Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6488. 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 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.88368 2.84355 0.56747 C 0.97578 1.6557 0.0082 C 0.42698 0.38047 0.59921 C -0.66083 0.04089 -0.45531 C -0.47918 1.20151 -1.40221 C -1.37716 2.13779 -1.62416 H -2.33705 2.12823 -1.14098 H -1.19213 2.9521 -2.29851 H 0.47203 1.24507 -1.90534 H 1.4586 1.55305 -0.94896 H 1.27927 3.72359 0.09724 H 0.40925 2.98553 1.52126 H -0.4663 -0.91848 -0.92528 H -1.65525 0.00096 -0.02372 H 1.17182 -0.40711 0.66271 H 0.01033 0.5209 1.59088 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41402 0.1308 -0.30667 C -0.96281 -1.14443 0.28433 C -0.87072 -2.33228 -0.27494 C 1.39012 -1.62652 1.9167 C 0.49214 -0.69024 1.69475 C 0.67379 0.47038 0.74784 H 0.47926 1.42974 1.21781 H 1.66821 0.51031 0.31625 H -0.45906 -0.73381 2.19787 H -1.44564 -1.04178 1.2415 H -1.15886 0.91838 -0.37017 H 0.00263 -0.00964 -1.29835 H 1.20509 -2.44084 2.59105 H 2.35001 -1.61696 1.43351 H -1.26631 -3.21233 0.1953 H -0.39629 -2.47426 -1.22872 Iteration 1 RMS(Cart)= 0.07309815 RMS(Int)= 0.72970033 Iteration 2 RMS(Cart)= 0.04881146 RMS(Int)= 0.72235086 Iteration 3 RMS(Cart)= 0.04624633 RMS(Int)= 0.71868827 Iteration 4 RMS(Cart)= 0.04179194 RMS(Int)= 0.71824428 Iteration 5 RMS(Cart)= 0.03767872 RMS(Int)= 0.72011751 Iteration 6 RMS(Cart)= 0.03448171 RMS(Int)= 0.72334093 Iteration 7 RMS(Cart)= 0.02908440 RMS(Int)= 0.72606370 Iteration 8 RMS(Cart)= 0.01098659 RMS(Int)= 0.72728306 Iteration 9 RMS(Cart)= 0.00982056 RMS(Int)= 0.72802698 Iteration 10 RMS(Cart)= 0.00961418 RMS(Int)= 0.72877194 Iteration 11 RMS(Cart)= 0.00948768 RMS(Int)= 0.72970659 Iteration 12 RMS(Cart)= 0.00916917 RMS(Int)= 0.73090675 Iteration 13 RMS(Cart)= 0.00669323 RMS(Int)= 0.73213295 Iteration 14 RMS(Cart)= 0.00564437 RMS(Int)= 0.73326997 Iteration 15 RMS(Cart)= 0.00515144 RMS(Int)= 0.73441338 Iteration 16 RMS(Cart)= 0.00480652 RMS(Int)= 0.73556696 Iteration 17 RMS(Cart)= 0.00447387 RMS(Int)= 0.73671615 Iteration 18 RMS(Cart)= 0.00412870 RMS(Int)= 0.73784251 Iteration 19 RMS(Cart)= 0.00377632 RMS(Int)= 0.73892984 Iteration 20 RMS(Cart)= 0.00342747 RMS(Int)= 0.73996584 Iteration 21 RMS(Cart)= 0.00309261 RMS(Int)= 0.74094228 Iteration 22 RMS(Cart)= 0.00278015 RMS(Int)= 0.74185463 Iteration 23 RMS(Cart)= 0.00249586 RMS(Int)= 0.74270145 Iteration 24 RMS(Cart)= 0.00224173 RMS(Int)= 0.74348328 Iteration 25 RMS(Cart)= 0.00202025 RMS(Int)= 0.74420302 Iteration 26 RMS(Cart)= 0.00183009 RMS(Int)= 0.74486461 Iteration 27 RMS(Cart)= 0.00166869 RMS(Int)= 0.74547254 Iteration 28 RMS(Cart)= 0.00147000 RMS(Int)= 0.74599661 Iteration 29 RMS(Cart)= 0.00112275 RMS(Int)= 0.74628515 Iteration 30 RMS(Cart)= 0.00101733 RMS(Int)= 0.74645891 Iteration 31 RMS(Cart)= 0.00081061 RMS(Int)= 0.74658105 Iteration 32 RMS(Cart)= 0.00066184 RMS(Int)= 0.74667164 Iteration 33 RMS(Cart)= 0.00054535 RMS(Int)= 0.74674172 Iteration 34 RMS(Cart)= 0.00045225 RMS(Int)= 0.74679733 Iteration 35 RMS(Cart)= 0.00037634 RMS(Int)= 0.74684217 Iteration 36 RMS(Cart)= 0.00031371 RMS(Int)= 0.74687869 Iteration 37 RMS(Cart)= 0.00026171 RMS(Int)= 0.74690862 Iteration 38 RMS(Cart)= 0.00021842 RMS(Int)= 0.74693326 Iteration 39 RMS(Cart)= 0.00018232 RMS(Int)= 0.74695361 Iteration 40 RMS(Cart)= 0.00015219 RMS(Int)= 0.74697045 Iteration 41 RMS(Cart)= 0.00012705 RMS(Int)= 0.74698440 Iteration 42 RMS(Cart)= 0.00010606 RMS(Int)= 0.74699596 Iteration 43 RMS(Cart)= 0.00008854 RMS(Int)= 0.74700556 Iteration 44 RMS(Cart)= 0.00007392 RMS(Int)= 0.74701352 Iteration 45 RMS(Cart)= 0.00006171 RMS(Int)= 0.74702014 Iteration 46 RMS(Cart)= 0.00005152 RMS(Int)= 0.74702564 Iteration 47 RMS(Cart)= 0.00004302 RMS(Int)= 0.74703020 Iteration 48 RMS(Cart)= 0.00003592 RMS(Int)= 0.74703400 Iteration 49 RMS(Cart)= 0.00002999 RMS(Int)= 0.74703715 Iteration 50 RMS(Cart)= 0.00002505 RMS(Int)= 0.74703977 Iteration 51 RMS(Cart)= 0.00002092 RMS(Int)= 0.74704195 Iteration 52 RMS(Cart)= 0.00001747 RMS(Int)= 0.74704376 Iteration 53 RMS(Cart)= 0.00001459 RMS(Int)= 0.74704527 Iteration 54 RMS(Cart)= 0.00001219 RMS(Int)= 0.74704652 Iteration 55 RMS(Cart)= 0.00001018 RMS(Int)= 0.74704756 Iteration 56 RMS(Cart)= 0.00000850 RMS(Int)= 0.74704842 Iteration 57 RMS(Cart)= 0.00000710 RMS(Int)= 0.74704914 Iteration 58 RMS(Cart)= 0.00000593 RMS(Int)= 0.74704974 Iteration 59 RMS(Cart)= 0.00000496 RMS(Int)= 0.74705024 Iteration 60 RMS(Cart)= 0.00000414 RMS(Int)= 0.74705065 Iteration 61 RMS(Cart)= 0.00000346 RMS(Int)= 0.74705100 Iteration 62 RMS(Cart)= 0.00000289 RMS(Int)= 0.74705128 Iteration 63 RMS(Cart)= 0.00000242 RMS(Int)= 0.74705152 Iteration 64 RMS(Cart)= 0.00000202 RMS(Int)= 0.74705172 Iteration 65 RMS(Cart)= 0.00000169 RMS(Int)= 0.74705188 Iteration 66 RMS(Cart)= 0.00000141 RMS(Int)= 0.74705202 Iteration 67 RMS(Cart)= 0.00000118 RMS(Int)= 0.74705213 Iteration 68 RMS(Cart)= 0.00000098 RMS(Int)= 0.74705223 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.74705231 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.74705237 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.74705243 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.74705247 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.74705251 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.74705254 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.74705257 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.74705259 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.74705261 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6906 0.1821 0.2035 1.1175 2 6.0979 4.5205 -1.5819 -1.5774 0.9971 3 2.0283 2.0402 0.0118 0.0118 1.0000 4 2.0309 2.0404 0.0095 0.0095 5 2.8513 2.6861 -0.1821 -0.1652 0.9072 6 2.0351 2.0351 0.0000 0.0000 7 2.9340 4.5111 1.5819 1.5771 0.9969 8 2.0520 2.0402 -0.0118 -0.0118 1.0000 9 2.0499 2.0404 -0.0095 -0.0095 10 2.8513 2.6539 -0.1821 -0.1974 1.0844 11 2.0520 2.0402 -0.0118 -0.0118 1.0000 12 2.0499 2.0404 -0.0095 -0.0095 13 2.4872 2.6464 0.1821 0.1592 0.8743 14 2.0351 2.0351 0.0000 0.0000 15 2.0309 2.0414 0.0106 0.0106 1.0000 16 2.0283 2.0391 0.0108 0.0108 1.0000 17 1.1186 1.3873 0.3134 0.2687 0.8575 18 2.1271 2.1046 -0.0798 -0.0225 0.2821 19 2.1262 2.1071 -0.0783 -0.0191 0.2440 20 1.7113 1.7454 0.1148 0.0341 0.2970 21 1.8990 1.9258 0.0308 0.0268 0.8680 22 2.0300 2.0057 -0.0752 -0.0243 0.3231 23 2.1784 2.1932 0.0000 0.0148 24 2.0887 2.0460 -0.0364 -0.0427 1.1741 25 2.0160 2.0439 0.0364 0.0279 0.7676 26 1.7453 1.4671 -0.3134 -0.2782 0.8879 27 1.9675 2.0935 0.0798 0.1259 1.5787 28 1.9696 2.0653 0.0783 0.0956 1.2221 29 1.9409 1.8932 -0.1148 -0.0477 0.4151 30 1.9607 1.9185 -0.0308 -0.0422 1.3690 31 1.8796 1.9489 0.0752 0.0694 0.9224 32 1.7453 1.4110 -0.3134 -0.3343 1.0669 33 1.9409 1.9088 -0.1148 -0.0321 0.2796 34 1.9607 1.9203 -0.0308 -0.0404 1.3105 35 1.9675 2.0968 0.0798 0.1293 1.6205 36 1.9696 2.0871 0.0783 0.1175 1.5011 37 1.8796 1.9475 0.0752 0.0680 0.9038 38 2.1784 2.1866 0.0000 0.0082 39 2.0160 2.0427 0.0364 0.0268 0.7361 40 2.0887 2.0524 -0.0364 -0.0363 0.9977 41 1.1186 1.4882 0.3134 0.3696 1.1794 42 1.8990 2.5698 0.0209 0.6707 32.0689 43 1.7113 1.6616 0.1247 -0.0496 -0.3979 44 2.1262 2.2133 -0.0793 0.0872 -1.0993 45 2.1271 2.1447 -0.0787 0.0177 -0.2243 46 2.0300 1.2900 -0.0752 -0.7400 9.8414 47 -1.6736 -1.8173 -0.1641 -0.1437 0.8755 48 1.4502 1.3106 -0.1638 -0.1396 0.8523 49 -3.1254 2.7994 2.6721 5.9248 2.2172 50 -0.0016 -0.3559 -0.4691 -0.3543 0.7552 51 0.0178 0.0592 0.0334 0.0414 1.2378 52 -3.1416 -3.0961 0.0338 0.0455 1.3469 53 0.0000 -0.0003 0.0000 -0.0003 54 2.0418 2.9533 -2.0619 0.9115 -0.4421 55 -2.1226 -2.1409 2.1078 -0.0184 -0.0087 56 2.1226 2.0857 -0.0203 -0.0368 1.8187 57 -2.1188 -1.2438 1.0594 0.8750 0.8259 58 0.0000 -0.0549 -1.0541 -0.0549 0.0521 59 -2.0418 -2.0779 -0.0256 -0.0361 1.4105 60 0.0000 0.8757 1.0541 0.8757 0.8308 61 2.1188 2.0646 -1.0594 -0.0542 0.0512 62 2.0018 1.8568 -0.1641 -0.1451 0.8841 63 -2.2189 -2.5429 2.6721 -0.3240 -0.1212 64 -0.0847 -0.0536 0.0334 0.0311 0.9292 65 -1.1226 -1.2711 -0.1638 -0.1485 0.9069 66 0.9398 0.6124 -0.4691 -0.3274 0.6979 67 3.0741 3.1017 0.0338 0.0276 0.8180 68 0.0000 0.0086 0.0000 0.0086 69 2.0820 2.0828 0.0203 0.0007 0.0362 70 -2.0930 -2.0555 0.0256 0.0376 1.4671 71 -2.0820 -2.0793 -0.0203 0.0027 -0.1339 72 0.0000 -0.0051 0.0000 -0.0051 73 2.1081 2.1398 0.0054 0.0317 74 2.0930 2.0684 -0.0256 -0.0246 0.9602 75 -2.1081 -2.1406 -0.0054 -0.0324 76 0.0000 0.0044 0.0000 0.0044 77 -2.0018 -1.8081 0.1641 0.1937 1.1805 78 1.1226 1.2738 0.1638 0.1512 0.9230 79 2.2189 2.6051 -2.6721 0.3861 -0.1445 80 -0.9398 -0.5962 0.4691 0.3436 0.7324 81 0.0847 0.0751 -0.0334 -0.0096 0.2867 82 -3.0741 -3.1262 -0.0338 -0.0522 1.5450 83 1.6736 1.8466 0.1641 0.1730 1.0540 84 -0.0178 -1.1683 -1.1006 -1.1505 1.0454 85 3.1254 -2.8109 -1.6050 -5.9363 3.6986 86 -1.4502 -1.2350 0.1638 0.2152 1.3139 87 3.1416 2.0333 -1.1009 -1.1083 1.0067 88 0.0016 0.3907 1.5362 0.3891 0.2533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4238 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.3921 3.2269 1.5526 estimate D2E/DX2 ! ! R3 R(1,11) 1.0796 1.0734 1.0859 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4214 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,10) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R7 R(3,4) 2.3872 1.5526 3.2269 estimate D2E/DX2 ! ! R8 R(3,15) 1.0796 1.0859 1.0734 estimate D2E/DX2 ! ! R9 R(3,16) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4044 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,13) 1.0796 1.0859 1.0734 estimate D2E/DX2 ! ! R12 R(4,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R13 R(5,6) 1.4004 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.077 1.077 1.077 estimate D2E/DX2 ! ! R15 R(6,7) 1.0803 1.0747 1.0859 estimate D2E/DX2 ! ! R16 R(6,8) 1.0791 1.0734 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.4864 64.0895 100.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.5827 121.8722 112.7315 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.7256 121.8197 112.8523 estimate D2E/DX2 ! ! A4 A(6,1,11) 100.0016 98.0477 111.2032 estimate D2E/DX2 ! ! A5 A(6,1,12) 110.34 108.8065 112.3399 estimate D2E/DX2 ! ! A6 A(11,1,12) 114.9162 116.3081 107.692 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.6615 124.8119 124.8119 estimate D2E/DX2 ! ! A8 A(1,2,10) 117.2278 119.6735 115.5074 estimate D2E/DX2 ! ! A9 A(3,2,10) 117.1063 115.5074 119.6735 estimate D2E/DX2 ! ! A10 A(2,3,4) 84.0578 100.0 64.0895 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.9465 112.7315 121.8722 estimate D2E/DX2 ! ! A12 A(2,3,16) 118.332 112.8523 121.8197 estimate D2E/DX2 ! ! A13 A(4,3,15) 108.4728 111.2032 98.0477 estimate D2E/DX2 ! ! A14 A(4,3,16) 109.9213 112.3399 108.8065 estimate D2E/DX2 ! ! A15 A(15,3,16) 111.6658 107.692 116.3081 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.8442 100.0 64.0895 estimate D2E/DX2 ! ! A17 A(3,4,13) 109.3638 111.2032 98.0477 estimate D2E/DX2 ! ! A18 A(3,4,14) 110.0246 112.3399 108.8065 estimate D2E/DX2 ! ! A19 A(5,4,13) 120.1375 112.7315 121.8722 estimate D2E/DX2 ! ! A20 A(5,4,14) 119.5826 112.8523 121.8197 estimate D2E/DX2 ! ! A21 A(13,4,14) 111.5855 107.692 116.3081 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.2802 124.8119 124.8119 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.0408 115.5074 119.6735 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.5952 119.6735 115.5074 estimate D2E/DX2 ! ! A25 A(1,6,5) 85.2659 64.0895 100.0 estimate D2E/DX2 ! ! A26 A(1,6,7) 147.2359 108.8065 111.2032 estimate D2E/DX2 ! ! A27 A(1,6,8) 95.2045 98.0477 112.3399 estimate D2E/DX2 ! ! A28 A(5,6,7) 126.8152 121.8197 112.7315 estimate D2E/DX2 ! ! A29 A(5,6,8) 122.8839 121.8722 112.8523 estimate D2E/DX2 ! ! A30 A(7,6,8) 73.911 116.3081 107.692 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -104.1238 -95.892 -114.6972 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 75.091 83.0882 64.321 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 160.3959 -179.0702 127.1348 estimate D2E/DX2 ! ! D4 D(11,1,2,10) -20.3893 -0.09 -53.8469 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.3909 1.0203 4.8506 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -177.3943 -179.9995 -176.1311 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.017 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 169.2132 116.987 -119.2925 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -122.6672 -121.6136 119.9212 estimate D2E/DX2 ! ! D10 D(11,1,6,5) 119.5029 121.6136 119.2925 estimate D2E/DX2 ! ! D11 D(11,1,6,7) -71.2669 -121.3994 0.0 estimate D2E/DX2 ! ! D12 D(11,1,6,8) -3.1473 0.0 -120.7863 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -119.0564 -116.987 -119.9212 estimate D2E/DX2 ! ! D14 D(12,1,6,7) 50.1738 0.0 120.7863 estimate D2E/DX2 ! ! D15 D(12,1,6,8) 118.2935 121.3994 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 106.3843 114.6972 95.892 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -145.6958 -127.1348 179.0702 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -3.071 -4.8506 -1.0203 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -72.8314 -64.321 -83.0882 estimate D2E/DX2 ! ! D20 D(10,2,3,15) 35.0885 53.8469 0.09 estimate D2E/DX2 ! ! D21 D(10,2,3,16) 177.7133 176.1311 179.9995 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.4919 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,13) 119.3345 119.2925 121.6136 estimate D2E/DX2 ! ! D24 D(2,3,4,14) -117.7688 -119.9212 -116.987 estimate D2E/DX2 ! ! D25 D(15,3,4,5) -119.1371 -119.2925 -121.6136 estimate D2E/DX2 ! ! D26 D(15,3,4,13) -0.2945 0.0 0.0 estimate D2E/DX2 ! ! D27 D(15,3,4,14) 122.6022 120.7863 121.3994 estimate D2E/DX2 ! ! D28 D(16,3,4,5) 118.5126 119.9212 116.987 estimate D2E/DX2 ! ! D29 D(16,3,4,13) -122.6448 -120.7863 -121.3994 estimate D2E/DX2 ! ! D30 D(16,3,4,14) 0.2519 0.0 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -103.5973 -114.6972 -95.892 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 72.9818 64.321 83.0882 estimate D2E/DX2 ! ! D33 D(13,4,5,6) 149.259 127.1348 -179.0702 estimate D2E/DX2 ! ! D34 D(13,4,5,9) -34.1619 -53.8469 -0.09 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 4.3016 4.8506 1.0203 estimate D2E/DX2 ! ! D36 D(14,4,5,9) -179.1194 -176.1311 -179.9995 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 105.8027 95.892 114.6972 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -66.9403 -1.0203 -127.1348 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -161.0532 179.0702 -4.8506 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -70.7591 -83.0882 -64.321 estimate D2E/DX2 ! ! D41 D(9,5,6,7) 116.4978 179.9995 53.8469 estimate D2E/DX2 ! ! D42 D(9,5,6,8) 22.3849 0.09 176.1311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569774 2.889060 0.360585 2 6 0 0.963560 1.566174 0.011040 3 6 0 0.811248 0.413020 0.828080 4 6 0 -0.938462 -0.134462 -0.700754 5 6 0 -0.511741 1.074846 -1.273259 6 6 0 -1.178263 2.301514 -1.163061 7 1 0 -2.140648 2.555342 -1.583038 8 1 0 -1.002599 3.126284 -1.836320 9 1 0 0.430926 1.064308 -1.793924 10 1 0 1.404301 1.423943 -0.961247 11 1 0 0.988504 3.740841 -0.153896 12 1 0 0.160674 3.103146 1.336609 13 1 0 -0.711150 -1.072838 -1.183801 14 1 0 -1.884293 -0.173892 -0.181455 15 1 0 1.551744 -0.371953 0.795836 16 1 0 0.406270 0.538449 1.821095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423825 0.000000 3 C 2.531331 1.421449 0.000000 4 C 3.541596 2.648868 2.387165 0.000000 5 C 2.670298 2.016764 2.569813 1.404379 0.000000 6 C 2.392141 2.550812 3.389573 2.491025 1.400395 7 H 3.351928 3.627071 4.372267 3.075503 2.222874 8 H 2.712015 3.116483 4.213179 3.453417 2.183203 9 H 2.826819 1.947682 2.728319 2.123039 1.076951 10 H 2.142485 1.076951 2.139011 2.825778 1.972419 11 H 1.079609 2.181056 3.474204 4.362364 3.257489 12 H 1.079731 2.182669 2.814006 3.980082 3.373063 13 H 4.441005 3.346144 2.927992 1.079609 2.158776 14 H 3.962061 3.342925 2.937613 1.079731 2.152970 15 H 3.433353 2.172142 1.079609 2.915014 3.260728 16 H 2.772219 2.154783 1.079731 2.936126 3.271925 6 7 8 9 10 6 C 0.000000 7 H 1.080275 0.000000 8 H 1.079065 1.298184 0.000000 9 H 2.125595 2.980041 2.511680 0.000000 10 H 2.735049 3.772711 3.075205 1.330469 0.000000 11 H 2.790153 3.638605 2.678194 3.188168 2.488518 12 H 2.946815 3.757727 3.379530 3.745682 3.105877 13 H 3.406592 3.920018 4.259501 2.498795 3.280027 14 H 2.754933 3.078777 3.795671 3.081141 3.738448 15 H 4.293907 5.278432 5.068587 3.166376 2.516808 16 H 3.811080 4.705610 4.696647 3.653150 3.085708 11 12 13 14 15 11 H 0.000000 12 H 1.820320 0.000000 13 H 5.207786 4.954935 0.000000 14 H 4.855806 4.150347 1.785795 0.000000 15 H 4.258439 3.782040 3.087214 3.577803 0.000000 16 H 3.807217 2.621586 3.588074 3.124790 1.786645 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 -1.552867 0.867277 -0.210094 2 6 0 -0.972882 -0.268718 0.422687 3 6 0 -0.770633 -1.539974 -0.180238 4 6 0 1.524786 -0.885135 -0.208328 5 6 0 0.974335 0.255759 0.398008 6 6 0 0.758040 1.484771 -0.237485 7 1 0 1.512383 2.164502 -0.606169 8 1 0 0.619135 2.407816 0.303880 9 1 0 0.645644 0.157328 1.418840 10 1 0 -0.648093 -0.152210 1.442865 11 1 0 -1.956472 1.677455 0.378352 12 1 0 -1.935867 0.802020 -1.217503 13 1 0 2.103581 -1.583985 0.376617 14 1 0 1.880714 -0.828629 -1.226141 15 1 0 -0.862937 -2.438048 0.411792 16 1 0 -1.122754 -1.690126 -1.189835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3276306 3.8724141 2.3396891 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 227.9354137022 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 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=4724178. 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) = -231.362511900 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0011 ********************************************************************** 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 -- -11.18998 -11.18464 -11.18115 -11.17608 -11.16957 Alpha occ. eigenvalues -- -11.14488 -1.11098 -1.02014 -0.93586 -0.89080 Alpha occ. eigenvalues -- -0.82459 -0.72813 -0.67354 -0.62203 -0.60271 Alpha occ. eigenvalues -- -0.57487 -0.54443 -0.52881 -0.49877 -0.47684 Alpha occ. eigenvalues -- -0.40892 -0.27767 -0.25174 Alpha virt. eigenvalues -- 0.08654 0.10719 0.24073 0.29636 0.30777 Alpha virt. eigenvalues -- 0.31884 0.33940 0.34355 0.35839 0.35888 Alpha virt. eigenvalues -- 0.37892 0.40363 0.48598 0.49986 0.53456 Alpha virt. eigenvalues -- 0.58382 0.62084 0.83177 0.86559 0.94003 Alpha virt. eigenvalues -- 0.97916 0.98513 1.02208 1.03304 1.03813 Alpha virt. eigenvalues -- 1.06809 1.07571 1.12940 1.15883 1.22156 Alpha virt. eigenvalues -- 1.23779 1.26462 1.27482 1.30523 1.33328 Alpha virt. eigenvalues -- 1.34764 1.36134 1.37015 1.39896 1.43276 Alpha virt. eigenvalues -- 1.44705 1.47952 1.52063 1.63590 1.70449 Alpha virt. eigenvalues -- 1.73947 1.81986 2.05251 2.13218 2.38604 Alpha virt. eigenvalues -- 2.97181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210115 0.488197 -0.068430 -0.002814 -0.049148 0.008739 2 C 0.488197 5.866782 0.441328 -0.051714 -0.479006 -0.065979 3 C -0.068430 0.441328 5.247810 0.067597 -0.054096 -0.007448 4 C -0.002814 -0.051714 0.067597 5.290574 0.442367 -0.082747 5 C -0.049148 -0.479006 -0.054096 0.442367 5.746039 0.488068 6 C 0.008739 -0.065979 -0.007448 -0.082747 0.488068 5.392430 7 H 0.001931 0.001509 0.000032 -0.004046 -0.031430 0.384230 8 H -0.004816 -0.000184 0.000022 0.003897 -0.047188 0.370704 9 H 0.002906 -0.053692 -0.005574 -0.052701 0.437764 -0.052256 10 H -0.043632 0.416345 -0.045992 0.002535 -0.039040 0.002538 11 H 0.389014 -0.047970 0.001926 -0.000038 0.001143 -0.001820 12 H 0.392581 -0.047574 0.000162 0.000102 0.000487 -0.001629 13 H -0.000012 0.000337 -0.002800 0.385267 -0.049086 0.002156 14 H 0.000160 0.000610 -0.004147 0.392139 -0.050017 0.001767 15 H 0.001782 -0.046922 0.387593 -0.002483 0.000420 -0.000001 16 H 0.000287 -0.051821 0.390217 -0.001178 0.001116 0.000286 7 8 9 10 11 12 1 C 0.001931 -0.004816 0.002906 -0.043632 0.389014 0.392581 2 C 0.001509 -0.000184 -0.053692 0.416345 -0.047970 -0.047574 3 C 0.000032 0.000022 -0.005574 -0.045992 0.001926 0.000162 4 C -0.004046 0.003897 -0.052701 0.002535 -0.000038 0.000102 5 C -0.031430 -0.047188 0.437764 -0.039040 0.001143 0.000487 6 C 0.384230 0.370704 -0.052256 0.002538 -0.001820 -0.001629 7 H 0.559891 -0.128189 0.003411 -0.000139 0.000031 -0.000130 8 H -0.128189 0.633729 -0.005628 0.000498 -0.000591 0.000212 9 H 0.003411 -0.005628 0.500169 -0.021340 0.000121 -0.000093 10 H -0.000139 0.000498 -0.021340 0.480389 -0.000808 0.001852 11 H 0.000031 -0.000591 0.000121 -0.000808 0.459288 -0.024035 12 H -0.000130 0.000212 -0.000093 0.001852 -0.024035 0.460212 13 H 0.000060 -0.000071 -0.000648 0.000029 0.000000 0.000000 14 H 0.000812 -0.000077 0.002382 -0.000074 0.000001 -0.000015 15 H 0.000001 -0.000001 0.000223 -0.001707 -0.000045 -0.000010 16 H -0.000003 0.000002 -0.000031 0.002177 0.000019 0.001349 13 14 15 16 1 C -0.000012 0.000160 0.001782 0.000287 2 C 0.000337 0.000610 -0.046922 -0.051821 3 C -0.002800 -0.004147 0.387593 0.390217 4 C 0.385267 0.392139 -0.002483 -0.001178 5 C -0.049086 -0.050017 0.000420 0.001116 6 C 0.002156 0.001767 -0.000001 0.000286 7 H 0.000060 0.000812 0.000001 -0.000003 8 H -0.000071 -0.000077 -0.000001 0.000002 9 H -0.000648 0.002382 0.000223 -0.000031 10 H 0.000029 -0.000074 -0.001707 0.002177 11 H 0.000000 0.000001 -0.000045 0.000019 12 H 0.000000 -0.000015 -0.000010 0.001349 13 H 0.483197 -0.027042 -0.000069 0.000009 14 H -0.027042 0.466386 0.000026 -0.000099 15 H -0.000069 0.000026 0.465825 -0.027878 16 H 0.000009 -0.000099 -0.027878 0.466512 Mulliken charges: 1 1 C -0.326862 2 C -0.370247 3 C -0.348201 4 C -0.386759 5 C -0.318394 6 C -0.439039 7 H 0.212030 8 H 0.177682 9 H 0.244988 10 H 0.246367 11 H 0.223764 12 H 0.216529 13 H 0.208673 14 H 0.217187 15 H 0.223246 16 H 0.219035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113431 2 C -0.123880 3 C 0.094081 4 C 0.039102 5 C -0.073406 6 C -0.049328 Electronic spatial extent (au): = 599.4997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3777 Y= -0.3270 Z= 0.8452 Tot= 0.9818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8837 YY= -36.3309 ZZ= -38.3073 XY= -0.9400 XZ= 1.1224 YZ= 0.7307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3764 YY= 2.1764 ZZ= 0.2000 XY= -0.9400 XZ= 1.1224 YZ= 0.7307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2694 YYY= 2.7937 ZZZ= 2.0152 XYY= 0.2195 XXY= 1.5674 XXZ= -4.6925 XZZ= -1.8432 YZZ= -3.1148 YYZ= 1.9865 XYZ= -1.4171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.2087 YYYY= -320.5843 ZZZZ= -89.3826 XXXY= -18.5380 XXXZ= 3.9426 YYYX= 14.6653 YYYZ= -2.0036 ZZZX= 3.6272 ZZZY= 3.9733 XXYY= -107.5673 XXZZ= -76.6512 YYZZ= -76.6876 XXYZ= 0.5559 YYXZ= -0.2799 ZZXY= -3.1249 N-N= 2.279354137022D+02 E-N=-9.936588923448D+02 KE= 2.310972747367D+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 0.025778749 -0.058444888 0.001382772 2 6 0.095971112 0.061023643 0.119589593 3 6 0.008002142 0.043817586 -0.009931832 4 6 -0.008399257 0.023170292 -0.023289054 5 6 -0.123216683 -0.028610802 -0.078903973 6 6 -0.007080908 0.001794970 -0.065491364 7 1 -0.053817057 -0.045173378 0.058300314 8 1 0.077365070 0.008012874 0.000224940 9 1 -0.039420669 -0.013602172 -0.019717300 10 1 0.034267876 0.015063641 0.040670997 11 1 -0.010088903 -0.007361237 -0.007188321 12 1 -0.002789333 -0.005768921 -0.005892227 13 1 0.017529468 0.002726719 0.009674637 14 1 0.005797193 0.007137583 0.003858551 15 1 -0.011607090 -0.004670054 -0.016335475 16 1 -0.008291710 0.000884145 -0.006952257 ------------------------------------------------------------------- Cartesian Forces: Max 0.123216683 RMS 0.041337269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092245937 RMS 0.031189473 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 --- 0.00779 0.01676 0.01789 0.02062 0.02860 Eigenvalues --- 0.03208 0.03873 0.03940 0.04294 0.04649 Eigenvalues --- 0.04964 0.05086 0.05344 0.06442 0.06761 Eigenvalues --- 0.07508 0.07807 0.08081 0.08389 0.08795 Eigenvalues --- 0.09366 0.10253 0.12200 0.15286 0.15972 Eigenvalues --- 0.15997 0.17202 0.21954 0.35961 0.36026 Eigenvalues --- 0.36027 0.36027 0.36041 0.36042 0.36042 Eigenvalues --- 0.36107 0.36365 0.36365 0.38205 0.40442 Eigenvalues --- 0.43756 0.442801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D30 D27 D29 D26 D15 1 0.24237 0.23658 0.23606 0.23027 0.22552 D12 D24 D28 D23 D25 1 0.22358 0.21362 0.21178 0.20731 0.20599 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05474 0.05474 -0.05046 0.04649 2 R2 -0.41781 -0.41781 -0.00504 0.01676 3 R3 0.00311 0.00311 0.01810 0.01789 4 R4 0.00251 0.00251 -0.01567 0.02062 5 R5 -0.05541 -0.05541 0.01473 0.02860 6 R6 0.00000 0.00000 0.04214 0.03208 7 R7 0.41781 0.41781 0.04290 0.03873 8 R8 -0.00311 -0.00311 0.02726 0.03940 9 R9 -0.00251 -0.00251 0.06290 0.04294 10 R10 -0.04076 -0.04076 -0.00009 0.00779 11 R11 -0.00311 -0.00311 -0.00905 0.04964 12 R12 -0.00251 -0.00251 -0.00641 0.05086 13 R13 0.04142 0.04142 0.00733 0.05344 14 R14 0.00000 0.00000 0.00533 0.06442 15 R15 0.00278 0.00278 -0.01515 0.06761 16 R16 0.00284 0.00284 0.01030 0.07508 17 A1 0.07801 0.07801 0.00666 0.07807 18 A2 -0.02392 -0.02392 0.00884 0.08081 19 A3 -0.00397 -0.00397 0.01183 0.08389 20 A4 0.02556 0.02556 0.02052 0.08795 21 A5 0.00052 0.00052 -0.02097 0.09366 22 A6 -0.01318 -0.01318 -0.05612 0.10253 23 A7 0.02130 0.02130 0.00232 0.12200 24 A8 -0.02000 -0.02000 -0.00531 0.15286 25 A9 -0.00130 -0.00130 0.00460 0.15972 26 A10 -0.09013 -0.09013 0.00353 0.15997 27 A11 0.03097 0.03097 -0.01287 0.17202 28 A12 0.02227 0.02227 0.04566 0.21954 29 A13 -0.02247 -0.02247 0.00741 0.35961 30 A14 0.00044 0.00044 -0.00046 0.36026 31 A15 0.01662 0.01662 -0.00148 0.36027 32 A16 -0.06827 -0.06827 -0.00325 0.36027 33 A17 -0.01864 -0.01864 -0.00033 0.36041 34 A18 -0.01795 -0.01795 -0.00337 0.36042 35 A19 0.02171 0.02171 -0.00222 0.36042 36 A20 0.01888 0.01888 0.00932 0.36107 37 A21 0.02004 0.02004 -0.01242 0.36365 38 A22 -0.01524 -0.01524 -0.01234 0.36365 39 A23 0.01686 0.01686 -0.02345 0.38205 40 A24 -0.00192 -0.00192 0.01352 0.40442 41 A25 0.08911 0.08911 -0.04265 0.43756 42 A26 0.06757 0.06757 -0.03838 0.44280 43 A27 0.07498 0.07498 0.000001000.00000 44 A28 -0.11233 -0.11233 0.000001000.00000 45 A29 0.05634 0.05634 0.000001000.00000 46 A30 -0.24867 -0.24867 0.000001000.00000 47 D1 -0.03173 -0.03173 0.000001000.00000 48 D2 -0.03141 -0.03141 0.000001000.00000 49 D3 -0.10963 -0.10963 0.000001000.00000 50 D4 -0.10931 -0.10931 0.000001000.00000 51 D5 0.01296 0.01296 0.000001000.00000 52 D6 0.01328 0.01328 0.000001000.00000 53 D7 -0.03971 -0.03971 0.000001000.00000 54 D8 0.29221 0.29221 0.000001000.00000 55 D9 -0.09824 -0.09824 0.000001000.00000 56 D10 -0.05944 -0.05944 0.000001000.00000 57 D11 0.27249 0.27249 0.000001000.00000 58 D12 -0.11797 -0.11797 0.000001000.00000 59 D13 -0.06052 -0.06052 0.000001000.00000 60 D14 0.27140 0.27140 0.000001000.00000 61 D15 -0.11905 -0.11905 0.000001000.00000 62 D16 -0.03259 -0.03259 0.000001000.00000 63 D17 -0.10773 -0.10773 0.000001000.00000 64 D18 0.01335 0.01335 0.000001000.00000 65 D19 -0.03278 -0.03278 0.000001000.00000 66 D20 -0.10792 -0.10792 0.000001000.00000 67 D21 0.01316 0.01316 0.000001000.00000 68 D22 0.00303 0.00303 0.000001000.00000 69 D23 0.00454 0.00454 0.000001000.00000 70 D24 0.00550 0.00550 0.000001000.00000 71 D25 0.00119 0.00119 0.000001000.00000 72 D26 0.00269 0.00269 0.000001000.00000 73 D27 0.00366 0.00366 0.000001000.00000 74 D28 -0.00520 -0.00520 0.000001000.00000 75 D29 -0.00369 -0.00369 0.000001000.00000 76 D30 -0.00273 -0.00273 0.000001000.00000 77 D31 0.05607 0.05607 0.000001000.00000 78 D32 0.05003 0.05003 0.000001000.00000 79 D33 0.11548 0.11548 0.000001000.00000 80 D34 0.10944 0.10944 0.000001000.00000 81 D35 -0.00148 -0.00148 0.000001000.00000 82 D36 -0.00752 -0.00752 0.000001000.00000 83 D37 0.04403 0.04403 0.000001000.00000 84 D38 -0.20225 -0.20225 0.000001000.00000 85 D39 0.18801 0.18801 0.000001000.00000 86 D40 0.04952 0.04952 0.000001000.00000 87 D41 -0.19676 -0.19676 0.000001000.00000 88 D42 0.19350 0.19350 0.000001000.00000 RFO step: Lambda0=7.879834036D-02 Lambda=-1.04460704D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03852235 RMS(Int)= 0.00426760 Iteration 2 RMS(Cart)= 0.00586594 RMS(Int)= 0.00063827 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00063825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69064 -0.08731 0.00000 0.00059 0.00030 2.69094 R2 4.52049 0.09225 0.00000 -0.09556 -0.09526 4.42523 R3 2.04017 -0.00630 0.00000 -0.00041 -0.00041 2.03975 R4 2.04040 -0.00541 0.00000 -0.00042 -0.00042 2.03998 R5 2.68615 -0.05035 0.00000 -0.03246 -0.03289 2.65326 R6 2.03514 -0.02468 0.00000 -0.00625 -0.00625 2.02890 R7 4.51109 0.08795 0.00000 0.24038 0.24009 4.75118 R8 2.04017 -0.00408 0.00000 -0.00223 -0.00223 2.03793 R9 2.04040 -0.00318 0.00000 -0.00177 -0.00177 2.03862 R10 2.65389 -0.05995 0.00000 -0.02823 -0.02772 2.62617 R11 2.04017 -0.00301 0.00000 -0.00196 -0.00196 2.03821 R12 2.04040 -0.00348 0.00000 -0.00185 -0.00185 2.03855 R13 2.64636 -0.04947 0.00000 0.00567 0.00591 2.65228 R14 2.03514 -0.02484 0.00000 -0.00629 -0.00629 2.02886 R15 2.04142 0.01466 0.00000 0.00481 0.00481 2.04623 R16 2.03914 0.01858 0.00000 0.00582 0.00582 2.04495 A1 1.38730 0.03260 0.00000 0.05366 0.05391 1.44120 A2 2.10456 -0.00009 0.00000 -0.00936 -0.01075 2.09381 A3 2.10706 -0.00878 0.00000 -0.00698 -0.00681 2.10024 A4 1.74536 0.01620 0.00000 0.01771 0.01796 1.76331 A5 1.92580 -0.04805 0.00000 -0.02484 -0.02485 1.90095 A6 2.00567 0.00814 0.00000 -0.00212 -0.00230 2.00337 A7 2.19321 0.03904 0.00000 0.01848 0.01825 2.21146 A8 2.04601 -0.02361 0.00000 -0.01480 -0.01476 2.03125 A9 2.04389 -0.01571 0.00000 -0.00388 -0.00384 2.04005 A10 1.46709 0.04921 0.00000 -0.00814 -0.00877 1.45832 A11 2.09346 -0.00945 0.00000 0.00851 0.00853 2.10199 A12 2.06528 -0.00971 0.00000 0.00465 0.00433 2.06961 A13 1.89321 0.00280 0.00000 -0.00742 -0.00707 1.88614 A14 1.91849 -0.04897 0.00000 -0.02661 -0.02652 1.89196 A15 1.94894 0.01553 0.00000 0.01256 0.01209 1.96103 A16 1.41100 0.02289 0.00000 -0.00975 -0.00892 1.40208 A17 1.90876 0.01024 0.00000 -0.00496 -0.00510 1.90366 A18 1.92029 -0.03813 0.00000 -0.02848 -0.02886 1.89143 A19 2.09680 -0.00338 0.00000 0.00734 0.00693 2.10372 A20 2.08711 -0.00632 0.00000 0.00368 0.00316 2.09027 A21 1.94753 0.01140 0.00000 0.01351 0.01331 1.96084 A22 2.18655 0.04278 0.00000 0.00726 0.00731 2.19386 A23 2.04275 -0.02815 0.00000 -0.00321 -0.00329 2.03945 A24 2.05242 -0.01595 0.00000 -0.00514 -0.00527 2.04715 A25 1.48817 0.03634 0.00000 0.05878 0.05815 1.54632 A26 2.56975 -0.02584 0.00000 0.01052 0.00894 2.57870 A27 1.66163 -0.01656 0.00000 0.02221 0.02252 1.68415 A28 2.21334 -0.01555 0.00000 -0.05519 -0.05726 2.15608 A29 2.14473 -0.01667 0.00000 0.01101 0.00888 2.15361 A30 1.28999 0.03350 0.00000 -0.07824 -0.07814 1.21185 D1 -1.81730 0.06713 0.00000 0.03297 0.03275 -1.78455 D2 1.31059 0.04173 0.00000 0.01428 0.01406 1.32465 D3 2.79944 0.02941 0.00000 -0.01985 -0.01973 2.77971 D4 -0.35586 0.00402 0.00000 -0.03853 -0.03841 -0.39428 D5 0.05918 0.02971 0.00000 0.03442 0.03441 0.09359 D6 -3.09611 0.00431 0.00000 0.01574 0.01572 -3.08040 D7 -0.00030 0.00618 0.00000 -0.01167 -0.01207 -0.01237 D8 2.95333 -0.03055 0.00000 0.09439 0.09504 3.04837 D9 -2.14095 0.02027 0.00000 -0.02508 -0.02615 -2.16710 D10 2.08572 0.00744 0.00000 -0.01800 -0.01773 2.06799 D11 -1.24384 -0.02930 0.00000 0.08806 0.08938 -1.15446 D12 -0.05493 0.02153 0.00000 -0.03141 -0.03181 -0.08674 D13 -2.07793 0.00478 0.00000 -0.02161 -0.02163 -2.09956 D14 0.87570 -0.03196 0.00000 0.08445 0.08548 0.96118 D15 2.06461 0.01886 0.00000 -0.03502 -0.03571 2.02890 D16 1.85676 -0.05886 0.00000 -0.05767 -0.05791 1.79884 D17 -2.54287 -0.02821 0.00000 -0.07026 -0.07056 -2.61343 D18 -0.05360 -0.02864 0.00000 -0.02338 -0.02329 -0.07689 D19 -1.27115 -0.03343 0.00000 -0.03893 -0.03907 -1.31021 D20 0.61241 -0.00278 0.00000 -0.05152 -0.05171 0.56070 D21 3.10168 -0.00321 0.00000 -0.00464 -0.00444 3.09724 D22 0.00858 -0.00028 0.00000 0.00056 0.00074 0.00932 D23 2.08278 0.00339 0.00000 0.00524 0.00532 2.08810 D24 -2.05545 -0.00054 0.00000 0.00021 0.00009 -2.05536 D25 -2.07934 -0.00648 0.00000 -0.00527 -0.00501 -2.08435 D26 -0.00514 -0.00282 0.00000 -0.00058 -0.00043 -0.00557 D27 2.13981 -0.00675 0.00000 -0.00562 -0.00566 2.13416 D28 2.06843 0.00317 0.00000 0.00063 0.00074 2.06917 D29 -2.14056 0.00684 0.00000 0.00531 0.00532 -2.13524 D30 0.00440 0.00291 0.00000 0.00027 0.00009 0.00449 D31 -1.80811 0.05767 0.00000 0.06321 0.06330 -1.74481 D32 1.27377 0.03005 0.00000 0.04102 0.04131 1.31508 D33 2.60506 0.03310 0.00000 0.07431 0.07419 2.67925 D34 -0.59624 0.00548 0.00000 0.05212 0.05220 -0.54404 D35 0.07508 0.02619 0.00000 0.02520 0.02522 0.10030 D36 -3.12622 -0.00143 0.00000 0.00301 0.00323 -3.12299 D37 1.84661 -0.05116 0.00000 -0.02230 -0.02336 1.82324 D38 -1.16833 -0.02294 0.00000 -0.10064 -0.09829 -1.26662 D39 -2.81091 -0.04674 0.00000 0.04144 0.04142 -2.76948 D40 -1.23498 -0.02304 0.00000 -0.00006 -0.00135 -1.23633 D41 2.03327 0.00519 0.00000 -0.07840 -0.07627 1.95700 D42 0.39069 -0.01861 0.00000 0.06369 0.06344 0.45413 Item Value Threshold Converged? Maximum Force 0.092246 0.000450 NO RMS Force 0.031189 0.000300 NO Maximum Displacement 0.128428 0.001800 NO RMS Displacement 0.043057 0.001200 NO Predicted change in Energy=-2.647378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553737 2.886010 0.347815 2 6 0 1.003792 1.568048 0.050908 3 6 0 0.865017 0.431007 0.862830 4 6 0 -0.980095 -0.143732 -0.745434 5 6 0 -0.550659 1.055180 -1.301750 6 6 0 -1.166724 2.304599 -1.130590 7 1 0 -2.106871 2.576477 -1.593952 8 1 0 -1.029129 3.134707 -1.811047 9 1 0 0.371600 1.032135 -1.850910 10 1 0 1.472262 1.427888 -0.904919 11 1 0 0.987971 3.731902 -0.163057 12 1 0 0.124934 3.111324 1.312545 13 1 0 -0.750910 -1.082919 -1.223682 14 1 0 -1.909362 -0.177893 -0.198620 15 1 0 1.598340 -0.358890 0.826663 16 1 0 0.435941 0.547938 1.845692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423983 0.000000 3 C 2.527682 1.404044 0.000000 4 C 3.567517 2.738642 2.514215 0.000000 5 C 2.700499 2.123448 2.660664 1.389710 0.000000 6 C 2.341731 2.578678 3.407645 2.485458 1.403524 7 H 3.308338 3.660425 4.412588 3.064171 2.195797 8 H 2.688494 3.170814 4.248224 3.447623 2.193799 9 H 2.881739 2.074556 2.822978 2.105190 1.073624 10 H 2.130528 1.073645 2.118361 2.917102 2.094898 11 H 1.079390 2.174464 3.458826 4.385543 3.290721 12 H 1.079510 2.178490 2.816748 4.006464 3.393920 13 H 4.463643 3.425082 3.042486 1.078573 2.148874 14 H 3.968999 3.405443 3.032262 1.078753 2.140897 15 H 3.442364 2.160642 1.078428 3.027558 3.338851 16 H 2.779225 2.141104 1.078794 3.032737 3.337223 6 7 8 9 10 6 C 0.000000 7 H 1.082820 0.000000 8 H 1.082143 1.232996 0.000000 9 H 2.122372 2.931524 2.526745 0.000000 10 H 2.789946 3.821546 3.160895 1.504320 0.000000 11 H 2.759714 3.600071 2.672303 3.243070 2.468477 12 H 2.878905 3.703341 3.330050 3.793589 3.092959 13 H 3.414212 3.920065 4.267408 2.475257 3.368718 14 H 2.753697 3.093948 3.787882 3.065456 3.809563 15 H 4.309361 5.310776 5.105520 3.257183 2.491354 16 H 3.809546 4.734132 4.712700 3.728733 3.068246 11 12 13 14 15 11 H 0.000000 12 H 1.818613 0.000000 13 H 5.227919 4.979079 0.000000 14 H 4.866447 4.152220 1.792159 0.000000 15 H 4.252844 3.801236 3.201111 3.658953 0.000000 16 H 3.804923 2.636649 3.672787 3.194759 1.792186 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 -1.416041 1.054941 -0.204131 2 6 0 -1.050080 -0.172412 0.418286 3 6 0 -1.012379 -1.440219 -0.183864 4 6 0 1.470005 -1.042175 -0.208486 5 6 0 1.050784 0.135801 0.398077 6 6 0 0.903094 1.377572 -0.239162 7 1 0 1.737726 1.990454 -0.555807 8 1 0 0.903294 2.321929 0.289253 9 1 0 0.747049 0.070632 1.425777 10 1 0 -0.745771 -0.113893 1.446238 11 1 0 -1.731948 1.892289 0.399305 12 1 0 -1.785846 1.062934 -1.218291 13 1 0 1.956235 -1.812776 0.368639 14 1 0 1.801805 -1.027381 -1.234838 15 1 0 -1.203073 -2.327542 0.398632 16 1 0 -1.351775 -1.537695 -1.203229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3323713 3.7207226 2.2841420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3107952098 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998210 -0.003176 0.000212 0.059719 Ang= -6.86 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=4724089. 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) = -231.390196986 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010815455 -0.039167575 -0.005118304 2 6 0.073292173 0.014781114 0.095752528 3 6 0.024514282 0.062047540 -0.003124547 4 6 -0.019041081 0.034370143 -0.041403267 5 6 -0.086591362 -0.051744735 -0.052861863 6 6 0.000870663 0.030153937 -0.042302529 7 1 -0.062032257 -0.044106662 0.062256264 8 1 0.084750332 0.006364671 -0.006425016 9 1 -0.021190824 -0.009483993 -0.013173103 10 1 0.022367437 0.009230095 0.023968828 11 1 -0.008001578 -0.007310906 -0.005670468 12 1 -0.000308880 -0.005062891 -0.004838099 13 1 0.018729164 0.001605979 0.011499351 14 1 0.005280523 0.005691723 0.004539468 15 1 -0.013500811 -0.006835148 -0.017248385 16 1 -0.008322326 -0.000533292 -0.005850856 ------------------------------------------------------------------- Cartesian Forces: Max 0.095752528 RMS 0.035362979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073454019 RMS 0.023073892 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 --- -0.10152 0.00707 0.01414 0.01851 0.02020 Eigenvalues --- 0.02190 0.03346 0.03859 0.04110 0.05048 Eigenvalues --- 0.05240 0.05279 0.06231 0.06817 0.07081 Eigenvalues --- 0.07649 0.07763 0.08084 0.08224 0.08488 Eigenvalues --- 0.09601 0.12044 0.14921 0.15935 0.15957 Eigenvalues --- 0.16314 0.17326 0.25242 0.35945 0.36026 Eigenvalues --- 0.36027 0.36027 0.36040 0.36041 0.36042 Eigenvalues --- 0.36091 0.36365 0.36581 0.38458 0.40984 Eigenvalues --- 0.43362 0.460841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D8 D11 D14 1 0.41574 -0.40467 0.28781 0.26967 0.26814 A30 D42 D39 D38 D41 1 -0.26032 0.20879 0.20256 -0.17940 -0.17318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.05313 -0.02999 -0.10152 2 R2 -0.40467 -0.40467 0.00497 0.00707 3 R3 0.00291 0.00291 -0.02601 0.01414 4 R4 0.00234 0.00234 -0.00137 0.01851 5 R5 -0.05546 -0.05546 0.01975 0.02020 6 R6 -0.00047 -0.00047 0.01785 0.02190 7 R7 0.41574 0.41574 -0.00213 0.03346 8 R8 -0.00311 -0.00311 0.01025 0.03859 9 R9 -0.00251 -0.00251 0.00552 0.04110 10 R10 -0.04074 -0.04074 -0.00508 0.05048 11 R11 -0.00309 -0.00309 0.00436 0.05240 12 R12 -0.00252 -0.00252 0.00667 0.05279 13 R13 0.03829 0.03829 0.02197 0.06231 14 R14 -0.00048 -0.00048 0.00111 0.06817 15 R15 0.00300 0.00300 0.01590 0.07081 16 R16 0.00313 0.00313 0.00977 0.07649 17 A1 0.07693 0.07693 0.00163 0.07763 18 A2 -0.02793 -0.02793 0.00574 0.08084 19 A3 -0.00461 -0.00461 -0.00075 0.08224 20 A4 0.03071 0.03071 -0.00799 0.08488 21 A5 -0.00150 -0.00150 -0.00171 0.09601 22 A6 -0.01471 -0.01471 -0.00578 0.12044 23 A7 0.02185 0.02185 0.03763 0.14921 24 A8 -0.02010 -0.02010 -0.00140 0.15935 25 A9 -0.00179 -0.00179 0.00565 0.15957 26 A10 -0.08688 -0.08688 0.02360 0.16314 27 A11 0.02949 0.02949 0.02010 0.17326 28 A12 0.01895 0.01895 0.05096 0.25242 29 A13 -0.02438 -0.02438 0.00901 0.35945 30 A14 -0.00061 -0.00061 -0.00188 0.36026 31 A15 0.01642 0.01642 -0.00101 0.36027 32 A16 -0.06365 -0.06365 -0.00224 0.36027 33 A17 -0.01916 -0.01916 -0.00338 0.36040 34 A18 -0.02110 -0.02110 -0.00142 0.36041 35 A19 0.01921 0.01921 -0.00008 0.36042 36 A20 0.01639 0.01639 0.00783 0.36091 37 A21 0.01985 0.01985 -0.00085 0.36365 38 A22 -0.01357 -0.01357 -0.01231 0.36581 39 A23 0.01594 0.01594 -0.02200 0.38458 40 A24 -0.00284 -0.00284 0.00671 0.40984 41 A25 0.09092 0.09092 -0.03918 0.43362 42 A26 0.04327 0.04327 -0.03859 0.46084 43 A27 0.08426 0.08426 0.000001000.00000 44 A28 -0.11690 -0.11690 0.000001000.00000 45 A29 0.06623 0.06623 0.000001000.00000 46 A30 -0.26032 -0.26032 0.000001000.00000 47 D1 -0.02704 -0.02704 0.000001000.00000 48 D2 -0.02854 -0.02854 0.000001000.00000 49 D3 -0.10714 -0.10714 0.000001000.00000 50 D4 -0.10864 -0.10864 0.000001000.00000 51 D5 0.01504 0.01504 0.000001000.00000 52 D6 0.01354 0.01354 0.000001000.00000 53 D7 -0.04032 -0.04032 0.000001000.00000 54 D8 0.28781 0.28781 0.000001000.00000 55 D9 -0.12185 -0.12185 0.000001000.00000 56 D10 -0.05846 -0.05846 0.000001000.00000 57 D11 0.26967 0.26967 0.000001000.00000 58 D12 -0.14000 -0.14000 0.000001000.00000 59 D13 -0.06000 -0.06000 0.000001000.00000 60 D14 0.26814 0.26814 0.000001000.00000 61 D15 -0.14153 -0.14153 0.000001000.00000 62 D16 -0.03510 -0.03510 0.000001000.00000 63 D17 -0.11193 -0.11193 0.000001000.00000 64 D18 0.01112 0.01112 0.000001000.00000 65 D19 -0.03330 -0.03330 0.000001000.00000 66 D20 -0.11013 -0.11013 0.000001000.00000 67 D21 0.01292 0.01292 0.000001000.00000 68 D22 0.00408 0.00408 0.000001000.00000 69 D23 0.00531 0.00531 0.000001000.00000 70 D24 0.00467 0.00467 0.000001000.00000 71 D25 0.00148 0.00148 0.000001000.00000 72 D26 0.00270 0.00270 0.000001000.00000 73 D27 0.00207 0.00207 0.000001000.00000 74 D28 -0.00348 -0.00348 0.000001000.00000 75 D29 -0.00225 -0.00225 0.000001000.00000 76 D30 -0.00288 -0.00288 0.000001000.00000 77 D31 0.06047 0.06047 0.000001000.00000 78 D32 0.05349 0.05349 0.000001000.00000 79 D33 0.11871 0.11871 0.000001000.00000 80 D34 0.11173 0.11173 0.000001000.00000 81 D35 0.00114 0.00114 0.000001000.00000 82 D36 -0.00584 -0.00584 0.000001000.00000 83 D37 0.03783 0.03783 0.000001000.00000 84 D38 -0.17940 -0.17940 0.000001000.00000 85 D39 0.20256 0.20256 0.000001000.00000 86 D40 0.04405 0.04405 0.000001000.00000 87 D41 -0.17318 -0.17318 0.000001000.00000 88 D42 0.20879 0.20879 0.000001000.00000 RFO step: Lambda0=8.196111814D-03 Lambda=-5.67278752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.04315938 RMS(Int)= 0.00314551 Iteration 2 RMS(Cart)= 0.00438994 RMS(Int)= 0.00029400 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00029399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69094 -0.04927 0.00000 0.00143 0.00149 2.69243 R2 4.42523 0.04054 0.00000 -0.10901 -0.10895 4.31628 R3 2.03975 -0.00626 0.00000 -0.00361 -0.00361 2.03614 R4 2.03998 -0.00526 0.00000 -0.00298 -0.00298 2.03700 R5 2.65326 -0.06162 0.00000 -0.05775 -0.05777 2.59549 R6 2.02890 -0.01278 0.00000 -0.00156 -0.00156 2.02733 R7 4.75118 0.07345 0.00000 0.22917 0.22911 4.98028 R8 2.03793 -0.00360 0.00000 -0.00296 -0.00296 2.03498 R9 2.03862 -0.00208 0.00000 -0.00137 -0.00137 2.03725 R10 2.62617 -0.06626 0.00000 -0.04999 -0.04996 2.57621 R11 2.03821 -0.00252 0.00000 -0.00220 -0.00220 2.03601 R12 2.03855 -0.00243 0.00000 -0.00164 -0.00164 2.03690 R13 2.65228 -0.01720 0.00000 0.01764 0.01758 2.66985 R14 2.02886 -0.01126 0.00000 0.00052 0.00052 2.02938 R15 2.04623 0.01614 0.00000 0.01288 0.01288 2.05911 R16 2.04495 0.01970 0.00000 0.01511 0.01511 2.06006 A1 1.44120 0.02545 0.00000 0.06122 0.06157 1.50278 A2 2.09381 -0.00134 0.00000 -0.00514 -0.00591 2.08790 A3 2.10024 -0.00650 0.00000 -0.01434 -0.01419 2.08605 A4 1.76331 0.00841 0.00000 -0.00050 -0.00072 1.76260 A5 1.90095 -0.03228 0.00000 -0.02448 -0.02425 1.87670 A6 2.00337 0.00678 0.00000 0.00315 0.00289 2.00626 A7 2.21146 0.01678 0.00000 -0.00862 -0.00866 2.20280 A8 2.03125 -0.01000 0.00000 0.00302 0.00275 2.03400 A9 2.04005 -0.00730 0.00000 0.00464 0.00439 2.04444 A10 1.45832 0.02782 0.00000 -0.00475 -0.00424 1.45408 A11 2.10199 -0.00438 0.00000 0.00993 0.00951 2.11150 A12 2.06961 -0.00434 0.00000 0.00716 0.00656 2.07617 A13 1.88614 -0.00058 0.00000 -0.01614 -0.01625 1.86988 A14 1.89196 -0.03386 0.00000 -0.03710 -0.03734 1.85463 A15 1.96103 0.01144 0.00000 0.01600 0.01520 1.97623 A16 1.40208 0.00878 0.00000 -0.00714 -0.00660 1.39548 A17 1.90366 0.00598 0.00000 -0.01414 -0.01417 1.88949 A18 1.89143 -0.02621 0.00000 -0.03354 -0.03388 1.85756 A19 2.10372 -0.00046 0.00000 0.00718 0.00677 2.11049 A20 2.09027 -0.00268 0.00000 0.00521 0.00459 2.09486 A21 1.96084 0.00853 0.00000 0.01647 0.01586 1.97670 A22 2.19386 0.01926 0.00000 -0.00659 -0.00694 2.18692 A23 2.03945 -0.01607 0.00000 -0.00264 -0.00271 2.03674 A24 2.04715 -0.00463 0.00000 0.00675 0.00661 2.05376 A25 1.54632 0.02737 0.00000 0.06008 0.06028 1.60660 A26 2.57870 -0.01481 0.00000 -0.01468 -0.01496 2.56374 A27 1.68415 -0.02183 0.00000 -0.01718 -0.01615 1.66800 A28 2.15608 -0.01427 0.00000 -0.04742 -0.04782 2.10826 A29 2.15361 -0.02095 0.00000 -0.03826 -0.03827 2.11534 A30 1.21185 0.03880 0.00000 0.04500 0.04504 1.25689 D1 -1.78455 0.04541 0.00000 0.04043 0.04013 -1.74442 D2 1.32465 0.02555 0.00000 0.00356 0.00337 1.32801 D3 2.77971 0.02129 0.00000 0.00627 0.00619 2.78590 D4 -0.39428 0.00143 0.00000 -0.03060 -0.03058 -0.42485 D5 0.09359 0.02223 0.00000 0.04639 0.04621 0.13979 D6 -3.08040 0.00237 0.00000 0.00952 0.00944 -3.07096 D7 -0.01237 0.00294 0.00000 0.00202 0.00187 -0.01050 D8 3.04837 -0.02933 0.00000 -0.03747 -0.03746 3.01090 D9 -2.16710 0.02176 0.00000 0.03413 0.03390 -2.13320 D10 2.06799 0.00507 0.00000 0.00601 0.00616 2.07415 D11 -1.15446 -0.02720 0.00000 -0.03347 -0.03317 -1.18763 D12 -0.08674 0.02388 0.00000 0.03812 0.03819 -0.04855 D13 -2.09956 0.00312 0.00000 -0.00131 -0.00122 -2.10078 D14 0.96118 -0.02915 0.00000 -0.04079 -0.04055 0.92062 D15 2.02890 0.02193 0.00000 0.03080 0.03081 2.05971 D16 1.79884 -0.04238 0.00000 -0.07650 -0.07658 1.72226 D17 -2.61343 -0.02720 0.00000 -0.09737 -0.09745 -2.71088 D18 -0.07689 -0.01845 0.00000 -0.03204 -0.03194 -0.10882 D19 -1.31021 -0.02240 0.00000 -0.03944 -0.03959 -1.34981 D20 0.56070 -0.00722 0.00000 -0.06031 -0.06046 0.50024 D21 3.09724 0.00153 0.00000 0.00502 0.00505 3.10229 D22 0.00932 -0.00015 0.00000 0.00259 0.00257 0.01189 D23 2.08810 0.00199 0.00000 0.00806 0.00795 2.09605 D24 -2.05536 -0.00021 0.00000 -0.00136 -0.00145 -2.05681 D25 -2.08435 -0.00416 0.00000 -0.00546 -0.00531 -2.08966 D26 -0.00557 -0.00203 0.00000 0.00002 0.00007 -0.00550 D27 2.13416 -0.00423 0.00000 -0.00940 -0.00934 2.12482 D28 2.06917 0.00242 0.00000 0.00682 0.00685 2.07602 D29 -2.13524 0.00456 0.00000 0.01230 0.01222 -2.12301 D30 0.00449 0.00236 0.00000 0.00287 0.00282 0.00731 D31 -1.74481 0.04282 0.00000 0.07315 0.07334 -1.67147 D32 1.31508 0.02080 0.00000 0.03637 0.03672 1.35180 D33 2.67925 0.03091 0.00000 0.09362 0.09365 2.77291 D34 -0.54404 0.00889 0.00000 0.05684 0.05702 -0.48702 D35 0.10030 0.01747 0.00000 0.03053 0.03049 0.13079 D36 -3.12299 -0.00455 0.00000 -0.00625 -0.00614 -3.12914 D37 1.82324 -0.03264 0.00000 -0.04181 -0.04122 1.78203 D38 -1.26662 -0.01129 0.00000 -0.01701 -0.01663 -1.28325 D39 -2.76948 -0.04186 0.00000 -0.02479 -0.02523 -2.79472 D40 -1.23633 -0.01006 0.00000 -0.00449 -0.00387 -1.24019 D41 1.95700 0.01129 0.00000 0.02032 0.02072 1.97772 D42 0.45413 -0.01928 0.00000 0.01253 0.01212 0.46625 Item Value Threshold Converged? Maximum Force 0.073454 0.000450 NO RMS Force 0.023074 0.000300 NO Maximum Displacement 0.150433 0.001800 NO RMS Displacement 0.046091 0.001200 NO Predicted change in Energy=-5.304026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528606 2.870078 0.336545 2 6 0 1.054089 1.570566 0.081374 3 6 0 0.917203 0.467246 0.887838 4 6 0 -1.021746 -0.137635 -0.791509 5 6 0 -0.585922 1.030745 -1.342381 6 6 0 -1.149249 2.304744 -1.106442 7 1 0 -2.108751 2.580024 -1.543337 8 1 0 -0.980452 3.133103 -1.794720 9 1 0 0.319864 0.984689 -1.917441 10 1 0 1.551868 1.430874 -0.858649 11 1 0 0.952344 3.724041 -0.165607 12 1 0 0.077202 3.082263 1.292137 13 1 0 -0.789500 -1.085512 -1.248019 14 1 0 -1.931344 -0.155141 -0.213446 15 1 0 1.631254 -0.338010 0.851392 16 1 0 0.454382 0.581706 1.854755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424773 0.000000 3 C 2.495703 1.373476 0.000000 4 C 3.566852 2.826476 2.635453 0.000000 5 C 2.728390 2.237883 2.747870 1.363273 0.000000 6 C 2.284078 2.608568 3.409366 2.465898 1.412826 7 H 3.251729 3.696248 4.419371 3.022002 2.181664 8 H 2.624639 3.178145 4.231312 3.421383 2.186360 9 H 2.945966 2.208528 2.914472 2.080204 1.073901 10 H 2.132337 1.072819 2.093226 3.014667 2.228059 11 H 1.077480 2.169978 3.423111 4.381931 3.317364 12 H 1.077935 2.169213 2.776215 3.989612 3.404283 13 H 4.460374 3.495833 3.144166 1.077409 2.128119 14 H 3.937740 3.460894 3.116795 1.077883 2.119193 15 H 3.431141 2.137453 1.076864 3.126929 3.406171 16 H 2.747202 2.117162 1.078069 3.114340 3.391982 6 7 8 9 10 6 C 0.000000 7 H 1.089633 0.000000 8 H 1.090136 1.281463 0.000000 9 H 2.135077 2.929713 2.514271 0.000000 10 H 2.849752 3.897368 3.191623 1.684623 0.000000 11 H 2.704861 3.546438 2.595943 3.312552 2.469484 12 H 2.803908 3.615321 3.263419 3.841886 3.086682 13 H 3.412227 3.906890 4.258174 2.442242 3.459163 14 H 2.731327 3.046508 3.770566 3.044790 3.881301 15 H 4.306792 5.313877 5.086407 3.337021 2.461603 16 H 3.782748 4.702123 4.678359 3.796044 3.047642 11 12 13 14 15 11 H 0.000000 12 H 1.817352 0.000000 13 H 5.228521 4.957207 0.000000 14 H 4.833838 4.096561 1.799928 0.000000 15 H 4.242105 3.782539 3.290340 3.722825 0.000000 16 H 3.768832 2.590674 3.735513 3.242234 1.799345 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 -1.321312 1.130174 -0.204987 2 6 0 -1.114361 -0.131507 0.423751 3 6 0 -1.158577 -1.360163 -0.188527 4 6 0 1.463700 -1.098289 -0.214917 5 6 0 1.114868 0.064286 0.405769 6 6 0 0.955147 1.314535 -0.232544 7 1 0 1.820910 1.880896 -0.574583 8 1 0 0.992708 2.246003 0.332569 9 1 0 0.841386 -0.005212 1.441935 10 1 0 -0.839804 -0.111074 1.460641 11 1 0 -1.589440 1.985601 0.392770 12 1 0 -1.662198 1.164767 -1.227017 13 1 0 1.890285 -1.916488 0.341308 14 1 0 1.758725 -1.088784 -1.251595 15 1 0 -1.382813 -2.251422 0.372732 16 1 0 -1.466546 -1.418498 -1.220023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950942 3.5741787 2.2514793 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 225.4555226413 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.004235 0.000494 0.029272 Ang= -3.