Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 576. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.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; ------------ boatTS_angle ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28043 -1.87188 1.98788 C 0.35118 -0.9799 1.64274 C 0.51298 0.07913 0.58684 C -0.60762 -0.34516 -0.39336 C -1.14757 -1.54736 0.33176 C -1.15459 -2.79384 -0.14207 H 0.34654 1.09595 0.9712 H 1.50895 0.07647 0.12471 H -1.35542 0.45155 -0.51754 H 1.10105 -2.61934 2.75624 H 2.26155 -1.88604 1.51666 H -0.23071 -0.5822 -1.397 H -0.61912 -1.00637 2.14274 H -1.54887 -1.3584 1.32948 H -0.76407 -3.0316 -1.1299 H -1.55373 -3.6245 0.43405 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.5505 3.19685 2.71906 C 2.01055 1.99464 3.44419 C 2.00353 0.74817 2.97035 C 4.43855 1.67012 5.10031 C 3.5093 2.5621 4.75517 C 3.67109 3.62113 3.69927 H 2.39405 0.5104 1.98252 H 1.60439 -0.0825 3.54647 H 5.41967 1.65596 4.62909 H 2.92741 2.9598 1.71543 H 1.8027 3.99355 2.59489 H 4.25917 0.92267 5.86866 H 1.60925 2.18361 4.4419 H 2.539 2.53563 5.25517 H 4.66707 3.61847 3.23713 H 3.50466 4.63795 4.08362 Iteration 1 RMS(Cart)= 0.09515622 RMS(Int)= 1.02294384 Iteration 2 RMS(Cart)= 0.05176330 RMS(Int)= 1.01456750 Iteration 3 RMS(Cart)= 0.05049485 RMS(Int)= 1.00882112 Iteration 4 RMS(Cart)= 0.04625165 RMS(Int)= 1.00538831 Iteration 5 RMS(Cart)= 0.04096991 RMS(Int)= 1.00381539 Iteration 6 RMS(Cart)= 0.03659084 RMS(Int)= 1.00364753 Iteration 7 RMS(Cart)= 0.03296919 RMS(Int)= 1.00443031 Iteration 8 RMS(Cart)= 0.01160490 RMS(Int)= 1.00515900 Iteration 9 RMS(Cart)= 0.00676098 RMS(Int)= 1.00561940 Iteration 10 RMS(Cart)= 0.00525530 RMS(Int)= 1.00594115 Iteration 11 RMS(Cart)= 0.00417266 RMS(Int)= 1.00618459 Iteration 12 RMS(Cart)= 0.00333430 RMS(Int)= 1.00637286 Iteration 13 RMS(Cart)= 0.00266791 RMS(Int)= 1.00651897 Iteration 14 RMS(Cart)= 0.00213393 RMS(Int)= 1.00663218 Iteration 15 RMS(Cart)= 0.00170556 RMS(Int)= 1.00671968 Iteration 16 RMS(Cart)= 0.00136236 RMS(Int)= 1.00678715 Iteration 17 RMS(Cart)= 0.00108792 RMS(Int)= 1.00683910 Iteration 18 RMS(Cart)= 0.00086883 RMS(Int)= 1.00687907 Iteration 19 RMS(Cart)= 0.00069411 RMS(Int)= 1.00690982 Iteration 20 RMS(Cart)= 0.00055489 RMS(Int)= 1.00693348 Iteration 21 RMS(Cart)= 0.00044397 RMS(Int)= 1.00695172 Iteration 22 RMS(Cart)= 0.00035558 RMS(Int)= 1.00696579 Iteration 23 RMS(Cart)= 0.00028510 RMS(Int)= 1.00697667 Iteration 24 RMS(Cart)= 0.00022886 RMS(Int)= 1.00698509 Iteration 25 RMS(Cart)= 0.00018395 RMS(Int)= 1.00699163 Iteration 26 RMS(Cart)= 0.00014803 RMS(Int)= 1.00699673 Iteration 27 RMS(Cart)= 0.00011928 RMS(Int)= 1.00700070 Iteration 28 RMS(Cart)= 0.00009623 RMS(Int)= 1.00700380 Iteration 29 RMS(Cart)= 0.00007773 RMS(Int)= 1.00700624 Iteration 30 RMS(Cart)= 0.00006285 RMS(Int)= 1.00700815 Iteration 31 RMS(Cart)= 0.00005089 RMS(Int)= 1.00700966 Iteration 32 RMS(Cart)= 0.00004124 RMS(Int)= 1.00701085 Iteration 33 RMS(Cart)= 0.00003346 RMS(Int)= 1.00701179 Iteration 34 RMS(Cart)= 0.00002717 RMS(Int)= 1.00701253 Iteration 35 RMS(Cart)= 0.00002209 RMS(Int)= 1.00701312 Iteration 36 RMS(Cart)= 0.00001797 RMS(Int)= 1.00701360 Iteration 37 RMS(Cart)= 0.00001463 RMS(Int)= 1.00701397 Iteration 38 RMS(Cart)= 0.00001192 RMS(Int)= 1.00701427 Iteration 39 RMS(Cart)= 0.00000972 RMS(Int)= 1.00701451 Iteration 40 RMS(Cart)= 0.00000793 RMS(Int)= 1.00701470 Iteration 41 RMS(Cart)= 0.00000648 RMS(Int)= 1.00701486 Iteration 42 RMS(Cart)= 0.00000529 RMS(Int)= 1.00701498 Iteration 43 RMS(Cart)= 0.00000433 RMS(Int)= 1.00701508 Iteration 44 RMS(Cart)= 0.00000354 RMS(Int)= 1.00701516 Iteration 45 RMS(Cart)= 0.00000290 RMS(Int)= 1.00701523 Iteration 46 RMS(Cart)= 0.00000237 RMS(Int)= 1.00701528 Iteration 47 RMS(Cart)= 0.00000194 RMS(Int)= 1.00701532 Iteration 48 RMS(Cart)= 0.00000159 RMS(Int)= 1.00701535 Iteration 49 RMS(Cart)= 0.00000131 RMS(Int)= 1.00701538 Iteration 50 RMS(Cart)= 0.00000107 RMS(Int)= 1.00701540 Iteration 51 RMS(Cart)= 0.00000088 RMS(Int)= 1.00701542 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 1.00701544 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 1.00701545 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 1.00701546 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 1.00701547 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 1.00701547 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 1.00701548 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 1.00701548 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 1.00701549 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 