30 2.01810 0.00096 0.00000 -0.00134 -0.00127 2.01683 D1 1.36469 -0.00805 0.00000 -0.10767 -0.10779 1.25690 D2 -1.48965 -0.00555 0.00000 -0.07855 -0.07854 -1.56819 D3 -3.09533 -0.00636 0.00000 -0.03486 -0.03519 -3.13052 D4 0.33351 -0.00386 0.00000 -0.00574 -0.00594 0.32757 D5 -0.25243 -0.00375 0.00000 -0.08273 -0.08264 -0.33507 D6 -3.10678 -0.00125 0.00000 -0.05361 -0.05339 3.12302 D7 0.00026 -0.00003 0.00000 -0.00043 -0.00045 -0.00019 D8 -2.10684 0.00044 0.00000 0.00559 0.00682 -2.10002 D9 2.14891 0.00029 0.00000 0.01632 0.01797 2.16688 D10 -2.14877 -0.00032 0.00000 -0.01686 -0.01854 -2.16731 D11 2.02731 0.00015 0.00000 -0.01084 -0.01126 2.01605 D12 -0.00012 0.00001 0.00000 -0.00011 -0.00012 -0.00024 D13 2.10733 -0.00048 0.00000 -0.00641 -0.00765 2.09968 D14 0.00023 -0.00001 0.00000 -0.00039 -0.00037 -0.00015 D15 -2.02721 -0.00015 0.00000 0.01034 0.01077 -2.01644 D16 -1.40273 0.00570 0.00000 0.11777 0.11787 -1.28486 D17 3.10137 -0.00070 0.00000 0.06286 0.06323 -3.11859 D18 0.37733 0.00458 0.00000 0.10405 0.10408 0.48142 D19 1.45530 0.00318 0.00000 0.08884 0.08879 1.54409 D20 -0.32379 -0.00322 0.00000 0.03394 0.03415 -0.28964 D21 -3.04783 0.00206 0.00000 0.07513 0.07501 -2.97282 D22 -0.00025 0.00000 0.00000 -0.00019 -0.00017 -0.00042 D23 2.10206 0.00026 0.00000 0.00227 0.00158 2.10364 D24 -2.12508 -0.00040 0.00000 -0.00747 -0.00844 -2.13352 D25 2.12456 0.00039 0.00000 0.00688 0.00788 2.13244 D26 -2.05631 0.00065 0.00000 0.00935 0.00963 -2.04668 D27 -0.00027 -0.00001 0.00000 -0.00040 -0.00038 -0.00065 D28 -2.10234 -0.00027 0.00000 -0.00262 -0.00192 -2.10426 D29 -0.00002 -0.00002 0.00000 -0.00016 -0.00016 -0.00019 D30 2.05602 -0.00067 0.00000 -0.00990 -0.01018 2.04584 D31 1.40398 -0.00577 0.00000 -0.11900 -0.11907 1.28491 D32 -1.45369 -0.00325 0.00000 -0.08860 -0.08854 -1.54222 D33 -0.37605 -0.00461 0.00000 -0.10455 -0.10457 -0.48061 D34 3.04947 -0.00208 0.00000 -0.07415 -0.07403 2.97544 D35 -3.09956 0.00062 0.00000 -0.06461 -0.06496 3.11866 D36 0.32595 0.00315 0.00000 -0.03422 -0.03442 0.29153 D37 -1.36485 0.00801 0.00000 0.10862 0.10876 -1.25610 D38 0.25321 0.00371 0.00000 0.08360 0.08351 0.33673 D39 3.09597 0.00634 0.00000 0.03609 0.03641 3.13238 D40 1.48915 0.00551 0.00000 0.07795 0.07796 1.56712 D41 3.10722 0.00120 0.00000 0.05293 0.05272 -3.12324 D42 -0.33321 0.00384 0.00000 0.00542 0.00562 -0.32759 Item Value Threshold Converged? Maximum Force 0.017203 0.000450 NO RMS Force 0.003571 0.000300 NO Maximum Displacement 0.212224 0.001800 NO RMS Displacement 0.062229 0.001200 NO Predicted change in Energy=-7.760194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590482 0.298390 1.058318 2 6 0 -1.969469 0.615230 -0.102497 3 6 0 -0.917200 -0.141649 -0.622026 4 6 0 0.705390 0.423516 0.741525 5 6 0 0.038998 1.315255 1.584934 6 6 0 -0.849288 0.905473 2.521674 7 1 0 -3.403770 0.889233 1.433142 8 1 0 -2.085041 1.613880 -0.484307 9 1 0 0.019451 2.347302 1.283327 10 1 0 -0.849928 -0.113398 2.861201 11 1 0 -1.343496 1.607886 3.164634 12 1 0 -2.513197 -0.693328 1.463115 13 1 0 -0.444169 0.163195 -1.534750 14 1 0 -0.863654 -1.187699 -0.385024 15 1 0 0.880213 -0.580299 1.080716 16 1 0 1.384034 0.799256 0.001229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354082 0.000000 3 C 2.411859 1.396440 0.000000 4 C 3.313426 2.811405 2.193509 0.000000 5 C 2.868014 2.715032 2.812038 1.396645 0.000000 6 C 2.354085 2.867982 3.314201 2.412102 1.354420 7 H 1.072859 2.119077 3.386660 4.192902 3.472346 8 H 2.089420 1.075378 2.112984 3.272024 2.980349 9 H 3.325721 2.979326 3.271477 2.113058 1.075392 10 H 2.539585 3.250813 3.483992 2.683341 2.111894 11 H 2.776026 3.471507 4.193018 3.387053 2.119522 12 H 1.073936 2.111659 2.683164 3.482432 3.250068 13 H 3.368819 2.140613 1.072266 2.563334 3.360524 14 H 2.696968 2.133823 1.073899 2.515358 3.310634 15 H 3.580269 3.309074 2.514446 1.073899 2.134246 16 H 4.143076 3.360149 2.563089 1.072276 2.140911 6 7 8 9 10 6 C 0.000000 7 H 2.776787 0.000000 8 H 3.326387 2.437369 0.000000 9 H 2.089755 3.723822 2.844526 0.000000 10 H 1.073955 3.093014 3.962502 3.049680 0.000000 11 H 1.072858 2.785544 3.723533 2.437966 1.816178 12 H 2.538761 1.816183 3.049423 3.961320 2.248873 13 H 4.143631 4.253793 2.429070 3.595390 4.423295 14 H 3.581965 3.751209 3.057857 4.007431 3.419400 15 H 2.697231 4.542713 4.007050 3.058236 2.526165 16 H 3.369221 4.998153 3.596365 2.429467 3.742053 11 12 13 14 15 11 H 0.000000 12 H 3.091756 0.000000 13 H 4.998013 3.741885 0.000000 14 H 4.543745 2.526067 1.822842 0.000000 15 H 3.751767 3.416758 3.024473 2.357626 0.000000 16 H 4.254461 4.421914 2.471058 3.024778 1.822718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175609 1.201867 -0.187610 2 6 0 1.357299 0.013155 0.434876 3 6 0 1.098197 -1.208748 -0.189513 4 6 0 -1.095311 -1.210954 -0.189828 5 6 0 -1.357731 0.010231 0.435041 6 6 0 -1.178475 1.199713 -0.187415 7 1 0 1.390981 2.128215 0.308898 8 1 0 1.422682 0.006582 1.508245 9 1 0 -1.421841 0.003164 1.508498 10 1 0 -1.126444 1.250016 -1.258929 11 1 0 -1.394563 2.125708 0.309439 12 1 0 1.122429 1.251912 -1.259060 13 1 0 1.237957 -2.122588 0.353735 14 1 0 1.180997 -1.273476 -1.258256 15 1 0 -1.176628 -1.275650 -1.258688 16 1 0 -1.233099 -2.125467 0.352810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107310 3.5990368 2.3274201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1925783086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000389 0.000052 0.000950 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. 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) = -231.600426263 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006595817 -0.002015811 -0.004722040 2 6 -0.006057521 -0.004293372 -0.002668869 3 6 0.023928550 0.009858500 0.018670587 4 6 -0.023205643 -0.006506116 -0.020862519 5 6 0.004407757 -0.000829842 0.006360866 6 6 0.005950332 0.002397243 0.005389282 7 1 0.003066810 0.002512675 0.002522851 8 1 -0.003863625 -0.000884753 -0.002335390 9 1 0.002889593 0.001454855 0.003356383 10 1 0.001572365 0.000838950 0.000805536 11 1 -0.003504725 0.000214224 -0.003038279 12 1 -0.001238411 -0.000159233 -0.001549444 13 1 -0.002563407 -0.002441398 -0.002477518 14 1 -0.000801430 -0.000509746 -0.002464251 15 1 0.002576880 0.000688740 0.000425410 16 1 0.003438293 -0.000324917 0.002587393 ------------------------------------------------------------------- Cartesian Forces: Max 0.023928550 RMS 0.007134438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015299978 RMS 0.002577254 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31128 0.00472 0.01267 0.01542 0.01556 Eigenvalues --- 0.02396 0.03344 0.04746 0.04931 0.05602 Eigenvalues --- 0.05711 0.05871 0.06116 0.06700 0.07497 Eigenvalues --- 0.07803 0.08027 0.08075 0.08105 0.08734 Eigenvalues --- 0.09016 0.09999 0.14734 0.15206 0.15207 Eigenvalues --- 0.16058 0.18647 0.29056 0.33773 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34443 0.34598 0.34909 0.35352 Eigenvalues --- 0.39684 0.486111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D3 1 0.71584 -0.39050 0.16830 0.16733 0.16694 D39 D4 D42 D20 D36 1 -0.16499 0.14555 -0.14529 0.13167 -0.12998 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07594 0.16830 -0.02016 -0.31128 2 R2 -0.45343 -0.39050 -0.00003 0.00472 3 R3 0.00142 0.00558 0.00013 0.01267 4 R4 0.00038 0.00277 0.00239 0.01542 5 R5 -0.10086 -0.12377 -0.00990 0.01556 6 R6 -0.00256 -0.03597 0.00224 0.02396 7 R7 0.63361 0.71584 0.00008 0.03344 8 R8 -0.00786 0.00254 0.00004 0.04746 9 R9 -0.00638 0.00145 -0.00081 0.04931 10 R10 -0.09237 -0.12072 0.00000 0.05602 11 R11 -0.00638 0.00149 -0.00018 0.05711 12 R12 -0.00786 0.00256 0.00005 0.05871 13 R13 0.07572 0.16733 -0.00034 0.06116 14 R14 -0.00256 -0.03591 0.00000 0.06700 15 R15 0.00038 0.00273 0.00019 0.07497 16 R16 0.00142 0.00558 -0.00003 0.07803 17 A1 0.14013 0.08364 -0.00021 0.08027 18 A2 -0.03389 -0.02303 0.00003 0.08075 19 A3 0.00854 -0.00523 -0.00019 0.08105 20 A4 0.03801 0.04972 -0.00001 0.08734 21 A5 -0.04339 -0.00278 0.00115 0.09016 22 A6 -0.02146 -0.01634 0.00049 0.09999 23 A7 0.00599 0.07264 -0.00007 0.14734 24 A8 -0.00705 -0.02007 0.00004 0.15206 25 A9 -0.01236 -0.04439 0.00178 0.15207 26 A10 -0.06215 -0.11445 0.00298 0.16058 27 A11 0.02322 0.02273 0.00006 0.18647 28 A12 0.00982 0.01459 0.00550 0.29056 29 A13 -0.04716 0.00702 -0.00012 0.33773 30 A14 -0.03155 -0.00554 -0.00012 0.34434 31 A15 0.03028 0.01431 0.00002 0.34436 32 A16 -0.06184 -0.11372 0.00000 0.34436 33 A17 -0.03300 -0.00592 -0.00045 0.34440 34 A18 -0.04816 0.00731 -0.00034 0.34441 35 A19 0.01032 0.01502 0.00000 0.34441 36 A20 0.02426 0.02226 -0.00010 0.34441 37 A21 0.02954 0.01398 -0.00054 0.34443 38 A22 0.00562 0.07195 -0.00001 0.34598 39 A23 -0.01353 -0.04458 0.00100 0.34909 40 A24 -0.00666 -0.01958 0.00131 0.35352 41 A25 0.13953 0.08369 0.00454 0.39684 42 A26 -0.04332 -0.00290 -0.00063 0.48611 43 A27 0.03826 0.04953 0.000001000.00000 44 A28 0.00791 -0.00537 0.000001000.00000 45 A29 -0.03316 -0.02281 0.000001000.00000 46 A30 -0.02146 -0.01630 0.000001000.00000 47 D1 -0.02313 0.05700 0.000001000.00000 48 D2 0.02855 0.03561 0.000001000.00000 49 D3 0.10746 0.16694 0.000001000.00000 50 D4 0.15914 0.14555 0.000001000.00000 51 D5 -0.05634 0.01167 0.000001000.00000 52 D6 -0.00465 -0.00972 0.000001000.00000 53 D7 -0.00043 -0.00003 0.000001000.00000 54 D8 -0.00600 0.00390 0.000001000.00000 55 D9 0.02307 0.01898 0.000001000.00000 56 D10 -0.02347 -0.01897 0.000001000.00000 57 D11 -0.02904 -0.01504 0.000001000.00000 58 D12 0.00003 0.00003 0.000001000.00000 59 D13 0.00568 -0.00386 0.000001000.00000 60 D14 0.00011 0.00006 0.000001000.00000 61 D15 0.02918 0.01514 0.000001000.00000 62 D16 0.13096 0.04979 0.000001000.00000 63 D17 0.21940 0.10677 0.000001000.00000 64 D18 0.05932 -0.02108 0.000001000.00000 65 D19 0.08075 0.07470 0.000001000.00000 66 D20 0.16919 0.13167 0.000001000.00000 67 D21 0.00911 0.00383 0.000001000.00000 68 D22 0.00027 -0.00027 0.000001000.00000 69 D23 -0.01022 -0.00909 0.000001000.00000 70 D24 0.00643 0.00518 0.000001000.00000 71 D25 -0.00674 -0.00551 0.000001000.00000 72 D26 -0.01723 -0.01433 0.000001000.00000 73 D27 -0.00058 -0.00006 0.000001000.00000 74 D28 0.01099 0.00913 0.000001000.00000 75 D29 0.00051 0.00031 0.000001000.00000 76 D30 0.01715 0.01459 0.000001000.00000 77 D31 -0.13293 -0.05025 0.000001000.00000 78 D32 -0.07894 -0.07362 0.000001000.00000 79 D33 -0.05989 0.02053 0.000001000.00000 80 D34 -0.00589 -0.00284 0.000001000.00000 81 D35 -0.22204 -0.10661 0.000001000.00000 82 D36 -0.16804 -0.12998 0.000001000.00000 83 D37 0.02734 -0.05515 0.000001000.00000 84 D38 0.06017 -0.00997 0.000001000.00000 85 D39 -0.10341 -0.16499 0.000001000.00000 86 D40 -0.02846 -0.03546 0.000001000.00000 87 D41 0.00437 0.00972 0.000001000.00000 88 D42 -0.15920 -0.14529 0.000001000.00000 RFO step: Lambda0=1.300653548D-03 Lambda=-5.39339469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05527825 RMS(Int)= 0.00280372 Iteration 2 RMS(Cart)= 0.00396483 RMS(Int)= 0.00066970 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00066968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55884 -0.00016 0.00000 0.02915 0.02911 2.58795 R2 4.44858 0.00733 0.00000 -0.21455 -0.21473 4.23384 R3 2.02741 -0.00006 0.00000 0.00123 0.00123 2.02864 R4 2.02945 -0.00053 0.00000 -0.00228 -0.00228 2.02717 R5 2.63889 0.00380 0.00000 0.00368 0.00373 2.64262 R6 2.03217 0.00042 0.00000 0.00011 0.00011 2.03228 R7 4.14513 -0.01530 0.00000 -0.07192 -0.07174 4.07339 R8 2.02629 0.00028 0.00000 0.00229 0.00229 2.02858 R9 2.02937 -0.00009 0.00000 0.00012 0.00012 2.02949 R10 2.63928 0.00363 0.00000 0.00276 0.00280 2.64208 R11 2.02937 -0.00009 0.00000 0.00010 0.00010 2.02947 R12 2.02631 0.00028 0.00000 0.00224 0.00224 2.02855 R13 2.55948 -0.00049 0.00000 0.02738 0.02735 2.58684 R14 2.03220 0.00040 0.00000 0.00003 0.00003 2.03223 R15 2.02948 -0.00054 0.00000 -0.00234 -0.00234 2.02714 R16 2.02741 -0.00007 0.00000 0.00118 0.00118 2.02859 A1 1.70453 -0.00035 0.00000 0.06866 0.06720 1.77173 A2 2.11566 0.00048 0.00000 -0.00300 -0.00553 2.11014 A3 2.10157 -0.00031 0.00000 -0.01073 -0.01095 2.09062 A4 1.77368 -0.00006 0.00000 0.02802 0.02808 1.80176 A5 1.52138 -0.00122 0.00000 -0.02630 -0.02559 1.49579 A6 2.01687 0.00034 0.00000 -0.01151 -0.01189 2.00498 A7 2.13851 -0.00015 0.00000 -0.00067 -0.00118 2.13733 A8 2.06278 -0.00026 0.00000 -0.00324 -0.00306 2.05972 A9 2.04006 0.00008 0.00000 -0.00186 -0.00180 2.03826 A10 1.75838 0.00379 0.00000 0.04137 0.04037 1.79875 A11 2.08865 -0.00099 0.00000 -0.00629 -0.00772 2.08093 A12 2.07535 -0.00032 0.00000 -0.00466 -0.00476 2.07059 A13 1.70072 0.00194 0.00000 0.03277 0.03292 1.73364 A14 1.64777 -0.00119 0.00000 -0.01701 -0.01652 1.63125 A15 2.02950 -0.00077 0.00000 -0.01530 -0.01554 2.01396 A16 1.75885 0.00380 0.00000 0.04146 0.04045 1.79930 A17 1.64679 -0.00113 0.00000 -0.01660 -0.01610 1.63069 A18 1.70044 0.00193 0.00000 0.03280 0.03295 1.73339 A19 2.07574 -0.00037 0.00000 -0.00474 -0.00486 2.07088 A20 2.08882 -0.00099 0.00000 -0.00645 -0.00787 2.08095 A21 2.02927 -0.00075 0.00000 -0.01526 -0.01551 2.01376 A22 2.13816 -0.00010 0.00000 -0.00060 -0.00110 2.13705 A23 2.03987 0.00009 0.00000 -0.00180 -0.00175 2.03811 A24 2.06282 -0.00029 0.00000 -0.00339 -0.00321 2.05961 A25 1.70438 -0.00023 0.00000 0.06974 0.06830 1.77268 A26 1.52220 -0.00127 0.00000 -0.02676 -0.02605 1.49615 A27 1.77283 -0.00009 0.00000 0.02788 0.02794 1.80077 A28 2.10143 -0.00032 0.00000 -0.01085 -0.01106 2.09037 A29 2.11591 0.00046 0.00000 -0.00324 -0.00583 2.11008 A30 2.01683 0.00036 0.00000 -0.01130 -0.01168 2.00515 D1 1.25690 -0.00448 0.00000 -0.10025 -0.10090 1.15600 D2 -1.56819 -0.00331 0.00000 -0.07872 -0.07914 -1.64733 D3 -3.13052 -0.00462 0.00000 -0.02010 -0.02069 3.13198 D4 0.32757 -0.00345 0.00000 0.00144 0.00107 0.32864 D5 -0.33507 -0.00280 0.00000 -0.10844 -0.10819 -0.44326 D6 3.12302 -0.00163 0.00000 -0.08691 -0.08643 3.03659 D7 -0.00019 -0.00001 0.00000 -0.00046 -0.00047 -0.00067 D8 -2.10002 0.00048 0.00000 0.01234 0.01312 -2.08690 D9 2.16688 0.00037 0.00000 0.02811 0.02968 2.19656 D10 -2.16731 -0.00039 0.00000 -0.02908 -0.03065 -2.19796 D11 2.01605 0.00010 0.00000 -0.01628 -0.01706 1.99899 D12 -0.00024 -0.00001 0.00000 -0.00051 -0.00049 -0.00074 D13 2.09968 -0.00049 0.00000 -0.01316 -0.01395 2.08572 D14 -0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00051 D15 -2.01644 -0.00011 0.00000 0.01541 0.01621 -2.00024 D16 -1.28486 0.00235 0.00000 0.11600 0.11602 -1.16884 D17 -3.11859 -0.00207 0.00000 0.05225 0.05268 -3.06591 D18 0.48142 0.00313 0.00000 0.11933 0.11918 0.60060 D19 1.54409 0.00114 0.00000 0.09449 0.09430 1.63839 D20 -0.28964 -0.00328 0.00000 0.03074 0.03096 -0.25868 D21 -2.97282 0.00192 0.00000 0.09782 0.09746 -2.87536 D22 -0.00042 0.00002 0.00000 -0.00034 -0.00034 -0.00076 D23 2.10364 0.00010 0.00000 -0.00135 -0.00176 2.10188 D24 -2.13352 -0.00058 0.00000 -0.01498 -0.01585 -2.14937 D25 2.13244 0.00061 0.00000 0.01441 0.01529 2.14773 D26 -2.04668 0.00069 0.00000 0.01341 0.01387 -2.03281 D27 -0.00065 0.00001 0.00000 -0.00023 -0.00023 -0.00088 D28 -2.10426 -0.00010 0.00000 0.00068 0.00110 -2.10316 D29 -0.00019 -0.00002 0.00000 -0.00033 -0.00033 -0.00051 D30 2.04584 -0.00070 0.00000 -0.01396 -0.01442 2.03142 D31 1.28491 -0.00231 0.00000 -0.11577 -0.11578 1.16913 D32 -1.54222 -0.00116 0.00000 -0.09426 -0.09406 -1.63628 D33 -0.48061 -0.00315 0.00000 -0.11963 -0.11946 -0.60008 D34 2.97544 -0.00200 0.00000 -0.09811 -0.09774 2.87770 D35 3.11866 0.00211 0.00000 -0.05197 -0.05240 3.06627 D36 0.29153 0.00326 0.00000 -0.03046 -0.03067 0.26086 D37 -1.25610 0.00442 0.00000 0.10052 0.10117 -1.15493 D38 0.33673 0.00275 0.00000 0.10878 0.10852 0.44525 D39 3.13238 0.00452 0.00000 0.01988 0.02048 -3.13032 D40 1.56712 0.00331 0.00000 0.07902 0.07945 1.64656 D41 -3.12324 0.00165 0.00000 0.08728 0.08680 -3.03644 D42 -0.32759 0.00342 0.00000 -0.00162 -0.00124 -0.32883 Item Value Threshold Converged? Maximum Force 0.015300 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.213727 0.001800 NO RMS Displacement 0.055360 0.001200 NO Predicted change in Energy=-2.695778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556079 0.324001 1.097911 2 6 0 -1.993324 0.588803 -0.122201 3 6 0 -0.900291 -0.129903 -0.616465 4 6 0 0.693999 0.425163 0.723877 5 6 0 0.069472 1.307331 1.610728 6 6 0 -0.898437 0.902196 2.489869 7 1 0 -3.389595 0.897506 1.456753 8 1 0 -2.184839 1.547955 -0.569312 9 1 0 0.132551 2.355072 1.376703 10 1 0 -0.926186 -0.118660 2.818201 11 1 0 -1.369028 1.602978 3.153051 12 1 0 -2.464804 -0.655583 1.525501 13 1 0 -0.455907 0.166407 -1.547637 14 1 0 -0.822312 -1.174795 -0.380854 15 1 0 0.867155 -0.586427 1.040222 16 1 0 1.396015 0.810199 0.008864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369484 0.000000 3 C 2.426262 1.398412 0.000000 4 C 3.273093 2.822115 2.155545 0.000000 5 C 2.850164 2.788270 2.822493 1.398127 0.000000 6 C 2.240453 2.849544 3.273307 2.425312 1.368894 7 H 1.073510 2.130250 3.398593 4.175638 3.486662 8 H 2.101313 1.075435 2.113645 3.349733 3.145217 9 H 3.381080 3.144163 3.348818 2.113280 1.075411 10 H 2.410788 3.207063 3.434782 2.703134 2.117257 11 H 2.696011 3.485050 4.175146 3.397678 2.129660 12 H 1.072730 2.117950 2.704081 3.433460 3.206688 13 H 3.381491 2.138676 1.073480 2.559104 3.398970 14 H 2.727468 2.132709 1.073960 2.465663 3.304939 15 H 3.542702 3.303745 2.465135 1.073951 2.132626 16 H 4.128130 3.399091 2.558877 1.073463 2.138417 6 7 8 9 10 6 C 0.000000 7 H 2.696891 0.000000 8 H 3.380891 2.445294 0.000000 9 H 2.100696 3.812665 3.131885 0.000000 10 H 1.072716 2.992410 3.979580 3.052571 0.000000 11 H 1.073481 2.730900 3.811111 2.444544 1.808942 12 H 2.410433 1.808881 3.053229 3.978999 2.080074 13 H 4.127792 4.262322 2.419711 3.699770 4.400337 14 H 3.544113 3.776529 3.050469 4.057182 3.370484 15 H 2.726681 4.527192 4.057198 3.050455 2.568284 16 H 3.380586 5.000607 3.701498 2.419496 3.761353 11 12 13 14 15 11 H 0.000000 12 H 2.991780 0.000000 13 H 4.999399 3.762381 0.000000 14 H 4.528069 2.569348 1.815064 0.000000 15 H 3.775984 3.367822 3.002376 2.284717 0.000000 16 H 4.261441 4.399390 2.503353 3.002175 1.814926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120136 1.210684 -0.177315 2 6 0 1.393975 0.007895 0.417494 3 6 0 1.077901 -1.215205 -0.182238 4 6 0 -1.077644 -1.214779 -0.182919 5 6 0 -1.394295 0.007584 0.417346 6 6 0 -1.120317 1.210149 -0.176493 7 1 0 1.365840 2.135234 0.309779 8 1 0 1.566317 -0.003049 1.478973 9 1 0 -1.565568 -0.003986 1.478967 10 1 0 -1.040728 1.270892 -1.244526 11 1 0 -1.365059 2.134414 0.311562 12 1 0 1.039346 1.270847 -1.245305 13 1 0 1.251584 -2.125260 0.359973 14 1 0 1.143108 -1.296398 -1.251137 15 1 0 -1.141609 -1.295399 -1.251928 16 1 0 -1.251769 -2.125263 0.358398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4964314 3.6573013 2.3306942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3542878315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 -0.000002 0.000509 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.602186447 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003481448 -0.003069807 -0.010781217 2 6 -0.001653641 -0.003159188 0.002860782 3 6 0.011760611 0.007799899 0.014453099 4 6 -0.017121872 -0.002523382 -0.010238213 5 6 -0.001168007 -0.002738955 0.002793346 6 6 0.011021458 0.001983483 0.002232605 7 1 0.002706405 0.002749127 0.001287914 8 1 -0.001881581 0.000210586 -0.000060773 9 1 0.000221899 0.000954637 0.001669817 10 1 0.003074451 0.000653563 0.001877342 11 1 -0.002477531 0.000918610 -0.003017213 12 1 -0.002274853 -0.001222651 -0.002683892 13 1 -0.001994060 -0.001804948 -0.001448136 14 1 0.000272279 -0.000291411 -0.000731012 15 1 0.000786949 -0.000113976 -0.000269678 16 1 0.002208940 -0.000345586 0.002055230 ------------------------------------------------------------------- Cartesian Forces: Max 0.017121872 RMS 0.005011073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012111851 RMS 0.002249015 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30015 0.00468 0.01209 0.01351 0.01478 Eigenvalues --- 0.02468 0.03476 0.04732 0.04826 0.05568 Eigenvalues --- 0.05951 0.06015 0.06218 0.06412 0.07518 Eigenvalues --- 0.07663 0.08104 0.08125 0.08197 0.08733 Eigenvalues --- 0.09597 0.10190 0.15121 0.15142 0.15532 Eigenvalues --- 0.16242 0.19083 0.28797 0.33756 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34443 0.34598 0.34929 0.35396 Eigenvalues --- 0.39567 0.485731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 R1 1 0.74390 -0.34737 0.16870 -0.16678 0.16127 R13 D4 D42 R5 A10 1 0.16088 0.14318 -0.14290 -0.12666 -0.12535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08071 0.16127 -0.01825 -0.30015 2 R2 -0.46318 -0.34737 0.00001 0.00468 3 R3 0.00234 0.00533 -0.00001 0.01209 4 R4 0.00105 0.00312 -0.00108 0.01351 5 R5 -0.09614 -0.12666 -0.00004 0.01478 6 R6 -0.00184 -0.03639 -0.00050 0.02468 7 R7 0.64544 0.74390 0.00000 0.03476 8 R8 -0.00676 0.00215 -0.00212 0.04732 9 R9 -0.00549 0.00151 -0.00002 0.04826 10 R10 -0.08822 -0.12323 -0.00121 0.05568 11 R11 -0.00550 0.00156 -0.00008 0.05951 12 R12 -0.00676 0.00218 0.00018 0.06015 13 R13 0.08037 0.16088 0.00400 0.06218 14 R14 -0.00184 -0.03629 -0.00016 0.06412 15 R15 0.00105 0.00311 0.00123 0.07518 16 R16 0.00233 0.00535 0.00015 0.07663 17 A1 0.13353 0.06456 0.00043 0.08104 18 A2 -0.04205 -0.02683 -0.00222 0.08125 19 A3 0.00526 -0.00634 0.00011 0.08197 20 A4 0.04088 0.04635 -0.00001 0.08733 21 A5 -0.03480 0.00495 0.00139 0.09597 22 A6 -0.02412 -0.01618 -0.00128 0.10190 23 A7 0.00510 0.07147 0.00002 0.15121 24 A8 -0.00535 -0.01774 -0.00011 0.15142 25 A9 -0.01177 -0.04359 0.00001 0.15532 26 A10 -0.06985 -0.12535 -0.00031 0.16242 27 A11 0.02811 0.02921 -0.00003 0.19083 28 A12 0.01185 0.01771 -0.00389 0.28797 29 A13 -0.04247 -0.00046 0.00064 0.33756 30 A14 -0.02399 -0.00036 -0.00008 0.34434 31 A15 0.03016 0.01920 -0.00001 0.34436 32 A16 -0.06960 -0.12468 -0.00001 0.34436 33 A17 -0.02533 -0.00078 0.00024 0.34440 34 A18 -0.04343 -0.00015 0.00012 0.34441 35 A19 0.01233 0.01816 0.00000 0.34441 36 A20 0.02919 0.02879 0.00028 0.34441 37 A21 0.02955 0.01888 0.00014 0.34443 38 A22 0.00452 0.07066 -0.00002 0.34598 39 A23 -0.01276 -0.04376 -0.00187 0.34929 40 A24 -0.00490 -0.01717 -0.00123 0.35396 41 A25 0.13305 0.06432 -0.00233 0.39567 42 A26 -0.03472 0.00494 -0.00721 0.48573 43 A27 0.04103 0.04621 0.000001000.00000 44 A28 0.00459 -0.00647 0.000001000.00000 45 A29 -0.04138 -0.02653 0.000001000.00000 46 A30 -0.02412 -0.01624 0.000001000.00000 47 D1 -0.01537 0.07545 0.000001000.00000 48 D2 0.02808 0.04993 0.000001000.00000 49 D3 0.11464 0.16870 0.000001000.00000 50 D4 0.15809 0.14318 0.000001000.00000 51 D5 -0.05293 0.03370 0.000001000.00000 52 D6 -0.00948 0.00818 0.000001000.00000 53 D7 -0.00052 0.00004 0.000001000.00000 54 D8 -0.00251 0.00377 0.000001000.00000 55 D9 0.02901 0.01820 0.000001000.00000 56 D10 -0.02951 -0.01798 0.000001000.00000 57 D11 -0.03150 -0.01425 0.000001000.00000 58 D12 0.00002 0.00018 0.000001000.00000 59 D13 0.00206 -0.00361 0.000001000.00000 60 D14 0.00007 0.00012 0.000001000.00000 61 D15 0.03159 0.01455 0.000001000.00000 62 D16 0.11919 0.02164 0.000001000.00000 63 D17 0.20576 0.09341 0.000001000.00000 64 D18 0.05256 -0.04832 0.000001000.00000 65 D19 0.07735 0.05121 0.000001000.00000 66 D20 0.16393 0.12297 0.000001000.00000 67 D21 0.01072 -0.01875 0.000001000.00000 68 D22 0.00031 -0.00014 0.000001000.00000 69 D23 -0.00887 -0.00710 0.000001000.00000 70 D24 0.00955 0.01205 0.000001000.00000 71 D25 -0.00980 -0.01219 0.000001000.00000 72 D26 -0.01898 -0.01916 0.000001000.00000 73 D27 -0.00055 -0.00001 0.000001000.00000 74 D28 0.00964 0.00733 0.000001000.00000 75 D29 0.00046 0.00037 0.000001000.00000 76 D30 0.01888 0.01951 0.000001000.00000 77 D31 -0.12099 -0.02212 0.000001000.00000 78 D32 -0.07572 -0.05023 0.000001000.00000 79 D33 -0.05306 0.04783 0.000001000.00000 80 D34 -0.00779 0.01972 0.000001000.00000 81 D35 -0.20812 -0.09326 0.000001000.00000 82 D36 -0.16285 -0.12136 0.000001000.00000 83 D37 0.01919 -0.07375 0.000001000.00000 84 D38 0.05642 -0.03219 0.000001000.00000 85 D39 -0.11097 -0.16678 0.000001000.00000 86 D40 -0.02800 -0.04987 0.000001000.00000 87 D41 0.00922 -0.00831 0.000001000.00000 88 D42 -0.15816 -0.14290 0.000001000.00000 RFO step: Lambda0=1.105697753D-03 Lambda=-7.75578333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01343598 RMS(Int)= 0.00026125 Iteration 2 RMS(Cart)= 0.00020278 RMS(Int)= 0.00012242 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58795 -0.00774 0.00000 -0.00339 -0.00338 2.58456 R2 4.23384 0.00744 0.00000 -0.03093 -0.03090 4.20294 R3 2.02864 -0.00020 0.00000 0.00018 0.00018 2.02882 R4 2.02717 -0.00015 0.00000 -0.00002 -0.00002 2.02715 R5 2.64262 -0.00211 0.00000 -0.01825 -0.01825 2.62436 R6 2.03228 0.00055 0.00000 -0.00159 -0.00159 2.03069 R7 4.07339 -0.01211 0.00000 0.05122 0.05120 4.12459 R8 2.02858 -0.00007 0.00000 0.00018 0.00018 2.02876 R9 2.02949 0.00014 0.00000 0.00069 0.00069 2.03018 R10 2.64208 -0.00186 0.00000 -0.01679 -0.01679 2.62528 R11 2.02947 0.00015 0.00000 0.00073 0.00073 2.03021 R12 2.02855 -0.00005 0.00000 0.00024 0.00024 2.02879 R13 2.58684 -0.00714 0.00000 -0.00158 -0.00158 2.58526 R14 2.03223 0.00058 0.00000 -0.00149 -0.00149 2.03074 R15 2.02714 -0.00013 0.00000 0.00004 0.00004 2.02718 R16 2.02859 -0.00018 0.00000 0.00026 0.00026 2.02884 A1 1.77173 -0.00115 0.00000 0.00629 0.00634 1.77808 A2 2.11014 0.00038 0.00000 -0.00700 -0.00721 2.10292 A3 2.09062 -0.00069 0.00000 -0.00958 -0.01011 2.08051 A4 1.80176 -0.00104 0.00000 0.00351 0.00354 1.80530 A5 1.49579 0.00202 0.00000 0.03762 0.03771 1.53351 A6 2.00498 0.00043 0.00000 -0.00252 -0.00300 2.00198 A7 2.13733 -0.00176 0.00000 -0.00142 -0.00147 2.13585 A8 2.05972 0.00035 0.00000 0.00068 0.00063 2.06035 A9 2.03826 0.00128 0.00000 0.00509 0.00508 2.04334 A10 1.79875 0.00224 0.00000 -0.00862 -0.00862 1.79014 A11 2.08093 -0.00084 0.00000 -0.00089 -0.00088 2.08005 A12 2.07059 0.00001 0.00000 0.00383 0.00382 2.07441 A13 1.73364 0.00024 0.00000 0.00689 0.00692 1.74056 A14 1.63125 -0.00004 0.00000 -0.00122 -0.00125 1.63000 A15 2.01396 -0.00044 0.00000 -0.00128 -0.00129 2.01267 A16 1.79930 0.00209 0.00000 -0.00892 -0.00892 1.79038 A17 1.63069 0.00001 0.00000 -0.00087 -0.00089 1.62980 A18 1.73339 0.00032 0.00000 0.00712 0.00716 1.74055 A19 2.07088 0.00001 0.00000 0.00358 0.00356 2.07445 A20 2.08095 -0.00082 0.00000 -0.00072 -0.00070 2.08024 A21 2.01376 -0.00045 0.00000 -0.00134 -0.00135 2.01241 A22 2.13705 -0.00177 0.00000 -0.00146 -0.00149 2.13556 A23 2.03811 0.00128 0.00000 0.00501 0.00499 2.04311 A24 2.05961 0.00037 0.00000 0.00089 0.00084 2.06045 A25 1.77268 -0.00136 0.00000 0.00558 0.00562 1.77830 A26 1.49615 0.00206 0.00000 0.03718 0.03727 1.53342 A27 1.80077 -0.00093 0.00000 0.00384 0.00387 1.80464 A28 2.09037 -0.00067 0.00000 -0.00920 -0.00970 2.08067 A29 2.11008 0.00043 0.00000 -0.00672 -0.00693 2.10315 A30 2.00515 0.00039 0.00000 -0.00285 -0.00332 2.00183 D1 1.15600 -0.00091 0.00000 0.00743 0.00742 1.16342 D2 -1.64733 -0.00074 0.00000 -0.00841 -0.00841 -1.65574 D3 3.13198 -0.00288 0.00000 0.01315 0.01307 -3.13814 D4 0.32864 -0.00271 0.00000 -0.00269 -0.00276 0.32588 D5 -0.44326 -0.00246 0.00000 -0.03823 -0.03809 -0.48135 D6 3.03659 -0.00229 0.00000 -0.05407 -0.05392 2.98267 D7 -0.00067 0.00001 0.00000 0.00032 0.00032 -0.00035 D8 -2.08690 0.00034 0.00000 0.00238 0.00224 -2.08466 D9 2.19656 -0.00050 0.00000 -0.00309 -0.00326 2.19330 D10 -2.19796 0.00052 0.00000 0.00386 0.00403 -2.19393 D11 1.99899 0.00085 0.00000 0.00592 0.00595 2.00494 D12 -0.00074 0.00001 0.00000 0.00045 0.00045 -0.00028 D13 2.08572 -0.00035 0.00000 -0.00207 -0.00192 2.08380 D14 -0.00051 -0.00002 0.00000 -0.00001 0.00000 -0.00051 D15 -2.00024 -0.00086 0.00000 -0.00548 -0.00550 -2.00574 D16 -1.16884 -0.00086 0.00000 -0.00043 -0.00037 -1.16921 D17 -3.06591 -0.00229 0.00000 -0.00272 -0.00271 -3.06862 D18 0.60060 0.00044 0.00000 -0.00576 -0.00576 0.59484 D19 1.63839 -0.00119 0.00000 0.01445 0.01452 1.65290 D20 -0.25868 -0.00262 0.00000 0.01216 0.01218 -0.24650 D21 -2.87536 0.00012 0.00000 0.00912 0.00913 -2.86623 D22 -0.00076 0.00000 0.00000 0.00053 0.00053 -0.00024 D23 2.10188 0.00045 0.00000 0.00217 0.00217 2.10406 D24 -2.14937 0.00004 0.00000 0.00167 0.00167 -2.14770 D25 2.14773 -0.00004 0.00000 -0.00078 -0.00079 2.14694 D26 -2.03281 0.00041 0.00000 0.00086 0.00086 -2.03195 D27 -0.00088 0.00000 0.00000 0.00035 0.00035 -0.00052 D28 -2.10316 -0.00047 0.00000 -0.00133 -0.00134 -2.10450 D29 -0.00051 -0.00002 0.00000 0.00031 0.00031 -0.00021 D30 2.03142 -0.00042 0.00000 -0.00020 -0.00020 2.03122 D31 1.16913 0.00082 0.00000 -0.00045 -0.00051 1.16862 D32 -1.63628 0.00113 0.00000 -0.01562 -0.01569 -1.65197 D33 -0.60008 -0.00046 0.00000 0.00473 0.00473 -0.59535 D34 2.87770 -0.00015 0.00000 -0.01044 -0.01045 2.86724 D35 3.06627 0.00225 0.00000 0.00200 0.00199 3.06826 D36 0.26086 0.00255 0.00000 -0.01318 -0.01319 0.24767 D37 -1.15493 0.00091 0.00000 -0.00728 -0.00727 -1.16221 D38 0.44525 0.00238 0.00000 0.03752 0.03739 0.48264 D39 -3.13032 0.00288 0.00000 -0.01302 -0.01294 3.13992 D40 1.64656 0.00075 0.00000 0.00880 0.00880 1.65536 D41 -3.03644 0.00223 0.00000 0.05361 0.05347 -2.98298 D42 -0.32883 0.00273 0.00000 0.00307 0.00313 -0.32570 Item Value Threshold Converged? Maximum Force 0.012112 0.000450 NO RMS Force 0.002249 0.000300 NO Maximum Displacement 0.053285 0.001800 NO RMS Displacement 0.013475 0.001200 NO Predicted change in Energy= 1.642028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546948 