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724061. 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) = -231.442487751 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 -0.038831183 -0.023791962 -0.014513949 2 6 0.052329317 -0.006987936 0.066160308 3 6 0.030804335 0.054906226 0.007007664 4 6 -0.025694971 0.026061412 -0.042432992 5 6 -0.053530110 -0.050172986 -0.032774693 6 6 0.012882632 0.052816592 -0.033410126 7 1 -0.051366492 -0.037505714 0.063630857 8 1 0.073529644 -0.002696595 -0.006582893 9 1 -0.012282501 -0.004846109 -0.009856813 10 1 0.014964888 0.006883262 0.013735954 11 1 -0.005181462 -0.005863176 -0.003885899 12 1 0.001422728 -0.003434081 -0.003039061 13 1 0.017192071 0.000667054 0.011756424 14 1 0.004829716 0.003698494 0.004882904 15 1 -0.013575133 -0.007778057 -0.015801867 16 1 -0.007493479 -0.001956425 -0.004875819 ------------------------------------------------------------------- Cartesian Forces: Max 0.073529644 RMS 0.029786009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056057629 RMS 0.016726547 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 --- -0.09874 -0.00967 0.00700 0.01754 0.01862 Eigenvalues --- 0.02233 0.03358 0.03768 0.04290 0.05039 Eigenvalues --- 0.05208 0.05582 0.06036 0.07037 0.07528 Eigenvalues --- 0.07672 0.07784 0.07944 0.08154 0.08460 Eigenvalues --- 0.09740 0.12015 0.15671 0.15854 0.16079 Eigenvalues --- 0.16935 0.17847 0.25619 0.35997 0.36026 Eigenvalues --- 0.36027 0.36028 0.36040 0.36041 0.36042 Eigenvalues --- 0.36157 0.36367 0.36577 0.38858 0.41008 Eigenvalues --- 0.43829 0.472821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D8 A30 D11 1 0.42063 -0.40469 0.27665 -0.26908 0.26118 D14 D42 D39 D38 D41 1 0.25893 0.21279 0.20477 -0.17208 -0.16406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05290 0.05290 -0.01398 -0.09874 2 R2 -0.40469 -0.40469 -0.04142 -0.00967 3 R3 0.00266 0.00266 -0.00541 0.00700 4 R4 0.00213 0.00213 -0.00584 0.01754 5 R5 -0.05671 -0.05671 -0.00018 0.01862 6 R6 -0.00047 -0.00047 0.00616 0.02233 7 R7 0.42063 0.42063 -0.00095 0.03358 8 R8 -0.00321 -0.00321 0.00603 0.03768 9 R9 -0.00253 -0.00253 0.00466 0.04290 10 R10 -0.04391 -0.04391 -0.00512 0.05039 11 R11 -0.00315 -0.00315 0.00624 0.05208 12 R12 -0.00255 -0.00255 0.00057 0.05582 13 R13 0.03782 0.03782 0.01259 0.06036 14 R14 -0.00035 -0.00035 -0.00109 0.07037 15 R15 0.00365 0.00365 -0.01278 0.07528 16 R16 0.00390 0.00390 0.00590 0.07672 17 A1 0.07631 0.07631 0.00324 0.07784 18 A2 -0.03002 -0.03002 -0.00001 0.07944 19 A3 -0.00655 -0.00655 -0.00099 0.08154 20 A4 0.03342 0.03342 -0.00427 0.08460 21 A5 -0.00170 -0.00170 -0.00043 0.09740 22 A6 -0.01570 -0.01570 0.00323 0.12015 23 A7 0.02020 0.02020 0.01296 0.15671 24 A8 -0.01886 -0.01886 0.00807 0.15854 25 A9 -0.00153 -0.00153 0.01097 0.16079 26 A10 -0.08539 -0.08539 0.00626 0.16935 27 A11 0.02700 0.02700 -0.02214 0.17847 28 A12 0.01628 0.01628 0.03083 0.25619 29 A13 -0.02583 -0.02583 0.00223 0.35997 30 A14 -0.00186 -0.00186 0.00007 0.36026 31 A15 0.01550 0.01550 -0.00059 0.36027 32 A16 -0.06462 -0.06462 -0.00195 0.36028 33 A17 -0.01966 -0.01966 -0.00157 0.36040 34 A18 -0.02173 -0.02173 -0.00195 0.36041 35 A19 0.01818 0.01818 0.00091 0.36042 36 A20 0.01383 0.01383 0.00725 0.36157 37 A21 0.01852 0.01852 -0.00076 0.36367 38 A22 -0.01370 -0.01370 -0.00707 0.36577 39 A23 0.01568 0.01568 -0.01457 0.38858 40 A24 -0.00287 -0.00287 -0.00063 0.41008 41 A25 0.09439 0.09439 -0.02779 0.43829 42 A26 0.04562 0.04562 -0.02879 0.47282 43 A27 0.08461 0.08461 0.000001000.00000 44 A28 -0.11514 -0.11514 0.000001000.00000 45 A29 0.06749 0.06749 0.000001000.00000 46 A30 -0.26908 -0.26908 0.000001000.00000 47 D1 -0.02417 -0.02417 0.000001000.00000 48 D2 -0.02786 -0.02786 0.000001000.00000 49 D3 -0.10474 -0.10474 0.000001000.00000 50 D4 -0.10843 -0.10843 0.000001000.00000 51 D5 0.01688 0.01688 0.000001000.00000 52 D6 0.01319 0.01319 0.000001000.00000 53 D7 -0.04027 -0.04027 0.000001000.00000 54 D8 0.27665 0.27665 0.000001000.00000 55 D9 -0.12997 -0.12997 0.000001000.00000 56 D10 -0.05574 -0.05574 0.000001000.00000 57 D11 0.26118 0.26118 0.000001000.00000 58 D12 -0.14543 -0.14543 0.000001000.00000 59 D13 -0.05798 -0.05798 0.000001000.00000 60 D14 0.25893 0.25893 0.000001000.00000 61 D15 -0.14768 -0.14768 0.000001000.00000 62 D16 -0.03838 -0.03838 0.000001000.00000 63 D17 -0.11764 -0.11764 0.000001000.00000 64 D18 0.00955 0.00955 0.000001000.00000 65 D19 -0.03407 -0.03407 0.000001000.00000 66 D20 -0.11333 -0.11333 0.000001000.00000 67 D21 0.01386 0.01386 0.000001000.00000 68 D22 0.00340 0.00340 0.000001000.00000 69 D23 0.00487 0.00487 0.000001000.00000 70 D24 0.00354 0.00354 0.000001000.00000 71 D25 0.00094 0.00094 0.000001000.00000 72 D26 0.00241 0.00241 0.000001000.00000 73 D27 0.00108 0.00108 0.000001000.00000 74 D28 -0.00258 -0.00258 0.000001000.00000 75 D29 -0.00111 -0.00111 0.000001000.00000 76 D30 -0.00244 -0.00244 0.000001000.00000 77 D31 0.06360 0.06360 0.000001000.00000 78 D32 0.05454 0.05454 0.000001000.00000 79 D33 0.12388 0.12388 0.000001000.00000 80 D34 0.11481 0.11481 0.000001000.00000 81 D35 0.00218 0.00218 0.000001000.00000 82 D36 -0.00688 -0.00688 0.000001000.00000 83 D37 0.03917 0.03917 0.000001000.00000 84 D38 -0.17208 -0.17208 0.000001000.00000 85 D39 0.20477 0.20477 0.000001000.00000 86 D40 0.04719 0.04719 0.000001000.00000 87 D41 -0.16406 -0.16406 0.000001000.00000 88 D42 0.21279 0.21279 0.000001000.00000 RFO step: Lambda0=1.939994283D-03 Lambda=-5.47890482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.04832901 RMS(Int)= 0.00260914 Iteration 2 RMS(Cart)= 0.00227539 RMS(Int)= 0.00119298 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00119294 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00119294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69243 -0.01885 0.00000 0.02195 0.02201 2.71444 R2 4.31628 0.00044 0.00000 -0.20708 -0.20647 4.10981 R3 2.03614 -0.00487 0.00000 -0.00231 -0.00231 2.03383 R4 2.03700 -0.00397 0.00000 -0.00167 -0.00167 2.03533 R5 2.59549 -0.04791 0.00000 -0.02842 -0.02877 2.56672 R6 2.02733 -0.00599 0.00000 0.00186 0.00186 2.02920 R7 4.98028 0.05606 0.00000 0.14140 0.14078 5.12107 R8 2.03498 -0.00265 0.00000 -0.00167 -0.00167 2.03331 R9 2.03725 -0.00136 0.00000 -0.00081 -0.00081 2.03645 R10 2.57621 -0.04896 0.00000 -0.02138 -0.02084 2.55537 R11 2.03601 -0.00186 0.00000 -0.00133 -0.00133 2.03467 R12 2.03690 -0.00152 0.00000 -0.00065 -0.00065 2.03625 R13 2.66985 0.00202 0.00000 0.02666 0.02666 2.69652 R14 2.02938 -0.00487 0.00000 0.00200 0.00200 2.03138 R15 2.05911 0.01024 0.00000 0.00124 0.00124 2.06035 R16 2.06006 0.01349 0.00000 0.00405 0.00405 2.06410 A1 1.50278 0.01983 0.00000 0.05534 0.05656 1.55933 A2 2.08790 -0.00195 0.00000 -0.00402 -0.00489 2.08301 A3 2.08605 -0.00458 0.00000 -0.01441 -0.01441 2.07164 A4 1.76260 0.00316 0.00000 -0.01179 -0.01268 1.74992 A5 1.87670 -0.02020 0.00000 -0.00809 -0.00782 1.86888 A6 2.00626 0.00489 0.00000 0.00118 0.00107 2.00733 A7 2.20280 0.00481 0.00000 -0.02150 -0.02054 2.18226 A8 2.03400 -0.00420 0.00000 0.00486 0.00418 2.03819 A9 2.04444 -0.00142 0.00000 0.01511 0.01452 2.05896 A10 1.45408 0.01432 0.00000 -0.01222 -0.01191 1.44216 A11 2.11150 -0.00126 0.00000 0.01270 0.01209 2.12358 A12 2.07617 -0.00122 0.00000 0.00904 0.00837 2.08454 A13 1.86988 -0.00190 0.00000 -0.01433 -0.01411 1.85577 A14 1.85463 -0.02366 0.00000 -0.03456 -0.03483 1.81980 A15 1.97623 0.00768 0.00000 0.01001 0.00913 1.98535 A16 1.39548 0.00242 0.00000 -0.00950 -0.00770 1.38778 A17 1.88949 0.00338 0.00000 -0.01333 -0.01331 1.87618 A18 1.85756 -0.01907 0.00000 -0.03086 -0.03203 1.82553 A19 2.11049 0.00053 0.00000 0.00528 0.00475 2.11524 A20 2.09486 -0.00061 0.00000 0.01022 0.00933 2.10419 A21 1.97670 0.00602 0.00000 0.01033 0.00987 1.98657 A22 2.18692 0.00699 0.00000 -0.00844 -0.00924 2.17768 A23 2.03674 -0.00685 0.00000 0.00848 0.00896 2.04570 A24 2.05376 -0.00167 0.00000 -0.00187 -0.00166 2.05209 A25 1.60660 0.02185 0.00000 0.05704 0.05642 1.66301 A26 2.56374 -0.01964 0.00000 -0.07167 -0.07293 2.49080 A27 1.66800 -0.01951 0.00000 -0.01671 -0.01293 1.65508 A28 2.10826 -0.00443 0.00000 0.00575 0.00310 2.11136 A29 2.11534 -0.01934 0.00000 -0.04827 -0.04825 2.06709 A30 1.25689 0.03440 0.00000 0.07093 0.07592 1.33282 D1 -1.74442 0.02860 0.00000 0.01741 0.01654 -1.72788 D2 1.32801 0.01419 0.00000 -0.00925 -0.00983 1.31818 D3 2.78590 0.01382 0.00000 -0.00019 -0.00067 2.78523 D4 -0.42485 -0.00060 0.00000 -0.02685 -0.02704 -0.45189 D5 0.13979 0.01613 0.00000 0.03818 0.03790 0.17769 D6 -3.07096 0.00172 0.00000 0.01152 0.01153 -3.05942 D7 -0.01050 0.00196 0.00000 0.02030 0.02002 0.00953 D8 3.01090 -0.02546 0.00000 -0.08914 -0.08592 2.92498 D9 -2.13320 0.02050 0.00000 0.06297 0.06245 -2.07075 D10 2.07415 0.00373 0.00000 0.02605 0.02519 2.09935 D11 -1.18763 -0.02368 0.00000 -0.08339 -0.08075 -1.26838 D12 -0.04855 0.02227 0.00000 0.06872 0.06762 0.01908 D13 -2.10078 0.00241 0.00000 0.01833 0.01726 -2.08351 D14 0.92062 -0.02501 0.00000 -0.09111 -0.08868 0.83194 D15 2.05971 0.02095 0.00000 0.06100 0.05969 2.11940 D16 1.72226 -0.03044 0.00000 -0.07203 -0.07235 1.64991 D17 -2.71088 -0.02426 0.00000 -0.09534 -0.09552 -2.80641 D18 -0.10882 -0.01111 0.00000 -0.02614 -0.02603 -0.13485 D19 -1.34981 -0.01585 0.00000 -0.04486 -0.04532 -1.39512 D20 0.50024 -0.00967 0.00000 -0.06817 -0.06849 0.43175 D21 3.10229 0.00348 0.00000 0.00103 0.00101 3.10330 D22 0.01189 0.00031 0.00000 0.00881 0.00857 0.02046 D23 2.09605 0.00149 0.00000 0.01195 0.01183 2.10788 D24 -2.05681 -0.00042 0.00000 -0.00086 -0.00120 -2.05801 D25 -2.08966 -0.00242 0.00000 -0.00032 -0.00028 -2.08993 D26 -0.00550 -0.00125 0.00000 0.00282 0.00299 -0.00252 D27 2.12482 -0.00316 0.00000 -0.00999 -0.01004 2.11478 D28 2.07602 0.00232 0.00000 0.01413 0.01409 2.09010 D29 -2.12301 0.00349 0.00000 0.01728 0.01735 -2.10566 D30 0.00731 0.00158 0.00000 0.00447 0.00432 0.01163 D31 -1.67147 0.03158 0.00000 0.05947 0.06042 -1.61105 D32 1.35180 0.01581 0.00000 0.04083 0.04200 1.39380 D33 2.77291 0.02626 0.00000 0.08055 0.08052 2.85343 D34 -0.48702 0.01049 0.00000 0.06191 0.06210 -0.42491 D35 0.13079 0.01090 0.00000 0.01809 0.01841 0.14920 D36 -3.12914 -0.00487 0.00000 -0.00056 -0.00001 -3.12914 D37 1.78203 -0.02112 0.00000 -0.04351 -0.04456 1.73746 D38 -1.28325 -0.00166 0.00000 0.03445 0.03821 -1.24504 D39 -2.79472 -0.03288 0.00000 -0.03373 -0.03346 -2.82818 D40 -1.24019 -0.00489 0.00000 -0.02533 -0.02673 -1.26692 D41 1.97772 0.01456 0.00000 0.05262 0.05604 2.03376 D42 0.46625 -0.01666 0.00000 -0.01556 -0.01563 0.45062 Item Value Threshold Converged? Maximum Force 0.056058 0.000450 NO RMS Force 0.016727 0.000300 NO Maximum Displacement 0.194063 0.001800 NO RMS Displacement 0.048929 0.001200 NO Predicted change in Energy=-4.650912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473314 2.850042 0.309050 2 6 0 1.082792 1.568702 0.085426 3 6 0 0.954173 0.490925 0.901944 4 6 0 -1.047572 -0.132826 -0.814970 5 6 0 -0.594253 1.013228 -1.371411 6 6 0 -1.106306 2.314297 -1.086518 7 1 0 -2.091267 2.619557 -1.440644 8 1 0 -0.888669 3.123735 -1.786885 9 1 0 0.291065 0.948641 -1.977692 10 1 0 1.608632 1.438257 -0.841684 11 1 0 0.876445 3.718806 -0.181936 12 1 0 0.004280 3.040791 1.259662 13 1 0 -0.816700 -1.091774 -1.246718 14 1 0 -1.937043 -0.132151 -0.206754 15 1 0 1.648929 -0.329969 0.867612 16 1 0 0.462026 0.603519 1.854008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436419 0.000000 3 C 2.479552 1.358252 0.000000 4 C 3.531857 2.871299 2.709952 0.000000 5 C 2.708788 2.289848 2.799743 1.352244 0.000000 6 C 2.174818 2.592588 3.394737 2.462845 1.426935 7 H 3.113138 3.675300 4.392436 3.009382 2.196847 8 H 2.514528 3.132145 4.190174 3.402215 2.171069 9 H 2.979551 2.295160 2.990237 2.076883 1.074959 10 H 2.146222 1.073804 2.089496 3.086168 2.305203 11 H 1.076259 2.176466 3.405885 4.351740 3.301205 12 H 1.077052 2.170037 2.744462 3.934760 3.375173 13 H 4.429724 3.529987 3.202760 1.076703 2.120393 14 H 3.869024 3.478171 3.158570 1.077537 2.114569 15 H 3.436063 2.130089 1.075980 3.184504 3.442276 16 H 2.726515 2.108272 1.077641 3.153495 3.418612 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 H 1.092277 1.349193 0.000000 9 H 2.147523 2.959035 2.481777 0.000000 10 H 2.863263 3.929819 3.157650 1.807269 0.000000 11 H 2.592723 3.405878 2.458779 3.352793 2.484405 12 H 2.695507 3.443894 3.175797 3.865203 3.091555 13 H 3.422113 3.928881 4.250586 2.434083 3.528079 14 H 2.729326 3.019630 3.767851 3.044470 3.929520 15 H 4.289766 5.293091 5.041213 3.402115 2.459662 16 H 3.746081 4.630166 4.629467 3.851007 3.046021 11 12 13 14 15 11 H 0.000000 12 H 1.816199 0.000000 13 H 5.209815 4.902453 0.000000 14 H 4.769297 3.998333 1.804875 0.000000 15 H 4.253335 3.771020 3.336175 3.748679 0.000000 16 H 3.744572 2.550112 3.758145 3.247072 1.803640 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 -1.236837 1.155584 -0.216543 2 6 0 -1.140224 -0.120393 0.436028 3 6 0 -1.230088 -1.323787 -0.187363 4 6 0 1.471227 -1.111629 -0.228906 5 6 0 1.144553 0.030694 0.416809 6 6 0 0.933710 1.291812 -0.216649 7 1 0 1.767473 1.855306 -0.636233 8 1 0 0.969211 2.194582 0.397204 9 1 0 0.910867 -0.045802 1.463268 10 1 0 -0.895103 -0.111823 1.481446 11 1 0 -1.483666 2.027597 0.363975 12 1 0 -1.555850 1.187757 -1.244764 13 1 0 1.870658 -1.958249 0.303050 14 1 0 1.726257 -1.095548 -1.275705 15 1 0 -1.454380 -2.225627 0.354956 16 1 0 -1.509514 -1.361875 -1.227450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147456 3.5545040 2.2606238 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 225.5478308082 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= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.002929 -0.000143 0.010702 Ang= -1.27 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=4724047. 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) = -231.488603677 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 -0.057129894 -0.019117363 -0.025927133 2 6 0.043229131 -0.015456108 0.056978330 3 6 0.034454943 0.050301305 0.009484928 4 6 -0.026212698 0.023313101 -0.044083246 5 6 -0.045712385 -0.050639758 -0.021756152 6 6 0.028123905 0.063012632 -0.024762506 7 1 -0.039096074 -0.032170019 0.061508415 8 1 0.058738643 -0.009238742 -0.008136892 9 1 -0.010014448 -0.002991386 -0.007799493 10 1 0.010908113 0.005731437 0.010521161 11 1 -0.001359300 -0.004717912 -0.001307022 12 1 0.003118186 -0.002278478 -0.001371051 13 1 0.015257088 0.000469932 0.010838117 14 1 0.004874284 0.003138185 0.004697837 15 1 -0.012410038 -0.007183128 -0.014304995 16 1 -0.006769458 -0.002173698 -0.004580297 ------------------------------------------------------------------- Cartesian Forces: Max 0.063012632 RMS 0.028302913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049606014 RMS 0.014782465 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 --- -0.16895 -0.01998 0.00707 0.01871 0.01945 Eigenvalues --- 0.02232 0.03384 0.03825 0.04415 0.05099 Eigenvalues --- 0.05284 0.05895 0.06249 0.07356 0.07607 Eigenvalues --- 0.07732 0.07928 0.08105 0.08432 0.08549 Eigenvalues --- 0.09888 0.12068 0.15688 0.15878 0.16461 Eigenvalues --- 0.17107 0.18508 0.27886 0.36006 0.36027 Eigenvalues --- 0.36027 0.36029 0.36040 0.36042 0.36044 Eigenvalues --- 0.36194 0.36367 0.36741 0.38965 0.41325 Eigenvalues --- 0.44028 0.503971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D8 D14 D11 1 0.61518 -0.32797 -0.23894 -0.22108 -0.21982 A30 D39 D42 A10 R1 1 0.16722 -0.14939 -0.14633 0.14426 -0.13167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05441 -0.13167 -0.00086 -0.16895 2 R2 -0.41375 0.61518 -0.08633 -0.01998 3 R3 0.00256 -0.00021 -0.00102 0.00707 4 R4 0.00207 -0.00061 -0.00297 0.01871 5 R5 -0.05469 0.09064 0.01470 0.01945 6 R6 -0.00030 -0.02658 0.00867 0.02232 7 R7 0.42360 -0.32797 0.00007 0.03384 8 R8 -0.00323 0.00225 0.01033 0.03825 9 R9 -0.00252 -0.00003 0.01090 0.04415 10 R10 -0.04713 0.06530 -0.00375 0.05099 11 R11 -0.00316 0.00196 0.01520 0.05284 12 R12 -0.00253 0.00018 0.00673 0.05895 13 R13 0.03744 -0.11030 -0.02278 0.06249 14 R14 -0.00019 -0.03061 -0.00538 0.07356 15 R15 0.00353 -0.00581 0.00721 0.07607 16 R16 0.00389 -0.00877 -0.00935 0.07732 17 A1 0.07210 -0.05441 -0.00772 0.07928 18 A2 -0.03010 0.02870 -0.00799 0.08105 19 A3 -0.00920 0.00944 0.02926 0.08432 20 A4 0.03687 0.00929 0.03329 0.08549 21 A5 -0.00035 -0.05455 0.00509 0.09888 22 A6 -0.01734 0.01406 0.00875 0.12068 23 A7 0.01788 0.05650 -0.00013 0.15688 24 A8 -0.01756 -0.02974 0.00424 0.15878 25 A9 -0.00069 -0.02746 -0.00720 0.16461 26 A10 -0.08260 0.14426 0.00893 0.17107 27 A11 0.02378 -0.03137 -0.03660 0.18508 28 A12 0.01346 -0.02802 0.04069 0.27886 29 A13 -0.02786 0.03027 0.00113 0.36006 30 A14 -0.00245 -0.03556 -0.00147 0.36027 31 A15 0.01412 -0.00515 -0.00121 0.36027 32 A16 -0.07035 0.10594 -0.00199 0.36029 33 A17 -0.01972 0.02667 -0.00143 0.36040 34 A18 -0.01873 -0.00941 -0.00025 0.36042 35 A19 0.01794 -0.02185 -0.00384 0.36044 36 A20 0.01177 -0.01997 0.01322 0.36194 37 A21 0.01600 -0.01064 -0.00189 0.36367 38 A22 -0.01496 0.08699 -0.01040 0.36741 39 A23 0.01617 -0.05235 -0.02384 0.38965 40 A24 -0.00243 -0.03445 -0.00261 0.41325 41 A25 0.09972 -0.06594 -0.05504 0.44028 42 A26 0.05133 -0.04868 -0.03193 0.50397 43 A27 0.08026 -0.00532 0.000001000.00000 44 A28 -0.10117 0.06781 0.000001000.00000 45 A29 0.06339 0.00381 0.000001000.00000 46 A30 -0.28696 0.16722 0.000001000.00000 47 D1 -0.02198 0.10607 0.000001000.00000 48 D2 -0.02680 0.09536 0.000001000.00000 49 D3 -0.10257 0.12354 0.000001000.00000 50 D4 -0.10739 0.11283 0.000001000.00000 51 D5 0.01747 0.01349 0.000001000.00000 52 D6 0.01265 0.00278 0.000001000.00000 53 D7 -0.03837 0.04189 0.000001000.00000 54 D8 0.25863 -0.23894 0.000001000.00000 55 D9 -0.12982 0.04863 0.000001000.00000 56 D10 -0.05119 0.06102 0.000001000.00000 57 D11 0.24581 -0.21982 0.000001000.00000 58 D12 -0.14264 0.06775 0.000001000.00000 59 D13 -0.05365 0.05975 0.000001000.00000 60 D14 0.24335 -0.22108 0.000001000.00000 61 D15 -0.14510 0.06649 0.000001000.00000 62 D16 -0.03954 -0.01755 0.000001000.00000 63 D17 -0.12150 0.10427 0.000001000.00000 64 D18 0.00878 -0.05624 0.000001000.00000 65 D19 -0.03384 -0.00668 0.000001000.00000 66 D20 -0.11581 0.11514 0.000001000.00000 67 D21 0.01447 -0.04537 0.000001000.00000 68 D22 0.00254 0.00104 0.000001000.00000 69 D23 0.00392 0.00450 0.000001000.00000 70 D24 0.00281 0.00043 0.000001000.00000 71 D25 0.00025 -0.00509 0.000001000.00000 72 D26 0.00163 -0.00164 0.000001000.00000 73 D27 0.00052 -0.00571 0.000001000.00000 74 D28 -0.00165 0.00404 0.000001000.00000 75 D29 -0.00027 0.00750 0.000001000.00000 76 D30 -0.00138 0.00343 0.000001000.00000 77 D31 0.06372 -0.01734 0.000001000.00000 78 D32 0.05293 -0.01916 0.000001000.00000 79 D33 0.12811 -0.11056 0.000001000.00000 80 D34 0.11732 -0.11239 0.000001000.00000 81 D35 0.00123 0.03315 0.000001000.00000 82 D36 -0.00956 0.03132 0.000001000.00000 83 D37 0.04675 -0.10693 0.000001000.00000 84 D38 -0.18093 0.10570 0.000001000.00000 85 D39 0.20602 -0.14939 0.000001000.00000 86 D40 0.05625 -0.10387 0.000001000.00000 87 D41 -0.17143 0.10876 0.000001000.00000 88 D42 0.21552 -0.14633 0.000001000.00000 RFO step: Lambda0=4.355364619D-06 Lambda=-1.15827148D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05812337 RMS(Int)= 0.00512996 Iteration 2 RMS(Cart)= 0.00418099 RMS(Int)= 0.00274481 Iteration 3 RMS(Cart)= 0.00004604 RMS(Int)= 0.00274453 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00274453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71444 -0.00544 0.00000 0.02256 0.02259 2.73703 R2 4.10981 -0.01926 0.00000 -0.16934 -0.16824 3.94157 R3 2.03383 -0.00372 0.00000 -0.00280 -0.00280 2.03104 R4 2.03533 -0.00297 0.00000 -0.00198 -0.00198 2.03336 R5 2.56672 -0.04357 0.00000 -0.03914 -0.04025 2.52648 R6 2.02920 -0.00444 0.00000 -0.00317 -0.00317 2.02602 R7 5.12107 0.04961 0.00000 0.10688 0.10573 5.22680 R8 2.03331 -0.00208 0.00000 -0.00174 -0.00174 2.03157 R9 2.03645 -0.00118 0.00000 -0.00143 -0.00143 2.03502 R10 2.55537 -0.04388 0.00000 -0.03493 -0.03348 2.52189 R11 2.03467 -0.00149 0.00000 -0.00143 -0.00143 2.03325 R12 2.03625 -0.00137 0.00000 -0.00153 -0.00153 2.03472 R13 2.69652 0.00776 0.00000 0.02542 0.02567 2.72218 R14 2.03138 -0.00367 0.00000 -0.00376 -0.00376 2.02762 R15 2.06035 0.00633 0.00000 -0.00301 -0.00301 2.05734 R16 2.06410 0.01007 0.00000 0.00369 0.00369 2.06779 A1 1.55933 0.01860 0.00000 0.05627 0.05875 1.61808 A2 2.08301 -0.00288 0.00000 -0.00645 -0.00845 2.07456 A3 2.07164 -0.00426 0.00000 -0.01913 -0.01857 2.05306 A4 1.74992 0.00199 0.00000 -0.00492 -0.00600 1.74392 A5 1.86888 -0.01446 0.00000 -0.01275 -0.01294 1.85595 A6 2.00733 0.00369 0.00000 0.00508 0.00508 2.01241 A7 2.18226 0.00271 0.00000 -0.01072 -0.00863 2.17363 A8 2.03819 -0.00300 0.00000 -0.00100 -0.00231 2.03588 A9 2.05896 -0.00067 0.00000 0.00899 0.00773 2.06669 A10 1.44216 0.00870 0.00000 0.00885 0.00774 1.44990 A11 2.12358 -0.00032 0.00000 0.00366 0.00347 2.12705 A12 2.08454 -0.00059 0.00000 0.00213 0.00225 2.08679 A13 1.85577 -0.00063 0.00000 0.00521 0.00562 1.86140 A14 1.81980 -0.02004 0.00000 -0.05128 -0.05100 1.76881 A15 1.98535 0.00586 0.00000 0.01034 0.00986 1.99522 A16 1.38778 0.00176 0.00000 0.00939 0.01287 1.40065 A17 1.87618 0.00368 0.00000 0.00758 0.00730 1.88349 A18 1.82553 -0.01790 0.00000 -0.04896 -0.05108 1.77445 A19 2.11524 0.00002 0.00000 -0.00299 -0.00350 2.11174 A20 2.10419 -0.00008 0.00000 0.00586 0.00516 2.10936 A21 1.98657 0.00500 0.00000 0.01022 0.01047 1.99704 A22 2.17768 0.00480 0.00000 0.00752 0.00603 2.18370 A23 2.04570 -0.00431 0.00000 0.00046 0.00138 2.04708 A24 2.05209 -0.00194 0.00000 -0.01092 -0.01054 2.04155 A25 1.66301 0.02152 0.00000 0.06649 0.06394 1.72695 A26 2.49080 -0.02644 0.00000 -0.13057 -0.13120 2.35960 A27 1.65508 -0.01265 0.00000 -0.00329 0.00392 1.65900 A28 2.11136 0.00032 0.00000 0.03467 0.02528 2.13664 A29 2.06709 -0.01655 0.00000 -0.04703 -0.04786 2.01923 A30 1.33282 0.02973 0.00000 0.09993 0.11073 1.44355 D1 -1.72788 0.02111 0.00000 0.03382 0.03310 -1.69478 D2 1.31818 0.00897 0.00000 -0.00011 -0.00050 1.31769 D3 2.78523 0.00848 0.00000 0.00800 0.00749 2.79272 D4 -0.45189 -0.00365 0.00000 -0.02593 -0.02610 -0.47800 D5 0.17769 0.01437 0.00000 0.04808 0.04805 0.22575 D6 -3.05942 0.00224 0.00000 0.01415 0.01446 -3.04497 D7 0.00953 0.00270 0.00000 0.03059 0.02939 0.03892 D8 2.92498 -0.02241 0.00000 -0.13261 -0.12443 2.80055 D9 -2.07075 0.01824 0.00000 0.06896 0.06703 -2.00372 D10 2.09935 0.00371 0.00000 0.03493 0.03266 2.13201 D11 -1.26838 -0.02140 0.00000 -0.12827 -0.12116 -1.38954 D12 0.01908 0.01924 0.00000 0.07331 0.07030 0.08937 D13 -2.08351 0.00310 0.00000 0.03336 0.03067 -2.05284 D14 0.83194 -0.02200 0.00000 -0.12984 -0.12315 0.70879 D15 2.11940 0.01864 0.00000 0.07173 0.06831 2.18771 D16 1.64991 -0.02682 0.00000 -0.08631 -0.08636 1.56355 D17 -2.80641 -0.02231 0.00000 -0.07474 -0.07491 -2.88132 D18 -0.13485 -0.00859 0.00000 -0.03226 -0.03198 -0.16683 D19 -1.39512 -0.01444 0.00000 -0.05150 -0.05169 -1.44681 D20 0.43175 -0.00993 0.00000 -0.03992 -0.04025 0.39150 D21 3.10330 0.00379 0.00000 0.00255 0.00268 3.10599 D22 0.02046 0.00101 0.00000 0.01001 0.00951 0.02997 D23 2.10788 0.00136 0.00000 0.00903 0.00908 2.11696 D24 -2.05801 -0.00045 0.00000 -0.00117 -0.00171 -2.05972 D25 -2.08993 -0.00094 0.00000 0.00372 0.00362 -2.08631 D26 -0.00252 -0.00058 0.00000 0.00274 0.00319 0.00068 D27 2.11478 -0.00240 0.00000 -0.00745 -0.00759 2.10719 D28 2.09010 0.00248 0.00000 0.01459 0.01424 2.10434 D29 -2.10566 0.00283 0.00000 0.01361 0.01381 -2.09186 D30 0.01163 0.00102 0.00000 0.00342 0.00302 0.01466 D31 -1.61105 0.02870 0.00000 0.07916 0.08037 -1.53068 D32 1.39380 0.01575 0.00000 0.05234 0.05411 1.44791 D33 2.85343 0.02338 0.00000 0.06476 0.06432 2.91775 D34 -0.42491 0.01043 0.00000 0.03794 0.03806 -0.38685 D35 0.14920 0.00887 0.00000 0.02705 0.02775 0.17694 D36 -3.12914 -0.00408 0.00000 0.00023 0.00149 -3.12765 D37 1.73746 -0.01930 0.00000 -0.07615 -0.07916 1.65830 D38 -1.24504 0.00381 0.00000 0.06852 0.07654 -1.16850 D39 -2.82818 -0.02465 0.00000 -0.05079 -0.05030 -2.87848 D40 -1.26692 -0.00614 0.00000 -0.05006 -0.05382 -1.32075 D41 2.03376 0.01698 0.00000 0.09460 0.10188 2.13563 D42 0.45062 -0.01149 0.00000 -0.02470 -0.02497 0.42565 Item Value Threshold Converged? Maximum Force 0.049606 0.000450 NO RMS Force 0.014782 0.000300 NO Maximum Displacement 0.277267 0.001800 NO RMS Displacement 0.058095 0.001200 NO Predicted change in Energy=-5.433309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425146 2.832571 0.283703 2 6 0 1.117520 1.572790 0.106619 3 6 0 0.981543 0.513495 0.910891 4 6 0 -1.064409 -0.129137 -0.835914 5 6 0 -0.619008 0.989550 -1.411342 6 6 0 -1.061799 2.321342 -1.086754 7 1 0 -2.073205 2.666896 -1.293920 8 1 0 -0.797528 3.098648 -1.810144 9 1 0 0.230750 0.903985 -2.060843 10 1 0 1.684497 1.458462 -0.796110 11 1 0 0.819624 3.712564 -0.190795 12 1 0 -0.073201 3.000468 1.222451 13 1 0 -0.847352 -1.094227 -1.259176 14 1 0 -1.921068 -0.111467 -0.183866 15 1 0 1.674432 -0.308206 0.889381 16 1 0 0.443902 0.616044 1.838311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448374 0.000000 3 C 2.465979 1.336955 0.000000 4 C 3.499147 2.923309 2.765904 0.000000 5 C 2.712962 2.379055 2.860272 1.334526 0.000000 6 C 2.085788 2.594975 3.381441 2.463285 1.440518 7 H 2.959409 3.652301 4.339333 3.007530 2.223054 8 H 2.439247 3.109603 4.153570 3.382151 2.153882 9 H 3.042060 2.435478 3.089883 2.060396 1.072968 10 H 2.154098 1.072126 2.073876 3.174672 2.429922 11 H 1.074779 2.180787 3.387325 4.327173 3.312733 12 H 1.076005 2.168217 2.719300 3.874763 3.358357 13 H 4.406753 3.583168 3.261721 1.075948 2.101767 14 H 3.793508 3.486276 3.164526 1.076728 2.101023 15 H 3.433954 2.112111 1.075058 3.241906 3.498194 16 H 2.707424 2.089947 1.076885 3.159395 3.439408 6 7 8 9 10 6 C 0.000000 7 H 1.088700 0.000000 8 H 1.094229 1.442306 0.000000 9 H 2.151379 3.000705 2.436545 0.000000 10 H 2.893299 3.978499 3.143076 2.005087 0.000000 11 H 2.505592 3.267838 2.369465 3.425196 2.489054 12 H 2.602108 3.231626 3.119443 3.907384 3.088993 13 H 3.426635 3.956005 4.229214 2.407868 3.625039 14 H 2.733516 2.995775 3.769876 3.030595 3.979902 15 H 4.278620 5.259545 5.000467 3.501063 2.441740 16 H 3.705560 4.511396 4.584287 3.915577 3.031323 11 12 13 14 15 11 H 0.000000 12 H 1.816998 0.000000 13 H 5.198605 4.850187 0.000000 14 H 4.704749 3.882845 1.809689 0.000000 15 H 4.250185 3.756658 3.404926 3.757417 0.000000 16 H 3.721139 2.516378 3.766536 3.195553 1.808013 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 -1.170592 1.168569 -0.226617 2 6 0 -1.182171 -0.116401 0.441595 3 6 0 -1.281236 -1.294534 -0.182615 4 6 0 1.478407 -1.117618 -0.240040 5 6 0 1.193635 0.006166 0.421000 6 6 0 0.911967 1.279165 -0.191558 7 1 0 1.664958 1.842102 -0.740534 8 1 0 0.951255 2.145673 0.475493 9 1 0 1.021827 -0.074381 1.477057 10 1 0 -0.982819 -0.112391 1.495016 11 1 0 -1.412343 2.049787 0.339211 12 1 0 -1.457673 1.194562 -1.263292 13 1 0 1.875846 -1.976231 0.272298 14 1 0 1.673585 -1.101183 -1.298803 15 1 0 -1.520969 -2.199003 0.346738 16 1 0 -1.513734 -1.321018 -1.233768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401698 3.5068189 2.2568152 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 225.4964160963 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= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002297 -0.000536 0.006828 Ang= -0.83 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=4724075. 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) = -231.539988421 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 -0.065713380 -0.021003196 -0.036639973 2 6 0.030722970 -0.007415723 0.037870492 3 6 0.032543268 0.035312337 0.019395326 4 6 -0.030707981 0.010960263 -0.036921180 5 6 -0.032947191 -0.033945498 -0.012881875 6 6 0.039197051 0.065894265 -0.016086172 7 1 -0.023618286 -0.027915658 0.054312037 8 1 0.040485201 -0.013736056 -0.007479703 9 1 -0.005063588 -0.000589908 -0.006799521 10 1 0.008413982 0.004450112 0.004984234 11 1 0.001777322 -0.002728278 0.001299550 12 1 0.003855491 -0.000370134 0.000343811 13 1 0.013459306 -0.000299845 0.010172839 14 1 0.004762741 0.001861473 0.004943004 15 1 -0.011031237 -0.007234864 -0.012677522 16 1 -0.006135669 -0.003239291 -0.003835346 ------------------------------------------------------------------- Cartesian Forces: Max 0.065894265 RMS 0.024707866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037852859 RMS 0.011607203 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 --- -0.16326 -0.00167 0.00697 0.01886 0.02009 Eigenvalues --- 0.02251 0.03413 0.03805 0.04637 0.05192 Eigenvalues --- 0.05278 0.06121 0.06453 0.07403 0.07535 Eigenvalues --- 0.07760 0.07876 0.08076 0.08418 0.08855 Eigenvalues --- 0.09959 0.12217 0.15373 0.15808 0.16200 Eigenvalues --- 0.17423 0.18694 0.27864 0.36006 0.36027 Eigenvalues --- 0.36027 0.36030 0.36040 0.36042 0.36045 Eigenvalues --- 0.36217 0.36368 0.36846 0.39143 0.41354 Eigenvalues --- 0.44712 0.504071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D8 D11 D14 1 0.67508 -0.35823 -0.17343 -0.15741 -0.15675 A30 D42 R1 D39 A10 1 0.14552 -0.14104 -0.13904 -0.13780 0.13558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05616 -0.13904 -0.03048 -0.16326 2 R2 -0.42719 0.67508 -0.06990 -0.00167 3 R3 0.00243 -0.00004 0.00403 0.00697 4 R4 0.00197 -0.00049 -0.00238 0.01886 5 R5 -0.05359 0.09522 -0.01859 0.02009 6 R6 -0.00046 -0.02467 0.01152 0.02251 7 R7 0.43360 -0.35823 0.00045 0.03413 8 R8 -0.00332 0.00236 -0.00922 0.03805 9 R9 -0.00260 0.00036 0.01117 0.04637 10 R10 -0.05295 0.07124 -0.00738 0.05192 11 R11 -0.00323 0.00208 0.01256 0.05278 12 R12 -0.00261 0.00052 0.01186 0.06121 13 R13 0.03665 -0.11549 -0.01257 0.06453 14 R14 -0.00038 -0.02820 0.00203 0.07403 15 R15 0.00338 -0.00312 -0.01270 0.07535 16 R16 0.00407 -0.00793 -0.00562 0.07760 17 A1 0.06653 -0.06883 0.00492 0.07876 18 A2 -0.02981 0.02922 -0.00243 0.08076 19 A3 -0.01243 0.01968 0.01441 0.08418 20 A4 0.04162 0.01145 0.03412 0.08855 21 A5 0.00141 -0.05622 0.00253 0.09959 22 A6 -0.01927 0.01498 0.00871 0.12217 23 A7 0.01392 0.06239 -0.00092 0.15373 24 A8 -0.01548 -0.03088 0.00225 0.15808 25 A9 0.00083 -0.03133 0.00137 0.16200 26 A10 -0.07738 0.13558 0.00756 0.17423 27 A11 0.02303 -0.03080 -0.02630 0.18694 28 A12 0.01006 -0.02420 0.02593 0.27864 29 A13 -0.03004 0.02866 0.00060 0.36006 30 A14 -0.00564 -0.01963 -0.00020 0.36027 31 A15 0.01371 -0.00605 -0.00066 0.36027 32 A16 -0.07753 0.10270 -0.00102 0.36030 33 A17 -0.01850 0.02490 -0.00093 0.36040 34 A18 -0.01675 0.00223 -0.00016 0.36042 35 A19 0.01938 -0.02033 -0.00224 0.36045 36 A20 0.01014 -0.01912 0.00712 0.36217 37 A21 0.01416 -0.01136 -0.00109 0.36368 38 A22 -0.01559 0.08504 -0.00437 0.36846 39 A23 0.01601 -0.05241 -0.01332 0.39143 40 A24 -0.00233 -0.03142 -0.00036 0.41354 41 A25 0.11186 -0.09282 -0.03220 0.44712 42 A26 0.05290 -0.00492 -0.02040 0.50407 43 A27 0.07575 -0.01014 0.000001000.00000 44 A28 -0.07302 0.03239 0.000001000.00000 45 A29 0.05257 0.01920 0.000001000.00000 46 A30 -0.30412 0.14552 0.000001000.00000 47 D1 -0.01812 0.10146 0.000001000.00000 48 D2 -0.02503 0.10028 0.000001000.00000 49 D3 -0.09933 0.12280 0.000001000.00000 50 D4 -0.10623 0.12161 0.000001000.00000 51 D5 0.01873 0.00178 0.000001000.00000 52 D6 0.01182 0.00060 0.000001000.00000 53 D7 -0.03244 0.02373 0.000001000.00000 54 D8 0.23241 -0.17343 0.000001000.00000 55 D9 -0.12339 0.02291 0.000001000.00000 56 D10 -0.04135 0.03975 0.000001000.00000 57 D11 0.22349 -0.15741 0.000001000.00000 58 D12 -0.13231 0.03894 0.000001000.00000 59 D13 -0.04380 0.04041 0.000001000.00000 60 D14 0.22104 -0.15675 0.000001000.00000 61 D15 -0.13475 0.03959 0.000001000.00000 62 D16 -0.04315 0.01140 0.000001000.00000 63 D17 -0.12483 0.12669 0.000001000.00000 64 D18 0.00660 -0.04204 0.000001000.00000 65 D19 -0.03504 0.01242 0.000001000.00000 66 D20 -0.11673 0.12770 0.000001000.00000 67 D21 0.01471 -0.04103 0.000001000.00000 68 D22 0.00283 -0.00209 0.000001000.00000 69 D23 0.00220 0.00435 0.000001000.00000 70 D24 0.00194 0.00332 0.000001000.00000 71 D25 0.00133 -0.00849 0.000001000.00000 72 D26 0.00070 -0.00204 0.000001000.00000 73 D27 0.00044 -0.00307 0.000001000.00000 74 D28 0.00071 -0.00424 0.000001000.00000 75 D29 0.00008 0.00220 0.000001000.00000 76 D30 -0.00019 0.00117 0.000001000.00000 77 D31 0.06682 -0.04008 0.000001000.00000 78 D32 0.05260 -0.03501 0.000001000.00000 79 D33 0.13336 -0.12859 0.000001000.00000 80 D34 0.11914 -0.12351 0.000001000.00000 81 D35 0.00139 0.02378 0.000001000.00000 82 D36 -0.01283 0.02886 0.000001000.00000 83 D37 0.04981 -0.08303 0.000001000.00000 84 D38 -0.19857 0.08604 0.000001000.00000 85 D39 0.20659 -0.13780 0.000001000.00000 86 D40 0.06244 -0.08628 0.000001000.00000 87 D41 -0.18594 0.08279 0.000001000.00000 88 D42 0.21922 -0.14104 0.000001000.00000 RFO step: Lambda0=5.504602843D-03 Lambda=-8.56413091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06615281 RMS(Int)= 0.00786155 Iteration 2 RMS(Cart)= 0.00634589 RMS(Int)= 0.00429664 Iteration 3 RMS(Cart)= 0.00007449 RMS(Int)= 0.00429601 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00429601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73703 0.00040 0.00000 -0.00399 -0.00410 2.73293 R2 3.94157 -0.03533 0.00000 -0.10900 -0.10695 3.83461 R3 2.03104 -0.00216 0.00000 -0.00124 -0.00124 2.02980 R4 2.03336 -0.00154 0.00000 -0.00023 -0.00023 2.03313 R5 2.52648 -0.02310 0.00000 0.00756 0.00585 2.53233 R6 2.02602 -0.00022 0.00000 -0.00026 -0.00026 2.02577 R7 5.22680 0.03785 0.00000 0.00674 0.00459 5.23139 R8 2.03157 -0.00133 0.00000 -0.00077 -0.00077 2.03079 R9 2.03502 -0.00055 0.00000 -0.00042 -0.00042 2.03460 R10 2.52189 -0.02306 0.00000 0.00531 0.00752 2.52940 R11 2.03325 -0.00102 0.00000 -0.00087 -0.00087 2.03238 R12 2.03472 -0.00077 0.00000 -0.00083 -0.00083 2.03389 R13 2.72218 0.00751 0.00000 0.00004 0.00096 2.72314 R14 2.02762 0.00015 0.00000 -0.00237 -0.00237 2.02525 R15 2.05734 0.00275 0.00000 -0.00930 -0.00930 2.04804 R16 2.06779 0.00496 0.00000 -0.00538 -0.00538 2.06241 A1 1.61808 0.01549 0.00000 0.05216 0.05659 1.67467 A2 2.07456 -0.00346 0.00000 -0.00848 -0.01145 2.06311 A3 2.05306 -0.00346 0.00000 -0.01647 -0.01561 2.03745 A4 1.74392 0.00122 0.00000 0.00363 0.00221 1.74613 A5 1.85595 -0.00831 0.00000 -0.01891 -0.02007 1.83588 A6 2.01241 0.00205 0.00000 0.00396 0.00425 2.01666 A7 2.17363 -0.00068 0.00000 -0.00135 0.00162 2.17525 A8 2.03588 -0.00181 0.00000 -0.01148 -0.01314 2.02275 A9 2.06669 0.00152 0.00000 0.00934 0.00763 2.07432 A10 1.44990 0.00348 0.00000 0.03399 0.03041 1.48031 A11 2.12705 0.00057 0.00000 0.00019 -0.00011 2.12694 A12 2.08679 0.00042 0.00000 0.00121 0.00241 2.08921 A13 1.86140 -0.00044 0.00000 0.01207 0.01318 1.87458 A14 1.76881 -0.01556 0.00000 -0.06856 -0.06733 1.70148 A15 1.99522 0.00391 0.00000 0.00710 0.00643 2.00165 A16 1.40065 0.00123 0.00000 0.03722 0.04073 1.44138 A17 1.88349 0.00229 0.00000 0.01166 0.01123 1.89472 A18 1.77445 -0.01537 0.00000 -0.06652 -0.06871 1.70574 A19 2.11174 0.00014 0.00000 -0.00461 -0.00533 2.10641 A20 2.10936 0.00055 0.00000 0.00501 0.00499 2.11435 A21 1.99704 0.00374 0.00000 0.00641 0.00659 2.00362 A22 2.18370 0.00079 0.00000 0.02130 0.01952 2.20323 A23 2.04708 0.00021 0.00000 0.00285 0.00406 2.05115 A24 2.04155 -0.00222 0.00000 -0.02661 -0.02603 2.01553 A25 1.72695 0.01784 0.00000 0.05457 0.04860 1.77555 A26 2.35960 -0.02620 0.00000 -0.17047 -0.17222 2.18738 A27 1.65900 -0.00484 0.00000 0.02968 0.03709 1.69608 A28 2.13664 0.00034 0.00000 0.03006 0.00746 2.14410 A29 2.01923 -0.01250 0.00000 -0.03064 -0.03292 1.98631 A30 1.44355 0.02540 0.00000 0.15423 0.16875 1.61230 D1 -1.69478 0.01290 0.00000 0.05119 0.05074 -1.64404 D2 1.31769 0.00404 0.00000 0.01968 0.01956 1.33725 D3 2.79272 0.00317 0.00000 0.01843 0.01786 2.81058 D4 -0.47800 -0.00569 0.00000 -0.01309 -0.01332 -0.49132 D5 0.22575 0.01137 0.00000 0.05535 0.05587 0.28162 D6 -3.04497 0.00250 0.00000 0.02384 0.02469 -3.02028 D7 0.03892 0.00333 0.00000 0.04742 0.04465 0.08357 D8 2.80055 -0.01725 0.00000 -0.18677 -0.17385 2.62670 D9 -2.00372 0.01405 0.00000 0.06254 0.05903 -1.94469 D10 2.13201 0.00351 0.00000 0.05122 0.04721 2.17923 D11 -1.38954 -0.01706 0.00000 -0.18297 -0.17129 -1.56083 D12 0.08937 0.01423 0.00000 0.06633 0.06159 0.15096 D13 -2.05284 0.00321 0.00000 0.05014 0.04547 -2.00737 D14 0.70879 -0.01736 0.00000 -0.18405 -0.17304 0.53575 D15 2.18771 0.01393 0.00000 0.06526 0.05984 2.24754 D16 1.56355 -0.02119 0.00000 -0.09764 -0.09749 1.46606 D17 -2.88132 -0.01956 0.00000 -0.06262 -0.06319 -2.94451 D18 -0.16683 -0.00521 0.00000 -0.03761 -0.03694 -0.20378 D19 -1.44681 -0.01196 0.00000 -0.06418 -0.06403 -1.51084 D20 0.39150 -0.01033 0.00000 -0.02916 -0.02973 0.36177 D21 3.10599 0.00402 0.00000 -0.00415 -0.00348 3.10250 D22 0.02997 0.00113 0.00000 0.01325 0.01219 0.04216 D23 2.11696 0.00159 0.00000 0.01844 0.01869 2.13564 D24 -2.05972 -0.00083 0.00000 -0.00240 -0.00254 -2.06226 D25 -2.08631 -0.00040 0.00000 0.00319 0.00253 -2.08379 D26 0.00068 0.00005 0.00000 0.00839 0.00902 0.00969 D27 2.10719 -0.00237 0.00000 -0.01246 -0.01221 2.09498 D28 2.10434 0.00257 0.00000 0.02193 0.02058 2.12492 D29 -2.09186 0.00302 0.00000 0.02713 0.02707 -2.06478 D30 0.01466 0.00060 0.00000 0.00629 0.00585 0.02050 D31 -1.53068 0.02306 0.00000 0.08238 0.08316 -1.44752 D32 1.44791 0.01376 0.00000 0.06143 0.06311 1.51102 D33 2.91775 0.01967 0.00000 0.04727 0.04661 2.96436 D34 -0.38685 0.01038 0.00000 0.02631 0.02657 -0.36028 D35 0.17694 0.00576 0.00000 0.02577 0.02628 0.20323 D36 -3.12765 -0.00354 0.00000 0.00481 0.00624 -3.12141 D37 1.65830 -0.01605 0.00000 -0.11352 -0.11591 1.54239 D38 -1.16850 0.00938 0.00000 0.13952 0.14820 -1.02030 D39 -2.87848 -0.01540 0.00000 -0.05912 -0.05829 -2.93678 D40 -1.32075 -0.00699 0.00000 -0.09509 -0.09866 -1.41941 D41 2.13563 0.01845 0.00000 0.15796 0.16545 2.30109 D42 0.42565 -0.00633 0.00000 -0.04069 -0.04104 0.38461 Item Value Threshold Converged? Maximum Force 0.037853 0.000450 NO RMS Force 0.011607 0.000300 NO Maximum Displacement 0.336667 0.001800 NO RMS Displacement 0.066118 0.001200 NO Predicted change in Energy=-4.656282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392600 2.819518 0.256052 2 6 0 1.148523 1.592674 0.133812 3 6 0 0.983680 0.515636 0.913913 4 6 0 -1.065175 -0.125490 -0.833887 5 6 0 -0.648401 0.984041 -1.455846 6 6 0 -1.016252 2.336799 -1.122256 7 1 0 -2.043544 2.682056 -1.115764 8 1 0 -0.726557 3.070787 -1.876211 9 1 0 0.149544 0.884585 -2.164342 10 1 0 1.774148 1.512654 -0.732993 11 1 0 0.794281 3.709987 -0.190552 12 1 0 -0.149307 2.964740 1.174082 13 1 0 -0.867202 -1.096396 -1.252000 14 1 0 -1.874681 -0.095669 -0.125223 15 1 0 1.680531 -0.302417 0.906264 16 1 0 0.387657 0.590278 1.807441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446204 0.000000 3 C 2.467798 1.340053 0.000000 4 C 3.462101 2.964622 2.768331 0.000000 5 C 2.717214 2.475152 2.915278 1.338503 0.000000 6 C 2.029191 2.611068 3.385609 2.479600 1.441024 7 H 2.799209 3.596871 4.239935 2.986465 2.223811 8 H 2.421198 3.121047 4.151927 3.378947 2.130100 9 H 3.108271 2.604008 3.210539 2.065407 1.071716 10 H 2.143543 1.071989 2.081149 3.279550 2.582768 11 H 1.074123 2.171109 3.385202 4.310724 3.333629 12 H 1.075886 2.156174 2.710988 3.797403 3.329982 13 H 4.381290 3.635206 3.273467 1.075487 2.101820 14 H 3.712715 3.472372 3.102214 1.076287 2.107153 15 H 3.439188 2.114494 1.074648 3.255508 3.557873 16 H 2.715942 2.093979 1.076665 3.098331 3.446375 6 7 8 9 10 6 C 0.000000 7 H 1.083778 0.000000 8 H 1.091380 1.569664 0.000000 9 H 2.133998 3.023253 2.372773 0.000000 10 H 2.935485 4.011083 3.160420 2.254455 0.000000 11 H 2.455962 3.156883 2.358596 3.506342 2.466304 12 H 2.533589 2.985203 3.106244 3.944798 3.073299 13 H 3.438877 3.959678 4.216021 2.406331 3.748765 14 H 2.765479 2.953886 3.796129 3.035852 4.033614 15 H 4.284039 5.183089 4.991467 3.630636 2.447531 16 H 3.688417 4.339516 4.578612 3.989784 3.037587 11 12 13 14 15 11 H 0.000000 12 H 1.818785 0.000000 13 H 5.195048 4.784775 0.000000 14 H 4.648726 3.745826 1.812759 0.000000 15 H 4.252979 3.754244 3.432120 3.707593 0.000000 16 H 3.726917 2.515461 3.712104 3.053504 1.811227 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 -1.107356 1.183589 -0.243612 2 6 0 -1.230138 -0.083560 0.442510 3 6 0 -1.314896 -1.274255 -0.166427 4 6 0 1.449616 -1.150514 -0.242703 5 6 0 1.243699 -0.006040 0.420146 6 6 0 0.918439 1.270261 -0.164502 7 1 0 1.553513 1.762744 -0.891630 8 1 0 0.992031 2.106107 0.533391 9 1 0 1.155187 -0.060556 1.486808 10 1 0 -1.099179 -0.054675 1.506077 11 1 0 -1.354406 2.079016 0.295755 12 1 0 -1.349109 1.191811 -1.291953 13 1 0 1.844977 -2.013826 0.262326 14 1 0 1.565557 -1.160955 -1.312676 15 1 0 -1.582071 -2.167244 0.368415 16 1 0 -1.482690 -1.319311 -1.228982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4202435 3.4803091 2.2482722 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 225.0613165203 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= 8.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.004186 -0.000764 0.010326 Ang= 1.28 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=4724096. 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) = -231.582335333 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.064808420 -0.019352911 -0.041646871 2 6 0.022361827 -0.016093773 0.032269184 3 6 0.029932154 0.036865209 0.015403159 4 6 -0.027586423 0.016096905 -0.036043372 5 6 -0.026170360 -0.036202521 -0.003013798 6 6 0.038900398 0.058617435 -0.000740911 7 1 -0.007841806 -0.021046288 0.039369300 8 1 0.021118317 -0.011824693 -0.004111121 9 1 -0.001567352 -0.001657038 -0.005520375 10 1 0.006878913 0.001545832 0.002436465 11 1 0.002791071 -0.000828909 0.003143885 12 1 0.003336313 0.001647817 0.000933371 13 1 0.012289193 -0.000162756 0.008765776 14 1 0.004950469 0.001702448 0.004594397 15 1 -0.009066603 -0.006125228 -0.011701725 16 1 -0.005517692 -0.003181529 -0.004137362 ------------------------------------------------------------------- Cartesian Forces: Max 0.064808420 RMS 0.022007380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040941457 RMS 0.009878644 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 --- -0.14949 0.00640 0.01358 0.01902 0.02214 Eigenvalues --- 0.02620 0.03453 0.03748 0.04957 0.05283 Eigenvalues --- 0.05461 0.06357 0.06655 0.07217 0.07549 Eigenvalues --- 0.07601 0.07938 0.08239 0.08356 0.08812 Eigenvalues --- 0.09884 0.12488 0.14754 0.15753 0.16029 Eigenvalues --- 0.17810 0.18753 0.27578 0.36006 0.36027 Eigenvalues --- 0.36028 0.36030 0.36041 0.36042 0.36045 Eigenvalues --- 0.36242 0.36368 0.36851 0.39223 0.41459 Eigenvalues --- 0.45193 0.503601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D33 D20 1 0.73686 -0.35945 0.15067 -0.14433 0.14179 R1 D34 D42 D4 D39 1 -0.13682 -0.13538 -0.13145 0.12966 -0.12633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05826 -0.13682 -0.05640 -0.14949 2 R2 -0.45266 0.73686 -0.01002 0.00640 3 R3 0.00228 -0.00018 -0.02779 0.01358 4 R4 0.00190 -0.00092 0.00051 0.01902 5 R5 -0.05234 0.07826 -0.00512 0.02214 6 R6 -0.00060 -0.02391 0.03613 0.02620 7 R7 0.45425 -0.35945 -0.00322 0.03453 8 R8 -0.00353 0.00207 -0.00514 0.03748 9 R9 -0.00273 0.00023 0.00934 0.04957 10 R10 -0.05868 0.05709 -0.01210 0.05283 11 R11 -0.00343 0.00194 0.00594 0.05461 12 R12 -0.00278 0.00055 0.01034 0.06357 13 R13 0.03493 -0.11138 -0.00398 0.06655 14 R14 -0.00063 -0.02605 -0.00244 0.07217 15 R15 0.00304 0.00215 0.00852 0.07549 16 R16 0.00416 -0.00481 -0.01014 0.07601 17 A1 0.06422 -0.08945 -0.00389 0.07938 18 A2 -0.03054 0.03468 0.00377 0.08239 19 A3 -0.01589 0.02936 0.00875 0.08356 20 A4 0.04595 0.01041 0.02559 0.08812 21 A5 0.00258 -0.05545 0.00026 0.09884 22 A6 -0.02113 0.01658 0.00873 0.12488 23 A7 0.00955 0.06241 0.00396 0.14754 24 A8 -0.01416 -0.02460 0.00088 0.15753 25 A9 0.00315 -0.03625 -0.00082 0.16029 26 A10 -0.06933 0.11888 0.00753 0.17810 27 A11 0.02461 -0.03153 -0.01794 0.18753 28 A12 0.00640 -0.02223 0.01579 0.27578 29 A13 -0.03212 0.02676 0.00064 0.36006 30 A14 -0.01405 0.00534 -0.00013 0.36027 31 A15 0.01373 -0.00598 -0.00066 0.36028 32 A16 -0.08239 0.08528 -0.00081 0.36030 33 A17 -0.01584 0.02298 -0.00103 0.36041 34 A18 -0.02055 0.02606 -0.00007 0.36042 35 A19 0.02157 -0.01968 -0.00152 0.36045 36 A20 0.00933 -0.01972 0.00266 0.36242 37 A21 0.01297 -0.01076 -0.00062 0.36368 38 A22 -0.01626 0.07768 -0.00181 0.36851 39 A23 0.01663 -0.05650 -0.00915 0.39223 40 A24 -0.00328 -0.01939 -0.00224 0.41459 41 A25 0.13197 -0.11824 -0.03083 0.45193 42 A26 0.05309 0.07072 -0.00746 0.50360 43 A27 0.07690 -0.04007 0.000001000.00000 44 A28 -0.03396 0.00139 0.000001000.00000 45 A29 0.03504 0.03175 0.000001000.00000 46 A30 -0.30279 0.08260 0.000001000.00000 47 D1 -0.01240 0.09099 0.000001000.00000 48 D2 -0.02300 0.09833 0.000001000.00000 49 D3 -0.09556 0.12232 0.000001000.00000 50 D4 -0.10616 0.12966 0.000001000.00000 51 D5 0.02285 -0.01602 0.000001000.00000 52 D6 0.01224 -0.00868 0.000001000.00000 53 D7 -0.01849 -0.00654 0.000001000.00000 54 D8 0.19910 -0.08912 0.000001000.00000 55 D9 -0.10986 0.00057 0.000001000.00000 56 D10 -0.02297 0.00813 0.000001000.00000 57 D11 0.19462 -0.07444 0.000001000.00000 58 D12 -0.11435 0.01525 0.000001000.00000 59 D13 -0.02609 0.01058 0.000001000.00000 60 D14 0.19150 -0.07200 0.000001000.00000 61 D15 -0.11747 0.01770 0.000001000.00000 62 D16 -0.05368 0.04813 0.000001000.00000 63 D17 -0.13239 0.15067 0.000001000.00000 64 D18 0.00183 -0.02587 0.000001000.00000 65 D19 -0.04136 0.03925 0.000001000.00000 66 D20 -0.12006 0.14179 0.000001000.00000 67 D21 0.01416 -0.03475 0.000001000.00000 68 D22 0.00545 -0.00651 0.000001000.00000 69 D23 0.00178 0.00036 0.000001000.00000 70 D24 0.00121 0.00840 0.000001000.00000 71 D25 0.00405 -0.01286 0.000001000.00000 72 D26 0.00039 -0.00599 0.000001000.00000 73 D27 -0.00019 0.00206 0.000001000.00000 74 D28 0.00541 -0.01724 0.000001000.00000 75 D29 0.00175 -0.01038 0.000001000.00000 76 D30 0.00117 -0.00233 0.000001000.00000 77 D31 0.07819 -0.06897 0.000001000.00000 78 D32 0.05835 -0.06002 0.000001000.00000 79 D33 0.14346 -0.14433 0.000001000.00000 80 D34 0.12363 -0.13538 0.000001000.00000 81 D35 0.00426 0.01398 0.000001000.00000 82 D36 -0.01558 0.02292 0.000001000.00000 83 D37 0.03717 -0.03138 0.000001000.00000 84 D38 -0.21033 0.01560 0.000001000.00000 85 D39 0.20222 -0.12633 0.000001000.00000 86 D40 0.05478 -0.03649 0.000001000.00000 87 D41 -0.19271 0.01049 0.000001000.00000 88 D42 0.21984 -0.13145 0.000001000.00000 RFO step: Lambda0=1.889013120D-02 Lambda=-4.85194890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.06093992 RMS(Int)= 0.00486697 Iteration 2 RMS(Cart)= 0.00406675 RMS(Int)= 0.00229584 Iteration 3 RMS(Cart)= 0.00002022 RMS(Int)= 0.00229569 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00229569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73293 0.00657 0.00000 -0.02732 -0.02755 2.70538 R2 3.83461 -0.04094 0.00000 0.09413 0.09524 3.92986 R3 2.02980 -0.00095 0.00000 -0.00006 -0.00006 2.02974 R4 2.03313 -0.00066 0.00000 0.00024 0.00024 2.03337 R5 2.53233 -0.02653 0.00000 -0.01088 -0.01180 2.52053 R6 2.02577 0.00193 0.00000 -0.00094 -0.00094 2.02482 R7 5.23139 0.02761 0.00000 -0.11686 -0.11803 5.11336 R8 2.03079 -0.00113 0.00000 -0.00123 -0.00123 2.02956 R9 2.03460 -0.00060 0.00000 -0.00123 -0.00123 2.03338 R10 2.52940 -0.02572 0.00000 -0.01308 -0.01204 2.51736 R11 2.03238 -0.00100 0.00000 -0.00147 -0.00147 2.03090 R12 2.03389 -0.00065 0.00000 -0.00117 -0.00117 2.03272 R13 2.72314 0.01071 0.00000 -0.01606 -0.01535 2.70779 R14 2.02525 0.00264 0.00000 -0.00147 -0.00147 2.02378 R15 2.04804 0.00096 0.00000 -0.00789 -0.00789 2.04016 R16 2.06241 0.00049 0.00000 -0.01331 -0.01331 2.04910 A1 1.67467 0.01353 0.00000 0.03170 0.03398 1.70865 A2 2.06311 -0.00340 0.00000 0.00108 -0.00014 2.06297 A3 2.03745 -0.00272 0.00000 -0.00278 -0.00218 2.03527 A4 1.74613 0.00044 0.00000 0.00371 0.00282 1.74895 A5 1.83588 -0.00493 0.00000 -0.03956 -0.04036 1.79552 A6 2.01666 0.00063 0.00000 0.00411 0.00423 2.02090 A7 2.17525 -0.00492 0.00000 -0.00015 0.00064 2.17589 A8 2.02275 0.00202 0.00000 -0.00003 -0.00063 2.02212 A9 2.07432 0.00197 0.00000 -0.00413 -0.00475 2.06957 A10 1.48031 0.00045 0.00000 0.06469 0.06233 1.54265 A11 2.12694 0.00082 0.00000 -0.00907 -0.01026 2.11668 A12 2.08921 0.00073 0.00000 -0.00496 -0.00335 2.08586 A13 1.87458 -0.00019 0.00000 0.01857 0.01941 1.89398 A14 1.70148 -0.01242 0.00000 -0.07191 -0.07103 1.63045 A15 2.00165 0.00297 0.00000 0.00822 0.00797 2.00962 A16 1.44138 0.00051 0.00000 0.06241 0.06357 1.50495 A17 1.89472 0.00101 0.00000 0.01224 0.01191 1.90662 A18 1.70574 -0.01278 0.00000 -0.06517 -0.06577 1.63997 A19 2.10641 0.00036 0.00000 -0.00801 -0.00913 2.09727 A20 2.11435 0.00061 0.00000 -0.00319 -0.00224 2.11211 A21 2.00362 0.00307 0.00000 0.00710 0.00708 2.01070 A22 2.20323 -0.00445 0.00000 0.01739 0.01709 2.22032 A23 2.05115 0.00194 0.00000 -0.01179 -0.01157 2.03958 A24 2.01553 0.00152 0.00000 -0.00898 -0.00900 2.00653 A25 1.77555 0.01374 0.00000 0.01048 0.00629 1.78184 A26 2.18738 -0.02107 0.00000 -0.12995 -0.13451 2.05288 A27 1.69608 -0.00036 0.00000 0.01428 0.01624 1.71232 A28 2.14410 -0.00296 0.00000 -0.01085 -0.02571 2.11839 A29 1.98631 -0.00721 0.00000 0.00057 -0.00013 1.98618 A30 1.61230 0.01854 0.00000 0.15935 0.16476 1.77707 D1 -1.64404 0.00749 0.00000 0.08242 0.08243 -1.56161 D2 1.33725 0.00093 0.00000 0.05042 0.05040 1.38765 D3 2.81058 -0.00006 0.00000 0.05939 0.05912 2.86970 D4 -0.49132 -0.00662 0.00000 0.02739 0.02709 -0.46423 D5 0.28162 0.00876 0.00000 0.05402 0.05450 0.33612 D6 -3.02028 0.00219 0.00000 0.02202 0.02247 -2.99781 D7 0.08357 0.00320 0.00000 0.03146 0.02908 0.11265 D8 2.62670 -0.01051 0.00000 -0.15539 -0.14943 2.47727 D9 -1.94469 0.00755 0.00000 0.02414 0.02271 -1.92199 D10 2.17923 0.00335 0.00000 0.04181 0.03908 2.21831 D11 -1.56083 -0.01036 0.00000 -0.14504 -0.13943 -1.70026 D12 0.15096 0.00769 0.00000 0.03449 0.03271 0.18367 D13 -2.00737 0.00244 0.00000 0.03354 0.03068 -1.97669 D14 0.53575 -0.01127 0.00000 -0.15331 -0.14783 0.38792 D15 2.24754 0.00678 0.00000 0.02621 0.02431 2.27186 D16 1.46606 -0.01680 0.00000 -0.08097 -0.08079 1.38527 D17 -2.94451 -0.01666 0.00000 -0.01963 -0.02008 -2.96459 D18 -0.20378 -0.00272 0.00000 -0.03481 -0.03437 -0.23814 D19 -1.51084 -0.01003 0.00000 -0.04845 -0.04833 -1.55917 D20 0.36177 -0.00990 0.00000 0.01288 0.01238 0.37415 D21 3.10250 0.00405 0.00000 -0.00230 -0.00190 3.10060 D22 0.04216 0.00084 0.00000 0.00463 0.00435 0.04651 D23 2.13564 0.00142 0.00000 0.01621 0.01727 2.15292 D24 -2.06226 -0.00073 0.00000 -0.00181 -0.00076 -2.06302 D25 -2.08379 -0.00015 0.00000 -0.00768 -0.00892 -2.09270 D26 0.00969 0.00043 0.00000 0.00390 0.00400 0.01370 D27 2.09498 -0.00171 0.00000 -0.01412 -0.01403 2.08095 D28 2.12492 0.00199 0.00000 0.00826 0.00675 2.13167 D29 -2.06478 0.00258 0.00000 0.01983 0.01967 -2.04511 D30 0.02050 0.00043 0.00000 0.00182 0.00164 0.02214 D31 -1.44752 0.01795 0.00000 0.06290 0.06271 -1.38481 D32 1.51102 0.01141 0.00000 0.03859 0.03901 1.55003 D33 2.96436 0.01646 0.00000 0.01278 0.01239 2.97675 D34 -0.36028 0.00992 0.00000 -0.01153 -0.01131 -0.37159 D35 0.20323 0.00323 0.00000 0.02401 0.02395 0.22718 D36 -3.12141 -0.00331 0.00000 -0.00029 0.00025 -3.12117 D37 1.54239 -0.01201 0.00000 -0.10964 -0.10905 1.43334 D38 -1.02030 0.00965 0.00000 0.12508 0.12688 -0.89342 D39 -2.93678 -0.00781 0.00000 -0.08794 -0.08737 -3.02415 D40 -1.41941 -0.00564 0.00000 -0.08544 -0.08543 -1.50484 D41 2.30109 0.01602 0.00000 0.14929 0.15050 2.45159 D42 0.38461 -0.00143 0.00000 -0.06374 -0.06375 0.32086 Item Value Threshold Converged? Maximum Force 0.040941 0.000450 NO RMS Force 0.009879 0.000300 NO Maximum Displacement 0.233473 0.001800 NO RMS Displacement 0.060858 0.001200 NO Predicted change in Energy=-1.753526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409385 2.815404 0.256320 2 6 0 1.182150 1.613315 0.170497 3 6 0 0.958162 0.514201 0.892173 4 6 0 -1.042601 -0.109502 -0.819460 5 6 0 -0.687139 0.982618 -1.494364 6 6 0 -1.017323 2.341164 -1.180447 7 1 0 -2.036712 2.642759 -0.992215 8 1 0 -0.711923 3.052383 -1.939848 9 1 0 0.064549 0.862623 -2.247676 10 1 0 1.868110 1.556340 -0.650664 11 1 0 0.817717 3.712796 -0.169854 12 1 0 -0.180958 2.946396 1.146345 13 1 0 -0.862099 -1.083929 -1.235278 14 1 0 -1.804473 -0.068992 -0.061191 15 1 0 1.661488 -0.297366 0.904987 16 1 0 0.301513 0.563568 1.743165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431624 0.000000 3 C 2.449694 1.333807 0.000000 4 C 3.438116 2.982890 2.705872 0.000000 5 C 2.761587 2.581430 2.936323 1.332132 0.000000 6 C 2.079591 2.681883 3.396482 2.477240 1.432903 7 H 2.751733 3.573895 4.129279 2.931389 2.197627 8 H 2.477226 3.179935 4.153540 3.370776 2.117308 9 H 3.194098 2.767694 3.283077 2.051977 1.070940 10 H 2.129727 1.071490 2.072294 3.357940 2.751415 11 H 1.074092 2.157886 3.373224 4.300318 3.387151 12 H 1.076015 2.141833 2.697735 3.734345 3.329562 13 H 4.364210 3.664735 3.223882 1.074706 2.090060 14 H 3.649893 3.435659 2.980129 1.075667 2.099596 15 H 3.417289 2.102366 1.073998 3.212648 3.593229 16 H 2.700575 2.085851 1.076017 2.970978 3.410957 6 7 8 9 10 6 C 0.000000 7 H 1.079604 0.000000 8 H 1.084338 1.679543 0.000000 9 H 2.120261 3.026609 2.343654 0.000000 10 H 3.036831 4.067504 3.249109 2.506895 0.000000 11 H 2.504005 3.157375 2.430807 3.606673 2.446387 12 H 2.545540 2.847710 3.133328 3.990208 3.059440 13 H 3.429047 3.914971 4.198576 2.381741 3.842763 14 H 2.771497 2.876514 3.803419 3.023551 4.059192 15 H 4.299640 5.091207 4.994695 3.719552 2.428779 16 H 3.666972 4.156035 4.559148 4.009039 3.028239 11 12 13 14 15 11 H 0.000000 12 H 1.821291 0.000000 13 H 5.192830 4.730708 0.000000 14 H 4.603217 3.631324 1.815666 0.000000 15 H 4.236583 3.738296 3.401162 3.605349 0.000000 16 H 3.720718 2.503366 3.597133 2.844470 1.814740 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 -1.102957 1.187083 -0.248150 2 6 0 -1.286300 -0.056825 0.436414 3 6 0 -1.306461 -1.252352 -0.154642 4 6 0 1.397047 -1.173098 -0.235307 5 6 0 1.294655 -0.013542 0.412396 6 6 0 0.972660 1.265908 -0.146656 7 1 0 1.501361 1.653689 -1.004355 8 1 0 1.060334 2.085745 0.557595 9 1 0 1.276171 -0.056929 1.482297 10 1 0 -1.230257 -0.014537 1.505602 11 1 0 -1.353457 2.093632 0.270590 12 1 0 -1.291369 1.186576 -1.307541 13 1 0 1.791827 -2.038273 0.265308 14 1 0 1.440371 -1.205934 -1.309600 15 1 0 -1.606034 -2.133985 0.380570 16 1 0 -1.400817 -1.313027 -1.224795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397525 3.4337442 2.2332220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7446298150 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= 8.