1.00701549 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6707 0.1613 0.1507 0.9342 2 6.3569 4.6443 -1.7157 -1.7126 0.9982 3 2.0538 2.0643 0.0105 0.0105 1.0000 4 2.0570 2.0676 0.0106 0.0106 1.0000 5 2.8425 2.6771 -0.1613 -0.1655 1.0260 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6380 1.7157 1.7125 0.9981 8 2.0781 2.0676 -0.0106 -0.0106 1.0000 9 2.0749 2.0643 -0.0105 -0.0105 1.0000 10 2.8425 2.6867 -0.1613 -0.1558 0.9662 11 2.0781 2.0676 -0.0106 -0.0106 1.0000 12 2.0749 2.0643 -0.0105 -0.0105 1.0000 13 2.5200 2.6907 0.1613 0.1707 1.0584 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.4419 0.3404 0.3774 1.1086 18 2.1270 2.1667 -0.0771 0.0397 -0.5152 19 2.1232 2.1688 -0.0762 0.0455 -0.5974 20 1.7109 1.7976 0.1300 0.0867 0.6671 21 1.9550 1.9254 -0.0052 -0.0296 22 2.0329 1.8489 -0.0857 -0.1841 2.1471 23 2.1867 2.1948 0.0000 0.0081 24 2.0766 2.0497 -0.0284 -0.0269 0.9484 25 2.0198 2.0384 0.0284 0.0186 0.6543 26 1.7453 1.3909 -0.3404 -0.3544 1.0411 27 1.9707 2.0727 0.0762 0.1019 1.3371 28 1.9729 2.0849 0.0771 0.1120 1.4531 29 1.9446 1.9677 0.0052 0.0231 30 1.9708 1.8587 -0.1300 -0.1122 0.8630 31 1.8615 1.9814 0.0857 0.1199 1.3990 32 1.7453 1.4125 -0.3404 -0.3328 0.9776 33 1.9446 1.9674 0.0052 0.0228 34 1.9708 1.8585 -0.1300 -0.1124 0.8646 35 1.9707 2.0779 0.0762 0.1072 1.4056 36 1.9729 2.0695 0.0771 0.0966 1.2538 37 1.8615 1.9792 0.0857 0.1177 1.3726 38 2.1866 2.1834 0.0000 -0.0032 39 2.0198 2.0618 0.0284 0.0419 1.4766 40 2.0766 2.0361 -0.0284 -0.0405 1.4257 41 1.0645 1.3592 0.3404 0.2947 0.8657 42 1.9550 1.8962 0.0079 -0.0588 43 1.7109 1.7578 0.1168 0.0469 0.4010 44 2.1232 2.1056 -0.0752 -0.0176 0.2341 45 2.1270 2.1195 -0.0781 -0.0075 0.0965 46 2.0329 2.0092 -0.0857 -0.0238 0.2775 47 -1.7205 -1.8877 -0.1746 -0.1672 0.9573 48 1.4067 1.2259 -0.1744 -0.1808 1.0364 49 -3.1340 2.6375 1.5820 5.7715 3.6482 50 -0.0068 -0.5320 -1.5593 -0.5253 0.3368 51 0.0125 0.0250 1.0664 0.0125 0.0117 52 3.1398 3.1386 -2.0750 -0.0011 0.0006 53 0.0000 -0.0097 0.0000 -0.0097 54 2.0076 2.0592 0.0469 0.0516 1.1003 55 -2.1312 -2.1067 0.0219 0.0244 1.1153 56 2.1311 2.1446 -2.1162 0.0134 -0.0064 57 -2.1444 -2.0698 1.0722 0.0747 0.0697 58 0.0000 0.0476 1.0473 0.0476 0.0454 59 -2.0076 -2.1716 2.0475 -0.1641 -0.0801 60 0.0000 -0.1028 -1.0473 -0.1028 0.0982 61 2.1444 2.0145 -1.0722 -0.1299 0.1212 62 2.0698 1.8773 -0.1746 -0.1924 1.1020 63 -2.1453 -2.4792 1.0664 -0.3339 -0.3131 64 -0.0301 0.0758 1.5820 0.1059 0.0669 65 -1.0579 -1.2365 -0.1744 -0.1786 1.0239 66 1.0103 0.6902 -2.0750 -0.3200 0.1542 67 3.1254 -3.0380 -1.5593 -6.1635 3.9526 68 0.0000 -0.0172 0.0000 -0.0172 69 2.0873 2.0387 -2.0475 -0.0486 0.0237 70 -2.1013 -2.0636 2.1162 0.0377 0.0178 71 -2.0873 -2.0592 2.0475 0.0281 0.0137 72 0.0000 -0.0033 0.0000 -0.0033 73 2.0946 2.1776 -2.1195 0.0830 -0.0392 74 2.1013 2.0399 -2.1162 -0.0614 0.0290 75 -2.0946 -2.1873 2.1195 -0.0928 -0.0438 76 0.0000 -0.0065 0.0000 -0.0065 77 -2.0698 -1.9417 0.1746 0.1280 0.7332 78 1.0579 1.2675 0.1744 0.2096 1.2017 79 2.1453 2.4036 -1.0664 0.2583 -0.2423 80 -1.0103 -0.6704 2.0750 0.3399 0.1638 81 0.0301 -0.1283 -1.5820 -0.1584 0.1001 82 -3.1254 3.0809 1.5593 6.2063 3.9801 83 1.7205 1.9303 0.1746 0.2098 1.2015 84 -0.0125 0.1040 -0.0088 0.1166 85 3.1340 -2.6904 -2.6396 -5.8244 2.2065 86 -1.4067 -1.2780 0.1744 0.1287 0.7380 87 -3.1398 -3.1043 3.1326 0.0355 0.0113 88 0.0068 0.3845 0.5018 0.3777 0.7528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4133 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4577 3.3639 1.5481 estimate D2E/DX2 ! ! R3 R(1,10) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R4 R(1,11) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R5 R(2,3) 1.4166 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4543 1.5481 3.3639 estimate D2E/DX2 ! ! R8 R(3,7) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R9 R(3,8) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4217 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,9) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R12 R(4,12) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4239 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 82.612 60.9894 100.