0.325925 1.099458 2 6 0 -1.992168 0.588855 -0.122700 3 6 0 -0.914493 -0.131727 -0.620708 4 6 0 0.700352 0.430627 0.735742 5 6 0 0.069948 1.307511 1.609616 6 6 0 -0.901841 0.899633 2.481882 7 1 0 -3.382044 0.900283 1.453523 8 1 0 -2.192841 1.543239 -0.573955 9 1 0 0.139754 2.356079 1.385014 10 1 0 -0.897989 -0.113864 2.833417 11 1 0 -1.368433 1.602842 3.145541 12 1 0 -2.483503 -0.667035 1.500378 13 1 0 -0.476182 0.161375 -1.555875 14 1 0 -0.835554 -1.176627 -0.383785 15 1 0 0.873056 -0.581568 1.051718 16 1 0 1.407272 0.816692 0.025944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367693 0.000000 3 C 2.415228 1.388753 0.000000 4 C 3.269283 2.830481 2.182641 0.000000 5 C 2.841112 2.787420 2.831055 1.389241 0.000000 6 C 2.224099 2.840642 3.269546 2.415780 1.368059 7 H 1.073607 2.124434 3.384713 4.171539 3.479432 8 H 2.099418 1.074593 2.107575 3.365082 3.153374 9 H 3.379562 3.152995 3.365047 2.107888 1.074623 10 H 2.432919 3.229500 3.454210 2.692842 2.110662 11 H 2.684376 3.478306 4.171261 3.385423 2.124906 12 H 1.072722 2.110225 2.692090 3.453470 3.229687 13 H 3.371341 2.129541 1.073575 2.590027 3.410604 14 H 2.717820 2.126699 1.074327 2.489099 3.311272 15 H 3.538680 3.310387 2.488915 1.074340 2.127170 16 H 4.126638 3.410308 2.590029 1.073591 2.130107 6 7 8 9 10 6 C 0.000000 7 H 2.684945 0.000000 8 H 3.379209 2.436855 0.000000 9 H 2.099827 3.811443 3.152661 0.000000 10 H 1.072738 3.017139 4.004100 3.045554 0.000000 11 H 1.073617 2.722342 3.810230 2.437509 1.807158 12 H 2.432993 1.807223 3.045103 4.004249 2.144026 13 H 4.126705 4.248116 2.412599 3.720878 4.418094 14 H 3.539392 3.764819 3.045663 4.069385 3.388768 15 H 2.718380 4.523627 4.069072 3.046078 2.555347 16 H 3.372020 4.998251 3.721366 2.413170 3.749942 11 12 13 14 15 11 H 0.000000 12 H 3.017000 0.000000 13 H 4.997725 3.749171 0.000000 14 H 4.523887 2.554504 1.814715 0.000000 15 H 3.765636 3.387490 3.028523 2.309570 0.000000 16 H 4.249054 4.417412 2.545386 3.028443 1.814589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111831 1.206092 -0.176889 2 6 0 1.393397 0.006878 0.417410 3 6 0 1.091688 -1.209047 -0.181866 4 6 0 -1.090953 -1.209674 -0.182283 5 6 0 -1.394023 0.006299 0.417342 6 6 0 -1.112268 1.206006 -0.176715 7 1 0 1.361301 2.128482 0.312593 8 1 0 1.576213 -0.001742 1.476302 9 1 0 -1.576448 -0.002820 1.476328 10 1 0 -1.072273 1.263601 -1.247159 11 1 0 -1.361040 2.128393 0.313151 12 1 0 1.071753 1.263140 -1.247343 13 1 0 1.273220 -2.118467 0.359027 14 1 0 1.155488 -1.289988 -1.251238 15 1 0 -1.154082 -1.290431 -1.251722 16 1 0 -1.272165 -2.119494 0.358075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273169 3.6422012 2.3325918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5537004424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000037 -0.000061 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.601715992 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004921358 -0.003305938 -0.001972507 2 6 -0.000433298 -0.001304320 -0.002910095 3 6 0.009458474 0.004937726 0.008490014 4 6 -0.010724773 -0.001834502 -0.008056038 5 6 0.003075366 -0.000405299 0.000013518 6 6 0.003737999 -0.000263086 0.004919102 7 1 0.002560342 0.002521306 0.001810246 8 1 -0.000803698 0.001334397 0.000206226 9 1 -0.000609009 0.001373236 0.000402396 10 1 0.000954309 -0.000328519 0.000929118 11 1 -0.002797773 0.000645231 -0.002743257 12 1 -0.000836793 -0.000958147 -0.000531119 13 1 -0.000812886 -0.001576544 -0.000851472 14 1 0.001503824 0.000345785 0.000553719 15 1 -0.000788498 -0.000432257 -0.001336031 16 1 0.001437772 -0.000749069 0.001076180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010724773 RMS 0.003291519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009919592 RMS 0.001436036 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23871 -0.01701 0.00467 0.01211 0.01464 Eigenvalues --- 0.02603 0.03536 0.04096 0.04883 0.05648 Eigenvalues --- 0.05999 0.06083 0.06384 0.06828 0.07533 Eigenvalues --- 0.07658 0.07982 0.08160 0.08537 0.08649 Eigenvalues --- 0.09593 0.10130 0.15187 0.15224 0.15507 Eigenvalues --- 0.16290 0.19037 0.28773 0.33759 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34461 0.34598 0.34926 0.35390 Eigenvalues --- 0.40024 0.491131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D42 1 0.72004 -0.30220 0.18027 0.17669 -0.15525 D4 D3 D39 A10 A16 1 0.15470 0.15168 -0.15030 -0.12482 -0.12353 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08158 0.18027 -0.01118 -0.23871 2 R2 -0.46163 -0.30220 -0.00064 -0.01701 3 R3 0.00262 0.00509 0.00000 0.00467 4 R4 0.00134 0.00638 -0.00001 0.01211 5 R5 -0.09591 -0.11878 0.00004 0.01464 6 R6 -0.00168 -0.03339 -0.00075 0.02603 7 R7 0.65363 0.72004 0.00004 0.03536 8 R8 -0.00645 0.00172 0.00243 0.04096 9 R9 -0.00517 0.00040 0.00000 0.04883 10 R10 -0.08808 -0.11823 0.00028 0.05648 11 R11 -0.00516 0.00038 0.00003 0.05999 12 R12 -0.00644 0.00165 -0.00004 0.06083 13 R13 0.08135 0.17669 -0.00004 0.06384 14 R14 -0.00167 -0.03352 -0.00182 0.06828 15 R15 0.00134 0.00622 0.00143 0.07533 16 R16 0.00262 0.00500 0.00003 0.07658 17 A1 0.13155 0.05120 -0.00061 0.07982 18 A2 -0.04393 -0.01445 0.00006 0.08160 19 A3 0.00043 0.00738 -0.00286 0.08537 20 A4 0.04133 0.03246 0.00034 0.08649 21 A5 -0.02905 -0.05041 0.00165 0.09593 22 A6 -0.02632 -0.01052 -0.00084 0.10130 23 A7 0.00508 0.07945 -0.00002 0.15187 24 A8 -0.00486 -0.02267 -0.00082 0.15224 25 A9 -0.01056 -0.05461 0.00006 0.15507 26 A10 -0.07380 -0.12482 -0.00118 0.16290 27 A11 0.02823 0.03500 -0.00003 0.19037 28 A12 0.01163 0.01790 -0.00018 0.28773 29 A13 -0.04101 -0.01609 -0.00005 0.33759 30 A14 -0.02154 -0.00713 -0.00001 0.34434 31 A15 0.02987 0.02362 0.00000 0.34436 32 A16 -0.07357 -0.12353 0.00000 0.34436 33 A17 -0.02283 -0.00808 0.00015 0.34440 34 A18 -0.04193 -0.01608 0.00002 0.34441 35 A19 0.01208 0.01876 0.00000 0.34441 36 A20 0.02931 0.03409 0.00009 0.34442 37 A21 0.02929 0.02350 0.00075 0.34461 38 A22 0.00456 0.07882 -0.00002 0.34598 39 A23 -0.01153 -0.05467 -0.00173 0.34926 40 A24 -0.00438 -0.02250 -0.00102 0.35390 41 A25 0.13100 0.05195 0.00384 0.40024 42 A26 -0.02904 -0.04949 0.00325 0.49113 43 A27 0.04151 0.03208 0.000001000.00000 44 A28 -0.00009 0.00645 0.000001000.00000 45 A29 -0.04323 -0.01467 0.000001000.00000 46 A30 -0.02630 -0.00996 0.000001000.00000 47 D1 -0.00834 0.08030 0.000001000.00000 48 D2 0.03074 0.08332 0.000001000.00000 49 D3 0.11885 0.15168 0.000001000.00000 50 D4 0.15793 0.15470 0.000001000.00000 51 D5 -0.05015 0.10807 0.000001000.00000 52 D6 -0.01108 0.11109 0.000001000.00000 53 D7 -0.00049 -0.00056 0.000001000.00000 54 D8 -0.00392 -0.00019 0.000001000.00000 55 D9 0.02743 0.01998 0.000001000.00000 56 D10 -0.02787 -0.02121 0.000001000.00000 57 D11 -0.03130 -0.02085 0.000001000.00000 58 D12 0.00004 -0.00067 0.000001000.00000 59 D13 0.00352 -0.00023 0.000001000.00000 60 D14 0.00008 0.00014 0.000001000.00000 61 D15 0.03143 0.02031 0.000001000.00000 62 D16 0.11316 0.01041 0.000001000.00000 63 D17 0.20040 0.09830 0.000001000.00000 64 D18 0.04677 -0.06760 0.000001000.00000 65 D19 0.07540 0.01266 0.000001000.00000 66 D20 0.16264 0.10055 0.000001000.00000 67 D21 0.00901 -0.06535 0.000001000.00000 68 D22 0.00033 -0.00116 0.000001000.00000 69 D23 -0.00851 -0.00870 0.000001000.00000 70 D24 0.01017 0.01120 0.000001000.00000 71 D25 -0.01036 -0.01295 0.000001000.00000 72 D26 -0.01921 -0.02049 0.000001000.00000 73 D27 -0.00053 -0.00059 0.000001000.00000 74 D28 0.00932 0.00727 0.000001000.00000 75 D29 0.00047 -0.00027 0.000001000.00000 76 D30 0.01915 0.01963 0.000001000.00000 77 D31 -0.11496 -0.00904 0.000001000.00000 78 D32 -0.07386 -0.00945 0.000001000.00000 79 D33 -0.04732 0.06903 0.000001000.00000 80 D34 -0.00622 0.06862 0.000001000.00000 81 D35 -0.20274 -0.09648 0.000001000.00000 82 D36 -0.16164 -0.09688 0.000001000.00000 83 D37 0.01211 -0.07894 0.000001000.00000 84 D38 0.05352 -0.10543 0.000001000.00000 85 D39 -0.11527 -0.15030 0.000001000.00000 86 D40 -0.03060 -0.08389 0.000001000.00000 87 D41 0.01081 -0.11038 0.000001000.00000 88 D42 -0.15798 -0.15525 0.000001000.00000 RFO step: Lambda0=5.221919030D-04 Lambda=-1.70397742D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04300338 RMS(Int)= 0.00313085 Iteration 2 RMS(Cart)= 0.00388747 RMS(Int)= 0.00086739 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00086737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58456 0.00144 0.00000 0.04569 0.04558 2.63014 R2 4.20294 0.00220 0.00000 -0.22446 -0.22492 3.97802 R3 2.02882 -0.00005 0.00000 0.00119 0.00119 2.03001 R4 2.02715 0.00064 0.00000 0.00569 0.00569 2.03284 R5 2.62436 0.00083 0.00000 -0.03186 -0.03175 2.59261 R6 2.03069 0.00125 0.00000 0.00327 0.00327 2.03396 R7 4.12459 -0.00992 0.00000 0.04811 0.04857 4.17316 R8 2.02876 -0.00002 0.00000 0.00124 0.00124 2.03001 R9 2.03018 -0.00010 0.00000 0.00002 0.00002 2.03020 R10 2.62528 0.00043 0.00000 -0.03411 -0.03402 2.59127 R11 2.03021 -0.00011 0.00000 -0.00003 -0.00003 2.03018 R12 2.02879 -0.00003 0.00000 0.00116 0.00116 2.02995 R13 2.58526 0.00110 0.00000 0.04341 0.04329 2.62855 R14 2.03074 0.00122 0.00000 0.00306 0.00306 2.03380 R15 2.02718 0.00062 0.00000 0.00553 0.00553 2.03271 R16 2.02884 -0.00006 0.00000 0.00113 0.00113 2.02997 A1 1.77808 -0.00087 0.00000 0.04961 0.04902 1.82710 A2 2.10292 0.00056 0.00000 -0.02428 -0.02511 2.07781 A3 2.08051 -0.00001 0.00000 -0.01598 -0.02007 2.06044 A4 1.80530 -0.00135 0.00000 -0.01462 -0.01339 1.79191 A5 1.53351 0.00054 0.00000 0.07232 0.07246 1.60596 A6 2.00198 0.00025 0.00000 -0.00856 -0.00993 1.99206 A7 2.13585 -0.00082 0.00000 0.00374 0.00343 2.13928 A8 2.06035 -0.00002 0.00000 -0.01318 -0.01295 2.04741 A9 2.04334 0.00064 0.00000 0.00950 0.00954 2.05288 A10 1.79014 0.00156 0.00000 0.00233 0.00216 1.79229 A11 2.08005 -0.00017 0.00000 0.01113 0.01074 2.09079 A12 2.07441 0.00034 0.00000 0.01417 0.01351 2.08792 A13 1.74056 -0.00004 0.00000 0.03059 0.03029 1.77085 A14 1.63000 -0.00119 0.00000 -0.06731 -0.06692 1.56309 A15 2.01267 -0.00039 0.00000 -0.00940 -0.00907 2.00360 A16 1.79038 0.00166 0.00000 0.00267 0.00247 1.79285 A17 1.62980 -0.00119 0.00000 -0.06588 -0.06549 1.56432 A18 1.74055 -0.00009 0.00000 0.03085 0.03057 1.77111 A19 2.07445 0.00030 0.00000 0.01363 0.01304 2.08749 A20 2.08024 -0.00019 0.00000 0.01041 0.01001 2.09025 A21 2.01241 -0.00036 0.00000 -0.00913 -0.00878 2.00363 A22 2.13556 -0.00076 0.00000 0.00454 0.00431 2.13987 A23 2.04311 0.00063 0.00000 0.00968 0.00968 2.05279 A24 2.06045 -0.00006 0.00000 -0.01322 -0.01302 2.04742 A25 1.77830 -0.00076 0.00000 0.05028 0.04969 1.82800 A26 1.53342 0.00052 0.00000 0.07151 0.07164 1.60506 A27 1.80464 -0.00137 0.00000 -0.01363 -0.01237 1.79227 A28 2.08067 -0.00004 0.00000 -0.01594 -0.02001 2.06066 A29 2.10315 0.00053 0.00000 -0.02482 -0.02572 2.07743 A30 2.00183 0.00028 0.00000 -0.00842 -0.00984 1.99200 D1 1.16342 -0.00107 0.00000 -0.04515 -0.04591 1.11751 D2 -1.65574 -0.00047 0.00000 -0.04696 -0.04759 -1.70333 D3 -3.13814 -0.00313 0.00000 -0.03893 -0.03985 3.10520 D4 0.32588 -0.00253 0.00000 -0.04074 -0.04153 0.28435 D5 -0.48135 -0.00119 0.00000 -0.15453 -0.15379 -0.63514 D6 2.98267 -0.00059 0.00000 -0.15634 -0.15547 2.82720 D7 -0.00035 -0.00002 0.00000 0.00109 0.00111 0.00076 D8 -2.08466 -0.00003 0.00000 -0.00217 -0.00414 -2.08880 D9 2.19330 -0.00035 0.00000 -0.01009 -0.01094 2.18235 D10 -2.19393 0.00032 0.00000 0.01236 0.01323 -2.18070 D11 2.00494 0.00030 0.00000 0.00910 0.00799 2.01293 D12 -0.00028 -0.00001 0.00000 0.00118 0.00119 0.00090 D13 2.08380 0.00003 0.00000 0.00440 0.00640 2.09021 D14 -0.00051 0.00001 0.00000 0.00115 0.00116 0.00065 D15 -2.00574 -0.00031 0.00000 -0.00677 -0.00564 -2.01138 D16 -1.16921 -0.00017 0.00000 0.06780 0.06767 -1.10154 D17 -3.06862 -0.00109 0.00000 0.02413 0.02409 -3.04453 D18 0.59484 -0.00053 0.00000 -0.00613 -0.00631 0.58853 D19 1.65290 -0.00087 0.00000 0.06566 0.06545 1.71836 D20 -0.24650 -0.00179 0.00000 0.02200 0.02187 -0.22463 D21 -2.86623 -0.00123 0.00000 -0.00827 -0.00853 -2.87476 D22 -0.00024 0.00001 0.00000 0.00184 0.00183 0.00160 D23 2.10406 0.00031 0.00000 -0.00277 -0.00229 2.10177 D24 -2.14770 -0.00033 0.00000 -0.02201 -0.02208 -2.16978 D25 2.14694 0.00036 0.00000 0.02624 0.02630 2.17324 D26 -2.03195 0.00066 0.00000 0.02163 0.02218 -2.00977 D27 -0.00052 0.00001 0.00000 0.00239 0.00238 0.00186 D28 -2.10450 -0.00031 0.00000 0.00637 0.00587 -2.09863 D29 -0.00021 -0.00001 0.00000 0.00175 0.00174 0.00154 D30 2.03122 -0.00065 0.00000 -0.01749 -0.01805 2.01317 D31 1.16862 0.00023 0.00000 -0.06919 -0.06905 1.09957 D32 -1.65197 0.00086 0.00000 -0.07039 -0.07017 -1.72214 D33 -0.59535 0.00054 0.00000 0.00302 0.00319 -0.59216 D34 2.86724 0.00118 0.00000 0.00182 0.00207 2.86931 D35 3.06826 0.00115 0.00000 -0.02527 -0.02523 3.04303 D36 0.24767 0.00179 0.00000 -0.02646 -0.02635 0.22132 D37 -1.16221 0.00100 0.00000 0.04351 0.04430 -1.11790 D38 0.48264 0.00116 0.00000 0.15236 0.15163 0.63428 D39 3.13992 0.00302 0.00000 0.03582 0.03679 -3.10648 D40 1.65536 0.00047 0.00000 0.04874 0.04937 1.70473 D41 -2.98298 0.00064 0.00000 0.15759 0.15670 -2.82628 D42 -0.32570 0.00250 0.00000 0.04105 0.04185 -0.28385 Item Value Threshold Converged? Maximum Force 0.009920 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.120616 0.001800 NO RMS Displacement 0.043886 0.001200 NO Predicted change in Energy=-2.171571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.506473 0.339626 1.140578 2 6 0 -1.994362 0.570006 -0.132923 3 6 0 -0.922802 -0.124319 -0.634837 4 6 0 0.710795 0.446392 0.737177 5 6 0 0.085658 1.294502 1.614794 6 6 0 -0.948463 0.881526 2.448364 7 1 0 -3.326372 0.939635 1.489493 8 1 0 -2.253168 1.500300 -0.608363 9 1 0 0.193572 2.352382 1.448842 10 1 0 -0.900194 -0.110565 2.861261 11 1 0 -1.419532 1.602171 3.090783 12 1 0 -2.513940 -0.671540 1.507581 13 1 0 -0.507615 0.149966 -1.586868 14 1 0 -0.781655 -1.153646 -0.361402 15 1 0 0.841756 -0.587044 0.999915 16 1 0 1.441186 0.832849 0.050815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391811 0.000000 3 C 2.423914 1.371949 0.000000 4 C 3.244217 2.844332 2.208341 0.000000 5 C 2.802822 2.811741 2.844447 1.371240 0.000000 6 C 2.105078 2.802497 3.243225 2.422940 1.390969 7 H 1.074238 2.131457 3.379633 4.136180 3.432721 8 H 2.114267 1.076323 2.099991 3.421444 3.233402 9 H 3.381784 3.235104 3.423748 2.099234 1.076241 10 H 2.396572 3.259681 3.496198 2.723457 2.121273 11 H 2.564909 3.433376 4.136151 3.378399 2.130446 12 H 1.075734 2.121945 2.724174 3.498887 3.261092 13 H 3.386793 2.121510 1.074233 2.640753 3.451460 14 H 2.731447 2.119867 1.074338 2.448347 3.263588 15 H 3.476944 3.265831 2.449529 1.074324 2.118956 16 H 4.124908 3.450484 2.640971 1.074203 2.120521 6 7 8 9 10 6 C 0.000000 7 H 2.564617 0.000000 8 H 3.380639 2.422212 0.000000 9 H 2.113459 3.793088 3.308274 0.000000 10 H 1.075666 2.978424 4.057551 3.042591 0.000000 11 H 1.074215 2.576649 3.793285 2.420928 1.804399 12 H 2.397457 1.804510 3.043372 4.059332 2.179752 13 H 4.124636 4.246523 2.414090 3.815473 4.473013 14 H 3.473404 3.779314 3.044629 4.064515 3.389340 15 H 2.731224 4.465840 4.064741 3.043337 2.593459 16 H 3.385415 4.981045 3.811596 2.412468 3.777658 11 12 13 14 15 11 H 0.000000 12 H 2.978928 0.000000 13 H 4.982059 3.778336 0.000000 14 H 4.463070 2.593518 1.810046 0.000000 15 H 3.778599 3.394932 3.009225 2.193100 0.000000 16 H 4.244640 4.475308 2.635558 3.009503 1.810029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054433 1.212141 -0.171910 2 6 0 1.405916 -0.005180 0.404047 3 6 0 1.102522 -1.211294 -0.175166 4 6 0 -1.105816 -1.208244 -0.173933 5 6 0 -1.405822 -0.001149 0.403316 6 6 0 -1.050645 1.214067 -0.172785 7 1 0 1.290652 2.122402 0.347330 8 1 0 1.652919 -0.002773 1.451642 9 1 0 -1.655350 0.002917 1.450223 10 1 0 -1.086974 1.295806 -1.244726 11 1 0 -1.285995 2.125135 0.345387 12 1 0 1.092777 1.294510 -1.243800 13 1 0 1.315025 -2.124051 0.349899 14 1 0 1.093524 -1.299007 -1.245879 15 1 0 -1.099575 -1.297623 -1.244515 16 1 0 -1.320526 -2.119357 0.353025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5237109 3.6944920 2.3413318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9224856937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001619 0.000014 0.000783 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603389475 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007944303 -0.000592503 0.011413867 2 6 0.004114264 -0.000157026 -0.007676809 3 6 -0.011592213 -0.001578651 -0.003931353 4 6 0.005786498 0.003924438 0.009924169 5 6 0.006937449 0.001458462 -0.005452348 6 6 -0.011523720 -0.007405185 -0.003944665 7 1 0.000036310 0.000185888 -0.000013689 8 1 0.002239990 0.001505901 0.001420856 9 1 -0.002198102 0.000090817 -0.002311939 10 1 0.000392864 0.000761087 0.000511544 11 1 -0.000136334 0.000131164 -0.000075134 12 1 -0.000774853 0.000416038 -0.000501675 13 1 0.000459022 0.000215229 0.000634700 14 1 0.001628598 0.001422592 0.002020686 15 1 -0.002673954 -0.000138449 -0.001657638 16 1 -0.000640124 -0.000239802 -0.000360572 ------------------------------------------------------------------- Cartesian Forces: Max 0.011592213 RMS 0.004315724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010381041 RMS 0.001873404 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24871 -0.00667 0.00466 0.01172 0.01435 Eigenvalues --- 0.02652 0.03632 0.03996 0.04889 0.05701 Eigenvalues --- 0.06139 0.06144 0.06304 0.06929 0.07455 Eigenvalues --- 0.07653 0.07983 0.08283 0.08519 0.08653 Eigenvalues --- 0.09861 0.10128 0.15206 0.15238 0.15902 Eigenvalues --- 0.16364 0.19294 0.28620 0.33742 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34444 0.34462 0.34598 0.34940 0.35422 Eigenvalues --- 0.39901 0.490581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 D42 1 0.72510 -0.36269 0.18775 0.18462 -0.13844 D4 D3 D39 R5 R10 1 0.13822 0.13737 -0.13653 -0.12919 -0.12830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08566 0.18775 0.01200 -0.24871 2 R2 -0.46132 -0.36269 -0.00572 -0.00667 3 R3 0.00347 0.00531 0.00000 0.00466 4 R4 0.00236 0.00688 -0.00001 0.01172 5 R5 -0.09268 -0.12919 -0.00002 0.01435 6 R6 -0.00084 -0.03224 -0.00127 0.02652 7 R7 0.67412 0.72510 -0.00006 0.03632 8 R8 -0.00554 0.00176 0.00305 0.03996 9 R9 -0.00434 0.00000 0.00001 0.04889 10 R10 -0.08552 -0.12830 0.00085 0.05701 11 R11 -0.00434 0.00000 -0.00003 0.06139 12 R12 -0.00554 0.00171 -0.00009 0.06144 13 R13 0.08539 0.18462 0.00009 0.06304 14 R14 -0.00085 -0.03233 -0.00166 0.06929 15 R15 0.00235 0.00675 0.00101 0.07455 16 R16 0.00347 0.00524 0.00009 0.07653 17 A1 0.12403 0.06182 -0.00013 0.07983 18 A2 -0.04725 -0.02232 0.00000 0.08283 19 A3 -0.00992 -0.00314 0.00106 0.08519 20 A4 0.04379 0.02997 -0.00001 0.08653 21 A5 -0.01851 -0.02477 0.00109 0.09861 22 A6 -0.03179 -0.01510 -0.00181 0.10128 23 A7 0.00403 0.07477 -0.00016 0.15206 24 A8 -0.00303 -0.02293 -0.00059 0.15238 25 A9 -0.00873 -0.04929 0.00009 0.15902 26 A10 -0.08371 -0.12323 -0.00201 0.16364 27 A11 0.03077 0.03762 -0.00003 0.19294 28 A12 0.00773 0.01637 -0.00786 0.28620 29 A13 -0.03703 -0.00646 0.00115 0.33742 30 A14 -0.01488 -0.02148 0.00055 0.34434 31 A15 0.02687 0.01916 0.00000 0.34436 32 A16 -0.08365 -0.12216 -0.00002 0.34436 33 A17 -0.01597 -0.02213 0.00000 0.34441 34 A18 -0.03791 -0.00636 0.00000 0.34441 35 A19 0.00825 0.01739 -0.00028 0.34442 36 A20 0.03185 0.03671 -0.00115 0.34444 37 A21 0.02640 0.01914 -0.00063 0.34462 38 A22 0.00374 0.07444 0.00008 0.34598 39 A23 -0.00967 -0.04939 0.00333 0.34940 40 A24 -0.00261 -0.02282 -0.00177 0.35422 41 A25 0.12355 0.06248 0.00360 0.39901 42 A26 -0.01857 -0.02413 0.00380 0.49058 43 A27 0.04405 0.02986 0.000001000.00000 44 A28 -0.01024 -0.00387 0.000001000.00000 45 A29 -0.04685 -0.02269 0.000001000.00000 46 A30 -0.03179 -0.01469 0.000001000.00000 47 D1 0.00698 0.06671 0.000001000.00000 48 D2 0.03626 0.06756 0.000001000.00000 49 D3 0.12682 0.13737 0.000001000.00000 50 D4 0.15610 0.13822 0.000001000.00000 51 D5 -0.04056 0.06086 0.000001000.00000 52 D6 -0.01128 0.06171 0.000001000.00000 53 D7 -0.00039 -0.00014 0.000001000.00000 54 D8 -0.00707 -0.00014 0.000001000.00000 55 D9 0.02441 0.01716 0.000001000.00000 56 D10 -0.02465 -0.01751 0.000001000.00000 57 D11 -0.03133 -0.01751 0.000001000.00000 58 D12 0.00014 -0.00021 0.000001000.00000 59 D13 0.00681 0.00034 0.000001000.00000 60 D14 0.00013 0.00034 0.000001000.00000 61 D15 0.03160 0.01765 0.000001000.00000 62 D16 0.09523 0.02352 0.000001000.00000 63 D17 0.18574 0.10063 0.000001000.00000 64 D18 0.02963 -0.07108 0.000001000.00000 65 D19 0.06686 0.02732 0.000001000.00000 66 D20 0.15737 0.10442 0.000001000.00000 67 D21 0.00126 -0.06728 0.000001000.00000 68 D22 0.00038 -0.00061 0.000001000.00000 69 D23 -0.00564 -0.00357 0.000001000.00000 70 D24 0.01450 0.01057 0.000001000.00000 71 D25 -0.01452 -0.01119 0.000001000.00000 72 D26 -0.02054 -0.01415 0.000001000.00000 73 D27 -0.00040 0.00000 0.000001000.00000 74 D28 0.00650 0.00314 0.000001000.00000 75 D29 0.00048 0.00018 0.000001000.00000 76 D30 0.02062 0.01432 0.000001000.00000 77 D31 -0.09689 -0.02269 0.000001000.00000 78 D32 -0.06550 -0.02543 0.000001000.00000 79 D33 -0.03019 0.07170 0.000001000.00000 80 D34 0.00120 0.06897 0.000001000.00000 81 D35 -0.18791 -0.09929 0.000001000.00000 82 D36 -0.15651 -0.10202 0.000001000.00000 83 D37 -0.00347 -0.06572 0.000001000.00000 84 D38 0.04361 -0.05899 0.000001000.00000 85 D39 -0.12350 -0.13653 0.000001000.00000 86 D40 -0.03600 -0.06764 0.000001000.00000 87 D41 0.01109 -0.06091 0.000001000.00000 88 D42 -0.15602 -0.13844 0.000001000.00000 RFO step: Lambda0=5.772052782D-04 Lambda=-1.01361387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.04343724 RMS(Int)= 0.00262936 Iteration 2 RMS(Cart)= 0.00313791 RMS(Int)= 0.00091979 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00091978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63014 0.00477 0.00000 0.02081 0.02075 2.65090 R2 3.97802 -0.01038 0.00000 -0.21675 -0.21692 3.76110 R3 2.03001 0.00007 0.00000 0.00035 0.00035 2.03036 R4 2.03284 -0.00056 0.00000 -0.00054 -0.00054 2.03230 R5 2.59261 -0.00585 0.00000 -0.03787 -0.03781 2.55480 R6 2.03396 0.00014 0.00000 0.00440 0.00440 2.03836 R7 4.17316 0.00492 0.00000 -0.04828 -0.04811 4.12504 R8 2.03001 -0.00033 0.00000 -0.00054 -0.00054 2.02947 R9 2.03020 -0.00063 0.00000 -0.00261 -0.00261 2.02760 R10 2.59127 -0.00510 0.00000 -0.03499 -0.03497 2.55630 R11 2.03018 -0.00060 0.00000 -0.00246 -0.00246 2.02771 R12 2.02995 -0.00029 0.00000 -0.00038 -0.00038 2.02957 R13 2.62855 0.00548 0.00000 0.02376 0.02371 2.65226 R14 2.03380 0.00023 0.00000 0.00472 0.00472 2.03853 R15 2.03271 -0.00049 0.00000 -0.00030 -0.00030 2.03242 R16 2.02997 0.00010 0.00000 0.00049 0.00049 2.03046 A1 1.82710 0.00117 0.00000 0.04384 0.04369 1.87080 A2 2.07781 -0.00030 0.00000 -0.03245 -0.03306 2.04475 A3 2.06044 -0.00010 0.00000 -0.01782 -0.02234 2.03810 A4 1.79191 -0.00151 0.00000 -0.02788 -0.02706 1.76485 A5 1.60596 0.00113 0.00000 0.08843 0.08835 1.69431 A6 1.99206 -0.00004 0.00000 -0.00729 -0.00818 1.98388 A7 2.13928 -0.00177 0.00000 -0.01775 -0.01766 2.12162 A8 2.04741 0.00097 0.00000 -0.00539 -0.00544 2.04197 A9 2.05288 0.00064 0.00000 0.01875 0.01861 2.07149 A10 1.79229 -0.00089 0.00000 0.01636 0.01651 1.80880 A11 2.09079 0.00051 0.00000 0.00271 0.00175 2.09255 A12 2.08792 0.00031 0.00000 0.00558 0.00561 2.09353 A13 1.77085 -0.00054 0.00000 0.04093 0.04040 1.81125 A14 1.56309 -0.00084 0.00000 -0.05623 -0.05612 1.50697 A15 2.00360 0.00025 0.00000 -0.01065 -0.00987 1.99373 A16 1.79285 -0.00111 0.00000 0.01489 0.01500 1.80785 A17 1.56432 -0.00089 0.00000 -0.05707 -0.05694 1.50738 A18 1.77111 -0.00044 0.00000 0.04087 0.04035 1.81146 A19 2.08749 0.00042 0.00000 0.00620 0.00617 2.09366 A20 2.09025 0.00054 0.00000 0.00335 0.00246 2.09271 A21 2.00363 0.00020 0.00000 -0.01079 -0.01000 1.99363 A22 2.13987 -0.00187 0.00000 -0.01748 -0.01741 2.12246 A23 2.05279 0.00069 0.00000 0.01876 0.01862 2.07141 A24 2.04742 0.00101 0.00000 -0.00546 -0.00549 2.04193 A25 1.82800 0.00089 0.00000 0.04272 0.04257 1.87056 A26 1.60506 0.00121 0.00000 0.08749 0.08738 1.69244 A27 1.79227 -0.00141 0.00000 -0.02773 -0.02692 1.76535 A28 2.06066 -0.00005 0.00000 -0.01722 -0.02157 2.03908 A29 2.07743 -0.00024 0.00000 -0.03164 -0.03224 2.04518 A30 1.99200 -0.00008 0.00000 -0.00769 -0.00852 1.98348 D1 1.11751 0.00160 0.00000 -0.04659 -0.04678 1.07073 D2 -1.70333 0.00199 0.00000 -0.03447 -0.03485 -1.73818 D3 3.10520 0.00038 0.00000 -0.06733 -0.06788 3.03732 D4 0.28435 0.00078 0.00000 -0.05522 -0.05595 0.22841 D5 -0.63514 -0.00041 0.00000 -0.17122 -0.17018 -0.80532 D6 2.82720 -0.00001 0.00000 -0.15910 -0.15825 2.66896 D7 0.00076 0.00003 0.00000 0.00046 0.00044 0.00120 D8 -2.08880 -0.00048 0.00000 -0.01775 -0.02032 -2.10912 D9 2.18235 -0.00051 0.00000 -0.02900 -0.03014 2.15222 D10 -2.18070 0.00056 0.00000 0.03039 0.03151 -2.14919 D11 2.01293 0.00005 0.00000 0.01217 0.01075 2.02368 D12 0.00090 0.00001 0.00000 0.00093 0.00093 0.00183 D13 2.09021 0.00051 0.00000 0.01853 0.02112 2.11132 D14 0.00065 0.00001 0.00000 0.00031 0.00036 0.00101 D15 -2.01138 -0.00003 0.00000 -0.01093 -0.00946 -2.02084 D16 -1.10154 -0.00054 0.00000 0.05933 0.05927 -1.04227 D17 -3.04453 0.00052 0.00000 -0.00429 -0.00433 -3.04885 D18 0.58853 -0.00198 0.00000 0.00401 0.00408 0.59261 D19 1.71836 -0.00088 0.00000 0.04298 0.04285 1.76121 D20 -0.22463 0.00018 0.00000 -0.02064 -0.02075 -0.24538 D21 -2.87476 -0.00232 0.00000 -0.01235 -0.01234 -2.88710 D22 0.00160 -0.00004 0.00000 0.00091 0.00088 0.00248 D23 2.10177 0.00003 0.00000 -0.00555 -0.00556 2.09621 D24 -2.16978 0.00000 0.00000 -0.02561 -0.02637 -2.19615 D25 2.17324 -0.00005 0.00000 0.02729 0.02804 2.20128 D26 -2.00977 0.00001 0.00000 0.02083 0.02160 -1.98818 D27 0.00186 -0.00002 0.00000 0.00077 0.00079 0.00265 D28 -2.09863 -0.00003 0.00000 0.00755 0.00755 -2.09108 D29 0.00154 0.00003 0.00000 0.00109 0.00111 0.00265 D30 2.01317 0.00000 0.00000 -0.01897 -0.01970 1.99347 D31 1.09957 0.00050 0.00000 -0.06056 -0.06050 1.03907 D32 -1.72214 0.00092 0.00000 -0.04484 -0.04470 -1.76684 D33 -0.59216 0.00210 0.00000 -0.00355 -0.00360 -0.59576 D34 2.86931 0.00252 0.00000 0.01217 0.01219 2.88150 D35 3.04303 -0.00058 0.00000 0.00224 0.00228 3.04531 D36 0.22132 -0.00016 0.00000 0.01796 0.01808 0.23939 D37 -1.11790 -0.00152 0.00000 0.04637 0.04659 -1.07131 D38 0.63428 0.00043 0.00000 0.16947 0.16850 0.80278 D39 -3.10648 -0.00025 0.00000 0.06734 0.06788 -3.03860 D40 1.70473 -0.00199 0.00000 0.03487 0.03526 1.73999 D41 -2.82628 -0.00004 0.00000 0.15797 0.15717 -2.66911 D42 -0.28385 -0.00073 0.00000 0.05584 0.05655 -0.22730 Item Value Threshold Converged? Maximum Force 0.010381 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.146981 0.001800 NO RMS Displacement 0.044297 0.001200 NO Predicted change in Energy=-3.577580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454741 0.342659 1.170202 2 6 0 -1.991366 0.556494 -0.136469 3 6 0 -0.919564 -0.107322 -0.624661 4 6 0 0.696276 0.457155 0.730105 5 6 0 0.094180 1.283603 1.615744 6 6 0 -0.982368 0.854770 2.407582 7 1 0 -3.248593 0.977125 1.518965 8 1 0 -2.301755 1.467741 -0.623071 9 1 0 0.224357 2.348347 1.501482 10 1 0 -0.879453 -0.100710 2.890476 11 1 0 -1.469795 1.594584 3.015512 12 1 0 -2.547111 -0.679910 1.490208 13 1 0 -0.535430 0.137961 -1.597103 14 1 0 -0.730556 -1.118192 -0.318625 15 1 0 0.786165 -0.589370 0.949371 16 1 0 1.458144 0.837307 0.075492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402794 0.000000 3 C 2.404326 1.351941 0.000000 4 C 3.183662 2.825640 2.182879 0.000000 5 C 2.753339 2.819298 2.825201 1.352735 0.000000 6 C 1.990288 2.753042 3.181833 2.406216 1.403518 7 H 1.074423 2.120852 3.345973 4.056435 3.358188 8 H 2.122509 1.078654 2.095538 3.441012 3.284312 9 H 3.363049 3.286799 3.443740 2.096268 1.078741 10 H 2.374331 3.290997 3.515372 2.731545 2.118779 11 H 2.437745 3.359263 4.055872 3.347939 2.121810 12 H 1.075446 2.117458 2.729366 3.519976 3.293563 13 H 3.373964 2.104370 1.073949 2.652335 3.468615 14 H 2.706197 2.104138 1.072958 2.370106 3.192270 15 H 3.379484 3.194798 2.370539 1.073020 2.104976 16 H 4.093132 3.467406 2.652551 1.074000 2.105220 6 7 8 9 10 6 C 0.000000 7 H 2.437290 0.000000 8 H 3.361752 2.392807 0.000000 9 H 2.123200 3.733891 3.416202 0.000000 10 H 1.075509 2.942039 4.102194 3.024167 0.000000 11 H 1.074472 2.405209 3.734640 2.393867 1.799489 12 H 2.375971 1.799630 3.023004 4.105059 2.253287 13 H 4.092807 4.216080 2.415980 3.881277 4.507070 14 H 3.374640 3.756009 3.041119 4.030079 3.369832 15 H 2.709175 4.365503 4.029831 3.041486 2.604027 16 H 3.375655 4.925092 3.875858 2.416385 3.777349 11 12 13 14 15 11 H 0.000000 12 H 2.942870 0.000000 13 H 4.926561 3.774555 0.000000 14 H 4.361433 2.600739 1.802914 0.000000 15 H 3.758716 3.378081 2.959756 2.046438 0.000000 16 H 4.217820 4.510591 2.694623 2.961369 1.802950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998886 1.201709 -0.172260 2 6 0 1.409434 -0.014160 0.394259 3 6 0 1.087910 -1.200964 -0.167757 4 6 0 -1.094964 -1.196511 -0.166346 5 6 0 -1.409852 -0.006046 0.393592 6 6 0 -0.991393 1.207462 -0.173992 7 1 0 1.208186 2.097095 0.383494 8 1 0 1.706262 0.004260 1.431104 9 1 0 -1.709920 0.015653 1.429532 10 1 0 -1.120658 1.316715 -1.236100 11 1 0 -1.197007 2.105016 0.379732 12 1 0 1.132621 1.311238 -1.233722 13 1 0 1.342119 -2.116551 0.332687 14 1 0 1.018603 -1.287000 -1.235012 15 1 0 -1.027835 -1.285656 -1.233547 16 1 0 -1.352492 -2.109719 0.336850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974778 3.7979146 