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003853 -0.000274 0.008065 Ang= 1.02 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=4724008. 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) = -231.596103278 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058830305 -0.013656549 -0.040854927 2 6 0.017093199 -0.011801531 0.016841759 3 6 0.025030294 0.025329302 0.021665394 4 6 -0.030533668 0.007518019 -0.025944188 5 6 -0.012024800 -0.023453937 -0.004948216 6 6 0.036309824 0.042520680 0.013754555 7 1 0.000699597 -0.011969710 0.025027349 8 1 0.008217952 -0.006272447 -0.001884573 9 1 0.000248637 -0.001332884 -0.006042390 10 1 0.006945202 0.001104339 0.001128233 11 1 0.001155920 -0.000208466 0.002689598 12 1 0.002436769 0.002719192 0.000508941 13 1 0.011906777 -0.000761343 0.008500022 14 1 0.004587539 0.000722899 0.004390633 15 1 -0.008270179 -0.006538536 -0.010907027 16 1 -0.004972760 -0.003919028 -0.003925164 ------------------------------------------------------------------- Cartesian Forces: Max 0.058830305 RMS 0.017676961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042942396 RMS 0.007803338 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 --- -0.10873 0.00581 0.01325 0.01913 0.02185 Eigenvalues --- 0.02692 0.03533 0.03897 0.05183 0.05346 Eigenvalues --- 0.05738 0.06543 0.06608 0.07129 0.07310 Eigenvalues --- 0.07601 0.07948 0.08132 0.08375 0.08698 Eigenvalues --- 0.09667 0.12664 0.14341 0.15686 0.15943 Eigenvalues --- 0.18091 0.18861 0.27488 0.36006 0.36027 Eigenvalues --- 0.36028 0.36030 0.36041 0.36042 0.36045 Eigenvalues --- 0.36239 0.36369 0.36872 0.39354 0.41557 Eigenvalues --- 0.45394 0.504071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A26 D17 D33 1 0.74388 -0.30516 0.16966 0.16699 -0.15166 D20 D34 D4 A25 R1 1 0.14144 -0.13507 0.13273 -0.12805 -0.12205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05924 -0.12205 -0.06519 -0.10873 2 R2 -0.47830 0.74388 -0.00587 0.00581 3 R3 0.00211 -0.00158 0.01119 0.01325 4 R4 0.00183 -0.00228 -0.00197 0.01913 5 R5 -0.05608 0.08204 -0.00498 0.02185 6 R6 -0.00093 -0.02133 -0.01572 0.02692 7 R7 0.47879 -0.30516 0.00278 0.03533 8 R8 -0.00400 0.00233 0.00165 0.03897 9 R9 -0.00309 0.00079 0.00682 0.05183 10 R10 -0.06579 0.06034 -0.00564 0.05346 11 R11 -0.00388 0.00238 -0.00129 0.05738 12 R12 -0.00314 0.00133 -0.00040 0.06543 13 R13 0.03531 -0.09940 0.00128 0.06608 14 R14 -0.00102 -0.02170 -0.00238 0.07129 15 R15 0.00261 0.00908 -0.00447 0.07310 16 R16 0.00367 0.00357 0.00370 0.07601 17 A1 0.07393 -0.11915 -0.00864 0.07948 18 A2 -0.03242 0.04311 -0.00077 0.08132 19 A3 -0.01801 0.03324 -0.00046 0.08375 20 A4 0.04636 0.00496 -0.00736 0.08698 21 A5 -0.00176 -0.04536 -0.00092 0.09667 22 A6 -0.02024 0.01862 -0.00618 0.12664 23 A7 0.00666 0.05834 0.00292 0.14341 24 A8 -0.01379 -0.02195 0.00074 0.15686 25 A9 0.00430 -0.03181 -0.00036 0.15943 26 A10 -0.06128 0.09064 0.00755 0.18091 27 A11 0.02838 -0.02915 -0.01266 0.18861 28 A12 0.00511 -0.02029 0.00617 0.27488 29 A13 -0.03210 0.01749 0.00064 0.36006 30 A14 -0.02843 0.03910 0.00003 0.36027 31 A15 0.01514 -0.01037 -0.00029 0.36028 32 A16 -0.08111 0.04977 -0.00076 0.36030 33 A17 -0.01364 0.01667 -0.00058 0.36041 34 A18 -0.03196 0.06228 0.00006 0.36042 35 A19 0.02462 -0.01583 -0.00137 0.36045 36 A20 0.00973 -0.02016 0.00156 0.36239 37 A21 0.01396 -0.01345 -0.00074 0.36369 38 A22 -0.01626 0.06456 0.00129 0.36872 39 A23 0.01639 -0.05048 -0.00290 0.39354 40 A24 -0.00456 -0.01090 -0.00008 0.41557 41 A25 0.14810 -0.12805 -0.00933 0.45394 42 A26 0.05546 0.16966 0.00213 0.50407 43 A27 0.07879 -0.07749 0.000001000.00000 44 A28 -0.01025 0.01470 0.000001000.00000 45 A29 0.02149 0.02688 0.000001000.00000 46 A30 -0.27810 -0.01490 0.000001000.00000 47 D1 -0.00165 0.05657 0.000001000.00000 48 D2 -0.01866 0.08018 0.000001000.00000 49 D3 -0.09057 0.10912 0.000001000.00000 50 D4 -0.10758 0.13273 0.000001000.00000 51 D5 0.03320 -0.05428 0.000001000.00000 52 D6 0.01619 -0.03067 0.000001000.00000 53 D7 -0.00462 -0.03475 0.000001000.00000 54 D8 0.17023 0.00456 0.000001000.00000 55 D9 -0.09128 -0.00495 0.000001000.00000 56 D10 -0.00471 -0.02286 0.000001000.00000 57 D11 0.17013 0.01646 0.000001000.00000 58 D12 -0.09138 0.00694 0.000001000.00000 59 D13 -0.01022 -0.01624 0.000001000.00000 60 D14 0.16463 0.02308 0.000001000.00000 61 D15 -0.09688 0.01356 0.000001000.00000 62 D16 -0.07269 0.09415 0.000001000.00000 63 D17 -0.14427 0.16699 0.000001000.00000 64 D18 -0.00539 -0.00199 0.000001000.00000 65 D19 -0.05344 0.06860 0.000001000.00000 66 D20 -0.12502 0.14144 0.000001000.00000 67 D21 0.01386 -0.02754 0.000001000.00000 68 D22 0.00771 -0.00952 0.000001000.00000 69 D23 0.00245 -0.00599 0.000001000.00000 70 D24 0.00017 0.01084 0.000001000.00000 71 D25 0.00640 -0.01588 0.000001000.00000 72 D26 0.00114 -0.01235 0.000001000.00000 73 D27 -0.00115 0.00449 0.000001000.00000 74 D28 0.00956 -0.02502 0.000001000.00000 75 D29 0.00430 -0.02148 0.000001000.00000 76 D30 0.00202 -0.00465 0.000001000.00000 77 D31 0.09613 -0.10489 0.000001000.00000 78 D32 0.06899 -0.08829 0.000001000.00000 79 D33 0.15675 -0.15166 0.000001000.00000 80 D34 0.12962 -0.13507 0.000001000.00000 81 D35 0.00982 -0.00153 0.000001000.00000 82 D36 -0.01731 0.01507 0.000001000.00000 83 D37 0.01293 0.04026 0.000001000.00000 84 D38 -0.21309 -0.08680 0.000001000.00000 85 D39 0.18602 -0.10482 0.000001000.00000 86 D40 0.03746 0.02817 0.000001000.00000 87 D41 -0.18856 -0.09890 0.000001000.00000 88 D42 0.21056 -0.11691 0.000001000.00000 RFO step: Lambda0=3.052203624D-02 Lambda=-1.69232595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04649877 RMS(Int)= 0.00119598 Iteration 2 RMS(Cart)= 0.00140198 RMS(Int)= 0.00044878 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00044878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70538 0.01129 0.00000 -0.02808 -0.02830 2.67708 R2 3.92986 -0.04294 0.00000 0.18554 0.18581 4.11567 R3 2.02974 -0.00080 0.00000 -0.00139 -0.00139 2.02835 R4 2.03337 -0.00058 0.00000 -0.00125 -0.00125 2.03213 R5 2.52053 -0.01125 0.00000 0.02123 0.02127 2.54180 R6 2.02482 0.00352 0.00000 0.00024 0.00024 2.02506 R7 5.11336 0.01919 0.00000 -0.17179 -0.17204 4.94132 R8 2.02956 -0.00061 0.00000 -0.00006 -0.00006 2.02950 R9 2.03338 -0.00025 0.00000 -0.00027 -0.00027 2.03311 R10 2.51736 -0.01007 0.00000 0.01578 0.01572 2.53309 R11 2.03090 -0.00060 0.00000 -0.00034 -0.00034 2.03057 R12 2.03272 -0.00013 0.00000 0.00031 0.00031 2.03303 R13 2.70779 0.01201 0.00000 -0.02068 -0.02040 2.68739 R14 2.02378 0.00457 0.00000 0.00178 0.00178 2.02556 R15 2.04016 0.00036 0.00000 -0.00168 -0.00168 2.03848 R16 2.04910 -0.00048 0.00000 -0.00758 -0.00758 2.04152 A1 1.70865 0.01099 0.00000 -0.00156 -0.00142 1.70723 A2 2.06297 -0.00208 0.00000 0.01848 0.01823 2.08119 A3 2.03527 -0.00182 0.00000 0.01255 0.01176 2.04703 A4 1.74895 -0.00115 0.00000 -0.01457 -0.01481 1.73414 A5 1.79552 -0.00312 0.00000 -0.04747 -0.04723 1.74828 A6 2.02090 -0.00014 0.00000 0.00667 0.00547 2.02637 A7 2.17589 -0.00753 0.00000 0.00178 0.00176 2.17765 A8 2.02212 0.00328 0.00000 0.00066 0.00058 2.02270 A9 2.06957 0.00346 0.00000 -0.00386 -0.00380 2.06577 A10 1.54265 -0.00095 0.00000 0.06228 0.06191 1.60456 A11 2.11668 0.00183 0.00000 -0.00303 -0.00380 2.11288 A12 2.08586 0.00125 0.00000 -0.00138 -0.00031 2.08555 A13 1.89398 -0.00159 0.00000 0.00072 0.00075 1.89473 A14 1.63045 -0.00984 0.00000 -0.05199 -0.05222 1.57823 A15 2.00962 0.00179 0.00000 -0.00107 -0.00144 2.00818 A16 1.50495 0.00033 0.00000 0.05283 0.05249 1.55744 A17 1.90662 -0.00159 0.00000 -0.00627 -0.00655 1.90007 A18 1.63997 -0.00991 0.00000 -0.03812 -0.03799 1.60198 A19 2.09727 0.00113 0.00000 0.00041 0.00038 2.09765 A20 2.11211 0.00101 0.00000 -0.00347 -0.00306 2.10905 A21 2.01070 0.00204 0.00000 -0.00073 -0.00113 2.00957 A22 2.22032 -0.00819 0.00000 0.00319 0.00325 2.22357 A23 2.03958 0.00450 0.00000 -0.00654 -0.00659 2.03299 A24 2.00653 0.00293 0.00000 0.00145 0.00141 2.00794 A25 1.78184 0.01047 0.00000 -0.02086 -0.02116 1.76068 A26 2.05288 -0.01616 0.00000 -0.03619 -0.03744 2.01544 A27 1.71232 0.00058 0.00000 -0.02985 -0.02969 1.68263 A28 2.11839 -0.00279 0.00000 -0.01064 -0.01287 2.10552 A29 1.98618 -0.00340 0.00000 0.01441 0.01340 1.99958 A30 1.77707 0.01092 0.00000 0.08043 0.08016 1.85723 D1 -1.56161 0.00393 0.00000 0.07954 0.07925 -1.48236 D2 1.38765 -0.00041 0.00000 0.07042 0.07009 1.45773 D3 2.86970 -0.00067 0.00000 0.09205 0.09214 2.96184 D4 -0.46423 -0.00501 0.00000 0.08292 0.08298 -0.38125 D5 0.33612 0.00606 0.00000 0.02744 0.02710 0.36322 D6 -2.99781 0.00172 0.00000 0.01831 0.01794 -2.97987 D7 0.11265 0.00191 0.00000 -0.00914 -0.00951 0.10315 D8 2.47727 -0.00546 0.00000 -0.07452 -0.07396 2.40331 D9 -1.92199 0.00253 0.00000 -0.00954 -0.00977 -1.93175 D10 2.21831 0.00261 0.00000 0.00592 0.00528 2.22359 D11 -1.70026 -0.00475 0.00000 -0.05946 -0.05917 -1.75944 D12 0.18367 0.00324 0.00000 0.00552 0.00502 0.18869 D13 -1.97669 0.00099 0.00000 -0.00821 -0.00850 -1.98519 D14 0.38792 -0.00638 0.00000 -0.07359 -0.07295 0.31497 D15 2.27186 0.00161 0.00000 -0.00861 -0.00876 2.26310 D16 1.38527 -0.01243 0.00000 -0.03370 -0.03421 1.35107 D17 -2.96459 -0.01456 0.00000 0.00634 0.00621 -2.95839 D18 -0.23814 -0.00059 0.00000 -0.00917 -0.00924 -0.24739 D19 -1.55917 -0.00792 0.00000 -0.02482 -0.02530 -1.58447 D20 0.37415 -0.01004 0.00000 0.01522 0.01511 0.38926 D21 3.10060 0.00392 0.00000 -0.00029 -0.00034 3.10026 D22 0.04651 0.00064 0.00000 -0.00387 -0.00386 0.04266 D23 2.15292 0.00176 0.00000 0.01512 0.01543 2.16834 D24 -2.06302 -0.00074 0.00000 -0.00392 -0.00323 -2.06625 D25 -2.09270 -0.00068 0.00000 -0.02439 -0.02486 -2.11756 D26 0.01370 0.00044 0.00000 -0.00540 -0.00557 0.00813 D27 2.08095 -0.00206 0.00000 -0.02444 -0.02423 2.05672 D28 2.13167 0.00182 0.00000 -0.00205 -0.00284 2.12883 D29 -2.04511 0.00294 0.00000 0.01695 0.01644 -2.02867 D30 0.02214 0.00044 0.00000 -0.00210 -0.00222 0.01992 D31 -1.38481 0.01255 0.00000 0.02085 0.02081 -1.36401 D32 1.55003 0.00840 0.00000 0.00935 0.00939 1.55942 D33 2.97675 0.01405 0.00000 -0.00333 -0.00345 2.97330 D34 -0.37159 0.00989 0.00000 -0.01482 -0.01487 -0.38646 D35 0.22718 0.00113 0.00000 0.00813 0.00796 0.23514 D36 -3.12117 -0.00302 0.00000 -0.00337 -0.00345 -3.12462 D37 1.43334 -0.00774 0.00000 -0.04728 -0.04704 1.38630 D38 -0.89342 0.00738 0.00000 0.03646 0.03647 -0.85694 D39 -3.02415 -0.00286 0.00000 -0.08724 -0.08748 -3.11163 D40 -1.50484 -0.00384 0.00000 -0.03515 -0.03494 -1.53979 D41 2.45159 0.01128 0.00000 0.04859 0.04857 2.50016 D42 0.32086 0.00104 0.00000 -0.07511 -0.07539 0.24547 Item Value Threshold Converged? Maximum Force 0.042942 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.152419 0.001800 NO RMS Displacement 0.046394 0.001200 NO Predicted change in Energy= 5.120751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455954 2.828667 0.272798 2 6 0 1.205943 1.629596 0.191278 3 6 0 0.920671 0.499292 0.862262 4 6 0 -1.010164 -0.102373 -0.795212 5 6 0 -0.709148 0.988532 -1.513632 6 6 0 -1.051363 2.337367 -1.220506 7 1 0 -2.064288 2.603877 -0.962470 8 1 0 -0.726189 3.054227 -1.960425 9 1 0 0.019478 0.863635 -2.289799 10 1 0 1.934177 1.585585 -0.593642 11 1 0 0.850865 3.725026 -0.166151 12 1 0 -0.169508 2.961104 1.137463 13 1 0 -0.829296 -1.081777 -1.198532 14 1 0 -1.743517 -0.060052 -0.009197 15 1 0 1.615372 -0.319279 0.889415 16 1 0 0.220857 0.530352 1.678839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416651 0.000000 3 C 2.447328 1.345060 0.000000 4 C 3.446903 2.980606 2.614832 0.000000 5 C 2.816894 2.642964 2.922420 1.340452 0.000000 6 C 2.177920 2.754906 3.406664 2.476873 1.422108 7 H 2.815676 3.602051 4.082757 2.909113 2.179340 8 H 2.536853 3.223745 4.148180 3.376756 2.113530 9 H 3.258644 2.854845 3.298542 2.055997 1.071882 10 H 2.116864 1.071616 2.080116 3.399850 2.861822 11 H 1.073355 2.155147 3.386423 4.302107 3.426039 12 H 1.075355 2.135426 2.706426 3.718444 3.348217 13 H 4.371298 3.664057 3.131938 1.074529 2.097594 14 H 3.641687 3.405058 2.858357 1.075834 2.105415 15 H 3.410869 2.110247 1.073967 3.127052 3.590042 16 H 2.704528 2.095608 1.075873 2.834904 3.356592 6 7 8 9 10 6 C 0.000000 7 H 1.078715 0.000000 8 H 1.080327 1.728941 0.000000 9 H 2.112339 3.021974 2.337349 0.000000 10 H 3.141908 4.142544 3.332049 2.657863 0.000000 11 H 2.579871 3.223231 2.481228 3.659050 2.435881 12 H 2.593595 2.850881 3.148885 4.022588 3.051928 13 H 3.426418 3.894223 4.206856 2.386610 3.888123 14 H 2.773800 2.847480 3.813264 3.026962 4.071257 15 H 4.315207 5.051159 4.998503 3.748808 2.435078 16 H 3.645552 4.061761 4.528916 3.987696 3.035318 11 12 13 14 15 11 H 0.000000 12 H 1.823224 0.000000 13 H 5.195585 4.715621 0.000000 14 H 4.591543 3.594401 1.815004 0.000000 15 H 4.249128 3.742757 3.304138 3.486665 0.000000 16 H 3.742571 2.520719 3.461365 2.656465 1.813763 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 -1.156905 1.178188 -0.244163 2 6 0 -1.322520 -0.056515 0.430360 3 6 0 -1.249418 -1.265733 -0.154134 4 6 0 1.362933 -1.173625 -0.221113 5 6 0 1.319612 0.007149 0.411901 6 6 0 1.016696 1.277901 -0.150080 7 1 0 1.505404 1.610554 -1.052372 8 1 0 1.069547 2.101475 0.547085 9 1 0 1.330870 -0.024196 1.483266 10 1 0 -1.326885 -0.008018 1.500868 11 1 0 -1.395817 2.091193 0.267143 12 1 0 -1.301149 1.181002 -1.309796 13 1 0 1.754106 -2.040630 0.278785 14 1 0 1.370710 -1.223305 -1.295771 15 1 0 -1.546794 -2.153976 0.371219 16 1 0 -1.282375 -1.338289 -1.227053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193015 3.4066977 2.2144923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0284040074 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= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003087 0.001149 -0.003122 Ang= 0.52 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=4724122. 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) = -231.589581943 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.051007181 -0.012895402 -0.032952656 2 6 0.013594634 -0.012541635 0.015410092 3 6 0.019570401 0.024646069 0.017008586 4 6 -0.026361675 0.008498301 -0.020127301 5 6 -0.009043926 -0.018935982 -0.004292534 6 6 0.031470192 0.028421039 0.012141631 7 1 0.004122803 -0.006740504 0.020900351 8 1 0.003045194 -0.003780205 -0.001770751 9 1 0.000901395 -0.001336176 -0.004847150 10 1 0.006590687 0.000116275 0.001078884 11 1 0.000657662 -0.000589152 0.001615564 12 1 0.001813184 0.002779683 0.000213219 13 1 0.011751966 -0.000099986 0.007391024 14 1 0.003820021 0.000827259 0.003026413 15 1 -0.007291470 -0.005612811 -0.011109020 16 1 -0.003633886 -0.002756773 -0.003686353 ------------------------------------------------------------------- Cartesian Forces: Max 0.051007181 RMS 0.014691673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036856001 RMS 0.006795228 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 --- -0.06490 -0.00298 0.00817 0.01886 0.02075 Eigenvalues --- 0.02330 0.03566 0.03984 0.05235 0.05481 Eigenvalues --- 0.05869 0.06360 0.06585 0.06910 0.07362 Eigenvalues --- 0.07638 0.07690 0.08034 0.08622 0.08765 Eigenvalues --- 0.09439 0.12729 0.14358 0.15680 0.15921 Eigenvalues --- 0.18206 0.18923 0.27629 0.36010 0.36027 Eigenvalues --- 0.36029 0.36030 0.36041 0.36042 0.36045 Eigenvalues --- 0.36239 0.36369 0.36894 0.39420 0.41708 Eigenvalues --- 0.45535 0.503981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 A26 R7 D17 D33 1 0.72957 0.21458 -0.20803 0.16899 -0.14993 D41 D20 D38 D34 A1 1 -0.14692 0.14550 -0.14095 -0.13933 -0.13512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05869 -0.11173 -0.05836 -0.06490 2 R2 -0.49006 0.72957 -0.00544 -0.00298 3 R3 0.00180 -0.00312 0.00436 0.00817 4 R4 0.00160 -0.00312 -0.00241 0.01886 5 R5 -0.05867 0.05389 -0.00461 0.02075 6 R6 -0.00117 -0.01819 0.00548 0.02330 7 R7 0.49255 -0.20803 0.00140 0.03566 8 R8 -0.00442 0.00123 0.00072 0.03984 9 R9 -0.00341 -0.00016 0.00415 0.05235 10 R10 -0.06911 0.04121 -0.00159 0.05481 11 R11 -0.00430 0.00158 -0.00012 0.05869 12 R12 -0.00342 0.00042 -0.00523 0.06360 13 R13 0.03676 -0.09321 -0.00102 0.06585 14 R14 -0.00111 -0.01898 0.00017 0.06910 15 R15 0.00250 0.01116 0.00403 0.07362 16 R16 0.00318 0.01076 -0.00388 0.07638 17 A1 0.08666 -0.13512 0.00339 0.07690 18 A2 -0.03071 0.03622 0.00063 0.08034 19 A3 -0.01592 0.02686 -0.00281 0.08622 20 A4 0.04275 0.00925 0.00398 0.08765 21 A5 -0.01152 -0.02700 -0.00069 0.09439 22 A6 -0.01647 0.01843 -0.00291 0.12729 23 A7 0.00571 0.04071 -0.00164 0.14358 24 A8 -0.01448 -0.01049 0.00219 0.15680 25 A9 0.00484 -0.02599 0.00106 0.15921 26 A10 -0.05422 0.06500 0.00945 0.18206 27 A11 0.03186 -0.03205 -0.01157 0.18923 28 A12 0.00593 -0.02533 -0.00050 0.27629 29 A13 -0.03167 0.00893 -0.00038 0.36010 30 A14 -0.04323 0.07531 0.00003 0.36027 31 A15 0.01525 -0.00476 -0.00075 0.36029 32 A16 -0.07573 0.01896 -0.00034 0.36030 33 A17 -0.01422 0.01312 -0.00062 0.36041 34 A18 -0.04420 0.09737 -0.00014 0.36042 35 A19 0.02686 -0.01846 -0.00132 0.36045 36 A20 0.01110 -0.02445 0.00072 0.36239 37 A21 0.01452 -0.00779 -0.00025 0.36369 38 A22 -0.01483 0.04652 0.00279 0.36894 39 A23 0.01522 -0.04284 -0.00365 0.39420 40 A24 -0.00610 -0.00157 -0.00425 0.41708 41 A25 0.15459 -0.12440 -0.01223 0.45535 42 A26 0.05833 0.21458 0.00102 0.50398 43 A27 0.07423 -0.07723 0.000001000.00000 44 A28 -0.00647 0.04997 0.000001000.00000 45 A29 0.01809 0.00851 0.000001000.00000 46 A30 -0.25169 -0.08228 0.000001000.00000 47 D1 0.01351 0.00429 0.000001000.00000 48 D2 -0.00909 0.02542 0.000001000.00000 49 D3 -0.08158 0.06616 0.000001000.00000 50 D4 -0.10418 0.08730 0.000001000.00000 51 D5 0.04535 -0.09698 0.000001000.00000 52 D6 0.02275 -0.07585 0.000001000.00000 53 D7 -0.00145 -0.02553 0.000001000.00000 54 D8 0.15536 0.08534 0.000001000.00000 55 D9 -0.07472 0.01413 0.000001000.00000 56 D10 0.00164 -0.02267 0.000001000.00000 57 D11 0.15844 0.08820 0.000001000.00000 58 D12 -0.07163 0.01699 0.000001000.00000 59 D13 -0.00641 -0.00823 0.000001000.00000 60 D14 0.15039 0.10264 0.000001000.00000 61 D15 -0.07968 0.03143 0.000001000.00000 62 D16 -0.09083 0.12415 0.000001000.00000 63 D17 -0.15588 0.16899 0.000001000.00000 64 D18 -0.01069 0.00196 0.000001000.00000 65 D19 -0.06569 0.10066 0.000001000.00000 66 D20 -0.13074 0.14550 0.000001000.00000 67 D21 0.01445 -0.02153 0.000001000.00000 68 D22 0.00845 -0.00649 0.000001000.00000 69 D23 0.00471 -0.01630 0.000001000.00000 70 D24 -0.00038 0.01713 0.000001000.00000 71 D25 0.00532 -0.00173 0.000001000.00000 72 D26 0.00158 -0.01153 0.000001000.00000 73 D27 -0.00351 0.02190 0.000001000.00000 74 D28 0.01102 -0.02680 0.000001000.00000 75 D29 0.00728 -0.03661 0.000001000.00000 76 D30 0.00219 -0.00318 0.000001000.00000 77 D31 0.11101 -0.12670 0.000001000.00000 78 D32 0.07780 -0.11610 0.000001000.00000 79 D33 0.16892 -0.14993 0.000001000.00000 80 D34 0.13571 -0.13933 0.000001000.00000 81 D35 0.01438 -0.00207 0.000001000.00000 82 D36 -0.01884 0.00854 0.000001000.00000 83 D37 -0.00481 0.07473 0.000001000.00000 84 D38 -0.22054 -0.14095 0.000001000.00000 85 D39 0.16387 -0.07410 0.000001000.00000 86 D40 0.02570 0.06877 0.000001000.00000 87 D41 -0.19003 -0.14692 0.000001000.00000 88 D42 0.19438 -0.08006 0.000001000.00000 RFO step: Lambda0=3.432478523D-02 Lambda=-1.01400426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03939631 RMS(Int)= 0.00126495 Iteration 2 RMS(Cart)= 0.00176155 RMS(Int)= 0.00035297 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00035297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67708 0.00878 0.00000 -0.03104 -0.03111 2.64597 R2 4.11567 -0.03686 0.00000 0.20959 0.20950 4.32517 R3 2.02835 -0.00091 0.00000 -0.00250 -0.00250 2.02585 R4 2.03213 -0.00054 0.00000 -0.00174 -0.00174 2.03038 R5 2.54180 -0.01427 0.00000 0.00543 0.00552 2.54732 R6 2.02506 0.00368 0.00000 0.00158 0.00158 2.02664 R7 4.94132 0.01316 0.00000 -0.16784 -0.16774 4.77358 R8 2.02950 -0.00072 0.00000 -0.00079 -0.00079 2.02871 R9 2.03311 -0.00051 0.00000 -0.00119 -0.00119 2.03191 R10 2.53309 -0.01015 0.00000 0.00780 0.00772 2.54080 R11 2.03057 -0.00070 0.00000 -0.00090 -0.00090 2.02967 R12 2.03303 -0.00036 0.00000 -0.00051 -0.00051 2.03252 R13 2.68739 0.00762 0.00000 -0.02678 -0.02675 2.66064 R14 2.02556 0.00428 0.00000 0.00227 0.00227 2.02783 R15 2.03848 -0.00054 0.00000 -0.00178 -0.00178 2.03669 R16 2.04152 -0.00038 0.00000 -0.00384 -0.00384 2.03769 A1 1.70723 0.00972 0.00000 -0.01182 -0.01157 1.69565 A2 2.08119 -0.00174 0.00000 0.01830 0.01765 2.09884 A3 2.04703 -0.00089 0.00000 0.01507 0.01386 2.06088 A4 1.73414 -0.00203 0.00000 -0.02128 -0.02117 1.71297 A5 1.74828 -0.00269 0.00000 -0.04499 -0.04488 1.70340 A6 2.02637 -0.00010 0.00000 0.00773 0.00619 2.03256 A7 2.17765 -0.00924 0.00000 -0.01264 -0.01276 2.16488 A8 2.02270 0.00482 0.00000 0.01168 0.01166 2.03436 A9 2.06577 0.00368 0.00000 -0.00213 -0.00212 2.06364 A10 1.60456 -0.00043 0.00000 0.06007 0.06037 1.66493 A11 2.11288 0.00186 0.00000 -0.00425 -0.00437 2.10851 A12 2.08555 0.00099 0.00000 -0.00502 -0.00451 2.08104 A13 1.89473 -0.00270 0.00000 -0.01723 -0.01760 1.87713 A14 1.57823 -0.00805 0.00000 -0.03303 -0.03306 1.54517 A15 2.00818 0.00167 0.00000 0.00369 0.00319 2.01136 A16 1.55744 0.00104 0.00000 0.04681 0.04691 1.60435 A17 1.90007 -0.00285 0.00000 -0.02348 -0.02379 1.87628 A18 1.60198 -0.00816 0.00000 -0.01620 -0.01602 1.58596 A19 2.09765 0.00104 0.00000 -0.00173 -0.00148 2.09618 A20 2.10905 0.00090 0.00000 -0.00548 -0.00543 2.10362 A21 2.00957 0.00186 0.00000 0.00345 0.00310 2.01266 A22 2.22357 -0.00988 0.00000 -0.01010 -0.01011 2.21346 A23 2.03299 0.00529 0.00000 -0.00295 -0.00314 2.02985 A24 2.00794 0.00386 0.00000 0.00830 0.00817 2.01611 A25 1.76068 0.00856 0.00000 -0.02459 -0.02452 1.73615 A26 2.01544 -0.01570 0.00000 -0.02762 -0.02777 1.98767 A27 1.68263 0.00173 0.00000 -0.02739 -0.02716 1.65547 A28 2.10552 -0.00054 0.00000 0.01499 0.01387 2.11938 A29 1.99958 -0.00205 0.00000 0.01188 0.01080 2.01038 A30 1.85723 0.00709 0.00000 0.03793 0.03707 1.89430 D1 -1.48236 0.00280 0.00000 0.06138 0.06140 -1.42097 D2 1.45773 -0.00095 0.00000 0.04341 0.04340 1.50114 D3 2.96184 -0.00029 0.00000 0.08845 0.08872 3.05056 D4 -0.38125 -0.00404 0.00000 0.07048 0.07073 -0.31052 D5 0.36322 0.00501 0.00000 0.00667 0.00637 0.36958 D6 -2.97987 0.00125 0.00000 -0.01129 -0.01163 -2.99150 D7 0.10315 0.00138 0.00000 -0.00213 -0.00224 0.10091 D8 2.40331 -0.00311 0.00000 -0.02144 -0.02124 2.38207 D9 -1.93175 0.00115 0.00000 -0.00163 -0.00173 -1.93348 D10 2.22359 0.00172 0.00000 0.00818 0.00782 2.23141 D11 -1.75944 -0.00277 0.00000 -0.01114 -0.01117 -1.77061 D12 0.18869 0.00149 0.00000 0.00867 0.00834 0.19703 D13 -1.98519 0.00025 0.00000 -0.00287 -0.00293 -1.98812 D14 0.31497 -0.00424 0.00000 -0.02218 -0.02192 0.29305 D15 2.26310 0.00001 0.00000 -0.00237 -0.00242 2.26068 D16 1.35107 -0.01012 0.00000 -0.02212 -0.02214 1.32893 D17 -2.95839 -0.01312 0.00000 -0.00391 -0.00374 -2.96212 D18 -0.24739 -0.00067 0.00000 -0.01792 -0.01783 -0.26522 D19 -1.58447 -0.00636 0.00000 -0.00516 -0.00529 -1.58976 D20 0.38926 -0.00935 0.00000 0.01305 0.01311 0.40237 D21 3.10026 0.00310 0.00000 -0.00096 -0.00098 3.09928 D22 0.04266 0.00058 0.00000 0.00180 0.00198 0.04463 D23 2.16834 0.00154 0.00000 0.01376 0.01369 2.18203 D24 -2.06625 -0.00032 0.00000 0.00601 0.00627 -2.05998 D25 -2.11756 -0.00054 0.00000 -0.01463 -0.01442 -2.13199 D26 0.00813 0.00042 0.00000 -0.00266 -0.00271 0.00542 D27 2.05672 -0.00144 0.00000 -0.01042 -0.01013 2.04659 D28 2.12883 0.00121 0.00000 -0.00299 -0.00326 2.12557 D29 -2.02867 0.00218 0.00000 0.00898 0.00845 -2.02021 D30 0.01992 0.00031 0.00000 0.00122 0.00103 0.02096 D31 -1.36401 0.01018 0.00000 0.00785 0.00765 -1.35636 D32 1.55942 0.00659 0.00000 -0.01844 -0.01853 1.54089 D33 2.97330 0.01266 0.00000 0.00683 0.00664 2.97994 D34 -0.38646 0.00908 0.00000 -0.01946 -0.01954 -0.40600 D35 0.23514 0.00130 0.00000 0.01690 0.01672 0.25186 D36 -3.12462 -0.00229 0.00000 -0.00939 -0.00946 -3.13408 D37 1.38630 -0.00685 0.00000 -0.03925 -0.03954 1.34676 D38 -0.85694 0.00718 0.00000 0.01011 0.01037 -0.84657 D39 -3.11163 -0.00112 0.00000 -0.07946 -0.07989 3.09167 D40 -1.53979 -0.00349 0.00000 -0.01212 -0.01236 -1.55215 D41 2.50016 0.01054 0.00000 0.03723 0.03756 2.53771 D42 0.24547 0.00223 0.00000 -0.05233 -0.05271 0.19276 Item Value Threshold Converged? Maximum Force 0.036856 0.000450 NO RMS Force 0.006795 0.000300 NO Maximum Displacement 0.109280 0.001800 NO RMS Displacement 0.040230 0.001200 NO Predicted change in Energy= 7.194739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501797 2.833232 0.304399 2 6 0 1.230819 1.641772 0.207076 3 6 0 0.888157 0.494769 0.826771 4 6 0 -0.981029 -0.088174 -0.769268 5 6 0 -0.726657 0.989377 -1.532127 6 6 0 -1.090140 2.321797 -1.258512 7 1 0 -2.093046 2.580983 -0.960865 8 1 0 -0.747769 3.047922 -1.978407 9 1 0 -0.002074 0.858935 -2.312814 10 1 0 1.983482 1.601076 -0.555812 11 1 0 0.873539 3.732244 -0.145979 12 1 0 -0.157481 2.955601 1.143914 13 1 0 -0.786691 -1.074291 -1.147944 14 1 0 -1.700628 -0.035331 0.028367 15 1 0 1.563650 -0.339223 0.852680 16 1 0 0.163914 0.523091 1.621011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400186 0.000000 3 C 2.427047 1.347982 0.000000 4 C 3.447629 2.972916 2.526068 0.000000 5 C 2.877800 2.698547 2.901148 1.344535 0.000000 6 C 2.288781 2.827937 3.405891 2.461549 1.407952 7 H 2.897884 3.646132 4.054072 2.897877 2.174068 8 H 2.611266 3.266252 4.130843 3.369202 2.106471 9 H 3.316857 2.912508 3.283614 2.058616 1.073083 10 H 2.110346 1.072453 2.082112 3.418692 2.944863 11 H 1.072033 2.149970 3.380489 4.292261 3.464875 12 H 1.074433 2.128659 2.692515 3.688233 3.369153 13 H 4.363283 3.644643 3.027634 1.074053 2.099982 14 H 3.627054 3.382009 2.760482 1.075563 2.105656 15 H 3.390076 2.109958 1.073548 3.028057 3.563424 16 H 2.680370 2.094981 1.075243 2.719921 3.309504 6 7 8 9 10 6 C 0.000000 7 H 1.077772 0.000000 8 H 1.078297 1.750198 0.000000 9 H 2.106040 3.027438 2.336569 0.000000 10 H 3.234251 4.212169 3.402480 2.753228 0.000000 11 H 2.661414 3.284824 2.540616 3.703752 2.437584 12 H 2.653904 2.883893 3.178969 4.045878 3.050824 13 H 3.411410 3.886205 4.205213 2.389541 3.896417 14 H 2.754052 2.824477 3.800201 3.027527 4.073298 15 H 4.310540 5.018762 4.983017 3.729266 2.434105 16 H 3.619343 3.999358 4.490183 3.951622 3.035035 11 12 13 14 15 11 H 0.000000 12 H 1.824828 0.000000 13 H 5.182960 4.678520 0.000000 14 H 4.566328 3.545620 1.816157 0.000000 15 H 4.248579 3.728670 3.172842 3.380436 0.000000 16 H 3.731553 2.499605 3.335025 2.514928 1.814712 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 -1.210552 1.166760 -0.244026 2 6 0 -1.355222 -0.052745 0.428581 3 6 0 -1.201832 -1.258603 -0.154029 4 6 0 1.321971 -1.172419 -0.217325 5 6 0 1.342471 0.013852 0.415222 6 6 0 1.073651 1.275612 -0.148716 7 1 0 1.534502 1.588589 -1.071350 8 1 0 1.096765 2.102003 0.543576 9 1 0 1.357690 -0.019349 1.487683 10 1 0 -1.395490 -0.007985 1.499343 11 1 0 -1.427635 2.089165 0.257271 12 1 0 -1.308353 1.168899 -1.313996 13 1 0 1.687754 -2.052940 0.277119 14 1 0 1.312923 -1.218536 -1.291861 15 1 0 -1.482243 -2.157794 0.361072 16 1 0 -1.198839 -1.326793 -1.227103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467232 3.3667095 2.2046894 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 223.8181591650 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000776 0.001011 -0.000120 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724133. 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) = -231.582786810 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 -0.038531927 -0.010850575 -0.025356889 2 6 0.010103757 -0.002037488 0.007806976 3 6 0.010449612 0.010723723 0.015614917 4 6 -0.019941343 0.001573750 -0.009279621 5 6 -0.005545989 -0.006488506 -0.004556514 6 6 0.024537636 0.019383521 0.002706311 7 1 0.005464224 -0.005251902 0.020104106 8 1 0.001238962 -0.002091692 -0.001366636 9 1 0.000994356 -0.000760490 -0.003647343 10 1 0.005743605 0.000381842 0.001433894 11 1 0.000414053 -0.000234147 0.000741850 12 1 0.000793968 0.002478947 -0.000255689 13 1 0.010425645 0.000022720 0.006607766 14 1 0.002388653 0.000387473 0.001660030 15 1 -0.006496198 -0.004975753 -0.009865519 16 1 -0.002039013 -0.002261422 -0.002347640 ------------------------------------------------------------------- Cartesian Forces: Max 0.038531927 RMS 0.010520553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028821011 RMS 0.005203939 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 --- -0.06442 -0.01478 0.00724 0.01873 0.02027 Eigenvalues --- 0.02305 0.03652 0.04050 0.05309 0.05618 Eigenvalues --- 0.05892 0.06106 0.06601 0.06856 0.07370 Eigenvalues --- 0.07571 0.07806 0.07911 0.08540 0.08968 Eigenvalues --- 0.09331 0.12757 0.14384 0.15617 0.15847 Eigenvalues --- 0.18253 0.19039 0.27662 0.36010 0.36027 Eigenvalues --- 0.36029 0.36030 0.36041 0.36042 0.36046 Eigenvalues --- 0.36238 0.36369 0.36892 0.39481 0.41756 Eigenvalues --- 0.45442 0.503961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A26 D17 A1 1 0.74100 -0.25948 0.18388 0.14696 -0.13651 D33 D20 A25 D34 D31 1 -0.12956 0.12853 -0.12750 -0.12505 -0.12184 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05635 -0.12036 -0.04340 -0.06442 2 R2 -0.48882 0.74100 -0.01537 -0.01478 3 R3 0.00130 -0.00240 0.00402 0.00724 4 R4 0.00127 -0.00355 0.00313 0.01873 5 R5 -0.06258 0.08342 -0.00439 0.02027 6 R6 -0.00120 -0.01683 0.00410 0.02305 7 R7 0.49790 -0.25948 0.00157 0.03652 8 R8 -0.00494 0.00124 0.00237 0.04050 9 R9 -0.00388 -0.00067 0.00137 0.05309 10 R10 -0.07256 0.06458 -0.00130 0.05618 11 R11 -0.00481 0.00152 0.00057 0.05892 12 R12 -0.00379 -0.00015 -0.00538 0.06106 13 R13 0.03680 -0.10581 0.00045 0.06601 14 R14 -0.00103 -0.01745 -0.00076 0.06856 15 R15 0.00230 0.00938 -0.00405 0.07370 16 R16 0.00283 0.01092 -0.00224 0.07571 17 A1 0.09872 -0.13651 -0.00051 0.07806 18 A2 -0.02680 0.03894 0.00047 0.07911 19 A3 -0.01206 0.02246 -0.00204 0.08540 20 A4 0.03659 0.01022 -0.00484 0.08968 21 A5 -0.02328 -0.04052 -0.00185 0.09331 22 A6 -0.01241 0.01407 -0.00056 0.12757 23 A7 0.00370 0.03544 -0.00201 0.14384 24 A8 -0.01412 -0.00958 0.00122 0.15617 25 A9 0.00481 -0.02216 0.00185 0.15847 26 A10 -0.04548 0.07420 0.00455 0.18253 27 A11 0.03411 -0.02866 -0.00623 0.19039 28 A12 0.00787 -0.02597 -0.00407 0.27662 29 A13 -0.03345 -0.00836 -0.00056 0.36010 30 A14 -0.05791 0.07458 -0.00001 0.36027 31 A15 0.01569 -0.00566 -0.00069 0.36029 32 A16 -0.06887 0.02921 -0.00021 0.36030 33 A17 -0.01791 -0.00583 -0.00043 0.36041 34 A18 -0.05525 0.09996 -0.00007 0.36042 35 A19 0.02819 -0.01496 -0.00056 0.36046 36 A20 0.01316 -0.02787 0.00092 0.36238 37 A21 0.01542 -0.00671 -0.00023 0.36369 38 A22 -0.01485 0.04362 0.00326 0.36892 39 A23 0.01378 -0.03868 0.00067 0.39481 40 A24 -0.00704 -0.00369 -0.00155 0.41756 41 A25 0.15871 -0.12750 0.00225 0.45442 42 A26 0.05680 0.18388 0.00100 0.50396 43 A27 0.06800 -0.07047 0.000001000.00000 44 A28 -0.00222 0.06140 0.000001000.00000 45 A29 0.01618 0.01467 0.000001000.00000 46 A30 -0.22885 -0.07560 0.000001000.00000 47 D1 0.02870 0.01227 0.000001000.00000 48 D2 -0.00080 0.02882 0.000001000.00000 49 D3 -0.06986 0.07570 0.000001000.00000 50 D4 -0.09936 0.09225 0.000001000.00000 51 D5 0.05543 -0.10762 0.000001000.00000 52 D6 0.02593 -0.09107 0.000001000.00000 53 D7 0.00085 -0.01988 0.000001000.00000 54 D8 0.14770 0.07449 0.000001000.00000 55 D9 -0.05968 0.00389 0.000001000.00000 56 D10 0.00617 -0.01083 0.000001000.00000 57 D11 0.15303 0.08354 0.000001000.00000 58 D12 -0.05436 0.01294 0.000001000.00000 59 D13 -0.00378 -0.00341 0.000001000.00000 60 D14 0.14307 0.09096 0.000001000.00000 61 D15 -0.06431 0.02036 0.000001000.00000 62 D16 -0.10882 0.11617 0.000001000.00000 63 D17 -0.16868 0.14696 0.000001000.00000 64 D18 -0.01745 -0.00858 0.000001000.00000 65 D19 -0.07666 0.09774 0.000001000.00000 66 D20 -0.13652 0.12853 0.000001000.00000 67 D21 0.01471 -0.02701 0.000001000.00000 68 D22 0.00921 -0.00681 0.000001000.00000 69 D23 0.00801 -0.01276 0.000001000.00000 70 D24 0.00126 0.01521 0.000001000.00000 71 D25 0.00330 -0.00588 0.000001000.00000 72 D26 0.00211 -0.01182 0.000001000.00000 73 D27 -0.00464 0.01614 0.000001000.00000 74 D28 0.01061 -0.02416 0.000001000.00000 75 D29 0.00942 -0.03011 0.000001000.00000 76 D30 0.00267 -0.00215 0.000001000.00000 77 D31 0.12461 -0.12184 0.000001000.00000 78 D32 0.08307 -0.11733 0.000001000.00000 79 D33 0.18222 -0.12956 0.000001000.00000 80 D34 0.14067 -0.12505 0.000001000.00000 81 D35 0.02040 0.01006 0.000001000.00000 82 D36 -0.02114 0.01457 0.000001000.00000 83 D37 -0.01985 0.06065 0.000001000.00000 84 D38 -0.23279 -0.11362 0.000001000.00000 85 D39 0.14174 -0.08016 0.000001000.00000 86 D40 0.01888 0.06047 0.000001000.00000 87 D41 -0.19406 -0.11380 0.000001000.00000 88 D42 0.18047 -0.08034 0.000001000.00000 RFO step: Lambda0=2.183235174D-02 Lambda=-2.53248961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04173242 RMS(Int)= 0.00104542 Iteration 2 RMS(Cart)= 0.00114853 RMS(Int)= 0.00045918 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00045918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64597 0.00570 0.00000 -0.03381 -0.03383 2.61214 R2 4.32517 -0.02882 0.00000 0.18308 0.18315 4.50832 R3 2.02585 -0.00036 0.00000 -0.00132 -0.00132 2.02453 R4 2.03038 -0.00040 0.00000 -0.00175 -0.00175 2.02864 R5 2.54732 -0.00199 0.00000 0.03025 0.03021 2.57753 R6 2.02664 0.00300 0.00000 0.00199 0.00199 2.02864 R7 4.77358 0.00534 0.00000 -0.18404 -0.18411 4.58946 R8 2.02871 -0.00046 0.00000 -0.00059 -0.00059 2.02812 R9 2.03191 -0.00042 0.00000 -0.00138 -0.00138 2.03054 R10 2.54080 -0.00004 0.00000 0.02715 0.02718 2.56798 R11 2.02967 -0.00046 0.00000 -0.00073 -0.00073 2.02893 R12 2.03252 -0.00035 0.00000 -0.00088 -0.00088 2.03164 R13 2.66064 0.00333 0.00000 -0.03307 -0.03303 2.62762 R14 2.02783 0.00342 0.00000 0.00266 0.00266 2.03049 R15 2.03669 -0.00080 0.00000 -0.00289 -0.00289 2.03381 R16 2.03769 -0.00010 0.00000 -0.00294 -0.00294 2.03475 A1 1.69565 0.00736 0.00000 -0.00979 -0.00933 1.68632 A2 2.09884 -0.00090 0.00000 0.02023 0.01958 2.11843 A3 2.06088 -0.00029 0.00000 0.01026 0.00901 2.06989 A4 1.71297 -0.00179 0.00000 -0.01493 -0.01489 1.69809 A5 1.70340 -0.00259 0.00000 -0.05191 -0.05198 1.65142 A6 2.03256 -0.00023 0.00000 0.00347 0.00203 2.03459 A7 2.16488 -0.00718 0.00000 -0.01350 -0.01364 2.15125 A8 2.03436 0.00334 0.00000 0.00921 0.00919 2.04355 A9 2.06364 0.00322 0.00000 0.00065 0.00063 2.06427 A10 1.66493 -0.00045 0.00000 0.05607 0.05603 1.72097 A11 2.10851 0.00213 0.00000 -0.00004 0.00038 2.10890 A12 2.08104 0.00094 0.00000 -0.00318 -0.00289 2.07815 A13 1.87713 -0.00329 0.00000 -0.03258 -0.03281 1.84433 A14 1.54517 -0.00568 0.00000 -0.02478 -0.02477 1.52040 A15 2.01136 0.00085 0.00000 0.00228 0.00160 2.01296 A16 1.60435 0.00188 0.00000 0.04868 0.04882 1.65317 A17 1.87628 -0.00384 0.00000 -0.03958 -0.03979 1.83649 A18 1.58596 -0.00605 0.00000 -0.00829 -0.00824 1.57772 A19 2.09618 0.00114 0.00000 0.00079 0.00130 2.09748 A20 2.10362 0.00073 0.00000 -0.00559 -0.00568 2.09793 A21 2.01266 0.00123 0.00000 0.00341 0.00300 2.01566 A22 2.21346 -0.00745 0.00000 -0.00777 -0.00771 2.20575 A23 2.02985 0.00460 0.00000 -0.00065 -0.00082 2.02903 A24 2.01611 0.00221 0.00000 0.00329 0.00312 2.01923 A25 1.73615 0.00644 0.00000 -0.02369 -0.02353 1.71262 A26 1.98767 -0.01488 0.00000 -0.05437 -0.05447 1.93320 A27 1.65547 0.00200 0.00000 -0.01420 -0.01395 1.64152 A28 2.11938 0.00030 0.00000 0.01745 0.01501 2.13440 A29 2.01038 -0.00074 0.00000 0.01754 0.01653 2.02691 A30 1.89430 0.00544 0.00000 0.03544 0.03416 1.92846 D1 -1.42097 0.00228 0.00000 0.05597 0.05601 -1.36496 D2 1.50114 -0.00053 0.00000 0.03685 0.03687 1.53800 D3 3.05056 0.00000 0.00000 0.07440 0.07459 3.12515 D4 -0.31052 -0.00281 0.00000 0.05528 0.05545 -0.25507 D5 0.36958 0.00343 0.00000 -0.00734 -0.00751 0.36207 D6 -2.99150 0.00063 0.00000 -0.02646 -0.02665 -3.01815 D7 0.10091 0.00106 0.00000 0.00309 0.00276 0.10367 D8 2.38207 -0.00282 0.00000 -0.02505 -0.02441 2.35766 D9 -1.93348 0.00022 0.00000 -0.00748 -0.00732 -1.94080 D10 2.23141 0.00153 0.00000 0.01812 0.01740 2.24881 D11 -1.77061 -0.00235 0.00000 -0.01003 -0.00977 -1.78038 D12 0.19703 0.00068 0.00000 0.00754 0.00732 0.20434 D13 -1.98812 0.00028 0.00000 0.00615 0.00570 -1.98242 D14 0.29305 -0.00360 0.00000 -0.02199 -0.02147 0.27157 D15 2.26068 -0.00057 0.00000 -0.00442 -0.00438 2.25630 D16 1.32893 -0.00762 0.00000 -0.02347 -0.02355 1.30539 D17 -2.96212 -0.01117 0.00000 -0.02428 -0.02410 -2.98622 D18 -0.26522 -0.00094 0.00000 -0.02612 -0.02602 -0.29123 D19 -1.58976 -0.00476 0.00000 -0.00501 -0.00516 -1.59492 D20 0.40237 -0.00830 0.00000 -0.00582 -0.00571 0.39666 D21 3.09928 0.00193 0.00000 -0.00766 -0.00763 3.09165 D22 0.04463 0.00041 0.00000 0.00321 0.00341 0.04805 D23 2.18203 0.00146 0.00000 0.01378 0.01342 2.19545 D24 -2.05998 -0.00010 0.00000 0.00739 0.00743 -2.05255 D25 -2.13199 -0.00064 0.00000 -0.01111 -0.01048 -2.14247 D26 0.00542 0.00041 0.00000 -0.00054 -0.00048 0.00494 D27 2.04659 -0.00115 0.00000 -0.00693 -0.00646 2.04013 D28 2.12557 0.00081 0.00000 -0.00099 -0.00106 2.12451 D29 -2.02021 0.00186 0.00000 0.00957 0.00894 -2.01127 D30 0.02096 0.00030 0.00000 0.00318 0.00296 0.02392 D31 -1.35636 0.00749 0.00000 0.00793 0.00795 -1.34841 D32 1.54089 0.00478 0.00000 -0.01747 -0.01737 1.52352 D33 2.97994 0.01055 0.00000 0.02367 0.02351 3.00344 D34 -0.40600 0.00784 0.00000 -0.00173 -0.00181 -0.40782 D35 0.25186 0.00161 0.00000 0.02677 0.02666 0.27852 D36 -3.13408 -0.00109 0.00000 0.00138 0.00134 -3.13274 D37 1.34676 -0.00586 0.00000 -0.04442 -0.04455 1.30221 D38 -0.84657 0.00823 0.00000 0.03770 0.03827 -0.80829 D39 3.09167 -0.00052 0.00000 -0.06811 -0.06854 3.02313 D40 -1.55215 -0.00348 0.00000 -0.01874 -0.01889 -1.57103 D41 2.53771 0.01061 0.00000 0.06339 0.06394 2.60165 D42 0.19276 0.00186 0.00000 -0.04242 -0.04288 0.14989 Item Value Threshold Converged? Maximum Force 0.028821 0.000450 NO RMS Force 0.005204 0.000300 NO Maximum Displacement 0.125534 0.001800 NO RMS Displacement 0.041838 0.001200 NO Predicted change in Energy= 1.151908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541435 2.836280 0.328291 2 6 0 1.252273 1.655843 0.218841 3 6 0 0.851927 0.485551 0.793776 4 6 0 -0.949075 -0.073639 -0.736580 5 6 0 -0.740251 0.994634 -1.550115 6 6 0 -1.120396 2.308543 -1.300011 7 1 0 -2.101906 2.564569 -0.940303 8 1 0 -0.773157 3.045016 -2.004570 9 1 0 -0.021178 0.859462 -2.336999 10 1 0 2.027212 1.618897 -0.523132 11 1 0 0.891717 3.742298 -0.123585 12 1 0 -0.158612 2.941572 1.135304 13 1 0 -0.728010 -1.066063 -1.081515 14 1 0 -1.661042 -0.010844 0.066535 15 1 0 1.498631 -0.370877 0.805727 16 1 0 0.110277 0.512538 1.570825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382282 0.000000 3 C 2.416404 1.363968 0.000000 4 C 3.438488 2.958018 2.428640 0.000000 5 C 2.926224 2.745279 2.878892 1.358916 0.000000 6 C 2.385698 2.891797 3.405482 2.453894 1.390475 7 H 2.944555 3.663321 4.006804 2.886288 2.165795 8 H 2.685882 3.312964 4.125834 3.371165 2.100400 9 H 3.365726 2.964493 3.271678 2.071959 1.074488 10 H 2.101066 1.073508 2.097621 3.430528 3.017159 11 H 1.071335 2.144890 3.383716 4.280847 3.499710 12 H 1.073509 2.117452 2.677662 3.635970 3.367543 13 H 4.339046 3.608492 2.901796 1.073664 2.113340 14 H 3.609091 3.359829 2.662762 1.075097 2.114805 15 H 3.380833 2.124317 1.073237 2.908321 3.525224 16 H 2.670125 2.106932 1.074514 2.605753 3.270486 6 7 8 9 10 6 C 0.000000 7 H 1.076243 0.000000 8 H 1.076741 1.768917 0.000000 9 H 2.093672 3.031101 2.335087 0.000000 10 H 3.314602 4.256517 3.474269 2.839499 0.000000 11 H 2.736464 3.319014 2.606936 3.747442 2.440865 12 H 2.693792 2.868216 3.201121 4.051044 3.045933 13 H 3.404361 3.884458 4.213673 2.404891 3.887421 14 H 2.745780 2.800149 3.796854 3.037032 4.075166 15 H 4.297992 4.962795 4.972638 3.701390 2.450401 16 H 3.603040 3.925602 4.469604 3.925396 3.046856 11 12 13 14 15 11 H 0.000000 12 H 1.824597 0.000000 13 H 5.163475 4.615153 0.000000 14 H 4.542995 3.480851 1.817155 0.000000 15 H 4.260303 3.718521 3.000482 3.264899 0.000000 16 H 3.730017 2.482376 3.198376 2.382097 1.814753 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 -1.246507 1.164326 -0.245966 2 6 0 -1.383233 -0.034439 0.428550 3 6 0 -1.161348 -1.248736 -0.151675 4 6 0 1.265597 -1.183342 -0.214564 5 6 0 1.361571 0.015505 0.418055 6 6 0 1.134917 1.266107 -0.145896 7 1 0 1.545117 1.549632 -1.099652 8 1 0 1.146896 2.101740 0.533034 9 1 0 1.383912 -0.014158 1.491902 10 1 0 -1.455456 0.012249 1.498607 11 1 0 -1.443020 2.100920 0.235628 12 1 0 -1.287773 1.157928 -1.318662 13 1 0 1.584722 -2.081461 0.279700 14 1 0 1.246426 -1.228126 -1.288556 15 1 0 -1.413707 -2.157449 0.360568 16 1 0 -1.133096 -1.317799 -1.223595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4583266 3.3467800 2.1999542 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 223.6747427117 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002137 0.000606 0.003601 Ang= 0.48 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=4724177. 