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 124.1444 121.8691 113.0371 estimate D2E/DX2 ! ! A3 A(2,1,11) 124.2613 121.6515 112.9146 estimate D2E/DX2 ! ! A4 A(6,1,10) 102.996 98.0288 112.9205 estimate D2E/DX2 ! ! A5 A(6,1,11) 110.3156 112.0105 111.4175 estimate D2E/DX2 ! ! A6 A(10,1,11) 105.9333 116.4788 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.7507 125.2859 125.2857 estimate D2E/DX2 ! ! A8 A(1,2,13) 117.4386 118.9809 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,13) 116.7926 115.7285 118.981 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.6934 100.0 60.9892 estimate D2E/DX2 ! ! A11 A(2,3,7) 118.7556 112.9146 121.6515 estimate D2E/DX2 ! ! A12 A(2,3,8) 119.4541 113.037 121.869 estimate D2E/DX2 ! ! A13 A(4,3,7) 112.7425 111.4175 112.0106 estimate D2E/DX2 ! ! A14 A(4,3,8) 106.4947 112.9205 98.0287 estimate D2E/DX2 ! ! A15 A(7,3,8) 113.5269 106.6559 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.931 100.0 60.9894 estimate D2E/DX2 ! ! A17 A(3,4,9) 112.725 111.4175 112.0105 estimate D2E/DX2 ! ! A18 A(3,4,12) 106.4832 112.9205 98.0288 estimate D2E/DX2 ! ! A19 A(5,4,9) 119.0549 112.9146 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,12) 118.574 113.0371 121.8691 estimate D2E/DX2 ! ! A21 A(9,4,12) 113.3975 106.6559 116.4788 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.102 125.2857 125.2859 estimate D2E/DX2 ! ! A23 A(4,5,14) 118.1299 115.7286 118.9809 estimate D2E/DX2 ! ! A24 A(6,5,14) 116.6624 118.9809 115.7285 estimate D2E/DX2 ! ! A25 A(1,6,5) 77.8742 60.9892 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 108.6418 112.0106 112.9205 estimate D2E/DX2 ! ! A27 A(1,6,16) 100.7134 98.0287 111.4175 estimate D2E/DX2 ! ! A28 A(5,6,15) 120.643 121.6515 113.037 estimate D2E/DX2 ! ! A29 A(5,6,16) 121.4368 121.869 112.9146 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.116 116.4789 106.6559 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.157 -98.5798 -118.5882 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 70.2409 80.5973 60.6127 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 151.1201 -179.5641 1.724 estimate D2E/DX2 ! ! D4 D(10,1,2,13) -30.482 -0.387 -179.075 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 1.4324 0.7188 122.9157 estimate D2E/DX2 ! ! D6 D(11,1,2,13) 179.8304 179.8959 -57.8833 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.5547 -0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 117.9808 115.0265 120.3966 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -120.7054 -122.1059 -119.5944 estimate D2E/DX2 ! ! D10 D(10,1,6,5) 122.8762 122.1058 -120.3967 estimate D2E/DX2 ! ! D11 D(10,1,6,15) -118.5882 -122.8677 -0.0001 estimate D2E/DX2 ! ! D12 D(10,1,6,16) 2.7256 -0.0001 120.0089 estimate D2E/DX2 ! ! D13 D(11,1,6,5) -124.4262 -115.0266 119.5944 estimate D2E/DX2 ! ! D14 D(11,1,6,15) -5.8907 -0.0001 -120.009 estimate D2E/DX2 ! ! D15 D(11,1,6,16) 115.4232 122.8675 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 107.5631 118.588 98.5799 estimate D2E/DX2 ! ! D17 D(1,2,3,7) -142.0466 -122.9158 -0.7186 estimate D2E/DX2 ! ! D18 D(1,2,3,8) 4.3411 -1.7243 179.5641 estimate D2E/DX2 ! ! D19 D(13,2,3,4) -70.844 -60.6128 -80.5972 estimate D2E/DX2 ! ! D20 D(13,2,3,7) 39.5462 57.8833 -179.8958 estimate D2E/DX2 ! ! D21 D(13,2,3,8) -174.0661 179.0749 0.3869 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.9864 0.0 -0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,9) 116.8102 119.5944 -115.0266 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -118.2364 -120.3967 122.1058 estimate D2E/DX2 ! ! D25 D(7,3,4,5) -117.9842 -119.5944 115.0265 estimate D2E/DX2 ! ! D26 D(7,3,4,9) -0.1876 0.0 -0.0001 estimate D2E/DX2 ! ! D27 D(7,3,4,12) 124.7658 120.0089 -122.8677 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 116.8789 120.3966 -122.1059 estimate D2E/DX2 ! ! D29 D(8,3,4,9) -125.3246 -120.009 122.8675 estimate D2E/DX2 ! ! D30 D(8,3,4,12) -0.3712 -0.0001 -0.0001 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -111.2532 -118.5882 -98.5798 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 72.6204 60.6127 80.5973 estimate D2E/DX2 ! ! D33 D(9,4,5,6) 137.718 122.9157 0.7188 estimate D2E/DX2 ! ! D34 D(9,4,5,14) -38.4084 -57.8833 179.8959 estimate D2E/DX2 ! ! D35 D(12,4,5,6) -7.3524 1.724 -179.5641 estimate D2E/DX2 ! ! D36 D(12,4,5,14) 176.5212 -179.075 -0.387 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 110.5995 98.5799 118.588 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 5.9605 -0.7186 -1.7243 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -154.1498 179.5641 -122.9158 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -73.223 -80.5972 -60.6128 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -177.862 -179.8958 179.0749 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 22.0277 0.3869 57.8833 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 0.981035 -2.102817 1.672109 2 6 0 0.317266 -0.859132 1.572410 3 6 0 0.803448 0.286653 