2.3928802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8448314364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001325 0.000079 0.000719 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.605253188 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010643006 0.003595889 0.026468423 2 6 0.003463756 0.007524452 -0.011730259 3 6 -0.020110199 -0.012212755 -0.021698967 4 6 0.025934978 0.004509317 0.017954646 5 6 0.007726400 0.008419333 -0.008168292 6 6 -0.026277376 -0.009505610 -0.005353666 7 1 -0.003776169 -0.002484135 -0.000871774 8 1 0.004458118 0.000445254 0.001414151 9 1 -0.002062738 -0.001823982 -0.004039774 10 1 -0.001461663 -0.000927930 0.000476161 11 1 0.002154277 -0.000415424 0.003976158 12 1 0.000111550 -0.000397201 0.001953425 13 1 0.002727861 0.001637184 0.000881012 14 1 0.000658680 0.001279686 0.002037078 15 1 -0.002542533 0.000225872 -0.000634232 16 1 -0.001647947 0.000130050 -0.002664091 ------------------------------------------------------------------- Cartesian Forces: Max 0.026468423 RMS 0.009363522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019200638 RMS 0.004155378 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24556 0.00465 0.00981 0.01121 0.01429 Eigenvalues --- 0.02681 0.03690 0.03895 0.04955 0.05782 Eigenvalues --- 0.05837 0.06313 0.06454 0.06951 0.07428 Eigenvalues --- 0.07795 0.07983 0.08349 0.08564 0.08818 Eigenvalues --- 0.10095 0.10236 0.15118 0.15157 0.16366 Eigenvalues --- 0.16458 0.19456 0.28578 0.33713 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34442 Eigenvalues --- 0.34445 0.34465 0.34598 0.35000 0.35426 Eigenvalues --- 0.39785 0.494971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.69782 -0.45826 0.19400 0.19192 -0.14256 R10 A10 A16 D4 D42 1 -0.14075 -0.11499 -0.11440 0.10801 -0.10801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08648 0.19400 0.03272 -0.24556 2 R2 -0.46258 -0.45826 0.00000 0.00465 3 R3 0.00374 0.00544 0.00193 0.00981 4 R4 0.00259 0.00690 -0.00011 0.01121 5 R5 -0.09186 -0.14256 0.00005 0.01429 6 R6 -0.00053 -0.02990 0.00077 0.02681 7 R7 0.67984 0.69782 -0.00002 0.03690 8 R8 -0.00528 0.00168 0.00145 0.03895 9 R9 -0.00412 -0.00091 0.00006 0.04955 10 R10 -0.08479 -0.14075 0.00168 0.05782 11 R11 -0.00412 -0.00086 0.00020 0.05837 12 R12 -0.00528 0.00167 0.00003 0.06313 13 R13 0.08630 0.19192 0.00013 0.06454 14 R14 -0.00053 -0.02989 -0.00061 0.06951 15 R15 0.00259 0.00685 -0.00177 0.07428 16 R16 0.00374 0.00542 -0.00012 0.07795 17 A1 0.12249 0.07993 -0.00191 0.07983 18 A2 -0.04927 -0.03793 -0.00011 0.08349 19 A3 -0.02031 -0.01958 0.00077 0.08564 20 A4 0.04641 0.02024 -0.00004 0.08818 21 A5 -0.01490 0.01623 -0.00114 0.10095 22 A6 -0.03742 -0.02218 0.00006 0.10236 23 A7 0.00235 0.06509 -0.00010 0.15118 24 A8 -0.00183 -0.02453 -0.00023 0.15157 25 A9 -0.00795 -0.04003 0.00093 0.16366 26 A10 -0.08670 -0.11499 0.00289 0.16458 27 A11 0.03460 0.04119 -0.00003 0.19456 28 A12 0.00531 0.01610 0.00269 0.28578 29 A13 -0.03436 0.01362 -0.00068 0.33713 30 A14 -0.01328 -0.04654 0.00044 0.34434 31 A15 0.02592 0.01434 0.00000 0.34436 32 A16 -0.08662 -0.11440 0.00002 0.34436 33 A17 -0.01434 -0.04748 0.00001 0.34441 34 A18 -0.03526 0.01367 0.00000 0.34441 35 A19 0.00566 0.01716 -0.00094 0.34442 36 A20 0.03557 0.04040 0.00025 0.34445 37 A21 0.02535 0.01420 0.00066 0.34465 38 A22 0.00207 0.06501 0.00004 0.34598 39 A23 -0.00888 -0.04017 0.00287 0.35000 40 A24 -0.00144 -0.02452 0.00181 0.35426 41 A25 0.12198 0.08021 0.00744 0.39785 42 A26 -0.01501 0.01633 0.01858 0.49497 43 A27 0.04660 0.02015 0.000001000.00000 44 A28 -0.02041 -0.01989 0.000001000.00000 45 A29 -0.04878 -0.03796 0.000001000.00000 46 A30 -0.03733 -0.02188 0.000001000.00000 47 D1 0.01184 0.04209 0.000001000.00000 48 D2 0.03827 0.04877 0.000001000.00000 49 D3 0.12675 0.10134 0.000001000.00000 50 D4 0.15318 0.10801 0.000001000.00000 51 D5 -0.03691 -0.01831 0.000001000.00000 52 D6 -0.01048 -0.01163 0.000001000.00000 53 D7 -0.00041 0.00009 0.000001000.00000 54 D8 -0.01147 -0.01145 0.000001000.00000 55 D9 0.02094 0.00222 0.000001000.00000 56 D10 -0.02121 -0.00193 0.000001000.00000 57 D11 -0.03228 -0.01347 0.000001000.00000 58 D12 0.00014 0.00020 0.000001000.00000 59 D13 0.01123 0.01202 0.000001000.00000 60 D14 0.00017 0.00048 0.000001000.00000 61 D15 0.03258 0.01415 0.000001000.00000 62 D16 0.09006 0.05093 0.000001000.00000 63 D17 0.18001 0.09747 0.000001000.00000 64 D18 0.02437 -0.06801 0.000001000.00000 65 D19 0.06437 0.04745 0.000001000.00000 66 D20 0.15431 0.09398 0.000001000.00000 67 D21 -0.00132 -0.07150 0.000001000.00000 68 D22 0.00038 -0.00022 0.000001000.00000 69 D23 -0.00297 -0.00158 0.000001000.00000 70 D24 0.01829 0.00218 0.000001000.00000 71 D25 -0.01830 -0.00205 0.000001000.00000 72 D26 -0.02166 -0.00341 0.000001000.00000 73 D27 -0.00040 0.00035 0.000001000.00000 74 D28 0.00386 0.00209 0.000001000.00000 75 D29 0.00050 0.00073 0.000001000.00000 76 D30 0.02177 0.00449 0.000001000.00000 77 D31 -0.09164 -0.05062 0.000001000.00000 78 D32 -0.06302 -0.04646 0.000001000.00000 79 D33 -0.02482 0.06882 0.000001000.00000 80 D34 0.00380 0.07297 0.000001000.00000 81 D35 -0.18215 -0.09709 0.000001000.00000 82 D36 -0.15353 -0.09293 0.000001000.00000 83 D37 -0.00842 -0.04130 0.000001000.00000 84 D38 0.03988 0.01931 0.000001000.00000 85 D39 -0.12360 -0.10067 0.000001000.00000 86 D40 -0.03796 -0.04863 0.000001000.00000 87 D41 0.01033 0.01197 0.000001000.00000 88 D42 -0.15314 -0.10801 0.000001000.00000 RFO step: Lambda0=4.284080369D-03 Lambda=-1.51773811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02190234 RMS(Int)= 0.00043894 Iteration 2 RMS(Cart)= 0.00045037 RMS(Int)= 0.00021569 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65090 0.01825 0.00000 -0.00995 -0.00996 2.64094 R2 3.76110 -0.01673 0.00000 0.11627 0.11624 3.87734 R3 2.03036 0.00104 0.00000 0.00066 0.00066 2.03102 R4 2.03230 0.00095 0.00000 -0.00033 -0.00033 2.03197 R5 2.55480 0.00251 0.00000 0.03332 0.03333 2.58813 R6 2.03836 -0.00154 0.00000 -0.00099 -0.00099 2.03737 R7 4.12504 0.01920 0.00000 -0.05873 -0.05869 4.06635 R8 2.02947 0.00055 0.00000 0.00051 0.00051 2.02998 R9 2.02760 -0.00051 0.00000 -0.00050 -0.00050 2.02710 R10 2.55630 0.00172 0.00000 0.03127 0.03128 2.58758 R11 2.02771 -0.00056 0.00000 -0.00062 -0.00062 2.02710 R12 2.02957 0.00050 0.00000 0.00042 0.00042 2.02998 R13 2.65226 0.01755 0.00000 -0.01103 -0.01103 2.64123 R14 2.03853 -0.00162 0.00000 -0.00114 -0.00114 2.03738 R15 2.03242 0.00090 0.00000 -0.00042 -0.00042 2.03199 R16 2.03046 0.00099 0.00000 0.00056 0.00056 2.03101 A1 1.87080 0.00108 0.00000 -0.02707 -0.02707 1.84372 A2 2.04475 -0.00067 0.00000 0.01275 0.01235 2.05710 A3 2.03810 0.00058 0.00000 0.02118 0.02029 2.05839 A4 1.76485 0.00014 0.00000 -0.00143 -0.00118 1.76368 A5 1.69431 0.00041 0.00000 -0.02953 -0.02930 1.66501 A6 1.98388 -0.00106 0.00000 0.00494 0.00439 1.98827 A7 2.12162 0.00211 0.00000 0.00079 0.00071 2.12233 A8 2.04197 0.00000 0.00000 0.00421 0.00424 2.04621 A9 2.07149 -0.00197 0.00000 -0.00684 -0.00682 2.06467 A10 1.80880 -0.00426 0.00000 0.00319 0.00314 1.81194 A11 2.09255 0.00206 0.00000 -0.00094 -0.00100 2.09155 A12 2.09353 -0.00026 0.00000 -0.01053 -0.01079 2.08274 A13 1.81125 -0.00050 0.00000 -0.01237 -0.01233 1.79892 A14 1.50697 0.00057 0.00000 0.03322 0.03335 1.54031 A15 1.99373 0.00023 0.00000 0.00052 0.00053 1.99426 A16 1.80785 -0.00392 0.00000 0.00373 0.00367 1.81152 A17 1.50738 0.00044 0.00000 0.03290 0.03303 1.54041 A18 1.81146 -0.00059 0.00000 -0.01219 -0.01215 1.79931 A19 2.09366 -0.00025 0.00000 -0.01050 -0.01077 2.08289 A20 2.09271 0.00193 0.00000 -0.00130 -0.00135 2.09136 A21 1.99363 0.00028 0.00000 0.00066 0.00067 1.99430 A22 2.12246 0.00217 0.00000 0.00055 0.00048 2.12294 A23 2.07141 -0.00201 0.00000 -0.00687 -0.00686 2.06454 A24 2.04193 -0.00003 0.00000 0.00422 0.00425 2.04618 A25 1.87056 0.00130 0.00000 -0.02677 -0.02677 1.84379 A26 1.69244 0.00051 0.00000 -0.02817 -0.02796 1.66448 A27 1.76535 0.00002 0.00000 -0.00186 -0.00162 1.76373 A28 2.03908 0.00045 0.00000 0.02049 0.01966 2.05874 A29 2.04518 -0.00073 0.00000 0.01231 0.01191 2.05709 A30 1.98348 -0.00099 0.00000 0.00522 0.00469 1.98817 D1 1.07073 0.00302 0.00000 0.01789 0.01770 1.08843 D2 -1.73818 0.00295 0.00000 0.02532 0.02517 -1.71301 D3 3.03732 0.00357 0.00000 0.00457 0.00429 3.04161 D4 0.22841 0.00350 0.00000 0.01199 0.01176 0.24017 D5 -0.80532 0.00156 0.00000 0.06064 0.06094 -0.74437 D6 2.66896 0.00150 0.00000 0.06807 0.06841 2.73737 D7 0.00120 0.00000 0.00000 -0.00012 -0.00013 0.00107 D8 -2.10912 -0.00114 0.00000 -0.00162 -0.00195 -2.11107 D9 2.15222 -0.00025 0.00000 0.00119 0.00105 2.15327 D10 -2.14919 0.00022 0.00000 -0.00204 -0.00190 -2.15110 D11 2.02368 -0.00092 0.00000 -0.00353 -0.00373 2.01995 D12 0.00183 -0.00004 0.00000 -0.00073 -0.00072 0.00111 D13 2.11132 0.00118 0.00000 0.00136 0.00170 2.11302 D14 0.00101 0.00004 0.00000 -0.00014 -0.00013 0.00088 D15 -2.02084 0.00092 0.00000 0.00267 0.00288 -2.01796 D16 -1.04227 -0.00048 0.00000 -0.03191 -0.03188 -1.07414 D17 -3.04885 0.00224 0.00000 -0.01806 -0.01803 -3.06688 D18 0.59261 -0.00240 0.00000 0.00649 0.00641 0.59902 D19 1.76121 -0.00003 0.00000 -0.03740 -0.03737 1.72384 D20 -0.24538 0.00268 0.00000 -0.02355 -0.02352 -0.26890 D21 -2.88710 -0.00195 0.00000 0.00101 0.00092 -2.88618 D22 0.00248 -0.00001 0.00000 -0.00081 -0.00081 0.00167 D23 2.09621 -0.00041 0.00000 -0.00342 -0.00323 2.09297 D24 -2.19615 -0.00004 0.00000 0.00468 0.00473 -2.19142 D25 2.20128 0.00005 0.00000 -0.00626 -0.00630 2.19498 D26 -1.98818 -0.00035 0.00000 -0.00886 -0.00872 -1.99690 D27 0.00265 0.00002 0.00000 -0.00076 -0.00076 0.00189 D28 -2.09108 0.00041 0.00000 0.00176 0.00158 -2.08951 D29 0.00265 0.00000 0.00000 -0.00085 -0.00085 0.00180 D30 1.99347 0.00038 0.00000 0.00725 0.00712 2.00059 D31 1.03907 0.00059 0.00000 0.03333 0.03331 1.07238 D32 -1.76684 0.00014 0.00000 0.03978 0.03977 -1.72708 D33 -0.59576 0.00246 0.00000 -0.00502 -0.00493 -0.60069 D34 2.88150 0.00201 0.00000 0.00143 0.00153 2.88303 D35 3.04531 -0.00206 0.00000 0.01993 0.01990 3.06521 D36 0.23939 -0.00250 0.00000 0.02638 0.02635 0.26575 D37 -1.07131 -0.00310 0.00000 -0.01857 -0.01837 -1.08968 D38 0.80278 -0.00145 0.00000 -0.05983 -0.06011 0.74267 D39 -3.03860 -0.00362 0.00000 -0.00465 -0.00437 -3.04297 D40 1.73999 -0.00303 0.00000 -0.02694 -0.02679 1.71320 D41 -2.66911 -0.00138 0.00000 -0.06820 -0.06853 -2.73763 D42 -0.22730 -0.00355 0.00000 -0.01302 -0.01279 -0.24009 Item Value Threshold Converged? Maximum Force 0.019201 0.000450 NO RMS Force 0.004155 0.000300 NO Maximum Displacement 0.067262 0.001800 NO RMS Displacement 0.021884 0.001200 NO Predicted change in Energy= 1.393100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.480968 0.334544 1.155344 2 6 0 -1.989872 0.567953 -0.132063 3 6 0 -0.902960 -0.108206 -0.619077 4 6 0 0.689267 0.447804 0.717338 5 6 0 0.085526 1.291015 1.611450 6 6 0 -0.962723 0.862379 2.430567 7 1 0 -3.276751 0.963300 1.511052 8 1 0 -2.270027 1.494605 -0.606606 9 1 0 0.195200 2.353635 1.465888 10 1 0 -0.878397 -0.104994 2.892429 11 1 0 -1.453893 1.596299 3.043133 12 1 0 -2.546561 -0.684413 1.492438 13 1 0 -0.507128 0.141882 -1.585887 14 1 0 -0.745810 -1.128910 -0.329003 15 1 0 0.799386 -0.589980 0.965434 16 1 0 1.444100 0.825330 0.052773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397524 0.000000 3 C 2.415513 1.369581 0.000000 4 C 3.202353 2.813130 2.151822 0.000000 5 C 2.776646 2.805340 2.812503 1.369286 0.000000 6 C 2.051798 2.776472 3.200927 2.415801 1.397679 7 H 1.074772 2.124190 3.364589 4.077378 3.379702 8 H 2.120072 1.078128 2.106663 3.406764 3.241890 9 H 3.366755 3.242938 3.407887 2.106329 1.078136 10 H 2.403933 3.291776 3.511593 2.737549 2.125769 11 H 2.492118 3.380331 4.076842 3.364743 2.124317 12 H 1.075271 2.125401 2.737140 3.514723 3.293078 13 H 3.383417 2.119828 1.074220 2.613387 3.448871 14 H 2.712149 2.113249 1.072696 2.374932 3.211311 15 H 3.413434 3.213296 2.375029 1.072694 2.113073 16 H 4.106421 3.448561 2.613726 1.074220 2.119449 6 7 8 9 10 6 C 0.000000 7 H 2.492072 0.000000 8 H 3.366478 2.404215 0.000000 9 H 2.120197 3.740255 3.333242 0.000000 10 H 1.075285 2.966742 4.091283 3.038500 0.000000 11 H 1.074766 2.463893 3.741257 2.404322 1.802305 12 H 2.404412 1.802355 3.038187 4.092394 2.253547 13 H 4.105921 4.235159 2.428305 3.833855 4.500456 14 H 3.409914 3.764148 3.046823 4.029299 3.382840 15 H 2.713115 4.396052 4.029653 3.046369 2.600669 16 H 3.383501 4.942879 3.831116 2.427419 3.784593 11 12 13 14 15 11 H 0.000000 12 H 2.966517 0.000000 13 H 4.943634 3.783931 0.000000 14 H 4.393113 2.599601 1.803230 0.000000 15 H 3.764826 3.388512 2.958350 2.086539 0.000000 16 H 4.234975 4.503037 2.638105 2.959817 1.803250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029400 1.206473 -0.175236 2 6 0 1.402717 -0.010060 0.402479 3 6 0 1.072433 -1.208655 -0.172007 4 6 0 -1.079383 -1.203523 -0.170696 5 6 0 -1.402613 -0.002547 0.402125 6 6 0 -1.022391 1.211599 -0.176483 7 1 0 1.237337 2.107471 0.372576 8 1 0 1.665961 0.000303 1.447924 9 1 0 -1.667266 0.010333 1.447195 10 1 0 -1.122075 1.315293 -1.242104 11 1 0 -1.226546 2.114219 0.370071 12 1 0 1.131467 1.310592 -1.240576 13 1 0 1.313485 -2.126797 0.330842 14 1 0 1.038898 -1.287360 -1.241285 15 1 0 -1.047638 -1.284309 -1.239873 16 1 0 -1.324608 -2.119468 0.334138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476975 3.7873937 2.3833139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1235135231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 -0.000096 -0.000058 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724493. 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) = -231.602948320 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006835864 0.003369291 0.012380810 2 6 0.004059029 0.000189696 -0.007129618 3 6 -0.016996009 -0.004187101 -0.010955954 4 6 0.013310723 0.006174456 0.014297285 5 6 0.005959436 0.001098585 -0.005028690 6 6 -0.013218381 -0.003646558 -0.004621018 7 1 -0.002077715 -0.001744407 -0.000595774 8 1 0.003689394 0.000360551 0.001646463 9 1 -0.002091076 -0.001611740 -0.003171221 10 1 -0.001369920 -0.000931361 -0.001156060 11 1 0.001402759 -0.000523784 0.002317280 12 1 0.001568150 0.000092617 0.001360425 13 1 0.001612858 0.001469475 0.000907966 14 1 0.000059132 -0.000001519 0.001282476 15 1 -0.001231377 -0.000459425 0.000180928 16 1 -0.001512867 0.000351225 -0.001715300 ------------------------------------------------------------------- Cartesian Forces: Max 0.016996009 RMS 0.005529822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012174993 RMS 0.002335366 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09474 -0.00318 0.00468 0.01141 0.01443 Eigenvalues --- 0.02397 0.03728 0.04086 0.04980 0.05645 Eigenvalues --- 0.05902 0.06267 0.06451 0.06872 0.07431 Eigenvalues --- 0.07696 0.07923 0.08269 0.08583 0.08705 Eigenvalues --- 0.09899 0.10244 0.15086 0.15129 0.16192 Eigenvalues --- 0.16330 0.19365 0.29092 0.33709 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34443 Eigenvalues --- 0.34456 0.34466 0.34598 0.35037 0.35419 Eigenvalues --- 0.39858 0.491261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 A10 1 0.72615 -0.41163 0.17317 0.17236 -0.11794 A16 D34 D42 D4 R10 1 -0.11784 0.11255 -0.10969 0.10670 -0.10654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08499 0.17317 0.01912 -0.09474 2 R2 -0.46923 -0.41163 -0.00443 -0.00318 3 R3 0.00328 0.00389 0.00016 0.00468 4 R4 0.00212 0.00641 0.00017 0.01141 5 R5 -0.09379 -0.10287 -0.00008 0.01443 6 R6 -0.00091 -0.01866 -0.00005 0.02397 7 R7 0.66611 0.72615 0.00005 0.03728 8 R8 -0.00578 0.00087 -0.00312 0.04086 9 R9 -0.00468 -0.00699 0.00001 0.04980 10 R10 -0.08646 -0.10654 0.00229 0.05645 11 R11 -0.00468 -0.00704 0.00016 0.05902 12 R12 -0.00578 0.00078 -0.00006 0.06267 13 R13 0.08477 0.17236 0.00005 0.06451 14 R14 -0.00091 -0.01872 -0.00204 0.06872 15 R15 0.00212 0.00643 -0.00075 0.07431 16 R16 0.00328 0.00377 -0.00005 0.07696 17 A1 0.12716 0.07865 -0.00150 0.07923 18 A2 -0.04740 -0.05407 -0.00002 0.08269 19 A3 -0.01587 -0.00885 0.00064 0.08583 20 A4 0.04559 0.01852 0.00003 0.08705 21 A5 -0.01950 0.04628 -0.00013 0.09899 22 A6 -0.03468 -0.02586 -0.00013 0.10244 23 A7 0.00244 0.07500 -0.00008 0.15086 24 A8 -0.00295 -0.03555 -0.00052 0.15129 25 A9 -0.00897 -0.04134 0.00058 0.16192 26 A10 -0.07985 -0.11794 0.00274 0.16330 27 A11 0.03379 0.04496 -0.00012 0.19365 28 A12 0.00790 0.02207 -0.00511 0.29092 29 A13 -0.03582 0.03178 0.00028 0.33709 30 A14 -0.01896 -0.06990 0.00020 0.34433 31 A15 0.02727 0.01132 0.00001 0.34436 32 A16 -0.07974 -0.11784 0.00000 0.34436 33 A17 -0.02011 -0.07159 0.00001 0.34441 34 A18 -0.03674 0.03254 0.00000 0.34441 35 A19 0.00831 0.02342 0.00002 0.34443 36 A20 0.03481 0.04382 0.00065 0.34456 37 A21 0.02672 0.01158 -0.00030 0.34466 38 A22 0.00213 0.07484 -0.00001 0.34598 39 A23 -0.00993 -0.04208 -0.00132 0.35037 40 A24 -0.00256 -0.03534 -0.00054 0.35419 41 A25 0.12665 0.07946 0.00489 0.39858 42 A26 -0.01954 0.04758 0.00335 0.49126 43 A27 0.04583 0.01756 0.000001000.00000 44 A28 -0.01617 -0.00969 0.000001000.00000 45 A29 -0.04687 -0.05437 0.000001000.00000 46 A30 -0.03466 -0.02536 0.000001000.00000 47 D1 0.00020 0.04258 0.000001000.00000 48 D2 0.03316 0.05783 0.000001000.00000 49 D3 0.11925 0.09145 0.000001000.00000 50 D4 0.15221 0.10670 0.000001000.00000 51 D5 -0.04868 -0.05875 0.000001000.00000 52 D6 -0.01571 -0.04350 0.000001000.00000 53 D7 -0.00039 -0.00028 0.000001000.00000 54 D8 -0.01072 -0.03018 0.000001000.00000 55 D9 0.02130 -0.01980 0.000001000.00000 56 D10 -0.02157 0.01882 0.000001000.00000 57 D11 -0.03189 -0.01109 0.000001000.00000 58 D12 0.00012 -0.00071 0.000001000.00000 59 D13 0.01048 0.02985 0.000001000.00000 60 D14 0.00015 -0.00005 0.000001000.00000 61 D15 0.03217 0.01032 0.000001000.00000 62 D16 0.10216 0.05376 0.000001000.00000 63 D17 0.18878 0.07695 0.000001000.00000 64 D18 0.03495 -0.09208 0.000001000.00000 65 D19 0.07002 0.03976 0.000001000.00000 66 D20 0.15663 0.06295 0.000001000.00000 67 D21 0.00281 -0.10608 0.000001000.00000 68 D22 0.00038 -0.00171 0.000001000.00000 69 D23 -0.00479 -0.00893 0.000001000.00000 70 D24 0.01519 -0.01195 0.000001000.00000 71 D25 -0.01520 0.00943 0.000001000.00000 72 D26 -0.02037 0.00221 0.000001000.00000 73 D27 -0.00040 -0.00081 0.000001000.00000 74 D28 0.00570 0.00651 0.000001000.00000 75 D29 0.00053 -0.00070 0.000001000.00000 76 D30 0.02050 -0.00372 0.000001000.00000 77 D31 -0.10386 -0.05111 0.000001000.00000 78 D32 -0.06866 -0.03484 0.000001000.00000 79 D33 -0.03545 0.09628 0.000001000.00000 80 D34 -0.00025 0.11255 0.000001000.00000 81 D35 -0.19099 -0.07384 0.000001000.00000 82 D36 -0.15579 -0.05757 0.000001000.00000 83 D37 0.00332 -0.04396 0.000001000.00000 84 D38 0.05172 0.05913 0.000001000.00000 85 D39 -0.11595 -0.09203 0.000001000.00000 86 D40 -0.03293 -0.06162 0.000001000.00000 87 D41 0.01548 0.04146 0.000001000.00000 88 D42 -0.15219 -0.10969 0.000001000.00000 RFO step: Lambda0=3.714781517D-03 Lambda=-6.50422096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.05066843 RMS(Int)= 0.00408416 Iteration 2 RMS(Cart)= 0.00381881 RMS(Int)= 0.00119040 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00119023 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00119023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 0.00680 0.00000 -0.03968 -0.03974 2.60119 R2 3.87734 -0.01045 0.00000 0.19916 0.19888 4.07621 R3 2.03102 0.00032 0.00000 -0.00179 -0.00179 2.02924 R4 2.03197 0.00024 0.00000 -0.00429 -0.00429 2.02768 R5 2.58813 -0.00480 0.00000 0.00079 0.00087 2.58900 R6 2.03737 -0.00137 0.00000 -0.00978 -0.00978 2.02758 R7 4.06635 0.01217 0.00000 0.00384 0.00412 4.07048 R8 2.02998 0.00012 0.00000 -0.00117 -0.00117 2.02881 R9 2.02710 0.00036 0.00000 0.00465 0.00465 2.03175 R10 2.58758 -0.00450 0.00000 0.00531 0.00536 2.59294 R11 2.02710 0.00036 0.00000 0.00477 0.00477 2.03187 R12 2.02998 0.00012 0.00000 -0.00105 -0.00105 2.02893 R13 2.64123 0.00660 0.00000 -0.03921 -0.03927 2.60196 R14 2.03738 -0.00137 0.00000 -0.00960 -0.00960 2.02778 R15 2.03199 0.00023 0.00000 -0.00423 -0.00423 2.02776 R16 2.03101 0.00032 0.00000 -0.00167 -0.00167 2.02935 A1 1.84372 0.00111 0.00000 -0.04012 -0.04029 1.80344 A2 2.05710 -0.00016 0.00000 0.03149 0.02991 2.08701 A3 2.05839 0.00015 0.00000 0.03290 0.02717 2.08556 A4 1.76368 -0.00023 0.00000 0.00671 0.00780 1.77147 A5 1.66501 -0.00046 0.00000 -0.10363 -0.10298 1.56204 A6 1.98827 -0.00029 0.00000 0.01905 0.01620 2.00448 A7 2.12233 0.00053 0.00000 0.00426 0.00370 2.12604 A8 2.04621 0.00023 0.00000 0.00484 0.00445 2.05066 A9 2.06467 -0.00083 0.00000 -0.02389 -0.02405 2.04062 A10 1.81194 -0.00224 0.00000 -0.00648 -0.00635 1.80559 A11 2.09155 0.00103 0.00000 -0.00541 -0.00595 2.08559 A12 2.08274 -0.00019 0.00000 -0.01939 -0.02002 2.06272 A13 1.79892 -0.00058 0.00000 -0.02835 -0.02847 1.77045 A14 1.54031 0.00050 0.00000 0.07450 0.07466 1.61497 A15 1.99426 0.00036 0.00000 0.00722 0.00750 2.00176 A16 1.81152 -0.00222 0.00000 -0.00714 -0.00705 1.80447 A17 1.54041 0.00049 0.00000 0.07359 0.07375 1.61417 A18 1.79931 -0.00060 0.00000 -0.02876 -0.02887 1.77044 A19 2.08289 -0.00017 0.00000 -0.01900 -0.01956 2.06333 A20 2.09136 0.00102 0.00000 -0.00476 -0.00531 2.08605 A21 1.99430 0.00035 0.00000 0.00714 0.00745 2.00174 A22 2.12294 0.00049 0.00000 0.00260 0.00205 2.12499 A23 2.06454 -0.00082 0.00000 -0.02329 -0.02351 2.04104 A24 2.04618 0.00023 0.00000 0.00529 0.00482 2.05100 A25 1.84379 0.00109 0.00000 -0.04120 -0.04138 1.80241 A26 1.66448 -0.00044 0.00000 -0.10274 -0.10211 1.56237 A27 1.76373 -0.00020 0.00000 0.00653 0.00765 1.77138 A28 2.05874 0.00015 0.00000 0.03257 0.02682 2.08555 A29 2.05709 -0.00018 0.00000 0.03191 0.03030 2.08739 A30 1.98817 -0.00028 0.00000 0.01917 0.01633 2.00450 D1 1.08843 0.00176 0.00000 0.04119 0.04061 1.12904 D2 -1.71301 0.00219 0.00000 0.09451 0.09431 -1.61871 D3 3.04161 0.00214 0.00000 0.03835 0.03725 3.07886 D4 0.24017 0.00258 0.00000 0.09167 0.09095 0.33111 D5 -0.74437 0.00156 0.00000 0.17757 0.17862 -0.56575 D6 2.73737 0.00199 0.00000 0.23089 0.23232 2.96969 D7 0.00107 0.00002 0.00000 -0.00022 -0.00019 0.00088 D8 -2.11107 -0.00028 0.00000 0.01560 0.01309 -2.09798 D9 2.15327 0.00017 0.00000 0.02132 0.01982 2.17309 D10 -2.15110 -0.00015 0.00000 -0.02181 -0.02027 -2.17137 D11 2.01995 -0.00045 0.00000 -0.00600 -0.00699 2.01296 D12 0.00111 0.00000 0.00000 -0.00028 -0.00027 0.00084 D13 2.11302 0.00032 0.00000 -0.01575 -0.01323 2.09979 D14 0.00088 0.00002 0.00000 0.00006 0.00005 0.00093 D15 -2.01796 0.00047 0.00000 0.00578 0.00677 -2.01119 D16 -1.07414 -0.00007 0.00000 -0.05590 -0.05581 -1.12995 D17 -3.06688 0.00178 0.00000 -0.01233 -0.01246 -3.07934 D18 0.59902 -0.00085 0.00000 0.02278 0.02250 0.62152 D19 1.72384 -0.00030 0.00000 -0.10431 -0.10391 1.61993 D20 -0.26890 0.00154 0.00000 -0.06074 -0.06056 -0.32946 D21 -2.88618 -0.00109 0.00000 -0.02563 -0.02560 -2.91178 D22 0.00167 -0.00001 0.00000 -0.00229 -0.00228 -0.00061 D23 2.09297 -0.00029 0.00000 -0.00317 -0.00282 2.09016 D24 -2.19142 0.00015 0.00000 0.01988 0.01965 -2.17177 D25 2.19498 -0.00015 0.00000 -0.02469 -0.02446 2.17051 D26 -1.99690 -0.00043 0.00000 -0.02557 -0.02500 -2.02190 D27 0.00189 0.00000 0.00000 -0.00253 -0.00254 -0.00065 D28 -2.08951 0.00029 0.00000 -0.00134 -0.00169 -2.09120 D29 0.00180 0.00001 0.00000 -0.00222 -0.00223 -0.00043 D30 2.00059 0.00045 0.00000 0.02082 0.02023 2.02082 D31 1.07238 0.00011 0.00000 0.05902 0.05895 1.13133 D32 -1.72708 0.00038 0.00000 0.10963 0.10924 -1.61784 D33 -0.60069 0.00089 0.00000 -0.01832 -0.01804 -0.61874 D34 2.88303 0.00117 0.00000 0.03229 0.03225 2.91528 D35 3.06521 -0.00175 0.00000 0.01479 0.01492 3.08013 D36 0.26575 -0.00147 0.00000 0.06540 0.06521 0.33096 D37 -1.08968 -0.00170 0.00000 -0.04105 -0.04044 -1.13013 D38 0.74267 -0.00149 0.00000 -0.17720 -0.17823 0.56444 D39 -3.04297 -0.00210 0.00000 -0.03746 -0.03632 -3.07929 D40 1.71320 -0.00217 0.00000 -0.09648 -0.09629 1.61691 D41 -2.73763 -0.00196 0.00000 -0.23264 -0.23407 -2.97171 D42 -0.24009 -0.00256 0.00000 -0.09290 -0.09216 -0.33225 Item Value Threshold Converged? Maximum Force 0.012175 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.177234 0.001800 NO RMS Displacement 0.052149 0.001200 NO Predicted change in Energy=-1.503114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515499 0.323721 1.117272 2 6 0 -1.986986 0.579551 -0.127701 3 6 0 -0.908995 -0.114159 -0.611133 4 6 0 0.684991 0.440422 0.727292 5 6 0 0.076662 1.300015 1.606929 6 6 0 -0.920276 0.879652 2.458548 7 1 0 -3.323959 0.927747 1.484215 8 1 0 -2.176239 1.544286 -0.557462 9 1 0 0.120297 2.346355 1.373022 10 1 0 -0.902282 -0.123719 2.838478 11 1 0 -1.412484 1.593388 3.092220 12 1 0 -2.484536 -0.674602 1.509348 13 1 0 -0.491087 0.154535 -1.562855 14 1 0 -0.821443 -1.155937 -0.360150 15 1 0 0.841879 -0.577170 1.037112 16 1 0 1.418346 0.818157 0.040076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376493 0.000000 3 C 2.399996 1.370039 0.000000 4 C 3.226274 2.808885 2.154004 0.000000 5 C 2.812865 2.790457 2.809130 1.372125 0.000000 6 C 2.157039 2.813648 3.226567 2.401470 1.376897 7 H 1.073826 2.122971 3.362752 4.108783 3.423137 8 H 2.099907 1.072951 2.087876 3.325019 3.133660 9 H 3.332247 3.132795 3.324220 2.090078 1.073054 10 H 2.401088 3.235644 3.449631 2.700889 2.121806 11 H 2.594053 3.424296 4.109020 3.364762 2.123608 12 H 1.073002 2.121412 2.700531 3.449753 3.235487 13 H 3.363027 2.116133 1.073600 2.590302 3.417893 14 H 2.691095 2.103436 1.075155 2.449537 3.272261 15 H 3.477070 3.270668 2.448806 1.075218 2.105723 16 H 4.108522 3.417802 2.590329 1.073666 2.118333 6 7 8 9 10 6 C 0.000000 7 H 2.594095 0.000000 8 H 3.333991 2.421946 0.000000 9 H 2.100566 3.726621 3.105505 0.000000 10 H 1.073044 2.967176 3.992195 3.048687 0.000000 11 H 1.073884 2.585052 3.729063 2.423225 1.809184 12 H 2.400749 1.809084 3.047986 3.991231 2.138595 13 H 4.108732 4.231743 2.404570 3.714463 4.429248 14 H 3.478283 3.742460 3.027475 4.019552 3.362028 15 H 2.692211 4.451840 4.018990 3.029936 2.548065 16 H 3.364810 4.958528 3.715556 2.407710 3.755462 11 12 13 14 15 11 H 0.000000 12 H 2.966236 0.000000 13 H 4.958729 3.754962 0.000000 14 H 4.452749 2.548056 1.809135 0.000000 15 H 3.743921 3.361181 3.011979 2.248100 0.000000 16 H 4.234403 4.429400 2.579867 3.012288 1.809235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076311 1.202911 -0.175161 2 6 0 1.395177 -0.001234 0.410579 3 6 0 1.078992 -1.197081 -0.178474 4 6 0 -1.075008 -1.201387 -0.179042 5 6 0 -1.395278 -0.005034 0.411630 6 6 0 -1.080725 1.200073 -0.175412 7 1 0 1.289093 2.118063 0.344764 8 1 0 1.553616 -0.009326 1.471737 9 1 0 -1.551885 -0.013431 1.473161 10 1 0 -1.071662 1.280064 -1.245432 11 1 0 -1.295957 2.115163 0.343734 12 1 0 1.066930 1.283869 -1.245063 13 1 0 1.293620 -2.113672 0.337678 14 1 0 1.126886 -1.263475 -1.250508 15 1 0 -1.121210 -1.267513 -1.251230 16 1 0 -1.286241 -2.119222 0.336437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762763 3.7275332 2.3763524 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0733186242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000043 -0.000053 -0.002172 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602069067 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002416866 0.001027407 0.003237512 2 6 -0.003786121 0.006946263 0.004582097 3 6 0.009026463 -0.008543321 -0.004086035 4 6 0.005056632 -0.008237221 -0.005391363 5 6 -0.005759725 0.004434784 0.001374989 6 6 -0.002897187 0.000911778 0.002185967 7 1 0.000341721 0.000092006 0.000859909 8 1 -0.002789003 0.002154776 -0.001166128 9 1 0.000617365 0.003166832 0.001626078 10 1 0.002229309 0.000152555 0.001395303 11 1 -0.000823546 -0.000328959 -0.000207480 12 1 -0.001528757 -0.001201119 -0.001726761 13 1 0.001261803 0.000020645 0.000174396 14 1 0.002520680 0.000411923 0.000381399 15 1 -0.000696644 -0.000557575 -0.002188213 16 1 -0.000356124 -0.000450774 -0.001051670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009026463 RMS 0.003294212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014397510 RMS 0.002310692 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10862 0.00466 0.00795 0.01183 0.01518 Eigenvalues --- 0.01965 0.03671 0.03975 0.04893 0.05658 Eigenvalues --- 0.06130 0.06173 0.06234 0.06860 0.07521 Eigenvalues --- 0.07661 0.08087 0.08231 0.08599 0.08664 Eigenvalues --- 0.09649 0.10206 0.14837 0.14897 0.15810 Eigenvalues --- 0.16073 0.19184 0.29333 0.33755 0.34430 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34442 Eigenvalues --- 0.34448 0.34464 0.34598 0.35072 0.35380 Eigenvalues --- 0.40226 0.502961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.68054 -0.46497 0.16938 0.16929 -0.13208 R10 A16 A10 D5 D38 1 -0.13156 -0.10763 -0.10701 -0.10264 0.10234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08219 0.16929 -0.00398 -0.10862 2 R2 -0.46844 -0.46497 0.00000 0.00466 3 R3 0.00266 0.00369 -0.00021 0.00795 4 R4 0.00138 0.00579 0.00006 0.01183 5 R5 -0.09739 -0.13208 -0.00006 0.01518 6 R6 -0.00182 -0.02063 -0.00215 0.01965 7 R7 0.65186 0.68054 0.00010 0.03671 8 R8 -0.00642 0.00043 0.00265 0.03975 9 R9 -0.00507 -0.00549 0.00000 0.04893 10 R10 -0.08935 -0.13156 -0.00239 0.05658 11 R11 -0.00506 -0.00538 0.00012 0.06130 12 R12 -0.00642 0.00048 0.00010 0.06173 13 R13 0.08192 0.16938 -0.00012 0.06234 14 R14 -0.00181 -0.02047 0.00196 0.06860 15 R15 0.00139 0.00590 0.00133 0.07521 16 R16 0.00267 0.00370 -0.00004 0.07661 17 A1 0.13260 0.09204 -0.00303 0.08087 18 A2 -0.04313 -0.05619 0.00015 