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) = -231.581999576 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 -0.023287958 -0.009266087 -0.014975332 2 6 0.005245408 0.002505438 0.005052711 3 6 -0.001418768 0.002322609 0.004654398 4 6 -0.006648455 0.000907801 0.001675924 5 6 -0.003849847 0.001634435 -0.003467416 6 6 0.013921088 0.009268245 -0.007337108 7 1 0.006513436 -0.003778867 0.019140022 8 1 0.000041391 -0.000981832 -0.000968686 9 1 0.001424275 -0.000967745 -0.001654382 10 1 0.004536508 -0.000284937 0.001899377 11 1 0.000507345 -0.000360993 -0.000176636 12 1 -0.000648999 0.002314929 -0.000729512 13 1 0.007473075 0.000534063 0.004632463 14 1 0.000225761 -0.000029114 -0.000225922 15 1 -0.004570493 -0.003029366 -0.007483102 16 1 0.000536234 -0.000788580 -0.000036797 ------------------------------------------------------------------- Cartesian Forces: Max 0.023287958 RMS 0.006419441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018101173 RMS 0.003783161 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08127 -0.00937 0.00717 0.01873 0.02029 Eigenvalues --- 0.02312 0.03735 0.04118 0.05309 0.05576 Eigenvalues --- 0.05845 0.06106 0.06515 0.06939 0.07227 Eigenvalues --- 0.07694 0.07880 0.07947 0.08462 0.08882 Eigenvalues --- 0.09502 0.12725 0.14444 0.15540 0.15764 Eigenvalues --- 0.18320 0.19138 0.27566 0.36010 0.36027 Eigenvalues --- 0.36028 0.36030 0.36041 0.36042 0.36046 Eigenvalues --- 0.36237 0.36369 0.36887 0.39522 0.41783 Eigenvalues --- 0.45384 0.503721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 A26 A1 1 0.73389 -0.34333 -0.13604 0.13598 -0.13345 A25 D17 R13 D34 D20 1 -0.12945 0.12821 -0.12515 -0.11625 0.11561 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05009 -0.13604 -0.02251 -0.08127 2 R2 -0.47356 0.73389 -0.02260 -0.00937 3 R3 0.00153 -0.00180 0.00503 0.00717 4 R4 0.00134 -0.00211 0.00359 0.01873 5 R5 -0.07355 0.09269 -0.00443 0.02029 6 R6 -0.00081 -0.01672 0.00411 0.02312 7 R7 0.48072 -0.34333 0.00155 0.03735 8 R8 -0.00498 0.00047 0.00246 0.04118 9 R9 -0.00404 -0.00165 0.00001 0.05309 10 R10 -0.05590 0.07752 -0.00382 0.05576 11 R11 -0.00488 0.00061 -0.00128 0.05845 12 R12 -0.00390 -0.00082 -0.00187 0.06106 13 R13 0.04471 -0.12515 0.00086 0.06515 14 R14 -0.00058 -0.01699 0.00076 0.06939 15 R15 0.00216 0.00900 -0.00289 0.07227 16 R16 0.00263 0.00992 0.00123 0.07694 17 A1 0.11310 -0.13345 0.00051 0.07880 18 A2 -0.03112 0.03684 -0.00054 0.07947 19 A3 -0.00174 0.01858 -0.00162 0.08462 20 A4 0.02662 0.01695 -0.00355 0.08882 21 A5 -0.02760 -0.05585 -0.00312 0.09502 22 A6 -0.00959 0.00839 0.00195 0.12725 23 A7 0.00824 0.02942 -0.00293 0.14444 24 A8 -0.01718 -0.00224 0.00101 0.15540 25 A9 0.00313 -0.02448 0.00114 0.15764 26 A10 -0.05382 0.08688 0.00151 0.18320 27 A11 0.03747 -0.02949 -0.00120 0.19138 28 A12 0.00972 -0.03080 -0.00714 0.27566 29 A13 -0.03292 -0.01946 -0.00018 0.36010 30 A14 -0.05743 0.08315 0.00002 0.36027 31 A15 0.01392 -0.00445 -0.00060 0.36028 32 A16 -0.03179 0.04568 0.00009 0.36030 33 A17 -0.03518 -0.01961 -0.00048 0.36041 34 A18 -0.07000 0.10483 -0.00004 0.36042 35 A19 0.02371 -0.01556 -0.00016 0.36046 36 A20 0.01274 -0.03251 0.00066 0.36237 37 A21 0.01804 -0.00478 -0.00017 0.36369 38 A22 -0.01507 0.03928 0.00322 0.36887 39 A23 -0.00906 -0.04081 0.00095 0.39522 40 A24 -0.00179 0.00095 -0.00264 0.41783 41 A25 0.15931 -0.12945 0.00366 0.45384 42 A26 0.05477 0.13598 0.00027 0.50372 43 A27 -0.06245 -0.05346 0.000001000.00000 44 A28 0.03191 0.07105 0.000001000.00000 45 A29 0.06158 0.01954 0.000001000.00000 46 A30 -0.20190 -0.06506 0.000001000.00000 47 D1 0.01926 0.02569 0.000001000.00000 48 D2 -0.00881 0.03522 0.000001000.00000 49 D3 -0.07836 0.08284 0.000001000.00000 50 D4 -0.10643 0.09237 0.000001000.00000 51 D5 0.05145 -0.11123 0.000001000.00000 52 D6 0.02338 -0.10170 0.000001000.00000 53 D7 0.00584 -0.01514 0.000001000.00000 54 D8 0.16679 0.05720 0.000001000.00000 55 D9 -0.06913 -0.00480 0.000001000.00000 56 D10 0.00534 -0.00373 0.000001000.00000 57 D11 0.16629 0.06861 0.000001000.00000 58 D12 -0.06963 0.00660 0.000001000.00000 59 D13 -0.00538 -0.00291 0.000001000.00000 60 D14 0.15557 0.06943 0.000001000.00000 61 D15 -0.08035 0.00743 0.000001000.00000 62 D16 -0.11232 0.10246 0.000001000.00000 63 D17 -0.17584 0.12821 0.000001000.00000 64 D18 -0.01740 -0.03722 0.000001000.00000 65 D19 -0.08135 0.08986 0.000001000.00000 66 D20 -0.14487 0.11561 0.000001000.00000 67 D21 0.01358 -0.04981 0.000001000.00000 68 D22 0.00572 -0.00544 0.000001000.00000 69 D23 0.00943 -0.01025 0.000001000.00000 70 D24 0.00169 0.01420 0.000001000.00000 71 D25 0.00127 -0.00458 0.000001000.00000 72 D26 0.00498 -0.00939 0.000001000.00000 73 D27 -0.00276 0.01506 0.000001000.00000 74 D28 0.00581 -0.02227 0.000001000.00000 75 D29 0.00953 -0.02708 0.000001000.00000 76 D30 0.00179 -0.00263 0.000001000.00000 77 D31 0.16534 -0.11092 0.000001000.00000 78 D32 0.04765 -0.11470 0.000001000.00000 79 D33 0.22090 -0.11247 0.000001000.00000 80 D34 0.10321 -0.11625 0.000001000.00000 81 D35 0.06674 0.03407 0.000001000.00000 82 D36 -0.05095 0.03029 0.000001000.00000 83 D37 -0.07786 0.03716 0.000001000.00000 84 D38 -0.29756 -0.07225 0.000001000.00000 85 D39 -0.05279 -0.08629 0.000001000.00000 86 D40 0.04023 0.04657 0.000001000.00000 87 D41 -0.17948 -0.06283 0.000001000.00000 88 D42 0.06529 -0.07687 0.000001000.00000 RFO step: Lambda0=5.818898482D-03 Lambda=-2.88879003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.05018210 RMS(Int)= 0.00302101 Iteration 2 RMS(Cart)= 0.00356356 RMS(Int)= 0.00079597 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00079596 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61214 0.00148 0.00000 -0.03119 -0.03130 2.58083 R2 4.50832 -0.01810 0.00000 0.07497 0.07524 4.58356 R3 2.02453 -0.00006 0.00000 -0.00043 -0.00043 2.02410 R4 2.02864 0.00010 0.00000 -0.00001 -0.00001 2.02863 R5 2.57753 0.00023 0.00000 0.02513 0.02480 2.60233 R6 2.02864 0.00197 0.00000 0.00325 0.00325 2.03188 R7 4.58946 -0.00475 0.00000 -0.22005 -0.22033 4.36914 R8 2.02812 -0.00042 0.00000 -0.00121 -0.00121 2.02692 R9 2.03054 -0.00042 0.00000 -0.00189 -0.00189 2.02865 R10 2.56798 0.00272 0.00000 0.02796 0.02819 2.59617 R11 2.02893 -0.00044 0.00000 -0.00149 -0.00149 2.02744 R12 2.03164 -0.00032 0.00000 -0.00125 -0.00125 2.03038 R13 2.62762 -0.00142 0.00000 -0.03388 -0.03368 2.59394 R14 2.03049 0.00229 0.00000 0.00414 0.00414 2.03463 R15 2.03381 -0.00044 0.00000 -0.00409 -0.00409 2.02971 R16 2.03475 -0.00002 0.00000 -0.00525 -0.00525 2.02950 A1 1.68632 0.00460 0.00000 0.01314 0.01379 1.70011 A2 2.11843 -0.00044 0.00000 0.01170 0.01127 2.12970 A3 2.06989 0.00030 0.00000 0.00867 0.00853 2.07842 A4 1.69809 -0.00122 0.00000 -0.00634 -0.00664 1.69145 A5 1.65142 -0.00243 0.00000 -0.05718 -0.05743 1.59399 A6 2.03459 -0.00027 0.00000 -0.00262 -0.00349 2.03110 A7 2.15125 -0.00516 0.00000 -0.01651 -0.01645 2.13480 A8 2.04355 0.00289 0.00000 0.01372 0.01355 2.05710 A9 2.06427 0.00182 0.00000 -0.00198 -0.00213 2.06215 A10 1.72097 0.00025 0.00000 0.05418 0.05378 1.77475 A11 2.10890 0.00144 0.00000 -0.00053 -0.00004 2.10886 A12 2.07815 0.00031 0.00000 -0.00256 -0.00230 2.07585 A13 1.84433 -0.00296 0.00000 -0.03640 -0.03639 1.80794 A14 1.52040 -0.00242 0.00000 -0.02085 -0.02072 1.49968 A15 2.01296 0.00038 0.00000 0.00301 0.00234 2.01530 A16 1.65317 0.00270 0.00000 0.05841 0.05893 1.71209 A17 1.83649 -0.00371 0.00000 -0.04575 -0.04611 1.79038 A18 1.57772 -0.00328 0.00000 -0.01422 -0.01437 1.56335 A19 2.09748 0.00066 0.00000 0.00052 0.00118 2.09866 A20 2.09793 0.00028 0.00000 -0.00493 -0.00498 2.09295 A21 2.01566 0.00070 0.00000 0.00381 0.00318 2.01884 A22 2.20575 -0.00542 0.00000 -0.01357 -0.01353 2.19222 A23 2.02903 0.00296 0.00000 0.00024 0.00011 2.02914 A24 2.01923 0.00196 0.00000 0.00731 0.00711 2.02634 A25 1.71262 0.00354 0.00000 -0.01023 -0.01015 1.70247 A26 1.93320 -0.01345 0.00000 -0.11569 -0.11661 1.81659 A27 1.64152 0.00237 0.00000 0.01309 0.01300 1.65452 A28 2.13440 0.00120 0.00000 0.00550 -0.00029 2.13411 A29 2.02691 -0.00010 0.00000 0.02167 0.02060 2.04750 A30 1.92846 0.00401 0.00000 0.05101 0.04999 1.97846 D1 -1.36496 0.00176 0.00000 0.06921 0.06938 -1.29558 D2 1.53800 -0.00014 0.00000 0.04597 0.04604 1.58405 D3 3.12515 0.00033 0.00000 0.06524 0.06524 -3.09279 D4 -0.25507 -0.00156 0.00000 0.04201 0.04191 -0.21316 D5 0.36207 0.00163 0.00000 0.01231 0.01241 0.37448 D6 -3.01815 -0.00027 0.00000 -0.01092 -0.01093 -3.02908 D7 0.10367 0.00054 0.00000 -0.00035 -0.00148 0.10219 D8 2.35766 -0.00254 0.00000 -0.05707 -0.05539 2.30228 D9 -1.94080 -0.00036 0.00000 -0.02350 -0.02345 -1.96425 D10 2.24881 0.00086 0.00000 0.01331 0.01183 2.26063 D11 -1.78038 -0.00222 0.00000 -0.04341 -0.04209 -1.82247 D12 0.20434 -0.00004 0.00000 -0.00984 -0.01015 0.19419 D13 -1.98242 -0.00006 0.00000 -0.00103 -0.00211 -1.98453 D14 0.27157 -0.00314 0.00000 -0.05775 -0.05602 0.21555 D15 2.25630 -0.00096 0.00000 -0.02418 -0.02409 2.23221 D16 1.30539 -0.00480 0.00000 -0.04808 -0.04810 1.25728 D17 -2.98622 -0.00768 0.00000 -0.05444 -0.05431 -3.04053 D18 -0.29123 -0.00219 0.00000 -0.05389 -0.05373 -0.34496 D19 -1.59492 -0.00300 0.00000 -0.02657 -0.02671 -1.62163 D20 0.39666 -0.00589 0.00000 -0.03293 -0.03291 0.36375 D21 3.09165 -0.00039 0.00000 -0.03238 -0.03233 3.05932 D22 0.04805 0.00028 0.00000 0.00266 0.00273 0.05078 D23 2.19545 0.00099 0.00000 0.01272 0.01211 2.20756 D24 -2.05255 0.00018 0.00000 0.00574 0.00578 -2.04676 D25 -2.14247 -0.00028 0.00000 -0.00722 -0.00660 -2.14907 D26 0.00494 0.00043 0.00000 0.00284 0.00278 0.00772 D27 2.04013 -0.00039 0.00000 -0.00414 -0.00355 2.03657 D28 2.12451 0.00025 0.00000 -0.00153 -0.00158 2.12293 D29 -2.01127 0.00096 0.00000 0.00852 0.00780 -2.00347 D30 0.02392 0.00014 0.00000 0.00154 0.00147 0.02538 D31 -1.34841 0.00463 0.00000 0.03068 0.03065 -1.31775 D32 1.52352 0.00279 0.00000 0.00469 0.00492 1.52844 D33 3.00344 0.00711 0.00000 0.04716 0.04681 3.05025 D34 -0.40782 0.00526 0.00000 0.02117 0.02108 -0.38674 D35 0.27852 0.00243 0.00000 0.04790 0.04777 0.32629 D36 -3.13274 0.00059 0.00000 0.02191 0.02204 -3.11070 D37 1.30221 -0.00490 0.00000 -0.06441 -0.06416 1.23804 D38 -0.80829 0.00906 0.00000 0.09169 0.09228 -0.71602 D39 3.02313 -0.00040 0.00000 -0.05011 -0.05022 2.97291 D40 -1.57103 -0.00320 0.00000 -0.03762 -0.03753 -1.60857 D41 2.60165 0.01075 0.00000 0.11848 0.11890 2.72055 D42 0.14989 0.00129 0.00000 -0.02332 -0.02359 0.12629 Item Value Threshold Converged? Maximum Force 0.018101 0.000450 NO RMS Force 0.003783 0.000300 NO Maximum Displacement 0.171466 0.001800 NO RMS Displacement 0.052034 0.001200 NO Predicted change in Energy=-8.385594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556344 2.827869 0.327737 2 6 0 1.265786 1.664675 0.233637 3 6 0 0.806091 0.477500 0.758694 4 6 0 -0.905828 -0.049401 -0.703249 5 6 0 -0.749506 1.003531 -1.571763 6 6 0 -1.131226 2.300169 -1.332614 7 1 0 -2.058734 2.545196 -0.849567 8 1 0 -0.805326 3.046853 -2.032364 9 1 0 -0.051472 0.856306 -2.378181 10 1 0 2.079271 1.627614 -0.468488 11 1 0 0.897483 3.739022 -0.120251 12 1 0 -0.190517 2.923136 1.092939 13 1 0 -0.652406 -1.045594 -1.010550 14 1 0 -1.608654 0.023396 0.106161 15 1 0 1.421566 -0.400923 0.753074 16 1 0 0.046971 0.504429 1.517274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365717 0.000000 3 C 2.402568 1.377094 0.000000 4 C 3.388150 2.920910 2.312048 0.000000 5 C 2.939652 2.785316 2.850898 1.373834 0.000000 6 C 2.425515 2.933029 3.383620 2.442823 1.372651 7 H 2.881767 3.605702 3.881893 2.842980 2.147644 8 H 2.733528 3.366702 4.121680 3.370970 2.095336 9 H 3.402719 3.034835 3.273972 2.087014 1.076679 10 H 2.096161 1.075225 2.109436 3.431953 3.099786 11 H 1.071107 2.136305 3.379116 4.236032 3.507474 12 H 1.073505 2.107829 2.661969 3.545974 3.331364 13 H 4.272681 3.545845 2.752681 1.072874 2.126806 14 H 3.549842 3.312469 2.542244 1.074433 2.124671 15 H 3.369662 2.135598 1.072599 2.767888 3.477199 16 H 2.659480 2.116460 1.073514 2.478966 3.228874 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.073964 1.794910 0.000000 9 H 2.084184 3.036134 2.342303 0.000000 10 H 3.392098 4.255615 3.575031 2.963429 0.000000 11 H 2.766908 3.270526 2.652326 3.782700 2.444573 12 H 2.675131 2.721471 3.187604 4.042251 3.044400 13 H 3.395162 3.859721 4.220855 2.418421 3.860302 14 H 2.735270 2.734129 3.789448 3.048033 4.062576 15 H 4.261776 4.833277 4.960330 3.681742 2.457590 16 H 3.568569 3.768376 4.448625 3.912554 3.055329 11 12 13 14 15 11 H 0.000000 12 H 1.822429 0.000000 13 H 5.107577 4.515399 0.000000 14 H 4.487523 3.375401 1.817744 0.000000 15 H 4.263391 3.709944 2.797737 3.127423 0.000000 16 H 3.723903 2.467104 3.046571 2.227942 1.814711 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 -1.228916 1.180496 -0.241972 2 6 0 -1.406071 0.002678 0.426269 3 6 0 -1.136039 -1.218516 -0.150060 4 6 0 1.175175 -1.206752 -0.211043 5 6 0 1.379230 -0.003365 0.419544 6 6 0 1.193955 1.235044 -0.142763 7 1 0 1.491834 1.457814 -1.150376 8 1 0 1.237908 2.085152 0.512052 9 1 0 1.434361 -0.032093 1.494427 10 1 0 -1.528091 0.043984 1.493750 11 1 0 -1.398458 2.129460 0.224923 12 1 0 -1.209742 1.173743 -1.315284 13 1 0 1.426667 -2.125258 0.283079 14 1 0 1.139087 -1.250170 -1.283992 15 1 0 -1.369956 -2.131639 0.361758 16 1 0 -1.087611 -1.288501 -1.220195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926211 3.3861277 2.2250851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5275427995 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= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.001941 -0.000412 0.012065 Ang= 1.40 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=4724258. 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) = -231.589762032 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.011130866 -0.003853427 -0.006078393 2 6 0.003367352 0.006070233 0.000531252 3 6 -0.014343704 -0.008339521 -0.005542307 4 6 0.007690815 0.000420862 0.013170802 5 6 -0.000520766 0.006085041 -0.004908192 6 6 0.004547380 0.000901266 -0.010494413 7 1 0.007007407 -0.001114631 0.014777578 8 1 -0.001716305 0.000881971 -0.000985758 9 1 0.000920454 -0.000852621 0.000253527 10 1 0.002430645 -0.000239183 0.002082366 11 1 0.000930023 -0.000160968 -0.000350168 12 1 -0.001386874 0.001740120 -0.001390529 13 1 0.003199677 0.000247481 0.001938863 14 1 -0.002729957 -0.000888358 -0.002615519 15 1 -0.001951144 -0.001377566 -0.003797216 16 1 0.003685864 0.000479301 0.003408107 ------------------------------------------------------------------- Cartesian Forces: Max 0.014777578 RMS 0.005251841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012783389 RMS 0.002954695 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09397 0.00556 0.00907 0.01874 0.02049 Eigenvalues --- 0.02362 0.03825 0.04295 0.05272 0.05503 Eigenvalues --- 0.05851 0.06270 0.06514 0.06896 0.07092 Eigenvalues --- 0.07765 0.08071 0.08100 0.08463 0.08833 Eigenvalues --- 0.09743 0.12711 0.14691 0.15446 0.15655 Eigenvalues --- 0.18505 0.19432 0.27465 0.36010 0.36027 Eigenvalues --- 0.36029 0.36030 0.36041 0.36042 0.36047 Eigenvalues --- 0.36239 0.36369 0.36895 0.39571 0.41786 Eigenvalues --- 0.45425 0.503591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 A25 1 0.70797 -0.44246 -0.14131 -0.13290 -0.12450 A1 R5 D3 D4 A10 1 -0.12125 0.10607 0.10592 0.10482 0.10463 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04685 -0.14131 -0.00090 -0.09397 2 R2 -0.47892 0.70797 -0.01188 0.00556 3 R3 0.00131 -0.00125 -0.01810 0.00907 4 R4 0.00123 -0.00190 -0.00553 0.01874 5 R5 -0.07309 0.10607 -0.00546 0.02049 6 R6 -0.00047 -0.01613 0.00611 0.02362 7 R7 0.46655 -0.44246 0.00097 0.03825 8 R8 -0.00551 0.00049 0.00403 0.04295 9 R9 -0.00459 -0.00216 0.00086 0.05272 10 R10 -0.05595 0.08986 -0.00226 0.05503 11 R11 -0.00543 0.00042 0.00072 0.05851 12 R12 -0.00434 -0.00135 0.00089 0.06270 13 R13 0.04097 -0.13290 0.00109 0.06514 14 R14 -0.00007 -0.01633 0.00094 0.06896 15 R15 0.00155 0.00774 -0.00208 0.07092 16 R16 0.00192 0.00801 0.00106 0.07765 17 A1 0.12390 -0.12125 -0.00083 0.08071 18 A2 -0.02877 0.03776 0.00008 0.08100 19 A3 0.00277 0.01614 0.00044 0.08463 20 A4 0.02201 0.01844 -0.00244 0.08833 21 A5 -0.04044 -0.07702 0.00276 0.09743 22 A6 -0.00876 0.00279 -0.00299 0.12711 23 A7 0.00340 0.02427 -0.00272 0.14691 24 A8 -0.01541 0.00142 0.00023 0.15446 25 A9 0.00391 -0.02506 0.00096 0.15655 26 A10 -0.04317 0.10463 -0.00082 0.18505 27 A11 0.03923 -0.02825 0.00259 0.19432 28 A12 0.01166 -0.03304 -0.00685 0.27465 29 A13 -0.03865 -0.03170 0.00020 0.36010 30 A14 -0.06977 0.07964 -0.00007 0.36027 31 A15 0.01280 -0.00447 -0.00032 0.36029 32 A16 -0.02390 0.07039 0.00002 0.36030 33 A17 -0.04189 -0.03529 -0.00017 0.36041 34 A18 -0.07949 0.09902 -0.00002 0.36042 35 A19 0.02537 -0.01448 0.00028 0.36047 36 A20 0.01580 -0.03622 0.00120 0.36239 37 A21 0.01656 -0.00368 -0.00014 0.36369 38 A22 -0.01635 0.03324 0.00138 0.36895 39 A23 -0.01091 -0.04047 0.00298 0.39571 40 A24 -0.00258 0.00391 -0.00129 0.41786 41 A25 0.16408 -0.12450 0.00732 0.45425 42 A26 0.04424 0.06988 0.00390 0.50359 43 A27 -0.05438 -0.03857 0.000001000.00000 44 A28 0.04690 0.06299 0.000001000.00000 45 A29 0.05836 0.02984 0.000001000.00000 46 A30 -0.19150 -0.04451 0.000001000.00000 47 D1 0.03473 0.05729 0.000001000.00000 48 D2 -0.00050 0.05619 0.000001000.00000 49 D3 -0.06718 0.10592 0.000001000.00000 50 D4 -0.10241 0.10482 0.000001000.00000 51 D5 0.05923 -0.09835 0.000001000.00000 52 D6 0.02400 -0.09945 0.000001000.00000 53 D7 0.01311 -0.01707 0.000001000.00000 54 D8 0.14617 0.02501 0.000001000.00000 55 D9 -0.06331 -0.01924 0.000001000.00000 56 D10 0.01734 -0.00179 0.000001000.00000 57 D11 0.15040 0.04030 0.000001000.00000 58 D12 -0.05908 -0.00396 0.000001000.00000 59 D13 0.00443 -0.00872 0.000001000.00000 60 D14 0.13750 0.03336 0.000001000.00000 61 D15 -0.07199 -0.01089 0.000001000.00000 62 D16 -0.13222 0.07242 0.000001000.00000 63 D17 -0.19395 0.09632 0.000001000.00000 64 D18 -0.02943 -0.07147 0.000001000.00000 65 D19 -0.09414 0.06971 0.000001000.00000 66 D20 -0.15586 0.09362 0.000001000.00000 67 D21 0.00865 -0.07418 0.000001000.00000 68 D22 0.00768 -0.00316 0.000001000.00000 69 D23 0.01288 -0.00446 0.000001000.00000 70 D24 0.00618 0.01244 0.000001000.00000 71 D25 -0.00001 -0.00499 0.000001000.00000 72 D26 0.00520 -0.00628 0.000001000.00000 73 D27 -0.00150 0.01062 0.000001000.00000 74 D28 0.00448 -0.01788 0.000001000.00000 75 D29 0.00968 -0.01918 0.000001000.00000 76 D30 0.00298 -0.00228 0.000001000.00000 77 D31 0.17911 -0.08758 0.000001000.00000 78 D32 0.05751 -0.10166 0.000001000.00000 79 D33 0.23678 -0.08677 0.000001000.00000 80 D34 0.11518 -0.10084 0.000001000.00000 81 D35 0.07511 0.06276 0.000001000.00000 82 D36 -0.04649 0.04869 0.000001000.00000 83 D37 -0.09511 0.00330 0.000001000.00000 84 D38 -0.28944 -0.01750 0.000001000.00000 85 D39 -0.05516 -0.10228 0.000001000.00000 86 D40 0.02756 0.02399 0.000001000.00000 87 D41 -0.16677 0.00319 0.000001000.00000 88 D42 0.06751 -0.08158 0.000001000.00000 RFO step: Lambda0=8.674036539D-06 Lambda=-2.01424176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.05565536 RMS(Int)= 0.00294920 Iteration 2 RMS(Cart)= 0.00290134 RMS(Int)= 0.00069635 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00069632 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58083 0.00119 0.00000 -0.00686 -0.00701 2.57382 R2 4.58356 -0.00897 0.00000 -0.09675 -0.09646 4.48710 R3 2.02410 0.00031 0.00000 0.00117 0.00117 2.02527 R4 2.02863 0.00013 0.00000 0.00050 0.00050 2.02913 R5 2.60233 0.00633 0.00000 0.02439 0.02395 2.62628 R6 2.03188 0.00049 0.00000 0.00201 0.00201 2.03389 R7 4.36914 -0.01278 0.00000 -0.20452 -0.20483 4.16431 R8 2.02692 0.00003 0.00000 -0.00014 -0.00014 2.02678 R9 2.02865 -0.00019 0.00000 -0.00119 -0.00119 2.02746 R10 2.59617 0.00636 0.00000 0.02421 0.02453 2.62070 R11 2.02744 -0.00003 0.00000 -0.00056 -0.00056 2.02688 R12 2.03038 -0.00024 0.00000 -0.00126 -0.00126 2.02913 R13 2.59394 -0.00183 0.00000 -0.01316 -0.01290 2.58104 R14 2.03463 0.00052 0.00000 0.00235 0.00235 2.03698 R15 2.02971 0.00034 0.00000 -0.00193 -0.00193 2.02779 R16 2.02950 0.00073 0.00000 -0.00295 -0.00295 2.02655 A1 1.70011 0.00108 0.00000 0.03356 0.03379 1.73391 A2 2.12970 -0.00003 0.00000 0.00186 0.00122 2.13092 A3 2.07842 0.00045 0.00000 0.00474 0.00539 2.08381 A4 1.69145 -0.00001 0.00000 0.00784 0.00766 1.69911 A5 1.59399 -0.00155 0.00000 -0.04589 -0.04611 1.54788 A6 2.03110 -0.00030 0.00000 -0.00613 -0.00619 2.02492 A7 2.13480 -0.00193 0.00000 -0.00733 -0.00722 2.12757 A8 2.05710 0.00114 0.00000 0.00609 0.00592 2.06302 A9 2.06215 0.00060 0.00000 -0.00379 -0.00398 2.05817 A10 1.77475 -0.00003 0.00000 0.03243 0.03162 1.80638 A11 2.10886 0.00078 0.00000 -0.00157 -0.00133 2.10753 A12 2.07585 -0.00068 0.00000 -0.00335 -0.00359 2.07226 A13 1.80794 -0.00173 0.00000 -0.02460 -0.02426 1.78368 A14 1.49968 0.00206 0.00000 0.00799 0.00825 1.50793 A15 2.01530 -0.00023 0.00000 -0.00233 -0.00239 2.01292 A16 1.71209 0.00291 0.00000 0.05235 0.05272 1.76481 A17 1.79038 -0.00232 0.00000 -0.03016 -0.03035 1.76003 A18 1.56335 0.00019 0.00000 -0.00336 -0.00344 1.55991 A19 2.09866 -0.00007 0.00000 -0.00223 -0.00193 2.09673 A20 2.09295 -0.00038 0.00000 -0.00565 -0.00605 2.08690 A21 2.01884 0.00009 0.00000 -0.00067 -0.00088 2.01796 A22 2.19222 -0.00263 0.00000 -0.01400 -0.01407 2.17815 A23 2.02914 0.00125 0.00000 0.00095 0.00097 2.03011 A24 2.02634 0.00116 0.00000 0.00821 0.00812 2.03446 A25 1.70247 0.00123 0.00000 0.01391 0.01371 1.71618 A26 1.81659 -0.01046 0.00000 -0.15016 -0.15156 1.66503 A27 1.65452 0.00236 0.00000 0.03804 0.03721 1.69172 A28 2.13411 0.00153 0.00000 -0.01394 -0.01881 2.11529 A29 2.04750 0.00036 0.00000 0.02010 0.01876 2.06626 A30 1.97846 0.00181 0.00000 0.04851 0.04866 2.02712 D1 -1.29558 0.00077 0.00000 0.06555 0.06582 -1.22976 D2 1.58405 0.00005 0.00000 0.04289 0.04300 1.62704 D3 -3.09279 0.00007 0.00000 0.03299 0.03307 -3.05973 D4 -0.21316 -0.00065 0.00000 0.01033 0.01024 -0.20292 D5 0.37448 -0.00033 0.00000 0.03243 0.03266 0.40714 D6 -3.02908 -0.00104 0.00000 0.00977 0.00983 -3.01924 D7 0.10219 -0.00013 0.00000 -0.00744 -0.00827 0.09392 D8 2.30228 -0.00159 0.00000 -0.06897 -0.06750 2.23478 D9 -1.96425 -0.00116 0.00000 -0.03777 -0.03834 -2.00259 D10 2.26063 0.00009 0.00000 0.00413 0.00347 2.26410 D11 -1.82247 -0.00137 0.00000 -0.05739 -0.05576 -1.87823 D12 0.19419 -0.00094 0.00000 -0.02619 -0.02660 0.16759 D13 -1.98453 -0.00044 0.00000 -0.00815 -0.00875 -1.99328 D14 0.21555 -0.00190 0.00000 -0.06968 -0.06798 0.14757 D15 2.23221 -0.00147 0.00000 -0.03848 -0.03882 2.19339 D16 1.25728 -0.00161 0.00000 -0.06376 -0.06382 1.19346 D17 -3.04053 -0.00342 0.00000 -0.07149 -0.07163 -3.11215 D18 -0.34496 -0.00384 0.00000 -0.09046 -0.09032 -0.43528 D19 -1.62163 -0.00097 0.00000 -0.04245 -0.04248 -1.66410 D20 0.36375 -0.00278 0.00000 -0.05018 -0.05028 0.31347 D21 3.05932 -0.00320 0.00000 -0.06914 -0.06898 2.99034 D22 0.05078 0.00026 0.00000 0.00310 0.00297 0.05375 D23 2.20756 0.00050 0.00000 0.01006 0.00962 2.21719 D24 -2.04676 0.00040 0.00000 0.00548 0.00517 -2.04160 D25 -2.14907 0.00014 0.00000 0.00089 0.00110 -2.14797 D26 0.00772 0.00039 0.00000 0.00785 0.00776 0.01547 D27 2.03657 0.00028 0.00000 0.00327 0.00330 2.03988 D28 2.12293 -0.00003 0.00000 0.00229 0.00254 2.12546 D29 -2.00347 0.00021 0.00000 0.00925 0.00919 -1.99428 D30 0.02538 0.00011 0.00000 0.00467 0.00474 0.03012 D31 -1.31775 0.00183 0.00000 0.05159 0.05158 -1.26617 D32 1.52844 0.00116 0.00000 0.03350 0.03374 1.56218 D33 3.05025 0.00271 0.00000 0.05385 0.05360 3.10385 D34 -0.38674 0.00205 0.00000 0.03577 0.03576 -0.35098 D35 0.32629 0.00369 0.00000 0.07738 0.07723 0.40352 D36 -3.11070 0.00302 0.00000 0.05929 0.05939 -3.05131 D37 1.23804 -0.00307 0.00000 -0.06816 -0.06759 1.17046 D38 -0.71602 0.00847 0.00000 0.11453 0.11448 -0.60154 D39 2.97291 0.00038 0.00000 -0.01253 -0.01219 2.96072 D40 -1.60857 -0.00242 0.00000 -0.04902 -0.04863 -1.65720 D41 2.72055 0.00912 0.00000 0.13367 0.13344 2.85400 D42 0.12629 0.00103 0.00000 0.00661 0.00677 0.13306 Item Value Threshold Converged? Maximum Force 0.012783 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.257958 0.001800 NO RMS Displacement 0.056228 0.001200 NO Predicted change in Energy=-9.950487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533647 2.818252 0.294004 2 6 0 1.259380 1.666709 0.245742 3 6 0 0.761409 0.463834 0.732124 4 6 0 -0.860757 -0.028216 -0.675911 5 6 0 -0.749518 1.012176 -1.586109 6 6 0 -1.111796 2.305763 -1.339392 7 1 0 -1.951579 2.537993 -0.713062 8 1 0 -0.828820 3.058634 -2.048732 9 1 0 -0.088531 0.847626 -2.421533 10 1 0 2.114030 1.631107 -0.407481 11 1 0 0.883760 3.730792 -0.145648 12 1 0 -0.252174 2.915941 1.019206 13 1 0 -0.585124 -1.024810 -0.960953 14 1 0 -1.566686 0.045806 0.129795 15 1 0 1.359080 -0.426437 0.709315 16 1 0 0.003525 0.488610 1.491124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362009 0.000000 3 C 2.405642 1.389766 0.000000 4 C 3.314737 2.866565 2.203656 0.000000 5 C 2.905727 2.796384 2.820955 1.386813 0.000000 6 C 2.374471 2.922929 3.345561 2.439403 1.365826 7 H 2.696122 3.462470 3.708234 2.788673 2.129619 8 H 2.720756 3.400389 4.122497 3.378505 2.099595 9 H 3.412420 3.098728 3.288654 2.100149 1.077921 10 H 2.097380 1.076288 2.119153 3.416835 3.157870 11 H 1.071728 2.134178 3.385036 4.177877 3.483303 12 H 1.073768 2.107990 2.668819 3.451355 3.264864 13 H 4.194722 3.478876 2.625970 1.072577 2.137091 14 H 3.482072 3.259972 2.440814 1.073767 2.132126 15 H 3.373697 2.146183 1.072526 2.646717 3.432894 16 H 2.672333 2.125103 1.072885 2.389588 3.211005 6 7 8 9 10 6 C 0.000000 7 H 1.073059 0.000000 8 H 1.072405 1.820897 0.000000 9 H 2.084289 3.040914 2.361264 0.000000 10 H 3.424846 4.176721 3.659495 3.085696 0.000000 11 H 2.727265 3.127918 2.646971 3.799690 2.447611 12 H 2.583457 2.455926 3.124920 4.017883 3.047155 13 H 3.393128 3.823900 4.232867 2.426090 3.826964 14 H 2.733651 2.658862 3.790457 3.055672 4.043453 15 H 4.215133 4.665990 4.953731 3.677094 2.459811 16 H 3.543700 3.588988 4.452909 3.930171 3.060103 11 12 13 14 15 11 H 0.000000 12 H 1.819673 0.000000 13 H 5.043619 4.422827 0.000000 14 H 4.433923 3.279736 1.816428 0.000000 15 H 4.270766 3.723394 2.632067 3.019762 0.000000 16 H 3.737055 2.485966 2.941024 2.124818 1.812750 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 -1.152430 1.217803 -0.231257 2 6 0 -1.409015 0.050220 0.421418 3 6 0 -1.129101 -1.186282 -0.147934 4 6 0 1.073137 -1.238567 -0.207189 5 6 0 1.385918 -0.039705 0.415826 6 6 0 1.220293 1.195545 -0.142930 7 1 0 1.361977 1.353312 -1.194829 8 1 0 1.334512 2.058157 0.483893 9 1 0 1.497984 -0.073003 1.487388 10 1 0 -1.583478 0.088521 1.482780 11 1 0 -1.297962 2.173095 0.232249 12 1 0 -1.087896 1.219239 -1.303082 13 1 0 1.266267 -2.169669 0.288968 14 1 0 1.031530 -1.283587 -1.279205 15 1 0 -1.363443 -2.094898 0.371503 16 1 0 -1.092306 -1.265242 -1.217276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029291 3.5089274 2.2762178 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 225.9834529938 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.001377 -0.002016 0.017167 Ang= 1.99 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=4724374. 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) = -231.599000796 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.001391469 -0.003348817 0.000286513 2 6 0.001419491 0.007495726 0.000232302 3 6 -0.019886729 -0.008883076 -0.012476244 4 6 0.015569591 0.003007476 0.017360804 5 6 -0.000355010 0.006914146 -0.006216399 6 6 0.000718353 -0.007934767 -0.007383039 7 1 0.005423148 0.001472835 0.007241871 8 1 -0.003293929 0.001925722 -0.000299505 9 1 0.000168415 -0.000482343 0.000973276 10 1 0.000520459 -0.000129982 0.001312515 11 1 0.001309547 -0.000343158 -0.000050167 12 1 -0.000908301 0.001039720 -0.001353754 13 1 -0.000305406 -0.000250600 -0.000282678 14 1 -0.004948659 -0.001691079 -0.004248665 15 1 0.000455956 0.000077285 -0.000756157 16 1 0.005504543 0.001130913 0.005659328 ------------------------------------------------------------------- Cartesian Forces: Max 0.019886729 RMS 0.005909817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013443420 RMS 0.002445775 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 --- -0.09535 0.00651 0.01402 0.01977 0.02072 Eigenvalues --- 0.02381 0.03901 0.04470 0.05222 0.05483 Eigenvalues --- 0.05956 0.06305 0.06594 0.06887 0.06962 Eigenvalues --- 0.07874 0.08180 0.08352 0.08565 0.08956 Eigenvalues --- 0.09874 0.12662 0.15070 0.15359 0.15567 Eigenvalues --- 0.18740 0.19614 0.27367 0.36011 0.36027 Eigenvalues --- 0.36029 0.36030 0.36042 0.36042 0.36047 Eigenvalues --- 0.36239 0.36369 0.36893 0.39522 0.41760 Eigenvalues --- 0.45332 0.502541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 D3 1 0.65396 -0.52047 -0.14195 -0.13487 0.11905 A10 A25 R5 D18 D39 1 0.11477 -0.11464 0.11159 -0.10980 -0.10768 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04616 -0.14195 0.01197 -0.09535 2 R2 -0.49714 0.65396 -0.00206 0.00651 3 R3 0.00149 -0.00085 -0.01075 0.01402 4 R4 0.00131 -0.00175 -0.00577 0.01977 5 R5 -0.07167 0.11159 0.00725 0.02072 6 R6 -0.00018 -0.01515 0.00572 0.02381 7 R7 0.44077 -0.52047 0.00013 0.03901 8 R8 -0.00560 0.00047 0.00333 0.04470 9 R9 -0.00483 -0.00247 0.00086 0.05222 10 R10 -0.05241 0.09626 -0.00075 0.05483 11 R11 -0.00559 0.00026 0.00056 0.05956 12 R12 -0.00459 -0.00172 -0.00013 0.06305 13 R13 0.04009 -0.13487 -0.00022 0.06594 14 R14 0.00027 -0.01527 0.00078 0.06887 15 R15 0.00128 0.00658 -0.00119 0.06962 16 R16 0.00151 0.00630 0.00079 0.07874 17 A1 0.13177 -0.10499 -0.00052 0.08180 18 A2 -0.03175 0.03818 -0.00128 0.08352 19 A3 0.00631 0.01699 0.00023 0.08565 20 A4 0.02098 0.02199 -0.00134 0.08956 21 A5 -0.04733 -0.09353 0.00192 0.09874 22 A6 -0.00949 -0.00031 -0.00354 0.12662 23 A7 0.00133 0.02032 -0.00227 0.15070 24 A8 -0.01475 0.00367 -0.00039 0.15359 25 A9 0.00365 -0.02576 0.00140 0.15567 26 A10 -0.03946 0.11477 -0.00227 0.18740 27 A11 0.04053 -0.02936 0.00294 0.19614 28 A12 0.01355 -0.03554 -0.00748 0.27367 29 A13 -0.04202 -0.03892 -0.00011 0.36011 30 A14 -0.07058 0.08279 -0.00008 0.36027 31 A15 0.01233 -0.00622 0.00011 0.36029 32 A16 -0.01516 0.09001 -0.00009 0.36030 33 A17 -0.04691 -0.04487 0.00007 0.36042 34 A18 -0.08308 0.09701 0.00015 0.36042 35 A19 0.02652 -0.01482 0.00034 0.36047 36 A20 0.01835 -0.04119 0.00058 0.36239 37 A21 0.01579 -0.00497 0.00006 0.36369 38 A22 -0.01770 0.02589 0.00107 0.36893 39 A23 -0.01281 -0.03878 0.00189 0.39522 40 A24 -0.00238 0.00737 -0.00069 0.41760 41 A25 0.16521 -0.11464 0.00506 0.45332 42 A26 0.03132 0.00751 0.00094 0.50254 43 A27 -0.04254 -0.02420 0.000001000.00000 44 A28 0.06290 0.04413 0.000001000.00000 45 A29 0.05831 0.03851 0.000001000.00000 46 A30 -0.18830 -0.02858 0.000001000.00000 47 D1 0.04300 0.08619 0.000001000.00000 48 D2 0.00400 0.07475 0.000001000.00000 49 D3 -0.06331 0.11905 0.000001000.00000 50 D4 -0.10230 0.10761 0.000001000.00000 51 D5 0.06493 -0.07980 0.000001000.00000 52 D6 0.02594 -0.09124 0.000001000.00000 53 D7 0.01953 -0.02541 0.000001000.00000 54 D8 0.12581 -0.00176 0.000001000.00000 55 D9 -0.06789 -0.03364 0.000001000.00000 56 D10 0.02768 -0.00728 0.000001000.00000 57 D11 0.13396 0.01638 0.000001000.00000 58 D12 -0.05974 -0.01551 0.000001000.00000 59 D13 0.01263 -0.01914 0.000001000.00000 60 D14 0.11890 0.00451 0.000001000.00000 61 D15 -0.07480 -0.02737 0.000001000.00000 62 D16 -0.14483 0.04221 0.000001000.00000 63 D17 -0.20701 0.06366 0.000001000.00000 64 D18 -0.04354 -0.10980 0.000001000.00000 65 D19 -0.10307 0.04906 0.000001000.00000 66 D20 -0.16525 0.07051 0.000001000.00000 67 D21 -0.00178 -0.10295 0.000001000.00000 68 D22 0.00865 -0.00241 0.000001000.00000 69 D23 0.01468 -0.00217 0.000001000.00000 70 D24 0.00973 0.00927 0.000001000.00000 71 D25 -0.00012 -0.00266 0.000001000.00000 72 D26 0.00590 -0.00242 0.000001000.00000 73 D27 0.00095 0.00901 0.000001000.00000 74 D28 0.00337 -0.01237 0.000001000.00000 75 D29 0.00939 -0.01213 0.000001000.00000 76 D30 0.00445 -0.00070 0.000001000.00000 77 D31 0.18974 -0.06273 0.000001000.00000 78 D32 0.06549 -0.08323 0.000001000.00000 79 D33 0.24676 -0.06322 0.000001000.00000 80 D34 0.12252 -0.08371 0.000001000.00000 81 D35 0.08763 0.09411 0.000001000.00000 82 D36 -0.03661 0.07362 0.000001000.00000 83 D37 -0.11164 -0.02261 0.000001000.00000 84 D38 -0.27345 0.03060 0.000001000.00000 85 D39 -0.04869 -0.10768 0.000001000.00000 86 D40 0.01457 0.00536 0.000001000.00000 87 D41 -0.14724 0.05857 0.000001000.00000 88 D42 0.07752 -0.07971 0.000001000.00000 RFO step: Lambda0=1.480767417D-03 Lambda=-9.75568691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.04716411 RMS(Int)= 0.00340555 Iteration 2 RMS(Cart)= 0.00459642 RMS(Int)= 0.00041367 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00041366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57382 -0.00315 0.00000 0.00719 0.00701 2.58083 R2 4.48710 -0.00121 0.00000 -0.22760 -0.22753 4.25957 R3 2.02527 0.00016 0.00000 0.00096 0.00096 2.02623 R4 2.02913 -0.00015 0.00000 -0.00032 -0.00032 2.02881 R5 2.62628 0.00514 0.00000 0.00035 0.00011 2.62639 R6 2.03389 -0.00038 0.00000 0.00135 0.00135 2.03524 R7 4.16431 -0.01344 0.00000 -0.10223 -0.10231 4.06199 R8 2.02678 0.00021 0.00000 0.00058 0.00058 2.02736 R9 2.02746 0.00014 0.00000 0.00065 0.00065 2.02811 R10 2.62070 0.00496 0.00000 0.00310 0.00330 2.62400 R11 2.02688 0.00023 0.00000 0.00057 0.00057 2.02745 R12 2.02913 -0.00005 0.00000 -0.00028 -0.00028 2.02885 R13 2.58104 -0.00427 0.00000 0.00599 0.00621 2.58725 R14 2.03698 -0.00058 0.00000 0.00084 0.00084 2.03781 R15 2.02779 0.00030 0.00000 -0.00112 -0.00112 2.02667 R16 2.02655 0.00068 0.00000 -0.00124 -0.00124 2.02531 A1 1.73391 -0.00101 0.00000 0.04219 0.04228 1.77619 A2 2.13092 -0.00005 0.00000 -0.01266 -0.01381 2.11711 A3 2.08381 0.00033 0.00000 0.00105 0.00084 2.08465 A4 1.69911 0.00087 0.00000 0.01835 0.01853 1.71764 A5 1.54788 -0.00045 0.00000 -0.00960 -0.00969 1.53820 A6 2.02492 -0.00009 0.00000 -0.00492 -0.00515 2.01977 A7 2.12757 -0.00101 0.00000 -0.00643 -0.00644 2.12113 A8 2.06302 0.00050 0.00000 -0.00006 -0.00021 2.06281 A9 2.05817 0.00045 0.00000 -0.00007 -0.00026 2.05791 A10 1.80638 0.00045 0.00000 0.00415 0.00384 1.81021 A11 2.10753 -0.00024 0.00000 -0.01074 -0.01093 2.09659 A12 2.07226 -0.00144 0.00000 -0.00249 -0.00296 2.06930 A13 1.78368 -0.00070 0.00000 -0.00321 -0.00307 1.78061 A14 1.50793 0.00493 0.00000 0.04559 0.04566 1.55359 A15 2.01292 -0.00033 0.00000 -0.00623 -0.00660 2.00632 A16 1.76481 0.00220 0.00000 0.02760 0.02800 1.79281 A17 1.76003 -0.00043 0.00000 0.00132 0.00114 1.76117 A18 1.55991 0.00291 0.00000 0.02128 0.02134 1.58125 A19 2.09673 -0.00081 0.00000 -0.00768 -0.00803 2.08870 A20 2.08690 -0.00094 0.00000 -0.00692 -0.00777 2.07913 A21 2.01796 -0.00024 0.00000 -0.00698 -0.00729 2.01067 A22 2.17815 -0.00216 0.00000 -0.02428 -0.02419 2.15395 A23 2.03011 0.00104 0.00000 0.01076 0.01068 2.04080 A24 2.03446 0.00102 0.00000 0.01007 0.01002 2.04448 A25 1.71618 0.00020 0.00000 0.03916 0.03905 1.75523 A26 1.66503 -0.00600 0.00000 -0.12194 -0.12231 1.54272 A27 1.69172 0.00176 0.00000 0.04678 0.04559 1.73731 A28 2.11529 0.00162 0.00000 -0.02146 -0.02158 2.09371 A29 2.06626 0.00054 0.00000 0.01279 0.01095 2.07720 A30 2.02712 -0.00051 0.00000 0.02356 0.02464 2.05176 D1 -1.22976 0.00013 0.00000 0.04126 0.04125 -1.18851 D2 1.62704 -0.00003 0.00000 0.01475 0.01469 1.64173 D3 -3.05973 -0.00023 0.00000 -0.00622 -0.00594 -3.06566 D4 -0.20292 -0.00039 0.00000 -0.03273 -0.03250 -0.23542 D5 0.40714 -0.00091 0.00000 0.05456 0.05459 0.46173 D6 -3.01924 -0.00106 0.00000 0.02805 0.02802 -2.99122 D7 0.09392 -0.00051 0.00000 -0.01360 -0.01309 0.08083 D8 2.23478 -0.00020 0.00000 -0.05626 -0.05611 2.17867 D9 -2.00259 -0.00153 0.00000 -0.04689 -0.04796 -2.05055 D10 2.26410 -0.00058 0.00000 -0.01026 -0.00927 2.25483 D11 -1.87823 -0.00027 0.00000 -0.05292 -0.05228 -1.93051 D12 0.16759 -0.00160 0.00000 -0.04355 -0.04414 0.12345 D13 -1.99328 -0.00069 0.00000 -0.01581 -0.01516 -2.00844 D14 0.14757 -0.00038 0.00000 -0.05847 -0.05817 0.08940 D15 2.19339 -0.00172 0.00000 -0.04910 -0.05003 2.14336 D16 1.19346 0.00072 0.00000 -0.05386 -0.05386 1.13960 D17 -3.11215 0.00003 0.00000 -0.06039 -0.06053 3.11050 D18 -0.43528 -0.00493 0.00000 -0.10898 -0.10888 -0.54416 D19 -1.66410 0.00087 0.00000 -0.02742 -0.02738 -1.69148 D20 0.31347 0.00019 0.00000 -0.03395 -0.03404 0.27942 D21 2.99034 -0.00478 0.00000 -0.08254 -0.08239 2.90795 D22 0.05375 0.00028 0.00000 0.00030 0.00012 0.05387 D23 2.21719 0.00005 0.00000 0.00250 0.00230 2.21949 D24 -2.04160 0.00038 0.00000 -0.00010 -0.00050 -2.04209 D25 -2.14797 0.00068 0.00000 0.01195 0.01206 -2.13590 D26 0.01547 0.00044 0.00000 0.01415 0.01424 0.02971 D27 2.03988 0.00077 0.00000 0.01156 0.01144 2.05132 D28 2.12546 0.00001 0.00000 0.00889 0.00903 2.13449 D29 -1.99428 -0.00023 0.00000 0.01109 0.01121 -1.98308 D30 0.03012 0.00010 0.00000 0.00850 0.00841 0.03853 D31 -1.26617 0.00028 0.00000 0.06008 0.05984 -1.20633 D32 1.56218 0.00010 0.00000 0.04943 0.04935 1.61153 D33 3.10385 -0.00037 0.00000 0.04271 0.04262 -3.13671 D34 -0.35098 -0.00055 0.00000 0.03206 0.03213 -0.31885 D35 0.40352 0.00477 0.00000 0.09966 0.09943 0.50295 D36 -3.05131 0.00459 0.00000 0.08901 0.08894 -2.96237 D37 1.17046 -0.00135 0.00000 -0.04795 -0.04778 1.12267 D38 -0.60154 0.00528 0.00000 0.07892 0.07877 -0.52276 D39 2.96072 0.00097 0.00000 0.03314 0.03354 2.99426 D40 -1.65720 -0.00117 0.00000 -0.03736 -0.03737 -1.69456 D41 2.85400 0.00546 0.00000 0.08951 0.08919 2.94319 D42 0.13306 0.00115 0.00000 0.04372 0.04396 0.17702 Item Value Threshold Converged? Maximum Force 0.013443 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.244364 0.001800 NO RMS Displacement 0.049461 0.001200 NO Predicted change in Energy=-4.677100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487070 2.803473 0.242518 2 6 0 1.240601 1.664488 0.252078 3 6 0 0.732309 0.460655 0.725405 4 6 0 -0.833594 -0.014647 -0.668313 5 6 0 -0.739861 1.014224 -1.596072 6 6 0 -1.066155 2.314043 -1.315935 7 1 0 -1.822267 2.531296 -0.587041 8 1 0 -0.839770 3.073852 -2.037102 9 1 0 -0.118103 0.838221 -2.459385 10 1 0 2.120103 1.631085 -0.368640 11 1 0 0.858278 3.713420 -0.186303 12 1 0 -0.310788 2.914341 0.952269 13 1 0 -0.557509 -1.011975 -0.951488 14 1 0 -1.565713 0.052336 0.114103 15 1 0 1.334471 -0.426766 0.696104 16 1 0 0.000772 0.485731 1.510293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365718 0.000000 3 C 2.404603 1.389825 0.000000 4 C 3.242772 2.822924 2.149515 0.000000 5 C 2.843797 2.785809 2.804100 1.388560 0.000000 6 C 2.254069 2.863863 3.291897 2.428229 1.369114 7 H 2.468863 3.291905 3.540611 2.732381 2.119258 8 H 2.651467 3.399205 4.114811 3.378231 2.108686 9 H 3.395398 3.143378 3.317927 2.108850 1.078364 10 H 2.101143 1.077000 2.119625 3.394490 3.172775 11 H 1.072234 2.129899 3.380467 4.122287 3.439063 12 H 1.073600 2.111684 2.675835 3.388006 3.207583 13 H 4.132123 3.441690 2.577643 1.072881 2.134063 14 H 3.434991 3.239362 2.412741 1.073620 2.128839 15 H 3.370203 2.139933 1.072835 2.594606 3.410773 16 H 2.686199 2.123617 1.073231 2.385973 3.236872 6 7 8 9 10 6 C 0.000000 7 H 1.072469 0.000000 8 H 1.071747 1.833670 0.000000 9 H 2.093879 3.045710 2.386874 0.000000 10 H 3.393530 4.049736 3.691367 3.163766 0.000000 11 H 2.633964 2.956912 2.591885 3.793018 2.441632 12 H 2.464891 2.191065 3.040001 3.998348 3.049718 13 H 3.384367 3.779842 4.237005 2.426944 3.807242 14 H 2.722110 2.588950 3.779449 3.055491 4.038654 15 H 4.162132 4.512381 4.944902 3.696927 2.446558 16 H 3.531094 3.450596 4.470893 3.987069 3.055125 11 12 13 14 15 11 H 0.000000 12 H 1.817028 0.000000 13 H 4.991925 4.370483 0.000000 14 H 4.401080 3.235495 1.812379 0.000000 15 H 4.259876 3.733028 2.576163 2.996553 0.000000 16 H 3.745895 2.511296 2.935161 2.142674 1.809505 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 -1.055185 1.244136 -0.217767 2 6 0 -1.395653 0.085073 0.419289 3 6 0 -1.138760 -1.157966 -0.146813 4 6 0 1.007647 -1.257887 -0.204813 5 6 0 1.385689 -0.072422 0.411510 6 6 0 1.196344 1.162351 -0.148809 7 1 0 1.202898 1.273172 -1.215517 8 1 0 1.387833 2.036047 0.441639 9 1 0 1.558695 -0.108607 1.475291 10 1 0 -1.596382 0.125700 1.476638 11 1 0 -1.191945 2.198548 0.251362 12 1 0 -0.986871 1.257023 -1.289114 13 1 0 1.180819 -2.193229 0.291393 14 1 0 0.987666 -1.306080 -1.277165 15 1 0 -1.389868 -2.054594 0.386082 16 1 0 -1.153344 -1.247688 -1.216188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278185 3.6586623 2.3406769 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 227.8189838044 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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000825 -0.003442 0.013378 Ang= 1.59 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=4724505. 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) = -231.602630193 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 0.004118266 -0.000727568 0.002703661 2 6 0.001935176 0.006439420 0.001049774 3 6 -0.014768081 -0.006944060 -0.009816753 4 6 0.012753274 0.002201042 0.012802113 5 6 -0.002515738 0.005629544 -0.006090167 6 6 0.001417969 -0.010750640 -0.003081860 7 1 0.000238549 0.002096616 -0.000751196 8 1 -0.003535115 0.002468865 0.000527342 9 1 -0.000383390 -0.000072523 0.001327937 10 1 -0.000852034 -0.000088370 0.000322681 11 1 0.000908968 0.000197783 0.000349189 12 1 0.000805450 0.000815556 0.000058063 13 1 -0.000826128 -0.000557818 -0.000385174 14 1 -0.003520593 -0.001268222 -0.002887247 15 1 0.000850772 0.000022868 0.000271938 16 1 0.003372655 0.000537506 0.003599698 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768081 RMS 0.004666422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009177653 RMS 0.001780409 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08624 0.00638 0.01403 0.02033 0.02314 Eigenvalues --- 0.02469 0.04005 0.04627 0.05248 0.05572 Eigenvalues --- 0.06131 0.06421 0.06502 0.06940 0.07115 Eigenvalues --- 0.07933 0.08288 0.08425 0.08610 0.09212 Eigenvalues --- 0.09897 0.12617 0.15238 0.15404 0.15555 Eigenvalues --- 0.18913 0.19756 0.27220 0.36013 0.36027 Eigenvalues --- 0.36029 0.36031 0.36042 0.36042 0.36050 Eigenvalues --- 0.36240 0.36369 0.36893 0.39457 0.41695 Eigenvalues --- 0.45317 0.501401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D18 R1 D21 1 0.57452 -0.57357 -0.15506 -0.13952 -0.13714 D35 R13 D3 A10 D1 1 0.13180 -0.13172 0.12465 0.11841 0.11090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04667 -0.13952 0.01358 -0.08624 2 R2 -0.51603 0.57452 -0.00097 0.00638 3 R3 0.00178 -0.00089 -0.00239 0.01403 4 R4 0.00139 -0.00129 -0.00053 0.02033 5 R5 -0.07301 0.10959 0.00044 0.02314 6 R6 0.00001 -0.01371 -0.00305 0.02469 7 R7 0.42244 -0.57357 -0.00029 0.04005 8 R8 -0.00526 0.00013 0.00007 0.04627 9 R9 -0.00450 -0.00276 0.00025 0.05248 10 R10 -0.04831 0.09704 -0.00151 0.05572 11 R11 -0.00525 -0.00005 -0.00077 0.06131 12 R12 -0.00440 -0.00218 0.00157 0.06421 13 R13 0.04275 -0.13172 -0.00014 0.06502 14 R14 0.00035 -0.01354 0.00123 0.06940 15 R15 0.00129 0.00628 0.00256 0.07115 16 R16 0.00148 0.00471 -0.00056 0.07933 17 A1 0.13301 -0.08660 0.00014 0.08288 18 A2 -0.04002 0.03692 -0.00232 0.08425 19 A3 0.00636 0.02366 0.00039 0.08610 20 A4 0.02366 0.02581 0.00030 0.09212 21 A5 -0.04254 -0.10713 0.00214 0.09897 22 A6 -0.01081 0.00076 0.00221 0.12617 23 A7 0.00273 0.01762 -0.00011 0.15238 24 A8 -0.01581 0.00403 0.00068 0.15404 25 A9 0.00246 -0.02668 0.00184 0.15555 26 A10 -0.04510 0.11841 -0.00180 0.18913 27 A11 0.03963 -0.03621 -0.00080 0.19756 28 A12 0.01629 -0.03982 -0.00372 0.27220 29 A13 -0.04035 -0.03897 -0.00053 0.36013 30 A14 -0.05844 0.09775 0.00000 0.36027 31 A15 0.01397 -0.01122 0.00014 0.36029 32 A16 -0.01011 0.10370 -0.00043 0.36031 33 A17 -0.04698 -0.04526 0.00003 0.36042 34 A18 -0.07763 0.10354 0.00027 0.36042 35 A19 0.02690 -0.01937 0.00084 0.36050 36 A20 0.01893 -0.04843 0.00016 0.36240 37 A21 0.01748 -0.01053 0.00022 0.36369 38 A22 -0.01965 0.01726 -0.00033 0.36893 39 A23 -0.01421 -0.03551 0.00216 0.39457 40 A24 -0.00076 0.01120 0.00011 0.41695 41 A25 0.16298 -0.10149 0.00457 0.45317 42 A26 0.02756 -0.04978 -0.00081 0.50140 43 A27 -0.03431 -0.01022 0.000001000.00000 44 A28 0.07478 0.02657 0.000001000.00000 45 A29 0.05844 0.04708 0.000001000.00000 46 A30 -0.19649 -0.01472 0.000001000.00000 47 D1 0.03780 0.11090 0.000001000.00000 48 D2 -0.00077 0.08768 0.000001000.00000 49 D3 -0.06869 0.12465 0.000001000.00000 50 D4 -0.10727 0.10144 0.000001000.00000 51 D5 0.06691 -0.05956 0.000001000.00000 52 D6 0.02834 -0.08277 0.000001000.00000 53 D7 0.02287 -0.03636 0.000001000.00000 54 D8 0.11705 -0.02691 0.000001000.00000 55 D9 -0.07962 -0.05115 0.000001000.00000 56 D10 0.03137 -0.01563 0.000001000.00000 57 D11 0.12555 -0.00619 0.000001000.00000 58 D12 -0.07112 -0.03042 0.000001000.00000 59 D13 0.01495 -0.02987 0.000001000.00000 60 D14 0.10913 -0.02042 0.000001000.00000 61 D15 -0.08754 -0.04466 0.000001000.00000 62 D16 -0.14280 0.01614 0.000001000.00000 63 D17 -0.20665 0.03523 0.000001000.00000 64 D18 -0.05293 -0.15506 0.000001000.00000 65 D19 -0.10120 0.03405 0.000001000.00000 66 D20 -0.16504 0.05315 0.000001000.00000 67 D21 -0.01133 -0.13714 0.000001000.00000 68 D22 0.00701 -0.00395 0.000001000.00000 69 D23 0.01363 -0.00343 0.000001000.00000 70 D24 0.00958 0.00372 0.000001000.00000 71 D25 0.00057 0.00256 0.000001000.00000 72 D26 0.00719 0.00307 0.000001000.00000 73 D27 0.00314 0.01023 0.000001000.00000 74 D28 0.00283 -0.00498 0.000001000.00000 75 D29 0.00946 -0.00446 0.000001000.00000 76 D30 0.00541 0.00270 0.000001000.00000 77 D31 0.19088 -0.03768 0.000001000.00000 78 D32 0.06700 -0.06145 0.000001000.00000 79 D33 0.24379 -0.04477 0.000001000.00000 80 D34 0.11992 -0.06854 0.000001000.00000 81 D35 0.09867 0.13180 0.000001000.00000 82 D36 -0.02521 0.10803 0.000001000.00000 83 D37 -0.11708 -0.04209 0.000001000.00000 84 D38 -0.26321 0.07047 0.000001000.00000 85 D39 -0.03274 -0.10188 0.000001000.00000 86 D40 0.00935 -0.01028 0.000001000.00000 87 D41 -0.13678 0.10228 0.000001000.00000 88 D42 0.09369 -0.07007 0.000001000.00000 RFO step: Lambda0=2.087470783D-03 Lambda=-1.38156894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02466452 RMS(Int)= 0.00063750 Iteration 2 RMS(Cart)= 0.00056451 RMS(Int)= 0.00036314 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00036314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58083 -0.00278 0.00000 0.02280 0.02272 2.60355 R2 4.25957 0.00566 0.00000 -0.17044 -0.17045 4.08913 R3 2.02623 0.00034 0.00000 0.00143 0.00143 2.02765 R4 2.02881 -0.00048 0.00000 -0.00163 -0.00163 2.02718 R5 2.62639 0.00496 0.00000 -0.01182 -0.01193 2.61446 R6 2.03524 -0.00088 0.00000 -0.00011 -0.00011 2.03512 R7 4.06199 -0.00918 0.00000 0.04055 0.04055 4.10254 R8 2.02736 0.00045 0.00000 0.00167 0.00167 2.02903 R9 2.02811 0.00035 0.00000 0.00203 0.00203 2.03014 R10 2.62400 0.00377 0.00000 -0.01246 -0.01236 2.61163 R11 2.02745 0.00041 0.00000 0.00159 0.00159 2.02904 R12 2.02885 0.00022 0.00000 0.00131 0.00131 2.03015 R13 2.58725 -0.00411 0.00000 0.01892 0.01901 2.60626 R14 2.03781 -0.00127 0.00000 -0.00149 -0.00149 2.03633 R15 2.02667 -0.00025 0.00000 -0.00146 -0.00146 2.02521 R16 2.02531 0.00065 0.00000 0.00208 0.00208 2.02738 A1 1.77619 -0.00216 0.00000 0.01985 0.01985 1.79603 A2 2.11711 0.00033 0.00000 -0.01542 -0.01637 2.10074 A3 2.08465 -0.00022 0.00000 -0.00818 -0.00979 2.07485 A4 1.71764 0.00151 0.00000 0.02006 0.02031 1.73794 A5 1.53820 0.00102 0.00000 0.04754 0.04765 1.58584 A6 2.01977 -0.00022 0.00000 -0.00843 -0.01005 2.00972 A7 2.12113 -0.00009 0.00000 0.00034 -0.00008 2.12105 A8 2.06281 0.00004 0.00000 -0.00724 -0.00727 2.05553 A9 2.05791 -0.00007 0.00000 -0.00182 -0.00184 2.05607 A10 1.81021 0.00093 0.00000 -0.01643 -0.01652 1.79370 A11 2.09659 -0.00041 0.00000 -0.00720 -0.00726 2.08933 A12 2.06930 -0.00100 0.00000 0.00827 0.00836 2.07766 A13 1.78061 -0.00076 0.00000 -0.00174 -0.00183 1.77878 A14 1.55359 0.00343 0.00000 0.02453 0.02452 1.57811 A15 2.00632 -0.00031 0.00000 -0.00265 -0.00269 2.00363 A16 1.79281 0.00133 0.00000 -0.00586 -0.00556 1.78725 A17 1.76117 -0.00031 0.00000 0.00918 0.00912 1.77028 A18 1.58125 0.00261 0.00000 0.01172 0.01157 1.59282 A19 2.08870 -0.00053 0.00000 -0.00057 -0.00067 2.08804 A20 2.07913 -0.00087 0.00000 -0.00091 -0.00089 2.07825 A21 2.01067 -0.00033 0.00000 -0.00557 -0.00564 2.00503 A22 2.15395 -0.00089 0.00000 -0.01905 -0.01875 2.13520 A23 2.04080 0.00022 0.00000 0.01137 0.01122 2.05202 A24 2.04448 0.00054 0.00000 0.00498 0.00480 2.04928 A25 1.75523 -0.00007 0.00000 0.03610 0.03601 1.79123 A26 1.54272 -0.00021 0.00000 0.01016 0.01046 1.55318 A27 1.73731 0.00069 0.00000 0.02559 0.02512 1.76243 A28 2.09371 0.00104 0.00000 -0.01213 -0.01294 2.08076 A29 2.07720 0.00078 0.00000 0.00429 0.00281 2.08002 A30 2.05176 -0.00202 0.00000 -0.01961 -0.02033 2.03143 D1 -1.18851 0.00053 0.00000 0.00839 0.00831 -1.18020 D2 1.64173 0.00011 0.00000 -0.02389 -0.02393 1.61780 D3 -3.06566 0.00004 0.00000 -0.02412 -0.02380 -3.08946 D4 -0.23542 -0.00037 0.00000 -0.05641 -0.05604 -0.29147 D5 0.46173 0.00040 0.00000 0.07379 0.07338 0.53511 D6 -2.99122 -0.00001 0.00000 0.04150 0.04114 -2.95008 D7 0.08083 -0.00063 0.00000 -0.02454 -0.02428 0.05656 D8 2.17867 0.00039 0.00000 -0.03215 -0.03189 2.14678 D9 -2.05055 -0.00166 0.00000 -0.04884 -0.04890 -2.09945 D10 2.25483 -0.00043 0.00000 -0.02753 -0.02756 2.22727 D11 -1.93051 0.00058 0.00000 -0.03514 -0.03518 -1.96569 D12 0.12345 -0.00147 0.00000 -0.05183 -0.05219 0.07126 D13 -2.00844 -0.00045 0.00000 -0.02829 -0.02824 -2.03668 D14 0.08940 0.00056 0.00000 -0.03590 -0.03586 0.05354 D15 2.14336 -0.00148 0.00000 -0.05259 -0.05287 2.09049 D16 1.13960 0.00125 0.00000 -0.00886 -0.00902 1.13057 D17 3.11050 0.00076 0.00000 -0.02678 -0.02678 3.08373 D18 -0.54416 -0.00302 0.00000 -0.03087 -0.03091 -0.57507 D19 -1.69148 0.00164 0.00000 0.02427 0.02416 -1.66732 D20 0.27942 0.00116 0.00000 0.00635 0.00641 0.28583 D21 2.90795 -0.00263 0.00000 0.00226 0.00227 2.91022 D22 0.05387 0.00011 0.00000 -0.01277 -0.01263 0.04124 D23 2.21949 -0.00008 0.00000 -0.01196 -0.01186 2.20763 D24 -2.04209 0.00013 0.00000 -0.01412 -0.01398 -2.05608 D25 -2.13590 0.00051 0.00000 0.00322 0.00323 -2.13267 D26 0.02971 0.00032 0.00000 0.00403 0.00401 0.03372 D27 2.05132 0.00052 0.00000 0.00186 0.00188 2.05320 D28 2.13449 0.00011 0.00000 0.00050 0.00047 2.13496 D29 -1.98308 -0.00008 0.00000 0.00131 0.00124 -1.98183 D30 0.03853 0.00012 0.00000 -0.00085 -0.00088 0.03765 D31 -1.20633 -0.00042 0.00000 0.03370 0.03375 -1.17258 D32 1.61153 -0.00078 0.00000 0.02531 0.02538 1.63691 D33 -3.13671 -0.00072 0.00000 0.02665 0.02664 -3.11008 D34 -0.31885 -0.00108 0.00000 0.01827 0.01826 -0.30059 D35 0.50295 0.00319 0.00000 0.04383 0.04388 0.54683 D36 -2.96237 0.00283 0.00000 0.03544 0.03551 -2.92686 D37 1.12267 -0.00019 0.00000 0.00392 0.00391 1.12659 D38 -0.52276 -0.00014 0.00000 -0.02661 -0.02628 -0.54905 D39 2.99426 0.00088 0.00000 0.05928 0.05926 3.05352 D40 -1.69456 0.00022 0.00000 0.01124 0.01117 -1.68340 D41 2.94319 0.00027 0.00000 -0.01929 -0.01903 2.92416 D42 0.17702 0.00129 0.00000 0.06661 0.06651 0.24353 Item Value Threshold Converged? Maximum Force 0.009178 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.064980 0.001800 NO RMS Displacement 0.024610 0.001200 NO Predicted change in Energy= 3.391173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460519 2.801179 0.208132 2 6 0 1.230699 1.659751 0.254289 3 6 0 0.728247 0.467301 0.743896 4 6 0 -0.832706 -0.018324 -0.684638 5 6 0 -0.726831 1.010612 -1.601181 6 6 0 -1.031968 2.317192 -1.282031 7 1 0 -1.794327 2.513757 -0.554912 8 1 0 -0.854303 3.087831 -2.006979 9 1 0 -0.113281 0.842636 -2.470960 10 1 0 2.101615 1.616124 -0.377694 11 1 0 0.853335 3.703623 -0.219179 12 1 0 -0.301944 2.942061 0.949463 13 1 0 -0.556011 -1.015365 -0.971399 14 1 0 -1.584226 0.039686 0.080867 15 1 0 1.336261 -0.417274 0.717166 16 1 0 0.004765 0.492989 1.537651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377740 0.000000 3 C 2.409504 1.383514 0.000000 4 C 3.227859 2.820490 2.170972 0.000000 5 C 2.808833 2.774179 2.812797 1.382017 0.000000 6 C 2.163873 2.812858 3.259576 2.418930 1.379172 7 H 2.397744 3.245753 3.498323 2.711638 2.119828 8 H 2.591841 3.391161 4.115696 3.375982 2.120320 9 H 3.367889 3.146576 3.344301 2.109448 1.077578 10 H 2.107308 1.076940 2.112794 3.372815 3.140648 11 H 1.072989 2.131663 3.378897 4.112454 3.414551 12 H 1.072739 2.115793 2.688492 3.422846 3.227508 13 H 4.121970 3.442512 2.605735 1.073723 2.128471 14 H 3.438463 3.252459 2.443358 1.074312 2.122996 15 H 3.374090 2.130594 1.073717 2.613165 3.416129 16 H 2.702420 2.123974 1.074306 2.429273 3.264266 6 7 8 9 10 6 C 0.000000 7 H 1.071696 0.000000 8 H 1.072846 1.822555 0.000000 9 H 2.105196 3.047917 2.409417 0.000000 10 H 3.335965 4.001939 3.682111 3.144171 0.000000 11 H 2.570255 2.922090 2.547833 3.766976 2.437413 12 H 2.429601 2.161896 3.011129 4.017769 3.049025 13 H 3.380675 3.763189 4.242360 2.428345 3.786845 14 H 2.710999 2.563081 3.766043 3.052905 4.034955 15 H 4.133111 4.473221 4.950282 3.721921 2.432939 16 H 3.514703 3.420388 4.476114 4.025562 3.053974 11 12 13 14 15 11 H 0.000000 12 H 1.811180 0.000000 13 H 4.982062 4.406300 0.000000 14 H 4.410915 3.289755 1.810421 0.000000 15 H 4.253440 3.744704 2.605697 3.023729 0.000000 16 H 3.756953 2.537319 2.980760 2.202861 1.809601 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 -1.039857 1.229018 -0.205025 2 6 0 -1.387071 0.051916 0.421107 3 6 0 -1.125785 -1.178437 -0.155148 4 6 0 1.043948 -1.236100 -0.200441 5 6 0 1.385374 -0.045882 0.413384 6 6 0 1.122997 1.181182 -0.158969 7 1 0 1.128864 1.272372 -1.226762 8 1 0 1.335326 2.073785 0.397066 9 1 0 1.575766 -0.068219 1.473774 10 1 0 -1.564813 0.081755 1.482859 11 1 0 -1.207938 2.171337 0.279834 12 1 0 -1.032423 1.262928 -1.277202 13 1 0 1.242517 -2.166393 0.297563 14 1 0 1.043821 -1.288872 -1.273456 15 1 0 -1.360321 -2.078148 0.381863 16 1 0 -1.158432 -1.270722 -1.224985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292869 3.7180970 2.3656933 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 228.3912106002 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000306 -0.002093 -0.010307 Ang= -1.21 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=4724519. 