0.895879 4 6 0 -0.979247 -0.407595 -0.641525 5 6 0 -1.104946 -1.439783 0.328091 6 6 0 -0.781813 -2.809593 0.112324 7 1 0 0.623522 1.272731 1.334453 8 1 0 1.738828 0.222854 0.335213 9 1 0 -1.775079 0.337973 -0.730133 10 1 0 0.861976 -2.796104 2.507890 11 1 0 1.968371 -2.309748 1.248530 12 1 0 -0.495033 -0.640377 -1.592683 13 1 0 -0.668316 -0.776340 2.034956 14 1 0 -1.537563 -1.185286 1.297755 15 1 0 -0.313580 -3.131199 -0.821750 16 1 0 -1.257891 -3.605738 0.690907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413251 0.000000 3 C 2.518657 1.416647 0.000000 4 C 3.474102 2.605061 2.454300 0.000000 5 C 2.568524 1.976910 2.635323 1.421748 0.000000 6 C 2.457660 2.672850 3.565634 2.525245 1.423851 7 H 3.411180 2.166854 1.094107 3.049075 3.370177 8 H 2.787523 2.173059 1.092406 2.956250 3.294155 9 H 4.395951 3.333568 3.048827 1.094108 2.174702 10 H 1.092406 2.218939 3.479280 4.360492 3.234179 11 H 1.094108 2.221560 2.867526 3.984839 3.324052 12 H 3.869932 3.274981 2.956074 1.092406 2.168044 13 H 2.147453 1.091868 2.143254 2.719596 1.882602 14 H 2.706536 1.903209 2.794359 2.162714 1.091868 15 H 2.992145 3.360396 3.984936 2.809557 2.193008 16 H 2.869550 3.286641 4.409289 3.475792 2.201452 6 7 8 9 10 6 C 0.000000 7 H 4.487085 0.000000 8 H 3.949563 1.828833 0.000000 9 H 3.406389 3.299936 3.673657 0.000000 10 H 2.905333 4.241371 3.821452 5.221234 0.000000 11 H 3.017336 3.827552 2.702020 4.993891 1.745462 12 H 2.773949 3.671413 3.074424 1.827479 4.827352 13 H 2.800627 2.521555 3.111568 3.179989 2.577772 14 H 2.148204 3.273146 3.693790 2.547364 3.133201 15 H 1.093237 4.992191 4.098856 3.765572 3.546932 16 H 1.093277 5.268142 4.874931 4.223706 2.907021 11 12 13 14 15 11 H 0.000000 12 H 4.114322 0.000000 13 H 3.149908 3.634319 0.000000 14 H 3.682175 3.120646 1.210905 0.000000 15 H 3.188753 2.613706 3.719135 3.126822 0.000000 16 H 3.521264 3.819699 3.187406 2.510989 1.845276 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 0.873061 1.489126 0.180257 2 6 0 0.979454 0.211970 -0.415421 3 6 0 1.506959 -0.948352 0.202869 4 6 0 -0.882411 -1.508822 0.183476 5 6 0 -0.949604 -0.220357 -0.413776 6 6 0 -1.521121 0.934297 0.192436 7 1 0 2.108000 -1.637712 -0.397634 8 1 0 1.807634 -0.908279 1.252317 9 1 0 -1.105039 -2.389461 -0.426430 10 1 0 0.904542 2.429278 -0.375147 11 1 0 1.213059 1.726837 1.192664 12 1 0 -1.183896 -1.616966 1.227872 13 1 0 0.600700 0.098361 -1.433170 14 1 0 -0.592275 -0.109151 -1.439507 15 1 0 -1.867927 0.905643 1.228810 16 1 0 -1.922828 1.754282 -0.408822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2910262 3.7903082 2.3218063 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 226.6392414270 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= 7.54D-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=4724192. 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) = -231.399690894 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18337 -11.17892 -11.17812 -11.17676 -11.17385 Alpha occ. eigenvalues -- -11.17375 -1.11051 -1.01440 -0.92332 -0.87847 Alpha occ. eigenvalues -- -0.82673 -0.71149 -0.66397 -0.60891 -0.60152 Alpha occ. eigenvalues -- -0.56897 -0.54675 -0.53347 -0.51021 -0.48133 Alpha occ. eigenvalues -- -0.44167 -0.26122 -0.24915 Alpha virt. eigenvalues -- 0.09349 0.10448 0.23704 0.29192 0.30343 Alpha virt. eigenvalues -- 0.31437 0.34661 0.35149 0.35548 0.35810 Alpha virt. eigenvalues -- 0.37045 0.39026 0.48894 0.50226 0.54087 Alpha virt. eigenvalues -- 0.57998 0.62464 0.83113 0.87034 0.95075 Alpha virt. eigenvalues -- 0.97412 0.98077 1.02046 1.03007 1.04476 Alpha virt. eigenvalues -- 1.05023 1.05096 1.10924 1.15014 1.21856 Alpha virt. eigenvalues -- 1.22432 1.25058 1.26027 1.30412 1.31419 Alpha virt. eigenvalues -- 1.34450 1.34960 1.35471 1.35843 1.37032 Alpha virt. eigenvalues -- 1.43239 1.45208 1.59682 1.61471 1.71166 Alpha virt. eigenvalues -- 1.76941 1.77601 2.06172 2.11451 2.31333 Alpha virt. eigenvalues -- 2.95180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278449 0.501455 -0.072879 -0.003420 -0.062759 -0.005156 2 C 0.501455 5.871815 0.444589 -0.060795 -0.521259 -0.059392 3 C -0.072879 0.444589 5.246050 0.057514 -0.049845 -0.001747 4 C -0.003420 -0.060795 0.057514 5.273203 0.441677 -0.070397 5 C -0.062759 -0.521259 -0.049845 0.441677 5.876337 0.491310 6 C -0.005156 -0.059392 -0.001747 -0.070397 0.491310 5.268833 7 H 0.001880 -0.050172 0.389758 -0.000827 0.000518 -0.000022 8 H 0.000544 -0.053700 0.391714 -0.001840 0.001334 0.000159 9 H -0.000012 0.000428 -0.000841 0.390349 -0.049652 0.001797 10 H 0.385316 -0.042761 0.001851 -0.000024 0.000769 -0.000325 11 H 0.388592 -0.043414 -0.000136 0.000089 0.001120 -0.000032 12 H 0.000221 0.001478 -0.001467 0.393131 -0.055367 0.000226 13 H -0.048289 0.420331 -0.047000 0.001222 -0.048731 0.003742 14 H 0.001884 -0.053048 0.002545 -0.043366 0.419222 -0.046075 15 H -0.000625 0.001115 0.000080 0.000662 -0.050108 0.391876 16 H 0.000398 0.001014 -0.000031 0.001818 -0.046757 0.387907 7 8 9 10 11 12 1 C 0.001880 0.000544 -0.000012 0.385316 0.388592 0.000221 2 C -0.050172 -0.053700 0.000428 -0.042761 -0.043414 0.001478 3 C 0.389758 0.391714 -0.000841 0.001851 -0.000136 -0.001467 4 C -0.000827 -0.001840 0.390349 -0.000024 0.000089 0.393131 5 C 0.000518 0.001334 -0.049652 0.000769 0.001120 -0.055367 6 C -0.000022 0.000159 0.001797 -0.000325 -0.000032 0.000226 7 H 0.471926 -0.025731 -0.000085 -0.000050 0.000009 0.000003 8 H -0.025731 0.475007 0.000009 0.000003 0.001325 -0.000174 9 H -0.000085 0.000009 0.472167 0.000000 0.000001 -0.025906 10 H -0.000050 0.000003 0.000000 0.479289 -0.035729 0.000001 11 H 0.000009 0.001325 0.000001 -0.035729 0.480526 -0.000018 12 H 0.000003 -0.000174 -0.025906 0.000001 -0.000018 0.478149 13 H -0.001921 0.002255 0.000186 -0.001512 0.001890 -0.000113 14 H 0.000077 -0.000106 -0.001808 0.000205 -0.000109 0.002145 15 H 0.000001 -0.000019 -0.000008 0.000022 -0.000186 0.001467 16 H 0.000000 0.000001 -0.000053 -0.000108 0.000001 0.000023 13 14 15 16 1 C -0.048289 0.001884 -0.000625 0.000398 2 C 0.420331 -0.053048 0.001115 0.001014 3 C -0.047000 0.002545 0.000080 -0.000031 4 C 0.001222 -0.043366 0.000662 0.001818 5 C -0.048731 0.419222 -0.050108 -0.046757 6 C 0.003742 -0.046075 0.391876 0.387907 7 H -0.001921 0.000077 0.000001 0.000000 8 H 0.002255 -0.000106 -0.000019 0.000001 9 H 0.000186 -0.001808 -0.000008 -0.000053 10 H -0.001512 0.000205 0.000022 -0.000108 11 H 0.001890 -0.000109 -0.000186 0.000001 12 H -0.000113 0.002145 0.001467 0.000023 13 H 0.510814 -0.030507 -0.000103 0.000083 14 H -0.030507 0.500999 0.001910 -0.000617 15 H -0.000103 0.001910 0.467769 -0.023478 16 H 0.000083 -0.000617 -0.023478 0.463398 Mulliken charges: 1 1 C -0.365600 2 C -0.357684 3 C -0.360153 4 C -0.378995 5 C -0.347810 6 C -0.362704 7 H 0.214638 8 H 0.209221 9 H 0.213430 10 H 0.213054 11 H 0.206072 12 H 0.206200 13 H 0.237655 14 H 0.246647 15 H 0.209627 16 H 0.216402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053526 2 C -0.120029 3 C 0.063706 4 C 0.040636 5 C -0.101163 6 C 0.063324 Electronic spatial extent (au): = 604.5427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0469 Y= 0.3138 Z= -0.2992 Tot= 0.4361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5485 YY= -37.5897 ZZ= -36.7887 XY= -1.3908 XZ= 0.0245 YZ= 0.3400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5728 YY= 1.3859 ZZ= 2.1869 XY= -1.3908 XZ= 0.0245 YZ= 0.3400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6425 YYY= 3.8446 ZZZ= 0.6996 XYY= -1.0925 XXY= -1.3222 XXZ= 4.8330 XZZ= -0.2720 YZZ= -0.0827 YYZ= -1.9751 XYZ= 1.9232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.2459 YYYY= -333.2614 ZZZZ= -91.1655 XXXY= -21.4210 XXXZ= -1.2088 YYYX= 7.6610 YYYZ= 1.7484 ZZZX= -0.0549 ZZZY= 0.3178 XXYY= -111.0913 XXZZ= -77.7585 YYZZ= -71.9599 XXYZ= 1.6625 YYXZ= 1.6308 ZZXY= -0.6063 N-N= 2.266392414270D+02 E-N=-9.909210754691D+02 KE= 2.308369296470D+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 0.010697785 0.037115402 0.013814639 2 6 0.137107244 0.023757319 0.094709202 3 6 0.000308593 -0.028359426 0.015632629 4 6 -0.002547076 -0.030210741 0.012107398 5 6 -0.111148416 -0.080606620 -0.120687253 6 6 -0.018996252 0.049563543 -0.006458820 7 1 -0.014346886 -0.011576271 -0.015989043 8 1 -0.012463162 -0.003361267 0.004884463 9 1 0.019459352 0.001259848 0.014528058 10 1 -0.024070319 0.007322295 -0.012746975 11 1 -0.014107355 0.015476422 -0.008522992 12 1 -0.002620279 0.000605261 0.013159525 13 1 0.067086917 0.020464666 0.039885039 14 1 -0.043879297 -0.024318871 -0.059020489 15 1 -0.004251640 0.008197810 0.011938042 16 1 0.013770791 0.014670630 0.002766577 ------------------------------------------------------------------- Cartesian Forces: Max 0.137107244 RMS 0.041937720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113016739 RMS 0.037402299 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 --- 0.00744 0.01714 0.01807 0.01934 0.03179 Eigenvalues --- 0.03280 0.03778 0.03857 0.04799 0.04859 Eigenvalues --- 0.04941 0.05378 0.05416 0.05724 0.07229 Eigenvalues --- 0.07577 0.07640 0.07901 0.08218 0.08768 Eigenvalues --- 0.09052 0.10136 0.10287 0.12640 0.15961 Eigenvalues --- 0.15993 0.17523 0.21939 0.34341 0.34342 Eigenvalues --- 0.34342 0.34436 0.34441 0.34535 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.38130 0.40325 Eigenvalues --- 0.42141 0.427571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D14 D11 D15 D12 1 0.22544 0.22285 0.22107 0.22088 0.21911 D29 D27 D26 D8 D28 1 0.21896 0.21887 0.21239 0.19925 0.19916 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04544 -0.04544 0.03471 0.05416 2 R2 -0.56912 0.56912 0.00338 0.01714 3 R3 0.00348 -0.00348 0.01621 0.01807 4 R4 0.00351 -0.00351 -0.02663 0.01934 5 R5 -0.05745 0.05745 -0.06990 0.03179 6 R6 0.00000 0.00000 -0.00423 0.03280 7 R7 0.56904 -0.56904 -0.00254 0.03778 8 R8 -0.00351 0.00351 0.07412 0.03857 9 R9 -0.00348 0.00348 -0.01168 0.04799 10 R10 -0.04949 0.04949 -0.00336 0.04859 11 R11 -0.00351 0.00351 -0.00862 0.04941 12 R12 -0.00348 0.00348 0.00296 0.05378 13 R13 0.06157 -0.06157 -0.00087 0.00744 14 R14 0.00000 0.00000 -0.00428 0.05724 15 R15 0.00296 -0.00296 -0.00268 0.07229 16 R16 0.00403 -0.00403 -0.00545 0.07577 17 A1 0.13201 -0.13201 0.00092 0.07640 18 A2 0.01828 -0.01828 0.00176 0.07901 19 A3 0.02714 -0.02714 0.01775 0.08218 20 A4 0.04749 -0.04749 0.00674 0.08768 21 A5 0.01743 -0.01743 -0.01252 0.09052 22 A6 -0.13375 0.13375 -0.02775 0.10136 23 A7 0.00848 -0.00848 -0.07332 0.10287 24 A8 -0.01249 0.01249 -0.00944 0.12640 25 A9 0.00381 -0.00381 -0.00179 0.15961 26 A10 -0.12394 0.12394 0.00198 0.15993 27 A11 0.02777 -0.02777 0.00014 0.17523 28 A12 0.02122 -0.02122 0.07016 0.21939 29 A13 0.05648 -0.05648 -0.00454 0.34341 30 A14 -0.07852 0.07852 -0.00948 0.34342 31 A15 0.03097 -0.03097 -0.00567 0.34342 32 A16 -0.10975 0.10975 -0.00812 0.34436 33 A17 0.05013 -0.05013 -0.00660 0.34441 34 A18 -0.07884 0.07884 -0.00421 0.34535 35 A19 0.03121 -0.03121 -0.00505 0.34536 36 A20 0.01426 -0.01426 -0.00867 0.34536 37 A21 0.03251 -0.03251 -0.02035 0.34598 38 A22 0.00508 -0.00508 -0.02105 0.34598 39 A23 0.00928 -0.00928 -0.01186 0.38130 40 A24 -0.01543 0.01543 -0.01478 0.40325 41 A25 0.07912 -0.07912 -0.01153 0.42141 42 A26 -0.00496 0.00496 -0.07346 0.42757 43 A27 0.02417 -0.02417 0.000001000.00000 44 A28 -0.00544 0.00544 0.000001000.00000 45 A29 -0.01246 0.01246 0.000001000.00000 46 A30 -0.01511 0.01511 0.000001000.00000 47 D1 -0.06451 0.06451 0.000001000.00000 48 D2 -0.07301 0.07301 0.000001000.00000 49 D3 -0.20970 0.20970 0.000001000.00000 50 D4 -0.21820 0.21820 0.000001000.00000 51 D5 0.04886 -0.04886 0.000001000.00000 52 D6 0.04036 -0.04036 0.000001000.00000 53 D7 -0.00319 0.00319 0.000001000.00000 54 D8 0.01251 -0.01251 0.000001000.00000 55 D9 0.00552 -0.00552 0.000001000.00000 56 D10 0.04064 -0.04064 0.000001000.00000 57 D11 0.05634 -0.05634 0.000001000.00000 58 D12 0.04935 -0.04935 0.000001000.00000 59 D13 -0.08122 0.08122 0.000001000.00000 60 D14 -0.06553 0.06553 0.000001000.00000 61 D15 -0.07251 0.07251 0.000001000.00000 62 D16 -0.05211 0.05211 0.000001000.00000 63 D17 -0.05159 0.05159 0.000001000.00000 64 D18 0.10592 -0.10592 0.000001000.00000 65 D19 -0.04343 0.04343 0.000001000.00000 66 D20 -0.04291 0.04291 0.000001000.00000 67 D21 0.11460 -0.11460 0.000001000.00000 68 D22 -0.00887 0.00887 0.000001000.00000 69 D23 -0.01571 0.01571 0.000001000.00000 70 D24 0.00162 -0.00162 0.000001000.00000 71 D25 0.00731 -0.00731 0.000001000.00000 72 D26 0.00046 -0.00046 0.000001000.00000 73 D27 0.01780 -0.01780 0.000001000.00000 74 D28 -0.01245 0.01245 0.000001000.00000 75 D29 -0.01930 0.01930 0.000001000.00000 76 D30 -0.00196 0.00196 0.000001000.00000 77 D31 0.02652 -0.02652 0.000001000.00000 78 D32 0.04664 -0.04664 0.000001000.00000 79 D33 0.02640 -0.02640 0.000001000.00000 80 D34 0.04651 -0.04651 0.000001000.00000 81 D35 -0.12095 0.12095 0.000001000.00000 82 D36 -0.10083 0.10083 0.000001000.00000 83 D37 0.07331 -0.07331 0.000001000.00000 84 D38 0.03471 -0.03471 0.000001000.00000 85 D39 0.15089 -0.15089 0.000001000.00000 86 D40 0.05431 -0.05431 0.000001000.00000 87 D41 0.01571 -0.01571 0.000001000.00000 88 D42 0.13189 -0.13189 0.000001000.00000 RFO step: Lambda0=7.110619573D-02 Lambda=-1.28525665D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.154 Iteration 1 RMS(Cart)= 0.03778631 RMS(Int)= 0.00360778 Iteration 2 RMS(Cart)= 0.00493046 RMS(Int)= 0.00034666 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00034665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67066 -0.08090 0.00000 0.00362 0.00385 2.67451 R2 4.64430 0.11302 0.00000 -0.13780 -0.13785 4.50646 R3 2.06435 -0.01178 0.00000 -0.00079 -0.00079 2.06355 R4 2.06756 -0.01236 0.00000 -0.00089 -0.00089 2.06668 R5 2.67708 -0.06497 0.00000 -0.02738 -0.02730 2.64977 R6 2.06333 -0.04211 0.00000 -0.00684 -0.00684 2.05649 R7 4.63796 0.09579 0.00000 0.23416 0.23421 4.87217 R8 2.06756 -0.01448 0.00000 -0.00350 -0.00350 2.06407 R9 2.06435 -0.01298 0.00000 -0.00324 -0.00324 2.06111 R10 2.68671 -0.05998 0.00000 -0.02434 -0.02445 2.66227 R11 2.06756 -0.01447 0.00000 -0.00350 -0.00350 2.06407 R12 2.06435 -0.01275 0.00000 -0.00320 -0.00320 2.06115 R13 2.69069 -0.09663 0.00000 0.00605 0.00583 2.69652 R14 2.06333 -0.04070 0.00000 -0.00662 -0.00662 2.05672 R15 2.06592 -0.01443 0.00000 -0.00140 -0.00140 2.06452 R16 2.06599 -0.01522 0.00000 -0.00118 -0.00118 2.06481 A1 1.44185 0.04298 0.00000 0.05878 0.05860 1.50045 A2 2.16673 -0.00943 0.00000 0.00304 0.00125 2.16798 A3 2.16877 -0.01214 0.00000 0.00477 0.00433 2.17310 A4 1.79762 0.01053 0.00000 0.01955 0.01930 1.81692 A5 1.92537 -0.05643 0.00000 -0.01198 -0.01264 1.91273 A6 1.84888 0.01919 0.00000 -0.03880 -0.03892 1.80996 A7 2.19476 0.06127 0.00000 0.01412 0.01411 2.20887 A8 2.04969 -0.02821 0.00000 -0.00914 -0.00915 2.04054 A9 2.03842 -0.03359 0.00000 -0.00526 -0.00529 2.03313 A10 1.39091 0.04707 0.00000 -0.02479 -0.02481 1.36610 A11 2.07268 -0.01036 0.00000 0.00672 0.00677 2.07945 A12 2.08487 -0.00804 0.00000 0.00485 0.00368 2.08854 A13 1.96773 0.01114 0.00000 0.02167 0.02146 1.98919 A14 1.85868 -0.05151 0.00000 -0.04201 -0.04162 1.81707 A15 1.98142 0.01402 0.00000 0.01318 0.01316 1.99458 A16 1.41251 0.05090 0.00000 -0.01941 -0.01977 1.39274 A17 1.96742 0.00998 0.00000 0.01966 0.01975 1.98718 A18 1.85848 -0.05251 0.00000 -0.04241 -0.04219 1.81629 A19 2.07790 -0.00945 0.00000 0.00806 0.00805 2.08595 A20 2.06951 -0.01112 0.00000 0.00186 0.00103 2.07053 A21 1.97916 0.01470 0.00000 0.01372 0.01367 1.99283 A22 2.18344 0.06847 0.00000 0.01496 0.01488 2.19832 A23 2.06176 -0.03091 0.00000 -0.00263 -0.00259 2.05917 A24 2.03614 -0.03606 0.00000 -0.01208 -0.01206 2.02409 A25 1.35916 0.04501 0.00000 0.04185 0.04166 1.40082 A26 1.89616 -0.05267 0.00000 -0.01783 -0.01789 1.87827 A27 1.75778 0.01304 0.00000 0.01253 0.01289 1.77067 A28 2.10562 -0.00930 0.00000 -0.00406 -0.00405 2.10156 A29 2.11947 -0.00288 0.00000 -0.00540 -0.00606 2.11342 A30 2.00915 0.00962 0.00000 -0.00300 -0.00314 2.00601 D1 -1.88770 0.07217 0.00000 0.00776 0.00787 -1.87982 D2 1.22594 0.04844 0.00000 -0.00472 -0.00452 1.22141 D3 2.63754 0.03081 0.00000 -0.05498 -0.05503 2.58251 D4 -0.53201 0.00707 0.00000 -0.06745 -0.06743 -0.59944 D5 0.02500 0.03146 0.00000 0.03350 0.03369 0.05869 D6 3.13863 0.00772 0.00000 0.02102 0.02129 -3.12327 D7 -0.00968 -0.00156 0.00000 -0.00196 -0.00201 -0.01169 D8 2.05915 0.00385 0.00000 0.00602 0.00560 2.06475 D9 -2.10671 -0.00103 0.00000 0.00139 0.00085 -2.10586 D10 2.14460 -0.00307 0.00000 0.01233 0.01316 2.15775 D11 -2.06976 0.00235 0.00000 0.02031 0.02076 -2.04899 D12 0.04757 -0.00253 0.00000 0.01568 0.01601 0.06358 D13 -2.17165 0.00121 0.00000 -0.02705 -0.02683 -2.19848 D14 -0.10281 0.00663 0.00000 -0.01907 -0.01923 -0.12204 D15 2.01451 0.00175 0.00000 -0.02370 -0.02398 1.99054 D16 1.87733 -0.06829 0.00000 -0.04486 -0.04448 1.83285 D17 -2.47918 -0.03131 0.00000 -0.03291 -0.03279 -2.51198 D18 0.07577 -0.03480 0.00000 0.01703 0.01718 0.09295 D19 -1.23646 -0.04475 0.00000 -0.03239 -0.03207 -1.26853 D20 0.69021 -0.00777 0.00000 -0.02045 -0.02039 0.66983 D21 -3.03803 -0.01127 0.00000 0.02949 0.02959 -3.00843 D22 -0.01722 -0.00291 0.00000 -0.00375 -0.00368 -0.02090 D23 2.03872 0.00706 0.00000 -0.00176 -0.00207 2.03665 D24 -2.06362 -0.00550 0.00000 -0.00197 -0.00253 -2.06615 D25 -2.05921 -0.00957 0.00000 -0.00187 -0.00152 -2.06073 D26 -0.00327 0.00040 0.00000 0.00011 0.00009 -0.00318 D27 2.17757 -0.01216 0.00000 -0.00010 -0.00037 2.17720 D28 2.03992 0.00246 0.00000 -0.00254 -0.00184 2.03808 D29 -2.18733 0.01243 0.00000 -0.00055 -0.00023 -2.18756 D30 -0.00648 -0.00012 0.00000 -0.00077 -0.00070 -0.00717 D31 -1.94173 0.06992 0.00000 0.03756 0.03751 -1.90422 D32 1.26747 0.04416 0.00000 0.03364 0.03352 1.30099 D33 2.40363 0.03173 0.00000 0.02507 0.02515 2.42878 D34 -0.67035 0.00597 0.00000 0.02114 0.02116 -0.64919 D35 -0.12832 0.03699 0.00000 -0.02092 -0.02097 -0.14929 D36 3.08088 0.01124 0.00000 -0.02485 -0.02496 3.05592 D37 1.93033 -0.07077 0.00000 -0.00418 -0.00430 1.92602 D38 0.10403 -0.03511 0.00000 -0.00697 -0.00699 0.09704 D39 -2.69042 -0.02815 0.00000 0.03636 0.03618 -2.65424 D40 -1.27798 -0.04525 0.00000 0.00001 -0.00008 -1.27806 D41 -3.10428 -0.00959 0.00000 -0.00278 -0.00276 -3.10704 D42 0.38446 -0.00262 0.00000 0.04055 0.04041 0.42486 