0.08231 19 A3 -0.00264 -0.00302 -0.00025 0.08599 20 A4 0.04168 0.00652 -0.00167 0.08664 21 A5 -0.02853 0.06559 0.00223 0.09649 22 A6 -0.02756 -0.01921 -0.00086 0.10206 23 A7 0.00302 0.06540 0.00006 0.14837 24 A8 -0.00514 -0.03404 -0.00174 0.14897 25 A9 -0.01186 -0.03521 0.00019 0.15810 26 A10 -0.07343 -0.10701 0.00054 0.16073 27 A11 0.03184 0.04335 0.00011 0.19184 28 A12 0.01149 0.02381 0.00941 0.29333 29 A13 -0.03863 0.04029 -0.00150 0.33755 30 A14 -0.02274 -0.07700 0.00002 0.34430 31 A15 0.03031 0.00966 0.00000 0.34436 32 A16 -0.07315 -0.10763 0.00001 0.34436 33 A17 -0.02415 -0.07864 0.00052 0.34440 34 A18 -0.03955 0.04118 0.00000 0.34441 35 A19 0.01191 0.02517 -0.00033 0.34442 36 A20 0.03276 0.04248 -0.00050 0.34448 37 A21 0.02972 0.00966 0.00001 0.34464 38 A22 0.00246 0.06480 0.00007 0.34598 39 A23 -0.01282 -0.03546 0.00440 0.35072 40 A24 -0.00483 -0.03381 0.00103 0.35380 41 A25 0.13195 0.09181 -0.00556 0.40226 42 A26 -0.02838 0.06659 0.01634 0.50296 43 A27 0.04184 0.00615 0.000001000.00000 44 A28 -0.00319 -0.00352 0.000001000.00000 45 A29 -0.04233 -0.05608 0.000001000.00000 46 A30 -0.02754 -0.01885 0.000001000.00000 47 D1 -0.00986 0.02965 0.000001000.00000 48 D2 0.03286 0.04954 0.000001000.00000 49 D3 0.11486 0.07567 0.000001000.00000 50 D4 0.15758 0.09556 0.000001000.00000 51 D5 -0.05460 -0.10264 0.000001000.00000 52 D6 -0.01188 -0.08275 0.000001000.00000 53 D7 -0.00046 0.00007 0.000001000.00000 54 D8 -0.00641 -0.02588 0.000001000.00000 55 D9 0.02443 -0.02182 0.000001000.00000 56 D10 -0.02482 0.02176 0.000001000.00000 57 D11 -0.03077 -0.00418 0.000001000.00000 58 D12 0.00007 -0.00013 0.000001000.00000 59 D13 0.00610 0.02639 0.000001000.00000 60 D14 0.00015 0.00044 0.000001000.00000 61 D15 0.03100 0.00450 0.000001000.00000 62 D16 0.11430 0.07104 0.000001000.00000 63 D17 0.19876 0.07525 0.000001000.00000 64 D18 0.04807 -0.07503 0.000001000.00000 65 D19 0.07322 0.05134 0.000001000.00000 66 D20 0.15768 0.05555 0.000001000.00000 67 D21 0.00699 -0.09473 0.000001000.00000 68 D22 0.00027 -0.00106 0.000001000.00000 69 D23 -0.00814 -0.01833 0.000001000.00000 70 D24 0.01078 -0.02169 0.000001000.00000 71 D25 -0.01108 0.02041 0.000001000.00000 72 D26 -0.01948 0.00313 0.000001000.00000 73 D27 -0.00057 -0.00023 0.000001000.00000 74 D28 0.00889 0.01733 0.000001000.00000 75 D29 0.00048 0.00005 0.000001000.00000 76 D30 0.01940 -0.00331 0.000001000.00000 77 D31 -0.11607 -0.06936 0.000001000.00000 78 D32 -0.07173 -0.04801 0.000001000.00000 79 D33 -0.04845 0.07859 0.000001000.00000 80 D34 -0.00411 0.09995 0.000001000.00000 81 D35 -0.20107 -0.07337 0.000001000.00000 82 D36 -0.15673 -0.05202 0.000001000.00000 83 D37 0.01340 -0.03081 0.000001000.00000 84 D38 0.05774 0.10234 0.000001000.00000 85 D39 -0.11146 -0.07630 0.000001000.00000 86 D40 -0.03288 -0.05247 0.000001000.00000 87 D41 0.01146 0.08068 0.000001000.00000 88 D42 -0.15774 -0.09796 0.000001000.00000 RFO step: Lambda0=1.457277219D-04 Lambda=-1.76270719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01813978 RMS(Int)= 0.00030337 Iteration 2 RMS(Cart)= 0.00026370 RMS(Int)= 0.00008571 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60119 0.00350 0.00000 0.01510 0.01510 2.61629 R2 4.07621 0.00029 0.00000 -0.03319 -0.03320 4.04301 R3 2.02924 0.00009 0.00000 0.00058 0.00058 2.02982 R4 2.02768 0.00044 0.00000 0.00164 0.00164 2.02932 R5 2.58900 0.01440 0.00000 0.02883 0.02883 2.61782 R6 2.02758 0.00290 0.00000 0.00683 0.00683 2.03441 R7 4.07048 -0.00387 0.00000 -0.01438 -0.01437 4.05610 R8 2.02881 0.00034 0.00000 0.00113 0.00113 2.02994 R9 2.03175 -0.00010 0.00000 -0.00049 -0.00049 2.03126 R10 2.59294 0.01234 0.00000 0.02236 0.02237 2.61531 R11 2.03187 -0.00020 0.00000 -0.00076 -0.00076 2.03110 R12 2.02893 0.00027 0.00000 0.00095 0.00095 2.02988 R13 2.60196 0.00312 0.00000 0.01404 0.01403 2.61599 R14 2.02778 0.00276 0.00000 0.00646 0.00646 2.03424 R15 2.02776 0.00039 0.00000 0.00150 0.00150 2.02926 R16 2.02935 0.00004 0.00000 0.00045 0.00045 2.02979 A1 1.80344 -0.00076 0.00000 0.00266 0.00265 1.80609 A2 2.08701 0.00079 0.00000 -0.00262 -0.00273 2.08429 A3 2.08556 -0.00099 0.00000 -0.01047 -0.01084 2.07472 A4 1.77147 -0.00037 0.00000 -0.01090 -0.01086 1.76061 A5 1.56204 0.00186 0.00000 0.04057 0.04066 1.60269 A6 2.00448 -0.00016 0.00000 -0.00193 -0.00201 2.00247 A7 2.12604 0.00087 0.00000 0.00476 0.00475 2.13079 A8 2.05066 -0.00136 0.00000 -0.01214 -0.01214 2.03852 A9 2.04062 0.00085 0.00000 0.00762 0.00763 2.04825 A10 1.80559 -0.00092 0.00000 -0.00198 -0.00195 1.80364 A11 2.08559 0.00042 0.00000 0.00578 0.00572 2.09132 A12 2.06272 0.00139 0.00000 0.01130 0.01116 2.07388 A13 1.77045 -0.00058 0.00000 0.00621 0.00621 1.77666 A14 1.61497 -0.00089 0.00000 -0.02529 -0.02523 1.58974 A15 2.00176 -0.00053 0.00000 -0.00656 -0.00662 1.99514 A16 1.80447 -0.00045 0.00000 -0.00118 -0.00115 1.80332 A17 1.61417 -0.00095 0.00000 -0.02414 -0.02411 1.59006 A18 1.77044 -0.00071 0.00000 0.00648 0.00648 1.77692 A19 2.06333 0.00125 0.00000 0.00991 0.00980 2.07312 A20 2.08605 0.00031 0.00000 0.00552 0.00547 2.09151 A21 2.00174 -0.00044 0.00000 -0.00613 -0.00617 1.99557 A22 2.12499 0.00107 0.00000 0.00528 0.00528 2.13026 A23 2.04104 0.00073 0.00000 0.00714 0.00715 2.04819 A24 2.05100 -0.00140 0.00000 -0.01182 -0.01183 2.03917 A25 1.80241 -0.00040 0.00000 0.00368 0.00368 1.80609 A26 1.56237 0.00187 0.00000 0.04063 0.04073 1.60310 A27 1.77138 -0.00061 0.00000 -0.01112 -0.01108 1.76030 A28 2.08555 -0.00113 0.00000 -0.01098 -0.01138 2.07417 A29 2.08739 0.00082 0.00000 -0.00263 -0.00273 2.08465 A30 2.00450 -0.00012 0.00000 -0.00183 -0.00192 2.00259 D1 1.12904 0.00072 0.00000 -0.00406 -0.00413 1.12490 D2 -1.61871 -0.00048 0.00000 -0.00631 -0.00636 -1.62506 D3 3.07886 0.00010 0.00000 -0.01703 -0.01708 3.06177 D4 0.33111 -0.00109 0.00000 -0.01927 -0.01931 0.31181 D5 -0.56575 -0.00074 0.00000 -0.05069 -0.05061 -0.61636 D6 2.96969 -0.00193 0.00000 -0.05293 -0.05283 2.91686 D7 0.00088 -0.00010 0.00000 -0.00009 -0.00008 0.00080 D8 -2.09798 0.00062 0.00000 -0.00009 -0.00031 -2.09829 D9 2.17309 0.00038 0.00000 -0.00622 -0.00630 2.16679 D10 -2.17137 -0.00050 0.00000 0.00637 0.00646 -2.16491 D11 2.01296 0.00021 0.00000 0.00637 0.00623 2.01919 D12 0.00084 -0.00002 0.00000 0.00024 0.00024 0.00108 D13 2.09979 -0.00072 0.00000 0.00033 0.00055 2.10034 D14 0.00093 0.00000 0.00000 0.00033 0.00032 0.00125 D15 -2.01119 -0.00024 0.00000 -0.00580 -0.00567 -2.01686 D16 -1.12995 -0.00076 0.00000 0.00605 0.00608 -1.12387 D17 -3.07934 0.00041 0.00000 -0.00308 -0.00307 -3.08241 D18 0.62152 -0.00188 0.00000 -0.02122 -0.02127 0.60025 D19 1.61993 -0.00004 0.00000 0.00407 0.00411 1.62404 D20 -0.32946 0.00113 0.00000 -0.00506 -0.00504 -0.33450 D21 -2.91178 -0.00117 0.00000 -0.02320 -0.02325 -2.93503 D22 -0.00061 0.00003 0.00000 -0.00018 -0.00018 -0.00079 D23 2.09016 0.00097 0.00000 0.00273 0.00280 2.09295 D24 -2.17177 0.00018 0.00000 -0.00858 -0.00855 -2.18033 D25 2.17051 -0.00013 0.00000 0.00806 0.00803 2.17855 D26 -2.02190 0.00081 0.00000 0.01097 0.01101 -2.01089 D27 -0.00065 0.00002 0.00000 -0.00034 -0.00034 -0.00099 D28 -2.09120 -0.00098 0.00000 -0.00402 -0.00409 -2.09529 D29 -0.00043 -0.00005 0.00000 -0.00110 -0.00111 -0.00154 D30 2.02082 -0.00083 0.00000 -0.01241 -0.01246 2.00836 D31 1.13133 0.00076 0.00000 -0.00526 -0.00529 1.12604 D32 -1.61784 -0.00005 0.00000 -0.00432 -0.00437 -1.62221 D33 -0.61874 0.00173 0.00000 0.02067 0.02072 -0.59802 D34 2.91528 0.00092 0.00000 0.02160 0.02163 2.93691 D35 3.08013 -0.00029 0.00000 0.00465 0.00464 3.08477 D36 0.33096 -0.00110 0.00000 0.00558 0.00556 0.33652 D37 -1.13013 -0.00092 0.00000 0.00244 0.00251 -1.12762 D38 0.56444 0.00072 0.00000 0.04960 0.04950 0.61394 D39 -3.07929 -0.00026 0.00000 0.01497 0.01502 -3.06427 D40 1.61691 0.00036 0.00000 0.00558 0.00563 1.62254 D41 -2.97171 0.00199 0.00000 0.05274 0.05262 -2.91908 D42 -0.33225 0.00101 0.00000 0.01811 0.01814 -0.31411 Item Value Threshold Converged? Maximum Force 0.014398 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.071579 0.001800 NO RMS Displacement 0.018155 0.001200 NO Predicted change in Energy=-8.274061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516278 0.327215 1.130303 2 6 0 -1.987645 0.580529 -0.123959 3 6 0 -0.897344 -0.117069 -0.617555 4 6 0 0.690074 0.436183 0.717001 5 6 0 0.073038 1.298507 1.606388 6 6 0 -0.932849 0.878038 2.459470 7 1 0 -3.314938 0.942772 1.500429 8 1 0 -2.189054 1.548890 -0.549046 9 1 0 0.112666 2.350846 1.383204 10 1 0 -0.884329 -0.113675 2.868467 11 1 0 -1.432107 1.597069 3.081941 12 1 0 -2.519671 -0.681946 1.497429 13 1 0 -0.482744 0.146048 -1.572949 14 1 0 -0.783565 -1.153431 -0.356007 15 1 0 0.833114 -0.589321 1.005284 16 1 0 1.430021 0.811586 0.034809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384483 0.000000 3 C 2.423498 1.385293 0.000000 4 C 3.234716 2.810380 2.146398 0.000000 5 C 2.806176 2.784962 2.809167 1.383960 0.000000 6 C 2.139471 2.806281 3.234127 2.421841 1.384324 7 H 1.074134 2.128747 3.384359 4.112240 3.408249 8 H 2.102327 1.076564 2.109178 3.336222 3.134589 9 H 3.327218 3.133188 3.333730 2.107880 1.076474 10 H 2.424635 3.264022 3.486048 2.722113 2.122182 11 H 2.568433 3.408779 4.112239 3.382935 2.128816 12 H 1.073871 2.122686 2.724737 3.487370 3.264385 13 H 3.387573 2.133793 1.074199 2.589122 3.427133 14 H 2.720978 2.123740 1.074894 2.418642 3.255267 15 H 3.474780 3.255829 2.418907 1.074814 2.122013 16 H 4.124075 3.429146 2.589326 1.074167 2.132687 6 7 8 9 10 6 C 0.000000 7 H 2.568715 0.000000 8 H 3.328552 2.415645 0.000000 9 H 2.102525 3.707409 3.110408 0.000000 10 H 1.073839 2.982527 4.018188 3.045303 0.000000 11 H 1.074120 2.544472 3.709361 2.416652 1.808944 12 H 2.424268 1.808914 3.045325 4.017471 2.208398 13 H 4.122961 4.254615 2.434716 3.735571 4.467092 14 H 3.475062 3.774688 3.052082 4.013482 3.389466 15 H 2.717798 4.449586 4.015146 3.050647 2.578236 16 H 3.386229 4.967886 3.739280 2.433704 3.773850 11 12 13 14 15 11 H 0.000000 12 H 2.981172 0.000000 13 H 4.967369 3.776490 0.000000 14 H 4.450319 2.582942 1.805571 0.000000 15 H 3.771476 3.389979 2.986559 2.187461 0.000000 16 H 4.253677 4.468777 2.585827 2.985631 1.805730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072378 1.208691 -0.179309 2 6 0 1.392976 -0.002065 0.410674 3 6 0 1.070126 -1.214803 -0.175900 4 6 0 -1.076265 -1.209305 -0.175543 5 6 0 -1.391980 0.003527 0.411575 6 6 0 -1.067090 1.212515 -0.179310 7 1 0 1.276678 2.122546 0.346897 8 1 0 1.556829 0.004770 1.474674 9 1 0 -1.553573 0.010658 1.475828 10 1 0 -1.101627 1.291800 -1.249661 11 1 0 -1.267788 2.127704 0.345937 12 1 0 1.106770 1.289194 -1.249606 13 1 0 1.287446 -2.132048 0.339208 14 1 0 1.090108 -1.293693 -1.247709 15 1 0 -1.097341 -1.286432 -1.247380 16 1 0 -1.298373 -2.125858 0.338688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5086532 3.7511362 2.3682211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4187864137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001648 -0.000104 0.001933 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602652825 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002075704 -0.000133943 -0.001661916 2 6 0.003106615 -0.000030955 0.000949844 3 6 -0.003808197 0.000070460 0.001846017 4 6 -0.000871105 0.000254288 0.003194388 5 6 -0.001594426 -0.000850526 -0.001984519 6 6 0.001231299 -0.000273905 -0.002109657 7 1 0.000003213 -0.000246037 -0.000115314 8 1 -0.000163002 -0.000497817 -0.001191272 9 1 0.001300546 0.000112076 0.000156267 10 1 -0.000283560 -0.000443908 0.000009100 11 1 0.000163466 -0.000171456 0.000024778 12 1 0.000231764 -0.000253744 0.000389424 13 1 0.000280299 0.001143293 0.000662854 14 1 -0.000462996 0.000348132 0.000120057 15 1 -0.000115689 0.000351843 0.000273457 16 1 -0.001093932 0.000622199 -0.000563509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003808197 RMS 0.001192155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950383 RMS 0.000875553 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09972 0.00469 0.00920 0.01174 0.01514 Eigenvalues --- 0.01679 0.03690 0.03826 0.04916 0.05617 Eigenvalues --- 0.06087 0.06173 0.06262 0.06870 0.07403 Eigenvalues --- 0.07673 0.08081 0.08241 0.08562 0.08642 Eigenvalues --- 0.09596 0.10183 0.14856 0.15009 0.15835 Eigenvalues --- 0.16057 0.19239 0.31181 0.33772 0.34430 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34442 Eigenvalues --- 0.34448 0.34485 0.34598 0.35330 0.36041 Eigenvalues --- 0.40193 0.518791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.66315 -0.48472 0.16385 0.16301 -0.13724 R10 D5 D38 D34 D21 1 -0.13555 -0.11388 0.11344 0.11218 -0.10595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08268 0.16301 0.00004 -0.09972 2 R2 -0.47119 -0.48472 0.00000 0.00469 3 R3 0.00267 0.00287 -0.00078 0.00920 4 R4 0.00145 0.00546 -0.00011 0.01174 5 R5 -0.09581 -0.13724 0.00009 0.01514 6 R6 -0.00148 -0.01818 -0.00125 0.01679 7 R7 0.65156 0.66315 -0.00005 0.03690 8 R8 -0.00638 0.00000 0.00010 0.03826 9 R9 -0.00511 -0.00513 0.00000 0.04916 10 R10 -0.08813 -0.13555 -0.00025 0.05617 11 R11 -0.00512 -0.00495 0.00003 0.06087 12 R12 -0.00638 0.00009 0.00000 0.06173 13 R13 0.08237 0.16385 0.00001 0.06262 14 R14 -0.00149 -0.01793 0.00017 0.06870 15 R15 0.00145 0.00565 0.00061 0.07403 16 R16 0.00267 0.00292 -0.00002 0.07673 17 A1 0.13244 0.09453 -0.00032 0.08081 18 A2 -0.04314 -0.05806 -0.00004 0.08241 19 A3 -0.00690 -0.00735 -0.00009 0.08562 20 A4 0.04259 -0.00004 -0.00018 0.08642 21 A5 -0.02668 0.07172 -0.00010 0.09596 22 A6 -0.02947 -0.01948 -0.00035 0.10183 23 A7 0.00278 0.05971 -0.00005 0.14856 24 A8 -0.00529 -0.03434 0.00073 0.15009 25 A9 -0.01156 -0.03245 0.00007 0.15835 26 A10 -0.07267 -0.10346 0.00051 0.16057 27 A11 0.03187 0.04231 -0.00006 0.19239 28 A12 0.01028 0.02274 -0.00445 0.31181 29 A13 -0.03831 0.04247 0.00066 0.33772 30 A14 -0.02364 -0.08130 -0.00006 0.34430 31 A15 0.02875 0.00813 0.00000 0.34436 32 A16 -0.07245 -0.10448 0.00001 0.34436 33 A17 -0.02501 -0.08317 0.00008 0.34440 34 A18 -0.03920 0.04314 0.00000 0.34441 35 A19 0.01077 0.02439 -0.00001 0.34442 36 A20 0.03288 0.04184 -0.00012 0.34448 37 A21 0.02826 0.00814 0.00047 0.34485 38 A22 0.00237 0.05914 -0.00002 0.34598 39 A23 -0.01259 -0.03266 0.00053 0.35330 40 A24 -0.00499 -0.03432 0.00442 0.36041 41 A25 0.13185 0.09390 -0.00017 0.40193 42 A26 -0.02652 0.07269 -0.00483 0.51879 43 A27 0.04274 -0.00044 0.000001000.00000 44 A28 -0.00745 -0.00788 0.000001000.00000 45 A29 -0.04247 -0.05772 0.000001000.00000 46 A30 -0.02948 -0.01925 0.000001000.00000 47 D1 -0.01159 0.02585 0.000001000.00000 48 D2 0.03121 0.05445 0.000001000.00000 49 D3 0.11304 0.06411 0.000001000.00000 50 D4 0.15585 0.09272 0.000001000.00000 51 D5 -0.05705 -0.11388 0.000001000.00000 52 D6 -0.01425 -0.08527 0.000001000.00000 53 D7 -0.00043 -0.00001 0.000001000.00000 54 D8 -0.00817 -0.02998 0.000001000.00000 55 D9 0.02267 -0.02677 0.000001000.00000 56 D10 -0.02299 0.02669 0.000001000.00000 57 D11 -0.03073 -0.00329 0.000001000.00000 58 D12 0.00011 -0.00007 0.000001000.00000 59 D13 0.00791 0.03031 0.000001000.00000 60 D14 0.00017 0.00033 0.000001000.00000 61 D15 0.03101 0.00355 0.000001000.00000 62 D16 0.11470 0.07355 0.000001000.00000 63 D17 0.19910 0.07369 0.000001000.00000 64 D18 0.04686 -0.07695 0.000001000.00000 65 D19 0.07302 0.04454 0.000001000.00000 66 D20 0.15742 0.04468 0.000001000.00000 67 D21 0.00518 -0.10595 0.000001000.00000 68 D22 0.00025 -0.00120 0.000001000.00000 69 D23 -0.00717 -0.01608 0.000001000.00000 70 D24 0.01120 -0.02252 0.000001000.00000 71 D25 -0.01152 0.02080 0.000001000.00000 72 D26 -0.01894 0.00592 0.000001000.00000 73 D27 -0.00057 -0.00052 0.000001000.00000 74 D28 0.00783 0.01473 0.000001000.00000 75 D29 0.00041 -0.00015 0.000001000.00000 76 D30 0.01878 -0.00659 0.000001000.00000 77 D31 -0.11642 -0.07160 0.000001000.00000 78 D32 -0.07150 -0.04045 0.000001000.00000 79 D33 -0.04733 0.08104 0.000001000.00000 80 D34 -0.00240 0.11218 0.000001000.00000 81 D35 -0.20131 -0.07189 0.000001000.00000 82 D36 -0.15639 -0.04074 0.000001000.00000 83 D37 0.01510 -0.02680 0.000001000.00000 84 D38 0.06013 0.11344 0.000001000.00000 85 D39 -0.10970 -0.06433 0.000001000.00000 86 D40 -0.03123 -0.05759 0.000001000.00000 87 D41 0.01381 0.08266 0.000001000.00000 88 D42 -0.15603 -0.09511 0.000001000.00000 RFO step: Lambda0=1.451145986D-08 Lambda=-3.37322147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176959 RMS(Int)= 0.00012800 Iteration 2 RMS(Cart)= 0.00012819 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61629 -0.00220 0.00000 -0.00439 -0.00440 2.61190 R2 4.04301 -0.00102 0.00000 -0.02362 -0.02363 4.01938 R3 2.02982 -0.00018 0.00000 -0.00021 -0.00021 2.02961 R4 2.02932 0.00037 0.00000 0.00134 0.00134 2.03067 R5 2.61782 -0.00495 0.00000 -0.01580 -0.01579 2.60203 R6 2.03441 0.00005 0.00000 0.00045 0.00045 2.03486 R7 4.05610 -0.00064 0.00000 -0.02460 -0.02458 4.03152 R8 2.02994 -0.00020 0.00000 -0.00041 -0.00041 2.02953 R9 2.03126 -0.00036 0.00000 -0.00150 -0.00150 2.02975 R10 2.61531 -0.00377 0.00000 -0.01196 -0.01196 2.60335 R11 2.03110 -0.00028 0.00000 -0.00128 -0.00128 2.02982 R12 2.02988 -0.00018 0.00000 -0.00034 -0.00034 2.02954 R13 2.61599 -0.00212 0.00000 -0.00407 -0.00407 2.61192 R14 2.03424 0.00013 0.00000 0.00066 0.00066 2.03490 R15 2.02926 0.00040 0.00000 0.00143 0.00143 2.03069 R16 2.02979 -0.00018 0.00000 -0.00019 -0.00019 2.02960 A1 1.80609 0.00037 0.00000 0.00505 0.00507 1.81116 A2 2.08429 -0.00005 0.00000 -0.00216 -0.00219 2.08210 A3 2.07472 0.00006 0.00000 -0.00305 -0.00309 2.07163 A4 1.76061 -0.00016 0.00000 0.00164 0.00165 1.76226 A5 1.60269 -0.00023 0.00000 0.00562 0.00562 1.60831 A6 2.00247 -0.00001 0.00000 -0.00114 -0.00116 2.00130 A7 2.13079 -0.00174 0.00000 -0.00871 -0.00874 2.12205 A8 2.03852 0.00159 0.00000 0.01073 0.01069 2.04921 A9 2.04825 0.00023 0.00000 0.00460 0.00453 2.05278 A10 1.80364 0.00051 0.00000 0.00597 0.00601 1.80965 A11 2.09132 -0.00028 0.00000 -0.00462 -0.00463 2.08669 A12 2.07388 -0.00010 0.00000 0.00185 0.00186 2.07575 A13 1.77666 -0.00066 0.00000 -0.00189 -0.00191 1.77476 A14 1.58974 -0.00002 0.00000 -0.00740 -0.00740 1.58234 A15 1.99514 0.00048 0.00000 0.00455 0.00454 1.99968 A16 1.80332 0.00029 0.00000 0.00589 0.00593 1.80925 A17 1.59006 0.00006 0.00000 -0.00735 -0.00735 1.58271 A18 1.77692 -0.00064 0.00000 -0.00223 -0.00225 1.77467 A19 2.07312 -0.00005 0.00000 0.00219 0.00220 2.07532 A20 2.09151 -0.00018 0.00000 -0.00421 -0.00421 2.08730 A21 1.99557 0.00041 0.00000 0.00396 0.00395 1.99952 A22 2.13026 -0.00182 0.00000 -0.00855 -0.00859 2.12168 A23 2.04819 0.00033 0.00000 0.00528 0.00521 2.05340 A24 2.03917 0.00155 0.00000 0.01019 0.01015 2.04932 A25 1.80609 0.00017 0.00000 0.00469 0.00471 1.81080 A26 1.60310 -0.00025 0.00000 0.00525 0.00525 1.60834 A27 1.76030 -0.00001 0.00000 0.00203 0.00203 1.76233 A28 2.07417 0.00013 0.00000 -0.00299 -0.00302 2.07115 A29 2.08465 -0.00006 0.00000 -0.00193 -0.00196 2.08269 A30 2.00259 -0.00003 0.00000 -0.00127 -0.00129 2.00130 D1 1.12490 0.00035 0.00000 -0.00576 -0.00576 1.11915 D2 -1.62506 0.00003 0.00000 -0.02592 -0.02595 -1.65101 D3 3.06177 0.00039 0.00000 -0.00123 -0.00122 3.06055 D4 0.31181 0.00007 0.00000 -0.02138 -0.02141 0.29040 D5 -0.61636 0.00038 0.00000 -0.01446 -0.01444 -0.63080 D6 2.91686 0.00006 0.00000 -0.03462 -0.03463 2.88223 D7 0.00080 0.00004 0.00000 -0.00039 -0.00040 0.00040 D8 -2.09829 -0.00006 0.00000 0.00033 0.00033 -2.09796 D9 2.16679 0.00003 0.00000 0.00017 0.00017 2.16696 D10 -2.16491 0.00001 0.00000 -0.00069 -0.00069 -2.16560 D11 2.01919 -0.00008 0.00000 0.00004 0.00003 2.01922 D12 0.00108 0.00001 0.00000 -0.00012 -0.00012 0.00095 D13 2.10034 0.00010 0.00000 -0.00102 -0.00101 2.09933 D14 0.00125 0.00000 0.00000 -0.00029 -0.00029 0.00096 D15 -2.01686 0.00009 0.00000 -0.00045 -0.00044 -2.01730 D16 -1.12387 -0.00033 0.00000 0.00552 0.00551 -1.11836 D17 -3.08241 0.00026 0.00000 0.00588 0.00588 -3.07653 D18 0.60025 -0.00009 0.00000 0.00089 0.00090 0.60115 D19 1.62404 0.00027 0.00000 0.02706 0.02703 1.65107 D20 -0.33450 0.00087 0.00000 0.02742 0.02741 -0.30709 D21 -2.93503 0.00052 0.00000 0.02242 0.02242 -2.91261 D22 -0.00079 0.00001 0.00000 0.00058 0.00059 -0.00021 D23 2.09295 0.00002 0.00000 0.00170 0.00170 2.09465 D24 -2.18033 0.00037 0.00000 0.00375 0.00376 -2.17657 D25 2.17855 -0.00038 0.00000 -0.00287 -0.00287 2.17568 D26 -2.01089 -0.00037 0.00000 -0.00175 -0.00176 -2.01265 D27 -0.00099 -0.00001 0.00000 0.00030 0.00030 -0.00069 D28 -2.09529 0.00003 0.00000 -0.00018 -0.00017 -2.09546 D29 -0.00154 0.00004 0.00000 0.00094 0.00094 -0.00060 D30 2.00836 0.00039 0.00000 0.00299 0.00300 2.01136 D31 1.12604 0.00031 0.00000 -0.00709 -0.00707 1.11898 D32 -1.62221 -0.00022 0.00000 -0.02939 -0.02937 -1.65158 D33 -0.59802 0.00009 0.00000 -0.00257 -0.00257 -0.60060 D34 2.93691 -0.00045 0.00000 -0.02488 -0.02487 2.91204 D35 3.08477 -0.00038 0.00000 -0.00773 -0.00772 3.07705 D36 0.33652 -0.00092 0.00000 -0.03003 -0.03002 0.30650 D37 -1.12762 -0.00018 0.00000 0.00789 0.00789 -1.11973 D38 0.61394 -0.00032 0.00000 0.01595 0.01593 0.62987 D39 -3.06427 -0.00025 0.00000 0.00302 0.00301 -3.06126 D40 1.62254 0.00010 0.00000 0.02907 0.02910 1.65164 D41 -2.91908 -0.00004 0.00000 0.03713 0.03714 -2.88194 D42 -0.31411 0.00003 0.00000 0.02420 0.02423 -0.28989 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.049642 0.001800 NO RMS Displacement 0.011776 0.001200 NO Predicted change in Energy=-1.708404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507237 0.327809 1.129450 2 6 0 -1.985865 0.580807 -0.125349 3 6 0 -0.898642 -0.112814 -0.607830 4 6 0 0.679740 0.437078 0.717943 5 6 0 0.073833 1.299219 1.605332 6 6 0 -0.933854 0.876153 2.451482 7 1 0 -3.307882 0.940789 1.499241 8 1 0 -2.205512 1.536631 -0.569939 9 1 0 0.138935 2.354371 1.400472 10 1 0 -0.879428 -0.115126 2.862765 11 1 0 -1.432325 1.593789 3.076014 12 1 0 -2.513163 -0.683992 1.491323 13 1 0 -0.482894 0.151032 -1.562280 14 1 0 -0.780756 -1.146160 -0.339528 15 1 0 0.815839 -0.589731 1.002387 16 1 0 1.417600 0.812386 0.033727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382156 0.000000 3 C 2.408292 1.376935 0.000000 4 C 3.215292 2.799509 2.133389 0.000000 5 C 2.798576 2.784551 2.799577 1.377632 0.000000 6 C 2.126966 2.798931 3.215383 2.408657 1.382168 7 H 1.074022 2.125232 3.369609 4.094543 3.402312 8 H 2.107181 1.076803 2.104759 3.345496 3.159681 9 H 3.344045 3.160448 3.346169 2.105785 1.076825 10 H 2.418746 3.261494 3.470649 2.708541 2.119013 11 H 2.558760 3.403125 4.094877 3.370356 2.125604 12 H 1.074583 2.119289 2.709127 3.471246 3.261698 13 H 3.372629 2.123299 1.073981 2.575453 3.414973 14 H 2.703926 2.116737 1.074098 2.399570 3.239240 15 H 3.449762 3.239057 2.399937 1.074136 2.117132 16 H 4.103629 3.415041 2.575378 1.073986 2.124301 6 7 8 9 10 6 C 0.000000 7 H 2.558701 0.000000 8 H 3.344000 2.419041 0.000000 9 H 2.107280 3.726730 3.169803 0.000000 10 H 1.074593 2.978513 4.033641 3.045288 0.000000 11 H 1.074018 2.535810 3.727474 2.419666 1.808746 12 H 2.418714 1.808744 3.045426 4.034047 2.207612 13 H 4.103590 4.239951 2.423229 3.744232 4.450741 14 H 3.450062 3.758031 3.046373 4.015862 3.365627 15 H 2.703723 4.426560 4.015245 3.047033 2.561286 16 H 3.373269 4.949182 3.743779 2.425015 3.760329 11 12 13 14 15 11 H 0.000000 12 H 2.977875 0.000000 13 H 4.949418 3.760817 0.000000 14 H 4.426939 2.562587 1.807360 0.000000 15 H 3.757915 3.366036 2.968662 2.158579 0.000000 16 H 4.241247 4.451363 2.568367 2.967826 1.807305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062583 1.205395 -0.177705 2 6 0 1.392339 -0.000790 0.411135 3 6 0 1.067569 -1.202891 -0.176598 4 6 0 -1.065820 -1.204585 -0.176728 5 6 0 -1.392211 -0.002400 0.411566 6 6 0 -1.064383 1.204072 -0.177792 7 1 0 1.266378 2.119753 0.347594 8 1 0 1.584697 0.000968 1.470616 9 1 0 -1.585106 -0.000526 1.470972 10 1 0 -1.104727 1.282466 -1.248762 11 1 0 -1.269432 2.118660 0.346610 12 1 0 1.102884 1.284871 -1.248587 13 1 0 1.285802 -2.120142 0.337659 14 1 0 1.080092 -1.277614 -1.248020 15 1 0 -1.078487 -1.278685 -1.248230 16 1 0 -1.282564 -2.122555 0.336884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519704 3.7691321 2.3866557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1252013624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000683 0.000123 -0.001455 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602702638 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221361 0.000268848 0.002486481 2 6 -0.001037530 0.002071637 -0.000403735 3 6 -0.000139679 -0.002389794 -0.003436008 4 6 0.003728176 -0.000511494 0.000522521 5 6 0.000052777 0.001960868 -0.000080632 6 6 -0.002328608 -0.000566557 0.000572099 7 1 -0.000473948 -0.000503667 0.000072906 8 1 0.000604966 -0.000056822 0.000264619 9 1 -0.000273659 -0.000413626 -0.000551408 10 1 -0.000690049 -0.000079845 -0.000379781 11 1 0.000194577 -0.000249681 0.000582776 12 1 0.000459693 0.000305431 0.000545957 13 1 0.000663499 0.000193455 0.000213268 14 1 -0.000386549 -0.000088988 -0.000163756 15 1 0.000199607 0.000147315 0.000336586 16 1 -0.000351911 -0.000087081 -0.000581894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728176 RMS 0.001101373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002874619 RMS 0.000675808 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09081 0.00468 0.01165 0.01489 0.01559 Eigenvalues --- 0.02089 0.03721 0.04022 0.04922 0.05980 Eigenvalues --- 0.06080 0.06166 0.06299 0.06977 0.07592 Eigenvalues --- 0.07674 0.08255 0.08294 0.08583 0.08773 Eigenvalues --- 0.09665 0.10380 0.14939 0.15099 0.15917 Eigenvalues --- 0.16105 0.19220 0.31580 0.33783 0.34431 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34442 Eigenvalues --- 0.34447 0.34489 0.34598 0.35313 0.36844 Eigenvalues --- 0.40185 0.543131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 R13 1 0.57800 -0.52871 0.17160 -0.17051 0.16087 R1 D41 D6 R5 R10 1 0.15980 0.15627 -0.15501 -0.13689 -0.13480 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08259 0.15980 0.00179 -0.09081 2 R2 -0.47152 -0.52871 0.00001 0.00468 3 R3 0.00270 0.00327 0.00004 0.01165 4 R4 0.00156 0.00575 0.00000 0.01489 5 R5 -0.09639 -0.13689 -0.00053 0.01559 6 R6 -0.00143 -0.01497 0.00116 0.02089 7 R7 0.65094 0.57800 0.00005 0.03721 8 R8 -0.00636 0.00029 -0.00062 0.04022 9 R9 -0.00514 -0.00540 -0.00001 0.04922 10 R10 -0.08856 -0.13480 0.00103 0.05980 11 R11 -0.00514 -0.00523 0.00012 0.06080 12 R12 -0.00636 0.00038 -0.00004 0.06166 13 R13 0.08230 0.16087 0.00000 0.06299 14 R14 -0.00143 -0.01472 -0.00055 0.06977 15 R15 0.00156 0.00592 -0.00075 0.07592 16 R16 0.00270 0.00332 0.00011 0.07674 17 A1 0.13255 0.10176 0.00012 0.08255 18 A2 -0.04398 -0.06521 0.00104 0.08294 19 A3 -0.00794 -0.01540 0.00006 0.08583 20 A4 0.04241 -0.01044 0.00079 0.08773 21 A5 -0.02570 0.10236 -0.00037 0.09665 22 A6 -0.03002 -0.02026 0.00103 0.10380 23 A7 0.00267 0.04969 0.00005 0.14939 24 A8 -0.00475 -0.03175 -0.00017 0.15099 25 A9 -0.01082 -0.02134 0.00018 0.15917 26 A10 -0.07298 -0.08884 0.00110 0.16105 27 A11 0.03165 0.03710 0.00000 0.19220 28 A12 0.01022 0.02563 0.00026 0.31580 29 A13 -0.03819 0.05171 -0.00009 0.33783 30 A14 -0.02379 -0.10046 -0.00016 0.34431 31 A15 0.02872 0.00694 0.00000 0.34436 32 A16 -0.07276 -0.08959 0.00001 0.34436 33 A17 -0.02511 -0.10214 0.00006 0.34440 34 A18 -0.03910 0.05211 0.00000 0.34441 35 A19 0.01066 0.02703 0.00000 0.34442 36 A20 0.03269 0.03716 -0.00010 0.34447 37 A21 0.02816 0.00649 0.00000 0.34489 38 A22 0.00216 0.04965 -0.00001 0.34598 39 A23 -0.01173 -0.02103 -0.00011 0.35313 40 A24 -0.00437 -0.03199 -0.00153 0.36844 41 A25 0.13192 0.10123 0.00044 0.40185 42 A26 -0.02556 0.10302 0.00511 0.54313 43 A27 0.04257 -0.01083 0.000001000.00000 44 A28 -0.00845 -0.01634 0.000001000.00000 45 A29 -0.04329 -0.06424 0.000001000.00000 46 A30 -0.03002 -0.02011 0.000001000.00000 47 D1 -0.01050 0.00727 0.000001000.00000 48 D2 0.03077 0.02277 0.000001000.00000 49 D3 0.11349 0.03387 0.000001000.00000 50 D4 0.15475 0.04937 0.000001000.00000 51 D5 -0.05673 -0.17051 0.000001000.00000 52 D6 -0.01546 -0.15501 0.000001000.00000 53 D7 -0.00049 -0.00097 0.000001000.00000 54 D8 -0.00839 -0.03415 0.000001000.00000 55 D9 0.02268 -0.03604 0.000001000.00000 56 D10 -0.02305 0.03481 0.000001000.00000 57 D11 -0.03096 0.00164 0.000001000.00000 58 D12 0.00011 -0.00026 0.000001000.00000 59 D13 0.00807 0.03318 0.000001000.00000 60 D14 0.00016 0.00000 0.000001000.00000 61 D15 0.03123 -0.00189 0.000001000.00000 62 D16 0.11459 0.08953 0.000001000.00000 63 D17 0.19868 0.06972 0.000001000.00000 64 D18 0.04621 -0.07439 0.000001000.00000 65 D19 0.07449 0.07192 0.000001000.00000 66 D20 0.15858 0.05211 0.000001000.00000 67 D21 0.00611 -0.09199 0.000001000.00000 68 D22 0.00033 -0.00092 0.000001000.00000 69 D23 -0.00702 -0.01599 0.000001000.00000 70 D24 0.01169 -0.02748 0.000001000.00000 71 D25 -0.01191 0.02573 0.000001000.00000 72 D26 -0.01925 0.01066 0.000001000.00000 73 D27 -0.00055 -0.00083 0.000001000.00000 74 D28 0.00780 0.01504 0.000001000.00000 75 D29 0.00045 -0.00003 0.000001000.00000 76 D30 0.01916 -0.01152 0.000001000.00000 77 D31 -0.11634 -0.08878 0.000001000.00000 78 D32 -0.07305 -0.07123 0.000001000.00000 79 D33 -0.04673 0.07704 0.000001000.00000 80 D34 -0.00343 0.09459 0.000001000.00000 81 D35 -0.20097 -0.06902 0.000001000.00000 82 D36 -0.15768 -0.05147 0.000001000.00000 83 D37 0.01412 -0.00619 0.000001000.00000 84 D38 0.05986 0.17160 0.000001000.00000 85 D39 -0.11009 -0.03248 0.000001000.00000 86 D40 -0.03058 -0.02153 0.000001000.00000 87 D41 0.01517 0.15627 