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) = -231.602347510 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671568 -0.000105293 -0.002378414 2 6 0.000490268 -0.000790394 0.003071236 3 6 -0.001819341 0.000559063 -0.002945672 4 6 0.003027618 0.001799938 0.000521188 5 6 -0.003537993 -0.001246045 -0.001944551 6 6 0.004746152 -0.003440764 0.001765060 7 1 -0.002548798 0.001095450 -0.001585019 8 1 -0.002045666 0.001376705 0.000567358 9 1 -0.000022493 -0.000089665 0.001232676 10 1 -0.000686192 -0.000165954 0.000295701 11 1 0.000796630 0.000285279 0.000489524 12 1 0.000141424 0.000748795 0.001079614 13 1 0.000640872 0.000004337 0.000577429 14 1 -0.000115162 -0.000010731 -0.000393834 15 1 -0.000365236 -0.000272497 -0.000487461 16 1 0.000626349 0.000251776 0.000135165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004746152 RMS 0.001581032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002226691 RMS 0.000673834 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07958 0.00230 0.01130 0.02045 0.02286 Eigenvalues --- 0.02369 0.04102 0.04585 0.05329 0.05545 Eigenvalues --- 0.06265 0.06324 0.06510 0.07013 0.07089 Eigenvalues --- 0.07926 0.08240 0.08360 0.08588 0.09333 Eigenvalues --- 0.09787 0.12669 0.15104 0.15372 0.15649 Eigenvalues --- 0.18954 0.19819 0.27181 0.36016 0.36027 Eigenvalues --- 0.36029 0.36033 0.36042 0.36043 0.36050 Eigenvalues --- 0.36240 0.36369 0.36887 0.39414 0.41648 Eigenvalues --- 0.45395 0.500981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D21 D35 1 0.57001 -0.55443 0.16508 0.14351 -0.14153 R1 R13 D3 D36 D41 1 0.14075 0.13293 -0.12831 -0.12512 -0.11698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04881 0.14075 -0.00197 -0.07958 2 R2 -0.51808 -0.55443 -0.00213 0.00230 3 R3 0.00210 0.00203 0.00117 0.01130 4 R4 0.00135 0.00444 -0.00018 0.02045 5 R5 -0.07369 -0.11636 0.00107 0.02286 6 R6 0.00000 0.01129 0.00011 0.02369 7 R7 0.42325 0.57001 -0.00035 0.04102 8 R8 -0.00475 -0.00021 -0.00131 0.04585 9 R9 -0.00397 0.00139 0.00027 0.05329 10 R10 -0.04597 -0.10319 -0.00144 0.05545 11 R11 -0.00475 -0.00008 0.00182 0.06265 12 R12 -0.00397 0.00135 0.00059 0.06324 13 R13 0.04516 0.13293 -0.00112 0.06510 14 R14 0.00013 0.01025 0.00039 0.07013 15 R15 0.00132 -0.00220 -0.00200 0.07089 16 R16 0.00188 -0.00341 -0.00068 0.07926 17 A1 0.12598 0.08046 0.00067 0.08240 18 A2 -0.04668 -0.03904 0.00063 0.08360 19 A3 0.00043 -0.03409 -0.00044 0.08588 20 A4 0.02860 -0.01976 0.00094 0.09333 21 A5 -0.02953 0.11110 0.00157 0.09787 22 A6 -0.01395 -0.00541 0.00035 0.12669 23 A7 0.00479 -0.01778 -0.00019 0.15104 24 A8 -0.01702 -0.00209 0.00034 0.15372 25 A9 0.00096 0.02646 -0.00071 0.15649 26 A10 -0.05207 -0.11531 0.00043 0.18954 27 A11 0.03722 0.04089 -0.00104 0.19819 28 A12 0.01719 0.03818 0.00042 0.27181 29 A13 -0.03867 0.03260 0.00082 0.36016 30 A14 -0.04807 -0.10266 0.00002 0.36027 31 A15 0.01405 0.01292 0.00001 0.36029 32 A16 -0.01081 -0.10301 0.00071 0.36033 33 A17 -0.04486 0.03732 -0.00003 0.36042 34 A18 -0.07191 -0.10904 0.00039 0.36043 35 A19 0.02618 0.02371 -0.00004 0.36050 36 A20 0.01768 0.04989 0.00022 0.36240 37 A21 0.01803 0.01346 0.00012 0.36369 38 A22 -0.02122 -0.01522 -0.00140 0.36887 39 A23 -0.01571 0.03118 -0.00031 0.39414 40 A24 0.00100 -0.01073 -0.00031 0.41648 41 A25 0.16251 0.09932 -0.00222 0.45395 42 A26 0.03561 0.07161 -0.00069 0.50098 43 A27 -0.03919 0.00642 0.000001000.00000 44 A28 0.07408 -0.02685 0.000001000.00000 45 A29 0.05796 -0.05206 0.000001000.00000 46 A30 -0.21222 0.00028 0.000001000.00000 47 D1 0.02751 -0.11394 0.000001000.00000 48 D2 -0.00951 -0.08699 0.000001000.00000 49 D3 -0.07547 -0.12831 0.000001000.00000 50 D4 -0.11249 -0.10135 0.000001000.00000 51 D5 0.06710 0.05448 0.000001000.00000 52 D6 0.03008 0.08144 0.000001000.00000 53 D7 0.01923 0.03971 0.000001000.00000 54 D8 0.12192 0.04051 0.000001000.00000 55 D9 -0.09052 0.05621 0.000001000.00000 56 D10 0.02520 0.01854 0.000001000.00000 57 D11 0.12789 0.01935 0.000001000.00000 58 D12 -0.08456 0.03505 0.000001000.00000 59 D13 0.00804 0.03270 0.000001000.00000 60 D14 0.11073 0.03351 0.000001000.00000 61 D15 -0.10171 0.04921 0.000001000.00000 62 D16 -0.13035 -0.01296 0.000001000.00000 63 D17 -0.19763 -0.03443 0.000001000.00000 64 D18 -0.04791 0.16508 0.000001000.00000 65 D19 -0.08993 -0.03454 0.000001000.00000 66 D20 -0.15721 -0.05601 0.000001000.00000 67 D21 -0.00749 0.14351 0.000001000.00000 68 D22 0.00411 0.00760 0.000001000.00000 69 D23 0.01051 0.00813 0.000001000.00000 70 D24 0.00668 0.00087 0.000001000.00000 71 D25 0.00071 -0.00375 0.000001000.00000 72 D26 0.00711 -0.00323 0.000001000.00000 73 D27 0.00327 -0.01048 0.000001000.00000 74 D28 0.00188 0.00378 0.000001000.00000 75 D29 0.00828 0.00431 0.000001000.00000 76 D30 0.00444 -0.00295 0.000001000.00000 77 D31 0.18515 0.03366 0.000001000.00000 78 D32 0.06158 0.05007 0.000001000.00000 79 D33 0.23626 0.04821 0.000001000.00000 80 D34 0.11268 0.06462 0.000001000.00000 81 D35 0.09896 -0.14153 0.000001000.00000 82 D36 -0.02462 -0.12512 0.000001000.00000 83 D37 -0.11010 0.04203 0.000001000.00000 84 D38 -0.26842 -0.09307 0.000001000.00000 85 D39 -0.02203 0.09411 0.000001000.00000 86 D40 0.01628 0.01812 0.000001000.00000 87 D41 -0.14204 -0.11698 0.000001000.00000 88 D42 0.10434 0.07020 0.000001000.00000 RFO step: Lambda0=4.852021924D-05 Lambda=-1.60873908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05998275 RMS(Int)= 0.00242392 Iteration 2 RMS(Cart)= 0.00252600 RMS(Int)= 0.00080660 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00080660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60355 0.00003 0.00000 0.01726 0.01700 2.62056 R2 4.08913 0.00172 0.00000 -0.13058 -0.13062 3.95850 R3 2.02765 0.00034 0.00000 0.00275 0.00275 2.03041 R4 2.02718 0.00074 0.00000 0.00435 0.00435 2.03153 R5 2.61446 -0.00154 0.00000 -0.02061 -0.02108 2.59338 R6 2.03512 -0.00072 0.00000 -0.00414 -0.00414 2.03098 R7 4.10254 -0.00223 0.00000 -0.06052 -0.06047 4.04207 R8 2.02903 0.00003 0.00000 0.00095 0.00095 2.02998 R9 2.03014 -0.00032 0.00000 -0.00113 -0.00113 2.02901 R10 2.61163 -0.00163 0.00000 -0.01621 -0.01573 2.59591 R11 2.02904 0.00001 0.00000 0.00085 0.00085 2.02989 R12 2.03015 -0.00020 0.00000 -0.00074 -0.00074 2.02942 R13 2.60626 -0.00011 0.00000 0.01295 0.01317 2.61943 R14 2.03633 -0.00099 0.00000 -0.00651 -0.00651 2.02981 R15 2.02521 0.00094 0.00000 0.00719 0.00719 2.03240 R16 2.02738 0.00027 0.00000 0.00438 0.00438 2.03177 A1 1.79603 -0.00058 0.00000 0.01525 0.01359 1.80962 A2 2.10074 0.00001 0.00000 -0.02599 -0.02739 2.07335 A3 2.07485 -0.00028 0.00000 -0.00584 -0.00722 2.06763 A4 1.73794 0.00106 0.00000 0.04413 0.04527 1.78322 A5 1.58584 0.00045 0.00000 0.04831 0.04872 1.63456 A6 2.00972 -0.00015 0.00000 -0.01737 -0.02031 1.98941 A7 2.12105 0.00008 0.00000 0.01011 0.00856 2.12961 A8 2.05553 0.00009 0.00000 -0.01320 -0.01370 2.04183 A9 2.05607 -0.00031 0.00000 -0.01827 -0.01861 2.03746 A10 1.79370 0.00074 0.00000 0.00452 0.00304 1.79673 A11 2.08933 0.00011 0.00000 -0.01126 -0.01121 2.07812 A12 2.07766 -0.00028 0.00000 0.00570 0.00539 2.08304 A13 1.77878 -0.00087 0.00000 -0.02803 -0.02730 1.75148 A14 1.57811 0.00029 0.00000 0.04103 0.04102 1.61913 A15 2.00363 0.00007 0.00000 -0.00170 -0.00144 2.00219 A16 1.78725 0.00053 0.00000 0.01946 0.01957 1.80682 A17 1.77028 -0.00082 0.00000 -0.01154 -0.01126 1.75902 A18 1.59282 0.00011 0.00000 0.01209 0.01176 1.60458 A19 2.08804 0.00027 0.00000 0.00621 0.00617 2.09421 A20 2.07825 -0.00023 0.00000 -0.01064 -0.01088 2.06737 A21 2.00503 0.00002 0.00000 -0.00628 -0.00626 1.99876 A22 2.13520 -0.00027 0.00000 -0.02694 -0.02772 2.10748 A23 2.05202 -0.00040 0.00000 0.00306 0.00291 2.05493 A24 2.04928 0.00043 0.00000 0.00834 0.00779 2.05707 A25 1.79123 0.00005 0.00000 0.03213 0.03054 1.82177 A26 1.55318 0.00146 0.00000 0.07003 0.07078 1.62396 A27 1.76243 0.00016 0.00000 0.02016 0.01965 1.78208 A28 2.08076 0.00018 0.00000 -0.01512 -0.01840 2.06237 A29 2.08002 0.00044 0.00000 0.02023 0.01861 2.09863 A30 2.03143 -0.00139 0.00000 -0.06244 -0.06493 1.96650 D1 -1.18020 0.00083 0.00000 0.07542 0.07566 -1.10453 D2 1.61780 0.00029 0.00000 0.00147 0.00129 1.61909 D3 -3.08946 -0.00008 0.00000 0.02155 0.02280 -3.06666 D4 -0.29147 -0.00063 0.00000 -0.05240 -0.05157 -0.34304 D5 0.53511 0.00094 0.00000 0.13979 0.13927 0.67438 D6 -2.95008 0.00040 0.00000 0.06584 0.06490 -2.88518 D7 0.05656 -0.00046 0.00000 -0.10713 -0.10724 -0.05069 D8 2.14678 0.00009 0.00000 -0.10188 -0.10121 2.04557 D9 -2.09945 -0.00102 0.00000 -0.14950 -0.14909 -2.24854 D10 2.22727 -0.00024 0.00000 -0.11255 -0.11320 2.11406 D11 -1.96569 0.00031 0.00000 -0.10730 -0.10717 -2.07287 D12 0.07126 -0.00080 0.00000 -0.15493 -0.15505 -0.08379 D13 -2.03668 -0.00020 0.00000 -0.11654 -0.11664 -2.15332 D14 0.05354 0.00034 0.00000 -0.11129 -0.11061 -0.05707 D15 2.09049 -0.00076 0.00000 -0.15891 -0.15848 1.93201 D16 1.13057 0.00007 0.00000 0.00677 0.00607 1.13664 D17 3.08373 -0.00044 0.00000 -0.03028 -0.03073 3.05299 D18 -0.57507 -0.00063 0.00000 -0.04619 -0.04632 -0.62138 D19 -1.66732 0.00053 0.00000 0.07978 0.07936 -1.58797 D20 0.28583 0.00003 0.00000 0.04273 0.04256 0.32839 D21 2.91022 -0.00016 0.00000 0.02682 0.02697 2.93720 D22 0.04124 -0.00005 0.00000 -0.06936 -0.06939 -0.02815 D23 2.20763 0.00013 0.00000 -0.05954 -0.05951 2.14812 D24 -2.05608 0.00008 0.00000 -0.06455 -0.06463 -2.12071 D25 -2.13267 -0.00012 0.00000 -0.04698 -0.04714 -2.17981 D26 0.03372 0.00007 0.00000 -0.03716 -0.03726 -0.00354 D27 2.05320 0.00001 0.00000 -0.04218 -0.04238 2.01082 D28 2.13496 -0.00016 0.00000 -0.05193 -0.05174 2.08322 D29 -1.98183 0.00002 0.00000 -0.04211 -0.04187 -2.02370 D30 0.03765 -0.00003 0.00000 -0.04712 -0.04699 -0.00934 D31 -1.17258 0.00025 0.00000 0.06911 0.06984 -1.10274 D32 1.63691 -0.00051 0.00000 0.01741 0.01814 1.65505 D33 -3.11008 0.00076 0.00000 0.06706 0.06720 -3.04288 D34 -0.30059 0.00000 0.00000 0.01536 0.01550 -0.28508 D35 0.54683 0.00063 0.00000 0.09176 0.09189 0.63872 D36 -2.92686 -0.00014 0.00000 0.04007 0.04019 -2.88667 D37 1.12659 -0.00028 0.00000 0.02306 0.02293 1.14952 D38 -0.54905 -0.00208 0.00000 -0.07413 -0.07307 -0.62212 D39 3.05352 0.00014 0.00000 0.07870 0.07839 3.13191 D40 -1.68340 0.00063 0.00000 0.07562 0.07557 -1.60783 D41 2.92416 -0.00117 0.00000 -0.02158 -0.02043 2.90373 D42 0.24353 0.00105 0.00000 0.13125 0.13103 0.37457 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.186425 0.001800 NO RMS Displacement 0.059782 0.001200 NO Predicted change in Energy=-1.003731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468636 2.808302 0.159384 2 6 0 1.216243 1.645564 0.269695 3 6 0 0.681097 0.480058 0.758147 4 6 0 -0.792069 -0.022586 -0.708938 5 6 0 -0.716171 1.013000 -1.608295 6 6 0 -1.022786 2.309102 -1.224249 7 1 0 -1.813883 2.453246 -0.510046 8 1 0 -0.952038 3.114858 -1.932579 9 1 0 -0.092595 0.879795 -2.472683 10 1 0 2.070923 1.552224 -0.375201 11 1 0 0.918794 3.671901 -0.294476 12 1 0 -0.235267 3.040713 0.937984 13 1 0 -0.465409 -1.005606 -0.993203 14 1 0 -1.578148 -0.008324 0.022624 15 1 0 1.277655 -0.413213 0.746604 16 1 0 -0.045139 0.524748 1.547722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386738 0.000000 3 C 2.413375 1.372359 0.000000 4 C 3.218274 2.788147 2.138974 0.000000 5 C 2.784163 2.767889 2.799363 1.373696 0.000000 6 C 2.094750 2.772255 3.190378 2.399071 1.386140 7 H 2.405014 3.231410 3.424429 2.685778 2.117884 8 H 2.547273 3.422028 4.104791 3.371415 2.139767 9 H 3.310876 3.133704 3.346140 2.101036 1.074132 10 H 2.104954 1.074747 2.089410 3.284529 3.095024 11 H 1.074446 2.124337 3.369329 4.092440 3.386590 12 H 1.075041 2.121304 2.725623 3.522241 3.290353 13 H 4.092284 3.384016 2.566885 1.074171 2.125085 14 H 3.484453 3.256534 2.425634 1.073921 2.108554 15 H 3.373054 2.114184 1.074219 2.560263 3.399260 16 H 2.721409 2.116758 1.073706 2.439261 3.263298 6 7 8 9 10 6 C 0.000000 7 H 1.075499 0.000000 8 H 1.075165 1.790002 0.000000 9 H 2.113472 3.048037 2.454764 0.000000 10 H 3.296176 3.990205 3.742398 3.087459 0.000000 11 H 2.547829 2.999852 2.548272 3.682846 2.413907 12 H 2.414682 2.221247 2.959627 4.040121 3.042788 13 H 3.369175 3.743726 4.254111 2.425404 3.654777 14 H 2.689532 2.529552 3.737526 3.036805 3.988646 15 H 4.072749 4.399245 4.959520 3.730049 2.398054 16 H 3.438537 3.328959 4.432113 4.036331 3.038265 11 12 13 14 15 11 H 0.000000 12 H 1.802557 0.000000 13 H 4.927810 4.489448 0.000000 14 H 4.458625 3.455118 1.806839 0.000000 15 H 4.230932 3.775601 2.533008 2.973835 0.000000 16 H 3.771927 2.595767 2.995816 2.227152 1.808686 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 -1.095733 1.175849 -0.154587 2 6 0 -1.379976 -0.057997 0.410986 3 6 0 -1.024105 -1.236102 -0.196300 4 6 0 1.113446 -1.164384 -0.165656 5 6 0 1.385805 0.049867 0.416113 6 6 0 0.997872 1.231716 -0.195545 7 1 0 1.032680 1.282846 -1.269264 8 1 0 1.207377 2.177264 0.271386 9 1 0 1.564846 0.067942 1.475064 10 1 0 -1.518781 -0.085836 1.476368 11 1 0 -1.335324 2.065829 0.397651 12 1 0 -1.188022 1.284600 -1.220124 13 1 0 1.337556 -2.073930 0.360027 14 1 0 1.167714 -1.242872 -1.235330 15 1 0 -1.193622 -2.162039 0.321243 16 1 0 -1.058274 -1.307497 -1.267085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5538504 3.8057246 2.4039956 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 229.5582312070 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 -0.002048 -0.001471 -0.033703 Ang= -3.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602565719 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004587549 0.002742545 -0.002095718 2 6 0.001073261 -0.002255991 -0.002161566 3 6 0.006690453 -0.000440838 0.006642494 4 6 -0.006242058 -0.003803775 -0.004393891 5 6 0.000702106 -0.002167318 -0.000277934 6 6 -0.001329644 0.008096460 0.003273398 7 1 0.000250947 -0.001403086 0.001015289 8 1 0.002857140 -0.001309449 -0.000845458 9 1 0.000955620 0.000446373 -0.001368756 10 1 0.001962085 0.000651280 -0.000227294 11 1 -0.000253579 0.000138750 -0.000363687 12 1 -0.000990359 -0.000492283 -0.000487853 13 1 0.000164447 0.000228104 -0.000263045 14 1 0.001672646 0.000354646 0.002529577 15 1 -0.000860532 -0.000611490 0.000127539 16 1 -0.002064985 -0.000173928 -0.001103093 ------------------------------------------------------------------- Cartesian Forces: Max 0.008096460 RMS 0.002613067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067014 RMS 0.001285253 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08154 0.00562 0.01295 0.02110 0.02351 Eigenvalues --- 0.02391 0.04257 0.04440 0.05365 0.05601 Eigenvalues --- 0.06161 0.06503 0.06621 0.07022 0.07250 Eigenvalues --- 0.08006 0.08172 0.08398 0.08615 0.09470 Eigenvalues --- 0.09868 0.12802 0.14782 0.15124 0.15915 Eigenvalues --- 0.18896 0.20029 0.27129 0.36017 0.36027 Eigenvalues --- 0.36030 0.36034 0.36042 0.36043 0.36050 Eigenvalues --- 0.36241 0.36369 0.36889 0.39322 0.41606 Eigenvalues --- 0.45458 0.501131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D18 D21 R1 1 0.58255 -0.54726 -0.15152 -0.15011 -0.14402 R13 R5 A5 D3 D41 1 -0.13538 0.11844 -0.11792 0.11448 0.11407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05045 -0.14402 -0.00725 -0.08154 2 R2 -0.53308 0.58255 0.00118 0.00562 3 R3 0.00193 -0.00261 0.00181 0.01295 4 R4 0.00142 -0.00513 0.00120 0.02110 5 R5 -0.05443 0.11844 0.00054 0.02351 6 R6 -0.00059 -0.01104 -0.00016 0.02391 7 R7 0.38836 -0.54726 0.00033 0.04257 8 R8 -0.00473 -0.00005 0.00022 0.04440 9 R9 -0.00426 -0.00149 -0.00117 0.05365 10 R10 -0.06232 0.10301 0.00137 0.05601 11 R11 -0.00474 -0.00012 -0.00050 0.06161 12 R12 -0.00420 -0.00144 -0.00013 0.06503 13 R13 0.03088 -0.13538 0.00103 0.06621 14 R14 -0.00075 -0.00951 -0.00084 0.07022 15 R15 0.00168 0.00072 -0.00287 0.07250 16 R16 0.00198 0.00245 0.00151 0.08006 17 A1 0.11511 -0.08475 -0.00042 0.08172 18 A2 -0.03996 0.05080 -0.00181 0.08398 19 A3 -0.01552 0.04277 0.00148 0.08615 20 A4 0.03896 0.00745 -0.00144 0.09470 21 A5 -0.02708 -0.11792 -0.00155 0.09868 22 A6 -0.02024 0.01716 -0.00179 0.12802 23 A7 -0.01657 0.01824 0.00068 0.14782 24 A8 -0.00866 0.00411 -0.00004 0.15124 25 A9 0.00429 -0.02305 0.00066 0.15915 26 A10 -0.02349 0.11404 0.00132 0.18896 27 A11 0.03360 -0.03911 0.00128 0.20029 28 A12 0.01555 -0.04039 0.00351 0.27129 29 A13 -0.05126 -0.02466 0.00068 0.36017 30 A14 -0.05178 0.08878 0.00000 0.36027 31 A15 0.01458 -0.01235 0.00038 0.36030 32 A16 -0.03527 0.09360 -0.00039 0.36034 33 A17 -0.03537 -0.03461 0.00006 0.36042 34 A18 -0.05916 0.10574 0.00011 0.36043 35 A19 0.02916 -0.02311 -0.00006 0.36050 36 A20 0.02401 -0.04976 0.00062 0.36241 37 A21 0.01325 -0.01238 -0.00001 0.36369 38 A22 -0.02438 0.01788 0.00091 0.36889 39 A23 0.01153 -0.03057 0.00108 0.39322 40 A24 -0.00777 0.01109 0.00106 0.41606 41 A25 0.17076 -0.10704 0.00377 0.45458 42 A26 0.01896 -0.08624 0.00470 0.50113 43 A27 0.08616 -0.00814 0.000001000.00000 44 A28 0.03200 0.04048 0.000001000.00000 45 A29 -0.00052 0.05503 0.000001000.00000 46 A30 -0.20400 0.02098 0.000001000.00000 47 D1 0.06183 0.08973 0.000001000.00000 48 D2 0.00694 0.08223 0.000001000.00000 49 D3 -0.04698 0.11448 0.000001000.00000 50 D4 -0.10186 0.10698 0.000001000.00000 51 D5 0.09356 -0.08686 0.000001000.00000 52 D6 0.03867 -0.09436 0.000001000.00000 53 D7 -0.00246 -0.00493 0.000001000.00000 54 D8 0.07334 -0.01300 0.000001000.00000 55 D9 -0.11951 -0.01483 0.000001000.00000 56 D10 0.01904 0.01891 0.000001000.00000 57 D11 0.09485 0.01084 0.000001000.00000 58 D12 -0.09800 0.00901 0.000001000.00000 59 D13 -0.00249 0.00624 0.000001000.00000 60 D14 0.07331 -0.00183 0.000001000.00000 61 D15 -0.11953 -0.00367 0.000001000.00000 62 D16 -0.13963 0.01120 0.000001000.00000 63 D17 -0.20344 0.04037 0.000001000.00000 64 D18 -0.06850 -0.15152 0.000001000.00000 65 D19 -0.08198 0.01261 0.000001000.00000 66 D20 -0.14579 0.04178 0.000001000.00000 67 D21 -0.01085 -0.15011 0.000001000.00000 68 D22 0.00470 0.00690 0.000001000.00000 69 D23 0.00782 0.00399 0.000001000.00000 70 D24 0.00345 0.01086 0.000001000.00000 71 D25 -0.00302 0.01717 0.000001000.00000 72 D26 0.00009 0.01426 0.000001000.00000 73 D27 -0.00427 0.02112 0.000001000.00000 74 D28 0.00099 0.01326 0.000001000.00000 75 D29 0.00411 0.01035 0.000001000.00000 76 D30 -0.00026 0.01722 0.000001000.00000 77 D31 0.16156 -0.05251 0.000001000.00000 78 D32 0.10065 -0.05499 0.000001000.00000 79 D33 0.21688 -0.06473 0.000001000.00000 80 D34 0.15596 -0.06721 0.000001000.00000 81 D35 0.07862 0.11149 0.000001000.00000 82 D36 0.01771 0.10901 0.000001000.00000 83 D37 -0.06425 -0.04927 0.000001000.00000 84 D38 -0.20095 0.10272 0.000001000.00000 85 D39 0.17306 -0.11031 0.000001000.00000 86 D40 -0.00736 -0.03791 0.000001000.00000 87 D41 -0.14407 0.11407 0.000001000.00000 88 D42 0.22994 -0.09896 0.000001000.00000 RFO step: Lambda0=6.388759521D-04 Lambda=-1.04319729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02558658 RMS(Int)= 0.00053708 Iteration 2 RMS(Cart)= 0.00051906 RMS(Int)= 0.00020305 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62056 0.00478 0.00000 -0.00741 -0.00745 2.61311 R2 3.95850 -0.00427 0.00000 0.08013 0.08014 4.03864 R3 2.03041 0.00016 0.00000 -0.00069 -0.00069 2.02972 R4 2.03153 0.00019 0.00000 -0.00100 -0.00100 2.03053 R5 2.59338 0.00269 0.00000 0.01726 0.01719 2.61057 R6 2.03098 0.00164 0.00000 0.00319 0.00319 2.03417 R7 4.04207 0.00507 0.00000 0.00032 0.00031 4.04239 R8 2.02998 0.00003 0.00000 -0.00034 -0.00034 2.02964 R9 2.02901 0.00058 0.00000 0.00094 0.00094 2.02995 R10 2.59591 0.00252 0.00000 0.01435 0.01442 2.61033 R11 2.02989 -0.00009 0.00000 -0.00052 -0.00052 2.02937 R12 2.02942 0.00050 0.00000 0.00079 0.00079 2.03020 R13 2.61943 0.00412 0.00000 -0.00765 -0.00760 2.61182 R14 2.02981 0.00160 0.00000 0.00392 0.00392 2.03373 R15 2.03240 0.00030 0.00000 -0.00174 -0.00174 2.03066 R16 2.03177 -0.00024 0.00000 -0.00199 -0.00199 2.02978 A1 1.80962 0.00127 0.00000 -0.00652 -0.00671 1.80292 A2 2.07335 -0.00039 0.00000 0.01442 0.01406 2.08741 A3 2.06763 0.00042 0.00000 0.00788 0.00732 2.07495 A4 1.78322 -0.00058 0.00000 -0.01916 -0.01898 1.76424 A5 1.63456 -0.00126 0.00000 -0.03440 -0.03428 1.60028 A6 1.98941 0.00027 0.00000 0.01143 0.01053 1.99994 A7 2.12961 -0.00004 0.00000 -0.00294 -0.00333 2.12627 A8 2.04183 -0.00051 0.00000 0.00669 0.00652 2.04836 A9 2.03746 0.00070 0.00000 0.01018 0.01007 2.04753 A10 1.79673 -0.00081 0.00000 0.00483 0.00461 1.80135 A11 2.07812 0.00061 0.00000 0.00898 0.00894 2.08706 A12 2.08304 0.00048 0.00000 -0.00653 -0.00655 2.07649 A13 1.75148 0.00062 0.00000 0.00958 0.00963 1.76110 A14 1.61913 -0.00181 0.00000 -0.01934 -0.01938 1.59975 A15 2.00219 -0.00009 0.00000 -0.00069 -0.00065 2.00154 A16 1.80682 -0.00052 0.00000 -0.00186 -0.00177 1.80505 A17 1.75902 0.00054 0.00000 0.00278 0.00283 1.76185 A18 1.60458 -0.00192 0.00000 -0.00938 -0.00948 1.59511 A19 2.09421 -0.00003 0.00000 -0.00431 -0.00435 2.08986 A20 2.06737 0.00088 0.00000 0.00626 0.00625 2.07362 A21 1.99876 0.00012 0.00000 0.00260 0.00260 2.00137 A22 2.10748 0.00042 0.00000 0.01390 0.01390 2.12138 A23 2.05493 0.00023 0.00000 -0.00352 -0.00353 2.05141 A24 2.05707 -0.00063 0.00000 -0.00577 -0.00587 2.05120 A25 1.82177 0.00071 0.00000 -0.01694 -0.01719 1.80457 A26 1.62396 -0.00050 0.00000 -0.03203 -0.03184 1.59212 A27 1.78208 -0.00061 0.00000 -0.01345 -0.01363 1.76845 A28 2.06237 -0.00059 0.00000 0.01108 0.01031 2.07268 A29 2.09863 -0.00071 0.00000 -0.00693 -0.00751 2.09112 A30 1.96650 0.00157 0.00000 0.03335 0.03273 1.99923 D1 -1.10453 -0.00011 0.00000 -0.02488 -0.02487 -1.12940 D2 1.61909 0.00044 0.00000 0.01494 0.01488 1.63398 D3 -3.06666 -0.00008 0.00000 -0.00362 -0.00338 -3.07004 D4 -0.34304 0.00047 0.00000 0.03620 0.03637 -0.30666 D5 0.67438 -0.00069 0.00000 -0.06703 -0.06722 0.60716 D6 -2.88518 -0.00014 0.00000 -0.02722 -0.02746 -2.91264 D7 -0.05069 0.00041 0.00000 0.04348 0.04347 -0.00722 D8 2.04557 -0.00022 0.00000 0.04111 0.04129 2.08685 D9 -2.24854 0.00118 0.00000 0.06527 0.06535 -2.18319 D10 2.11406 0.00026 0.00000 0.04835 0.04813 2.16219 D11 -2.07287 -0.00037 0.00000 0.04598 0.04595 -2.02692 D12 -0.08379 0.00103 0.00000 0.07014 0.07002 -0.01377 D13 -2.15332 0.00010 0.00000 0.04761 0.04758 -2.10574 D14 -0.05707 -0.00053 0.00000 0.04525 0.04540 -0.01167 D15 1.93201 0.00087 0.00000 0.06940 0.06947 2.00148 D16 1.13664 -0.00117 0.00000 -0.00316 -0.00330 1.13333 D17 3.05299 -0.00068 0.00000 0.01584 0.01582 3.06881 D18 -0.62138 0.00134 0.00000 0.01924 0.01921 -0.60217 D19 -1.58797 -0.00145 0.00000 -0.04211 -0.04225 -1.63021 D20 0.32839 -0.00096 0.00000 -0.02310 -0.02312 0.30526 D21 2.93720 0.00106 0.00000 -0.01971 -0.01973 2.91747 D22 -0.02815 0.00014 0.00000 0.02586 0.02591 -0.00224 D23 2.14812 0.00013 0.00000 0.02155 0.02161 2.16972 D24 -2.12071 -0.00012 0.00000 0.02244 0.02248 -2.09822 D25 -2.17981 -0.00047 0.00000 0.01050 0.01047 -2.16934 D26 -0.00354 -0.00048 0.00000 0.00619 0.00617 0.00262 D27 2.01082 -0.00073 0.00000 0.00708 0.00704 2.01786 D28 2.08322 -0.00006 0.00000 0.01423 0.01425 2.09747 D29 -2.02370 -0.00007 0.00000 0.00992 0.00994 -2.01376 D30 -0.00934 -0.00032 0.00000 0.01081 0.01082 0.00148 D31 -1.10274 0.00055 0.00000 -0.02798 -0.02783 -1.13058 D32 1.65505 0.00047 0.00000 -0.01608 -0.01594 1.63912 D33 -3.04288 0.00026 0.00000 -0.02806 -0.02803 -3.07090 D34 -0.28508 0.00018 0.00000 -0.01616 -0.01613 -0.30121 D35 0.63872 -0.00173 0.00000 -0.03810 -0.03805 0.60067 D36 -2.88667 -0.00182 0.00000 -0.02619 -0.02615 -2.91282 D37 1.14952 -0.00017 0.00000 -0.01442 -0.01444 1.13508 D38 -0.62212 0.00022 0.00000 0.02984 0.03008 -0.59203 D39 3.13191 -0.00079 0.00000 -0.04794 -0.04800 3.08391 D40 -1.60783 -0.00027 0.00000 -0.02683 -0.02684 -1.63466 D41 2.90373 0.00012 0.00000 0.01743 0.01769 2.92141 D42 0.37457 -0.00089 0.00000 -0.06035 -0.06040 0.31417 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.075811 0.001800 NO RMS Displacement 0.025586 0.001200 NO Predicted change in Energy=-2.296059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471489 2.807722 0.181078 2 6 0 1.225061 1.651155 0.262403 3 6 0 0.697068 0.470216 0.747197 4 6 0 -0.804971 -0.021781 -0.694236 5 6 0 -0.726099 1.013290 -1.605540 6 6 0 -1.034999 2.313196 -1.251884 7 1 0 -1.811219 2.481475 -0.528083 8 1 0 -0.913143 3.104684 -1.967718 9 1 0 -0.102871 0.867988 -2.470809 10 1 0 2.093767 1.581225 -0.369395 11 1 0 0.897366 3.688311 -0.262595 12 1 0 -0.266629 3.000595 0.937751 13 1 0 -0.496091 -1.009316 -0.981671 14 1 0 -1.572501 0.007146 0.056938 15 1 0 1.293492 -0.422872 0.732032 16 1 0 -0.029876 0.510746 1.537023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.415638 1.381455 0.000000 4 C 3.225153 2.799089 2.139138 0.000000 5 C 2.801108 2.775447 2.802803 1.381328 0.000000 6 C 2.137157 2.799863 3.223811 2.411638 1.382117 7 H 2.412489 3.245504 3.458758 2.703041 2.119898 8 H 2.573463 3.414396 4.111443 3.377608 2.130748 9 H 3.335410 3.138025 3.339714 2.107331 1.076205 10 H 2.106917 1.076434 2.105205 3.328338 3.130855 11 H 1.074083 2.129087 3.378747 4.104759 3.405125 12 H 1.074511 2.121845 2.714377 3.476773 3.260188 13 H 4.105846 3.404143 2.569363 1.073895 2.129096 14 H 3.469370 3.251358 2.416988 1.074337 2.119564 15 H 3.378753 2.127632 1.074038 2.568786 3.406692 16 H 2.714047 2.121333 1.074204 2.421338 3.257757 6 7 8 9 10 6 C 0.000000 7 H 1.074580 0.000000 8 H 1.074113 1.807616 0.000000 9 H 2.107905 3.048930 2.431552 0.000000 10 H 3.332228 4.010555 3.730559 3.122478 0.000000 11 H 2.569760 2.977140 2.554605 3.718992 2.425406 12 H 2.420209 2.191783 2.978349 4.024066 3.048723 13 H 3.376762 3.757782 4.251025 2.428256 3.713914 14 H 2.705511 2.553731 3.758819 3.048010 4.012606 15 H 4.104127 4.434225 4.959993 3.724827 2.422806 16 H 3.469452 3.364761 4.448807 4.024384 3.047985 11 12 13 14 15 11 H 0.000000 12 H 1.807945 0.000000 13 H 4.952423 4.451541 0.000000 14 H 4.444470 3.382583 1.808469 0.000000 15 H 4.248296 3.767814 2.546232 2.975664 0.000000 16 H 3.767667 2.571872 2.978551 2.196351 1.808578 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 -1.067978 1.209334 -0.175258 2 6 0 -1.387048 -0.000148 0.414214 3 6 0 -1.070841 -1.206297 -0.180459 4 6 0 1.068295 -1.206849 -0.177449 5 6 0 1.388399 -0.000704 0.414846 6 6 0 1.069166 1.204787 -0.181081 7 1 0 1.089303 1.272766 -1.253320 8 1 0 1.283439 2.125706 0.328540 9 1 0 1.565764 0.000781 1.476334 10 1 0 -1.556711 -0.002960 1.477189 11 1 0 -1.271086 2.124765 0.348562 12 1 0 -1.102401 1.289913 -1.246191 13 1 0 1.271258 -2.125284 0.340754 14 1 0 1.095897 -1.280952 -1.248872 15 1 0 -1.274974 -2.123520 0.339721 16 1 0 -1.100452 -1.281953 -1.251587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310794 3.7656741 2.3824435 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 228.8617266083 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.000959 0.001401 0.018494 Ang= 2.13 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) = -231.602787220 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 0.000310253 -0.000612910 -0.000003399 2 6 -0.000232673 0.000350110 0.000231787 3 6 0.000619303 0.000569117 -0.000039248 4 6 -0.000218836 0.000096805 -0.000213757 5 6 -0.000654393 -0.000008122 0.000125952 6 6 -0.000161886 0.000023247 0.000597041 7 1 -0.000143773 -0.000182417 -0.000379785 8 1 0.000491088 -0.000213354 0.000054518 9 1 -0.000046286 0.000002817 -0.000118302 10 1 0.000053265 0.000103625 0.000064401 11 1 0.000103801 -0.000133391 0.000035555 12 1 -0.000023484 -0.000220884 -0.000170127 13 1 -0.000018613 0.000036578 -0.000172194 14 1 0.000102334 0.000008021 0.000009952 15 1 -0.000001114 0.000085230 0.000087531 16 1 -0.000178985 0.000095529 -0.000109926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654393 RMS 0.000253378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937439 RMS 0.000192246 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07789 0.00564 0.01196 0.02086 0.02327 Eigenvalues --- 0.02376 0.04190 0.04511 0.05322 0.05578 Eigenvalues --- 0.06240 0.06389 0.06565 0.07003 0.07215 Eigenvalues --- 0.07969 0.08229 0.08439 0.08612 0.09395 Eigenvalues --- 0.09862 0.12732 0.14955 0.15201 0.15818 Eigenvalues --- 0.18922 0.19934 0.27175 0.36019 0.36027 Eigenvalues --- 0.36031 0.36034 0.36042 0.36043 0.36050 Eigenvalues --- 0.36244 0.36369 0.36891 0.39388 0.41636 Eigenvalues --- 0.45501 0.502491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D18 D21 R1 1 0.57962 -0.54566 -0.15342 -0.15019 -0.14526 R13 A5 R5 D3 D41 1 -0.13492 -0.12125 0.11796 0.11637 0.11513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04984 -0.14526 -0.00030 -0.07789 2 R2 -0.53599 0.57962 0.00016 0.00564 3 R3 0.00179 -0.00282 0.00036 0.01196 4 R4 0.00122 -0.00567 0.00005 0.02086 5 R5 -0.05371 0.11796 0.00003 0.02327 6 R6 -0.00015 -0.01019 -0.00006 0.02376 7 R7 0.39207 -0.54566 -0.00001 0.04190 8 R8 -0.00496 -0.00027 -0.00030 0.04511 9 R9 -0.00430 -0.00100 -0.00013 0.05322 10 R10 -0.06191 0.10385 0.00006 0.05578 11 R11 -0.00500 -0.00010 -0.00006 0.06240 12 R12 -0.00426 -0.00142 -0.00021 0.06389 13 R13 0.03075 -0.13492 0.00004 0.06565 14 R14 -0.00021 -0.00843 0.00006 0.07003 15 R15 0.00138 -0.00002 -0.00009 0.07215 16 R16 0.00166 0.00173 0.00015 0.07969 17 A1 0.12163 -0.08202 0.00007 0.08229 18 A2 -0.03676 0.04635 -0.00011 0.08439 19 A3 -0.01100 0.03838 0.00000 0.08612 20 A4 0.03522 0.00877 -0.00037 0.09395 21 A5 -0.03660 -0.12125 -0.00032 0.09862 22 A6 -0.01705 0.01381 -0.00015 0.12732 23 A7 -0.01504 0.01465 0.00016 0.14955 24 A8 -0.00873 0.00470 -0.00001 0.15201 25 A9 0.00542 -0.02066 0.00017 0.15818 26 A10 -0.02137 0.11492 0.00021 0.18922 27 A11 0.03534 -0.03944 0.00065 0.19934 28 A12 0.01535 -0.04004 -0.00017 0.27175 29 A13 -0.05088 -0.02349 -0.00016 0.36019 30 A14 -0.05811 0.08860 -0.00008 0.36027 31 A15 0.01421 -0.01239 -0.00007 0.36031 32 A16 -0.03380 0.09496 -0.00011 0.36034 33 A17 -0.03667 -0.03248 -0.00004 0.36042 34 A18 -0.06340 0.10534 -0.00009 0.36043 35 A19 0.02945 -0.02473 -0.00004 0.36050 36 A20 0.02443 -0.04862 -0.00022 0.36244 37 A21 0.01336 -0.01215 -0.00002 0.36369 38 A22 -0.02405 0.01807 0.00026 0.36891 39 A23 0.01178 -0.03016 -0.00050 0.39388 40 A24 -0.00804 0.01058 0.00015 0.41636 41 A25 0.17057 -0.10542 -0.00039 0.45501 42 A26 0.01221 -0.08673 -0.00117 0.50249 43 A27 0.08844 -0.01080 0.000001000.00000 44 A28 0.03726 0.03387 0.000001000.00000 45 A29 0.00247 0.04973 0.000001000.00000 46 A30 -0.18841 0.02023 0.000001000.00000 47 D1 0.06603 0.09175 0.000001000.00000 48 D2 0.01269 0.08332 0.000001000.00000 49 D3 -0.04561 0.11637 0.000001000.00000 50 D4 -0.09895 0.10793 0.000001000.00000 51 D5 0.09170 -0.08884 0.000001000.00000 52 D6 0.03836 -0.09728 0.000001000.00000 53 D7 0.00394 -0.00565 0.000001000.00000 54 D8 0.07385 -0.01239 0.000001000.00000 55 D9 -0.10629 -0.01299 0.000001000.00000 56 D10 0.02666 0.01645 0.000001000.00000 57 D11 0.09658 0.00971 0.000001000.00000 58 D12 -0.08356 0.00910 0.000001000.00000 59 D13 0.00513 0.00372 0.000001000.00000 60 D14 0.07505 -0.00302 0.000001000.00000 61 D15 -0.10509 -0.00362 0.000001000.00000 62 D16 -0.14838 0.00777 0.000001000.00000 63 D17 -0.20990 0.04026 0.000001000.00000 64 D18 -0.07148 -0.15342 0.000001000.00000 65 D19 -0.09216 0.01099 0.000001000.00000 66 D20 -0.15368 0.04349 0.000001000.00000 67 D21 -0.01526 -0.15019 0.000001000.00000 68 D22 0.00706 0.01003 0.000001000.00000 69 D23 0.01060 0.00687 0.000001000.00000 70 D24 0.00561 0.01433 0.000001000.00000 71 D25 -0.00233 0.01806 0.000001000.00000 72 D26 0.00121 0.01490 0.000001000.00000 73 D27 -0.00378 0.02236 0.000001000.00000 74 D28 0.00261 0.01354 0.000001000.00000 75 D29 0.00615 0.01038 0.000001000.00000 76 D30 0.00117 0.01784 0.000001000.00000 77 D31 0.16555 -0.05096 0.000001000.00000 78 D32 0.10285 -0.05369 0.000001000.00000 79 D33 0.22104 -0.06563 0.000001000.00000 80 D34 0.15834 -0.06835 0.000001000.00000 81 D35 0.07817 0.11470 0.000001000.00000 82 D36 0.01547 0.11197 0.000001000.00000 83 D37 -0.07234 -0.05023 0.000001000.00000 84 D38 -0.20020 0.10413 0.000001000.00000 85 D39 0.16069 -0.11464 0.000001000.00000 86 D40 -0.01368 -0.03923 0.000001000.00000 87 D41 -0.14153 0.11513 0.000001000.00000 88 D42 0.21935 -0.10364 0.000001000.00000 RFO step: Lambda0=1.173676306D-06 Lambda=-2.91595293D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456579 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 -0.00094 0.00000 -0.00379 -0.00379 2.60932 R2 4.03864 0.00000 0.00000 0.00992 0.00992 4.04856 R3 2.02972 -0.00008 0.00000 -0.00045 -0.00045 2.02927 R4 2.03053 -0.00014 0.00000 -0.00061 -0.00061 2.02992 R5 2.61057 -0.00055 0.00000 -0.00123 -0.00124 2.60933 R6 2.03417 0.00000 0.00000 0.00002 0.00002 2.03419 R7 4.04239 0.00058 0.00000 0.00617 0.00617 4.04856 R8 2.02964 -0.00007 0.00000 -0.00032 -0.00032 2.02932 R9 2.02995 0.00004 0.00000 0.00005 0.00005 2.03000 R10 2.61033 -0.00036 0.00000 -0.00060 -0.00060 2.60973 R11 2.02937 0.00001 0.00000 -0.00004 -0.00004 2.02933 R12 2.03020 -0.00007 0.00000 -0.00027 -0.00027 2.02993 R13 2.61182 -0.00040 0.00000 -0.00179 -0.00179 2.61004 R14 2.03373 0.00007 0.00000 0.00039 0.00039 2.03412 R15 2.03066 -0.00018 0.00000 -0.00097 -0.00097 2.02969 R16 2.02978 -0.00014 0.00000 -0.00067 -0.00067 2.02911 A1 1.80292 0.00028 0.00000 -0.00038 -0.00039 1.80253 A2 2.08741 -0.00019 0.00000 0.00042 0.00042 2.08783 A3 2.07495 0.00004 0.00000 -0.00001 -0.00002 2.07494 A4 1.76424 0.00007 0.00000 -0.00179 -0.00178 1.76246 A5 1.60028 -0.00030 0.00000 -0.00345 -0.00345 1.59683 A6 1.99994 0.00013 0.00000 0.00247 0.00247 2.00241 A7 2.12627 -0.00030 0.00000 -0.00286 -0.00286 2.12341 A8 2.04836 0.00007 0.00000 0.00172 0.00172 2.05008 A9 2.04753 0.00022 0.00000 0.00269 0.00269 2.05022 A10 1.80135 0.00026 0.00000 0.00092 0.00091 1.80226 A11 2.08706 -0.00007 0.00000 0.00092 0.00091 2.08797 A12 2.07649 -0.00002 0.00000 -0.00150 -0.00150 2.07500 A13 1.76110 0.00006 0.00000 0.00322 0.00322 1.76432 A14 1.59975 -0.00030 0.00000 -0.00447 -0.00447 1.59528 A15 2.00154 0.00007 0.00000 0.00060 0.00060 2.00214 A16 1.80505 -0.00011 0.00000 -0.00163 -0.00163 1.80342 A17 1.76185 0.00019 0.00000 0.00233 0.00233 1.76418 A18 1.59511 -0.00007 0.00000 -0.00093 -0.00093 1.59417 A19 2.08986 -0.00006 0.00000 -0.00122 -0.00122 2.08864 A20 2.07362 0.00002 0.00000 0.00072 0.00072 2.07433 A21 2.00137 0.00004 0.00000 0.00072 0.00072 2.00209 A22 2.12138 -0.00021 0.00000 0.00142 0.00142 2.12280 A23 2.05141 0.00007 0.00000 -0.00048 -0.00048 2.05093 A24 2.05120 0.00009 0.00000 -0.00079 -0.00079 2.05041 A25 1.80457 0.00013 0.00000 -0.00144 -0.00145 1.80312 A26 1.59212 0.00020 0.00000 0.00126 0.00126 1.59338 A27 1.76845 -0.00021 0.00000 -0.00432 -0.00433 1.76412 A28 2.07268 -0.00013 0.00000 0.00137 0.00137 2.07405 A29 2.09112 -0.00007 0.00000 -0.00275 -0.00276 2.08836 A30 1.99923 0.00014 0.00000 0.00404 0.00404 2.00327 D1 -1.12940 0.00017 0.00000 -0.00538 -0.00538 -1.13478 D2 1.63398 0.00016 0.00000 -0.00014 -0.00014 1.63384 D3 -3.07004 -0.00001 0.00000 -0.00309 -0.00309 -3.07313 D4 -0.30666 -0.00003 0.00000 0.00215 0.00215 -0.30451 D5 0.60716 0.00000 0.00000 -0.00971 -0.00971 0.59745 D6 -2.91264 -0.00002 0.00000 -0.00447 -0.00447 -2.91712 D7 -0.00722 0.00006 0.00000 0.00751 0.00751 0.00029 D8 2.08685 0.00001 0.00000 0.00906 0.00906 2.09592 D9 -2.18319 0.00017 0.00000 0.01299 0.01299 -2.17020 D10 2.16219 -0.00001 0.00000 0.00707 0.00707 2.16927 D11 -2.02692 -0.00006 0.00000 0.00863 0.00862 -2.01829 D12 -0.01377 0.00010 0.00000 0.01255 0.01255 -0.00122 D13 -2.10574 0.00006 0.00000 0.00859 0.00859 -2.09715 D14 -0.01167 0.00001 0.00000 0.01014 0.01014 -0.00152 D15 2.00148 0.00017 0.00000 0.01407 0.01407 2.01555 D16 1.13333 -0.00020 0.00000 0.00118 0.00118 1.13452 D17 3.06881 0.00003 0.00000 0.00625 0.00624 3.07506 D18 -0.60217 0.00000 0.00000 0.00644 0.00644 -0.59573 D19 -1.63021 -0.00015 0.00000 -0.00386 -0.00386 -1.63407 D20 0.30526 0.00007 0.00000 0.00120 0.00120 0.30647 D21 2.91747 0.00005 0.00000 0.00140 0.00140 2.91887 D22 -0.00224 0.00001 0.00000 0.00232 0.00232 0.00008 D23 2.16972 -0.00002 0.00000 0.00131 0.00131 2.17103 D24 -2.09822 0.00002 0.00000 0.00211 0.00211 -2.09611 D25 -2.16934 -0.00004 0.00000 -0.00038 -0.00038 -2.16972 D26 0.00262 -0.00007 0.00000 -0.00139 -0.00139 0.00123 D27 2.01786 -0.00003 0.00000 -0.00059 -0.00059 2.01727 D28 2.09747 -0.00005 0.00000 -0.00038 -0.00037 2.09709 D29 -2.01376 -0.00008 0.00000 -0.00139 -0.00139 -2.01514 D30 0.00148 -0.00004 0.00000 -0.00058 -0.00058 0.00090 D31 -1.13058 0.00018 0.00000 -0.00260 -0.00259 -1.13317 D32 1.63912 0.00005 0.00000 -0.00232 -0.00232 1.63680 D33 -3.07090 0.00005 0.00000 -0.00377 -0.00377 -3.07467 D34 -0.30121 -0.00008 0.00000 -0.00349 -0.00349 -0.30470 D35 0.60067 0.00003 0.00000 -0.00443 -0.00443 0.59623 D36 -2.91282 -0.00010 0.00000 -0.00416 -0.00416 -2.91698 D37 1.13508 -0.00007 0.00000 -0.00218 -0.00218 1.13290 D38 -0.59203 -0.00035 0.00000 -0.00326 -0.00326 -0.59530 D39 3.08391 -0.00027 0.00000 -0.00994 -0.00994 3.07397 D40 -1.63466 0.00006 0.00000 -0.00252 -0.00252 -1.63718 D41 2.92141 -0.00021 0.00000 -0.00360 -0.00360 2.91781 D42 0.31417 -0.00014 0.00000 -0.01028 -0.01027 0.30390 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.018019 0.001800 NO RMS Displacement 0.004566 0.001200 NO Predicted change in Energy=-1.401636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472025 2.805710 0.184914 2 6 0 1.227262 1.652245 0.260553 3 6 0 0.700636 0.471604 0.745695 4 6 0 -0.808018 -0.021541 -0.693284 5 6 0 -0.728600 1.012711 -1.604989 6 6 0 -1.036479 2.312645 -1.254252 7 1 0 -1.814372 2.484404 -0.533836 8 1 0 -0.904122 3.101674 -1.970407 9 1 0 -0.105214 0.866058 -2.470171 10 1 0 2.096506 1.585756 -0.370894 11 1 0 0.894631 3.688905 -0.256124 12 1 0 -0.269197 2.991060 0.939972 13 1 0 -0.502419 -1.009606 -0.982329 14 1 0 -1.572747 0.009498 0.060451 15 1 0 1.297713 -0.420884 0.733047 16 1 0 -0.027759 0.513540 1.534144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380792 0.000000 3 C 2.411388 1.380801 0.000000 4 C 3.225383 2.802450 2.142403 0.000000 5 C 2.803587 2.777524 2.803788 1.381011 0.000000 6 C 2.142405 2.802728 3.225956 2.411495 1.381171 7 H 2.418150 3.251934 3.466097 2.705168 2.119470 8 H 2.574254 3.408933 4.107278 3.375612 2.127935 9 H 3.338403 3.138540 3.338680 2.106915 1.076409 10 H 2.106217 1.076444 2.106314 3.335207 3.135697 11 H 1.073845 2.127342 3.375248 4.105793 3.408273 12 H 1.074186 2.119770 2.706655 3.468951 3.256032 13 H 4.107144 3.409105 2.574372 1.073876 2.128058 14 H 3.466321 3.252492 2.418961 1.074192 2.119602 15 H 3.375370 2.127458 1.073869 2.574490 3.409920 16 H 2.706335 2.119849 1.074230 2.420032 3.254921 6 7 8 9 10 6 C 0.000000 7 H 1.074066 0.000000 8 H 1.073761 1.809231 0.000000 9 H 2.106734 3.047894 2.426108 0.000000 10 H 3.335309 4.016103 3.722931 3.126100 0.000000 11 H 2.572846 2.977691 2.553256 3.724267 2.425059 12 H 2.421485 2.194624 2.980885 4.021393 3.047918 13 H 3.375872 3.759052 4.247386 2.426842 3.723462 14 H 2.705645 2.556701 3.759388 3.048178 4.016723 15 H 4.107310 4.441932 4.956325 3.726262 2.425565 16 H 3.468350 3.369397 4.443910 4.020548 3.048167 11 12 13 14 15 11 H 0.000000 12 H 1.808902 0.000000 13 H 4.955313 4.444655 0.000000 14 H 4.441419 3.370833 1.808746 0.000000 15 H 4.246328 3.760238 2.555304 2.979455 0.000000 16 H 3.760160 2.559187 2.979583 2.193814 1.808806 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 -1.070228 1.206582 -0.178667 2 6 0 -1.388216 0.001282 0.415236 3 6 0 -1.072646 -1.204804 -0.178381 4 6 0 1.069757 -1.206623 -0.178955 5 6 0 1.389307 -0.001274 0.414520 6 6 0 1.072176 1.204870 -0.179011 7 1 0 1.096318 1.277184 -1.250368 8 1 0 1.279285 2.122463 0.338764 9 1 0 1.565481 -0.001176 1.476414 10 1 0 -1.560617 0.001661 1.477785 11 1 0 -1.273970 2.124239 0.340504 12 1 0 -1.098304 1.280572 -1.249935 13 1 0 1.275493 -2.124921 0.338357 14 1 0 1.094517 -1.279516 -1.250385 15 1 0 -1.279809 -2.122085 0.340150 16 1 0 -1.099296 -1.278615 -1.249741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377121 3.7563451 2.3808247 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 228.8501849987 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000291 0.000069 Ang= 0.04 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) = -231.602797839 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000072933 0.000432321 -0.000389297 2 6 0.000270211 0.000054042 0.000123019 3 6 -0.000063691 -0.000506718 -0.000049075 4 6 0.000191761 -0.000276426 0.000173978 5 6 -0.000225063 0.000101072 -0.000136580 6 6 0.000297988 0.000021065 0.000142458 7 1 -0.000174717 0.000107516 -0.000055440 8 1 -0.000013957 0.000141644 0.000012639 9 1 -0.000100682 -0.000045016 0.000007966 10 1 0.000026051 0.000021505 0.000153894 11 1 -0.000040885 0.000105924 0.000019114 12 1 -0.000061826 0.000008657 -0.000021115 13 1 0.000058423 -0.000026760 0.000040400 14 1 -0.000053421 -0.000043513 -0.000013396 15 1 -0.000078530 -0.000107320 -0.000043469 16 1 0.000041271 0.000012006 0.000034902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506718 RMS 0.000157065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544034 RMS 0.000115111 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07591 0.00425 0.01083 0.02083 0.02341 Eigenvalues --- 0.02479 0.04189 0.04446 0.05313 0.05586 Eigenvalues --- 0.06255 0.06336 0.06568 0.07002 0.07238 Eigenvalues --- 0.07946 0.08235 0.08447 0.08607 0.09429 Eigenvalues --- 0.09903 0.12717 0.14969 0.15208 0.15805 Eigenvalues --- 0.18908 0.19869 0.27308 0.36023 0.36028 Eigenvalues --- 0.36031 0.36035 0.36042 0.36044 0.36052 Eigenvalues --- 0.36260 0.36369 0.36936 0.39465 0.41632 Eigenvalues --- 0.45661 0.504541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D18 D21 R1 1 0.57675 -0.54370 -0.15390 -0.15234 -0.13989 R13 A5 R5 D39 D3 1 -0.13198 -0.12506 0.12238 -0.11972 0.11515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04934 -0.13989 0.00005 -0.07591 2 R2 -0.53617 0.57675 0.00002 0.00425 3 R3 0.00171 -0.00234 -0.00003 0.01083 4 R4 0.00112 -0.00555 0.00001 0.02083 5 R5 -0.05408 0.12238 0.00006 0.02341 6 R6 -0.00015 -0.01001 -0.00017 0.02479 7 R7 0.39353 -0.54370 0.00006 0.04189 8 R8 -0.00503 0.00009 -0.00007 0.04446 9 R9 -0.00431 -0.00078 -0.00001 0.05313 10 R10 -0.06221 0.10676 -0.00005 0.05586 11 R11 -0.00503 0.00011 -0.00011 0.06255 12 R12 -0.00432 -0.00103 -0.00010 0.06336 13 R13 0.03055 -0.13198 0.00006 0.06568 14 R14 -0.00016 -0.00809 -0.00005 0.07002 15 R15 0.00123 0.00061 0.00005 0.07238 16 R16 0.00155 0.00225 0.00011 0.07946 17 A1 0.12246 -0.08151 -0.00002 0.08235 18 A2 -0.03663 0.04795 0.00006 0.08447 19 A3 -0.01063 0.03773 -0.00008 0.08607 20 A4 0.03492 0.00820 0.00012 0.09429 21 A5 -0.03761 -0.12506 0.00011 0.09903 22 A6 -0.01656 0.01353 -0.00004 0.12717 23 A7 -0.01506 0.01592 0.00000 0.14969 24 A8 -0.00867 0.00410 0.00005 0.15208 25 A9 0.00571 -0.02071 0.00005 0.15805 26 A10 -0.02105 0.11481 0.00003 0.18908 27 A11 0.03556 -0.03766 0.00004 0.19869 28 A12 0.01521 -0.04068 0.00056 0.27308 29 A13 -0.05050 -0.02264 0.00006 0.36023 30 A14 -0.05927 0.08654 -0.00004 0.36028 31 A15 0.01430 -0.01293 0.00002 0.36031 32 A16 -0.03391 0.09433 0.00003 0.36035 33 A17 -0.03650 -0.03184 0.00000 0.36042 34 A18 -0.06386 0.10500 -0.00002 0.36044 35 A19 0.02945 -0.02493 0.00006 0.36052 36 A20 0.02441 -0.04794 0.00014 0.36260 37 A21 0.01355 -0.01241 -0.00004 0.36369 38 A22 -0.02427 0.02154 -0.00028 0.36936 39 A23 0.01187 -0.03182 0.00027 0.39465 40 A24 -0.00801 0.00938 0.00012 0.41632 41 A25 0.17088 -0.10516 0.00055 0.45661 42 A26 0.01204 -0.08872 0.00046 0.50454 43 A27 0.08824 -0.01257 0.000001000.00000 44 A28 0.03727 0.03404 0.000001000.00000 45 A29 0.00291 0.04850 0.000001000.00000 46 A30 -0.18694 0.02206 0.000001000.00000 47 D1 0.06607 0.09090 0.000001000.00000 48 D2 0.01306 0.08429 0.000001000.00000 49 D3 -0.04582 0.11515 0.000001000.00000 50 D4 -0.09882 0.10854 0.000001000.00000 51 D5 0.09103 -0.09402 0.000001000.00000 52 D6 0.03803 -0.10063 0.000001000.00000 53 D7 0.00480 -0.00058 0.000001000.00000 54 D8 0.07489 -0.00773 0.000001000.00000 55 D9 -0.10367 -0.00680 0.000001000.00000 56 D10 0.02750 0.02338 0.000001000.00000 57 D11 0.09759 0.01624 0.000001000.00000 58 D12 -0.08096 0.01716 0.000001000.00000 59 D13 0.00620 0.00981 0.000001000.00000 60 D14 0.07629 0.00266 0.000001000.00000 61 D15 -0.10226 0.00359 0.000001000.00000 62 D16 -0.14918 0.00411 0.000001000.00000 63 D17 -0.20993 0.03866 0.000001000.00000 64 D18 -0.07118 -0.15390 0.000001000.00000 65 D19 -0.09325 0.00568 0.000001000.00000 66 D20 -0.15400 0.04023 0.000001000.00000 67 D21 -0.01525 -0.15234 0.000001000.00000 68 D22 0.00716 0.01417 0.000001000.00000 69 D23 0.01071 0.01096 0.000001000.00000 70 D24 0.00568 0.01838 0.000001000.00000 71 D25 -0.00248 0.01944 0.000001000.00000 72 D26 0.00107 0.01622 0.000001000.00000 73 D27 -0.00396 0.02365 0.000001000.00000 74 D28 0.00251 0.01563 0.000001000.00000 75 D29 0.00606 0.01242 0.000001000.00000 76 D30 0.00103 0.01984 0.000001000.00000 77 D31 0.16610 -0.05202 0.000001000.00000 78 D32 0.10303 -0.05321 0.000001000.00000 79 D33 0.22140 -0.06686 0.000001000.00000 80 D34 0.15833 -0.06805 0.000001000.00000 81 D35 0.07804 0.11318 0.000001000.00000 82 D36 0.01497 0.11199 0.000001000.00000 83 D37 -0.07301 -0.05321 0.000001000.00000 84 D38 -0.20115 0.10358 0.000001000.00000 85 D39 0.15827 -0.11972 0.000001000.00000 86 D40 -0.01399 -0.04367 0.000001000.00000 87 D41 -0.14214 0.11313 0.000001000.00000 88 D42 0.21728 -0.11017 0.000001000.00000 RFO step: Lambda0=3.667692402D-08 Lambda=-5.61416222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121319 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60932 0.00054 0.00000 0.00180 0.00180 2.61112 R2 4.04856 -0.00004 