0.000001000.00000 88 D42 -0.15478 -0.04782 0.000001000.00000 RFO step: Lambda0=3.540937080D-05 Lambda=-2.16767919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00698606 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00004429 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00254 0.00000 -0.00036 -0.00036 2.61154 R2 4.01938 -0.00132 0.00000 0.02632 0.02631 4.04570 R3 2.02961 0.00009 0.00000 -0.00014 -0.00014 2.02946 R4 2.03067 -0.00011 0.00000 -0.00062 -0.00062 2.03005 R5 2.60203 0.00287 0.00000 0.00551 0.00551 2.60754 R6 2.03486 -0.00028 0.00000 -0.00066 -0.00066 2.03421 R7 4.03152 0.00203 0.00000 0.02675 0.02675 4.05828 R8 2.02953 0.00011 0.00000 -0.00005 -0.00005 2.02948 R9 2.02975 0.00000 0.00000 0.00028 0.00028 2.03004 R10 2.60335 0.00221 0.00000 0.00433 0.00433 2.60767 R11 2.02982 -0.00003 0.00000 0.00023 0.00023 2.03005 R12 2.02954 0.00010 0.00000 -0.00007 -0.00007 2.02947 R13 2.61192 0.00253 0.00000 -0.00035 -0.00035 2.61157 R14 2.03490 -0.00032 0.00000 -0.00071 -0.00071 2.03420 R15 2.03069 -0.00011 0.00000 -0.00063 -0.00063 2.03006 R16 2.02960 0.00008 0.00000 -0.00015 -0.00015 2.02945 A1 1.81116 -0.00006 0.00000 -0.00510 -0.00510 1.80606 A2 2.08210 0.00013 0.00000 0.00383 0.00381 2.08591 A3 2.07163 0.00019 0.00000 0.00257 0.00248 2.07411 A4 1.76226 -0.00002 0.00000 0.00425 0.00426 1.76652 A5 1.60831 -0.00018 0.00000 -0.01292 -0.01292 1.59539 A6 2.00130 -0.00020 0.00000 0.00064 0.00063 2.00193 A7 2.12205 0.00065 0.00000 0.00486 0.00486 2.12691 A8 2.04921 -0.00027 0.00000 -0.00119 -0.00119 2.04802 A9 2.05278 -0.00034 0.00000 -0.00270 -0.00271 2.05007 A10 1.80965 -0.00075 0.00000 -0.00567 -0.00566 1.80399 A11 2.08669 0.00047 0.00000 0.00138 0.00134 2.08803 A12 2.07575 -0.00019 0.00000 0.00011 0.00012 2.07586 A13 1.77476 -0.00025 0.00000 -0.00531 -0.00533 1.76943 A14 1.58234 0.00060 0.00000 0.00620 0.00620 1.58854 A15 1.99968 -0.00007 0.00000 0.00126 0.00127 2.00094 A16 1.80925 -0.00058 0.00000 -0.00548 -0.00547 1.80378 A17 1.58271 0.00052 0.00000 0.00606 0.00606 1.58877 A18 1.77467 -0.00027 0.00000 -0.00524 -0.00525 1.76942 A19 2.07532 -0.00019 0.00000 0.00030 0.00031 2.07563 A20 2.08730 0.00039 0.00000 0.00098 0.00094 2.08824 A21 1.99952 -0.00003 0.00000 0.00143 0.00144 2.00096 A22 2.12168 0.00067 0.00000 0.00500 0.00501 2.12668 A23 2.05340 -0.00040 0.00000 -0.00318 -0.00318 2.05021 A24 2.04932 -0.00023 0.00000 -0.00118 -0.00119 2.04814 A25 1.81080 0.00006 0.00000 -0.00486 -0.00486 1.80595 A26 1.60834 -0.00018 0.00000 -0.01286 -0.01286 1.59548 A27 1.76233 -0.00010 0.00000 0.00403 0.00403 1.76637 A28 2.07115 0.00018 0.00000 0.00281 0.00273 2.07388 A29 2.08269 0.00011 0.00000 0.00353 0.00352 2.08621 A30 2.00130 -0.00018 0.00000 0.00066 0.00064 2.00194 D1 1.11915 0.00046 0.00000 0.00832 0.00832 1.12746 D2 -1.65101 0.00042 0.00000 0.00602 0.00602 -1.64499 D3 3.06055 0.00045 0.00000 0.01188 0.01188 3.07243 D4 0.29040 0.00041 0.00000 0.00959 0.00958 0.29997 D5 -0.63080 0.00063 0.00000 0.02589 0.02591 -0.60489 D6 2.88223 0.00060 0.00000 0.02360 0.02361 2.90584 D7 0.00040 -0.00002 0.00000 0.00014 0.00014 0.00054 D8 -2.09796 -0.00015 0.00000 0.00203 0.00198 -2.09598 D9 2.16696 0.00009 0.00000 0.00381 0.00379 2.17075 D10 -2.16560 -0.00012 0.00000 -0.00386 -0.00384 -2.16944 D11 2.01922 -0.00026 0.00000 -0.00197 -0.00199 2.01722 D12 0.00095 -0.00002 0.00000 -0.00019 -0.00019 0.00077 D13 2.09933 0.00012 0.00000 -0.00208 -0.00203 2.09730 D14 0.00096 -0.00002 0.00000 -0.00019 -0.00019 0.00078 D15 -2.01730 0.00023 0.00000 0.00160 0.00162 -2.01568 D16 -1.11836 -0.00016 0.00000 -0.00835 -0.00836 -1.12672 D17 -3.07653 0.00045 0.00000 0.00165 0.00165 -3.07488 D18 0.60115 0.00005 0.00000 -0.00432 -0.00432 0.59683 D19 1.65107 -0.00011 0.00000 -0.00574 -0.00575 1.64532 D20 -0.30709 0.00051 0.00000 0.00426 0.00426 -0.30283 D21 -2.91261 0.00010 0.00000 -0.00171 -0.00171 -2.91432 D22 -0.00021 -0.00001 0.00000 0.00029 0.00029 0.00009 D23 2.09465 -0.00014 0.00000 0.00150 0.00149 2.09614 D24 -2.17657 -0.00008 0.00000 0.00381 0.00378 -2.17279 D25 2.17568 0.00009 0.00000 -0.00289 -0.00286 2.17281 D26 -2.01265 -0.00004 0.00000 -0.00168 -0.00167 -2.01432 D27 -0.00069 0.00002 0.00000 0.00062 0.00063 -0.00006 D28 -2.09546 0.00013 0.00000 -0.00074 -0.00072 -2.09618 D29 -0.00060 0.00000 0.00000 0.00047 0.00047 -0.00013 D30 2.01136 0.00006 0.00000 0.00278 0.00277 2.01413 D31 1.11898 0.00014 0.00000 0.00797 0.00797 1.12695 D32 -1.65158 0.00008 0.00000 0.00636 0.00636 -1.64522 D33 -0.60060 -0.00007 0.00000 0.00393 0.00392 -0.59667 D34 2.91204 -0.00013 0.00000 0.00231 0.00231 2.91435 D35 3.07705 -0.00042 0.00000 -0.00201 -0.00201 3.07504 D36 0.30650 -0.00048 0.00000 -0.00362 -0.00362 0.30288 D37 -1.11973 -0.00051 0.00000 -0.00860 -0.00860 -1.12833 D38 0.62987 -0.00064 0.00000 -0.02587 -0.02588 0.60398 D39 -3.06126 -0.00049 0.00000 -0.01191 -0.01191 -3.07317 D40 1.65164 -0.00048 0.00000 -0.00740 -0.00739 1.64425 D41 -2.88194 -0.00061 0.00000 -0.02467 -0.02468 -2.90662 D42 -0.28989 -0.00046 0.00000 -0.01071 -0.01070 -0.30059 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.023866 0.001800 NO RMS Displacement 0.006992 0.001200 NO Predicted change in Energy=-9.125896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514495 0.327873 1.126792 2 6 0 -1.986757 0.581731 -0.124957 3 6 0 -0.901837 -0.117057 -0.613458 4 6 0 0.686923 0.436693 0.721142 5 6 0 0.073491 1.299842 1.605934 6 6 0 -0.930566 0.879365 2.457372 7 1 0 -3.318536 0.936956 1.495428 8 1 0 -2.199100 1.540497 -0.565906 9 1 0 0.132926 2.353479 1.393659 10 1 0 -0.885839 -0.115869 2.859294 11 1 0 -1.425919 1.595434 3.086036 12 1 0 -2.509493 -0.680785 1.496394 13 1 0 -0.482315 0.150907 -1.565074 14 1 0 -0.788586 -1.152184 -0.349455 15 1 0 0.828468 -0.588527 1.009092 16 1 0 1.420024 0.813885 0.032915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381965 0.000000 3 C 2.413938 1.379851 0.000000 4 C 3.228850 2.808111 2.147547 0.000000 5 C 2.805703 2.785011 2.807948 1.379921 0.000000 6 C 2.140891 2.805806 3.228572 2.413861 1.381983 7 H 1.073945 2.127316 3.376208 4.110169 3.413172 8 H 2.105981 1.076456 2.105384 3.347239 3.152693 9 H 3.344119 3.152514 3.347059 2.105530 1.076450 10 H 2.418882 3.256443 3.472789 2.711199 2.120250 11 H 2.574946 3.413592 4.110176 3.376315 2.127511 12 H 1.074254 2.120372 2.711794 3.473737 3.256791 13 H 3.377457 2.126709 1.073954 2.583714 3.418226 14 H 2.710837 2.119545 1.074249 2.418230 3.252561 15 H 3.468291 3.252855 2.418452 1.074257 2.119470 16 H 4.112567 3.418329 2.583697 1.073949 2.126898 6 7 8 9 10 6 C 0.000000 7 H 2.575083 0.000000 8 H 3.344620 2.422085 0.000000 9 H 2.106065 3.732223 3.152646 0.000000 10 H 1.074259 2.981038 4.024947 3.046908 0.000000 11 H 1.073940 2.558443 3.733297 2.422554 1.808771 12 H 2.418792 1.808767 3.046887 4.024884 2.193827 13 H 4.112378 4.246022 2.424180 3.739512 4.450734 14 H 3.467798 3.764140 3.047447 4.022101 3.373348 15 H 2.710429 4.445365 4.022379 3.047470 2.566224 16 H 3.377507 4.960649 3.739600 2.424581 3.764288 11 12 13 14 15 11 H 0.000000 12 H 2.980313 0.000000 13 H 4.960834 3.764804 0.000000 14 H 4.445019 2.567275 1.808197 0.000000 15 H 3.763727 3.374605 2.981819 2.185914 0.000000 16 H 4.246381 4.451619 2.571382 2.981541 1.808209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070932 1.206754 -0.177623 2 6 0 1.392586 -0.001089 0.411852 3 6 0 1.073204 -1.207183 -0.177488 4 6 0 -1.074342 -1.206391 -0.177215 5 6 0 -1.392425 0.000108 0.412162 6 6 0 -1.069959 1.207466 -0.177907 7 1 0 1.280024 2.122150 0.343614 8 1 0 1.576622 -0.000169 1.472459 9 1 0 -1.576024 0.001459 1.472838 10 1 0 -1.096309 1.283814 -1.249126 11 1 0 -1.278418 2.123423 0.342587 12 1 0 1.097518 1.283917 -1.248772 13 1 0 1.284859 -2.123868 0.340458 14 1 0 1.092100 -1.283351 -1.248867 15 1 0 -1.093813 -1.282408 -1.248601 16 1 0 -1.286523 -2.122950 0.340730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347770 3.7465129 2.3736116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6944801494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000024 0.000549 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602793105 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757309 -0.000017211 0.001130564 2 6 0.000067237 0.000822778 -0.000329212 3 6 -0.000480558 -0.000777520 -0.000606193 4 6 0.000840345 -0.000254194 0.000597998 5 6 0.000008306 0.000745532 -0.000401248 6 6 -0.001091081 -0.000669507 -0.000466410 7 1 -0.000017303 -0.000086914 0.000128373 8 1 0.000187135 0.000025977 -0.000011001 9 1 -0.000009829 -0.000045039 -0.000177977 10 1 -0.000053471 0.000010047 0.000041215 11 1 -0.000078618 -0.000095155 0.000057189 12 1 -0.000019629 0.000014377 0.000053638 13 1 0.000333336 0.000200688 0.000209072 14 1 -0.000043856 0.000074444 0.000076157 15 1 -0.000094529 0.000056633 0.000015922 16 1 -0.000304794 -0.000004936 -0.000318087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130564 RMS 0.000410329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175099 RMS 0.000209822 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07144 0.00467 0.01170 0.01488 0.01505 Eigenvalues --- 0.02117 0.03687 0.04052 0.04904 0.05950 Eigenvalues --- 0.06111 0.06156 0.06253 0.06954 0.07586 Eigenvalues --- 0.07673 0.08197 0.08251 0.08574 0.08745 Eigenvalues --- 0.09584 0.10384 0.14958 0.15107 0.15829 Eigenvalues --- 0.15970 0.19203 0.31811 0.33798 0.34432 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34442 Eigenvalues --- 0.34446 0.34490 0.34598 0.35326 0.37167 Eigenvalues --- 0.40170 0.550491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 D41 D6 1 0.62544 -0.47203 -0.15480 0.15037 -0.14970 R10 D38 R13 R1 D5 1 -0.14791 0.13952 0.13912 0.13821 -0.13800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08271 0.13821 0.00074 -0.07144 2 R2 -0.46974 -0.47203 0.00000 0.00467 3 R3 0.00272 0.00233 -0.00002 0.01170 4 R4 0.00155 0.00612 0.00001 0.01488 5 R5 -0.09604 -0.15480 -0.00002 0.01505 6 R6 -0.00144 -0.00993 -0.00005 0.02117 7 R7 0.65274 0.62544 0.00000 0.03687 8 R8 -0.00634 -0.00104 0.00010 0.04052 9 R9 -0.00510 -0.00423 0.00000 0.04904 10 R10 -0.08830 -0.14791 0.00018 0.05950 11 R11 -0.00510 -0.00393 0.00001 0.06111 12 R12 -0.00634 -0.00081 0.00000 0.06156 13 R13 0.08244 0.13912 0.00000 0.06253 14 R14 -0.00144 -0.00950 -0.00016 0.06954 15 R15 0.00155 0.00622 0.00001 0.07586 16 R16 0.00272 0.00249 0.00000 0.07673 17 A1 0.13193 0.09687 0.00016 0.08197 18 A2 -0.04354 -0.06133 -0.00001 0.08251 19 A3 -0.00641 -0.02029 0.00001 0.08574 20 A4 0.04223 0.00887 0.00000 0.08745 21 A5 -0.02611 0.08692 0.00012 0.09584 22 A6 -0.02930 -0.01633 0.00009 0.10384 23 A7 0.00309 0.05215 0.00000 0.14958 24 A8 -0.00481 -0.03169 -0.00016 0.15107 25 A9 -0.01087 -0.01530 0.00017 0.15829 26 A10 -0.07356 -0.09252 0.00060 0.15970 27 A11 0.03110 0.03148 -0.00001 0.19203 28 A12 0.01017 0.04011 -0.00094 0.31811 29 A13 -0.03854 0.04610 0.00007 0.33798 30 A14 -0.02310 -0.12019 -0.00009 0.34432 31 A15 0.02868 0.01254 0.00000 0.34436 32 A16 -0.07336 -0.09446 0.00001 0.34436 33 A17 -0.02440 -0.12066 -0.00003 0.34439 34 A18 -0.03946 0.04659 0.00000 0.34441 35 A19 0.01064 0.04143 0.00000 0.34442 36 A20 0.03213 0.03210 -0.00006 0.34446 37 A21 0.02813 0.01158 0.00002 0.34490 38 A22 0.00264 0.05249 0.00000 0.34598 39 A23 -0.01186 -0.01472 -0.00002 0.35326 40 A24 -0.00446 -0.03293 0.00069 0.37167 41 A25 0.13135 0.09549 0.00004 0.40170 42 A26 -0.02602 0.08761 0.00119 0.55049 43 A27 0.04242 0.00895 0.000001000.00000 44 A28 -0.00690 -0.02112 0.000001000.00000 45 A29 -0.04289 -0.06012 0.000001000.00000 46 A30 -0.02929 -0.01638 0.000001000.00000 47 D1 -0.00952 0.01644 0.000001000.00000 48 D2 0.03126 0.00473 0.000001000.00000 49 D3 0.11483 0.06609 0.000001000.00000 50 D4 0.15561 0.05439 0.000001000.00000 51 D5 -0.05510 -0.13800 0.000001000.00000 52 D6 -0.01432 -0.14970 0.000001000.00000 53 D7 -0.00044 -0.00098 0.000001000.00000 54 D8 -0.00768 -0.02049 0.000001000.00000 55 D9 0.02324 -0.02504 0.000001000.00000 56 D10 -0.02359 0.02388 0.000001000.00000 57 D11 -0.03082 0.00437 0.000001000.00000 58 D12 0.00010 -0.00018 0.000001000.00000 59 D13 0.00738 0.01945 0.000001000.00000 60 D14 0.00015 -0.00006 0.000001000.00000 61 D15 0.03107 -0.00461 0.000001000.00000 62 D16 0.11341 0.07981 0.000001000.00000 63 D17 0.19845 0.07251 0.000001000.00000 64 D18 0.04543 -0.10508 0.000001000.00000 65 D19 0.07381 0.08827 0.000001000.00000 66 D20 0.15884 0.08097 0.000001000.00000 67 D21 0.00583 -0.09662 0.000001000.00000 68 D22 0.00033 -0.00037 0.000001000.00000 69 D23 -0.00717 -0.00660 0.000001000.00000 70 D24 0.01150 -0.01724 0.000001000.00000 71 D25 -0.01169 0.01640 0.000001000.00000 72 D26 -0.01918 0.01018 0.000001000.00000 73 D27 -0.00051 -0.00047 0.000001000.00000 74 D28 0.00797 0.00679 0.000001000.00000 75 D29 0.00047 0.00057 0.000001000.00000 76 D30 0.01915 -0.01008 0.000001000.00000 77 D31 -0.11517 -0.07951 0.000001000.00000 78 D32 -0.07234 -0.08674 0.000001000.00000 79 D33 -0.04595 0.10662 0.000001000.00000 80 D34 -0.00312 0.09939 0.000001000.00000 81 D35 -0.20075 -0.07269 0.000001000.00000 82 D36 -0.15791 -0.07991 0.000001000.00000 83 D37 0.01314 -0.01458 0.000001000.00000 84 D38 0.05827 0.13952 0.000001000.00000 85 D39 -0.11140 -0.06398 0.000001000.00000 86 D40 -0.03114 -0.00373 0.000001000.00000 87 D41 0.01400 0.15037 0.000001000.00000 88 D42 -0.15568 -0.05313 0.000001000.00000 RFO step: Lambda0=7.759022445D-06 Lambda=-1.11530445D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170514 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61154 0.00065 0.00000 -0.00050 -0.00050 2.61103 R2 4.04570 -0.00118 0.00000 0.00245 0.00245 4.04814 R3 2.02946 0.00001 0.00000 -0.00005 -0.00005 2.02941 R4 2.03005 0.00000 0.00000 -0.00014 -0.00014 2.02991 R5 2.60754 0.00023 0.00000 0.00178 0.00178 2.60932 R6 2.03421 -0.00001 0.00000 -0.00027 -0.00027 2.03393 R7 4.05828 0.00012 0.00000 -0.00609 -0.00609 4.05219 R8 2.02948 0.00000 0.00000 0.00001 0.00001 2.02948 R9 2.03004 -0.00006 0.00000 -0.00011 -0.00011 2.02993 R10 2.60767 0.00017 0.00000 0.00151 0.00151 2.60919 R11 2.03005 -0.00006 0.00000 -0.00012 -0.00012 2.02993 R12 2.02947 -0.00001 0.00000 0.00000 0.00000 2.02947 R13 2.61157 0.00062 0.00000 -0.00057 -0.00057 2.61100 R14 2.03420 -0.00001 0.00000 -0.00028 -0.00028 2.03392 R15 2.03006 0.00000 0.00000 -0.00014 -0.00014 2.02992 R16 2.02945 0.00001 0.00000 -0.00005 -0.00005 2.02940 A1 1.80606 0.00007 0.00000 -0.00139 -0.00139 1.80467 A2 2.08591 0.00008 0.00000 0.00132 0.00132 2.08723 A3 2.07411 0.00000 0.00000 0.00074 0.00073 2.07485 A4 1.76652 -0.00024 0.00000 -0.00214 -0.00214 1.76438 A5 1.59539 0.00013 0.00000 -0.00119 -0.00119 1.59420 A6 2.00193 -0.00006 0.00000 0.00035 0.00034 2.00227 A7 2.12691 -0.00031 0.00000 -0.00088 -0.00088 2.12603 A8 2.04802 0.00024 0.00000 0.00095 0.00095 2.04897 A9 2.05007 0.00007 0.00000 -0.00009 -0.00009 2.04998 A10 1.80399 -0.00016 0.00000 0.00007 0.00007 1.80406 A11 2.08803 0.00016 0.00000 0.00028 0.00028 2.08831 A12 2.07586 -0.00003 0.00000 -0.00084 -0.00084 2.07503 A13 1.76943 -0.00030 0.00000 -0.00201 -0.00201 1.76742 A14 1.58854 0.00014 0.00000 0.00252 0.00252 1.59106 A15 2.00094 0.00003 0.00000 0.00030 0.00030 2.00125 A16 1.80378 -0.00012 0.00000 0.00022 0.00022 1.80401 A17 1.58877 0.00012 0.00000 0.00243 0.00243 1.59120 A18 1.76942 -0.00030 0.00000 -0.00202 -0.00202 1.76740 A19 2.07563 -0.00003 0.00000 -0.00068 -0.00068 2.07495 A20 2.08824 0.00015 0.00000 0.00008 0.00008 2.08832 A21 2.00096 0.00004 0.00000 0.00032 0.00033 2.00128 A22 2.12668 -0.00031 0.00000 -0.00070 -0.00070 2.12598 A23 2.05021 0.00007 0.00000 -0.00020 -0.00020 2.05001 A24 2.04814 0.00024 0.00000 0.00090 0.00090 2.04904 A25 1.80595 0.00008 0.00000 -0.00128 -0.00128 1.80467 A26 1.59548 0.00013 0.00000 -0.00115 -0.00115 1.59433 A27 1.76637 -0.00024 0.00000 -0.00215 -0.00215 1.76422 A28 2.07388 0.00000 0.00000 0.00085 0.00085 2.07473 A29 2.08621 0.00007 0.00000 0.00113 0.00113 2.08734 A30 2.00194 -0.00006 0.00000 0.00036 0.00036 2.00230 D1 1.12746 0.00030 0.00000 0.00157 0.00157 1.12904 D2 -1.64499 0.00027 0.00000 0.00165 0.00165 -1.64334 D3 3.07243 0.00009 0.00000 -0.00143 -0.00144 3.07099 D4 0.29997 0.00006 0.00000 -0.00136 -0.00136 0.29862 D5 -0.60489 0.00010 0.00000 0.00357 0.00357 -0.60132 D6 2.90584 0.00007 0.00000 0.00365 0.00365 2.90949 D7 0.00054 0.00000 0.00000 -0.00034 -0.00034 0.00020 D8 -2.09598 -0.00005 0.00000 -0.00068 -0.00067 -2.09665 D9 2.17075 0.00001 0.00000 -0.00052 -0.00052 2.17023 D10 -2.16944 -0.00002 0.00000 -0.00033 -0.00033 -2.16977 D11 2.01722 -0.00007 0.00000 -0.00067 -0.00067 2.01656 D12 0.00077 -0.00001 0.00000 -0.00051 -0.00051 0.00026 D13 2.09730 0.00005 0.00000 -0.00015 -0.00015 2.09715 D14 0.00078 0.00000 0.00000 -0.00049 -0.00049 0.00029 D15 -2.01568 0.00006 0.00000 -0.00033 -0.00033 -2.01601 D16 -1.12672 -0.00019 0.00000 -0.00215 -0.00215 -1.12887 D17 -3.07488 0.00021 0.00000 0.00018 0.00018 -3.07470 D18 0.59683 -0.00013 0.00000 0.00062 0.00061 0.59744 D19 1.64532 -0.00012 0.00000 -0.00202 -0.00202 1.64330 D20 -0.30283 0.00028 0.00000 0.00031 0.00031 -0.30253 D21 -2.91432 -0.00006 0.00000 0.00075 0.00074 -2.91357 D22 0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00006 D23 2.09614 -0.00002 0.00000 0.00000 0.00000 2.09614 D24 -2.17279 0.00002 0.00000 0.00066 0.00066 -2.17213 D25 2.17281 -0.00001 0.00000 -0.00054 -0.00054 2.17227 D26 -2.01432 -0.00003 0.00000 -0.00052 -0.00052 -2.01484 D27 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D28 -2.09618 0.00002 0.00000 0.00012 0.00012 -2.09606 D29 -0.00013 0.00001 0.00000 0.00014 0.00014 0.00001 D30 2.01413 0.00004 0.00000 0.00080 0.00080 2.01493 D31 1.12695 0.00019 0.00000 0.00198 0.00198 1.12893 D32 -1.64522 0.00012 0.00000 0.00178 0.00178 -1.64343 D33 -0.59667 0.00013 0.00000 -0.00082 -0.00082 -0.59749 D34 2.91435 0.00006 0.00000 -0.00102 -0.00102 2.91333 D35 3.07504 -0.00021 0.00000 -0.00035 -0.00035 3.07470 D36 0.30288 -0.00027 0.00000 -0.00054 -0.00054 0.30233 D37 -1.12833 -0.00029 0.00000 -0.00107 -0.00107 -1.12940 D38 0.60398 -0.00009 0.00000 -0.00291 -0.00292 0.60107 D39 -3.07317 -0.00009 0.00000 0.00197 0.00197 -3.07120 D40 1.64425 -0.00026 0.00000 -0.00109 -0.00109 1.64316 D41 -2.90662 -0.00006 0.00000 -0.00294 -0.00294 -2.90956 D42 -0.30059 -0.00006 0.00000 0.00194 0.00194 -0.29865 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.005988 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-1.696867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514899 0.327412 1.126382 2 6 0 -1.986101 0.582976 -0.124279 3 6 0 -0.900586 -0.116962 -0.612471 4 6 0 0.685740 0.435886 0.720218 5 6 0 0.072411 1.300287 1.605109 6 6 0 -0.930064 0.879443 2.457740 7 1 0 -3.317845 0.936570 1.497204 8 1 0 -2.196701 1.542321 -0.564450 9 1 0 0.131142 2.353507 1.391325 10 1 0 -0.885973 -0.116115 2.858730 11 1 0 -1.427537 1.594851 3.085434 12 1 0 -2.508322 -0.681063 1.496251 13 1 0 -0.479146 0.151544 -1.563090 14 1 0 -0.789964 -1.152589 -0.349549 15 1 0 0.828686 -0.588476 1.010276 16 1 0 1.417548 0.812650 0.030381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381699 0.000000 3 C 2.413935 1.380793 0.000000 4 C 3.228131 2.805984 2.144325 0.000000 5 C 2.805323 2.782587 2.805882 1.380722 0.000000 6 C 2.142185 2.805340 3.227985 2.413824 1.381682 7 H 1.073920 2.127857 3.376951 4.108903 3.411417 8 H 2.106221 1.076311 2.106048 3.344105 3.148720 9 H 3.343171 3.148739 3.344081 2.105999 1.076302 10 H 2.418914 3.255357 3.471231 2.710760 2.120438 11 H 2.574227 3.411472 4.108830 3.376890 2.127903 12 H 1.074182 2.120525 2.711040 3.471575 3.255423 13 H 3.377644 2.127728 1.073957 2.579013 3.414866 14 H 2.710014 2.119829 1.074192 2.417718 3.252842 15 H 3.468702 3.253082 2.417853 1.074191 2.119718 16 H 4.111060 3.414894 2.578988 1.073950 2.127664 6 7 8 9 10 6 C 0.000000 7 H 2.574372 0.000000 8 H 3.343263 2.423698 0.000000 9 H 2.106244 3.730205 3.146733 0.000000 10 H 1.074185 2.979245 4.023255 3.047431 0.000000 11 H 1.073912 2.555205 3.730419 2.423849 1.808893 12 H 2.418789 1.808884 3.047463 4.023232 2.192608 13 H 4.110990 4.247337 2.425188 3.734924 4.448555 14 H 3.468380 3.763676 3.047561 4.021416 3.372914 15 H 2.709824 4.444838 4.021570 3.047463 2.565144 16 H 3.377546 4.958918 3.734841 2.425129 3.764090 11 12 13 14 15 11 H 0.000000 12 H 2.978822 0.000000 13 H 4.958967 3.764354 0.000000 14 H 4.444551 2.565555 1.808329 0.000000 15 H 3.763475 3.373481 2.979978 2.188008 0.000000 16 H 4.247316 4.448866 2.563915 2.979869 1.808343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071464 1.206734 -0.177995 2 6 0 1.391339 -0.000665 0.412732 3 6 0 1.071762 -1.207201 -0.177802 4 6 0 -1.072563 -1.206558 -0.177657 5 6 0 -1.391248 0.000159 0.412824 6 6 0 -1.070722 1.207266 -0.178107 7 1 0 1.278258 2.123025 0.342535 8 1 0 1.573435 -0.000190 1.473528 9 1 0 -1.573298 0.000831 1.473618 10 1 0 -1.095928 1.283270 -1.249304 11 1 0 -1.276947 2.123815 0.342177 12 1 0 1.096680 1.283038 -1.249167 13 1 0 1.281330 -2.124310 0.340248 14 1 0 1.093432 -1.282515 -1.249131 15 1 0 -1.094576 -1.281873 -1.248977 16 1 0 -1.282584 -2.123497 0.340497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335760 3.7506024 2.3755508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7280784545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000013 -0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602796436 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565912 0.000077673 0.000346479 2 6 -0.000165529 0.000280192 -0.000083687 3 6 -0.000136151 -0.000344371 -0.000091744 4 6 0.000252525 -0.000247646 0.000178267 5 6 -0.000026972 0.000378857 0.000089261 6 6 -0.000411651 -0.000259657 -0.000457799 7 1 -0.000048406 -0.000081705 0.000023483 8 1 0.000129973 0.000107782 0.000008010 9 1 -0.000069479 0.000047946 -0.000154438 10 1 -0.000012885 -0.000012997 0.000028369 11 1 0.000018844 -0.000053155 0.000078582 12 1 -0.000018615 -0.000018854 0.000012920 13 1 0.000157984 0.000132032 0.000131903 14 1 -0.000052913 -0.000013934 0.000009336 15 1 -0.000001991 -0.000002126 0.000040855 16 1 -0.000180646 0.000009962 -0.000159797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565912 RMS 0.000186171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501969 RMS 0.000101242 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05145 0.00467 0.01173 0.01284 0.01495 Eigenvalues --- 0.02325 0.03691 0.04111 0.04903 0.05733 Eigenvalues --- 0.06107 0.06154 0.06247 0.07062 0.07537 Eigenvalues --- 0.07681 0.08165 0.08250 0.08567 0.08716 Eigenvalues --- 0.09419 0.10368 0.14559 0.14958 0.15307 Eigenvalues --- 0.15834 0.19194 0.30033 0.33788 0.34432 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34443 Eigenvalues --- 0.34443 0.34489 0.34598 0.35321 0.36405 Eigenvalues --- 0.40156 0.548791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D41 R10 R5 1 0.65451 -0.39413 0.16577 -0.15426 -0.15388 D6 A14 A17 D18 D33 1 -0.15309 -0.14742 -0.14431 -0.13988 0.13375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08259 0.13203 0.00002 -0.05145 2 R2 -0.47006 -0.39413 -0.00001 0.00467 3 R3 0.00268 0.00267 -0.00005 0.01173 4 R4 0.00151 0.00380 0.00009 0.01284 5 R5 -0.09612 -0.15388 0.00001 0.01495 6 R6 -0.00148 -0.01222 -0.00003 0.02325 7 R7 0.65166 0.65451 0.00000 0.03691 8 R8 -0.00637 0.00086 0.00004 0.04111 9 R9 -0.00514 -0.00681 0.00000 0.04903 10 R10 -0.08839 -0.15426 0.00014 0.05733 11 R11 -0.00514 -0.00681 0.00000 0.06107 12 R12 -0.00637 0.00046 0.00000 0.06154 13 R13 0.08232 0.13162 0.00000 0.06247 14 R14 -0.00148 -0.01255 -0.00001 0.07062 15 R15 0.00151 0.00391 0.00007 0.07537 16 R16 0.00268 0.00232 -0.00002 0.07681 17 A1 0.13224 0.08402 0.00004 0.08165 18 A2 -0.04316 -0.06186 0.00000 0.08250 19 A3 -0.00611 -0.01374 0.00000 0.08567 20 A4 0.04197 0.00976 0.00000 0.08716 21 A5 -0.02647 0.06753 0.00007 0.09419 22 A6 -0.02911 -0.00508 0.00006 0.10368 23 A7 0.00307 0.07871 -0.00034 0.14559 24 A8 -0.00489 -0.04418 -0.00001 0.14958 25 A9 -0.01092 -0.01866 -0.00014 0.15307 26 A10 -0.07308 -0.09546 0.00002 0.15834 27 A11 0.03097 0.02919 -0.00001 0.19194 28 A12 0.01027 0.04543 -0.00064 0.30033 29 A13 -0.03870 0.06665 0.00006 0.33788 30 A14 -0.02341 -0.14742 0.00000 0.34432 31 A15 0.02876 0.01415 0.00000 0.34436 32 A16 -0.07289 -0.09620 0.00000 0.34436 33 A17 -0.02468 -0.14431 0.00000 0.34441 34 A18 -0.03964 0.06608 0.00001 0.34441 35 A19 0.01074 0.04702 0.00003 0.34443 36 A20 0.03201 0.02685 -0.00001 0.34443 37 A21 0.02821 0.01421 0.00002 0.34489 38 A22 0.00260 0.08260 -0.00001 0.34598 39 A23 -0.01190 -0.02059 0.00000 0.35321 40 A24 -0.00451 -0.04589 0.00040 0.36405 41 A25 0.13166 0.08518 -0.00022 0.40156 42 A26 -0.02640 0.07115 0.00031 0.54879 43 A27 0.04219 0.00644 0.000001000.00000 44 A28 -0.00661 -0.01466 0.000001000.00000 45 A29 -0.04252 -0.06193 0.000001000.00000 46 A30 -0.02911 -0.00476 0.000001000.00000 47 D1 -0.01012 0.01612 0.000001000.00000 48 D2 0.03109 -0.02719 0.000001000.00000 49 D3 0.11439 0.05777 0.000001000.00000 50 D4 0.15561 0.01447 0.000001000.00000 51 D5 -0.05559 -0.10979 0.000001000.00000 52 D6 -0.01438 -0.15309 0.000001000.00000 53 D7 -0.00046 -0.00591 0.000001000.00000 54 D8 -0.00774 -0.02532 0.000001000.00000 55 D9 0.02310 -0.03745 0.000001000.00000 56 D10 -0.02349 0.02459 0.000001000.00000 57 D11 -0.03077 0.00518 0.000001000.00000 58 D12 0.00008 -0.00695 0.000001000.00000 59 D13 0.00741 0.01320 0.000001000.00000 60 D14 0.00013 -0.00621 0.000001000.00000 61 D15 0.03097 -0.01833 0.000001000.00000 62 D16 0.11416 0.07727 0.000001000.00000 63 D17 0.19910 0.04753 0.000001000.00000 64 D18 0.04616 -0.13988 0.000001000.00000 65 D19 0.07413 0.11549 0.000001000.00000 66 D20 0.15908 0.08575 0.000001000.00000 67 D21 0.00614 -0.10166 0.000001000.00000 68 D22 0.00034 -0.00019 0.000001000.00000 69 D23 -0.00731 -0.00811 0.000001000.00000 70 D24 0.01130 -0.01900 0.000001000.00000 71 D25 -0.01146 0.02174 0.000001000.00000 72 D26 -0.01911 0.01382 0.000001000.00000 73 D27 -0.00050 0.00294 0.000001000.00000 74 D28 0.00813 0.01014 0.000001000.00000 75 D29 0.00048 0.00222 0.000001000.00000 76 D30 0.01910 -0.00867 0.000001000.00000 77 D31 -0.11592 -0.07963 0.000001000.00000 78 D32 -0.07266 -0.11823 0.000001000.00000 79 D33 -0.04668 0.13375 0.000001000.00000 80 D34 -0.00342 0.09514 0.000001000.00000 81 D35 -0.20140 -0.05223 0.000001000.00000 82 D36 -0.15814 -0.09084 0.000001000.00000 83 D37 0.01378 -0.00844 0.000001000.00000 84 D38 0.05881 0.12213 0.000001000.00000 85 D39 -0.11092 -0.04675 0.000001000.00000 86 D40 -0.03094 0.03520 0.000001000.00000 87 D41 0.01409 0.16577 0.000001000.00000 88 D42 -0.15564 -0.00311 0.000001000.00000 RFO step: Lambda0=1.077929258D-08 Lambda=-4.49354497D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128635 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 0.00005 0.00000 -0.00029 -0.00029 2.61074 R2 4.04814 -0.00050 0.00000 0.00029 0.00029 4.04843 R3 2.02941 0.00000 0.00000 -0.00007 -0.00007 2.02935 R4 2.02991 0.00002 0.00000 0.00004 0.00004 2.02995 R5 2.60932 0.00006 0.00000 -0.00036 -0.00036 2.60896 R6 2.03393 0.00007 0.00000 -0.00002 -0.00002 2.03391 R7 4.05219 -0.00008 0.00000 0.00180 0.00180 4.05399 R8 2.02948 -0.00002 0.00000 -0.00009 -0.00009 2.02939 R9 2.02993 0.00001 0.00000 0.00007 0.00007 2.03000 R10 2.60919 0.00013 0.00000 -0.00007 -0.00007 2.60911 R11 2.02993 0.00001 0.00000 0.00008 0.00008 2.03000 R12 2.02947 -0.00002 0.00000 -0.00007 -0.00007 2.02940 R13 2.61100 0.00006 0.00000 -0.00022 -0.00021 2.61079 R14 2.03392 0.00007 0.00000 0.00000 0.00000 2.03392 R15 2.02992 0.00002 0.00000 0.00004 0.00004 2.02996 R16 2.02940 0.00000 0.00000 -0.00005 -0.00005 2.02935 A1 1.80467 0.00006 0.00000 -0.00057 -0.00057 1.80410 A2 2.08723 0.00003 0.00000 0.00054 0.00054 2.08776 A3 2.07485 -0.00002 0.00000 -0.00006 -0.00006 2.07479 A4 1.76438 -0.00010 0.00000 -0.00106 -0.00106 1.76332 A5 1.59420 0.00008 0.00000 0.00036 0.00036 1.59456 A6 2.00227 -0.00003 0.00000 0.00018 0.00018 2.00245 A7 2.12603 -0.00026 0.00000 -0.00074 -0.00075 2.12528 A8 2.04897 0.00016 0.00000 0.00052 0.00052 2.04949 A9 2.04998 0.00009 0.00000 0.00008 0.00008 2.05006 A10 1.80406 -0.00003 0.00000 -0.00086 -0.00086 1.80319 A11 2.08831 0.00006 0.00000 0.00026 0.00026 2.08856 A12 2.07503 -0.00002 0.00000 0.00012 0.00012 2.07514 A13 1.76742 -0.00019 0.00000 -0.00170 -0.00170 1.76572 A14 1.59106 0.00010 0.00000 0.00077 0.00077 1.59183 A15 2.00125 0.00003 0.00000 0.00059 0.00059 2.00183 A16 1.80401 -0.00004 0.00000 -0.00084 -0.00084 1.80317 A17 1.59120 0.00010 0.00000 0.00071 0.00071 1.59192 A18 1.76740 -0.00019 0.00000 -0.00175 -0.00175 1.76565 A19 2.07495 -0.00001 0.00000 0.00040 0.00040 2.07535 A20 2.08832 0.00006 0.00000 0.00008 0.00008 2.08840 A21 2.00128 0.00002 0.00000 0.00053 0.00053 2.00182 A22 2.12598 -0.00027 0.00000 -0.00040 -0.00040 2.12558 A23 2.05001 0.00010 0.00000 -0.00009 -0.00009 2.04993 A24 2.04904 0.00016 0.00000 0.00029 0.00029 2.04933 A25 1.80467 0.00005 0.00000 -0.00053 -0.00053 1.80414 A26 1.59433 0.00008 0.00000 0.00027 0.00027 1.59461 A27 1.76422 -0.00009 0.00000 -0.00096 -0.00096 1.76326 A28 2.07473 -0.00001 0.00000 0.00025 0.00025 2.07498 A29 2.08734 0.00002 0.00000 0.00024 0.00024 2.08758 A30 2.00230 -0.00003 0.00000 0.00015 0.00015 2.00245 D1 1.12904 0.00016 0.00000 0.00249 0.00249 1.13153 D2 -1.64334 0.00017 0.00000 0.00289 0.00289 -1.64044 D3 3.07099 0.00009 0.00000 0.00103 0.00103 3.07202 D4 0.29862 0.00010 0.00000 0.00143 0.00143 0.30005 D5 -0.60132 0.00003 0.00000 0.00242 0.00242 -0.59889 D6 2.90949 0.00004 0.00000 0.00283 0.00283 2.91232 D7 0.00020 0.00000 0.00000 -0.00085 -0.00085 -0.00064 D8 -2.09665 -0.00002 0.00000 -0.00110 -0.00110 -2.09775 D9 2.17023 0.00001 0.00000 -0.00120 -0.00120 2.16903 D10 -2.16977 -0.00001 0.00000 -0.00076 -0.00076 -2.17054 D11 2.01656 -0.00003 0.00000 -0.00101 -0.00101 2.01554 D12 0.00026 0.00000 0.00000 -0.00112 -0.00112 -0.00086 D13 2.09715 0.00002 0.00000 -0.00090 -0.00090 2.09625 D14 0.00029 0.00000 0.00000 -0.00115 -0.00115 -0.00086 D15 -2.01601 0.00003 0.00000 -0.00125 -0.00125 -2.01726 D16 -1.12887 -0.00011 0.00000 -0.00179 -0.00179 -1.13066 D17 -3.07470 0.00012 0.00000 0.00081 0.00081 -3.07389 D18 0.59744 -0.00001 0.00000 -0.00134 -0.00134 0.59610 D19 1.64330 -0.00011 0.00000 -0.00211 -0.00211 1.64120 D20 -0.30253 0.00012 0.00000 0.00049 0.00049 -0.30203 D21 -2.91357 -0.00001 0.00000 -0.00166 -0.00166 -2.91523 D22 0.00006 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D23 2.09614 0.00001 0.00000 0.00026 0.00026 2.09640 D24 -2.17213 0.00003 0.00000 0.00077 0.00077 -2.17136 D25 2.17227 -0.00003 0.00000 -0.00101 -0.00101 2.17126 D26 -2.01484 -0.00003 0.00000 -0.00053 -0.00053 -2.01536 D27 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D28 -2.09606 0.00000 0.00000 -0.00043 -0.00043 -2.09649 D29 0.00001 0.00000 0.00000 0.00005 0.00005 0.00007 D30 2.01493 0.00003 0.00000 0.00056 0.00056 2.01549 D31 1.12893 0.00011 0.00000 0.00164 0.00164 1.13057 D32 -1.64343 0.00011 0.00000 0.00219 0.00219 -1.64124 D33 -0.59749 0.00002 0.00000 0.00116 0.00116 -0.59633 D34 2.91333 0.00002 0.00000 0.00171 0.00171 2.91504 D35 3.07470 -0.00012 0.00000 -0.00109 -0.00109 3.07361 D36 0.30233 -0.00012 0.00000 -0.00054 -0.00054 0.30180 D37 -1.12940 -0.00015 0.00000 -0.00125 -0.00125 -1.13064 D38 0.60107 -0.00003 0.00000 -0.00115 -0.00115 0.59991 D39 -3.07120 -0.00008 0.00000 0.00020 0.00020 -3.07100 D40 1.64316 -0.00016 0.00000 -0.00187 -0.00187 1.64129 D41 -2.90956 -0.00004 0.00000 -0.00178 -0.00178 -2.91134 D42 -0.29865 -0.00010 0.00000 -0.00042 -0.00042 -0.29907 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.004560 0.001800 NO RMS Displacement 0.001287 0.001200 NO Predicted change in Energy=-2.240272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514603 0.326901 1.126155 2 6 0 -1.985610 0.583881 -0.123961 3 6 0 -0.901221 -0.117168 -0.612525 4 6 0 0.685866 0.435488 0.720870 5 6 0 0.071930 1.300576 1.604605 6 6 0 -0.929939 0.879585 2.457692 7 1 0 -3.317290 0.935601 1.498186 8 1 0 -2.194288 1.544277 -0.562723 9 1 0 0.129325 2.353496 1.388975 10 1 0 -0.885483 -0.115814 2.859098 11 1 0 -1.428460 1.594960 3.084545 12 1 0 -2.507327 -0.681912 1.495155 13 1 0 -0.478288 0.152119 -1.562204 14 1 0 -0.791680 -1.153028 -0.349928 15 1 0 0.828956 -0.588718 1.011559 16 1 0 1.416502 0.811996 0.029712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.413133 1.380602 0.000000 4 C 3.227855 2.805805 2.145277 0.000000 5 C 2.804837 2.781198 2.805831 1.380682 0.000000 6 C 2.142338 2.804784 3.228092 2.413420 1.381568 7 H 1.073885 2.128013 3.376509 4.108477 3.410475 8 H 2.106399 1.076299 2.105920 3.342501 3.145226 9 H 3.341635 3.145388 3.342485 2.105910 1.076305 10 H 2.419322 3.255532 3.471659 2.710182 2.120507 11 H 2.573514 3.409869 4.108247 3.376642 2.127923 12 H 1.074205 2.120367 2.709397 3.470530 3.254966 13 H 3.377041 2.127670 1.073908 2.578368 3.413265 14 H 2.708777 2.119760 1.074227 2.419325 3.253644 15 H 3.468556 3.253640 2.419405 1.074230 2.119959 16 H 4.109877 3.413212 2.578304 1.073912 2.127645 6 7 8 9 10 6 C 0.000000 7 H 2.573565 0.000000 8 H 3.341153 2.424658 0.000000 9 H 2.106326 3.728472 3.140563 0.000000 10 H 1.074208 2.978462 4.022155 3.047719 0.000000 11 H 1.073886 2.553226 3.727148 2.424259 1.808977 12 H 2.419278 1.808977 3.047749 4.022054 2.193442 13 H 4.110081 4.247325 2.425226 3.731583 4.448090 14 H 3.468914 3.762526 3.047630 4.020914 3.373790 15 H 2.709414 4.444289 4.020949 3.047712 2.564438 16 H 3.377193 4.957870 3.731624 2.425003 3.763693 11 12 13 14 15 11 H 0.000000 12 H 2.978970 0.000000 13 H 4.957510 3.762985 0.000000 14 H 4.444383 2.563148 1.808656 0.000000 15 H 3.763197 3.372438 2.980265 2.190561 0.000000 16 H 4.247216 4.446990 2.561223 2.980187 1.808654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070819 1.206883 -0.178471 2 6 0 1.390543 0.000217 0.413473 3 6 0 1.073044 -1.206249 -0.177879 4 6 0 -1.072233 -1.206906 -0.178242 5 6 0 -1.390654 -0.000653 0.413235 6 6 0 -1.071519 1.206514 -0.178060 7 1 0 1.276236 2.123929 0.341202 8 1 0 1.570045 0.000763 1.474699 9 1 0 -1.570518 -0.000536 1.474405 10 1 0 -1.097313 1.282546 -1.249263 11 1 0 -1.276990 2.123053 0.342485 12 1 0 1.096128 1.282003 -1.249747 13 1 0 1.281250 -2.123393 0.340556 14 1 0 1.095846 -1.281145 -1.249249 15 1 0 -1.094714 -1.281890 -1.249617 16 1 0 -1.279973 -2.124161 0.340191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343501 3.7510922 2.3765064 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7476265061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000023 -0.000294 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799641 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541867 0.000161794 0.000571548 2 6 -0.000155252 0.000158772 -0.000184689 3 6 -0.000025858 -0.000277539 -0.000119941 4 6 0.000193024 -0.000137573 0.000138382 5 6 0.000147546 0.000229300 0.000012759 6 6 -0.000624247 -0.000255569 -0.000433857 7 1 -0.000077061 -0.000076747 0.000000720 8 1 0.000056191 0.000080269 -0.000002150 9 1 -0.000045988 0.000045761 -0.000098395 10 1 0.000017991 0.000012568 0.000038750 11 1 0.000052588 -0.000042808 0.000117323 12 1 -0.000064915 -0.000013991 -0.000017268 13 1 0.000123572 0.000077879 0.000076633 14 1 -0.000018690 0.000019315 -0.000003350 15 1 -0.000016285 0.000029053 0.000018185 16 1 -0.000104483 -0.000010484 -0.000114650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624247 RMS 0.000189790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491851 RMS 0.000082897 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05200 0.00464 0.01205 0.01493 0.01697 Eigenvalues --- 0.02536 0.03691 0.04893 0.04979 0.05258 Eigenvalues --- 0.06109 0.06155 0.06250 0.07014 0.07354 Eigenvalues --- 0.07683 0.08092 0.08247 0.08563 0.08683 Eigenvalues --- 0.09240 0.10309 0.12874 0.14954 0.15244 Eigenvalues --- 0.15822 0.19184 0.27444 0.33789 0.34427 Eigenvalues --- 0.34436 0.34436 0.34438 0.34441 0.34442 Eigenvalues --- 0.34443 0.34488 0.34598 0.35317 0.35796 Eigenvalues --- 0.39950 0.546151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 R5 1 0.67608 -0.36708 -0.18190 0.16795 -0.16180 R10 D21 D34 D41 A14 1 -0.15525 -0.14858 0.14005 0.13606 -0.13465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08259 0.11617 0.00021 -0.05200 2 R2 -0.46992 -0.36708 -0.00004 0.00464 3 R3 0.00268 0.00079 -0.00005 0.01205 4 R4 0.00152 0.00485 0.00002 0.01493 5 R5 -0.09613 -0.16180 -0.00009 0.01697 6 R6 -0.00148 -0.01131 -0.00003 0.02536 7 R7 0.65178 0.67608 -0.00001 0.03691 8 R8 -0.00637 -0.00135 -0.00003 0.04893 9 R9 -0.00513 -0.00466 0.00006 0.04979 10 R10 -0.08839 -0.15525 0.00015 0.05258 11 R11 -0.00513 -0.00448 -0.00001 0.06109 12 R12 -0.00637 -0.00128 0.00000 0.06155 13 R13 0.08234 0.11747 -0.00001 0.06250 14 R14 -0.00148 -0.01105 -0.00003 0.07014 15 R15 0.00152 0.00488 -0.00010 0.07354 16 R16 0.00268 0.00081 0.00001 0.07683 17 A1 0.13221 0.06571 0.00003 0.08092 18 A2 -0.04298 -0.04624 0.00000 0.08247 19 A3 -0.00608 -0.01989 0.00001 0.08563 20 A4 0.04182 -0.02244 0.00002 0.08683 21 A5 -0.02638 0.08623 0.00008 0.09240 22 A6 -0.02907 0.00220 0.00006 0.10309 23 A7 0.00311 0.05848 -0.00034 0.12874 24 A8 -0.00493 -0.03297 0.00001 0.14954 25 A9 -0.01092 -0.01207 -0.00003 0.15244 26 A10 -0.07313 -0.11346 0.00001 0.15822 27 A11 0.03079 0.03489 0.00000 0.19184 28 A12 0.01025 0.05119 -0.00043 0.27444 29 A13 -0.03875 0.02579 -0.00001 0.33789 30 A14 -0.02338 -0.13465 -0.00004 0.34427 31 A15 0.02873 0.02681 0.00000 0.34436 32 A16 -0.07295 -0.11349 0.00000 0.34436 33 A17 -0.02462 -0.13187 -0.00001 0.34438 34 A18 -0.03972 0.02386 0.00000 0.34441 35 A19 0.01069 0.06018 0.00000 0.34442 36 A20 0.03185 0.02703 0.00001 0.34443 37 A21 0.02817 0.02578 0.00000 0.34488 38 A22 0.00256 0.07242 0.00000 0.34598 39 A23 -0.01188 -0.01909 -0.00008 0.35317 40 A24 -0.00451 -0.04105 0.00018 0.35796 41 A25 0.13164 0.06810 -0.00001 0.39950 42 A26 -0.02633 0.08793 0.00040 0.54615 43 A27 0.04207 -0.02324 0.000001000.00000 44 A28 -0.00658 -0.01207 0.000001000.00000 45 A29 -0.04236 -0.05488 0.000001000.00000 46 A30 -0.02907 0.00180 0.000001000.00000 47 D1 -0.00981 0.07853 0.000001000.00000 48 D2 0.03136 0.04102 0.000001000.00000 49 D3 0.11461 0.07476 0.000001000.00000 50 D4 0.15577 0.03725 0.000001000.00000 51 D5 -0.05537 -0.05663 0.000001000.00000 52 D6 -0.01420 -0.09413 0.000001000.00000 53 D7 -0.00052 -0.02851 0.000001000.00000 54 D8 -0.00787 -0.05261 0.000001000.00000 55 D9 0.02291 -0.07167 0.000001000.00000 56 D10 -0.02340 0.00572 0.000001000.00000 57 D11 -0.03075 -0.01838 0.000001000.00000 58 D12 0.00003 -0.03744 0.000001000.00000 59 D13 0.00742 -0.01346 0.000001000.00000 60 D14 0.00007 -0.03756 0.000001000.00000 61 D15 0.03085 -0.05662 0.000001000.00000 62 D16 0.11404 0.02897 0.000001000.00000 63 D17 0.19912 0.06010 0.000001000.00000 64 D18 0.04603 -0.18190 0.000001000.00000 65 D19 0.07407 0.06229 0.000001000.00000 66 D20 0.15915 0.09342 0.000001000.00000 67 D21 0.00606 -0.14858 0.000001000.00000 68 D22 0.00036 -0.00490 0.000001000.00000 69 D23 -0.00735 0.00165 0.000001000.00000 70 D24 0.01125 0.00075 0.000001000.00000 71 D25 -0.01139 -0.00107 0.000001000.00000 72 D26 -0.01910 0.00548 0.000001000.00000 73 D27 -0.00049 0.00458 0.000001000.00000 74 D28 0.00820 -0.00133 0.000001000.00000 75 D29 0.00048 0.00522 0.000001000.00000 76 D30 0.01909 0.00432 0.000001000.00000 77 D31 -0.11579 -0.03675 0.000001000.00000 78 D32 -0.07258 -0.06465 0.000001000.00000 79 D33 -0.04653 0.16795 0.000001000.00000 80 D34 -0.00332 0.14005 0.000001000.00000 81 D35 -0.20142 -0.07401 0.000001000.00000 82 D36 -0.15821 -0.10191 0.000001000.00000 83 D37 0.01353 -0.03745 0.000001000.00000 84 D38 0.05866 0.10376 0.000001000.00000 85 D39 -0.11106 -0.03024 0.000001000.00000 86 D40 -0.03115 -0.00516 0.000001000.00000 87 D41 0.01398 0.13606 0.000001000.00000 88 D42 -0.15574 0.00206 0.000001000.00000 RFO step: Lambda0=8.719765384D-07 Lambda=-3.81603000D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167821 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00022 0.00000 0.00009 0.00009 2.61083 R2 4.04843 -0.00049 0.00000 -0.00146 -0.00146 4.04697 R3 2.02935 0.00001 0.00000 0.00002 0.00002 2.02937 R4 2.02995 0.00001 0.00000 -0.00004 -0.00004 2.02991 R5 2.60896 0.00016 0.00000 0.00106 0.00106 2.61002 R6 2.03391 0.00006 0.00000 0.00005 0.00005 2.03396 R7 4.05399 -0.00002 0.00000 -0.00448 -0.00448 4.04951 R8 2.02939 0.00000 0.00000 0.00001 0.00001 2.02940 R9 2.03000 -0.00002 0.00000 -0.00003 -0.00003 2.02996 R10 2.60911 0.00008 0.00000 0.00061 0.00061 2.60972 R11 2.03000 -0.00002 0.00000 -0.00005 -0.00005 2.02995 R12 2.02940 0.00000 0.00000 0.00001 0.00001 2.02941 R13 2.61079 0.00021 0.00000 0.00014 0.00014 2.61093 R14 2.03392 0.00006 0.00000 0.00006 0.00006 2.03398 R15 2.02996 0.00000 0.00000 -0.00006 -0.00006 2.02990 R16 2.02935 0.00002 0.00000 0.00003 0.00003 2.02938 A1 1.80410 0.00005 0.00000 -0.00031 -0.00031 1.80379 A2 2.08776 0.00001 0.00000 0.00097 0.00097 2.08874 A3 2.07479 -0.00002 0.00000 -0.00053 -0.00053 2.07426 A4 1.76332 -0.00003 0.00000 -0.00049 -0.00049 1.76283 A5 1.59456 0.00007 0.00000 0.00002 0.00002 1.59459 A6 2.00245 -0.00003 0.00000 -0.00009 -0.00009 2.00236 A7 2.12528 -0.00015 0.00000 -0.00101 -0.00101 2.12427 A8 2.04949 0.00008 0.00000 0.00027 0.00027 2.04976 A9 2.05006 0.00006 0.00000 0.00006 0.00006 2.05012 A10 1.80319 -0.00004 0.00000 0.00038 0.00038 1.80357 A11 2.08856 0.00005 0.00000 -0.00007 -0.00007 2.08849 A12 2.07514 -0.00001 0.00000 -0.00034 -0.00034 2.07480 A13 1.76572 -0.00011 0.00000 -0.00151 -0.00151 1.76421 A14 1.59183 0.00005 0.00000 0.00171 0.00171 1.59354 A15 2.00183 0.00001 0.00000 0.00015 0.00015 2.00199 A16 1.80317 -0.00002 0.00000 0.00033 0.00033 1.80350 A17 1.59192 0.00004 0.00000 0.00185 0.00185 1.59377 A18 1.76565 -0.00011 0.00000 -0.00160 -0.00160 1.76405 A19 2.07535 -0.00001 0.00000 -0.00024 -0.00024 2.07511 A20 2.08840 0.00005 0.00000 -0.00021 -0.00021 2.08819 A21 2.00182 0.00001 0.00000 0.00020 0.00020 2.00202 A22 2.12558 -0.00015 0.00000 -0.00059 -0.00059 2.12499 A23 2.04993 0.00006 0.00000 -0.00024 -0.00025 2.04968 A24 2.04933 0.00008 0.00000 0.00018 0.00018 2.04951 A25 1.80414 0.00006 0.00000 -0.00005 -0.00005 1.80409 A26 1.59461 0.00006 0.00000 -0.00032 -0.00032 1.59429 A27 1.76326 -0.00003 0.00000 -0.00018 -0.00018 1.76309 A28 2.07498 -0.00002 0.00000 0.00003 0.00003 2.07500 A29 2.08758 0.00001 0.00000 0.00037 0.00037 2.08794 A30 2.00245 -0.00003 0.00000 -0.00014 -0.00014 2.00231 D1 1.13153 0.00007 0.00000 0.00116 0.00116 1.13269 D2 -1.64044 0.00009 0.00000 0.00320 0.00320 -1.63724 D3 3.07202 0.00008 0.00000 0.00080 0.00080 3.07281 D4 0.30005 0.00009 0.00000 0.00284 0.00284 0.30289 D5 -0.59889 -0.00003 0.00000 0.00149 0.00149 -0.59740 D6 2.91232 -0.00001 0.00000 0.00353 0.00353 2.91586 D7 -0.00064 0.00000 0.00000 -0.00194 -0.00194 -0.00259 D8 -2.09775 0.00000 0.00000 -0.00187 -0.00187 -2.09962 D9 2.16903 0.00002 0.00000 -0.00163 -0.00163 2.16740 D10 -2.17054 -0.00002 0.00000 -0.00269 -0.00269 -2.17322 D11 2.01554 -0.00002 0.00000 -0.00261 -0.00261 2.01293 D12 -0.00086 0.00000 0.00000 -0.00237 -0.00237 -0.00323 D13 2.09625 0.00001 0.00000 -0.00254 -0.00254 2.09371 D14 -0.00086 0.00000 0.00000 -0.00247 -0.00247 -0.00333 D15 -2.01726 0.00003 0.00000 -0.00223 -0.00223 -2.01949 D16 -1.13066 -0.00004 0.00000 0.00008 0.00008 -1.13057 D17 -3.07389 0.00010 0.00000 0.00174 0.00174 -3.07215 D18 0.59610 0.00000 0.00000 0.00223 0.00223 0.59832 D19 1.64120 -0.00005 0.00000 -0.00192 -0.00192 1.63928 D20 -0.30203 0.00009 0.00000 -0.00026 -0.00026 -0.30230 D21 -2.91523 -0.00002 0.00000 0.00023 0.00023 -2.91501 D22 -0.00016 0.00000 0.00000 -0.00131 -0.00131 -0.00147 D23 2.09640 -0.00001 0.00000 -0.00098 -0.00098 2.09542 D24 -2.17136 0.00000 0.00000 -0.00054 -0.00054 -2.17190 D25 2.17126 0.00000 0.00000 -0.00188 -0.00188 2.16939 D26 -2.01536 -0.00001 0.00000 -0.00154 -0.00154 -2.01690 D27 0.00006 0.00000 0.00000 -0.00110 -0.00110 -0.00104 D28 -2.09649 0.00000 0.00000 -0.00151 -0.00151 -2.09800 D29 0.00007 0.00000 0.00000 -0.00117 -0.00117 -0.00110 D30 2.01549 0.00000 0.00000 -0.00073 -0.00074 2.01476 D31 1.13057 0.00004 0.00000 0.00086 0.00086 1.13143 D32 -1.64124 0.00005 0.00000 0.00281 0.00281 -1.63843 D33 -0.59633 0.00001 0.00000 -0.00146 -0.00146 -0.59779 D34 2.91504 0.00002 0.00000 0.00049 0.00049 2.91553 D35 3.07361 -0.00009 0.00000 -0.00100 -0.00100 3.07260 D36 0.30180 -0.00008 0.00000 0.00095 0.00095 0.30274 D37 -1.13064 -0.00009 0.00000 0.00092 0.00092 -1.12973 D38 0.59991 0.00001 0.00000 0.00052 0.00052 0.60043 D39 -3.07100 -0.00010 0.00000 0.00099 0.00099 -3.07001 D40 1.64129 -0.00010 0.00000 -0.00112 -0.00112 1.64017 D41 -2.91134 0.00000 0.00000 -0.00152 -0.00152 -2.91286 D42 -0.29907 -0.00011 0.00000 -0.00104 -0.00104 -0.30011 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004947 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-1.471819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514102 0.326297 1.126474 2 6 0 -1.985403 0.584683 -0.123532 3 6 0 -0.900412 -0.116589 -0.612016 4 6 0 0.684793 0.434188 0.720584 5 6 0 0.071614 1.300650 1.604000 6 6 0 -0.930417 0.880351 2.457361 7 1 0 -3.317414 0.933373 1.499841 8 1 0 -2.192689 1.546131 -0.560717 9 1 0 0.128394 2.353223 1.386357 10 1 0 -0.886112 -0.114727 2.859496 11 1 0 -1.429453 1.596023 3.083496 12 1 0 -2.504948 -0.682811 1.494560 13 1 0 -0.476027 0.154091 -1.560657 14 1 0 -0.792536 -1.153067 -0.351244 15 1 0 0.828208 -0.589517 1.012768 16 1 0 1.414893 0.809941 0.028441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381593 0.000000 3 C 2.412984 1.381161 0.000000 4 C 3.226347 2.804484 2.142908 0.000000 5 C 2.804162 2.779982 2.804306 1.381003 0.000000 6 C 2.141564 2.803823 3.227362 2.413371 1.381645 7 H 1.073897 2.128656 3.377019 4.107808 3.410462 8 H 2.106636 1.076327 2.106478 3.340368 3.142186 9 H 3.340472 3.142552 3.339447 2.106069 1.076337 10 H 2.418309 3.255160 3.471541 2.709981 2.120566 11 H 2.572665 3.408360 4.107278 3.376870 2.128228 12 H 1.074184 2.120068 2.707915 3.467156 3.253424 13 H 3.376992 2.128134 1.073914 2.574882 3.410215 14 H 2.708497 2.120038 1.074209 2.418821 3.254299 15 H 3.467373 3.253664 2.419030 1.074202 2.120076 16 H 4.108113 3.411137 2.574739 1.073917 2.127812 6 7 8 9 10 6 C 0.000000 7 H 2.572433 0.000000 8 H 3.338472 2.426186 0.000000 9 H 2.106533 3.728598 3.135271 0.000000 10 H 1.074176 2.976307 4.020379 3.047972 0.000000 11 H 1.073904 2.551757 3.723615 2.424978 1.808885 12 H 2.418597 1.808917 3.047926 4.020410 2.192350 13 H 4.108332 4.248224 2.425816 3.726445 4.447267 14 H 3.470167 3.762281 3.047947 4.020128 3.375760 15 H 2.709265 4.443266 4.020282 3.047790 2.564122 16 H 3.377142 4.957316 3.728771 2.425022 3.763577 11 12 13 14 15 11 H 0.000000 12 H 2.979009 0.000000 13 H 4.955436 3.761818 0.000000 14 H 4.445289 2.561345 1.808735 0.000000 15 H 3.763181 3.369088 2.979345 2.192014 0.000000 16 H 4.247540 4.443306 2.555572 2.978305 1.808752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069738 1.207191 -0.179330 2 6 0 1.389892 0.001302 0.414079 3 6 0 1.072621 -1.205790 -0.177421 4 6 0 -1.070286 -1.207269 -0.179226 5 6 0 -1.390088 -0.001605 0.413455 6 6 0 -1.071825 1.206100 -0.177391 7 1 0 1.274698 2.125489 0.338332 8 1 0 1.567092 0.002464 1.475719 9 1 0 -1.568175 -0.002563 1.474956 10 1 0 -1.098065 1.282680 -1.248513 11 1 0 -1.277052 2.122470 0.343586 12 1 0 1.094283 1.280232 -1.250746 13 1 0 1.279235 -2.122731 0.342022 14 1 0 1.098008 -1.281109 -1.248685 15 1 0 -1.094005 -1.281438 -1.250602 16 1 0 -1.276334 -2.125067 0.338935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339195 3.7549726 2.3783162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7839567137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000020 -0.000276 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801282 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433021 0.000137447 0.000162799 2 6 -0.000096070 -0.000042218 -0.000002206 3 6 -0.000047833 0.000004714 0.000047126 4 6 0.000045389 -0.000052117 0.000009695 5 6 -0.000032760 0.000104671 0.000166605 6 6 -0.000250615 -0.000082995 -0.000396797 7 1 -0.000041140 -0.000031434 -0.000054112 8 1 0.000002447 0.000020630 -0.000024561 9 1 -0.000024610 0.000029108 -0.000034284 10 1 0.000041575 -0.000007309 0.000049118 11 1 0.000083649 -0.000022746 0.000094303 12 1 -0.000105896 -0.000040862 -0.000013668 13 1 0.000018931 0.000017714 0.000019211 14 1 -0.000011839 -0.000006708 -0.000012211 15 1 0.000009267 -0.000005359 0.000020981 16 1 -0.000023517 -0.000022536 -0.000032000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433021 RMS 0.000108706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198293 RMS 0.000040063 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06363 0.00575 0.01291 0.01475 0.01516 Eigenvalues --- 0.02401 0.03689 0.04806 0.04914 0.05304 Eigenvalues --- 0.06106 0.06152 0.06247 0.07037 0.07092 Eigenvalues --- 0.07686 0.08168 0.08247 0.08556 0.08696 Eigenvalues --- 0.09206 0.10242 0.11583 0.14946 0.15233 Eigenvalues --- 0.15825 0.19182 0.25589 0.33791 0.34430 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34442 Eigenvalues --- 0.34442 0.34490 0.34598 0.35271 0.35565 Eigenvalues --- 0.39907 0.549311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D41 1 0.61114 -0.46618 -0.15742 -0.15148 0.15122 D18 D38 R13 R1 D33 1 -0.14127 0.13973 0.13759 0.13640 0.13398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08257 0.13640 0.00010 -0.06363 2 R2 -0.47009 -0.46618 -0.00003 0.00575 3 R3 0.00268 0.00230 -0.00002 0.01291 4 R4 0.00151 0.00366 0.00001 0.01475 5 R5 -0.09611 -0.15148 0.00001 0.01516 6 R6 -0.00148 -0.00879 -0.00006 0.02401 7 R7 0.65136 0.61114 0.00001 0.03689 8 R8 -0.00638 -0.00107 -0.00006 0.04806 9 R9 -0.00514 -0.00575 0.00002 0.04914 10 R10 -0.08839 -0.15742 -0.00002 0.05304 11 R11 -0.00514 -0.00636 0.00000 0.06106 12 R12 -0.00638 -0.00104 0.00001 0.06152 13 R13 0.08233 0.13759 -0.00003 0.06247 14 R14 -0.00148 -0.00857 -0.00007 0.07037 15 R15 0.00151 0.00362 0.00003 0.07092 16 R16 0.00268 0.00229 0.00001 0.07686 17 A1 0.13230 0.07823 -0.00002 0.08168 18 A2 -0.04292 -0.03975 -0.00001 0.08247 19 A3 -0.00604 -0.03159 0.00000 0.08556 20 A4 0.04167 -0.02908 0.00004 0.08696 21 A5 -0.02638 0.10318 -0.00001 0.09206 22 A6 -0.02905 -0.00467 0.00004 0.10242 23 A7 0.00315 0.04119 -0.00015 0.11583 24 A8 -0.00502 -0.02966 -0.00002 0.14946 25 A9 -0.01101 -0.00625 -0.00001 0.15233 26 A10 -0.07296 -0.10553 0.00000 0.15825 27 A11 0.03068 0.03658 -0.00001 0.19182 28 A12 0.01037 0.04726 -0.00021 0.25589 29 A13 -0.03886 0.01024 0.00004 0.33791 30 A14 -0.02343 -0.11849 0.00001 0.34430 31 A15 0.02878 0.02480 0.00000 0.34436 32 A16 -0.07280 -0.10438 0.00000 0.34436 33 A17 -0.02464 -0.11711 0.00000 0.34439 34 A18 -0.03984 0.01067 0.00000 0.34441 35 A19 0.01077 0.05542 0.00001 0.34442 36 A20 0.03179 0.02739 0.00000 0.34442 37 A21 0.02822 0.02485 0.00004 0.34490 38 A22 0.00242 0.05553 0.00000 0.34598 39 A23 -0.01189 -0.01547 0.00001 0.35271 40 A24 -0.00451 -0.03489 0.00012 0.35565 41 A25 0.13170 0.08302 -0.00015 0.39907 42 A26 -0.02636 0.10204 -0.00006 0.54931 43 A27 0.04198 -0.02820 0.000001000.00000 44 A28 -0.00655 -0.02142 0.000001000.00000 45 A29 -0.04230 -0.05102 0.000001000.00000 46 A30 -0.02905 -0.00547 0.000001000.00000 47 D1 -0.00990 0.06688 0.000001000.00000 48 D2 0.03147 0.05291 0.000001000.00000 49 D3 0.11459 0.06678 0.000001000.00000 50 D4 0.15596 0.05281 0.000001000.00000 51 D5 -0.05542 -0.09193 0.000001000.00000 52 D6 -0.01405 -0.10591 0.000001000.00000 53 D7 -0.00068 -0.03334 0.000001000.00000 54 D8 -0.00801 -0.05419 0.000001000.00000 55 D9 0.02278 -0.06839 0.000001000.00000 56 D10 -0.02354 -0.00842 0.000001000.00000 57 D11 -0.03087 -0.02928 0.000001000.00000 58 D12 -0.00008 -0.04348 0.000001000.00000 59 D13 0.00728 -0.02357 0.000001000.00000 60 D14 -0.00005 -0.04443 0.000001000.00000 61 D15 0.03073 -0.05862 0.000001000.00000 62 D16 0.11427 0.04693 0.000001000.00000 63 D17 0.19936 0.09098 0.000001000.00000 64 D18 0.04633 -0.14127 0.000001000.00000 65 D19 0.07411 0.05618 0.000001000.00000 66 D20 0.15920 0.10023 0.000001000.00000 67 D21 0.00617 -0.13203 0.000001000.00000 68 D22 0.00036 -0.00995 0.000001000.00000 69 D23 -0.00747 -0.00307 0.000001000.00000 70 D24 0.01113 -0.00298 0.000001000.00000 71 D25 -0.01133 -0.00747 0.000001000.00000 72 D26 -0.01915 -0.00058 0.000001000.00000 73 D27 -0.00055 -0.00050 0.000001000.00000 74 D28 0.00825 -0.00781 0.000001000.00000 75 D29 0.00042 -0.00092 0.000001000.00000 76 D30 0.01903 -0.00084 0.000001000.00000 77 D31 -0.11596 -0.04930 0.000001000.00000 78 D32 -0.07257 -0.05686 0.000001000.00000 79 D33 -0.04677 0.13398 0.000001000.00000 80 D34 -0.00338 0.12642 0.000001000.00000 81 D35 -0.20160 -0.09634 0.000001000.00000 82 D36 -0.15821 -0.10390 0.000001000.00000 83 D37 0.01367 -0.02408 0.000001000.00000 84 D38 0.05881 0.13973 0.000001000.00000 85 D39 -0.11093 -0.02302 0.000001000.00000 86 D40 -0.03120 -0.01259 0.000001000.00000 87 D41 0.01394 0.15122 0.000001000.00000 88 D42 -0.15580 -0.01153 0.000001000.00000 RFO step: Lambda0=1.645038394D-07 Lambda=-1.03824373D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062905 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00008 0.00000 -0.00028 -0.00028 2.61056 R2 4.04697 -0.00020 0.00000 -0.00137 -0.00137 4.04560 R3 2.02937 -0.00001 0.00000 -0.00002 -0.00002 2.02936 R4 2.02991 0.00003 0.00000 0.00011 0.00011 2.03002 R5 2.61002 -0.00005 0.00000 0.00018 0.00018 2.61020 R6 2.03396 0.00003 0.00000 0.00004 0.00004 2.03400 R7 4.04951 -0.00001 0.00000 -0.00300 -0.00300 4.04651 R8 2.02940 -0.00001 0.00000 0.00001 0.00001 2.02941 R9 2.02996 0.00000 0.00000 0.00003 0.00003 2.03000 R10 2.60972 0.00006 0.00000 0.00044 0.00044 2.61016 R11 2.02995 0.00001 0.00000 0.00007 0.00007 2.03001 R12 2.02941 0.00000 0.00000 0.00002 0.00002 2.02943 R13 2.61093 -0.00008 0.00000 -0.00026 -0.00026 2.61067 R14 2.03398 0.00003 0.00000 0.00006 0.00006 2.03404 R15 2.02990 0.00003 0.00000 0.00008 0.00008 2.02998 R16 2.02938 0.00000 0.00000 0.00001 0.00001 2.02939 A1 1.80379 0.00005 0.00000 0.00019 0.00019 1.80398 A2 2.08874 -0.00003 0.00000 -0.00006 -0.00006 2.08868 A3 2.07426 -0.00001 0.00000 -0.00025 -0.00025 2.07401 A4 1.76283 0.00001 0.00000 0.00016 0.00016 1.76299 A5 1.59459 0.00005 0.00000 0.00071 0.00071 1.59530 A6 2.00236 -0.00002 0.00000 -0.00023 -0.00023 2.00213 A7 2.12427 -0.00009 0.00000 -0.00045 -0.00045 2.12382 A8 2.04976 0.00005 0.00000 0.00013 0.00013 2.04989 A9 2.05012 0.00003 0.00000 -0.00001 -0.00001 2.05011 A10 1.80357 0.00001 0.00000 0.00057 0.00057 1.80414 A11 2.08849 0.00000 0.00000 -0.00028 -0.00028 2.08821 A12 2.07480 -0.00001 0.00000 -0.00016 -0.00016 2.07464 A13 1.76421 -0.00002 0.00000 0.00002 0.00002 1.76423 A14 1.59354 0.00001 0.00000 0.00069 0.00069 1.59424 A15 2.00199 0.00000 0.00000 -0.00021 -0.00021 2.00178 A16 1.80350 -0.00002 0.00000 0.00036 0.00036 1.80386 A17 1.59377 0.00002 0.00000 0.00084 0.00084 1.59461 A18 1.76405 -0.00003 0.00000 -0.00020 -0.00020 1.76385 A19 2.07511 -0.00001 0.00000 -0.00031 -0.00031 2.07480 A20 2.08819 0.00003 0.00000 0.00002 0.00002 2.08821 A21 2.00202 0.00000 0.00000 -0.00023 -0.00023 2.00179 A22 2.12499 -0.00010 0.00000 -0.00050 -0.00050 2.12448 A23 2.04968 0.00005 0.00000 0.00010 0.00010 2.04978 A24 2.04951 0.00004 0.00000 0.00004 0.00004 2.04955 A25 1.80409 0.00003 0.00000 0.00020 0.00020 1.80429 A26 1.59429 0.00004 0.00000 0.00038 0.00038 1.59467 A27 1.76309 0.00004 0.00000 0.00056 0.00056 1.76365 A28 2.07500 0.00000 0.00000 -0.00011 -0.00011 2.07490 A29 2.08794 -0.00003 0.00000 -0.00021 -0.00021 2.08774 A30 2.00231 -0.00002 0.00000 -0.00026 -0.00026 2.00204 D1 1.13269 0.00002 0.00000 -0.00020 -0.00020 1.13248 D2 -1.63724 0.00003 0.00000 0.00080 0.00080 -1.63644 D3 3.07281 0.00006 0.00000 0.00010 0.00010 3.07292 D4 0.30289 0.00006 0.00000 0.00111 0.00111 0.30400 D5 -0.59740 -0.00007 0.00000 -0.00108 -0.00108 -0.59848 D6 2.91586 -0.00006 0.00000 -0.00007 -0.00007 2.91579 D7 -0.00259 0.00002 0.00000 -0.00068 -0.00068 -0.00327 D8 -2.09962 0.00000 0.00000 -0.00071 -0.00071 -2.10033 D9 2.16740 0.00001 0.00000 -0.00059 -0.00059 2.16681 D10 -2.17322 0.00002 0.00000 -0.00076 -0.00076 -2.17398 D11 2.01293 0.00001 0.00000 -0.00079 -0.00079 2.01214 D12 -0.00323 0.00001 0.00000 -0.00067 -0.00067 -0.00391 D13 2.09371 0.00003 0.00000 -0.00070 -0.00070 2.09301 D14 -0.00333 0.00001 0.00000 -0.00073 -0.00073 -0.00406 D15 -2.01949 0.00002 0.00000 -0.00061 -0.00061 -2.02010 D16 -1.13057 0.00000 0.00000 0.00077 0.00077 -1.12980 D17 -3.07215 0.00002 0.00000 0.00048 0.00048 -3.07167 D18 0.59832 0.00001 0.00000 0.00188 0.00188 0.60021 D19 1.63928 0.00000 0.00000 -0.00020 -0.00020 1.63908 D20 -0.30230 0.00002 0.00000 -0.00050 -0.00050 -0.30279 D21 -2.91501 0.00001 0.00000 0.00090 0.00090 -2.91410 D22 -0.00147 0.00000 0.00000 -0.00078 -0.00078 -0.00225 D23 2.09542 -0.00001 0.00000 -0.00080 -0.00080 2.09462 D24 -2.17190 -0.00001 0.00000 -0.00086 -0.00086 -2.17276 D25 2.16939 0.00000 0.00000 -0.00085 -0.00085 2.16853 D26 -2.01690 0.00000 0.00000 -0.00087 -0.00087 -2.01777 D27 -0.00104 -0.00001 0.00000 -0.00094 -0.00094 -0.00197 D28 -2.09800 0.00001 0.00000 -0.00090 -0.00090 -2.09890 D29 -0.00110 0.00000 0.00000 -0.00092 -0.00092 -0.00203 D30 2.01476 -0.00001 0.00000 -0.00099 -0.00099 2.01377 D31 1.13143 0.00000 0.00000 0.00006 0.00006 1.13149 D32 -1.63843 0.00001 0.00000 0.00115 0.00115 -1.63728 D33 -0.59779 -0.00001 0.00000 -0.00106 -0.00106 -0.59885 D34 2.91553 0.00000 0.00000 0.00004 0.00004 2.91557 D35 3.07260 -0.00003 0.00000 0.00007 0.00007 3.07267 D36 0.30274 -0.00002 0.00000 0.00117 0.00117 0.30391 D37 -1.12973 -0.00002 0.00000 0.00079 0.00079 -1.12894 D38 0.60043 0.00004 0.00000 0.00132 0.00132 0.60175 D39 -3.07001 -0.00008 0.00000 0.00005 0.00005 -3.06996 D40 1.64017 -0.00003 0.00000 -0.00030 -0.00030 1.63987 D41 -2.91286 0.00003 0.00000 0.00024 0.00024 -2.91262 D42 -0.30011 -0.00009 0.00000 -0.00104 -0.00104 -0.30115 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-4.368445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513589 0.326082 1.126628 2 6 0 -1.985403 0.584801 -0.123364 3 6 0 -0.899900 -0.116063 -0.611568 4 6 0 0.684092 0.433641 0.720362 5 6 0 0.071486 1.300763 1.603896 6 6 0 -0.930642 0.880652 2.457015 7 1 0 -3.317326 0.932543 1.500057 8 1 0 -2.192626 1.546426 -0.560239 9 1 0 0.128067 2.353261 1.385692 10 1 0 -0.885973 -0.114186 2.859823 11 1 0 -1.429350 1.596518 3.083199 12 1 0 -2.504404 -0.683305 1.494114 13 1 0 -0.475501 0.155072 -1.560081 14 1 0 -0.792556 -1.152868 -0.351804 15 1 0 0.827540 -0.589879 1.013307 16 1 0 1.414474 0.808783 0.028171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412636 1.381257 0.000000 4 C 3.225180 2.803734 2.141318 0.000000 5 C 2.803641 2.779716 2.803439 1.381239 0.000000 6 C 2.140841 2.803285 3.226545 2.413120 1.381509 7 H 1.073889 2.128483 3.376757 4.107088 3.410340 8 H 2.106603 1.076347 2.106572 3.339721 3.141662 9 H 3.339898 3.141887 3.338162 2.106364 1.076367 10 H 2.418044 3.255262 3.471420 2.709707 2.120415 11 H 2.572499 3.408051 4.106648 3.376673 2.127985 12 H 1.074241 2.119833 2.707415 3.465944 3.253274 13 H 3.376604 2.128057 1.073920 2.573456 3.409187 14 H 2.708322 2.120038 1.074228 2.418065 3.254480 15 H 3.466262 3.253389 2.418424 1.074237 2.120128 16 H 4.107224 3.410615 2.573118 1.073927 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.571910 0.000000 8 H 3.337617 2.426236 0.000000 9 H 2.106461 3.728572 3.134206 0.000000 10 H 1.074221 2.975917 4.020174 3.047890 0.000000 11 H 1.073909 2.551794 3.722868 2.424817 1.808774 12 H 2.418650 1.808824 3.047831 4.020248 2.192801 13 H 4.107393 4.247926 2.425710 3.724769 4.447082 14 H 3.470408 3.762020 3.047922 4.019873 3.376705 15 H 2.708867 4.442366 4.020106 3.047951 2.563598 16 H 3.376984 4.956985 3.728474 2.425514 3.763267 11 12 13 14 15 11 H 0.000000 12 H 2.979685 0.000000 13 H 4.954558 3.761307 0.000000 14 H 4.445658 2.560923 1.808636 0.000000 15 H 3.762757 3.367753 2.979126 2.192076 0.000000 16 H 4.247477 4.442176 2.553799 2.977153 1.808657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068700 1.207453 -0.179702 2 6 0 1.389767 0.002176 0.414115 3 6 0 1.072472 -1.205178 -0.177062 4 6 0 -1.068843 -1.207644 -0.179598 5 6 0 -1.389945 -0.002296 0.413572 6 6 0 -1.072138 1.205473 -0.177072 7 1 0 1.273612 2.126100 0.337344 8 1 0 1.566679 0.003696 1.475823 9 1 0 -1.567519 -0.003579 1.475190 10 1 0 -1.099166 1.282271 -1.248203 11 1 0 -1.278170 2.121612 0.344005 12 1 0 1.093632 1.279951 -1.251204 13 1 0 1.279356 -2.121818 0.342817 14 1 0 1.099006 -1.280964 -1.248284 15 1 0 -1.093068 -1.281318 -1.251032 16 1 0 -1.274435 -2.125859 0.338023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346736 3.7569883 2.3793958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126364984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000002 -0.000260 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801865 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193645 0.000044864 0.000092534 2 6 -0.000082874 0.000021147 0.000017817 3 6 0.000054378 -0.000029304 -0.000015193 4 6 0.000019366 -0.000020736 -0.000010163 5 6 -0.000007612 0.000059622 0.000057062 6 6 -0.000127236 -0.000062192 -0.000174002 7 1 -0.000033713 -0.000005923 -0.000028841 8 1 -0.000003890 0.000005985 -0.000019144 9 1 0.000001714 0.000004149 -0.000026293 10 1 0.000009198 -0.000001576 0.000005140 11 1 0.000037301 -0.000021786 0.000073662 12 1 -0.000058750 0.000001637 0.000018631 13 1 0.000012122 0.000002747 0.000001783 14 1 -0.000009614 -0.000002867 -0.000003646 15 1 0.000009413 0.000009274 0.000024273 16 1 -0.000013447 -0.000005041 -0.000013622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193645 RMS 0.000052763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093905 RMS 0.000019156 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06780 0.00798 0.01332 0.01507 0.01606 Eigenvalues --- 0.02171 0.03693 0.04533 0.04906 0.05337 Eigenvalues --- 0.06105 0.06146 0.06222 0.06871 0.07067 Eigenvalues --- 0.07690 0.08202 0.08247 0.08554 0.08661 Eigenvalues --- 0.09197 0.10173 0.11206 0.14941 0.15229 Eigenvalues --- 0.15831 0.19182 0.25047 0.33794 0.34426 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34442 Eigenvalues --- 0.34443 0.34479 0.34598 0.35267 0.35525 Eigenvalues --- 0.39659 0.553621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D41 1 0.58737 -0.49737 -0.15692 -0.15086 0.15056 D38 R13 R1 D34 D21 1 0.14994 0.13374 0.13333 0.12888 -0.12463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08254 0.13333 0.00004 -0.06780 2 R2 -0.47022 -0.49737 -0.00002 0.00798 3 R3 0.00267 0.00094 -0.00003 0.01332 4 R4 0.00151 0.00634 0.00001 0.01507 5 R5 -0.09613 -0.15692 -0.00001 0.01606 6 R6 -0.00148 -0.00641 -0.00004 0.02171 7 R7 0.65111 0.58737 0.00000 0.03693 8 R8 -0.00638 -0.00181 -0.00004 0.04533 9 R9 -0.00515 -0.00524 0.00000 0.04906 10 R10 -0.08838 -0.15086 0.00002 0.05337 11 R11 -0.00515 -0.00487 -0.00001 0.06105 12 R12 -0.00638 -0.00102 0.00001 0.06146 13 R13 0.08230 0.13374 -0.00002 0.06222 14 R14 -0.00148 -0.00517 0.00003 0.06871 15 R15 0.00151 0.00570 0.00000 0.07067 16 R16 0.00268 0.00171 0.00000 0.07690 17 A1 0.13237 0.08492 0.00002 0.08202 18 A2 -0.04300 -0.04055 0.00000 0.08247 19 A3 -0.00612 -0.03893 0.00000 0.08554 20 A4 0.04167 -0.02497 0.00002 0.08661 21 A5 -0.02638 0.11451 -0.00001 0.09197 22 A6 -0.02910 -0.00807 0.00004 0.10173 23 A7 0.00315 0.03094 -0.00008 0.11206 24 A8 -0.00504 -0.02688 0.00000 0.14941 25 A9 -0.01106 -0.00268 -0.00002 0.15229 26 A10 -0.07288 -0.09977 0.00000 0.15831 27 A11 0.03071 0.03527 0.00000 0.19182 28 A12 0.01046 0.04713 -0.00009 0.25047 29 A13 -0.03887 0.00620 -0.00001 0.33794 30 A14 -0.02345 -0.11104 -0.00001 0.34426 31 A15 0.02883 0.02184 0.00000 0.34436 32 A16 -0.07272 -0.10261 0.00000 0.34436 33 A17 -0.02466 -0.11081 0.00000 0.34439 34 A18 -0.03986 0.00609 0.00000 0.34441 35 A19 0.01083 0.05450 0.00000 0.34442 36 A20 0.03182 0.03103 0.00001 0.34443 37 A21 0.02825 0.02036 0.00001 0.34479 38 A22 0.00235 0.04295 0.00000 0.34598 39 A23 -0.01189 -0.00749 0.00003 0.35267 40 A24 -0.00452 -0.03448 0.00000 0.35525 41 A25 0.13175 0.08746 -0.00005 0.39659 42 A26 -0.02635 0.10882 0.00006 0.55362 43 A27 0.04200 -0.01799 0.000001000.00000 44 A28 -0.00663 -0.02760 0.000001000.00000 45 A29 -0.04239 -0.05229 0.000001000.00000 46 A30 -0.02911 -0.00925 0.000001000.00000 47 D1 -0.01001 0.06238 0.000001000.00000 48 D2 0.03147 0.05934 0.000001000.00000 49 D3 0.11451 0.07171 0.000001000.00000 50 D4 0.15599 0.06866 0.000001000.00000 51 D5 -0.05554 -0.11145 0.000001000.00000 52 D6 -0.01406 -0.11449 0.000001000.00000 53 D7 -0.00076 -0.03148 0.000001000.00000 54 D8 -0.00808 -0.04868 0.000001000.00000 55 D9 0.02275 -0.06183 0.000001000.00000 56 D10 -0.02362 -0.01009 0.000001000.00000 57 D11 -0.03094 -0.02729 0.000001000.00000 58 D12 -0.00010 -0.04044 0.000001000.00000 59 D13 0.00723 -0.02485 0.000001000.00000 60 D14 -0.00009 -0.04205 0.000001000.00000 61 D15 0.03075 -0.05520 0.000001000.00000 62 D16 0.11442 0.05320 0.000001000.00000 63 D17 0.19945 0.09883 0.000001000.00000 64 D18 0.04652 -0.12276 0.000001000.00000 65 D19 0.07416 0.05133 0.000001000.00000 66 D20 0.15918 0.09696 0.000001000.00000 67 D21 0.00626 -0.12463 0.000001000.00000 68 D22 0.00034 -0.01175 0.000001000.00000 69 D23 -0.00753 -0.00394 0.000001000.00000 70 D24 0.01107 -0.00757 0.000001000.00000 71 D25 -0.01134 -0.01014 0.000001000.00000 72 D26 -0.01921 -0.00232 0.000001000.00000 73 D27 -0.00061 -0.00596 0.000001000.00000 74 D28 0.00824 -0.01233 0.000001000.00000 75 D29 0.00038 -0.00451 0.000001000.00000 76 D30 0.01898 -0.00815 0.000001000.00000 77 D31 -0.11607 -0.05097 0.000001000.00000 78 D32 -0.07258 -0.04611 0.000001000.00000 79 D33 -0.04692 0.12402 0.000001000.00000 80 D34 -0.00343 0.12888 0.000001000.00000 81 D35 -0.20166 -0.10074 0.000001000.00000 82 D36 -0.15818 -0.09588 0.000001000.00000 83 D37 0.01377 -0.02254 0.000001000.00000 84 D38 0.05893 0.14994 0.000001000.00000 85 D39 -0.11084 -0.03667 0.000001000.00000 86 D40 -0.03121 -0.02192 0.000001000.00000 87 D41 0.01395 0.15056 0.000001000.00000 88 D42 -0.15582 -0.03605 0.000001000.00000 RFO step: Lambda0=2.251913585D-08 Lambda=-3.93471636D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029324 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 0.00003 0.00003 2.61059 R2 4.04560 -0.00009 0.00000 -0.00141 -0.00141 4.04420 R3 2.02936 0.00001 0.00000 0.00006 0.00006 2.02941 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R5 2.61020 0.00006 0.00000 0.00034 0.00034 2.61053 R6 2.03400 0.00001 0.00000 0.00001 0.00001 2.03401 R7 4.04651 -0.00001 0.00000 -0.00180 -0.00180 4.04470 R8 2.02941 0.00000 0.00000 0.00004 0.00004 2.02945 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.61016 0.00002 0.00000 0.00010 0.00010 2.61027 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61067 0.00001 0.00000 0.00006 0.00006 2.61074 R14 2.03404 0.00001 0.00000 -0.00001 -0.00001 2.03403 R15 2.02998 0.00000 0.00000 0.00001 0.00001 2.03000 R16 2.02939 0.00001 0.00000 0.00006 0.00006 2.02945 A1 1.80398 0.00002 0.00000 0.00024 0.00024 1.80422 A2 2.08868 -0.00002 0.00000 -0.00016 -0.00016 2.08852 A3 2.07401 0.00001 0.00000 0.00003 0.00003 2.07404 A4 1.76299 0.00002 0.00000 0.00031 0.00031 1.76330 A5 1.59530 0.00001 0.00000 0.00026 0.00026 1.59555 A6 2.00213 -0.00002 0.00000 -0.00028 -0.00028 2.00185 A7 2.12382 -0.00003 0.00000 -0.00008 -0.00008 2.12374 A8 2.04989 0.00002 0.00000 0.00002 0.00002 2.04991 A9 2.05011 0.00001 0.00000 -0.00013 -0.00013 2.04998 A10 1.80414 -0.00001 0.00000 0.00035 0.00035 1.80449 A11 2.08821 0.00001 0.00000 -0.00022 -0.00022 2.08800 A12 2.07464 -0.00001 0.00000 -0.00010 -0.00010 2.07454 A13 1.76423 0.00000 0.00000 0.00017 0.00017 1.76441 A14 1.59424 0.00001 0.00000 0.00036 0.00036 1.59460 A15 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A16 1.80386 0.00000 0.00000 0.00031 0.00031 1.80417 A17 1.59461 0.00001 0.00000 0.00060 0.00060 1.59521 A18 1.76385 -0.00001 0.00000 0.00002 0.00002 1.76386 A19 2.07480 -0.00002 0.00000 -0.00038 -0.00038 2.07442 A20 2.08821 0.00001 0.00000 -0.00002 -0.00002 2.08819 A21 2.00179 0.00000 0.00000 -0.00007 -0.00007 2.00172 A22 2.12448 -0.00003 0.00000 -0.00023 -0.00023 2.12426 A23 2.04978 0.00001 0.00000 -0.00008 -0.00008 2.04969 A24 2.04955 0.00002 0.00000 0.00014 0.00014 2.04969 A25 1.80429 0.00002 0.00000 0.00030 0.00030 1.80459 A26 1.59467 0.00001 0.00000 0.00013 0.00013 1.59480 A27 1.76365 0.00002 0.00000 0.00048 0.00048 1.76413 A28 2.07490 0.00000 0.00000 -0.00002 -0.00002 2.07488 A29 2.08774 -0.00001 0.00000 -0.00016 -0.00016 2.08758 A30 2.00204 -0.00001 0.00000 -0.00029 -0.00029 2.00175 D1 1.13248 0.00000 0.00000 -0.00059 -0.00059 1.13189 D2 -1.63644 0.00000 0.00000 0.00000 0.00000 -1.63644 D3 3.07292 0.00003 0.00000 -0.00012 -0.00012 3.07280 D4 0.30400 0.00003 0.00000 0.00047 0.00047 0.30447 D5 -0.59848 -0.00003 0.00000 -0.00105 -0.00105 -0.59953 D6 2.91579 -0.00002 0.00000 -0.00046 -0.00046 2.91533 D7 -0.00327 0.00001 0.00000 -0.00012 -0.00012 -0.00339 D8 -2.10033 0.00000 0.00000 -0.00019 -0.00019 -2.10052 D9 2.16681 0.00001 0.00000 0.00002 0.00002 2.16683 D10 -2.17398 0.00001 0.00000 -0.00017 -0.00017 -2.17415 D11 2.01214 0.00001 0.00000 -0.00024 -0.00024 2.01190 D12 -0.00391 0.00002 0.00000 -0.00002 -0.00002 -0.00393 D13 2.09301 0.00002 0.00000 0.00002 0.00002 2.09303 D14 -0.00406 0.00002 0.00000 -0.00005 -0.00005 -0.00410 D15 -2.02010 0.00003 0.00000 0.00017 0.00017 -2.01994 D16 -1.12980 0.00000 0.00000 0.00077 0.00077 -1.12903 D17 -3.07167 0.00001 0.00000 0.00041 0.00041 -3.07126 D18 0.60021 0.00001 0.00000 0.00137 0.00137 0.60158 D19 1.63908 0.00000 0.00000 0.00021 0.00021 1.63928 D20 -0.30279 0.00001 0.00000 -0.00015 -0.00015 -0.30294 D21 -2.91410 0.00001 0.00000 0.00081 0.00081 -2.91329 D22 -0.00225 0.00000 0.00000 -0.00038 -0.00038 -0.00264 D23 2.09462 -0.00001 0.00000 -0.00055 -0.00055 2.09407 D24 -2.17276 0.00000 0.00000 -0.00048 -0.00048 -2.17325 D25 2.16853 0.00001 0.00000 -0.00041 -0.00041 2.16812 D26 -2.01777 0.00000 0.00000 -0.00058 -0.00058 -2.01835 D27 -0.00197 0.00000 0.00000 -0.00051 -0.00051 -0.00249 D28 -2.09890 0.00001 0.00000 -0.00044 -0.00044 -2.09934 D29 -0.00203 0.00000 0.00000 -0.00061 -0.00061 -0.00263 D30 2.01377 0.00000 0.00000 -0.00054 -0.00054 2.01323 D31 1.13149 0.00000 0.00000 -0.00028 -0.00028 1.13120 D32 -1.63728 -0.00001 0.00000 0.00019 0.00019 -1.63709 D33 -0.59885 -0.00001 0.00000 -0.00106 -0.00106 -0.59991 D34 2.91557 -0.00002 0.00000 -0.00059 -0.00059 2.91498 D35 3.07267 -0.00001 0.00000 -0.00006 -0.00006 3.07262 D36 0.30391 -0.00001 0.00000 0.00041 0.00041 0.30432 D37 -1.12894 -0.00002 0.00000 0.00052 0.00052 -1.12842 D38 0.60175 0.00000 0.00000 0.00084 0.00084 0.60260 D39 -3.06996 -0.00005 0.00000 -0.00022 -0.00022 -3.07017 D40 1.63987 -0.00002 0.00000 0.00001 0.00001 1.63988 D41 -2.91262 0.00000 0.00000 0.00033 0.00033 -2.91229 D42 -0.30115 -0.00005 0.00000 -0.00073 -0.00073 -0.30188 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.854741D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5967 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1408 2.984 1.7327 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5907 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0763 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1413 1.7017 3.6752 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3812 1.5716 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5966 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3606 61.2268 100.0007 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6725 121.8702 115.7901 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.832 121.6516 116.0989 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0119 97.7031 108.2155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4037 112.1202 109.6321 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7136 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.686 120.5896 123.1675 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 118.9817 117.7544 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4626 119.8869 118.9817 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3694 90.0 58.649 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6459 117.6305 121.8702 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8681 118.0647 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0832 111.0963 102.3058 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.343 112.5879 109.7705 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6935 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3536 90.0 58.6263 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3644 112.8545 109.7488 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0609 111.3564 102.3476 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8772 117.8352 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6457 117.4162 121.8702 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6942 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.724 120.012 123.1296 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4436 120.3217 118.9817 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4304 118.9817 117.7882 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3782 61.307 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3677 112.1895 109.5947 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0496 97.5639 108.1791 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8827 121.6516 116.1316 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6185 121.8702 115.8209 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7086 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8866 108.1208 121.0464 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.7608 -80.3304 -62.5662 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0651 -171.1646 -122.994 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4177 0.3843 53.3934 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.2903 8.5574 3.2532 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0623 -179.8937 179.6405 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1872 -0.0625 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.3402 -115.0749 -122.5129 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.1489 122.2484 121.5617 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5599 -122.31 -121.5422 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.2871 122.6776 115.9449 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.2238 0.0009 0.0195 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9205 114.9631 122.492 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.2325 -0.0492 -0.0209 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.7435 -122.7259 -115.9463 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7327 -123.5812 -98.9095 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9936 122.4481 175.961 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3893 -7.778 -3.761 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9121 64.9462 84.7453 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3488 -49.0244 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9659 -179.2506 179.8937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.1291 0.0 -0.0214 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0132 120.445 115.7071 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4901 -119.6302 -119.9934 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2479 119.8072 119.9724 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.6099 -119.7478 -124.299 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.1131 0.177 0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.2583 -120.6342 -115.7414 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.1161 -0.1893 -0.0128 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3807 119.7356 124.2867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8293 124.0848 98.9435 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8092 -65.4922 -84.7864 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3116 8.0311 3.8361 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0498 178.4542 -179.8937 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0513 -121.695 -175.8859 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4128 48.728 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.6835 -109.2487 -121.0875 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4779 -9.5554 -3.3247 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.8957 170.1666 122.9835 -DE/DX = -0.0001 ! ! D40 D(9,5,6,1) 93.9578 80.2004 62.6006 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8808 179.8937 -179.6367 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.2544 -0.3843 -53.3285 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513589 0.326082 1.126628 2 6 0 -1.985403 0.584801 -0.123364 3 6 0 -0.899900 -0.116063 -0.611568 4 6 0 0.684092 0.433641 0.720362 5 6 0 0.071486 1.300763 1.603896 6 6 0 -0.930642 0.880652 2.457015 7 1 0 -3.317326 0.932543 1.500057 8 1 0 -2.192626 1.546426 -0.560239 9 1 0 0.128067 2.353261 1.385692 10 1 0 -0.885973 -0.114186 2.859823 11 1 0 -1.429350 1.596518 3.083199 12 1 0 -2.504404 -0.683305 1.494114 13 1 0 -0.475501 0.155072 -1.560081 14 1 0 -0.792556 -1.152868 -0.351804 15 1 0 0.827540 -0.589879 1.013307 16 1 0 1.414474 0.808783 0.028171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412636 1.381257 0.000000 4 C 3.225180 2.803734 2.141318 0.000000 5 C 2.803641 2.779716 2.803439 1.381239 0.000000 6 C 2.140841 2.803285 3.226545 2.413120 1.381509 7 H 1.073889 2.128483 3.376757 4.107088 3.410340 8 H 2.106603 1.076347 2.106572 3.339721 3.141662 9 H 3.339898 3.141887 3.338162 2.106364 1.076367 10 H 2.418044 3.255262 3.471420 2.709707 2.120415 11 H 2.572499 3.408051 4.106648 3.376673 2.127985 12 H 1.074241 2.119833 2.707415 3.465944 3.253274 13 H 3.376604 2.128057 1.073920 2.573456 3.409187 14 H 2.708322 2.120038 1.074228 2.418065 3.254480 15 H 3.466262 3.253389 2.418424 1.074237 2.120128 16 H 4.107224 3.410615 2.573118 1.073927 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.571910 0.000000 8 H 3.337617 2.426236 0.000000 9 H 2.106461 3.728572 3.134206 0.000000 10 H 1.074221 2.975917 4.020174 3.047890 0.000000 11 H 1.073909 2.551794 3.722868 2.424817 1.808774 12 H 2.418650 1.808824 3.047831 4.020248 2.192801 13 H 4.107393 4.247926 2.425710 3.724769 4.447082 14 H 3.470408 3.762020 3.047922 4.019873 3.376705 15 H 2.708867 4.442366 4.020106 3.047951 2.563598 16 H 3.376984 4.956985 3.728474 2.425514 3.763267 11 12 13 14 15 11 H 0.000000 12 H 2.979685 0.000000 13 H 4.954558 3.761307 0.000000 14 H 4.445658 2.560923 1.808636 0.000000 15 H 3.762757 3.367753 2.979126 2.192076 0.000000 16 H 4.247477 4.442176 2.553799 2.977153 1.808657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068700 1.207453 -0.179702 2 6 0 1.389767 0.002176 0.414115 3 6 0 1.072472 -1.205178 -0.177062 4 6 0 -1.068843 -1.207644 -0.179598 5 6 0 -1.389945 -0.002296 0.413572 6 6 0 -1.072138 1.205473 -0.177072 7 1 0 1.273612 2.126100 0.337344 8 1 0 1.566679 0.003696 1.475823 9 1 0 -1.567519 -0.003579 1.475190 10 1 0 -1.099166 1.282271 -1.248203 11 1 0 -1.278170 2.121612 0.344005 12 1 0 1.093632 1.279951 -1.251204 13 1 0 1.279356 -2.121818 0.342817 14 1 0 1.099006 -1.280964 -1.248284 15 1 0 -1.093068 -1.281318 -1.251032 16 1 0 -1.274435 -2.125859 0.338023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346736 3.7569883 2.3793958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09234 -1.03913 -0.94462 -0.87858 Alpha occ. eigenvalues -- -0.77579 -0.72508 -0.66472 -0.62745 -0.61205 Alpha occ. eigenvalues -- -0.56356 -0.54067 -0.52280 -0.50452 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31323 -0.29228 Alpha virt. eigenvalues -- 0.14583 0.17037 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31833 0.34065 0.35700 0.37643 0.38683 Alpha virt. eigenvalues -- 0.38922 0.42534 0.43029 0.48116 0.53566 Alpha virt. eigenvalues -- 0.59312 0.63310 0.84100 0.87172 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00475 1.01012 1.07038 Alpha virt. eigenvalues -- 1.08298 1.09464 1.12965 1.16183 1.18638 Alpha virt. eigenvalues -- 1.25698 1.25800 1.31751 1.32586 1.32658 Alpha virt. eigenvalues -- 1.36844 1.37298 1.37379 1.40829 1.41332 Alpha virt. eigenvalues -- 1.43864 1.46718 1.47402 1.61217 1.78579 Alpha virt. eigenvalues -- 1.84883 1.86598 1.97376 2.11057 2.63466 Alpha virt. eigenvalues -- 2.69513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341735 0.439079 -0.105808 -0.019996 -0.032924 0.081411 2 C 0.439079 5.281894 0.439396 -0.032889 -0.085931 -0.032926 3 C -0.105808 0.439396 5.341731 0.081038 -0.032904 -0.019991 4 C -0.019996 -0.032889 0.081038 5.341567 0.439396 -0.105662 5 C -0.032924 -0.085931 -0.032904 0.439396 5.281830 0.439080 6 C 0.081411 -0.032926 -0.019991 -0.105662 0.439080 5.341822 7 H 0.392459 -0.044192 0.003242 0.000120 0.000416 -0.009506 8 H -0.043448 0.407734 -0.043432 0.000475 -0.000292 0.000471 9 H 0.000480 -0.000292 0.000466 -0.043486 0.407771 -0.043486 10 H -0.016231 -0.000074 0.000327 0.000913 -0.054243 0.395171 11 H -0.009471 0.000419 0.000120 0.003245 -0.044287 0.392469 12 H 0.395209 -0.054372 0.000916 0.000334 -0.000074 -0.016237 13 H 0.003246 -0.044256 0.392488 -0.009433 0.000415 0.000120 14 H 0.000903 -0.054313 0.395216 -0.016231 -0.000076 0.000330 15 H 0.000334 -0.000076 -0.016242 0.395205 -0.054309 0.000919 16 H 0.000120 0.000415 -0.009457 0.392471 -0.044250 0.003242 7 8 9 10 11 12 1 C 0.392459 -0.043448 0.000480 -0.016231 -0.009471 0.395209 2 C -0.044192 0.407734 -0.000292 -0.000074 0.000419 -0.054372 3 C 0.003242 -0.043432 0.000466 0.000327 0.000120 0.000916 4 C 0.000120 0.000475 -0.043486 0.000913 0.003245 0.000334 5 C 0.000416 -0.000292 0.407771 -0.054243 -0.044287 -0.000074 6 C -0.009506 0.000471 -0.043486 0.395171 0.392469 -0.016237 7 H 0.468209 -0.002359 -0.000007 0.000222 -0.000079 -0.023452 8 H -0.002359 0.469664 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469758 0.002371 -0.002373 -0.000006 10 H 0.000222 -0.000006 0.002371 0.477280 -0.023466 -0.001565 11 H -0.000079 -0.000007 -0.002373 -0.023466 0.468374 0.000228 12 H -0.023452 0.002374 -0.000006 -0.001565 0.000228 0.477446 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002375 0.001740 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000903 0.000334 0.000120 2 C -0.044256 -0.054313 -0.000076 0.000415 3 C 0.392488 0.395216 -0.016242 -0.009457 4 C -0.009433 -0.016231 0.395205 0.392471 5 C 0.000415 -0.000076 -0.054309 -0.044250 6 C 0.000120 0.000330 0.000919 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001740 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001748 -0.000069 -0.000004 13 H 0.468320 -0.023484 0.000226 -0.000078 14 H -0.023484 0.477375 -0.001567 0.000223 15 H 0.000226 -0.001567 0.477437 -0.023480 16 H -0.000078 0.000223 -0.023480 0.468312 Mulliken charges: 1 1 C -0.427097 2 C -0.219617 3 C -0.427107 4 C -0.427067 5 C -0.219618 6 C -0.427228 7 H 0.215019 8 H 0.208795 9 H 0.208770 10 H 0.217664 11 H 0.214920 12 H 0.217551 13 H 0.214905 14 H 0.217611 15 H 0.217546 16 H 0.214951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005473 2 C -0.010822 3 C 0.005410 4 C 0.005430 5 C -0.010848 6 C 0.005356 Electronic spatial extent (au): = 587.9268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0005 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7136 ZZ= -36.1416 XY= -0.0092 XZ= -0.0016 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1791 ZZ= 2.7511 XY= -0.0092 XZ= -0.0016 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0010 ZZZ= -1.4130 XYY= 0.0034 XXY= -0.0048 XXZ= 2.2517 XZZ= -0.0002 YZZ= 0.0014 YYZ= 1.4236 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3751 YYYY= -307.7833 ZZZZ= -89.1350 XXXY= -0.0657 XXXZ= -0.0114 YYYX= 0.0080 YYYZ= 0.0106 ZZZX= 0.0000 ZZZY= 0.0028 XXYY= -116.5102 XXZZ= -76.0264 YYZZ= -68.2276 XXYZ= -0.0034 YYXZ= 0.0003 ZZXY= -0.0229 N-N= 2.288126364984D+02 E-N=-9.959707916024D+02 KE= 2.312134558126D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FTS|RHF|3-21G|C6H10|KR411|22-Oct-2013 |0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,-2.5135893669,0.3260822079,1.1266278215|C,-1.9854027752,0.5848011 597,-0.1233638429|C,-0.8999002988,-0.116063117,-0.6115683388|C,0.68409 19192,0.4336405065,0.7203621413|C,0.0714864985,1.3007632474,1.60389634 1|C,-0.9306419835,0.8806517276,2.457015262|H,-3.3173261914,0.932543146 4,1.5000570348|H,-2.1926263886,1.5464256804,-0.5602392963|H,0.12806690 13,2.3532612346,1.3856919751|H,-0.8859730169,-0.1141858009,2.859823144 2|H,-1.429350194,1.596518034,3.0831991752|H,-2.5044041019,-0.683305127 9,1.494114318|H,-0.4755008729,0.1550717947,-1.5600805679|H,-0.79255571 84,-1.1528680148,-0.3518035535|H,0.827540369,-0.589878862,1.0133071009 |H,1.4144741505,0.8087832933,0.0281712453||Version=EM64W-G09RevD.01|St ate=1-A|HF=-231.6028019|RMSD=5.657e-009|RMSF=5.276e-005|Dipole=0.00406 57,-0.0589879,0.0191358|Quadrupole=-1.3421793,1.6281575,-0.2859782,-1. 