0.00000 -0.00438 -0.00438 4.04418 R3 2.02927 0.00006 0.00000 0.00019 0.00019 2.02946 R4 2.02992 0.00003 0.00000 0.00008 0.00008 2.03000 R5 2.60933 0.00053 0.00000 0.00096 0.00096 2.61029 R6 2.03419 -0.00007 0.00000 -0.00015 -0.00015 2.03404 R7 4.04856 -0.00006 0.00000 -0.00274 -0.00274 4.04581 R8 2.02932 0.00005 0.00000 0.00013 0.00013 2.02945 R9 2.03000 0.00000 0.00000 0.00000 0.00000 2.03001 R10 2.60973 0.00036 0.00000 0.00049 0.00049 2.61022 R11 2.02933 0.00003 0.00000 0.00010 0.00010 2.02943 R12 2.02993 0.00003 0.00000 0.00007 0.00007 2.03000 R13 2.61004 0.00027 0.00000 0.00092 0.00092 2.61095 R14 2.03412 -0.00006 0.00000 -0.00011 -0.00011 2.03401 R15 2.02969 0.00011 0.00000 0.00030 0.00030 2.02999 R16 2.02911 0.00009 0.00000 0.00030 0.00030 2.02941 A1 1.80253 -0.00005 0.00000 0.00034 0.00034 1.80287 A2 2.08783 0.00005 0.00000 0.00084 0.00084 2.08867 A3 2.07494 0.00001 0.00000 -0.00062 -0.00062 2.07432 A4 1.76246 0.00009 0.00000 0.00054 0.00054 1.76300 A5 1.59683 -0.00010 0.00000 -0.00064 -0.00064 1.59619 A6 2.00241 -0.00003 0.00000 -0.00043 -0.00043 2.00198 A7 2.12341 0.00019 0.00000 0.00061 0.00061 2.12402 A8 2.05008 -0.00010 0.00000 -0.00019 -0.00019 2.04989 A9 2.05022 -0.00011 0.00000 -0.00032 -0.00032 2.04990 A10 1.80226 0.00000 0.00000 0.00025 0.00025 1.80251 A11 2.08797 0.00006 0.00000 0.00090 0.00090 2.08887 A12 2.07500 -0.00002 0.00000 -0.00065 -0.00065 2.07435 A13 1.76432 -0.00001 0.00000 -0.00029 -0.00029 1.76403 A14 1.59528 -0.00004 0.00000 0.00001 0.00001 1.59529 A15 2.00214 -0.00002 0.00000 -0.00030 -0.00030 2.00184 A16 1.80342 -0.00001 0.00000 0.00014 0.00014 1.80356 A17 1.76418 -0.00001 0.00000 -0.00014 -0.00014 1.76404 A18 1.59417 0.00000 0.00000 0.00039 0.00039 1.59456 A19 2.08864 0.00004 0.00000 -0.00002 -0.00002 2.08862 A20 2.07433 -0.00002 0.00000 0.00008 0.00008 2.07441 A21 2.00209 -0.00002 0.00000 -0.00026 -0.00026 2.00182 A22 2.12280 0.00023 0.00000 0.00108 0.00108 2.12388 A23 2.05093 -0.00015 0.00000 -0.00086 -0.00086 2.05007 A24 2.05041 -0.00008 0.00000 -0.00046 -0.00046 2.04995 A25 1.80312 0.00004 0.00000 0.00059 0.00059 1.80370 A26 1.59338 0.00004 0.00000 0.00082 0.00082 1.59420 A27 1.76412 -0.00004 0.00000 -0.00052 -0.00052 1.76360 A28 2.07405 0.00001 0.00000 0.00032 0.00031 2.07437 A29 2.08836 0.00005 0.00000 -0.00014 -0.00014 2.08822 A30 2.00327 -0.00007 0.00000 -0.00063 -0.00063 2.00264 D1 -1.13478 0.00016 0.00000 0.00080 0.00080 -1.13397 D2 1.63384 0.00011 0.00000 0.00103 0.00104 1.63487 D3 -3.07313 0.00006 0.00000 -0.00051 -0.00051 -3.07363 D4 -0.30451 0.00001 0.00000 -0.00028 -0.00028 -0.30479 D5 0.59745 0.00001 0.00000 0.00004 0.00004 0.59749 D6 -2.91712 -0.00004 0.00000 0.00027 0.00027 -2.91685 D7 0.00029 -0.00002 0.00000 0.00076 0.00076 0.00105 D8 2.09592 0.00001 0.00000 0.00142 0.00142 2.09734 D9 -2.17020 -0.00007 0.00000 0.00090 0.00090 -2.16930 D10 2.16927 0.00006 0.00000 0.00205 0.00205 2.17132 D11 -2.01829 0.00008 0.00000 0.00271 0.00271 -2.01558 D12 -0.00122 0.00001 0.00000 0.00219 0.00219 0.00096 D13 -2.09715 0.00001 0.00000 0.00154 0.00154 -2.09561 D14 -0.00152 0.00003 0.00000 0.00219 0.00219 0.00067 D15 2.01555 -0.00004 0.00000 0.00167 0.00167 2.01722 D16 1.13452 -0.00014 0.00000 -0.00144 -0.00144 1.13307 D17 3.07506 -0.00013 0.00000 -0.00120 -0.00120 3.07386 D18 -0.59573 -0.00009 0.00000 -0.00140 -0.00140 -0.59712 D19 -1.63407 -0.00009 0.00000 -0.00170 -0.00170 -1.63577 D20 0.30647 -0.00008 0.00000 -0.00146 -0.00146 0.30501 D21 2.91887 -0.00004 0.00000 -0.00165 -0.00165 2.91722 D22 0.00008 0.00000 0.00000 0.00031 0.00031 0.00040 D23 2.17103 0.00003 0.00000 0.00029 0.00029 2.17133 D24 -2.09611 0.00002 0.00000 0.00010 0.00010 -2.09602 D25 -2.16972 -0.00006 0.00000 -0.00066 -0.00066 -2.17038 D26 0.00123 -0.00003 0.00000 -0.00068 -0.00068 0.00055 D27 2.01727 -0.00004 0.00000 -0.00087 -0.00087 2.01639 D28 2.09709 -0.00003 0.00000 -0.00031 -0.00031 2.09678 D29 -2.01514 0.00000 0.00000 -0.00034 -0.00034 -2.01548 D30 0.00090 -0.00001 0.00000 -0.00053 -0.00053 0.00037 D31 -1.13317 0.00006 0.00000 0.00101 0.00101 -1.13217 D32 1.63680 0.00004 0.00000 0.00017 0.00017 1.63697 D33 -3.07467 0.00007 0.00000 0.00109 0.00109 -3.07359 D34 -0.30470 0.00004 0.00000 0.00025 0.00025 -0.30445 D35 0.59623 0.00006 0.00000 0.00158 0.00158 0.59781 D36 -2.91698 0.00003 0.00000 0.00075 0.00075 -2.91624 D37 1.13290 -0.00005 0.00000 -0.00138 -0.00138 1.13152 D38 -0.59530 -0.00012 0.00000 -0.00280 -0.00280 -0.59810 D39 3.07397 -0.00005 0.00000 -0.00168 -0.00168 3.07230 D40 -1.63718 -0.00001 0.00000 -0.00046 -0.00046 -1.63764 D41 2.91781 -0.00008 0.00000 -0.00189 -0.00189 2.91593 D42 0.30390 0.00000 0.00000 -0.00076 -0.00076 0.30313 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004666 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-2.789186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471132 2.806266 0.183905 2 6 0 1.227027 1.652139 0.260269 3 6 0 0.700723 0.470585 0.744976 4 6 0 -0.807612 -0.021976 -0.692376 5 6 0 -0.728986 1.012712 -1.604045 6 6 0 -1.035632 2.313576 -1.253763 7 1 0 -1.814376 2.486874 -0.534400 8 1 0 -0.902044 3.102219 -1.970351 9 1 0 -0.106045 0.865516 -2.469383 10 1 0 2.096871 1.586091 -0.370264 11 1 0 0.893406 3.690202 -0.256208 12 1 0 -0.270642 2.990930 0.938646 13 1 0 -0.501869 -1.009924 -0.981861 14 1 0 -1.572215 0.008361 0.061570 15 1 0 1.297395 -0.422255 0.731987 16 1 0 -0.027289 0.512466 1.533785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381744 0.000000 3 C 2.413072 1.381306 0.000000 4 C 3.225214 2.801775 2.140951 0.000000 5 C 2.802478 2.776782 2.802833 1.381269 0.000000 6 C 2.140086 2.801680 3.225911 2.412872 1.381657 7 H 2.416924 3.252447 3.468134 2.707925 2.120227 8 H 2.571774 3.407541 4.106990 3.376793 2.128419 9 H 3.337601 3.137970 3.337507 2.106560 1.076351 10 H 2.106884 1.076366 2.106500 3.335514 3.136311 11 H 1.073946 2.128791 3.377193 4.106577 3.408486 12 H 1.074227 2.120276 2.707988 3.467877 3.254029 13 H 4.107194 3.408598 2.572956 1.073928 2.128321 14 H 3.466772 3.252267 2.418046 1.074231 2.119913 15 H 3.377343 2.128516 1.073941 2.572953 3.409164 16 H 2.707788 2.119908 1.074233 2.418744 3.254013 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.073919 1.809130 0.000000 9 H 2.106832 3.048172 2.426002 0.000000 10 H 3.335023 4.016990 3.721884 3.127038 0.000000 11 H 2.571264 2.976151 2.551010 3.725036 2.426649 12 H 2.418817 2.192499 2.978811 4.019843 3.048268 13 H 3.377053 3.761713 4.248172 2.426247 3.723814 14 H 2.707774 2.560634 3.761621 3.047966 4.017202 15 H 4.107431 4.444084 4.956015 3.725154 2.426432 16 H 3.468599 3.371848 4.444208 4.019478 3.047972 11 12 13 14 15 11 H 0.000000 12 H 1.808775 0.000000 13 H 4.956264 4.443945 0.000000 14 H 4.442547 3.370323 1.808672 0.000000 15 H 4.248770 3.761819 2.553426 2.978180 0.000000 16 H 3.761618 2.560507 2.978484 2.192791 1.808693 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 -1.069004 1.207452 -0.178814 2 6 0 -1.387950 0.001225 0.414907 3 6 0 -1.071911 -1.205618 -0.178100 4 6 0 1.069039 -1.207248 -0.179016 5 6 0 1.388831 -0.001458 0.414034 6 6 0 1.071081 1.205624 -0.178389 7 1 0 1.096496 1.279848 -1.249744 8 1 0 1.277537 2.122785 0.340738 9 1 0 1.565232 -0.001899 1.475832 10 1 0 -1.561804 0.001664 1.477139 11 1 0 -1.273471 2.125595 0.339420 12 1 0 -1.096003 1.280999 -1.250180 13 1 0 1.274804 -2.125386 0.338674 14 1 0 1.094051 -1.280785 -1.250436 15 1 0 -1.278620 -2.123171 0.340278 16 1 0 -1.098740 -1.279507 -1.249453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336162 3.7605841 2.3810523 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 228.8430584727 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000077 0.000001 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) = -231.602800393 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000038231 -0.000345161 -0.000249032 2 6 0.000070823 0.000216941 0.000360975 3 6 0.000034990 0.000174094 -0.000073368 4 6 -0.000055294 0.000044154 -0.000077679 5 6 -0.000335563 0.000023608 -0.000087854 6 6 0.000303903 -0.000170736 0.000179584 7 1 -0.000098908 0.000024315 -0.000118374 8 1 -0.000071252 -0.000004123 0.000007843 9 1 -0.000030465 -0.000007328 -0.000026402 10 1 0.000038720 0.000032961 0.000060062 11 1 0.000040588 -0.000043433 0.000032317 12 1 0.000036046 0.000030421 0.000044229 13 1 0.000042945 0.000025329 0.000001154 14 1 -0.000028929 -0.000022102 -0.000016630 15 1 -0.000003646 0.000033588 -0.000067611 16 1 0.000017811 -0.000012529 0.000030786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360975 RMS 0.000124582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304322 RMS 0.000069232 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 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 --- -0.07393 -0.00299 0.01001 0.01646 0.02084 Eigenvalues --- 0.02385 0.04128 0.04369 0.05310 0.05556 Eigenvalues --- 0.06222 0.06307 0.06582 0.07077 0.07234 Eigenvalues --- 0.08019 0.08243 0.08490 0.08706 0.09526 Eigenvalues --- 0.09984 0.12702 0.14969 0.15246 0.15819 Eigenvalues --- 0.19047 0.20144 0.27379 0.36024 0.36028 Eigenvalues --- 0.36033 0.36036 0.36042 0.36044 0.36064 Eigenvalues --- 0.36284 0.36369 0.37019 0.39718 0.41612 Eigenvalues --- 0.45730 0.520961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D18 R1 D21 1 0.58720 -0.53405 -0.14605 -0.14445 -0.14413 R13 D41 D38 A5 R5 1 -0.13410 0.12557 0.12188 -0.12107 0.11934 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04959 -0.14445 -0.00006 -0.07393 2 R2 -0.53644 0.58720 0.00010 -0.00299 3 R3 0.00175 -0.00274 -0.00007 0.01001 4 R4 0.00114 -0.00612 -0.00010 0.01646 5 R5 -0.05384 0.11934 -0.00001 0.02084 6 R6 -0.00017 -0.00887 -0.00001 0.02385 7 R7 0.39303 -0.53405 0.00005 0.04128 8 R8 -0.00501 -0.00013 -0.00002 0.04369 9 R9 -0.00430 -0.00076 0.00000 0.05310 10 R10 -0.06209 0.10537 -0.00003 0.05556 11 R11 -0.00501 -0.00024 -0.00002 0.06222 12 R12 -0.00430 -0.00141 -0.00001 0.06307 13 R13 0.03065 -0.13410 0.00000 0.06582 14 R14 -0.00017 -0.00745 0.00003 0.07077 15 R15 0.00127 -0.00081 0.00003 0.07234 16 R16 0.00160 0.00092 -0.00002 0.08019 17 A1 0.12218 -0.08439 0.00001 0.08243 18 A2 -0.03655 0.04459 0.00002 0.08490 19 A3 -0.01067 0.04130 -0.00004 0.08706 20 A4 0.03502 0.00512 -0.00003 0.09526 21 A5 -0.03756 -0.12107 -0.00003 0.09984 22 A6 -0.01662 0.01475 -0.00003 0.12702 23 A7 -0.01493 0.01636 0.00000 0.14969 24 A8 -0.00866 0.00360 -0.00004 0.15246 25 A9 0.00564 -0.02074 0.00000 0.15819 26 A10 -0.02110 0.11017 0.00014 0.19047 27 A11 0.03569 -0.04054 -0.00030 0.20144 28 A12 0.01511 -0.03749 0.00000 0.27379 29 A13 -0.05051 -0.02141 0.00001 0.36024 30 A14 -0.05912 0.08848 0.00001 0.36028 31 A15 0.01423 -0.01214 0.00002 0.36033 32 A16 -0.03402 0.09361 0.00001 0.36036 33 A17 -0.03650 -0.03110 0.00000 0.36042 34 A18 -0.06361 0.10270 0.00000 0.36044 35 A19 0.02945 -0.02451 -0.00003 0.36064 36 A20 0.02443 -0.04823 -0.00002 0.36284 37 A21 0.01351 -0.01148 0.00000 0.36369 38 A22 -0.02420 0.01782 0.00004 0.37019 39 A23 0.01176 -0.02816 -0.00014 0.39718 40 A24 -0.00801 0.01112 0.00007 0.41612 41 A25 0.17076 -0.10756 0.00000 0.45730 42 A26 0.01224 -0.09598 -0.00049 0.52096 43 A27 0.08824 -0.00949 0.000001000.00000 44 A28 0.03722 0.03139 0.000001000.00000 45 A29 0.00296 0.05007 0.000001000.00000 46 A30 -0.18730 0.02661 0.000001000.00000 47 D1 0.06612 0.08518 0.000001000.00000 48 D2 0.01325 0.07831 0.000001000.00000 49 D3 -0.04595 0.11694 0.000001000.00000 50 D4 -0.09881 0.11007 0.000001000.00000 51 D5 0.09085 -0.09541 0.000001000.00000 52 D6 0.03798 -0.10228 0.000001000.00000 53 D7 0.00483 -0.00554 0.000001000.00000 54 D8 0.07520 -0.01819 0.000001000.00000 55 D9 -0.10363 -0.01387 0.000001000.00000 56 D10 0.02777 0.01222 0.000001000.00000 57 D11 0.09814 -0.00044 0.000001000.00000 58 D12 -0.08069 0.00388 0.000001000.00000 59 D13 0.00641 0.00040 0.000001000.00000 60 D14 0.07678 -0.01226 0.000001000.00000 61 D15 -0.10205 -0.00794 0.000001000.00000 62 D16 -0.14905 0.01242 0.000001000.00000 63 D17 -0.20984 0.04398 0.000001000.00000 64 D18 -0.07120 -0.14605 0.000001000.00000 65 D19 -0.09327 0.01434 0.000001000.00000 66 D20 -0.15406 0.04590 0.000001000.00000 67 D21 -0.01543 -0.14413 0.000001000.00000 68 D22 0.00719 0.01247 0.000001000.00000 69 D23 0.01070 0.00974 0.000001000.00000 70 D24 0.00568 0.01766 0.000001000.00000 71 D25 -0.00254 0.02223 0.000001000.00000 72 D26 0.00098 0.01950 0.000001000.00000 73 D27 -0.00405 0.02742 0.000001000.00000 74 D28 0.00246 0.01705 0.000001000.00000 75 D29 0.00597 0.01431 0.000001000.00000 76 D30 0.00095 0.02224 0.000001000.00000 77 D31 0.16591 -0.05637 0.000001000.00000 78 D32 0.10283 -0.05207 0.000001000.00000 79 D33 0.22128 -0.07181 0.000001000.00000 80 D34 0.15820 -0.06752 0.000001000.00000 81 D35 0.07808 0.10561 0.000001000.00000 82 D36 0.01500 0.10990 0.000001000.00000 83 D37 -0.07305 -0.04594 0.000001000.00000 84 D38 -0.20158 0.12188 0.000001000.00000 85 D39 0.15816 -0.10952 0.000001000.00000 86 D40 -0.01399 -0.04226 0.000001000.00000 87 D41 -0.14252 0.12557 0.000001000.00000 88 D42 0.21722 -0.10584 0.000001000.00000 RFO step: Lambda0=4.940505303D-08 Lambda=-2.99717564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08628733 RMS(Int)= 0.00395234 Iteration 2 RMS(Cart)= 0.00447964 RMS(Int)= 0.00085472 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00085468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 -0.00030 0.00000 -0.01265 -0.01192 2.59919 R2 4.04418 0.00010 0.00000 -0.12246 -0.12247 3.92170 R3 2.02946 -0.00003 0.00000 -0.00354 -0.00354 2.02592 R4 2.03000 0.00001 0.00000 0.00124 0.00124 2.03123 R5 2.61029 -0.00014 0.00000 -0.01887 -0.01858 2.59171 R6 2.03404 -0.00001 0.00000 0.00024 0.00024 2.03427 R7 4.04581 0.00021 0.00000 -0.09382 -0.09385 3.95196 R8 2.02945 -0.00003 0.00000 -0.00316 -0.00316 2.02629 R9 2.03001 0.00001 0.00000 0.00149 0.00149 2.03149 R10 2.61022 -0.00008 0.00000 -0.01676 -0.01700 2.59322 R11 2.02943 -0.00001 0.00000 -0.00030 -0.00030 2.02913 R12 2.03000 0.00001 0.00000 0.00138 0.00138 2.03139 R13 2.61095 -0.00016 0.00000 0.00196 0.00125 2.61220 R14 2.03401 0.00000 0.00000 0.00320 0.00320 2.03721 R15 2.02999 0.00000 0.00000 -0.00170 -0.00170 2.02829 R16 2.02941 -0.00002 0.00000 -0.00105 -0.00105 2.02836 A1 1.80287 0.00013 0.00000 0.04483 0.04305 1.84592 A2 2.08867 -0.00006 0.00000 0.00999 0.00853 2.09720 A3 2.07432 -0.00001 0.00000 -0.04502 -0.04597 2.02835 A4 1.76300 0.00004 0.00000 0.01804 0.01803 1.78103 A5 1.59619 -0.00006 0.00000 0.01756 0.01918 1.61537 A6 2.00198 0.00002 0.00000 -0.00801 -0.00920 1.99278 A7 2.12402 -0.00013 0.00000 -0.04892 -0.04987 2.07415 A8 2.04989 0.00003 0.00000 0.01822 0.01861 2.06850 A9 2.04990 0.00007 0.00000 0.02820 0.02869 2.07859 A10 1.80251 0.00011 0.00000 0.05049 0.04942 1.85193 A11 2.08887 -0.00005 0.00000 -0.01303 -0.01367 2.07520 A12 2.07435 0.00001 0.00000 -0.01188 -0.01306 2.06129 A13 1.76403 -0.00001 0.00000 0.01085 0.01155 1.77559 A14 1.59529 -0.00008 0.00000 0.00524 0.00559 1.60088 A15 2.00184 0.00002 0.00000 -0.01004 -0.01068 1.99116 A16 1.80356 0.00001 0.00000 0.01416 0.01239 1.81595 A17 1.76404 0.00002 0.00000 0.00016 0.00194 1.76598 A18 1.59456 -0.00002 0.00000 0.04220 0.04142 1.63598 A19 2.08862 -0.00001 0.00000 -0.02369 -0.02398 2.06465 A20 2.07441 0.00001 0.00000 0.00789 0.00744 2.08185 A21 2.00182 0.00001 0.00000 -0.01164 -0.01220 1.98963 A22 2.12388 -0.00009 0.00000 -0.00567 -0.00750 2.11638 A23 2.05007 0.00004 0.00000 -0.00571 -0.00527 2.04480 A24 2.04995 0.00003 0.00000 -0.00609 -0.00639 2.04356 A25 1.80370 0.00006 0.00000 0.02877 0.02505 1.82875 A26 1.59420 0.00004 0.00000 0.00745 0.00876 1.60296 A27 1.76360 0.00002 0.00000 0.00767 0.00918 1.77278 A28 2.07437 -0.00001 0.00000 0.01167 0.01150 2.08587 A29 2.08822 -0.00001 0.00000 -0.03766 -0.03724 2.05098 A30 2.00264 -0.00004 0.00000 0.00505 0.00450 2.00714 D1 -1.13397 0.00012 0.00000 -0.00651 -0.00579 -1.13977 D2 1.63487 0.00005 0.00000 -0.00744 -0.00690 1.62797 D3 -3.07363 0.00002 0.00000 -0.06516 -0.06468 -3.13832 D4 -0.30479 -0.00005 0.00000 -0.06610 -0.06579 -0.37058 D5 0.59749 0.00012 0.00000 0.02629 0.02532 0.62281 D6 -2.91685 0.00005 0.00000 0.02536 0.02421 -2.89263 D7 0.00105 0.00000 0.00000 0.14319 0.14294 0.14399 D8 2.09734 0.00001 0.00000 0.16222 0.16221 2.25955 D9 -2.16930 -0.00002 0.00000 0.17001 0.17006 -1.99924 D10 2.17132 0.00000 0.00000 0.17956 0.17955 2.35087 D11 -2.01558 0.00001 0.00000 0.19859 0.19882 -1.81676 D12 0.00096 -0.00002 0.00000 0.20638 0.20667 0.20764 D13 -2.09561 0.00000 0.00000 0.17753 0.17718 -1.91843 D14 0.00067 0.00001 0.00000 0.19656 0.19645 0.19712 D15 2.01722 -0.00001 0.00000 0.20435 0.20430 2.22152 D16 1.13307 -0.00012 0.00000 -0.11197 -0.11266 1.02041 D17 3.07386 -0.00008 0.00000 -0.06915 -0.06983 3.00403 D18 -0.59712 -0.00010 0.00000 -0.14438 -0.14413 -0.74125 D19 -1.63577 -0.00004 0.00000 -0.10900 -0.10937 -1.74514 D20 0.30501 0.00000 0.00000 -0.06618 -0.06654 0.23847 D21 2.91722 -0.00003 0.00000 -0.14142 -0.14084 2.77638 D22 0.00040 -0.00001 0.00000 0.10069 0.10155 0.10195 D23 2.17133 -0.00001 0.00000 0.08030 0.08086 2.25218 D24 -2.09602 -0.00001 0.00000 0.07800 0.07847 -2.01754 D25 -2.17038 0.00001 0.00000 0.09038 0.09046 -2.07992 D26 0.00055 0.00000 0.00000 0.06998 0.06976 0.07031 D27 2.01639 0.00001 0.00000 0.06769 0.06738 2.08377 D28 2.09678 0.00000 0.00000 0.09817 0.09867 2.19545 D29 -2.01548 0.00000 0.00000 0.07777 0.07797 -1.93751 D30 0.00037 0.00000 0.00000 0.07548 0.07559 0.07595 D31 -1.13217 0.00010 0.00000 0.00494 0.00689 -1.12527 D32 1.63697 0.00003 0.00000 -0.04907 -0.04790 1.58907 D33 -3.07359 0.00008 0.00000 0.00605 0.00738 -3.06620 D34 -0.30445 0.00001 0.00000 -0.04796 -0.04741 -0.35186 D35 0.59781 0.00008 0.00000 0.06611 0.06673 0.66454 D36 -2.91624 0.00001 0.00000 0.01210 0.01194 -2.90430 D37 1.13152 -0.00006 0.00000 -0.11889 -0.11849 1.01303 D38 -0.59810 -0.00014 0.00000 -0.14873 -0.14834 -0.74644 D39 3.07230 0.00000 0.00000 -0.10703 -0.10801 2.96429 D40 -1.63764 0.00000 0.00000 -0.06496 -0.06396 -1.70160 D41 2.91593 -0.00008 0.00000 -0.09479 -0.09381 2.82211 D42 0.30313 0.00006 0.00000 -0.05310 -0.05348 0.24965 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.289563 0.001800 NO RMS Displacement 0.085671 0.001200 NO Predicted change in Energy=-8.742442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412714 2.765093 0.187265 2 6 0 1.243443 1.670935 0.254537 3 6 0 0.727468 0.473761 0.680551 4 6 0 -0.832675 0.013740 -0.633910 5 6 0 -0.760845 0.993579 -1.591975 6 6 0 -0.987146 2.320835 -1.278955 7 1 0 -1.801188 2.579395 -0.628951 8 1 0 -0.754380 3.053566 -2.027973 9 1 0 -0.153300 0.790400 -2.459034 10 1 0 2.144283 1.672617 -0.334801 11 1 0 0.793075 3.710512 -0.145674 12 1 0 -0.339712 2.837700 0.951434 13 1 0 -0.579490 -0.991473 -0.913946 14 1 0 -1.587815 0.078162 0.128429 15 1 0 1.336242 -0.406340 0.612926 16 1 0 0.059174 0.481298 1.522568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375434 0.000000 3 C 2.364868 1.371475 0.000000 4 C 3.129739 2.801053 2.091285 0.000000 5 C 2.771497 2.808129 2.765802 1.372273 0.000000 6 C 2.075276 2.783791 3.192373 2.400547 1.382317 7 H 2.366866 3.297822 3.541552 2.742376 2.127096 8 H 2.520437 3.333589 4.023353 3.345158 2.105631 9 H 3.350027 3.176429 3.276127 2.096623 1.078046 10 H 2.112910 1.076491 2.115552 3.421055 3.237491 11 H 1.072073 2.126706 3.341184 4.067869 3.447924 12 H 1.074882 2.086477 2.607768 3.275832 3.169710 13 H 4.038431 3.431742 2.529323 1.073768 2.105480 14 H 3.350400 3.250977 2.412856 1.074964 2.116992 15 H 3.330477 2.110006 1.072267 2.536783 3.349498 16 H 2.669034 2.103719 1.075019 2.380000 3.261171 6 7 8 9 10 6 C 0.000000 7 H 1.073323 0.000000 8 H 1.073361 1.810499 0.000000 9 H 2.104784 3.043885 2.380973 0.000000 10 H 3.334285 4.059004 3.629890 3.251086 0.000000 11 H 2.526799 2.871095 2.523736 3.843737 2.452458 12 H 2.379276 2.168006 3.015860 3.982144 3.030189 13 H 3.357201 3.784820 4.199284 2.396666 3.853794 14 H 2.714979 2.622083 3.767985 3.043038 4.084780 15 H 4.051521 4.505589 4.828664 3.617715 2.423464 16 H 3.511012 3.534400 4.459234 3.999230 3.035908 11 12 13 14 15 11 H 0.000000 12 H 1.802402 0.000000 13 H 4.958109 4.266111 0.000000 14 H 4.351751 3.138495 1.802050 0.000000 15 H 4.221253 3.667043 2.518680 3.003263 0.000000 16 H 3.708028 2.457221 2.917798 2.195157 1.801736 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 -0.972116 1.211495 -0.233545 2 6 0 -1.406422 0.076990 0.411511 3 6 0 -1.098163 -1.147464 -0.123869 4 6 0 0.989126 -1.227506 -0.225307 5 6 0 1.397433 -0.077625 0.402540 6 6 0 1.099447 1.168072 -0.117310 7 1 0 1.196795 1.337644 -1.172673 8 1 0 1.298462 2.023428 0.499832 9 1 0 1.583443 -0.135372 1.462847 10 1 0 -1.655648 0.143572 1.456636 11 1 0 -1.198484 2.179442 0.167922 12 1 0 -0.960661 1.172068 -1.307642 13 1 0 1.185122 -2.167229 0.255821 14 1 0 1.005295 -1.274377 -1.299126 15 1 0 -1.323111 -2.031174 0.440233 16 1 0 -1.187044 -1.271774 -1.187971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383944 3.8195088 2.4301161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5990826501 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= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.000838 0.003118 0.021362 Ang= 2.48 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=4724561. 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) = -231.600218770 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0011 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 -0.002507570 0.011349256 0.005525033 2 6 0.004780246 0.001714646 -0.007411294 3 6 0.003165264 -0.012645568 0.009705189 4 6 -0.005949673 -0.011660880 -0.001224405 5 6 0.005814135 0.003279798 -0.002665666 6 6 0.000869001 0.005762048 -0.002395603 7 1 -0.000205718 -0.000017419 0.000521319 8 1 -0.003246842 0.002542438 -0.000354608 9 1 -0.000017744 0.000181090 0.001147101 10 1 -0.001561753 -0.001108280 -0.001619756 11 1 0.000019692 0.001510084 -0.002200325 12 1 -0.001664170 0.002170655 -0.000783164 13 1 0.000556731 -0.001549031 0.001608771 14 1 0.001379534 0.001597686 0.001048545 15 1 0.000889941 -0.002244718 0.001246644 16 1 -0.002321074 -0.000881807 -0.002147780 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645568 RMS 0.004193278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015500818 RMS 0.003148274 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07395 0.00105 0.01217 0.01919 0.02094 Eigenvalues --- 0.02414 0.04139 0.04346 0.05281 0.05376 Eigenvalues --- 0.06166 0.06467 0.06698 0.07037 0.07289 Eigenvalues --- 0.08122 0.08404 0.08630 0.08836 0.09729 Eigenvalues --- 0.10230 0.12820 0.14851 0.15057 0.16207 Eigenvalues --- 0.19340 0.20256 0.27385 0.36024 0.36029 Eigenvalues --- 0.36033 0.36037 0.36042 0.36044 0.36071 Eigenvalues --- 0.36287 0.36369 0.37032 0.39775 0.41619 Eigenvalues --- 0.45872 0.525331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 D18 1 0.59607 -0.53089 -0.14463 -0.13423 -0.13250 D21 D41 D38 A5 R5 1 -0.13201 0.12991 0.12785 -0.12500 0.11880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05067 -0.14463 -0.00202 -0.07395 2 R2 -0.50981 0.59607 -0.00067 0.00105 3 R3 0.00214 -0.00264 -0.00325 0.01217 4 R4 0.00193 -0.00621 0.00559 0.01919 5 R5 -0.07373 0.11880 0.00142 0.02094 6 R6 -0.00008 -0.00885 0.00079 0.02414 7 R7 0.40500 -0.53089 0.00005 0.04139 8 R8 -0.00462 -0.00008 -0.00200 0.04346 9 R9 -0.00353 -0.00082 -0.00070 0.05281 10 R10 -0.04236 0.10649 0.00085 0.05376 11 R11 -0.00437 -0.00029 0.00086 0.06166 12 R12 -0.00353 -0.00147 -0.00009 0.06467 13 R13 0.04442 -0.13423 -0.00046 0.06698 14 R14 0.00018 -0.00755 0.00031 0.07037 15 R15 0.00187 -0.00079 0.00203 0.07289 16 R16 0.00215 0.00084 -0.00101 0.08122 17 A1 0.11508 -0.08626 -0.00070 0.08404 18 A2 -0.05751 0.05142 -0.00049 0.08630 19 A3 -0.00565 0.04773 -0.00054 0.08836 20 A4 0.03637 0.00432 0.00159 0.09729 21 A5 -0.01676 -0.12500 0.00224 0.10230 22 A6 -0.01932 0.02067 0.00018 0.12820 23 A7 0.00872 0.01150 -0.00152 0.14851 24 A8 -0.01797 0.00641 0.00053 0.15057 25 A9 -0.00215 -0.01855 0.00066 0.16207 26 A10 -0.05450 0.10536 0.00041 0.19340 27 A11 0.03868 -0.03961 0.00468 0.20256 28 A12 0.02069 -0.04382 0.01010 0.27385 29 A13 -0.03725 -0.02234 -0.00003 0.36024 30 A14 -0.03763 0.08860 -0.00024 0.36029 31 A15 0.01523 -0.01587 0.00028 0.36033 32 A16 -0.01072 0.09364 -0.00052 0.36037 33 A17 -0.04345 -0.02995 0.00014 0.36042 34 A18 -0.06245 0.09759 0.00033 0.36044 35 A19 0.02577 -0.02842 0.00214 0.36071 36 A20 0.01900 -0.04958 0.00133 0.36287 37 A21 0.01976 -0.01379 0.00000 0.36369 38 A22 -0.03166 0.02370 -0.00388 0.37032 39 A23 -0.02438 -0.03024 0.00616 0.39775 40 A24 0.00583 0.00865 0.00308 0.41619 41 A25 0.16048 -0.10894 0.01349 0.45872 42 A26 0.04744 -0.09411 0.02061 0.52533 43 A27 -0.04932 -0.01263 0.000001000.00000 44 A28 0.06942 0.03712 0.000001000.00000 45 A29 0.06226 0.05232 0.000001000.00000 46 A30 -0.23205 0.02946 0.000001000.00000 47 D1 0.02072 0.08472 0.000001000.00000 48 D2 -0.01274 0.07882 0.000001000.00000 49 D3 -0.08148 0.11576 0.000001000.00000 50 D4 -0.11494 0.10986 0.000001000.00000 51 D5 0.06283 -0.09232 0.000001000.00000 52 D6 0.02937 -0.09822 0.000001000.00000 53 D7 0.02628 -0.01788 0.000001000.00000 54 D8 0.14663 -0.03118 0.000001000.00000 55 D9 -0.08746 -0.02547 0.000001000.00000 56 D10 0.03361 0.00217 0.000001000.00000 57 D11 0.15396 -0.01113 0.000001000.00000 58 D12 -0.08013 -0.00542 0.000001000.00000 59 D13 0.01481 -0.00798 0.000001000.00000 60 D14 0.13515 -0.02128 0.000001000.00000 61 D15 -0.09893 -0.01557 0.000001000.00000 62 D16 -0.12200 0.01971 0.000001000.00000 63 D17 -0.18753 0.04607 0.000001000.00000 64 D18 -0.05234 -0.13250 0.000001000.00000 65 D19 -0.08494 0.02019 0.000001000.00000 66 D20 -0.15046 0.04656 0.000001000.00000 67 D21 -0.01528 -0.13201 0.000001000.00000 68 D22 0.00576 0.01535 0.000001000.00000 69 D23 0.01136 0.00856 0.000001000.00000 70 D24 0.00896 0.01372 0.000001000.00000 71 D25 0.00520 0.02346 0.000001000.00000 72 D26 0.01080 0.01666 0.000001000.00000 73 D27 0.00841 0.02182 0.000001000.00000 74 D28 0.00353 0.02115 0.000001000.00000 75 D29 0.00913 0.01435 0.000001000.00000 76 D30 0.00674 0.01951 0.000001000.00000 77 D31 0.17667 -0.05569 0.000001000.00000 78 D32 0.04853 -0.04867 0.000001000.00000 79 D33 0.22513 -0.06839 0.000001000.00000 80 D34 0.09699 -0.06137 0.000001000.00000 81 D35 0.10171 0.10233 0.000001000.00000 82 D36 -0.02643 0.10935 0.000001000.00000 83 D37 -0.10629 -0.04024 0.000001000.00000 84 D38 -0.29038 0.12785 0.000001000.00000 85 D39 -0.02935 -0.10262 0.000001000.00000 86 D40 0.02879 -0.03818 0.000001000.00000 87 D41 -0.15529 0.12991 0.000001000.00000 88 D42 0.10573 -0.10055 0.000001000.00000 RFO step: Lambda0=5.528686402D-05 Lambda=-4.29196722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03384105 RMS(Int)= 0.00094486 Iteration 2 RMS(Cart)= 0.00111291 RMS(Int)= 0.00035118 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00035118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59919 0.01360 0.00000 0.01792 0.01818 2.61737 R2 3.92170 0.00007 0.00000 0.11295 0.11296 4.03467 R3 2.02592 0.00202 0.00000 0.00413 0.00413 2.03006 R4 2.03123 0.00075 0.00000 0.00009 0.00009 2.03133 R5 2.59171 0.01550 0.00000 0.02956 0.02967 2.62138 R6 2.03427 -0.00042 0.00000 -0.00182 -0.00182 2.03246 R7 3.95196 0.00207 0.00000 0.08212 0.08209 4.03405 R8 2.02629 0.00227 0.00000 0.00476 0.00476 2.03105 R9 2.03149 -0.00025 0.00000 -0.00160 -0.00160 2.02989 R10 2.59322 0.01090 0.00000 0.01950 0.01940 2.61262 R11 2.02913 0.00116 0.00000 0.00179 0.00179 2.03092 R12 2.03139 -0.00013 0.00000 -0.00121 -0.00121 2.03018 R13 2.61220 0.00854 0.00000 0.00613 0.00588 2.61808 R14 2.03721 -0.00097 0.00000 -0.00348 -0.00348 2.03374 R15 2.02829 0.00047 0.00000 0.00120 0.00120 2.02949 R16 2.02836 0.00128 0.00000 0.00274 0.00274 2.03110 A1 1.84592 -0.00356 0.00000 -0.04047 -0.03990 1.80602 A2 2.09720 0.00159 0.00000 0.00596 0.00416 2.10136 A3 2.02835 0.00113 0.00000 0.03309 0.03228 2.06062 A4 1.78103 -0.00039 0.00000 -0.02425 -0.02475 1.75628 A5 1.61537 0.00095 0.00000 -0.00935 -0.00874 1.60663 A6 1.99278 -0.00088 0.00000 0.00688 0.00604 1.99882 A7 2.07415 0.00678 0.00000 0.04558 0.04591 2.12005 A8 2.06850 -0.00245 0.00000 -0.01640 -0.01648 2.05202 A9 2.07859 -0.00388 0.00000 -0.02810 -0.02821 2.05038 A10 1.85193 -0.00406 0.00000 -0.03470 -0.03407 1.81786 A11 2.07520 0.00145 0.00000 0.00705 0.00658 2.08178 A12 2.06129 0.00096 0.00000 0.01729 0.01641 2.07770 A13 1.77559 0.00133 0.00000 -0.00017 -0.00042 1.77516 A14 1.60088 -0.00024 0.00000 -0.01629 -0.01616 1.58472 A15 1.99116 -0.00067 0.00000 0.00606 0.00575 1.99692 A16 1.81595 -0.00159 0.00000 -0.02088 -0.02070 1.79526 A17 1.76598 -0.00075 0.00000 -0.00832 -0.00799 1.75799 A18 1.63598 -0.00019 0.00000 -0.01974 -0.02028 1.61569 A19 2.06465 0.00186 0.00000 0.02735 0.02695 2.09160 A20 2.08185 -0.00036 0.00000 -0.01007 -0.01063 2.07122 A21 1.98963 -0.00011 0.00000 0.00967 0.00937 1.99899 A22 2.11638 0.00665 0.00000 0.02185 0.02144 2.13783 A23 2.04480 -0.00302 0.00000 -0.00404 -0.00443 2.04037 A24 2.04356 -0.00282 0.00000 0.00132 0.00082 2.04439 A25 1.82875 -0.00086 0.00000 -0.02250 -0.02266 1.80609 A26 1.60296 0.00030 0.00000 -0.00296 -0.00283 1.60012 A27 1.77278 0.00093 0.00000 -0.00152 -0.00141 1.77137 A28 2.08587 0.00029 0.00000 -0.00353 -0.00375 2.08212 A29 2.05098 0.00060 0.00000 0.02261 0.02258 2.07356 A30 2.00714 -0.00113 0.00000 -0.00499 -0.00510 2.00204 D1 -1.13977 -0.00138 0.00000 -0.02341 -0.02341 -1.16317 D2 1.62797 -0.00093 0.00000 -0.02643 -0.02621 1.60176 D3 -3.13832 0.00094 0.00000 0.03554 0.03557 -3.10274 D4 -0.37058 0.00140 0.00000 0.03253 0.03277 -0.33781 D5 0.62281 -0.00181 0.00000 -0.04426 -0.04484 0.57798 D6 -2.89263 -0.00136 0.00000 -0.04728 -0.04764 -2.94028 D7 0.14399 -0.00043 0.00000 -0.03803 -0.03825 0.10574 D8 2.25955 -0.00019 0.00000 -0.04717 -0.04730 2.21224 D9 -1.99924 -0.00116 0.00000 -0.05324 -0.05342 -2.05266 D10 2.35087 -0.00050 0.00000 -0.06273 -0.06246 2.28841 D11 -1.81676 -0.00027 0.00000 -0.07187 -0.07151 -1.88827 D12 0.20764 -0.00123 0.00000 -0.07794 -0.07763 0.13000 D13 -1.91843 -0.00123 0.00000 -0.06168 -0.06181 -1.98024 D14 0.19712 -0.00099 0.00000 -0.07082 -0.07086 0.12626 D15 2.22152 -0.00196 0.00000 -0.07688 -0.07698 2.14454 D16 1.02041 0.00097 0.00000 0.04927 0.04929 1.06970 D17 3.00403 0.00051 0.00000 0.02768 0.02774 3.03176 D18 -0.74125 0.00331 0.00000 0.08278 0.08303 -0.65822 D19 -1.74514 0.00019 0.00000 0.04965 0.04958 -1.69556 D20 0.23847 -0.00028 0.00000 0.02806 0.02802 0.26649 D21 2.77638 0.00253 0.00000 0.08316 0.08331 2.85969 D22 0.10195 -0.00043 0.00000 -0.00967 -0.00949 0.09246 D23 2.25218 0.00067 0.00000 0.00866 0.00872 2.26090 D24 -2.01754 0.00038 0.00000 0.01234 0.01226 -2.00528 D25 -2.07992 -0.00089 0.00000 -0.00177 -0.00169 -2.08161 D26 0.07031 0.00021 0.00000 0.01655 0.01652 0.08683 D27 2.08377 -0.00008 0.00000 0.02023 0.02006 2.10384 D28 2.19545 -0.00032 0.00000 -0.00403 -0.00369 2.19176 D29 -1.93751 0.00078 0.00000 0.01429 0.01452 -1.92299 D30 0.07595 0.00050 0.00000 0.01797 0.01807 0.09402 D31 -1.12527 -0.00114 0.00000 -0.04254 -0.04246 -1.16773 D32 1.58907 0.00013 0.00000 0.00690 0.00692 1.59600 D33 -3.06620 -0.00003 0.00000 -0.03126 -0.03099 -3.09720 D34 -0.35186 0.00124 0.00000 0.01818 0.01839 -0.33347 D35 0.66454 -0.00251 0.00000 -0.08339 -0.08321 0.58132 D36 -2.90430 -0.00124 0.00000 -0.03394 -0.03383 -2.93813 D37 1.01303 0.00099 0.00000 0.06114 0.06154 1.07458 D38 -0.74644 0.00106 0.00000 0.08015 0.08031 -0.66612 D39 2.96429 0.00185 0.00000 0.05541 0.05541 3.01969 D40 -1.70160 -0.00024 0.00000 0.01298 0.01326 -1.68834 D41 2.82211 -0.00017 0.00000 0.03199 0.03203 2.85415 D42 0.24965 0.00063 0.00000 0.00725 0.00712 0.25678 Item Value Threshold Converged? Maximum Force 0.015501 0.000450 NO RMS Force 0.003148 0.000300 NO Maximum Displacement 0.150456 0.001800 NO RMS Displacement 0.034022 0.001200 NO Predicted change in Energy=-2.386894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436273 2.799815 0.209831 2 6 0 1.232182 1.667395 0.260126 3 6 0 0.736425 0.453299 0.712288 4 6 0 -0.837207 -0.009442 -0.653952 5 6 0 -0.737944 1.001711 -1.591573 6 6 0 -1.008632 2.326322 -1.289005 7 1 0 -1.820107 2.558455 -0.624921 8 1 0 -0.804218 3.078751 -2.028794 9 1 0 -0.116345 0.811264 -2.449224 10 1 0 2.105052 1.644111 -0.367824 11 1 0 0.827612 3.722564 -0.176721 12 1 0 -0.324057 2.917318 0.960543 13 1 0 -0.577658 -1.016713 -0.924240 14 1 0 -1.588610 0.067914 0.109974 15 1 0 1.351967 -0.424922 0.641573 16 1 0 0.045113 0.445939 1.534408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385055 0.000000 3 C 2.418407 1.387175 0.000000 4 C 3.203092 2.815971 2.134726 0.000000 5 C 2.803038 2.784479 2.789677 1.382540 0.000000 6 C 2.135054 2.802720 3.249402 2.426618 1.385430 7 H 2.417916 3.300571 3.571507 2.749733 2.128132 8 H 2.574503 3.373131 4.096354 3.380565 2.123594 9 H 3.366051 3.145166 3.294013 2.101477 1.076207 10 H 2.110488 1.075530 2.111354 3.387180 3.161149 11 H 1.074260 2.139681 3.389211 4.114273 3.443228 12 H 1.074931 2.115365 2.694001 3.381692 3.217786 13 H 4.108535 3.447127 2.562416 1.074716 2.131914 14 H 3.401971 3.246191 2.432507 1.074325 2.119167 15 H 3.379915 2.130173 1.074786 2.577497 3.374900 16 H 2.729147 2.127177 1.074173 2.403077 3.270140 6 7 8 9 10 6 C 0.000000 7 H 1.073958 0.000000 8 H 1.074813 1.809309 0.000000 9 H 2.106582 3.046894 2.406538 0.000000 10 H 3.317983 4.038440 3.644292 3.156020 0.000000 11 H 2.560949 2.926850 2.550988 3.811954 2.447108 12 H 2.424538 2.209218 3.031955 4.013118 3.047324 13 H 3.390380 3.796721 4.247846 2.424848 3.819230 14 H 2.719177 2.607000 3.775545 3.044607 4.044234 15 H 4.107177 4.535041 4.904663 3.638286 2.422172 16 H 3.552165 3.550277 4.511039 4.003606 3.049172 11 12 13 14 15 11 H 0.000000 12 H 1.807798 0.000000 13 H 4.999432 4.369590 0.000000 14 H 4.390534 3.231356 1.807772 0.000000 15 H 4.259835 3.752514 2.554495 3.028610 0.000000 16 H 3.778431 2.563848 2.927823 2.200220 1.806494 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 -1.008684 1.240492 -0.225786 2 6 0 -1.395135 0.072506 0.410484 3 6 0 -1.119202 -1.173604 -0.132956 4 6 0 1.012537 -1.244351 -0.220943 5 6 0 1.385615 -0.071552 0.408955 6 6 0 1.123252 1.177990 -0.128843 7 1 0 1.207248 1.321654 -1.189828 8 1 0 1.336471 2.050836 0.460989 9 1 0 1.559857 -0.122631 1.469734 10 1 0 -1.586709 0.121469 1.467682 11 1 0 -1.199717 2.195395 0.227758 12 1 0 -0.998065 1.251173 -1.300612 13 1 0 1.201047 -2.189803 0.254028 14 1 0 1.015442 -1.276161 -1.294793 15 1 0 -1.343425 -2.056876 0.436886 16 1 0 -1.182441 -1.303950 -1.197314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5111570 3.7632575 2.3751118 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 228.5636864554 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000807 -0.001421 -0.000596 Ang= -0.20 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) = -231.602296820 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.001260862 -0.003169858 0.001678876 2 6 -0.003247024 -0.000653176 0.000542739 3 6 0.001030699 0.003160811 -0.000320250 4 6 -0.000834909 0.001896530 -0.001568319 5 6 -0.000009833 0.000323697 -0.000232044 6 6 0.000966689 -0.003067801 -0.000155103 7 1 0.000703961 -0.000069444 0.001152513 8 1 -0.001139320 -0.000097494 0.000309747 9 1 0.000628301 0.000208583 -0.000068860 10 1 0.000174725 0.000068274 -0.000696566 11 1 0.000628156 -0.000951311 -0.000532001 12 1 -0.000238723 0.000474140 -0.000431492 13 1 0.000427660 0.000818605 -0.000143543 14 1 0.000194755 0.000092466 0.000610456 15 1 -0.000013287 0.000531278 0.000299166 16 1 -0.000532711 0.000434700 -0.000445320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247024 RMS 0.001143282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004170090 RMS 0.000887332 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 13 14 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 --- -0.07167 0.00037 0.00855 0.01817 0.02074 Eigenvalues --- 0.02371 0.04123 0.04359 0.05327 0.05515 Eigenvalues --- 0.06225 0.06338 0.06615 0.07082 0.07242 Eigenvalues --- 0.08052 0.08271 0.08510 0.08734 0.09539 Eigenvalues --- 0.10035 0.12736 0.14954 0.15269 0.15863 Eigenvalues --- 0.19256 0.20145 0.27821 0.36024 0.36030 Eigenvalues --- 0.36033 0.36037 0.36042 0.36046 0.36079 Eigenvalues --- 0.36289 0.36370 0.37109 0.39844 0.41699 Eigenvalues --- 0.46102 0.537491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 D21 D18 1 0.58594 -0.53606 -0.14289 -0.13847 -0.13745 D38 D41 R13 A5 R5 1 0.13560 0.13485 -0.13258 -0.11893 0.11716 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05134 -0.14289 -0.00011 -0.07167 2 R2 -0.51271 0.58594 -0.00215 0.00037 3 R3 0.00243 -0.00281 0.00053 0.00855 4 R4 0.00187 -0.00639 0.00055 0.01817 5 R5 -0.07156 0.11716 0.00009 0.02074 6 R6 -0.00027 -0.00789 0.00012 0.02371 7 R7 0.41398 -0.53606 -0.00055 0.04123 8 R8 -0.00436 -0.00026 0.00012 0.04359 9 R9 -0.00384 -0.00070 0.00021 0.05327 10 R10 -0.04293 0.10471 0.00068 0.05515 11 R11 -0.00438 -0.00030 0.00034 0.06225 12 R12 -0.00381 -0.00173 0.00037 0.06338 13 R13 0.04518 -0.13258 0.00001 0.06615 14 R14 -0.00014 -0.00693 -0.00050 0.07082 15 R15 0.00188 -0.00150 -0.00049 0.07242 16 R16 0.00234 0.00053 0.00018 0.08052 17 A1 0.11819 -0.08756 -0.00012 0.08271 18 A2 -0.05063 0.04708 -0.00014 0.08510 19 A3 -0.00151 0.04170 -0.00088 0.08734 20 A4 0.03378 0.00291 -0.00011 0.09539 21 A5 -0.02367 -0.11893 0.00001 0.10035 22 A6 -0.01644 0.01479 0.00066 0.12736 23 A7 0.00834 0.01408 -0.00018 0.14954 24 A8 -0.01808 0.00505 -0.00041 0.15269 25 A9 -0.00258 -0.01905 -0.00143 0.15863 26 A10 -0.05345 0.10305 0.00023 0.19256 27 A11 0.03762 -0.03776 0.00005 0.20145 28 A12 0.01877 -0.03948 -0.00295 0.27821 29 A13 -0.03874 -0.02278 0.00007 0.36024 30 A14 -0.04211 0.09269 0.00024 0.36030 31 A15 0.01385 -0.01381 -0.00003 0.36033 32 A16 -0.01117 0.09388 0.00007 0.36037 33 A17 -0.04493 -0.02983 0.00012 0.36042 34 A18 -0.06689 0.10062 -0.00037 0.36046 35 A19 0.02647 -0.02653 -0.00043 0.36079 36 A20 0.01738 -0.04634 -0.00023 0.36289 37 A21 0.01816 -0.01199 -0.00020 0.36370 38 A22 -0.02624 0.02241 0.00155 0.37109 39 A23 -0.01985 -0.02930 0.00140 0.39844 40 A24 0.00349 0.00928 -0.00102 0.41699 41 A25 0.16102 -0.10914 -0.00261 0.46102 42 A26 0.04221 -0.09963 -0.00612 0.53749 43 A27 -0.04555 -0.01105 0.000001000.00000 44 A28 0.06916 0.03232 0.000001000.00000 45 A29 0.06030 0.05112 0.000001000.00000 46 A30 -0.22321 0.03172 0.000001000.00000 47 D1 0.02587 0.07930 0.000001000.00000 48 D2 -0.01158 0.07536 0.000001000.00000 49 D3 -0.07736 0.11605 0.000001000.00000 50 D4 -0.11481 0.11211 0.000001000.00000 51 D5 0.06621 -0.09825 0.000001000.00000 52 D6 0.02876 -0.10219 0.000001000.00000 53 D7 0.02395 -0.01601 0.000001000.00000 54 D8 0.13701 -0.03106 0.000001000.00000 55 D9 -0.08843 -0.02373 0.000001000.00000 56 D10 0.02944 0.00233 0.000001000.00000 57 D11 0.14251 -0.01271 0.000001000.00000 58 D12 -0.08293 -0.00539 0.000001000.00000 59 D13 0.01161 -0.00886 0.000001000.00000 60 D14 0.12468 -0.02391 0.000001000.00000 61 D15 -0.10076 -0.01658 0.000001000.00000 62 D16 -0.12661 0.02175 0.000001000.00000 63 D17 -0.19415 0.04741 0.000001000.00000 64 D18 -0.05058 -0.13745 0.000001000.00000 65 D19 -0.08600 0.02073 0.000001000.00000 66 D20 -0.15354 0.04639 0.000001000.00000 67 D21 -0.00997 -0.13847 0.000001000.00000 68 D22 0.00808 0.01221 0.000001000.00000 69 D23 0.01458 0.00717 0.000001000.00000 70 D24 0.01145 0.01395 0.000001000.00000 71 D25 0.00625 0.02073 0.000001000.00000 72 D26 0.01275 0.01568 0.000001000.00000 73 D27 0.00962 0.02246 0.000001000.00000 74 D28 0.00631 0.01565 0.000001000.00000 75 D29 0.01281 0.01061 0.000001000.00000 76 D30 0.00967 0.01739 0.000001000.00000 77 D31 0.17921 -0.05628 0.000001000.00000 78 D32 0.05257 -0.04774 0.000001000.00000 79 D33 0.23061 -0.07264 0.000001000.00000 80 D34 0.10397 -0.06410 0.000001000.00000 81 D35 0.09891 0.10383 0.000001000.00000 82 D36 -0.02774 0.11237 0.000001000.00000 83 D37 -0.10936 -0.03919 0.000001000.00000 84 D38 -0.28160 0.13560 0.000001000.00000 85 D39 -0.02679 -0.10338 0.000001000.00000 86 D40 0.02231 -0.03994 0.000001000.00000 87 D41 -0.14993 0.13485 0.000001000.00000 88 D42 0.10487 -0.10414 0.000001000.00000 RFO step: Lambda0=1.805154339D-07 Lambda=-2.10093192D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09771614 RMS(Int)= 0.01383762 Iteration 2 RMS(Cart)= 0.01237158 RMS(Int)= 0.00123440 Iteration 3 RMS(Cart)= 0.00015519 RMS(Int)= 0.00122453 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61737 -0.00417 0.00000 -0.02530 -0.02530 2.59207 R2 4.03467 -0.00050 0.00000 0.01160 0.01142 4.04608 R3 2.03006 -0.00040 0.00000 -0.00174 -0.00174 2.02832 R4 2.03133 -0.00008 0.00000 -0.00260 -0.00260 2.02873 R5 2.62138 -0.00414 0.00000 -0.03222 -0.03187 2.58952 R6 2.03246 0.00055 0.00000 0.00372 0.00372 2.03618 R7 4.03405 -0.00013 0.00000 0.02539 0.02556 4.05960 R8 2.03105 -0.00046 0.00000 -0.00384 -0.00384 2.02721 R9 2.02989 0.00000 0.00000 -0.00021 -0.00021 2.02968 R10 2.61262 -0.00261 0.00000 -0.01291 -0.01318 2.59945 R11 2.03092 -0.00063 0.00000 -0.00513 -0.00513 2.02579 R12 2.03018 0.00030 0.00000 0.00096 0.00096 2.03114 R13 2.61808 -0.00296 0.00000 -0.02200 -0.02205 2.59603 R14 2.03374 0.00038 0.00000 0.00013 0.00013 2.03386 R15 2.02949 0.00017 0.00000 0.00260 0.00260 2.03208 R16 2.03110 -0.00050 0.00000 -0.00434 -0.00434 2.02676 A1 1.80602 0.00055 0.00000 -0.00655 -0.01168 1.79434 A2 2.10136 -0.00032 0.00000 -0.03885 -0.03783 2.06353 A3 2.06062 0.00010 0.00000 0.03872 0.03887 2.09949 A4 1.75628 -0.00031 0.00000 0.00701 0.00835 1.76463 A5 1.60663 -0.00030 0.00000 -0.01349 -0.01136 1.59528 A6 1.99882 0.00025 0.00000 0.00910 0.00876 2.00758 A7 2.12005 -0.00117 0.00000 0.01984 0.01752 2.13757 A8 2.05202 0.00049 0.00000 -0.01602 -0.01549 2.03652 A9 2.05038 0.00069 0.00000 -0.01244 -0.01127 2.03911 A10 1.81786 0.00014 0.00000 -0.02793 -0.03039 1.78747 A11 2.08178 -0.00012 0.00000 -0.00278 -0.00313 2.07865 A12 2.07770 -0.00009 0.00000 0.00724 0.00739 2.08510 A13 1.77516 -0.00001 0.00000 -0.01938 -0.01778 1.75738 A14 1.58472 -0.00014 0.00000 0.01592 0.01579 1.60052 A15 1.99692 0.00022 0.00000 0.01396 0.01384 2.01076 A16 1.79526 0.00061 0.00000 0.01934 0.01596 1.81121 A17 1.75799 -0.00020 0.00000 0.00200 0.00393 1.76191 A18 1.61569 -0.00071 0.00000 -0.04568 -0.04547 1.57022 A19 2.09160 -0.00032 0.00000 0.00913 0.00948 2.10108 A20 2.07122 0.00019 0.00000 -0.00933 -0.00902 2.06220 A21 1.99899 0.00027 0.00000 0.01115 0.01076 2.00975 A22 2.13783 -0.00208 0.00000 -0.04938 -0.05120 2.08662 A23 2.04037 0.00128 0.00000 0.03173 0.03261 2.07298 A24 2.04439 0.00067 0.00000 0.02267 0.02328 2.06767 A25 1.80609 0.00040 0.00000 0.00771 0.00230 1.80839 A26 1.60012 -0.00095 0.00000 -0.02749 -0.02623 1.57390 A27 1.77137 0.00031 0.00000 0.00238 0.00427 1.77564 A28 2.08212 0.00051 0.00000 -0.02141 -0.02091 2.06121 A29 2.07356 -0.00036 0.00000 0.03583 0.03643 2.10999 A30 2.00204 -0.00003 0.00000 -0.00808 -0.00846 1.99358 D1 -1.16317 -0.00026 0.00000 0.05299 0.05337 -1.10981 D2 1.60176 -0.00006 0.00000 0.02435 0.02398 1.62574 D3 -3.10274 -0.00012 0.00000 0.06769 0.06855 -3.03420 D4 -0.33781 0.00008 0.00000 0.03906 0.03916 -0.29865 D5 0.57798 -0.00026 0.00000 0.04620 0.04561 0.62359 D6 -2.94028 -0.00006 0.00000 0.01757 0.01622 -2.92406 D7 0.10574 -0.00049 0.00000 -0.18605 -0.18636 -0.08062 D8 2.21224 -0.00018 0.00000 -0.21516 -0.21530 1.99695 D9 -2.05266 -0.00039 0.00000 -0.22975 -0.22966 -2.28232 D10 2.28841 -0.00076 0.00000 -0.22850 -0.22899 2.05942 D11 -1.88827 -0.00044 0.00000 -0.25762 -0.25793 -2.14620 D12 0.13000 -0.00066 0.00000 -0.27221 -0.27229 -0.14228 D13 -1.98024 -0.00061 0.00000 -0.22130 -0.22154 -2.20178 D14 0.12626 -0.00029 0.00000 -0.25042 -0.25048 -0.12422 D15 2.14454 -0.00051 0.00000 -0.26501 -0.26484 1.87970 D16 1.06970 0.00043 0.00000 0.09151 0.08918 1.15888 D17 3.03176 0.00046 0.00000 0.04600 0.04472 3.07648 D18 -0.65822 0.00055 0.00000 0.08683 0.08630 -0.57192 D19 -1.69556 0.00027 0.00000 0.12086 0.11947 -1.57610 D20 0.26649 0.00030 0.00000 0.07535 0.07501 0.34150 D21 2.85969 0.00038 0.00000 0.11618 0.11659 2.97628 D22 0.09246 0.00003 0.00000 -0.11971 -0.11945 -0.02699 D23 2.26090 -0.00016 0.00000 -0.10146 -0.10101 2.15989 D24 -2.00528 -0.00008 0.00000 -0.10030 -0.09966 -2.10494 D25 -2.08161 0.00010 0.00000 -0.09602 -0.09650 -2.17810 D26 0.08683 -0.00009 0.00000 -0.07777 -0.07806 0.00877 D27 2.10384 0.00000 0.00000 -0.07661 -0.07671 2.02713 D28 2.19176 -0.00009 0.00000 -0.11193 -0.11222 2.07954 D29 -1.92299 -0.00028 0.00000 -0.09368 -0.09378 -2.01676 D30 0.09402 -0.00020 0.00000 -0.09252 -0.09243 0.00159 D31 -1.16773 0.00037 0.00000 0.03924 0.04134 -1.12640 D32 1.59600 0.00015 0.00000 0.06012 0.06106 1.65706 D33 -3.09720 0.00033 0.00000 0.01907 0.02051 -3.07669 D34 -0.33347 0.00011 0.00000 0.03995 0.04023 -0.29323 D35 0.58132 -0.00004 0.00000 -0.00651 -0.00602 0.57530 D36 -2.93813 -0.00027 0.00000 0.01438 0.01371 -2.92442 D37 1.07458 -0.00009 0.00000 0.10555 0.10439 1.17897 D38 -0.66612 0.00063 0.00000 0.14098 0.14099 -0.52513 D39 3.01969 0.00040 0.00000 0.13073 0.12940 -3.13410 D40 -1.68834 0.00001 0.00000 0.08283 0.08277 -1.60557 D41 2.85415 0.00074 0.00000 0.11827 0.11937 2.97351 D42 0.25678 0.00050 0.00000 0.10802 0.10777 0.36455 Item Value Threshold Converged? Maximum Force 0.004170 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.349228 0.001800 NO RMS Displacement 0.106052 0.001200 NO Predicted change in Energy=-1.829172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487661 2.805877 0.176050 2 6 0 1.212343 1.645541 0.275641 3 6 0 0.677062 0.483650 0.766805 4 6 0 -0.788872 -0.015136 -0.722231 5 6 0 -0.703573 1.019079 -1.625174 6 6 0 -1.041019 2.291401 -1.232048 7 1 0 -1.788234 2.403662 -0.466931 8 1 0 -0.989022 3.112400 -1.920196 9 1 0 -0.077993 0.899109 -2.492713 10 1 0 2.065982 1.550832 -0.374999 11 1 0 0.941861 3.647996 -0.310360 12 1 0 -0.244841 3.052483 0.921133 13 1 0 -0.472705 -1.001996 -0.996706 14 1 0 -1.560675 0.026062 0.024692 15 1 0 1.274127 -0.407590 0.764644 16 1 0 -0.072257 0.530412 1.534884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371664 0.000000 3 C 2.403665 1.370313 0.000000 4 C 3.224060 2.785401 2.148250 0.000000 5 C 2.802872 2.770611 2.813255 1.375567 0.000000 6 C 2.141095 2.787096 3.196120 2.375627 1.373761 7 H 2.398937 3.182707 3.359499 2.629541 2.105964 8 H 2.582401 3.437933 4.111708 3.355095 2.133192 9 H 3.328366 3.144187 3.371524 2.115609 1.076275 10 H 2.090428 1.077498 2.090859 3.274602 3.084823 11 H 1.073340 2.103898 3.353132 4.072299 3.368590 12 H 1.073555 2.125918 2.733610 3.522343 3.290721 13 H 4.098482 3.386400 2.576641 1.072003 2.129089 14 H 3.456293 3.221074 2.401580 1.074836 2.107787 15 H 3.360259 2.111465 1.072753 2.573088 3.414369 16 H 2.708815 2.116459 1.074063 2.430170 3.259344 6 7 8 9 10 6 C 0.000000 7 H 1.075331 0.000000 8 H 1.072516 1.803616 0.000000 9 H 2.110728 3.048343 2.460976 0.000000 10 H 3.307027 3.948512 3.762868 3.083194 0.000000 11 H 2.573262 3.004381 2.570359 3.655017 2.380320 12 H 2.418539 2.174799 2.937779 4.039703 3.045457 13 H 3.350348 3.689144 4.248255 2.451130 3.653544 14 H 2.642196 2.438536 3.692541 3.049244 3.954405 15 H 4.078141 4.335662 4.971975 3.761126 2.400257 16 H 3.419868 3.234332 4.409614 4.044442 3.043185 11 12 13 14 15 11 H 0.000000 12 H 1.810931 0.000000 13 H 4.908615 4.490971 0.000000 14 H 4.415128 3.419686 1.812136 0.000000 15 H 4.208778 3.782043 2.550901 2.961703 0.000000 16 H 3.762007 2.601407 2.986232 2.179550 1.812696 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 -1.098802 1.187197 -0.148851 2 6 0 -1.379603 -0.033119 0.411008 3 6 0 -1.051459 -1.215478 -0.198996 4 6 0 1.096060 -1.174369 -0.160915 5 6 0 1.390149 0.034033 0.426844 6 6 0 1.041375 1.200118 -0.210198 7 1 0 1.013889 1.201293 -1.285177 8 1 0 1.266355 2.154071 0.225289 9 1 0 1.573146 0.063550 1.487037 10 1 0 -1.507690 -0.056819 1.480604 11 1 0 -1.294338 2.068955 0.431086 12 1 0 -1.156387 1.321155 -1.212459 13 1 0 1.308256 -2.092122 0.350838 14 1 0 1.115619 -1.234580 -1.233885 15 1 0 -1.241975 -2.137882 0.314495 16 1 0 -1.063181 -1.277918 -1.271178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981124 3.7613527 2.4034312 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 229.7193492578 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= 7.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.000204 -0.004801 -0.030584 Ang= -3.55 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) = -231.601717614 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.003379109 0.009573045 -0.003981449 2 6 0.006242381 -0.001739247 -0.003940193 3 6 -0.001267898 -0.007468467 0.002927596 4 6 0.000622881 -0.004839774 0.003416648 5 6 0.000173104 -0.002300836 -0.001502349 6 6 -0.002939680 0.009270095 0.002343231 7 1 -0.001091819 -0.000179910 -0.001949736 8 1 0.002512759 0.000780026 -0.000590144 9 1 -0.001157159 -0.000442250 -0.000075154 10 1 0.000989029 0.000321855 0.001851553 11 1 -0.001237261 0.002195852 0.000826961 12 1 0.000468753 -0.000640703 0.000761638 13 1 0.000150804 -0.001258097 -0.000277518 14 1 0.000004853 -0.001589023 -0.001122585 15 1 -0.000771816 -0.001649344 0.000663790 16 1 0.000680177 -0.000033223 0.000647710 ------------------------------------------------------------------- Cartesian Forces: Max 0.009573045 RMS 0.002965853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011853493 RMS 0.002300413 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 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 --- -0.07141 0.00320 0.01134 0.01534 0.02076 Eigenvalues --- 0.02391 0.04140 0.04395 0.05270 0.05667 Eigenvalues --- 0.06213 0.06296 0.06565 0.07123 0.07291 Eigenvalues --- 0.08036 0.08195 0.08481 0.08728 0.09564 Eigenvalues --- 0.09936 0.12663 0.14841 0.15230 0.15900 Eigenvalues --- 0.18887 0.20203 0.28064 0.36025 0.36032 Eigenvalues --- 0.36036 0.36038 0.36042 0.36053 0.36081 Eigenvalues --- 0.36289 0.36370 0.37155 0.39912 0.41623 Eigenvalues --- 0.46155 0.545631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D18 R1 1 0.58686 -0.52889 -0.14581 -0.13965 -0.13439 D41 D38 R13 R5 A5 1 0.13135 0.13129 -0.12574 0.12509 -0.11735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04622 -0.13439 -0.00096 -0.07141 2 R2 -0.53312 0.58686 0.00100 0.00320 3 R3 0.00157 -0.00251 0.00303 0.01134 4 R4 0.00095 -0.00725 -0.00018 0.01534 5 R5 -0.05854 0.12509 -0.00108 0.02076 6 R6 0.00016 -0.00756 -0.00059 0.02391 7 R7 0.39295 -0.52889 0.00046 0.04140 8 R8 -0.00533 0.00014 -0.00007 0.04395 9 R9 -0.00434 -0.00086 -0.00054 0.05270 10 R10 -0.06284 0.10821 -0.00086 0.05667 11 R11 -0.00555 0.00056 -0.00079 0.06213 12 R12 -0.00412 -0.00304 0.00037 0.06296 13 R13 0.02933 -0.12574 -0.00009 0.06565 14 R14 -0.00019 -0.00726 0.00133 0.07123 15 R15 0.00159 -0.00298 0.00068 0.07291 16 R16 0.00120 0.00117 -0.00016 0.08036 17 A1 0.12182 -0.09001 -0.00020 0.08195 18 A2 -0.03892 0.04576 0.00032 0.08481 19 A3 -0.00707 0.04198 -0.00084 0.08728 20 A4 0.03581 0.00356 0.00052 0.09564 21 A5 -0.03814 -0.11735 -0.00038 0.09936 22 A6 -0.01533 0.01342 -0.00201 0.12663 23 A7 -0.01642 0.02408 0.00041 0.14841 24 A8 -0.00998 0.00114 0.00072 0.15230 25 A9 0.00522 -0.02286 0.00233 0.15900 26 A10 -0.02394 0.10563 -0.00011 0.18887 27 A11 0.03359 -0.03883 0.00056 0.20203 28 A12 0.01519 -0.03493 0.00718 0.28064 29 A13 -0.05052 -0.02125 -0.00001 0.36025 30 A14 -0.05825 0.09188 0.00031 0.36032 31 A15 0.01502 -0.01262 -0.00015 0.36036 32 A16 -0.03041 0.09062 -0.00022 0.36038 33 A17 -0.03630 -0.02996 -0.00017 0.36042 34 A18 -0.06938 0.10544 0.00095 0.36053 35 A19 0.03017 -0.02178 0.00082 0.36081 36 A20 0.02194 -0.04748 0.00057 0.36289 37 A21 0.01361 -0.01204 -0.00005 0.36370 38 A22 -0.02495 0.01983 -0.00298 0.37155 39 A23 0.01368 -0.02948 -0.00283 0.39912 40 A24 -0.00783 0.01161 0.00289 0.41623 41 A25 0.17268 -0.11136 0.00560 0.46155 42 A26 0.01059 -0.09953 0.01808 0.54563 43 A27 0.08538 -0.01247 0.000001000.00000 44 A28 0.03742 0.02578 0.000001000.00000 45 A29 0.00220 0.05535 0.000001000.00000 46 A30 -0.18764 0.03184 0.000001000.00000 47 D1 0.06607 0.08102 0.000001000.00000 48 D2 0.00876 0.08195 0.000001000.00000 49 D3 -0.04032 0.11560 0.000001000.00000 50 D4 -0.09764 0.11653 0.000001000.00000 51 D5 0.09453 -0.10311 0.000001000.00000 52 D6 0.03722 -0.10219 0.000001000.00000 53 D7 -0.00584 -0.00929 0.000001000.00000 54 D8 0.05979 -0.02563 0.000001000.00000 55 D9 -0.12184 -0.01712 0.000001000.00000 56 D10 0.01189 0.00806 0.000001000.00000 57 D11 0.07752 -0.00828 0.000001000.00000 58 D12 -0.10410 0.00024 0.000001000.00000 59 D13 -0.00824 -0.00471 0.000001000.00000 60 D14 0.05739 -0.02105 0.000001000.00000 61 D15 -0.12423 -0.01254 0.000001000.00000 62 D16 -0.14615 0.02299 0.000001000.00000 63 D17 -0.20946 0.05099 0.000001000.00000 64 D18 -0.06702 -0.13965 0.000001000.00000 65 D19 -0.08545 0.01684 0.000001000.00000 66 D20 -0.14876 0.04483 0.000001000.00000 67 D21 -0.00632 -0.14581 0.000001000.00000 68 D22 0.00473 0.00182 0.000001000.00000 69 D23 0.00981 0.00178 0.000001000.00000 70 D24 0.00551 0.00930 0.000001000.00000 71 D25 -0.00344 0.01322 0.000001000.00000 72 D26 0.00164 0.01319 0.000001000.00000 73 D27 -0.00266 0.02071 0.000001000.00000 74 D28 0.00059 0.00819 0.000001000.00000 75 D29 0.00567 0.00815 0.000001000.00000 76 D30 0.00136 0.01567 0.000001000.00000 77 D31 0.16736 -0.05953 0.000001000.00000 78 D32 0.10690 -0.05117 0.000001000.00000 79 D33 0.22030 -0.07695 0.000001000.00000 80 D34 0.15984 -0.06860 0.000001000.00000 81 D35 0.07520 0.10142 0.000001000.00000 82 D36 0.01474 0.10977 0.000001000.00000 83 D37 -0.06619 -0.04130 0.000001000.00000 84 D38 -0.18910 0.13129 0.000001000.00000 85 D39 0.17352 -0.11237 0.000001000.00000 86 D40 -0.01032 -0.04124 0.000001000.00000 87 D41 -0.13323 0.13135 0.000001000.00000 88 D42 0.22940 -0.11231 0.000001000.00000 RFO step: Lambda0=1.283622737D-05 Lambda=-2.01298197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03314018 RMS(Int)= 0.00070848 Iteration 2 RMS(Cart)= 0.00076495 RMS(Int)= 0.00009941 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59207 0.01185 0.00000 0.02060 0.02061 2.61268 R2 4.04608 0.00004 0.00000 0.00972 0.00972 4.05581 R3 2.02832 0.00082 0.00000 0.00113 0.00113 2.02944 R4 2.02873 0.00006 0.00000 0.00088 0.00088 2.02960 R5 2.58952 0.01025 0.00000 0.02252 0.02260 2.61211 R6 2.03618 -0.00036 0.00000 -0.00100 -0.00100 2.03518 R7 4.05960 0.00115 0.00000 -0.00758 -0.00758 4.05203 R8 2.02721 0.00094 0.00000 0.00202 0.00202 2.02923 R9 2.02968 -0.00001 0.00000 0.00033 0.00033 2.03001 R10 2.59945 0.00715 0.00000 0.01364 0.01357 2.61301 R11 2.02579 0.00127 0.00000 0.00337 0.00337 2.02916 R12 2.03114 -0.00084 0.00000 -0.00144 -0.00144 2.02970 R13 2.59603 0.00931 0.00000 0.01596 0.01594 2.61198 R14 2.03386 -0.00056 0.00000 0.00032 0.00032 2.03419 R15 2.03208 -0.00065 0.00000 -0.00217 -0.00217 2.02991 R16 2.02676 0.00110 0.00000 0.00258 0.00258 2.02934 A1 1.79434 -0.00103 0.00000 0.00661 0.00628 1.80063 A2 2.06353 0.00087 0.00000 0.02055 0.02060 2.08413 A3 2.09949 -0.00026 0.00000 -0.01906 -0.01905 2.08044 A4 1.76463 0.00064 0.00000 0.00047 0.00031 1.76494 A5 1.59528 0.00037 0.00000 -0.00286 -0.00266 1.59262 A6 2.00758 -0.00062 0.00000 -0.00493 -0.00493 2.00264 A7 2.13757 0.00289 0.00000 -0.00967 -0.00989 2.12768 A8 2.03652 -0.00114 0.00000 0.01162 0.01145 2.04797 A9 2.03911 -0.00146 0.00000 0.00971 0.00963 2.04874 A10 1.78747 -0.00094 0.00000 0.01164 0.01167 1.79914 A11 2.07865 0.00065 0.00000 0.00984 0.00970 2.08834 A12 2.08510 0.00015 0.00000 -0.00958 -0.00958 2.07551 A13 1.75738 0.00021 0.00000 0.00562 0.00555 1.76293 A14 1.60052 0.00047 0.00000 -0.00283 -0.00292 1.59760 A15 2.01076 -0.00069 0.00000 -0.00827 -0.00827 2.00249 A16 1.81121 -0.00095 0.00000 -0.00526 -0.00543 1.80578 A17 1.76191 0.00036 0.00000 0.00291 0.00299 1.76490 A18 1.57022 0.00097 0.00000 0.01937 0.01930 1.58952 A19 2.10108 0.00049 0.00000 -0.01026 -0.01025 2.09083 A20 2.06220 -0.00006 0.00000 0.01044 0.01042 2.07262 A21 2.00975 -0.00061 0.00000 -0.00754 -0.00762 2.00213 A22 2.08662 0.00446 0.00000 0.03201 0.03192 2.11855 A23 2.07298 -0.00255 0.00000 -0.01988 -0.01982 2.05316 A24 2.06767 -0.00173 0.00000 -0.01593 -0.01591 2.05176 A25 1.80839 -0.00076 0.00000 -0.00517 -0.00564 1.80275 A26 1.57390 0.00179 0.00000 0.01993 0.02002 1.59392 A27 1.77564 -0.00103 0.00000 -0.01413 -0.01422 1.76142 A28 2.06121 -0.00101 0.00000 0.01020 0.01027 2.07147 A29 2.10999 0.00086 0.00000 -0.01524 -0.01539 2.09460 A30 1.99358 0.00017 0.00000 0.00686 0.00695 2.00052 D1 -1.10981 0.00044 0.00000 -0.01410 -0.01418 -1.12399 D2 1.62574 0.00087 0.00000 0.02067 0.02061 1.64635 D3 -3.03420 -0.00005 0.00000 -0.02807 -0.02816 -3.06236 D4 -0.29865 0.00038 0.00000 0.00670 0.00663 -0.29202 D5 0.62359 0.00015 0.00000 -0.01959 -0.01970 0.60389 D6 -2.92406 0.00057 0.00000 0.01517 0.01509 -2.90896 D7 -0.08062 0.00071 0.00000 0.05524 0.05520 -0.02542 D8 1.99695 0.00006 0.00000 0.07066 0.07067 2.06762 D9 -2.28232 0.00055 0.00000 0.08088 0.08081 -2.20151 D10 2.05942 0.00152 0.00000 0.08039 0.08035 2.13977 D11 -2.14620 0.00087 0.00000 0.09582 0.09582 -2.05038 D12 -0.14228 0.00136 0.00000 0.10604 0.10596 -0.03632 D13 -2.20178 0.00105 0.00000 0.07473 0.07471 -2.12707 D14 -0.12422 0.00040 0.00000 0.09016 0.09019 -0.03403 D15 1.87970 0.00088 0.00000 0.10038 0.10032 1.98002 D16 1.15888 -0.00029 0.00000 -0.01462 -0.01486 1.14402 D17 3.07648 -0.00038 0.00000 0.00436 0.00435 3.08083 D18 -0.57192 -0.00032 0.00000 -0.01532 -0.01536 -0.58729 D19 -1.57610 -0.00079 0.00000 -0.04984 -0.05006 -1.62616 D20 0.34150 -0.00088 0.00000 -0.03086 -0.03085 0.31065 D21 2.97628 -0.00082 0.00000 -0.05053 -0.05056 2.92572 D22 -0.02699 -0.00043 0.00000 0.01070 0.01072 -0.01626 D23 2.15989 -0.00012 0.00000 -0.00157 -0.00154 2.15835 D24 -2.10494 -0.00051 0.00000 -0.00485 -0.00478 -2.10972 D25 -2.17810 -0.00087 0.00000 -0.00650 -0.00656 -2.18466 D26 0.00877 -0.00056 0.00000 -0.01876 -0.01882 -0.01005 D27 2.02713 -0.00094 0.00000 -0.02205 -0.02206 2.00506 D28 2.07954 -0.00030 0.00000 0.00191 0.00189 2.08143 D29 -2.01676 0.00001 0.00000 -0.01035 -0.01037 -2.02714 D30 0.00159 -0.00037 0.00000 -0.01364 -0.01361 -0.01203 D31 -1.12640 -0.00011 0.00000 -0.00051 -0.00035 -1.12674 D32 1.65706 0.00007 0.00000 -0.01561 -0.01551 1.64155 D33 -3.07669 -0.00012 0.00000 0.00476 0.00483 -3.07186 D34 -0.29323 0.00006 0.00000 -0.01034 -0.01033 -0.30357 D35 0.57530 0.00046 0.00000 0.02261 0.02267 0.59797 D36 -2.92442 0.00065 0.00000 0.00752 0.00751 -2.91692 D37 1.17897 0.00033 0.00000 -0.03280 -0.03286 1.14611 D38 -0.52513 -0.00103 0.00000 -0.05653 -0.05653 -0.58166 D39 -3.13410 -0.00111 0.00000 -0.06255 -0.06256 3.08653 D40 -1.60557 0.00032 0.00000 -0.01690 -0.01691 -1.62248 D41 2.97351 -0.00104 0.00000 -0.04063 -0.04057 2.93294 D42 0.36455 -0.00112 0.00000 -0.04665 -0.04660 0.31795 Item Value Threshold Converged? Maximum Force 0.011853 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.120815 0.001800 NO RMS Displacement 0.033056 0.001200 NO Predicted change in Energy=-1.095257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479893 2.810250 0.179649 2 6 0 1.226252 1.649431 0.263055 3 6 0 0.693195 0.471698 0.752407 4 6 0 -0.801936 -0.025542 -0.701932 5 6 0 -0.726780 1.014895 -1.609586 6 6 0 -1.043548 2.310572 -1.247164 7 1 0 -1.814744 2.467594 -0.516091 8 1 0 -0.929017 3.109669 -1.955360 9 1 0 -0.100787 0.878655 -2.474633 10 1 0 2.097383 1.575231 -0.365827 11 1 0 0.910849 3.682853 -0.274419 12 1 0 -0.258749 3.013496 0.932387 13 1 0 -0.488766 -1.010709 -0.992432 14 1 0 -1.569353 -0.001522 0.049151 15 1 0 1.287895 -0.422403 0.749050 16 1 0 -0.041944 0.519613 1.534235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382573 0.000000 3 C 2.417101 1.382270 0.000000 4 C 3.234499 2.801835 2.144240 0.000000 5 C 2.807263 2.779164 2.808986 1.382748 0.000000 6 C 2.146240 2.805327 3.224286 2.411033 1.382198 7 H 2.422154 3.244089 3.447093 2.697414 2.118899 8 H 2.575450 3.420357 4.113693 3.378872 2.132731 9 H 3.333686 3.138481 3.348105 2.109893 1.076445 10 H 2.106914 1.076971 2.107125 3.328887 3.136368 11 H 1.073935 2.126773 3.378352 4.107139 3.403307 12 H 1.074018 2.124595 2.720170 3.493107 3.267275 13 H 4.112396 3.404979 2.576631 1.073788 2.130868 14 H 3.481739 3.253738 2.416119 1.074073 2.120010 15 H 3.380404 2.128964 1.073823 2.574925 3.418758 16 H 2.711870 2.121488 1.074235 2.423887 3.255444 6 7 8 9 10 6 C 0.000000 7 H 1.074182 0.000000 8 H 1.073879 1.807836 0.000000 9 H 2.108522 3.049306 2.435782 0.000000 10 H 3.344088 4.015423 3.747027 3.124776 0.000000 11 H 2.578577 2.994014 2.557188 3.705115 2.420390 12 H 2.420837 2.194816 2.966074 4.023715 3.050462 13 H 3.376918 3.752827 4.254241 2.432518 3.710510 14 H 2.702348 2.544848 3.756010 3.049735 4.012893 15 H 4.109702 4.424820 4.970319 3.743437 2.426678 16 H 3.456432 3.337857 4.435377 4.025344 3.049801 11 12 13 14 15 11 H 0.000000 12 H 1.808972 0.000000 13 H 4.950150 4.466773 0.000000 14 H 4.453170 3.404133 1.808596 0.000000 15 H 4.247680 3.772416 2.556441 2.971677 0.000000 16 H 3.766316 2.574622 2.987572 2.193179 1.808973 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 -1.084746 1.201743 -0.168605 2 6 0 -1.388275 -0.014730 0.414124 3 6 0 -1.061150 -1.215164 -0.188052 4 6 0 1.082952 -1.198896 -0.169885 5 6 0 1.390733 0.014552 0.417316 6 6 0 1.061368 1.211960 -0.189483 7 1 0 1.075508 1.267473 -1.262136 8 1 0 1.265278 2.140849 0.309319 9 1 0 1.563482 0.025619 1.479751 10 1 0 -1.560889 -0.024611 1.477126 11 1 0 -1.291060 2.109302 0.367219 12 1 0 -1.119023 1.293475 -1.238150 13 1 0 1.292594 -2.113081 0.352931 14 1 0 1.112727 -1.277013 -1.240700 15 1 0 -1.263541 -2.138050 0.322257 16 1 0 -1.080364 -1.280762 -1.260110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285877 3.7498229 2.3764511 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 228.6603563583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000078 0.002926 0.005138 Ang= -0.68 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) = -231.602758677 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000657178 -0.001435020 -0.000713659 2 6 -0.000614086 0.000471917 0.000649578 3 6 0.000096883 0.001005277 -0.001027756 4 6 0.000571752 0.000909688 -0.000081972 5 6 -0.000438986 0.000587922 0.001281572 6 6 0.000324560 -0.000886081 -0.000159446 7 1 -0.000218639 0.000017790 -0.000104122 8 1 0.000480146 -0.000268206 -0.000155256 9 1 -0.000396144 -0.000124066 -0.000037965 10 1 -0.000324956 -0.000019119 0.000327292 11 1 -0.000109925 0.000169454 0.000195419 12 1 0.000028333 -0.000317882 0.000143834 13 1 0.000082885 0.000024811 -0.000168148 14 1 -0.000214849 -0.000155654 -0.000112948 15 1 -0.000028359 -0.000064441 -0.000121891 16 1 0.000104207 0.000083608 0.000085466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435020 RMS 0.000489347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550921 RMS 0.000310871 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07266 0.00356 0.00966 0.01829 0.02053 Eigenvalues --- 0.02416 0.04120 0.04344 0.05271 0.05605 Eigenvalues --- 0.06235 0.06298 0.06583 0.07139 0.07296 Eigenvalues --- 0.07998 0.08234 0.08513 0.08710 0.09536 Eigenvalues --- 0.09953 0.12698 0.14974 0.15245 0.15885 Eigenvalues --- 0.19010 0.20175 0.28016 0.36025 0.36033 Eigenvalues --- 0.36036 0.36039 0.36043 0.36056 0.36081 Eigenvalues --- 0.36292 0.36371 0.37163 0.39909 0.41671 Eigenvalues --- 0.46193 0.554021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 R1 R13 1 0.58744 -0.52902 -0.14478 -0.14473 -0.13349 D18 D38 D41 A5 D42 1 -0.13313 0.12814 0.12748 -0.12389 -0.11979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04975 -0.14473 0.00033 -0.07266 2 R2 -0.53533 0.58744 0.00040 0.00356 3 R3 0.00174 -0.00272 -0.00055 0.00966 4 R4 0.00107 -0.00782 -0.00037 0.01829 5 R5 -0.05393 0.11691 -0.00012 0.02053 6 R6 0.00001 -0.00956 0.00024 0.02416 7 R7 0.39407 -0.52902 0.00015 0.04120 8 R8 -0.00505 0.00009 0.00004 0.04344 9 R9 -0.00431 -0.00092 -0.00010 0.05271 10 R10 -0.06173 0.10291 -0.00009 0.05605 11 R11 -0.00506 0.00037 -0.00008 0.06235 12 R12 -0.00436 -0.00262 0.00006 0.06298 13 R13 0.03102 -0.13349 0.00010 0.06583 14 R14 -0.00015 -0.00804 -0.00019 0.07139 15 R15 0.00126 -0.00298 0.00003 0.07296 16 R16 0.00159 0.00025 0.00008 0.07998 17 A1 0.12214 -0.08722 0.00007 0.08234 18 A2 -0.03691 0.04700 0.00005 0.08513 19 A3 -0.00965 0.04068 0.00002 0.08710 20 A4 0.03547 0.00397 -0.00005 0.09536 21 A5 -0.03837 -0.12389 -0.00015 0.09953 22 A6 -0.01635 0.01562 0.00009 0.12698 23 A7 -0.01553 0.02076 0.00006 0.14974 24 A8 -0.00850 0.00332 0.00009 0.15245 25 A9 0.00617 -0.02034 0.00036 0.15885 26 A10 -0.02132 0.10606 -0.00035 0.19010 27 A11 0.03566 -0.03735 -0.00049 0.20175 28 A12 0.01494 -0.03844 -0.00021 0.28016 29 A13 -0.05071 -0.01854 0.00001 0.36025 30 A14 -0.05910 0.08644 -0.00002 0.36033 31 A15 0.01433 -0.01239 0.00004 0.36036 32 A16 -0.03307 0.08966 0.00010 0.36039 33 A17 -0.03645 -0.02676 0.00006 0.36043 34 A18 -0.06498 0.10209 -0.00009 0.36056 35 A19 0.02960 -0.02527 0.00013 0.36081 36 A20 0.02426 -0.04657 -0.00007 0.36292 37 A21 0.01343 -0.01183 -0.00018 0.36371 38 A22 -0.02371 0.02317 -0.00026 0.37163 39 A23 0.01155 -0.03070 0.00008 0.39909 40 A24 -0.00848 0.00997 -0.00025 0.41671 41 A25 0.17123 -0.11134 -0.00049 0.46193 42 A26 0.01205 -0.09572 -0.00256 0.55402 43 A27 0.08695 -0.01767 0.000001000.00000 44 A28 0.03703 0.02811 0.000001000.00000 45 A29 0.00371 0.05059 0.000001000.00000 46 A30 -0.18684 0.03493 0.000001000.00000 47 D1 0.06743 0.07910 0.000001000.00000 48 D2 0.01460 0.08598 0.000001000.00000 49 D3 -0.04406 0.11274 0.000001000.00000 50 D4 -0.09689 0.11961 0.000001000.00000 51 D5 0.09223 -0.10780 0.000001000.00000 52 D6 0.03941 -0.10092 0.000001000.00000 53 D7 0.00034 -0.00505 0.000001000.00000 54 D8 0.07015 -0.02127 0.000001000.00000 55 D9 -0.10849 -0.00903 0.000001000.00000 56 D10 0.02276 0.01384 0.000001000.00000 57 D11 0.09257 -0.00239 0.000001000.00000 58 D12 -0.08608 0.00985 0.000001000.00000 59 D13 0.00141 0.00204 0.000001000.00000 60 D14 0.07122 -0.01419 0.000001000.00000 61 D15 -0.10743 -0.00194 0.000001000.00000 62 D16 -0.14815 0.02040 0.000001000.00000 63 D17 -0.20937 0.05404 0.000001000.00000 64 D18 -0.07007 -0.13313 0.000001000.00000 65 D19 -0.09234 0.00875 0.000001000.00000 66 D20 -0.15357 0.04239 0.000001000.00000 67 D21 -0.01426 -0.14478 0.000001000.00000 68 D22 0.00524 0.00616 0.000001000.00000 69 D23 0.00905 0.00306 0.000001000.00000 70 D24 0.00393 0.01101 0.000001000.00000 71 D25 -0.00460 0.01316 0.000001000.00000 72 D26 -0.00080 0.01006 0.000001000.00000 73 D27 -0.00592 0.01801 0.000001000.00000 74 D28 0.00042 0.00841 0.000001000.00000 75 D29 0.00423 0.00530 0.000001000.00000 76 D30 -0.00089 0.01325 0.000001000.00000 77 D31 0.16742 -0.05813 0.000001000.00000 78 D32 0.10393 -0.04914 0.000001000.00000 79 D33 0.22212 -0.07612 0.000001000.00000 80 D34 0.15864 -0.06713 0.000001000.00000 81 D35 0.07865 0.10089 0.000001000.00000 82 D36 0.01517 0.10988 0.000001000.00000 83 D37 -0.07165 -0.04203 0.000001000.00000 84 D38 -0.19926 0.12814 0.000001000.00000 85 D39 0.16050 -0.11913 0.000001000.00000 86 D40 -0.01232 -0.04269 0.000001000.00000 87 D41 -0.13992 0.12748 0.000001000.00000 88 D42 0.21984 -0.11979 0.000001000.00000 RFO step: Lambda0=1.513469768D-06 Lambda=-1.04041455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01466832 RMS(Int)= 0.00011600 Iteration 2 RMS(Cart)= 0.00013557 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61268 -0.00155 0.00000 -0.00322 -0.00321 2.60947 R2 4.05581 -0.00014 0.00000 -0.01470 -0.01471 4.04110 R3 2.02944 0.00001 0.00000 0.00003 0.00003 2.02947 R4 2.02960 0.00002 0.00000 0.00062 0.00062 2.03022 R5 2.61211 -0.00126 0.00000 -0.00289 -0.00288 2.60923 R6 2.03518 -0.00045 0.00000 -0.00166 -0.00166 2.03352 R7 4.05203 -0.00033 0.00000 -0.00885 -0.00885 4.04318 R8 2.02923 0.00004 0.00000 0.00031 0.00031 2.02954 R9 2.03001 -0.00001 0.00000 0.00009 0.00009 2.03010 R10 2.61301 -0.00106 0.00000 -0.00359 -0.00359 2.60942 R11 2.02916 0.00005 0.00000 0.00036 0.00036 2.02953 R12 2.02970 0.00007 0.00000 0.00055 0.00055 2.03026 R13 2.61198 -0.00144 0.00000 -0.00243 -0.00244 2.60953 R14 2.03419 -0.00018 0.00000 -0.00026 -0.00026 2.03393 R15 2.02991 0.00009 0.00000 0.00026 0.00026 2.03017 R16 2.02934 -0.00005 0.00000 -0.00002 -0.00002 2.02931 A1 1.80063 0.00012 0.00000 0.00467 0.00458 1.80521 A2 2.08413 -0.00001 0.00000 0.00472 0.00472 2.08885 A3 2.08044 -0.00009 0.00000 -0.00748 -0.00748 2.07296 A4 1.76494 0.00006 0.00000 -0.00100 -0.00099 1.76395 A5 1.59262 -0.00007 0.00000 0.00223 0.00228 1.59490 A6 2.00264 0.00004 0.00000 -0.00062 -0.00063 2.00201 A7 2.12768 -0.00002 0.00000 -0.00544 -0.00547 2.12221 A8 2.04797 0.00003 0.00000 0.00293 0.00293 2.05091 A9 2.04874 -0.00005 0.00000 0.00234 0.00236 2.05110 A10 1.79914 0.00020 0.00000 0.00552 0.00549 1.80463 A11 2.08834 -0.00005 0.00000 0.00108 0.00107 2.08941 A12 2.07551 -0.00003 0.00000 -0.00237 -0.00236 2.07315 A13 1.76293 -0.00006 0.00000 0.00160 0.00162 1.76455 A14 1.59760 -0.00007 0.00000 -0.00380 -0.00380 1.59380 A15 2.00249 0.00004 0.00000 -0.00070 -0.00071 2.00179 A16 1.80578 -0.00010 0.00000 -0.00192 -0.00198 1.80381 A17 1.76490 0.00011 0.00000 0.00000 0.00004 1.76494 A18 1.58952 0.00015 0.00000 0.00513 0.00513 1.59465 A19 2.09083 -0.00009 0.00000 -0.00380 -0.00380 2.08703 A20 2.07262 0.00001 0.00000 0.00299 0.00299 2.07562 A21 2.00213 0.00001 0.00000 -0.00046 -0.00046 2.00167 A22 2.11855 0.00014 0.00000 0.00624 0.00620 2.12474 A23 2.05316 -0.00015 0.00000 -0.00362 -0.00359 2.04957 A24 2.05176 0.00002 0.00000 -0.00258 -0.00257 2.04919 A25 1.80275 -0.00004 0.00000 0.00137 0.00126 1.80401 A26 1.59392 0.00011 0.00000 0.00250 0.00253 1.59645 A27 1.76142 -0.00001 0.00000 0.00154 0.00158 1.76300 A28 2.07147 -0.00009 0.00000 0.00336 0.00336 2.07483 A29 2.09460 -0.00007 0.00000 -0.00833 -0.00831 2.08630 A30 2.00052 0.00014 0.00000 0.00274 0.00272 2.00325 D1 -1.12399 0.00016 0.00000 -0.00703 -0.00702 -1.13101 D2 1.64635 0.00002 0.00000 -0.00699 -0.00699 1.63936 D3 -3.06236 0.00001 0.00000 -0.01124 -0.01123 -3.07359 D4 -0.29202 -0.00013 0.00000 -0.01120 -0.01120 -0.30322 D5 0.60389 0.00013 0.00000 -0.00400 -0.00402 0.59987 D6 -2.90896 -0.00001 0.00000 -0.00395 -0.00399 -2.91295 D7 -0.02542 0.00010 0.00000 0.02663 0.02663 0.00121 D8 2.06762 0.00003 0.00000 0.03106 0.03107 2.09868 D9 -2.20151 0.00020 0.00000 0.03461 0.03462 -2.16689 D10 2.13977 0.00017 0.00000 0.03325 0.03324 2.17301 D11 -2.05038 0.00009 0.00000 0.03769 0.03768 -2.01270 D12 -0.03632 0.00026 0.00000 0.04123 0.04124 0.00491 D13 -2.12707 0.00020 0.00000 0.03301 0.03300 -2.09407 D14 -0.03403 0.00012 0.00000 0.03744 0.03744 0.00341 D15 1.98002 0.00029 0.00000 0.04099 0.04100 2.02102 D16 1.14402 -0.00020 0.00000 -0.01306 -0.01310 1.13092 D17 3.08083 -0.00016 0.00000 -0.00671 -0.00673 3.07410 D18 -0.58729 -0.00023 0.00000 -0.01107 -0.01108 -0.59837 D19 -1.62616 -0.00008 0.00000 -0.01322 -0.01325 -1.63941 D20 0.31065 -0.00004 0.00000 -0.00687 -0.00687 0.30378 D21 2.92572 -0.00011 0.00000 -0.01123 -0.01123 2.91449 D22 -0.01626 0.00001 0.00000 0.01465 0.01466 -0.00161 D23 2.15835 -0.00008 0.00000 0.00968 0.00969 2.16804 D24 -2.10972 -0.00003 0.00000 0.01037 0.01039 -2.09934 D25 -2.18466 0.00001 0.00000 0.01063 0.01062 -2.17404 D26 -0.01005 -0.00007 0.00000 0.00566 0.00565 -0.00440 D27 2.00506 -0.00002 0.00000 0.00635 0.00635 2.01141 D28 2.08143 -0.00001 0.00000 0.01202 0.01202 2.09345 D29 -2.02714 -0.00009 0.00000 0.00705 0.00705 -2.02009 D30 -0.01203 -0.00004 0.00000 0.00775 0.00775 -0.00428 D31 -1.12674 0.00004 0.00000 -0.00285 -0.00279 -1.12954 D32 1.64155 0.00007 0.00000 -0.00334 -0.00331 1.63824 D33 -3.07186 0.00001 0.00000 0.00034 0.00037 -3.07149 D34 -0.30357 0.00004 0.00000 -0.00015 -0.00015 -0.30371 D35 0.59797 0.00016 0.00000 0.00309 0.00310 0.60108 D36 -2.91692 0.00019 0.00000 0.00260 0.00259 -2.91433 D37 1.14611 -0.00009 0.00000 -0.01625 -0.01626 1.12985 D38 -0.58166 -0.00016 0.00000 -0.02112 -0.02112 -0.60278 D39 3.08653 -0.00016 0.00000 -0.01733 -0.01735 3.06918 D40 -1.62248 -0.00008 0.00000 -0.01554 -0.01553 -1.63801 D41 2.93294 -0.00015 0.00000 -0.02041 -0.02039 2.91255 D42 0.31795 -0.00016 0.00000 -0.01662 -0.01663 0.30132 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.054191 0.001800 NO RMS Displacement 0.014661 0.001200 NO Predicted change in Energy=-5.213162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471351 2.804719 0.182966 2 6 0 1.228152 1.652304 0.260445 3 6 0 0.700335 0.471388 0.743459 4 6 0 -0.807182 -0.021775 -0.692472 5 6 0 -0.730810 1.013316 -1.603234 6 6 0 -1.035834 2.313609 -1.252376 7 1 0 -1.815629 2.487941 -0.534259 8 1 0 -0.900340 3.101160 -1.969729 9 1 0 -0.109107 0.866703 -2.469509 10 1 0 2.100361 1.587389 -0.366461 11 1 0 0.893278 3.689553 -0.255689 12 1 0 -0.270652 2.987830 0.938029 13 1 0 -0.500201 -1.008629 -0.984557 14 1 0 -1.571335 0.005481 0.062240 15 1 0 1.296428 -0.421922 0.732577 16 1 0 -0.028971 0.514713 1.531060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380874 0.000000 3 C 2.410606 1.380745 0.000000 4 C 3.223369 2.802352 2.139559 0.000000 5 C 2.800862 2.778334 2.801576 1.380846 0.000000 6 C 2.138458 2.802068 3.223572 2.412424 1.380906 7 H 2.417652 3.254911 3.468303 2.709367 2.119919 8 H 2.569729 3.406367 4.103565 3.375320 2.126534 9 H 3.335935 3.139758 3.336860 2.105840 1.076309 10 H 2.106523 1.076092 2.106526 3.339087 3.142403 11 H 1.073951 2.128126 3.375220 4.105642 3.408193 12 H 1.074346 2.118765 2.704285 3.464697 3.250918 13 H 4.104711 3.408489 2.572503 1.073979 2.127018 14 H 3.467402 3.253988 2.416943 1.074366 2.120382 15 H 3.375506 2.128376 1.073987 2.572170 3.409636 16 H 2.704036 2.118711 1.074281 2.416098 3.250382 6 7 8 9 10 6 C 0.000000 7 H 1.074321 0.000000 8 H 1.073867 1.809521 0.000000 9 H 2.105652 3.047265 2.422524 0.000000 10 H 3.338857 4.021708 3.723732 3.134318 0.000000 11 H 2.570619 2.976517 2.549746 3.724816 2.426606 12 H 2.416186 2.191911 2.977316 4.017038 3.047070 13 H 3.375780 3.762860 4.245119 2.423821 3.726161 14 H 2.709692 2.564780 3.763291 3.047879 4.020892 15 H 4.106412 4.444893 4.953822 3.726854 2.427246 16 H 3.463714 3.369171 4.438976 4.016824 3.047175 11 12 13 14 15 11 H 0.000000 12 H 1.808898 0.000000 13 H 4.954387 4.440801 0.000000 14 H 4.443848 3.369449 1.808737 0.000000 15 H 4.247756 3.758239 2.553557 2.975918 0.000000 16 H 3.758008 2.554682 2.978415 2.189894 1.808741 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 -1.068824 1.205474 -0.178567 2 6 0 -1.389324 0.000265 0.414362 3 6 0 -1.069946 -1.205132 -0.178488 4 6 0 1.069613 -1.206413 -0.177866 5 6 0 1.389009 -0.000124 0.413392 6 6 0 1.069634 1.206012 -0.178332 7 1 0 1.097292 1.281809 -1.249619 8 1 0 1.274475 2.122160 0.343109 9 1 0 1.565835 0.000278 1.475077 10 1 0 -1.568483 0.000461 1.475435 11 1 0 -1.275266 2.123970 0.338268 12 1 0 -1.094615 1.277614 -1.250178 13 1 0 1.276112 -2.122959 0.342454 14 1 0 1.095499 -1.282970 -1.249189 15 1 0 -1.277440 -2.123785 0.337719 16 1 0 -1.094387 -1.277068 -1.250080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389053 3.7616303 2.3823944 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 228.9158708785 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000063 0.000460 0.004364 Ang= 0.50 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) = -231.602798654 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000435223 0.000602228 -0.000000165 2 6 0.000480526 -0.000075962 0.000106622 3 6 -0.000083980 -0.000482397 0.000360401 4 6 -0.000174627 -0.000488473 0.000087782 5 6 0.000026447 -0.000282710 -0.000379814 6 6 0.000045801 0.000490327 0.000097120 7 1 0.000058342 0.000077298 -0.000075712 8 1 -0.000230602 0.000154698 0.000043689 9 1 0.000063423 -0.000044677 -0.000032097 10 1 0.000122831 -0.000041437 -0.000149578 11 1 -0.000004206 -0.000011143 0.000026504 12 1 0.000057315 0.000122372 -0.000055032 13 1 -0.000005528 -0.000022959 0.000109889 14 1 0.000035376 0.000042411 -0.000119253 15 1 -0.000020375 0.000050304 -0.000057704 16 1 0.000064480 -0.000089879 0.000037349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602228 RMS 0.000210937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806727 RMS 0.000155460 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07080 0.00322 0.01116 0.01802 0.02059 Eigenvalues --- 0.02357 0.04082 0.04356 0.05285 0.05586 Eigenvalues --- 0.06244 0.06306 0.06591 0.07173 0.07300 Eigenvalues --- 0.07974 0.08261 0.08530 0.08715 0.09550 Eigenvalues --- 0.09978 0.12718 0.14967 0.15259 0.15891 Eigenvalues --- 0.19049 0.20060 0.28155 0.36024 0.36032 Eigenvalues --- 0.36035 0.36041 0.36045 0.36068 0.36082 Eigenvalues --- 0.36296 0.36372 0.37162 0.39919 0.41683 Eigenvalues --- 0.46245 0.555731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D21 R1 D38 1 0.58884 -0.52864 -0.14231 -0.14032 0.13317 D41 D18 R13 A5 R5 1 0.13294 -0.13150 -0.13003 -0.12166 0.12071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04936 -0.14032 -0.00015 -0.07080 2 R2 -0.53650 0.58884 -0.00001 0.00322 3 R3 0.00175 -0.00268 0.00014 0.01116 4 R4 0.00117 -0.00748 -0.00003 0.01802 5 R5 -0.05383 0.12071 -0.00005 0.02059 6 R6 -0.00025 -0.00769 0.00001 0.02357 7 R7 0.39259 -0.52864 -0.00005 0.04082 8 R8 -0.00499 0.00005 0.00005 0.04356 9 R9 -0.00428 -0.00058 0.00007 0.05285 10 R10 -0.06222 0.10670 -0.00005 0.05586 11 R11 -0.00499 0.00020 0.00004 0.06244 12 R12 -0.00426 -0.00236 -0.00002 0.06306 13 R13 0.03033 -0.13003 -0.00003 0.06591 14 R14 -0.00018 -0.00688 0.00014 0.07173 15 R15 0.00130 -0.00292 0.00004 0.07300 16 R16 0.00159 0.00027 -0.00002 0.07974 17 A1 0.12229 -0.08902 -0.00006 0.08261 18 A2 -0.03672 0.04735 0.00003 0.08530 19 A3 -0.01091 0.04202 -0.00012 0.08715 20 A4 0.03510 0.00308 0.00004 0.09550 21 A5 -0.03753 -0.12166 0.00011 0.09978 22 A6 -0.01665 0.01541 -0.00003 0.12718 23 A7 -0.01524 0.01876 -0.00003 0.14967 24 A8 -0.00842 0.00376 0.00001 0.15259 25 A9 0.00587 -0.01910 -0.00004 0.15891 26 A10 -0.02083 0.10319 0.00019 0.19049 27 A11 0.03591 -0.03700 0.00028 0.20060 28 A12 0.01495 -0.03841 0.00041 0.28155 29 A13 -0.05045 -0.01958 0.00000 0.36024 30 A14 -0.05924 0.09066 -0.00001 0.36032 31 A15 0.01422 -0.01344 0.00003 0.36035 32 A16 -0.03426 0.09150 -0.00003 0.36041 33 A17 -0.03630 -0.02776 0.00005 0.36045 34 A18 -0.06335 0.10163 -0.00016 0.36068 35 A19 0.02924 -0.02541 -0.00009 0.36082 36 A20 0.02470 -0.04656 0.00004 0.36296 37 A21 0.01353 -0.01251 0.00008 0.36372 38 A22 -0.02415 0.02106 0.00002 0.37162 39 A23 0.01167 -0.02877 -0.00003 0.39919 40 A24 -0.00808 0.00987 0.00017 0.41683 41 A25 0.17075 -0.11110 0.00023 0.46245 42 A26 0.01261 -0.09831 0.00126 0.55573 43 A27 0.08842 -0.01625 0.000001000.00000 44 A28 0.03709 0.02905 0.000001000.00000 45 A29 0.00282 0.05141 0.000001000.00000 46 A30 -0.18767 0.03464 0.000001000.00000 47 D1 0.06637 0.07547 0.000001000.00000 48 D2 0.01389 0.08165 0.000001000.00000 49 D3 -0.04601 0.11172 0.000001000.00000 50 D4 -0.09849 0.11790 0.000001000.00000 51 D5 0.09093 -0.10809 0.000001000.00000 52 D6 0.03845 -0.10192 0.000001000.00000 53 D7 0.00454 -0.00717 0.000001000.00000 54 D8 0.07547 -0.02404 0.000001000.00000 55 D9 -0.10345 -0.01290 0.000001000.00000 56 D10 0.02791 0.01069 0.000001000.00000 57 D11 0.09884 -0.00618 0.000001000.00000 58 D12 -0.08007 0.00496 0.000001000.00000 59 D13 0.00647 -0.00089 0.000001000.00000 60 D14 0.07740 -0.01776 0.000001000.00000 61 D15 -0.10151 -0.00662 0.000001000.00000 62 D16 -0.14900 0.02485 0.000001000.00000 63 D17 -0.20942 0.05555 0.000001000.00000 64 D18 -0.07119 -0.13150 0.000001000.00000 65 D19 -0.09361 0.01404 0.000001000.00000 66 D20 -0.15403 0.04473 0.000001000.00000 67 D21 -0.01580 -0.14231 0.000001000.00000 68 D22 0.00693 0.00668 0.000001000.00000 69 D23 0.01017 0.00356 0.000001000.00000 70 D24 0.00517 0.01068 0.000001000.00000 71 D25 -0.00296 0.01438 0.000001000.00000 72 D26 0.00028 0.01126 0.000001000.00000 73 D27 -0.00472 0.01838 0.000001000.00000 74 D28 0.00198 0.00979 0.000001000.00000 75 D29 0.00522 0.00667 0.000001000.00000 76 D30 0.00022 0.01379 0.000001000.00000 77 D31 0.16605 -0.05850 0.000001000.00000 78 D32 0.10284 -0.05040 0.000001000.00000 79 D33 0.22135 -0.07606 0.000001000.00000 80 D34 0.15814 -0.06796 0.000001000.00000 81 D35 0.07836 0.10172 0.000001000.00000 82 D36 0.01516 0.10982 0.000001000.00000 83 D37 -0.07298 -0.04051 0.000001000.00000 84 D38 -0.20228 0.13317 0.000001000.00000 85 D39 0.15764 -0.11403 0.000001000.00000 86 D40 -0.01380 -0.04074 0.000001000.00000 87 D41 -0.14311 0.13294 0.000001000.00000 88 D42 0.21681 -0.11427 0.000001000.00000 RFO step: Lambda0=3.360947580D-07 Lambda=-7.39452084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145049 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60947 0.00081 0.00000 0.00140 0.00140 2.61088 R2 4.04110 0.00010 0.00000 0.00205 0.00205 4.04315 R3 2.02947 -0.00002 0.00000 -0.00005 -0.00005 2.02942 R4 2.03022 -0.00006 0.00000 -0.00016 -0.00016 2.03006 R5 2.60923 0.00061 0.00000 0.00124 0.00124 2.61047 R6 2.03352 0.00019 0.00000 0.00056 0.00056 2.03408 R7 4.04318 0.00023 0.00000 -0.00005 -0.00005 4.04313 R8 2.02954 -0.00005 0.00000 -0.00013 -0.00013 2.02941 R9 2.03010 -0.00002 0.00000 -0.00004 -0.00004 2.03006 R10 2.60942 0.00049 0.00000 0.00106 0.00106 2.61048 R11 2.02953 -0.00001 0.00000 -0.00007 -0.00007 2.02945 R12 2.03026 -0.00011 0.00000 -0.00025 -0.00025 2.03001 R13 2.60953 0.00077 0.00000 0.00130 0.00130 2.61084 R14 2.03393 0.00007 0.00000 0.00017 0.00017 2.03410 R15 2.03017 -0.00008 0.00000 -0.00015 -0.00015 2.03002 R16 2.02931 0.00006 0.00000 0.00012 0.00012 2.02944 A1 1.80521 -0.00004 0.00000 -0.00076 -0.00076 1.80445 A2 2.08885 0.00001 0.00000 -0.00059 -0.00059 2.08826 A3 2.07296 0.00004 0.00000 0.00108 0.00108 2.07405 A4 1.76395 0.00001 0.00000 0.00008 0.00008 1.76403 A5 1.59490 0.00003 0.00000 0.00065 0.00065 1.59555 A6 2.00201 -0.00005 0.00000 -0.00042 -0.00042 2.00160 A7 2.12221 0.00010 0.00000 0.00091 0.00091 2.12313 A8 2.05091 -0.00004 0.00000 -0.00072 -0.00072 2.05019 A9 2.05110 -0.00007 0.00000 -0.00087 -0.00087 2.05023 A10 1.80463 -0.00004 0.00000 -0.00038 -0.00038 1.80425 A11 2.08941 0.00000 0.00000 -0.00090 -0.00090 2.08851 A12 2.07315 0.00002 0.00000 0.00081 0.00081 2.07396 A13 1.76455 -0.00001 0.00000 -0.00063 -0.00063 1.76392 A14 1.59380 0.00005 0.00000 0.00186 0.00186 1.59566 A15 2.00179 -0.00002 0.00000 -0.00025 -0.00025 2.00154 A16 1.80381 -0.00001 0.00000 0.00063 0.00063 1.80444 A17 1.76494 -0.00003 0.00000 -0.00073 -0.00073 1.76421 A18 1.59465 0.00002 0.00000 0.00073 0.00073 1.59537 A19 2.08703 0.00005 0.00000 0.00085 0.00085 2.08788 A20 2.07562 -0.00003 0.00000 -0.00103 -0.00103 2.07458 A21 2.00167 -0.00001 0.00000 -0.00020 -0.00020 2.00147 A22 2.12474 0.00011 0.00000 -0.00099 -0.00099 2.12375 A23 2.04957 -0.00008 0.00000 0.00024 0.00024 2.04982 A24 2.04919 -0.00003 0.00000 0.00056 0.00056 2.04975 A25 1.80401 0.00000 0.00000 0.00015 0.00015 1.80416 A26 1.59645 -0.00002 0.00000 -0.00107 -0.00107 1.59539 A27 1.76300 0.00004 0.00000 0.00072 0.00072 1.76371 A28 2.07483 0.00003 0.00000 -0.00043 -0.00043 2.07441 A29 2.08630 0.00007 0.00000 0.00160 0.00160 2.08790 A30 2.00325 -0.00011 0.00000 -0.00121 -0.00121 2.00204 D1 -1.13101 0.00000 0.00000 0.00047 0.00047 -1.13054 D2 1.63936 -0.00004 0.00000 -0.00176 -0.00176 1.63759 D3 -3.07359 0.00001 0.00000 0.00119 0.00119 -3.07240 D4 -0.30322 -0.00003 0.00000 -0.00104 -0.00104 -0.30427 D5 0.59987 0.00004 0.00000 0.00115 0.00115 0.60102 D6 -2.91295 0.00000 0.00000 -0.00109 -0.00109 -2.91404 D7 0.00121 0.00001 0.00000 -0.00154 -0.00154 -0.00033 D8 2.09868 0.00004 0.00000 -0.00227 -0.00227 2.09641 D9 -2.16689 -0.00008 0.00000 -0.00367 -0.00367 -2.17056 D10 2.17301 0.00001 0.00000 -0.00247 -0.00247 2.17055 D11 -2.01270 0.00003 0.00000 -0.00319 -0.00319 -2.01589 D12 0.00491 -0.00008 0.00000 -0.00459 -0.00459 0.00032 D13 -2.09407 -0.00003 0.00000 -0.00273 -0.00273 -2.09680 D14 0.00341 -0.00001 0.00000 -0.00346 -0.00346 -0.00005 D15 2.02102 -0.00012 0.00000 -0.00486 -0.00486 2.01616 D16 1.13092 0.00000 0.00000 0.00031 0.00031 1.13123 D17 3.07410 -0.00004 0.00000 -0.00118 -0.00118 3.07293 D18 -0.59837 -0.00004 0.00000 -0.00194 -0.00194 -0.60031 D19 -1.63941 0.00003 0.00000 0.00251 0.00251 -1.63690 D20 0.30378 -0.00001 0.00000 0.00102 0.00103 0.30480 D21 2.91449 -0.00001 0.00000 0.00026 0.00026 2.91475 D22 -0.00161 -0.00001 0.00000 0.00040 0.00040 -0.00121 D23 2.16804 0.00004 0.00000 0.00128 0.00128 2.16932 D24 -2.09934 0.00002 0.00000 0.00116 0.00116 -2.09818 D25 -2.17404 0.00001 0.00000 0.00181 0.00181 -2.17223 D26 -0.00440 0.00005 0.00000 0.00270 0.00270 -0.00170 D27 2.01141 0.00004 0.00000 0.00257 0.00257 2.01398 D28 2.09345 0.00003 0.00000 0.00172 0.00172 2.09517 D29 -2.02009 0.00007 0.00000 0.00260 0.00260 -2.01749 D30 -0.00428 0.00005 0.00000 0.00248 0.00248 -0.00180 D31 -1.12954 0.00002 0.00000 -0.00033 -0.00033 -1.12987 D32 1.63824 0.00001 0.00000 -0.00076 -0.00076 1.63748 D33 -3.07149 0.00004 0.00000 -0.00026 -0.00026 -3.07175 D34 -0.30371 0.00003 0.00000 -0.00070 -0.00070 -0.30441 D35 0.60108 0.00003 0.00000 0.00057 0.00057 0.60165 D36 -2.91433 0.00003 0.00000 0.00014 0.00014 -2.91419 D37 1.12985 -0.00001 0.00000 0.00067 0.00067 1.13052 D38 -0.60278 0.00000 0.00000 0.00198 0.00198 -0.60080 D39 3.06918 0.00006 0.00000 0.00243 0.00243 3.07161 D40 -1.63801 0.00000 0.00000 0.00117 0.00117 -1.63684 D41 2.91255 0.00002 0.00000 0.00249 0.00249 2.91503 D42 0.30132 0.00008 0.00000 0.00293 0.00293 0.30425 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.006252 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-3.529183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471550 2.805859 0.183307 2 6 0 1.227838 1.652252 0.261290 3 6 0 0.699763 0.470669 0.744264 4 6 0 -0.806799 -0.022066 -0.692775 5 6 0 -0.730062 1.013056 -1.604319 6 6 0 -1.036096 2.313664 -1.252797 7 1 0 -1.815107 2.486692 -0.533632 8 1 0 -0.903319 3.102530 -1.969308 9 1 0 -0.107427 0.866604 -2.470062 10 1 0 2.099175 1.586398 -0.367237 11 1 0 0.894497 3.689668 -0.256366 12 1 0 -0.270128 2.991139 0.938045 13 1 0 -0.499808 -1.009294 -0.983439 14 1 0 -1.572071 0.006021 0.060586 15 1 0 1.296240 -0.422282 0.731980 16 1 0 -0.028401 0.512870 1.532951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381616 0.000000 3 C 2.412440 1.381400 0.000000 4 C 3.224725 2.802379 2.139532 0.000000 5 C 2.802431 2.778928 2.802575 1.381405 0.000000 6 C 2.139544 2.802735 3.224607 2.412848 1.381595 7 H 2.417574 3.253875 3.467267 2.708483 2.120211 8 H 2.571387 3.408915 4.106098 3.376678 2.128177 9 H 3.337108 3.140137 3.337696 2.106562 1.076399 10 H 2.106976 1.076388 2.106808 3.337336 3.140648 11 H 1.073925 2.128415 3.376558 4.106316 3.408874 12 H 1.074264 2.120027 2.707584 3.467995 3.253915 13 H 4.106121 3.408510 2.571813 1.073941 2.128006 14 H 3.468506 3.254204 2.417549 1.074236 2.120143 15 H 3.376692 2.128361 1.073916 2.571551 3.409456 16 H 2.707266 2.119776 1.074259 2.417833 3.253456 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.073931 1.808806 0.000000 9 H 2.106690 3.048052 2.425606 0.000000 10 H 3.338121 4.019927 3.725622 3.131943 0.000000 11 H 2.571664 2.977579 2.551675 3.724781 2.426374 12 H 2.417740 2.192546 2.977590 4.019367 3.048057 13 H 3.376715 3.762214 4.247570 2.425490 3.724518 14 H 2.708774 2.562399 3.762455 3.047944 4.019784 15 H 4.106645 4.443465 4.955736 3.726202 2.426474 16 H 3.466800 3.370320 4.442707 4.019389 3.047910 11 12 13 14 15 11 H 0.000000 12 H 1.808566 0.000000 13 H 4.955095 4.443908 0.000000 14 H 4.444510 3.372820 1.808480 0.000000 15 H 4.248101 3.761305 2.552065 2.976814 0.000000 16 H 3.761043 2.560110 2.978494 2.192640 1.808519 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 -1.069741 1.206324 -0.178107 2 6 0 -1.389396 -0.000193 0.414347 3 6 0 -1.069789 -1.206117 -0.178836 4 6 0 1.069743 -1.206447 -0.178032 5 6 0 1.389532 0.000043 0.413910 6 6 0 1.069802 1.206401 -0.178777 7 1 0 1.095877 1.280681 -1.250130 8 1 0 1.275830 2.123893 0.339960 9 1 0 1.565915 0.000364 1.475759 10 1 0 -1.566028 -0.000534 1.476143 11 1 0 -1.275845 2.123905 0.340431 12 1 0 -1.096669 1.280659 -1.249457 13 1 0 1.275824 -2.123677 0.341167 14 1 0 1.096533 -1.281719 -1.249293 15 1 0 -1.276239 -2.124195 0.338664 16 1 0 -1.096106 -1.279450 -1.250266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350082 3.7599889 2.3808988 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 228.8461495949 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000138 -0.000090 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802188 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000087128 -0.000089885 -0.000008231 2 6 -0.000057640 0.000133114 0.000062821 3 6 0.000046015 -0.000004279 0.000039259 4 6 -0.000047268 -0.000071558 -0.000046148 5 6 -0.000046478 0.000128775 0.000017429 6 6 0.000109479 -0.000127017 -0.000028339 7 1 -0.000021061 0.000010649 -0.000026427 8 1 -0.000041451 0.000011433 0.000007296 9 1 -0.000039063 -0.000001096 -0.000001834 10 1 -0.000013725 0.000007701 0.000023469 11 1 0.000014196 -0.000002941 -0.000010091 12 1 -0.000003087 0.000006224 -0.000012992 13 1 0.000011581 -0.000003684 0.000009505 14 1 -0.000005900 0.000024037 0.000011758 15 1 0.000019688 -0.000001572 -0.000030910 16 1 -0.000012416 -0.000019902 -0.000006566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133114 RMS 0.000048045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116515 RMS 0.000024546 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07075 0.00289 0.01014 0.01723 0.02086 Eigenvalues --- 0.02368 0.04052 0.04327 0.05273 0.05596 Eigenvalues --- 0.06215 0.06303 0.06591 0.07232 0.07311 Eigenvalues --- 0.07943 0.08261 0.08529 0.08708 0.09545 Eigenvalues --- 0.09986 0.12727 0.14953 0.15257 0.15880 Eigenvalues --- 0.18920 0.19818 0.27693 0.36024 0.36031 Eigenvalues --- 0.36034 0.36041 0.36046 0.36076 0.36096 Eigenvalues --- 0.36299 0.36374 0.37127 0.39941 0.41623 Eigenvalues --- 0.46060 0.561131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 D21 R13 1 0.59068 -0.52464 -0.14525 -0.13967 -0.13503 D38 D41 D18 A5 R5 1 0.13479 0.13412 -0.13025 -0.12389 0.12161 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04955 -0.14525 0.00001 -0.07075 2 R2 -0.53623 0.59068 -0.00001 0.00289 3 R3 0.00174 -0.00203 0.00002 0.01014 4 R4 0.00115 -0.00731 -0.00001 0.01723 5 R5 -0.05371 0.12161 -0.00001 0.02086 6 R6 -0.00016 -0.00873 -0.00001 0.02368 7 R7 0.39255 -0.52464 -0.00001 0.04052 8 R8 -0.00501 0.00106 -0.00001 0.04327 9 R9 -0.00429 -0.00020 0.00001 0.05273 10 R10 -0.06201 0.10832 0.00000 0.05596 11 R11 -0.00500 0.00043 -0.00001 0.06215 12 R12 -0.00430 -0.00108 0.00000 0.06303 13 R13 0.03057 -0.13503 0.00000 0.06591 14 R14 -0.00016 -0.00747 -0.00002 0.07232 15 R15 0.00128 -0.00250 0.00002 0.07311 16 R16 0.00161 -0.00007 0.00000 0.07943 17 A1 0.12220 -0.08913 0.00000 0.08261 18 A2 -0.03676 0.04591 0.00000 0.08529 19 A3 -0.01077 0.04395 0.00001 0.08708 20 A4 0.03517 0.00325 0.00001 0.09545 21 A5 -0.03751 -0.12389 -0.00001 0.09986 22 A6 -0.01671 0.01609 0.00001 0.12727 23 A7 -0.01518 0.02130 -0.00001 0.14953 24 A8 -0.00854 0.00181 -0.00001 0.15257 25 A9 0.00572 -0.01998 -0.00001 0.15880 26 A10 -0.02088 0.10266 0.00002 0.18920 27 A11 0.03576 -0.03824 0.00002 0.19818 28 A12 0.01512 -0.03688 0.00007 0.27693 29 A13 -0.05056 -0.01846 0.00000 0.36024 30 A14 -0.05896 0.08833 -0.00001 0.36031 31 A15 0.01425 -0.01295 0.00001 0.36034 32 A16 -0.03400 0.09119 0.00000 0.36041 33 A17 -0.03645 -0.02700 -0.00001 0.36046 34 A18 -0.06337 0.09941 0.00000 0.36076 35 A19 0.02936 -0.02502 0.00002 0.36096 36 A20 0.02461 -0.04681 -0.00001 0.36299 37 A21 0.01353 -0.01188 0.00000 0.36374 38 A22 -0.02421 0.02069 -0.00002 0.37127 39 A23 0.01166 -0.02749 0.00000 0.39941 40 A24 -0.00807 0.00902 0.00004 0.41623 41 A25 0.17074 -0.10968 0.00015 0.46060 42 A26 0.01245 -0.09940 -0.00014 0.56113 43 A27 0.08827 -0.01451 0.000001000.00000 44 A28 0.03711 0.02778 0.000001000.00000 45 A29 0.00285 0.05225 0.000001000.00000 46 A30 -0.18772 0.03388 0.000001000.00000 47 D1 0.06644 0.07756 0.000001000.00000 48 D2 0.01359 0.08253 0.000001000.00000 49 D3 -0.04579 0.11431 0.000001000.00000 50 D4 -0.09864 0.11928 0.000001000.00000 51 D5 0.09117 -0.10829 0.000001000.00000 52 D6 0.03832 -0.10332 0.000001000.00000 53 D7 0.00446 -0.01017 0.000001000.00000 54 D8 0.07511 -0.02823 0.000001000.00000 55 D9 -0.10401 -0.01790 0.000001000.00000 56 D10 0.02764 0.00620 0.000001000.00000 57 D11 0.09829 -0.01186 0.000001000.00000 58 D12 -0.08083 -0.00153 0.000001000.00000 59 D13 0.00616 -0.00522 0.000001000.00000 60 D14 0.07681 -0.02328 0.000001000.00000 61 D15 -0.10231 -0.01294 0.000001000.00000 62 D16 -0.14904 0.02374 0.000001000.00000 63 D17 -0.20966 0.05475 0.000001000.00000 64 D18 -0.07152 -0.13025 0.000001000.00000 65 D19 -0.09328 0.01432 0.000001000.00000 66 D20 -0.15391 0.04533 0.000001000.00000 67 D21 -0.01577 -0.13967 0.000001000.00000 68 D22 0.00702 0.00681 0.000001000.00000 69 D23 0.01041 0.00429 0.000001000.00000 70 D24 0.00541 0.01158 0.000001000.00000 71 D25 -0.00274 0.01573 0.000001000.00000 72 D26 0.00066 0.01321 0.000001000.00000 73 D27 -0.00435 0.02050 0.000001000.00000 74 D28 0.00223 0.01107 0.000001000.00000 75 D29 0.00562 0.00855 0.000001000.00000 76 D30 0.00062 0.01584 0.000001000.00000 77 D31 0.16604 -0.05735 0.000001000.00000 78 D32 0.10277 -0.04924 0.000001000.00000 79 D33 0.22133 -0.07590 0.000001000.00000 80 D34 0.15806 -0.06779 0.000001000.00000 81 D35 0.07854 0.09979 0.000001000.00000 82 D36 0.01526 0.10790 0.000001000.00000 83 D37 -0.07302 -0.03962 0.000001000.00000 84 D38 -0.20194 0.13479 0.000001000.00000 85 D39 0.15814 -0.10985 0.000001000.00000 86 D40 -0.01377 -0.04028 0.000001000.00000 87 D41 -0.14269 0.13412 0.000001000.00000 88 D42 0.21739 -0.11052 0.000001000.00000 RFO step: Lambda0=1.830892687D-09 Lambda=-2.40285941D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041211 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00012 0.00000 -0.00020 -0.00020 2.61067 R2 4.04315 0.00004 0.00000 -0.00051 -0.00051 4.04264 R3 2.02942 0.00001 0.00000 0.00004 0.00004 2.02947 R4 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R5 2.61047 0.00002 0.00000 0.00003 0.00003 2.61050 R6 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R7 4.04313 0.00006 0.00000 -0.00027 -0.00027 4.04286 R8 2.02941 0.00001 0.00000 0.00006 0.00006 2.02946 R9 2.03006 0.00000 0.00000 0.00002 0.00002 2.03007 R10 2.61048 0.00003 0.00000 0.00009 0.00009 2.61057 R11 2.02945 0.00000 0.00000 0.00002 0.00002 2.02947 R12 2.03001 0.00001 0.00000 0.00005 0.00005 2.03007 R13 2.61084 -0.00011 0.00000 -0.00022 -0.00022 2.61061 R14 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03405 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80445 0.00001 0.00000 0.00003 0.00003 1.80447 A2 2.08826 -0.00001 0.00000 -0.00028 -0.00028 2.08798 A3 2.07405 0.00001 0.00000 0.00022 0.00022 2.07427 A4 1.76403 0.00001 0.00000 0.00015 0.00015 1.76419 A5 1.59555 -0.00002 0.00000 -0.00005 -0.00005 1.59550 A6 2.00160 0.00000 0.00000 0.00001 0.00001 2.00161 A7 2.12313 0.00004 0.00000 0.00038 0.00038 2.12350 A8 2.05019 -0.00002 0.00000 -0.00027 -0.00027 2.04992 A9 2.05023 -0.00002 0.00000 -0.00020 -0.00020 2.05002 A10 1.80425 0.00001 0.00000 0.00002 0.00002 1.80427 A11 2.08851 -0.00001 0.00000 -0.00021 -0.00021 2.08830 A12 2.07396 0.00001 0.00000 0.00018 0.00018 2.07414 A13 1.76392 0.00001 0.00000 0.00002 0.00002 1.76395 A14 1.59566 -0.00003 0.00000 -0.00004 -0.00004 1.59562 A15 2.00154 0.00001 0.00000 0.00004 0.00004 2.00158 A16 1.80444 -0.00001 0.00000 0.00006 0.00006 1.80450 A17 1.76421 0.00001 0.00000 0.00008 0.00008 1.76429 A18 1.59537 -0.00002 0.00000 -0.00014 -0.00014 1.59524 A19 2.08788 0.00000 0.00000 0.00010 0.00010 2.08798 A20 2.07458 0.00000 0.00000 -0.00017 -0.00017 2.07442 A21 2.00147 0.00001 0.00000 0.00005 0.00005 2.00152 A22 2.12375 0.00003 0.00000 -0.00020 -0.00020 2.12355 A23 2.04982 -0.00001 0.00000 0.00018 0.00018 2.05000 A24 2.04975 -0.00002 0.00000 0.00006 0.00006 2.04981 A25 1.80416 0.00002 0.00000 0.00020 0.00020 1.80437 A26 1.59539 0.00000 0.00000 0.00025 0.00025 1.59564 A27 1.76371 0.00001 0.00000 0.00021 0.00021 1.76392 A28 2.07441 0.00000 0.00000 -0.00023 -0.00023 2.07418 A29 2.08790 0.00000 0.00000 0.00021 0.00021 2.08810 A30 2.00204 -0.00002 0.00000 -0.00034 -0.00034 2.00170 D1 -1.13054 0.00003 0.00000 0.00067 0.00067 -1.12987 D2 1.63759 0.00002 0.00000 0.00034 0.00034 1.63793 D3 -3.07240 0.00001 0.00000 0.00060 0.00060 -3.07180 D4 -0.30427 0.00000 0.00000 0.00026 0.00026 -0.30400 D5 0.60102 0.00001 0.00000 0.00070 0.00070 0.60171 D6 -2.91404 0.00000 0.00000 0.00036 0.00036 -2.91367 D7 -0.00033 0.00000 0.00000 -0.00080 -0.00080 -0.00113 D8 2.09641 0.00000 0.00000 -0.00094 -0.00094 2.09548 D9 -2.17056 -0.00001 0.00000 -0.00120 -0.00120 -2.17176 D10 2.17055 0.00000 0.00000 -0.00103 -0.00103 2.16951 D11 -2.01589 0.00000 0.00000 -0.00117 -0.00117 -2.01706 D12 0.00032 -0.00002 0.00000 -0.00143 -0.00143 -0.00111 D13 -2.09680 0.00000 0.00000 -0.00102 -0.00102 -2.09782 D14 -0.00005 0.00000 0.00000 -0.00116 -0.00116 -0.00121 D15 2.01616 -0.00002 0.00000 -0.00142 -0.00142 2.01474 D16 1.13123 -0.00004 0.00000 -0.00026 -0.00026 1.13097 D17 3.07293 -0.00002 0.00000 -0.00031 -0.00031 3.07262 D18 -0.60031 -0.00001 0.00000 -0.00028 -0.00028 -0.60059 D19 -1.63690 -0.00002 0.00000 0.00009 0.00009 -1.63681 D20 0.30480 -0.00001 0.00000 0.00003 0.00003 0.30484 D21 2.91475 0.00001 0.00000 0.00007 0.00007 2.91481 D22 -0.00121 0.00001 0.00000 -0.00006 -0.00006 -0.00127 D23 2.16932 0.00001 0.00000 0.00011 0.00011 2.16943 D24 -2.09818 0.00001 0.00000 0.00014 0.00014 -2.09804 D25 -2.17223 0.00001 0.00000 0.00015 0.00015 -2.17208 D26 -0.00170 0.00001 0.00000 0.00032 0.00032 -0.00138 D27 2.01398 0.00002 0.00000 0.00035 0.00035 2.01434 D28 2.09517 0.00001 0.00000 0.00011 0.00011 2.09528 D29 -2.01749 0.00001 0.00000 0.00029 0.00029 -2.01720 D30 -0.00180 0.00001 0.00000 0.00032 0.00032 -0.00149 D31 -1.12987 0.00003 0.00000 0.00021 0.00021 -1.12966 D32 1.63748 0.00002 0.00000 0.00035 0.00035 1.63782 D33 -3.07175 0.00002 0.00000 0.00002 0.00002 -3.07174 D34 -0.30441 0.00002 0.00000 0.00015 0.00015 -0.30426 D35 0.60165 0.00000 0.00000 0.00003 0.00003 0.60168 D36 -2.91419 0.00000 0.00000 0.00017 0.00017 -2.91403 D37 1.13052 -0.00002 0.00000 0.00027 0.00027 1.13079 D38 -0.60080 -0.00003 0.00000 -0.00007 -0.00007 -0.60086 D39 3.07161 0.00001 0.00000 0.00078 0.00078 3.07238 D40 -1.63684 -0.00002 0.00000 0.00011 0.00011 -1.63673 D41 2.91503 -0.00003 0.00000 -0.00023 -0.00023 2.91480 D42 0.30425 0.00002 0.00000 0.00061 0.00061 0.30486 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.192238D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3162 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1395 3.2269 1.5526 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0739 1.0734 1.0859 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1395 1.5526 3.2269 -DE/DX = 0.0001 ! ! R8 R(3,15) 1.0739 1.0859 1.0734 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 1.0859 1.0734 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3162 1.5089 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.077 1.077 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 1.0747 1.0859 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0739 1.0734 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3871 64.0895 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6488 121.8722 112.7315 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8342 121.8197 112.8523 -DE/DX = 0.0 ! ! A4 A(6,1,11) 101.0717 98.0477 111.2032 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4183 108.8065 112.3399 -DE/DX = 0.0 ! ! A6 A(11,1,12) 114.6832 116.3081 107.692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6461 124.8119 124.8119 -DE/DX = 0.0 ! ! A8 A(1,2,10) 117.4673 119.6735 115.5074 -DE/DX = 0.0 ! ! A9 A(3,2,10) 117.4694 115.5074 119.6735 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3759 100.0 64.0895 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.6627 112.7315 121.8722 -DE/DX = 0.0 ! ! A12 A(2,3,16) 118.8292 112.8523 121.8197 -DE/DX = 0.0 ! ! A13 A(4,3,15) 101.0653 111.2032 98.0477 -DE/DX = 0.0 ! ! A14 A(4,3,16) 91.4246 112.3399 108.8065 -DE/DX = 0.0 ! ! A15 A(15,3,16) 114.6796 107.692 116.3081 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3867 100.0 64.0895 -DE/DX = 0.0 ! ! A17 A(3,4,13) 101.0815 111.2032 98.0477 -DE/DX = 0.0 ! ! A18 A(3,4,14) 91.4082 112.3399 108.8065 -DE/DX = 0.0 ! ! A19 A(5,4,13) 119.6269 112.7315 121.8722 -DE/DX = 0.0 ! ! A20 A(5,4,14) 118.8649 112.8523 121.8197 -DE/DX = 0.0 ! ! A21 A(13,4,14) 114.6757 107.692 116.3081 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6821 124.8119 124.8119 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4458 115.5074 119.6735 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.442 119.6735 115.5074 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3709 64.0895 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,7) 91.4089 108.8065 111.2032 -DE/DX = 0.0 ! ! A27 A(1,6,8) 101.0534 98.0477 112.3399 -DE/DX = 0.0 ! ! A28 A(5,6,7) 118.8549 121.8197 112.7315 -DE/DX = 0.0 ! ! A29 A(5,6,8) 119.6276 121.8722 112.8523 -DE/DX = 0.0 ! ! A30 A(7,6,8) 114.7083 116.3081 107.692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7751 -95.892 -114.6972 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 93.8272 83.0882 64.321 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -176.0355 -179.0702 127.1348 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) -17.4332 -0.09 -53.8469 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4357 1.0203 4.8506 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -166.9619 -179.9995 -176.1311 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0192 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 120.1156 116.987 -119.2925 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -124.364 -121.6136 119.9212 -DE/DX = 0.0 ! ! D10 D(11,1,6,5) 124.3632 121.6136 119.2925 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) -115.5021 -121.3994 0.0 -DE/DX = 0.0 ! ! D12 D(11,1,6,8) 0.0183 0.0 -120.7863 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1378 -116.987 -119.9212 -DE/DX = 0.0 ! ! D14 D(12,1,6,7) -0.0031 0.0 120.7863 -DE/DX = 0.0 ! ! D15 D(12,1,6,8) 115.5173 121.3994 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.8146 114.6972 95.892 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 176.0659 -127.1348 179.0702 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -34.3954 -4.8506 -1.0203 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -93.7873 -64.321 -83.0882 -DE/DX = 0.0 ! ! D20 D(10,2,3,15) 17.464 53.8469 0.09 -DE/DX = 0.0 ! ! D21 D(10,2,3,16) 167.0027 176.1311 179.9995 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0691 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) 124.2931 119.2925 121.6136 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) -120.2167 -119.9212 -116.987 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -124.4597 -119.2925 -121.6136 -DE/DX = 0.0 ! ! D26 D(15,3,4,13) -0.0975 0.0 0.0 -DE/DX = 0.0 ! ! D27 D(15,3,4,14) 115.3927 120.7863 121.3994 -DE/DX = 0.0 ! ! D28 D(16,3,4,5) 120.0442 119.9212 116.987 -DE/DX = 0.0 ! ! D29 D(16,3,4,13) -115.5935 -120.7863 -121.3994 -DE/DX = 0.0 ! ! D30 D(16,3,4,14) -0.1033 0.0 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7366 -114.6972 -95.892 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8204 64.321 83.0882 -DE/DX = 0.0 ! ! D33 D(13,4,5,6) -175.9985 127.1348 -179.0702 -DE/DX = 0.0 ! ! D34 D(13,4,5,9) -17.4415 -53.8469 -0.09 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 34.4721 4.8506 1.0203 -DE/DX = 0.0 ! ! D36 D(14,4,5,9) -166.9709 -176.1311 -179.9995 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7738 95.892 114.6972 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -34.4231 -1.0203 -127.1348 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) 175.99 179.0702 -4.8506 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.784 -83.0882 -64.321 -DE/DX = 0.0 ! ! D41 D(9,5,6,7) 167.0192 179.9995 53.8469 -DE/DX = 0.0 ! ! D42 D(9,5,6,8) 17.4323 0.09 176.1311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471550 2.805859 0.183307 2 6 0 1.227838 1.652252 0.261290 3 6 0 0.699763 0.470669 0.744264 4 6 0 -0.806799 -0.022066 -0.692775 5 6 0 -0.730062 1.013056 -1.604319 6 6 0 -1.036096 2.313664 -1.252797 7 1 0 -1.815107 2.486692 -0.533632 8 1 0 -0.903319 3.102530 -1.969308 9 1 0 -0.107427 0.866604 -2.470062 10 1 0 2.099175 1.586398 -0.367237 11 1 0 0.894497 3.689668 -0.256366 12 1 0 -0.270128 2.991139 0.938045 13 1 0 -0.499808 -1.009294 -0.983439 14 1 0 -1.572071 0.006021 0.060586 15 1 0 1.296240 -0.422282 0.731980 16 1 0 -0.028401 0.512870 1.532951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381616 0.000000 3 C 2.412440 1.381400 0.000000 4 C 3.224725 2.802379 2.139532 0.000000 5 C 2.802431 2.778928 2.802575 1.381405 0.000000 6 C 2.139544 2.802735 3.224607 2.412848 1.381595 7 H 2.417574 3.253875 3.467267 2.708483 2.120211 8 H 2.571387 3.408915 4.106098 3.376678 2.128177 9 H 3.337108 3.140137 3.337696 2.106562 1.076399 10 H 2.106976 1.076388 2.106808 3.337336 3.140648 11 H 1.073925 2.128415 3.376558 4.106316 3.408874 12 H 1.074264 2.120027 2.707584 3.467995 3.253915 13 H 4.106121 3.408510 2.571813 1.073941 2.128006 14 H 3.468506 3.254204 2.417549 1.074236 2.120143 15 H 3.376692 2.128361 1.073916 2.571551 3.409456 16 H 2.707266 2.119776 1.074259 2.417833 3.253456 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.073931 1.808806 0.000000 9 H 2.106690 3.048052 2.425606 0.000000 10 H 3.338121 4.019927 3.725622 3.131943 0.000000 11 H 2.571664 2.977579 2.551675 3.724781 2.426374 12 H 2.417740 2.192546 2.977590 4.019367 3.048057 13 H 3.376715 3.762214 4.247570 2.425490 3.724518 14 H 2.708774 2.562399 3.762455 3.047944 4.019784 15 H 4.106645 4.443465 4.955736 3.726202 2.426474 16 H 3.466800 3.370320 4.442707 4.019389 3.047910 11 12 13 14 15 11 H 0.000000 12 H 1.808566 0.000000 13 H 4.955095 4.443908 0.000000 14 H 4.444510 3.372820 1.808480 0.000000 15 H 4.248101 3.761305 2.552065 2.976814 0.000000 16 H 3.761043 2.560110 2.978494 2.192640 1.808519 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 -1.069741 1.206324 -0.178107 2 6 0 -1.389396 -0.000193 0.414347 3 6 0 -1.069789 -1.206117 -0.178836 4 6 0 1.069743 -1.206447 -0.178032 5 6 0 1.389532 0.000043 0.413910 6 6 0 1.069802 1.206401 -0.178777 7 1 0 1.095877 1.280681 -1.250130 8 1 0 1.275830 2.123893 0.339960 9 1 0 1.565915 0.000364 1.475759 10 1 0 -1.566028 -0.000534 1.476143 11 1 0 -1.275845 2.123905 0.340431 12 1 0 -1.096669 1.280659 -1.249457 13 1 0 1.275824 -2.123677 0.341167 14 1 0 1.096533 -1.281719 -1.249293 15 1 0 -1.276239 -2.124195 0.338664 16 1 0 -1.096106 -1.279450 -1.250266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350082 3.7599889 2.3808988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94469 -0.87849 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66475 -0.62737 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54064 -0.52289 -0.50440 -0.48527 Alpha occ. eigenvalues -- -0.47662 -0.31357 -0.29207 Alpha virt. eigenvalues -- 0.14555 0.17080 0.26438 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31841 0.34071 0.35699 0.37629 0.38686 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43028 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59313 0.63299 0.84107 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98626 1.00491 1.01011 1.07033 Alpha virt. eigenvalues -- 1.08311 1.09470 1.12988 1.16186 1.18649 Alpha virt. eigenvalues -- 1.25697 1.25780 1.31738 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36832 1.37290 1.37355 1.40836 1.41338 Alpha virt. eigenvalues -- 1.43860 1.46662 1.47398 1.61237 1.78610 Alpha virt. eigenvalues -- 1.84849 1.86685 1.97392 2.11103 2.63494 Alpha virt. eigenvalues -- 2.69628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342373 0.439229 -0.105941 -0.020026 -0.033058 0.081193 2 C 0.439229 5.282205 0.439258 -0.033058 -0.086209 -0.033034 3 C -0.105941 0.439258 5.342381 0.081055 -0.033055 -0.020015 4 C -0.020026 -0.033058 0.081055 5.342386 0.439276 -0.105806 5 C -0.033058 -0.086209 -0.033055 0.439276 5.282133 0.439199 6 C 0.081193 -0.033034 -0.020015 -0.105806 0.439199 5.342291 7 H -0.016291 -0.000073 0.000333 0.000914 -0.054276 0.395172 8 H -0.009521 0.000417 0.000120 0.003248 -0.044233 0.392451 9 H 0.000476 -0.000291 0.000477 -0.043499 0.407773 -0.043490 10 H -0.043423 0.407734 -0.043444 0.000474 -0.000294 0.000477 11 H 0.392446 -0.044194 0.003249 0.000120 0.000417 -0.009510 12 H 0.395187 -0.054317 0.000905 0.000333 -0.000075 -0.016286 13 H 0.000121 0.000417 -0.009503 0.392465 -0.044245 0.003249 14 H 0.000332 -0.000074 -0.016284 0.395177 -0.054269 0.000903 15 H 0.003248 -0.044184 0.392458 -0.009512 0.000416 0.000120 16 H 0.000903 -0.054352 0.395210 -0.016287 -0.000076 0.000334 7 8 9 10 11 12 1 C -0.016291 -0.009521 0.000476 -0.043423 0.392446 0.395187 2 C -0.000073 0.000417 -0.000291 0.407734 -0.044194 -0.054317 3 C 0.000333 0.000120 0.000477 -0.043444 0.003249 0.000905 4 C 0.000914 0.003248 -0.043499 0.000474 0.000120 0.000333 5 C -0.054276 -0.044233 0.407773 -0.000294 0.000417 -0.000075 6 C 0.395172 0.392451 -0.043490 0.000477 -0.009510 -0.016286 7 H 0.477364 -0.023456 0.002373 -0.000006 0.000227 -0.001574 8 H -0.023456 0.468305 -0.002368 -0.000007 -0.000082 0.000227 9 H 0.002373 -0.002368 0.469822 0.000042 -0.000007 -0.000006 10 H -0.000006 -0.000007 0.000042 0.469688 -0.002364 0.002372 11 H 0.000227 -0.000082 -0.000007 -0.002364 0.468324 -0.023487 12 H -0.001574 0.000227 -0.000006 0.002372 -0.023487 0.477445 13 H -0.000029 -0.000059 -0.002374 -0.000007 -0.000001 -0.000004 14 H 0.001743 -0.000029 0.002374 -0.000006 -0.000004 -0.000069 15 H -0.000004 -0.000001 -0.000007 -0.002364 -0.000059 -0.000029 16 H -0.000069 -0.000004 -0.000006 0.002374 -0.000029 0.001750 13 14 15 16 1 C 0.000121 0.000332 0.003248 0.000903 2 C 0.000417 -0.000074 -0.044184 -0.054352 3 C -0.009503 -0.016284 0.392458 0.395210 4 C 0.392465 0.395177 -0.009512 -0.016287 5 C -0.044245 -0.054269 0.000416 -0.000076 6 C 0.003249 0.000903 0.000120 0.000334 7 H -0.000029 0.001743 -0.000004 -0.000069 8 H -0.000059 -0.000029 -0.000001 -0.000004 9 H -0.002374 0.002374 -0.000007 -0.000006 10 H -0.000007 -0.000006 -0.002364 0.002374 11 H -0.000001 -0.000004 -0.000059 -0.000029 12 H -0.000004 -0.000069 -0.000029 0.001750 13 H 0.468386 -0.023496 -0.000082 0.000228 14 H -0.023496 0.477407 0.000225 -0.001575 15 H -0.000082 0.000225 0.468280 -0.023487 16 H 0.000228 -0.001575 -0.023487 0.477475 Mulliken charges: 1 1 C -0.427246 2 C -0.219475 3 C -0.427206 4 C -0.427262 5 C -0.219423 6 C -0.427250 7 H 0.217653 8 H 0.214991 9 H 0.208710 10 H 0.208754 11 H 0.214953 12 H 0.217629 13 H 0.214936 14 H 0.217644 15 H 0.214983 16 H 0.217611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005336 2 C -0.010721 3 C 0.005388 4 C 0.005318 5 C -0.010714 6 C 0.005393 Electronic spatial extent (au): = 587.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 0.0001 Z= -0.1585 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8283 YY= -35.7157 ZZ= -36.1421 XY= 0.0009 XZ= 0.0005 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1797 ZZ= 2.7533 XY= 0.0009 XZ= 0.0005 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0016 ZZZ= -1.4111 XYY= -0.0036 XXY= -0.0023 XXZ= 2.2356 XZZ= -0.0013 YZZ= 0.0010 YYZ= 1.4213 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0406 YYYY= -307.7375 ZZZZ= -89.1591 XXXY= 0.0042 XXXZ= 0.0006 YYYX= 0.0096 YYYZ= 0.0062 ZZZX= -0.0025 ZZZY= -0.0002 XXYY= -116.4464 XXZZ= -75.9834 YYZZ= -68.2361 XXYZ= 0.0014 YYXZ= 0.0019 ZZXY= -0.0050 N-N= 2.288461495949D+02 E-N=-9.960379119573D+02 KE= 2.312136230520D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C6H10|BB1413|15-Dec-2015| 0||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.4715495511,2.8058591694,0.1833073796|C,1.2278380279,1. 6522520791,0.2612899705|C,0.6997632483,0.4706686924,0.7442642957|C,-0. 8067988168,-0.0220657224,-0.6927746386|C,-0.730062171,1.0130562379,-1. 6043187913|C,-1.0360960873,2.313663761,-1.2527970988|H,-1.815106585,2. 4866923766,-0.533631797|H,-0.9033190743,3.102529934,-1.9693080425|H,-0 .1074267425,0.8666039465,-2.4700618888|H,2.0991745729,1.5863976931,-0. 3672371369|H,0.8944969888,3.6896684461,-0.2563657095|H,-0.270127851,2. 9911386833,0.9380448001|H,-0.4998083244,-1.009293934,-0.9834389389|H,- 1.5720706498,0.0060211783,0.0605861821|H,1.2962404254,-0.4222818105,0. 7319797835|H,-0.0284013823,0.5128699091,1.5329514209||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6028022|RMSD=3.899e-009|RMSF=4.805e-005|Dip ole=-0.0435271,0.0064082,0.0442211|Quadrupole=-1.155127,2.0016907,-0.8 465637,-1.0760763,-3.0474073,-1.0697419|PG=C01 [X(C6H10)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:55:37 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4715495511,2.8058591694,0.1833073796 C,0,1.2278380279,1.6522520791,0.2612899705 C,0,0.6997632483,0.4706686924,0.7442642957 C,0,-0.8067988168,-0.0220657224,-0.6927746386 C,0,-0.730062171,1.0130562379,-1.6043187913 C,0,-1.0360960873,2.313663761,-1.2527970988 H,0,-1.815106585,2.4866923766,-0.533631797 H,0,-0.9033190743,3.102529934,-1.9693080425 H,0,-0.1074267425,0.8666039465,-2.4700618888 H,0,2.0991745729,1.5863976931,-0.3672371369 H,0,0.8944969888,3.6896684461,-0.2563657095 H,0,-0.270127851,2.9911386833,0.9380448001 H,0,-0.4998083244,-1.009293934,-0.9834389389 H,0,-1.5720706498,0.0060211783,0.0605861821 H,0,1.2962404254,-0.4222818105,0.7319797835 H,0,-0.0284013823,0.5128699091,1.5329514209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1395 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1395 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3871 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.6488 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8342 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 101.0717 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4183 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 114.6832 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6461 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 117.4673 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 117.4694 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3759 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.6627 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 118.8292 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 101.0653 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 91.4246 calculate D2E/DX2 analytically ! ! A15 A(15,3,16) 114.6796 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3867 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 101.0815 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 91.4082 calculate D2E/DX2 analytically ! ! A19 A(5,4,13) 119.6269 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 118.8649 calculate D2E/DX2 analytically ! ! A21 A(13,4,14) 114.6757 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6821 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4458 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.442 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3709 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 91.4089 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 101.0534 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 118.8549 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 119.6276 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 114.7083 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7751 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 93.8272 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -176.0355 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) -17.4332 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4357 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -166.9619 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0192 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 120.1156 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -124.364 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,5) 124.3632 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) -115.5021 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,8) 0.0183 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1378 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,7) -0.0031 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,8) 115.5173 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.8146 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) 176.0659 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -34.3954 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -93.7873 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,15) 17.464 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,16) 167.0027 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0691 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) 124.2931 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) -120.2167 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -124.4597 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,13) -0.0975 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,14) 115.3927 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,5) 120.0442 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,13) -115.5935 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,14) -0.1033 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7366 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8204 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,6) -175.9985 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,9) -17.4415 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 34.4721 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,9) -166.9709 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7738 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -34.4231 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) 175.99 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.784 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,7) 167.0192 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,8) 17.4323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471550 2.805859 0.183307 2 6 0 1.227838 1.652252 0.261290 3 6 0 0.699763 0.470669 0.744264 4 6 0 -0.806799 -0.022066 -0.692775 5 6 0 -0.730062 1.013056 -1.604319 6 6 0 -1.036096 2.313664 -1.252797 7 1 0 -1.815107 2.486692 -0.533632 8 1 0 -0.903319 3.102530 -1.969308 9 1 0 -0.107427 0.866604 -2.470062 10 1 0 2.099175 1.586398 -0.367237 11 1 0 0.894497 3.689668 -0.256366 12 1 0 -0.270128 2.991139 0.938045 13 1 0 -0.499808 -1.009294 -0.983439 14 1 0 -1.572071 0.006021 0.060586 15 1 0 1.296240 -0.422282 0.731980 16 1 0 -0.028401 0.512870 1.532951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381616 0.000000 3 C 2.412440 1.381400 0.000000 4 C 3.224725 2.802379 2.139532 0.000000 5 C 2.802431 2.778928 2.802575 1.381405 0.000000 6 C 2.139544 2.802735 3.224607 2.412848 1.381595 7 H 2.417574 3.253875 3.467267 2.708483 2.120211 8 H 2.571387 3.408915 4.106098 3.376678 2.128177 9 H 3.337108 3.140137 3.337696 2.106562 1.076399 10 H 2.106976 1.076388 2.106808 3.337336 3.140648 11 H 1.073925 2.128415 3.376558 4.106316 3.408874 12 H 1.074264 2.120027 2.707584 3.467995 3.253915 13 H 4.106121 3.408510 2.571813 1.073941 2.128006 14 H 3.468506 3.254204 2.417549 1.074236 2.120143 15 H 3.376692 2.128361 1.073916 2.571551 3.409456 16 H 2.707266 2.119776 1.074259 2.417833 3.253456 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.073931 1.808806 0.000000 9 H 2.106690 3.048052 2.425606 0.000000 10 H 3.338121 4.019927 3.725622 3.131943 0.000000 11 H 2.571664 2.977579 2.551675 3.724781 2.426374 12 H 2.417740 2.192546 2.977590 4.019367 3.048057 13 H 3.376715 3.762214 4.247570 2.425490 3.724518 14 H 2.708774 2.562399 3.762455 3.047944 4.019784 15 H 4.106645 4.443465 4.955736 3.726202 2.426474 16 H 3.466800 3.370320 4.442707 4.019389 3.047910 11 12 13 14 15 11 H 0.000000 12 H 1.808566 0.000000 13 H 4.955095 4.443908 0.000000 14 H 4.444510 3.372820 1.808480 0.000000 15 H 4.248101 3.761305 2.552065 2.976814 0.000000 16 H 3.761043 2.560110 2.978494 2.192640 1.808519 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 -1.069741 1.206324 -0.178107 2 6 0 -1.389396 -0.000193 0.414347 3 6 0 -1.069789 -1.206117 -0.178836 4 6 0 1.069743 -1.206447 -0.178032 5 6 0 1.389532 0.000043 0.413910 6 6 0 1.069802 1.206401 -0.178777 7 1 0 1.095877 1.280681 -1.250130 8 1 0 1.275830 2.123893 0.339960 9 1 0 1.565915 0.000364 1.475759 10 1 0 -1.566028 -0.000534 1.476143 11 1 0 -1.275845 2.123905 0.340431 12 1 0 -1.096669 1.280659 -1.249457 13 1 0 1.275824 -2.123677 0.341167 14 1 0 1.096533 -1.281719 -1.249293 15 1 0 -1.276239 -2.124195 0.338664 16 1 0 -1.096106 -1.279450 -1.250266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350082 3.7599889 2.3808988 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 228.8461495949 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: "\\icnas3.cc.ic.ac.uk\bb1413\Desktop\gauss\Boat TS\{BoatTS_opt_angled4}.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) = -231.602802188 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.49D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.41D-12 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.64D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94469 -0.87849 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66475 -0.62737 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54064 -0.52289 -0.50440 -0.48527 Alpha occ. eigenvalues -- -0.47662 -0.31357 -0.29207 Alpha virt. eigenvalues -- 0.14555 0.17080 0.26438 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31841 0.34071 0.35699 0.37629 0.38686 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43028 0.48099 0.53547 Alpha virt. eigenvalues -- 0.59313 0.63299 0.84107 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98626 1.00491 1.01011 1.07033 Alpha virt. eigenvalues -- 1.08311 1.09470 1.12988 1.16186 1.18649 Alpha virt. eigenvalues -- 1.25697 1.25780 1.31738 1.32585 1.32650 Alpha virt. eigenvalues -- 1.36832 1.37290 1.37355 1.40836 1.41338 Alpha virt. eigenvalues -- 1.43860 1.46662 1.47398 1.61237 1.78610 Alpha virt. eigenvalues -- 1.84849 1.86685 1.97392 2.11103 2.63494 Alpha virt. eigenvalues -- 2.69628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342373 0.439229 -0.105941 -0.020026 -0.033058 0.081193 2 C 0.439229 5.282205 0.439258 -0.033058 -0.086209 -0.033034 3 C -0.105941 0.439258 5.342381 0.081055 -0.033055 -0.020015 4 C -0.020026 -0.033058 0.081055 5.342386 0.439276 -0.105806 5 C -0.033058 -0.086209 -0.033055 0.439276 5.282133 0.439199 6 C 0.081193 -0.033034 -0.020015 -0.105806 0.439199 5.342291 7 H -0.016291 -0.000073 0.000333 0.000914 -0.054276 0.395172 8 H -0.009521 0.000417 0.000120 0.003248 -0.044233 0.392451 9 H 0.000476 -0.000291 0.000477 -0.043499 0.407773 -0.043490 10 H -0.043423 0.407734 -0.043444 0.000474 -0.000294 0.000477 11 H 0.392446 -0.044194 0.003249 0.000120 0.000417 -0.009510 12 H 0.395187 -0.054317 0.000905 0.000333 -0.000075 -0.016286 13 H 0.000121 0.000417 -0.009503 0.392465 -0.044245 0.003249 14 H 0.000332 -0.000074 -0.016284 0.395177 -0.054269 0.000903 15 H 0.003248 -0.044184 0.392458 -0.009512 0.000416 0.000120 16 H 0.000903 -0.054352 0.395210 -0.016287 -0.000076 0.000334 7 8 9 10 11 12 1 C -0.016291 -0.009521 0.000476 -0.043423 0.392446 0.395187 2 C -0.000073 0.000417 -0.000291 0.407734 -0.044194 -0.054317 3 C 0.000333 0.000120 0.000477 -0.043444 0.003249 0.000905 4 C 0.000914 0.003248 -0.043499 0.000474 0.000120 0.000333 5 C -0.054276 -0.044233 0.407773 -0.000294 0.000417 -0.000075 6 C 0.395172 0.392451 -0.043490 0.000477 -0.009510 -0.016286 7 H 0.477364 -0.023456 0.002373 -0.000006 0.000227 -0.001574 8 H -0.023456 0.468305 -0.002368 -0.000007 -0.000082 0.000227 9 H 0.002373 -0.002368 0.469822 0.000042 -0.000007 -0.000006 10 H -0.000006 -0.000007 0.000042 0.469688 -0.002364 0.002372 11 H 0.000227 -0.000082 -0.000007 -0.002364 0.468324 -0.023487 12 H -0.001574 0.000227 -0.000006 0.002372 -0.023487 0.477445 13 H -0.000029 -0.000059 -0.002374 -0.000007 -0.000001 -0.000004 14 H 0.001743 -0.000029 0.002374 -0.000006 -0.000004 -0.000069 15 H -0.000004 -0.000001 -0.000007 -0.002364 -0.000059 -0.000029 16 H -0.000069 -0.000004 -0.000006 0.002374 -0.000029 0.001750 13 14 15 16 1 C 0.000121 0.000332 0.003248 0.000903 2 C 0.000417 -0.000074 -0.044184 -0.054352 3 C -0.009503 -0.016284 0.392458 0.395210 4 C 0.392465 0.395177 -0.009512 -0.016287 5 C -0.044245 -0.054269 0.000416 -0.000076 6 C 0.003249 0.000903 0.000120 0.000334 7 H -0.000029 0.001743 -0.000004 -0.000069 8 H -0.000059 -0.000029 -0.000001 -0.000004 9 H -0.002374 0.002374 -0.000007 -0.000006 10 H -0.000007 -0.000006 -0.002364 0.002374 11 H -0.000001 -0.000004 -0.000059 -0.000029 12 H -0.000004 -0.000069 -0.000029 0.001750 13 H 0.468386 -0.023496 -0.000082 0.000228 14 H -0.023496 0.477407 0.000225 -0.001575 15 H -0.000082 0.000225 0.468280 -0.023487 16 H 0.000228 -0.001575 -0.023487 0.477475 Mulliken charges: 1 1 C -0.427246 2 C -0.219475 3 C -0.427206 4 C -0.427262 5 C -0.219423 6 C -0.427250 7 H 0.217653 8 H 0.214991 9 H 0.208710 10 H 0.208754 11 H 0.214953 12 H 0.217629 13 H 0.214936 14 H 0.217644 15 H 0.214983 16 H 0.217611 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005336 2 C -0.010721 3 C 0.005388 4 C 0.005318 5 C -0.010714 6 C 0.005393 APT charges: 1 1 C 0.064318 2 C -0.169056 3 C 0.064422 4 C 0.064383 5 C -0.169086 6 C 0.064465 7 H 0.003743 8 H 0.004989 9 H 0.022894 10 H 0.022977 11 H 0.004945 12 H 0.003683 13 H 0.004904 14 H 0.003724 15 H 0.005025 16 H 0.003669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072945 2 C -0.146078 3 C 0.073117 4 C 0.073012 5 C -0.146192 6 C 0.073197 Electronic spatial extent (au): = 587.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 0.0001 Z= -0.1585 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8283 YY= -35.7157 ZZ= -36.1421 XY= 0.0009 XZ= 0.0005 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1797 ZZ= 2.7533 XY= 0.0009 XZ= 0.0005 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0016 ZZZ= -1.4111 XYY= -0.0036 XXY= -0.0023 XXZ= 2.2356 XZZ= -0.0013 YZZ= 0.0010 YYZ= 1.4213 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0406 YYYY= -307.7375 ZZZZ= -89.1591 XXXY= 0.0042 XXXZ= 0.0006 YYYX= 0.0096 YYYZ= 0.0062 ZZZX= -0.0025 ZZZY= -0.0002 XXYY= -116.4464 XXZZ= -75.9834 YYZZ= -68.2361 XXYZ= 0.0014 YYXZ= 0.0019 ZZXY= -0.0050 N-N= 2.288461495949D+02 E-N=-9.960379119828D+02 KE= 2.312136230587D+02 Exact polarizability: 63.721 -0.001 74.227 0.002 0.002 50.342 Approx polarizability: 59.543 0.001 74.147 0.000 0.002 47.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2500 -4.3266 -0.0004 0.0003 0.0006 1.3216 Low frequencies --- 5.9521 155.4139 382.3358 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2563685 1.1583542 0.3271783 Diagonal vibrational hyperpolarizability: -0.0228611 0.0402086 0.4994100 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2500 155.4139 382.3358 Red. masses -- 8.4573 2.2246 5.3979 Frc consts -- 3.5180 0.0317 0.4649 IR Inten -- 1.6359 0.0000 0.0619 Raman Activ -- 27.0513 0.1927 41.9258 Depolar (P) -- 0.7500 0.7500 0.1863 Depolar (U) -- 0.8571 0.8571 0.3141 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 8 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 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 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 16 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.3477 441.9993 459.3917 Red. masses -- 4.5465 2.1416 2.1054 Frc consts -- 0.4187 0.2465 0.2618 IR Inten -- 0.0000 12.2481 0.2458 Raman Activ -- 21.0640 18.1760 1.6696 Depolar (P) -- 0.7500 0.7500 0.1369 Depolar (U) -- 0.8571 0.8571 0.2409 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 -0.01 -0.04 2 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.07 3 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.01 -0.04 4 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.06 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 0.06 -0.07 -0.06 7 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.14 -0.31 -0.07 8 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.02 0.03 -0.22 9 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.40 0.00 0.20 10 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.49 0.00 0.13 11 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.04 0.01 -0.04 12 1 -0.22 0.16 -0.04 0.24 0.06 0.09 -0.20 -0.07 -0.04 13 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.02 -0.03 -0.22 14 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.14 0.31 -0.07 15 1 0.23 0.16 0.04 0.04 0.00 0.09 0.04 -0.01 -0.04 16 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.20 0.07 -0.04 7 8 9 A A A Frequencies -- 459.9522 494.3146 858.6839 Red. masses -- 1.7498 1.8140 1.4370 Frc consts -- 0.2181 0.2611 0.6243 IR Inten -- 2.5288 0.0403 0.1228 Raman Activ -- 0.7406 8.1818 5.1418 Depolar (P) -- 0.5523 0.2004 0.7298 Depolar (U) -- 0.7116 0.3339 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 0.01 0.00 0.15 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.10 -0.04 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 0.03 -0.07 0.01 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.06 0.00 -0.08 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.03 0.07 0.01 0.05 0.08 0.02 0.00 0.03 0.01 7 1 0.13 0.29 0.03 0.12 0.32 0.04 -0.21 -0.08 0.00 8 1 -0.04 -0.03 0.23 -0.01 -0.03 0.25 0.38 0.03 -0.13 9 1 -0.25 0.00 -0.05 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 0.00 0.00 0.14 0.31 0.00 -0.04 -0.23 0.00 -0.07 11 1 -0.02 0.04 -0.30 0.01 -0.03 0.25 -0.38 0.03 -0.13 12 1 0.04 -0.40 -0.06 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 -0.04 0.03 0.23 -0.01 0.03 0.25 0.38 -0.03 -0.13 14 1 0.13 -0.29 0.03 0.12 -0.32 0.04 -0.21 0.08 0.00 15 1 -0.02 -0.04 -0.30 0.01 0.03 0.25 -0.38 -0.03 -0.13 16 1 0.04 0.40 -0.06 -0.12 -0.32 0.04 0.21 0.08 0.00 10 11 12 A A A Frequencies -- 865.4796 872.2271 886.0770 Red. masses -- 1.2605 1.4578 1.0881 Frc consts -- 0.5563 0.6534 0.5034 IR Inten -- 15.9355 72.0377 7.3872 Raman Activ -- 1.1374 6.2410 0.6243 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 4 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 7 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.02 8 1 -0.29 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.36 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 16 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 13 14 15 A A A Frequencies -- 981.3123 1085.2785 1105.7587 Red. masses -- 1.2298 1.0421 1.8293 Frc consts -- 0.6977 0.7232 1.3179 IR Inten -- 0.0000 0.0000 2.6591 Raman Activ -- 0.7821 3.8367 7.1919 Depolar (P) -- 0.7500 0.7500 0.0461 Depolar (U) -- 0.8571 0.8571 0.0882 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 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 8 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 9 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 10 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 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 -0.25 -0.15 -0.14 -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 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 17 18 A A A Frequencies -- 1119.3046 1131.0790 1160.7483 Red. masses -- 1.0765 1.9140 1.2589 Frc consts -- 0.7947 1.4427 0.9993 IR Inten -- 0.2050 26.3815 0.1604 Raman Activ -- 0.0001 0.1132 19.2287 Depolar (P) -- 0.6067 0.7499 0.3214 Depolar (U) -- 0.7552 0.8571 0.4864 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 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 8 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.35 -0.20 0.10 9 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.12 0.00 0.00 10 1 0.00 0.26 0.00 0.18 0.00 0.07 0.14 0.00 0.00 11 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 12 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 13 1 -0.19 -0.16 -0.15 0.05 0.32 0.27 0.35 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 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 16 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 19 20 21 A A A Frequencies -- 1162.6370 1188.2543 1198.2781 Red. masses -- 1.2207 1.2189 1.2364 Frc consts -- 0.9722 1.0140 1.0460 IR Inten -- 31.5588 0.0003 0.0001 Raman Activ -- 2.9834 5.4152 6.9367 Depolar (P) -- 0.7493 0.1485 0.7500 Depolar (U) -- 0.8567 0.2587 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 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 8 1 -0.36 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 9 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.46 0.00 0.05 -0.44 0.00 -0.02 0.00 -0.02 0.00 11 1 -0.34 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 -0.02 0.03 -0.38 0.02 -0.02 0.36 0.02 0.00 13 1 -0.36 -0.07 0.02 -0.03 -0.05 -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 -0.34 0.07 -0.02 0.03 -0.05 -0.02 -0.33 0.05 -0.04 16 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 22 23 24 A A A Frequencies -- 1218.5752 1396.3915 1403.0947 Red. masses -- 1.2707 1.4490 2.0929 Frc consts -- 1.1118 1.6647 2.4275 IR Inten -- 20.3847 3.5415 2.1048 Raman Activ -- 3.2379 7.0516 2.6212 Depolar (P) -- 0.7500 0.7499 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 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 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.07 0.42 -0.07 8 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 9 1 -0.14 0.00 0.02 0.00 0.49 0.00 0.04 -0.01 0.18 10 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -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 -0.19 -0.05 -0.06 -0.41 -0.07 15 1 -0.13 -0.05 -0.09 0.12 -0.09 -0.06 0.15 -0.07 -0.04 16 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 25 26 27 A A A Frequencies -- 1417.6492 1423.4140 1582.9195 Red. masses -- 1.8757 1.3473 1.3353 Frc consts -- 2.2211 1.6084 1.9713 IR Inten -- 0.1062 0.0003 10.4041 Raman Activ -- 9.9420 8.8387 0.0173 Depolar (P) -- 0.0497 0.7500 0.7493 Depolar (U) -- 0.0947 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 0.02 0.04 -0.05 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 -0.08 -0.02 0.04 0.06 -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 0.06 -0.02 -0.01 -0.03 7 1 -0.20 0.38 -0.06 0.03 -0.19 0.05 -0.01 -0.15 -0.03 8 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 9 1 0.02 0.01 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 10 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 11 1 -0.11 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 0.02 0.19 -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 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 -0.10 0.08 0.06 0.02 0.05 0.06 0.08 -0.19 -0.24 16 1 0.20 -0.39 -0.06 -0.02 0.20 0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.6951 1671.3985 1686.9193 Red. masses -- 1.1985 1.2689 1.4150 Frc consts -- 1.8070 2.0886 2.3725 IR Inten -- 0.0002 0.5770 2.5672 Raman Activ -- 9.3186 3.5441 19.5893 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 -0.08 0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.03 0.00 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.03 0.00 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 -0.08 0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 7 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.46 -0.08 8 1 -0.03 0.19 -0.31 0.03 -0.16 0.33 -0.04 -0.15 0.41 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.20 0.02 10 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.20 0.02 11 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.04 -0.15 0.41 12 1 0.05 -0.26 -0.03 -0.04 0.32 0.06 0.11 -0.46 -0.08 13 1 0.03 0.19 0.31 0.03 0.16 0.33 0.06 0.03 -0.03 14 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.04 -0.09 0.01 15 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 0.03 -0.03 16 1 -0.05 -0.26 0.03 -0.04 -0.32 0.06 -0.04 -0.09 0.01 31 32 33 A A A Frequencies -- 1687.2057 1747.3732 3301.9061 Red. masses -- 1.3094 2.8516 1.0713 Frc consts -- 2.1961 5.1299 6.8818 IR Inten -- 5.9631 0.0000 0.4838 Raman Activ -- 14.3703 22.0834 20.8088 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 -0.01 0.02 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.01 -0.05 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.00 0.09 0.04 -0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 0.09 0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.01 -0.05 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.05 6 6 0.01 -0.01 0.02 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.10 0.03 0.01 0.30 0.07 0.00 -0.01 0.19 8 1 -0.04 0.10 -0.15 0.01 0.00 -0.20 -0.05 -0.22 -0.13 9 1 0.00 0.12 -0.03 0.00 -0.38 0.00 0.10 0.00 0.55 10 1 0.00 0.12 -0.03 0.00 0.38 0.00 0.09 0.00 -0.53 11 1 0.04 0.10 -0.15 0.01 0.00 0.20 -0.05 0.22 0.13 12 1 -0.01 0.10 0.03 0.01 -0.30 -0.07 0.00 0.01 -0.19 13 1 0.02 -0.17 -0.42 -0.01 0.00 0.20 -0.04 0.21 -0.13 14 1 0.10 -0.45 0.08 -0.02 0.30 -0.08 0.00 0.01 0.18 15 1 -0.02 -0.17 -0.42 -0.01 0.00 -0.20 -0.04 -0.21 0.12 16 1 -0.10 -0.45 0.08 -0.01 -0.30 0.07 0.00 -0.01 -0.17 34 35 36 A A A Frequencies -- 3302.8487 3307.1630 3308.8874 Red. masses -- 1.0590 1.0817 1.0750 Frc consts -- 6.8063 6.9703 6.9346 IR Inten -- 0.0023 27.4390 30.9668 Raman Activ -- 26.9651 77.8968 2.0266 Depolar (P) -- 0.7500 0.6978 0.7482 Depolar (U) -- 0.8571 0.8220 0.8560 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 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 8 1 -0.05 -0.26 -0.15 -0.03 -0.14 -0.08 -0.03 -0.17 -0.10 9 1 0.00 0.00 -0.02 0.11 0.00 0.64 -0.07 0.00 -0.39 10 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.42 11 1 -0.05 0.26 0.15 0.03 -0.16 -0.09 -0.03 0.17 0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 0.05 -0.26 0.16 -0.03 0.14 -0.08 -0.03 0.18 -0.10 14 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 15 1 0.05 0.26 -0.16 0.03 0.16 -0.09 -0.03 -0.17 0.10 16 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 37 38 39 A A A Frequencies -- 3317.4872 3324.5979 3379.8108 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8455 6.9309 7.5046 IR Inten -- 30.8952 1.1603 0.0007 Raman Activ -- 0.2749 361.4192 23.5082 Depolar (P) -- 0.7131 0.0785 0.7500 Depolar (U) -- 0.8325 0.1455 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 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.02 0.30 8 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.33 0.19 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 11 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 -0.06 0.29 -0.17 -0.06 0.26 -0.16 -0.07 0.34 -0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 15 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 16 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 40 41 42 A A A Frequencies -- 3383.9029 3396.8450 3403.6645 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5726 12.5914 40.0378 Raman Activ -- 36.0059 91.9764 97.9545 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 8 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 -0.03 0.30 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 -0.07 -0.33 0.18 0.07 0.32 -0.17 0.06 0.30 -0.17 16 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - 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 -- 397.95765 479.98577 758.00838 X 1.00000 -0.00005 0.00002 Y 0.00005 1.00000 0.00001 Z -0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18045 0.11426 Rotational constants (GHZ): 4.53501 3.75999 2.38090 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.0 (Joules/Mol) 95.30329 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.61 550.10 568.82 635.94 660.96 (Kelvin) 661.77 711.21 1235.45 1245.23 1254.94 1274.87 1411.89 1561.47 1590.94 1610.43 1627.37 1670.06 1672.77 1709.63 1724.05 1753.26 2009.09 2018.74 2039.68 2047.97 2277.47 2301.60 2404.77 2427.10 2427.51 2514.08 4750.70 4752.06 4758.26 4760.74 4773.12 4783.35 4862.79 4868.68 4887.30 4897.11 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.557 74.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.596 8.936 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256732D-56 -56.590520 -130.304488 Total V=0 0.185010D+14 13.267195 30.548845 Vib (Bot) 0.644862D-69 -69.190533 -159.317091 Vib (Bot) 1 0.130263D+01 0.114821 0.264385 Vib (Bot) 2 0.472124D+00 -0.325944 -0.750514 Vib (Bot) 3 0.452364D+00 -0.344512 -0.793267 Vib (Bot) 4 0.390489D+00 -0.408392 -0.940356 Vib (Bot) 5 0.370432D+00 -0.431291 -0.993084 Vib (Bot) 6 0.369810D+00 -0.432022 -0.994767 Vib (Bot) 7 0.334161D+00 -0.476044 -1.096133 Vib (V=0) 0.464709D+01 0.667182 1.536242 Vib (V=0) 1 0.189529D+01 0.277677 0.639374 Vib (V=0) 2 0.118768D+01 0.074699 0.172000 Vib (V=0) 3 0.117427D+01 0.069766 0.160643 Vib (V=0) 4 0.113441D+01 0.054772 0.126116 Vib (V=0) 5 0.112227D+01 0.050097 0.115354 Vib (V=0) 6 0.112190D+01 0.049954 0.115023 Vib (V=0) 7 0.110138D+01 0.041939 0.096568 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136212D+06 5.134216 11.821969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087127 -0.000089888 -0.000008230 2 6 -0.000057641 0.000133118 0.000062825 3 6 0.000046011 -0.000004279 0.000039257 4 6 -0.000047270 -0.000071556 -0.000046148 5 6 -0.000046476 0.000128778 0.000017432 6 6 0.000109476 -0.000127023 -0.000028342 7 1 -0.000021058 0.000010649 -0.000026427 8 1 -0.000041451 0.000011435 0.000007296 9 1 -0.000039062 -0.000001096 -0.000001834 10 1 -0.000013722 0.000007702 0.000023468 11 1 0.000014197 -0.000002939 -0.000010093 12 1 -0.000003087 0.000006223 -0.000012992 13 1 0.000011582 -0.000003684 0.000009506 14 1 -0.000005899 0.000024036 0.000011757 15 1 0.000019690 -0.000001574 -0.000030911 16 1 -0.000012415 -0.000019901 -0.000006565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133118 RMS 0.000048046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116517 RMS 0.000024546 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 --- -0.07807 0.00295 0.00918 0.01563 0.01655 Eigenvalues --- 0.01701 0.03080 0.03118 0.03763 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06918 0.07539 Eigenvalues --- 0.08527 0.08741 0.10160 0.13075 0.13193 Eigenvalues --- 0.14239 0.16306 0.22112 0.38552 0.38607 Eigenvalues --- 0.38959 0.39088 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39883 0.40184 0.40264 0.48004 Eigenvalues --- 0.48487 0.57764 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 -0.55519 0.55514 0.15013 0.15011 -0.14999 R10 D36 D41 D6 D21 1 -0.14998 -0.11744 -0.11741 0.11736 0.11722 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072846 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00012 0.00000 -0.00032 -0.00032 2.61055 R2 4.04315 0.00004 0.00000 0.00083 0.00083 4.04398 R3 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.61047 0.00002 0.00000 0.00008 0.00008 2.61055 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04313 0.00006 0.00000 0.00085 0.00085 4.04398 R8 2.02941 0.00001 0.00000 0.00003 0.00003 2.02944 R9 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03003 R10 2.61048 0.00003 0.00000 0.00008 0.00008 2.61055 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R13 2.61084 -0.00011 0.00000 -0.00028 -0.00028 2.61055 R14 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80445 0.00001 0.00000 -0.00003 -0.00003 1.80442 A2 2.08826 -0.00001 0.00000 -0.00017 -0.00017 2.08810 A3 2.07405 0.00001 0.00000 0.00034 0.00034 2.07439 A4 1.76403 0.00001 0.00000 0.00003 0.00003 1.76406 A5 1.59555 -0.00002 0.00000 -0.00043 -0.00043 1.59512 A6 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A7 2.12313 0.00004 0.00000 0.00066 0.00066 2.12379 A8 2.05019 -0.00002 0.00000 -0.00030 -0.00030 2.04989 A9 2.05023 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A10 1.80425 0.00001 0.00000 0.00017 0.00017 1.80442 A11 2.08851 -0.00001 0.00000 -0.00041 -0.00041 2.08810 A12 2.07396 0.00001 0.00000 0.00042 0.00042 2.07439 A13 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A14 1.59566 -0.00003 0.00000 -0.00054 -0.00054 1.59513 A15 2.00154 0.00001 0.00000 0.00011 0.00011 2.00165 A16 1.80444 -0.00001 0.00000 -0.00002 -0.00002 1.80442 A17 1.76421 0.00001 0.00000 -0.00015 -0.00015 1.76406 A18 1.59537 -0.00002 0.00000 -0.00025 -0.00025 1.59512 A19 2.08788 0.00000 0.00000 0.00022 0.00022 2.08810 A20 2.07458 0.00000 0.00000 -0.00020 -0.00020 2.07439 A21 2.00147 0.00001 0.00000 0.00018 0.00018 2.00165 A22 2.12375 0.00003 0.00000 0.00004 0.00004 2.12379 A23 2.04982 -0.00001 0.00000 0.00008 0.00008 2.04989 A24 2.04975 -0.00002 0.00000 0.00014 0.00014 2.04989 A25 1.80416 0.00002 0.00000 0.00025 0.00025 1.80442 A26 1.59539 0.00000 0.00000 -0.00026 -0.00026 1.59513 A27 1.76371 0.00001 0.00000 0.00034 0.00034 1.76406 A28 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A29 2.08790 0.00000 0.00000 0.00020 0.00020 2.08810 A30 2.00204 -0.00002 0.00000 -0.00039 -0.00039 2.00165 D1 -1.13054 0.00003 0.00000 0.00039 0.00039 -1.13015 D2 1.63759 0.00002 0.00000 0.00041 0.00041 1.63801 D3 -3.07240 0.00001 0.00000 0.00046 0.00046 -3.07194 D4 -0.30427 0.00000 0.00000 0.00048 0.00048 -0.30379 D5 0.60102 0.00001 0.00000 -0.00002 -0.00002 0.60100 D6 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91403 D7 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D8 2.09641 0.00000 0.00000 0.00028 0.00028 2.09669 D9 -2.17056 -0.00001 0.00000 -0.00014 -0.00014 -2.17070 D10 2.17055 0.00000 0.00000 0.00015 0.00015 2.17070 D11 -2.01589 0.00000 0.00000 0.00009 0.00009 -2.01580 D12 0.00032 -0.00002 0.00000 -0.00032 -0.00032 0.00000 D13 -2.09680 0.00000 0.00000 0.00011 0.00011 -2.09669 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D15 2.01616 -0.00002 0.00000 -0.00036 -0.00036 2.01580 D16 1.13123 -0.00004 0.00000 -0.00108 -0.00108 1.13015 D17 3.07293 -0.00002 0.00000 -0.00098 -0.00098 3.07194 D18 -0.60031 -0.00001 0.00000 -0.00068 -0.00068 -0.60099 D19 -1.63690 -0.00002 0.00000 -0.00111 -0.00111 -1.63800 D20 0.30480 -0.00001 0.00000 -0.00101 -0.00101 0.30379 D21 2.91475 0.00001 0.00000 -0.00071 -0.00071 2.91404 D22 -0.00121 0.00001 0.00000 0.00120 0.00120 0.00000 D23 2.16932 0.00001 0.00000 0.00137 0.00137 2.17070 D24 -2.09818 0.00001 0.00000 0.00149 0.00149 -2.09669 D25 -2.17223 0.00001 0.00000 0.00153 0.00153 -2.17070 D26 -0.00170 0.00001 0.00000 0.00170 0.00170 0.00000 D27 2.01398 0.00002 0.00000 0.00181 0.00181 2.01580 D28 2.09517 0.00001 0.00000 0.00152 0.00152 2.09669 D29 -2.01749 0.00001 0.00000 0.00169 0.00169 -2.01580 D30 -0.00180 0.00001 0.00000 0.00180 0.00180 0.00000 D31 -1.12987 0.00003 0.00000 -0.00028 -0.00028 -1.13015 D32 1.63748 0.00002 0.00000 0.00053 0.00053 1.63801 D33 -3.07175 0.00002 0.00000 -0.00019 -0.00019 -3.07194 D34 -0.30441 0.00002 0.00000 0.00062 0.00062 -0.30379 D35 0.60165 0.00000 0.00000 -0.00065 -0.00065 0.60100 D36 -2.91419 0.00000 0.00000 0.00016 0.00016 -2.91403 D37 1.13052 -0.00002 0.00000 -0.00037 -0.00037 1.13015 D38 -0.60080 -0.00003 0.00000 -0.00020 -0.00020 -0.60100 D39 3.07161 0.00001 0.00000 0.00034 0.00034 3.07194 D40 -1.63684 -0.00002 0.00000 -0.00117 -0.00117 -1.63800 D41 2.91503 -0.00003 0.00000 -0.00100 -0.00100 2.91404 D42 0.30425 0.00002 0.00000 -0.00046 -0.00046 0.30379 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 15:55:43 2015.