270271,-3.1212253,-0.9910205|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:46:05 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5135893669,0.3260822079,1.1266278215 C,0,-1.9854027752,0.5848011597,-0.1233638429 C,0,-0.8999002988,-0.116063117,-0.6115683388 C,0,0.6840919192,0.4336405065,0.7203621413 C,0,0.0714864985,1.3007632474,1.603896341 C,0,-0.9306419835,0.8806517276,2.457015262 H,0,-3.3173261914,0.9325431464,1.5000570348 H,0,-2.1926263886,1.5464256804,-0.5602392963 H,0,0.1280669013,2.3532612346,1.3856919751 H,0,-0.8859730169,-0.1141858009,2.8598231442 H,0,-1.429350194,1.596518034,3.0831991752 H,0,-2.5044041019,-0.6833051279,1.494114318 H,0,-0.4755008729,0.1550717947,-1.5600805679 H,0,-0.7925557184,-1.1528680148,-0.3518035535 H,0,0.827540369,-0.589878862,1.0133071009 H,0,1.4144741505,0.8087832933,0.0281712453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1413 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3812 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3606 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6725 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.832 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0119 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4037 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7136 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.686 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4626 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3694 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6459 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8681 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0832 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.343 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6935 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3536 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3644 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0609 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8772 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6457 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6942 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.724 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4436 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4304 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3782 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3677 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0496 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8827 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6185 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7086 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8866 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7608 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0651 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4177 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.2903 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0623 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1872 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.3402 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.1489 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5599 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2871 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.2238 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9205 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.2325 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.7435 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7327 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9936 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3893 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9121 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3488 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9659 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1291 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0132 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4901 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2479 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.6099 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1131 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2583 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1161 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3807 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8293 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8092 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3116 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0498 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0513 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4128 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6835 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4779 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.8957 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9578 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8808 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2544 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513589 0.326082 1.126628 2 6 0 -1.985403 0.584801 -0.123364 3 6 0 -0.899900 -0.116063 -0.611568 4 6 0 0.684092 0.433641 0.720362 5 6 0 0.071486 1.300763 1.603896 6 6 0 -0.930642 0.880652 2.457015 7 1 0 -3.317326 0.932543 1.500057 8 1 0 -2.192626 1.546426 -0.560239 9 1 0 0.128067 2.353261 1.385692 10 1 0 -0.885973 -0.114186 2.859823 11 1 0 -1.429350 1.596518 3.083199 12 1 0 -2.504404 -0.683305 1.494114 13 1 0 -0.475501 0.155072 -1.560081 14 1 0 -0.792556 -1.152868 -0.351804 15 1 0 0.827540 -0.589879 1.013307 16 1 0 1.414474 0.808783 0.028171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381447 0.000000 3 C 2.412636 1.381257 0.000000 4 C 3.225180 2.803734 2.141318 0.000000 5 C 2.803641 2.779716 2.803439 1.381239 0.000000 6 C 2.140841 2.803285 3.226545 2.413120 1.381509 7 H 1.073889 2.128483 3.376757 4.107088 3.410340 8 H 2.106603 1.076347 2.106572 3.339721 3.141662 9 H 3.339898 3.141887 3.338162 2.106364 1.076367 10 H 2.418044 3.255262 3.471420 2.709707 2.120415 11 H 2.572499 3.408051 4.106648 3.376673 2.127985 12 H 1.074241 2.119833 2.707415 3.465944 3.253274 13 H 3.376604 2.128057 1.073920 2.573456 3.409187 14 H 2.708322 2.120038 1.074228 2.418065 3.254480 15 H 3.466262 3.253389 2.418424 1.074237 2.120128 16 H 4.107224 3.410615 2.573118 1.073927 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.571910 0.000000 8 H 3.337617 2.426236 0.000000 9 H 2.106461 3.728572 3.134206 0.000000 10 H 1.074221 2.975917 4.020174 3.047890 0.000000 11 H 1.073909 2.551794 3.722868 2.424817 1.808774 12 H 2.418650 1.808824 3.047831 4.020248 2.192801 13 H 4.107393 4.247926 2.425710 3.724769 4.447082 14 H 3.470408 3.762020 3.047922 4.019873 3.376705 15 H 2.708867 4.442366 4.020106 3.047951 2.563598 16 H 3.376984 4.956985 3.728474 2.425514 3.763267 11 12 13 14 15 11 H 0.000000 12 H 2.979685 0.000000 13 H 4.954558 3.761307 0.000000 14 H 4.445658 2.560923 1.808636 0.000000 15 H 3.762757 3.367753 2.979126 2.192076 0.000000 16 H 4.247477 4.442176 2.553799 2.977153 1.808657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068700 1.207453 -0.179702 2 6 0 1.389767 0.002176 0.414115 3 6 0 1.072472 -1.205178 -0.177062 4 6 0 -1.068843 -1.207644 -0.179598 5 6 0 -1.389945 -0.002296 0.413572 6 6 0 -1.072138 1.205473 -0.177072 7 1 0 1.273612 2.126100 0.337344 8 1 0 1.566679 0.003696 1.475823 9 1 0 -1.567519 -0.003579 1.475190 10 1 0 -1.099166 1.282271 -1.248203 11 1 0 -1.278170 2.121612 0.344005 12 1 0 1.093632 1.279951 -1.251204 13 1 0 1.279356 -2.121818 0.342817 14 1 0 1.099006 -1.280964 -1.248284 15 1 0 -1.093068 -1.281318 -1.251032 16 1 0 -1.274435 -2.125859 0.338023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346736 3.7569883 2.3793958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8126364984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\boat_ts_guess_QTS2_OPT_2(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801865 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.33D-03 6.16D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-05 9.95D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.63D-07 1.78D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.07D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-12 3.55D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-14 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.71D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-12 4.58D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09234 -1.03913 -0.94462 -0.87858 Alpha occ. eigenvalues -- -0.77579 -0.72508 -0.66472 -0.62745 -0.61205 Alpha occ. eigenvalues -- -0.56356 -0.54067 -0.52280 -0.50452 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31323 -0.29228 Alpha virt. eigenvalues -- 0.14583 0.17037 0.26437 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31833 0.34065 0.35700 0.37643 0.38683 Alpha virt. eigenvalues -- 0.38922 0.42534 0.43029 0.48116 0.53566 Alpha virt. eigenvalues -- 0.59312 0.63310 0.84100 0.87172 0.96814 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00475 1.01012 1.07038 Alpha virt. eigenvalues -- 1.08298 1.09464 1.12965 1.16183 1.18638 Alpha virt. eigenvalues -- 1.25698 1.25800 1.31751 1.32586 1.32658 Alpha virt. eigenvalues -- 1.36844 1.37298 1.37379 1.40829 1.41332 Alpha virt. eigenvalues -- 1.43864 1.46718 1.47402 1.61217 1.78579 Alpha virt. eigenvalues -- 1.84883 1.86598 1.97376 2.11057 2.63466 Alpha virt. eigenvalues -- 2.69513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341735 0.439079 -0.105808 -0.019996 -0.032924 0.081411 2 C 0.439079 5.281894 0.439396 -0.032889 -0.085931 -0.032926 3 C -0.105808 0.439396 5.341731 0.081038 -0.032904 -0.019991 4 C -0.019996 -0.032889 0.081038 5.341567 0.439396 -0.105662 5 C -0.032924 -0.085931 -0.032904 0.439396 5.281830 0.439080 6 C 0.081411 -0.032926 -0.019991 -0.105662 0.439080 5.341822 7 H 0.392459 -0.044192 0.003242 0.000120 0.000416 -0.009506 8 H -0.043448 0.407734 -0.043432 0.000475 -0.000292 0.000471 9 H 0.000480 -0.000292 0.000466 -0.043486 0.407771 -0.043486 10 H -0.016231 -0.000074 0.000327 0.000913 -0.054243 0.395171 11 H -0.009471 0.000419 0.000120 0.003245 -0.044287 0.392469 12 H 0.395209 -0.054372 0.000916 0.000334 -0.000074 -0.016237 13 H 0.003246 -0.044256 0.392488 -0.009433 0.000415 0.000120 14 H 0.000903 -0.054313 0.395216 -0.016231 -0.000076 0.000330 15 H 0.000334 -0.000076 -0.016242 0.395205 -0.054309 0.000919 16 H 0.000120 0.000415 -0.009457 0.392471 -0.044250 0.003242 7 8 9 10 11 12 1 C 0.392459 -0.043448 0.000480 -0.016231 -0.009471 0.395209 2 C -0.044192 0.407734 -0.000292 -0.000074 0.000419 -0.054372 3 C 0.003242 -0.043432 0.000466 0.000327 0.000120 0.000916 4 C 0.000120 0.000475 -0.043486 0.000913 0.003245 0.000334 5 C 0.000416 -0.000292 0.407771 -0.054243 -0.044287 -0.000074 6 C -0.009506 0.000471 -0.043486 0.395171 0.392469 -0.016237 7 H 0.468209 -0.002359 -0.000007 0.000222 -0.000079 -0.023452 8 H -0.002359 0.469664 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469758 0.002371 -0.002373 -0.000006 10 H 0.000222 -0.000006 0.002371 0.477280 -0.023466 -0.001565 11 H -0.000079 -0.000007 -0.002373 -0.023466 0.468374 0.000228 12 H -0.023452 0.002374 -0.000006 -0.001565 0.000228 0.477446 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002375 0.001740 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000903 0.000334 0.000120 2 C -0.044256 -0.054313 -0.000076 0.000415 3 C 0.392488 0.395216 -0.016242 -0.009457 4 C -0.009433 -0.016231 0.395205 0.392471 5 C 0.000415 -0.000076 -0.054309 -0.044250 6 C 0.000120 0.000330 0.000919 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001740 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001748 -0.000069 -0.000004 13 H 0.468320 -0.023484 0.000226 -0.000078 14 H -0.023484 0.477375 -0.001567 0.000223 15 H 0.000226 -0.001567 0.477437 -0.023480 16 H -0.000078 0.000223 -0.023480 0.468312 Mulliken charges: 1 1 C -0.427097 2 C -0.219617 3 C -0.427107 4 C -0.427067 5 C -0.219618 6 C -0.427228 7 H 0.215019 8 H 0.208795 9 H 0.208769 10 H 0.217664 11 H 0.214920 12 H 0.217551 13 H 0.214905 14 H 0.217611 15 H 0.217546 16 H 0.214951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005473 2 C -0.010822 3 C 0.005410 4 C 0.005430 5 C -0.010848 6 C 0.005356 APT charges: 1 1 C 0.064488 2 C -0.168572 3 C 0.064025 4 C 0.064466 5 C -0.168489 6 C 0.064041 7 H 0.005010 8 H 0.022873 9 H 0.022786 10 H 0.003739 11 H 0.004794 12 H 0.003593 13 H 0.004897 14 H 0.003734 15 H 0.003664 16 H 0.004951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073091 2 C -0.145699 3 C 0.072656 4 C 0.073080 5 C -0.145703 6 C 0.072575 Electronic spatial extent (au): = 587.9268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0005 Z= -0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7136 ZZ= -36.1416 XY= -0.0092 XZ= -0.0016 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9303 YY= 3.1791 ZZ= 2.7511 XY= -0.0092 XZ= -0.0016 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0010 ZZZ= -1.4130 XYY= 0.0034 XXY= -0.0048 XXZ= 2.2517 XZZ= -0.0002 YZZ= 0.0014 YYZ= 1.4236 XYZ= 0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3751 YYYY= -307.7833 ZZZZ= -89.1350 XXXY= -0.0657 XXXZ= -0.0114 YYYX= 0.0080 YYYZ= 0.0106 ZZZX= 0.0000 ZZZY= 0.0028 XXYY= -116.5102 XXZZ= -76.0264 YYZZ= -68.2276 XXYZ= -0.0034 YYXZ= 0.0003 ZZXY= -0.0229 N-N= 2.288126364984D+02 E-N=-9.959707912684D+02 KE= 2.312134556944D+02 Exact polarizability: 63.787 -0.023 74.260 -0.004 0.008 50.333 Approx polarizability: 59.568 -0.028 74.191 -0.001 0.011 47.591 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.4303 -4.1960 0.0005 0.0006 0.0008 2.3321 Low frequencies --- 3.6021 155.2727 381.5406 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2251416 1.1526816 0.3271451 Diagonal vibrational hyperpolarizability: 0.0387221 0.0981043 0.5216835 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.4303 155.2726 381.5406 Red. masses -- 8.4561 2.2257 5.3950 Frc consts -- 3.5107 0.0316 0.4627 IR Inten -- 1.5784 0.0000 0.0611 Raman Activ -- 27.0121 0.1963 42.6332 Depolar (P) -- 0.7500 0.7500 0.1875 Depolar (U) -- 0.8571 0.8571 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 394.9598 441.5391 459.0160 Red. masses -- 4.5449 2.1407 2.1234 Frc consts -- 0.4177 0.2459 0.2636 IR Inten -- 0.0001 12.0624 0.1625 Raman Activ -- 21.1308 18.2939 1.7544 Depolar (P) -- 0.7500 0.7500 0.1181 Depolar (U) -- 0.8571 0.8571 0.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.02 -0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.08 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.02 -0.04 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.07 -0.06 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.12 0.00 0.15 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.07 -0.06 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.04 0.01 -0.06 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.14 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.42 0.00 0.19 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.15 -0.29 -0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.02 0.03 -0.20 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.20 -0.10 -0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.06 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.20 0.10 -0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.15 0.29 -0.07 16 1 -0.23 -0.16 -0.03 -0.04 0.00 -0.09 0.02 -0.03 -0.20 7 8 9 A A A Frequencies -- 459.7996 494.0485 858.2598 Red. masses -- 1.7384 1.8137 1.4364 Frc consts -- 0.2165 0.2608 0.6234 IR Inten -- 2.7196 0.0416 0.1334 Raman Activ -- 0.6652 8.1996 5.1331 Depolar (P) -- 0.5957 0.1963 0.7315 Depolar (U) -- 0.7466 0.3282 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.00 0.00 0.14 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.00 0.09 -0.04 0.05 -0.09 0.02 0.00 0.04 -0.01 4 6 -0.03 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.06 0.00 -0.09 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 0.08 0.02 -0.05 0.09 0.02 0.00 -0.03 -0.02 7 1 0.03 0.04 -0.30 -0.01 -0.03 0.25 -0.37 -0.03 0.13 8 1 0.02 0.00 0.13 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.23 0.00 -0.06 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.12 0.31 0.04 -0.12 0.32 0.04 -0.22 0.08 -0.01 11 1 0.04 -0.04 0.24 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.05 -0.40 -0.06 0.12 0.32 0.04 0.22 0.08 -0.01 13 1 0.03 -0.04 -0.30 -0.01 0.03 0.25 -0.38 0.03 0.12 14 1 -0.05 0.40 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.12 -0.31 0.03 -0.12 -0.32 0.04 -0.21 -0.07 0.00 16 1 0.04 0.03 0.24 0.01 0.03 0.25 0.39 0.03 0.13 10 11 12 A A A Frequencies -- 865.0974 871.9167 885.8934 Red. masses -- 1.2596 1.4569 1.0881 Frc consts -- 0.5554 0.6526 0.5031 IR Inten -- 15.9599 71.2321 7.2847 Raman Activ -- 1.1523 6.2686 0.6222 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.04 2 6 0.01 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.31 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 8 1 -0.02 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.11 -0.01 0.02 -0.19 0.18 -0.01 11 1 0.28 0.06 -0.04 -0.39 -0.01 -0.04 0.36 -0.07 0.20 12 1 -0.36 -0.12 0.03 0.14 0.02 -0.02 0.19 0.18 -0.02 13 1 0.27 0.06 0.05 -0.40 -0.01 0.04 0.36 -0.07 -0.20 14 1 0.38 -0.12 -0.03 0.11 -0.02 -0.02 -0.19 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 16 1 -0.30 0.06 0.04 -0.37 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.0035 1085.0132 1105.9253 Red. masses -- 1.2286 1.0428 1.8257 Frc consts -- 0.6966 0.7233 1.3156 IR Inten -- 0.0001 0.0001 2.6557 Raman Activ -- 0.7830 3.8132 7.0221 Depolar (P) -- 0.7499 0.7500 0.0531 Depolar (U) -- 0.8571 0.8571 0.1008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.15 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.16 -0.15 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.24 -0.16 -0.15 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.15 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.0878 1131.1963 1160.3913 Red. masses -- 1.0769 1.9117 1.2588 Frc consts -- 0.7946 1.4412 0.9987 IR Inten -- 0.2061 26.6013 0.1577 Raman Activ -- 0.0002 0.1107 19.4456 Depolar (P) -- 0.4889 0.7499 0.3163 Depolar (U) -- 0.6567 0.8571 0.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.16 -0.05 0.31 -0.26 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.12 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.16 0.15 -0.05 -0.32 0.27 -0.35 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.16 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.18 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.16 -0.05 0.31 0.26 -0.35 0.20 0.10 19 20 21 A A A Frequencies -- 1162.4687 1188.1630 1197.6732 Red. masses -- 1.2217 1.2200 1.2365 Frc consts -- 0.9727 1.0148 1.0450 IR Inten -- 31.3795 0.0001 0.0002 Raman Activ -- 2.9720 5.4867 6.9336 Depolar (P) -- 0.7494 0.1558 0.7500 Depolar (U) -- 0.8568 0.2697 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.04 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.02 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.04 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.0417 1396.6172 1403.1423 Red. masses -- 1.2706 1.4492 2.0929 Frc consts -- 1.1107 1.6655 2.4278 IR Inten -- 20.3974 3.5179 2.1261 Raman Activ -- 3.2378 7.0256 2.5910 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.10 0.12 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.42 -0.06 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.16 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.07 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.05 0.40 0.06 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 16 1 -0.13 -0.05 -0.10 0.12 -0.09 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6503 1423.7772 1583.0834 Red. masses -- 1.8769 1.3463 1.3348 Frc consts -- 2.2224 1.6080 1.9709 IR Inten -- 0.1071 0.0002 10.4396 Raman Activ -- 9.9421 8.9869 0.0187 Depolar (P) -- 0.0505 0.7498 0.7479 Depolar (U) -- 0.0962 0.8570 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.16 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.09 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.11 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.01 -0.01 0.16 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.40 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7587 1671.4368 1686.9664 Red. masses -- 1.1979 1.2693 1.3699 Frc consts -- 1.8063 2.0893 2.2970 IR Inten -- 0.0003 0.5713 3.9586 Raman Activ -- 9.3709 3.5263 17.4358 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.07 0.02 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.01 -0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.01 -0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.07 0.02 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.03 -0.16 0.43 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.17 0.03 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.17 0.03 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.46 -0.08 11 1 0.03 0.20 -0.31 -0.03 -0.16 0.33 0.03 -0.17 0.43 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.11 -0.47 -0.08 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.05 0.06 0.05 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.02 -0.01 -0.01 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.02 -0.01 -0.01 16 1 -0.03 0.19 0.31 -0.03 0.16 0.33 -0.05 0.06 0.05 31 32 33 A A A Frequencies -- 1687.2612 1747.8109 3302.1567 Red. masses -- 1.3524 2.8588 1.0710 Frc consts -- 2.2683 5.1454 6.8807 IR Inten -- 4.5522 0.0000 0.4204 Raman Activ -- 16.5033 22.6241 20.6731 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.01 0.06 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 -0.09 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 -0.09 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.01 0.06 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 0.00 -0.01 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.05 -0.07 0.08 -0.01 0.00 0.20 0.04 0.21 0.12 8 1 0.00 -0.16 0.03 0.00 0.38 0.00 -0.09 0.00 -0.52 9 1 0.00 -0.16 0.03 0.00 -0.38 0.00 -0.10 0.00 0.55 10 1 -0.01 -0.03 -0.01 -0.01 0.30 0.08 0.00 -0.01 0.18 11 1 -0.05 -0.07 0.08 -0.01 0.00 -0.20 0.04 -0.21 -0.13 12 1 0.01 -0.03 -0.01 -0.01 -0.30 -0.07 0.00 0.01 -0.17 13 1 -0.03 0.17 0.43 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 -0.11 0.46 -0.08 0.02 -0.30 0.08 0.00 -0.01 -0.20 15 1 0.11 0.46 -0.08 0.01 0.30 -0.08 0.00 0.01 0.20 16 1 0.03 0.17 0.43 0.01 0.00 0.20 0.05 0.23 -0.13 34 35 36 A A A Frequencies -- 3303.0198 3307.4440 3309.1100 Red. masses -- 1.0590 1.0815 1.0754 Frc consts -- 6.8070 6.9708 6.9379 IR Inten -- 0.0010 27.4562 31.1203 Raman Activ -- 26.8553 77.4815 2.2594 Depolar (P) -- 0.7500 0.7004 0.7494 Depolar (U) -- 0.8571 0.8238 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.27 0.16 -0.03 -0.16 -0.10 0.03 0.16 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.43 9 1 0.00 0.00 0.02 -0.11 0.00 0.65 0.07 0.00 -0.39 10 1 0.00 -0.02 0.40 0.00 0.00 0.04 0.00 -0.02 0.35 11 1 0.06 -0.27 -0.16 0.03 -0.14 -0.08 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.40 0.00 0.00 0.08 0.00 0.02 -0.35 13 1 -0.05 0.25 -0.15 -0.03 0.16 -0.10 0.03 -0.16 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.08 0.00 -0.02 -0.34 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 16 1 -0.05 -0.25 0.15 0.03 0.14 -0.08 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.6345 3324.7645 3380.0442 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8461 6.9322 7.5057 IR Inten -- 30.8543 1.1240 0.0014 Raman Activ -- 0.2723 361.6905 23.5411 Depolar (P) -- 0.7292 0.0786 0.7500 Depolar (U) -- 0.8434 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.33 0.18 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.29 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.35 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.35 -0.19 40 41 42 A A A Frequencies -- 3384.1440 3397.0563 3403.8757 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5741 7.6040 IR Inten -- 1.5768 12.5526 40.0535 Raman Activ -- 36.0199 92.1132 97.7907 Depolar (P) -- 0.7500 0.7500 0.6028 Depolar (U) -- 0.8571 0.8571 0.7522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.34 -0.19 0.07 0.31 0.17 -0.06 -0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 11 1 -0.07 0.34 0.19 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.35 13 1 -0.07 0.32 -0.18 -0.07 0.32 -0.18 -0.06 0.30 -0.16 14 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.33 16 1 -0.07 -0.32 0.18 0.07 0.32 -0.17 0.06 0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98701 480.36913 758.48719 X 1.00000 -0.00063 -0.00003 Y 0.00063 1.00000 0.00002 Z 0.00003 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18031 0.11419 Rotational constants (GHZ): 4.53467 3.75699 2.37940 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.7 (Joules/Mol) 95.29963 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.40 548.95 568.26 635.28 660.42 (Kelvin) 661.55 710.82 1234.84 1244.68 1254.49 1274.60 1411.44 1561.09 1591.18 1610.12 1627.54 1669.54 1672.53 1709.50 1723.18 1752.49 2009.42 2018.81 2039.68 2048.50 2277.70 2301.69 2404.82 2427.17 2427.59 2514.71 4751.06 4752.30 4758.67 4761.07 4773.33 4783.59 4863.12 4869.02 4887.60 4897.41 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123023 Sum of electronic and zero-point Energies= -231.450932 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.566 74.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.055 15.605 8.947 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.510 1.033 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.380 0.822 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259175D-56 -56.586407 -130.295018 Total V=0 0.185620D+14 13.268624 30.552135 Vib (Bot) 0.650508D-69 -69.186747 -159.308373 Vib (Bot) 1 0.130387D+01 0.115235 0.265337 Vib (Bot) 2 0.473372D+00 -0.324797 -0.747874 Vib (Bot) 3 0.452936D+00 -0.343963 -0.792005 Vib (Bot) 4 0.391039D+00 -0.407780 -0.938947 Vib (Bot) 5 0.370851D+00 -0.430801 -0.991955 Vib (Bot) 6 0.369979D+00 -0.431823 -0.994309 Vib (Bot) 7 0.334419D+00 -0.475709 -1.095361 Vib (V=0) 0.465890D+01 0.668284 1.538780 Vib (V=0) 1 0.189645D+01 0.277942 0.639985 Vib (V=0) 2 0.118854D+01 0.075012 0.172722 Vib (V=0) 3 0.117465D+01 0.069908 0.160969 Vib (V=0) 4 0.113475D+01 0.054901 0.126415 Vib (V=0) 5 0.112252D+01 0.050194 0.115576 Vib (V=0) 6 0.112200D+01 0.049993 0.115113 Vib (V=0) 7 0.110153D+01 0.041996 0.096698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136315D+06 5.134543 11.822721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193646 0.000044868 0.000092541 2 6 -0.000082883 0.000021138 0.000017816 3 6 0.000054388 -0.000029303 -0.000015190 4 6 0.000019369 -0.000020736 -0.000010164 5 6 -0.000007619 0.000059622 0.000057062 6 6 -0.000127233 -0.000062190 -0.000173995 7 1 -0.000033712 -0.000005924 -0.000028843 8 1 -0.000003892 0.000005990 -0.000019147 9 1 0.000001715 0.000004147 -0.000026291 10 1 0.000009196 -0.000001573 0.000005138 11 1 0.000037303 -0.000021791 0.000073659 12 1 -0.000058749 0.000001638 0.000018629 13 1 0.000012119 0.000002748 0.000001781 14 1 -0.000009616 -0.000002867 -0.000003646 15 1 0.000009413 0.000009276 0.000024271 16 1 -0.000013446 -0.000005043 -0.000013621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193646 RMS 0.000052763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093904 RMS 0.000019156 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07795 0.00294 0.00917 0.01563 0.01652 Eigenvalues --- 0.01702 0.03077 0.03117 0.03761 0.03990 Eigenvalues --- 0.04918 0.04991 0.05479 0.05883 0.06441 Eigenvalues --- 0.06455 0.06618 0.06643 0.06907 0.07529 Eigenvalues --- 0.08511 0.08733 0.10138 0.13070 0.13197 Eigenvalues --- 0.14252 0.16295 0.22090 0.38572 0.38615 Eigenvalues --- 0.38966 0.39093 0.39279 0.39614 0.39772 Eigenvalues --- 0.39808 0.39887 0.40188 0.40270 0.48038 Eigenvalues --- 0.48523 0.57799 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55536 -0.55522 -0.14995 -0.14993 0.14976 R10 D41 D21 D34 D6 1 0.14976 -0.11782 0.11745 -0.11725 0.11724 Angle between quadratic step and forces= 62.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182366 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04560 -0.00009 0.00000 -0.00162 -0.00162 4.04398 R3 2.02936 0.00001 0.00000 0.00009 0.00009 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61020 0.00006 0.00000 0.00035 0.00035 2.61055 R6 2.03400 0.00001 0.00000 0.00004 0.00004 2.03404 R7 4.04651 -0.00001 0.00000 -0.00252 -0.00252 4.04398 R8 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R9 2.03000 0.00000 0.00000 0.00004 0.00004 2.03003 R10 2.61016 0.00002 0.00000 0.00039 0.00039 2.61055 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61067 0.00001 0.00000 -0.00012 -0.00012 2.61055 R14 2.03404 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R16 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 A1 1.80398 0.00002 0.00000 0.00044 0.00044 1.80442 A2 2.08868 -0.00002 0.00000 -0.00058 -0.00058 2.08810 A3 2.07401 0.00001 0.00000 0.00038 0.00038 2.07439 A4 1.76299 0.00002 0.00000 0.00107 0.00107 1.76406 A5 1.59530 0.00001 0.00000 -0.00017 -0.00017 1.59513 A6 2.00213 -0.00002 0.00000 -0.00048 -0.00048 2.00165 A7 2.12382 -0.00003 0.00000 -0.00003 -0.00003 2.12379 A8 2.04989 0.00002 0.00000 0.00001 0.00001 2.04989 A9 2.05011 0.00001 0.00000 -0.00021 -0.00021 2.04989 A10 1.80414 -0.00001 0.00000 0.00028 0.00028 1.80442 A11 2.08821 0.00001 0.00000 -0.00012 -0.00011 2.08810 A12 2.07464 -0.00001 0.00000 -0.00025 -0.00025 2.07439 A13 1.76423 0.00000 0.00000 -0.00018 -0.00018 1.76406 A14 1.59424 0.00001 0.00000 0.00089 0.00089 1.59513 A15 2.00178 0.00000 0.00000 -0.00013 -0.00013 2.00165 A16 1.80386 0.00000 0.00000 0.00056 0.00056 1.80442 A17 1.59461 0.00001 0.00000 0.00052 0.00052 1.59513 A18 1.76385 -0.00001 0.00000 0.00021 0.00021 1.76406 A19 2.07480 -0.00002 0.00000 -0.00041 -0.00041 2.07439 A20 2.08821 0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00179 0.00000 0.00000 -0.00014 -0.00014 2.00165 A22 2.12448 -0.00003 0.00000 -0.00069 -0.00069 2.12379 A23 2.04978 0.00001 0.00000 0.00012 0.00012 2.04989 A24 2.04955 0.00002 0.00000 0.00035 0.00035 2.04989 A25 1.80429 0.00002 0.00000 0.00013 0.00013 1.80442 A26 1.59467 0.00001 0.00000 0.00046 0.00046 1.59513 A27 1.76365 0.00002 0.00000 0.00041 0.00041 1.76406 A28 2.07490 0.00000 0.00000 -0.00051 -0.00051 2.07439 A29 2.08774 -0.00001 0.00000 0.00036 0.00036 2.08810 A30 2.00204 -0.00001 0.00000 -0.00039 -0.00039 2.00165 D1 1.13248 0.00000 0.00000 -0.00233 -0.00233 1.13015 D2 -1.63644 0.00000 0.00000 -0.00157 -0.00157 -1.63800 D3 3.07292 0.00003 0.00000 -0.00097 -0.00097 3.07194 D4 0.30400 0.00003 0.00000 -0.00021 -0.00021 0.30379 D5 -0.59848 -0.00003 0.00000 -0.00252 -0.00252 -0.60100 D6 2.91579 -0.00002 0.00000 -0.00175 -0.00175 2.91404 D7 -0.00327 0.00001 0.00000 0.00327 0.00327 0.00000 D8 -2.10033 0.00000 0.00000 0.00364 0.00364 -2.09669 D9 2.16681 0.00001 0.00000 0.00389 0.00389 2.17070 D10 -2.17398 0.00001 0.00000 0.00328 0.00328 -2.17070 D11 2.01214 0.00001 0.00000 0.00366 0.00366 2.01580 D12 -0.00391 0.00002 0.00000 0.00391 0.00391 0.00000 D13 2.09301 0.00002 0.00000 0.00368 0.00368 2.09669 D14 -0.00406 0.00002 0.00000 0.00406 0.00406 0.00000 D15 -2.02010 0.00003 0.00000 0.00431 0.00431 -2.01580 D16 -1.12980 0.00000 0.00000 -0.00035 -0.00035 -1.13015 D17 -3.07167 0.00001 0.00000 -0.00027 -0.00027 -3.07194 D18 0.60021 0.00001 0.00000 0.00079 0.00079 0.60100 D19 1.63908 0.00000 0.00000 -0.00107 -0.00107 1.63800 D20 -0.30279 0.00001 0.00000 -0.00099 -0.00099 -0.30379 D21 -2.91410 0.00001 0.00000 0.00007 0.00007 -2.91404 D22 -0.00225 0.00000 0.00000 0.00225 0.00225 0.00000 D23 2.09462 -0.00001 0.00000 0.00206 0.00206 2.09669 D24 -2.17276 0.00000 0.00000 0.00206 0.00206 -2.17070 D25 2.16853 0.00001 0.00000 0.00216 0.00216 2.17070 D26 -2.01777 0.00000 0.00000 0.00198 0.00198 -2.01580 D27 -0.00197 0.00000 0.00000 0.00197 0.00197 0.00000 D28 -2.09890 0.00001 0.00000 0.00222 0.00222 -2.09669 D29 -0.00203 0.00000 0.00000 0.00203 0.00203 0.00000 D30 2.01377 0.00000 0.00000 0.00203 0.00203 2.01580 D31 1.13149 0.00000 0.00000 -0.00133 -0.00133 1.13015 D32 -1.63728 -0.00001 0.00000 -0.00072 -0.00072 -1.63800 D33 -0.59885 -0.00001 0.00000 -0.00214 -0.00214 -0.60099 D34 2.91557 -0.00002 0.00000 -0.00153 -0.00153 2.91404 D35 3.07267 -0.00001 0.00000 -0.00073 -0.00073 3.07194 D36 0.30391 -0.00001 0.00000 -0.00012 -0.00012 0.30379 D37 -1.12894 -0.00002 0.00000 -0.00121 -0.00121 -1.13015 D38 0.60175 0.00000 0.00000 -0.00076 -0.00076 0.60100 D39 -3.06996 -0.00005 0.00000 -0.00199 -0.00199 -3.07194 D40 1.63987 -0.00002 0.00000 -0.00187 -0.00187 1.63800 D41 -2.91262 0.00000 0.00000 -0.00142 -0.00142 -2.91404 D42 -0.30115 -0.00005 0.00000 -0.00264 -0.00264 -0.30379 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:46:14 2013.