Item Value Threshold Converged? Maximum Force 0.113017 0.000450 NO RMS Force 0.037402 0.000300 NO Maximum Displacement 0.117093 0.001800 NO RMS Displacement 0.041378 0.001200 NO Predicted change in Energy=-2.527283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951012 -2.110278 1.643465 2 6 0 0.340708 -0.834563 1.587569 3 6 0 0.843633 0.304375 0.942549 4 6 0 -1.030625 -0.426456 -0.670014 5 6 0 -1.128936 -1.440658 0.302856 6 6 0 -0.754952 -2.806789 0.129720 7 1 0 0.682937 1.285895 1.394011 8 1 0 1.752936 0.229006 0.344969 9 1 0 -1.837042 0.303444 -0.769840 10 1 0 0.857307 -2.799441 2.485313 11 1 0 1.932763 -2.346394 1.223395 12 1 0 -0.508063 -0.645167 -1.602082 13 1 0 -0.633350 -0.733265 2.062152 14 1 0 -1.580180 -1.187705 1.260424 15 1 0 -0.266495 -3.134006 -0.791089 16 1 0 -1.240676 -3.601501 0.701026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415289 0.000000 3 C 2.516617 1.402200 0.000000 4 C 3.480564 2.672787 2.578239 0.000000 5 C 2.563554 2.043941 2.710236 1.408811 0.000000 6 C 2.384715 2.686163 3.591031 2.526174 1.426938 7 H 3.415858 2.156601 1.092256 3.182552 3.450739 8 H 2.793102 2.160931 1.090694 3.034474 3.330876 9 H 4.407192 3.405148 3.180927 1.092258 2.166561 10 H 1.091986 2.221162 3.466119 4.376235 3.248779 11 H 1.093638 2.225510 2.879524 4.006599 3.322913 12 H 3.848249 3.306079 3.033786 1.090714 2.155708 13 H 2.140483 1.088246 2.124073 2.777893 1.959881 14 H 2.721175 1.980289 2.863951 2.146649 1.088367 15 H 2.908160 3.363651 4.007536 2.815916 2.192702 16 H 2.813438 3.307972 4.433795 3.464792 2.200060 6 7 8 9 10 6 C 0.000000 7 H 4.518409 0.000000 8 H 3.943587 1.833685 0.000000 9 H 3.413748 3.463778 3.759825 0.000000 10 H 2.854514 4.232176 3.815064 5.242464 0.000000 11 H 2.938010 3.845088 2.727024 5.020564 1.718806 12 H 2.780773 3.758198 3.109228 1.832669 4.817875 13 H 2.837002 2.501206 3.093387 3.247124 2.582674 14 H 2.140310 3.355330 3.735611 2.532090 3.168498 15 H 1.092497 5.021116 4.083942 3.779303 3.479895 16 H 1.092651 5.297844 4.874553 4.215175 2.868538 11 12 13 14 15 11 H 0.000000 12 H 4.103063 0.000000 13 H 3.144938 3.667433 0.000000 14 H 3.699283 3.104469 1.321275 0.000000 15 H 3.084674 2.628761 3.746882 3.118102 0.000000 16 H 3.452372 3.818500 3.232381 2.500920 1.842278 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 0.874599 1.454657 0.170664 2 6 0 1.022091 0.173779 -0.412979 3 6 0 1.541657 -0.971675 0.206821 4 6 0 -0.984272 -1.487915 0.184574 5 6 0 -0.985293 -0.211055 -0.410721 6 6 0 -1.464768 0.992139 0.188095 7 1 0 2.142279 -1.668808 -0.381636 8 1 0 1.797833 -0.942833 1.266611 9 1 0 -1.251429 -2.361204 -0.414609 10 1 0 0.956044 2.393723 -0.380657 11 1 0 1.204001 1.717336 1.179891 12 1 0 -1.246783 -1.572830 1.239816 13 1 0 0.665167 0.053615 -1.433981 14 1 0 -0.643612 -0.127551 -1.440684 15 1 0 -1.795233 0.998060 1.229395 16 1 0 -1.852346 1.810909 -0.422876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3010674 3.6900455 2.2855037 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 225.6603660697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.003795 0.000625 0.014120 Ang= 1.68 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=4724234. 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) = -231.430374555 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004553893 -0.002849718 -0.007230580 2 6 0.110104049 0.053585995 0.067819586 3 6 0.012717984 -0.039280267 0.038101141 4 6 -0.019145333 -0.053752319 0.010360676 5 6 -0.098840005 -0.034635785 -0.113244296 6 6 0.015647200 0.033032224 0.010372915 7 1 -0.017540510 -0.008936166 -0.019040733 8 1 -0.010351030 -0.001942636 0.005359496 9 1 0.021537478 0.005926382 0.016199158 10 1 -0.024577065 0.010958238 -0.007872049 11 1 -0.012627156 0.018291395 -0.010111491 12 1 -0.003738828 0.000925686 0.010675900 13 1 0.052010670 0.014769666 0.032432379 14 1 -0.033967112 -0.019009829 -0.045215143 15 1 -0.005720597 0.007912490 0.010863385 16 1 0.009936363 0.015004644 0.000529655 ------------------------------------------------------------------- Cartesian Forces: Max 0.113244296 RMS 0.036132229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091594176 RMS 0.029764845 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 --- -0.16000 0.00726 0.01706 0.01819 0.01897 Eigenvalues --- 0.02971 0.03307 0.03892 0.04690 0.04823 Eigenvalues --- 0.05006 0.05307 0.05763 0.06227 0.07116 Eigenvalues --- 0.07565 0.07616 0.07748 0.08267 0.08674 Eigenvalues --- 0.08966 0.10290 0.12454 0.13462 0.15972 Eigenvalues --- 0.15988 0.17621 0.23283 0.34334 0.34342 Eigenvalues --- 0.34342 0.34428 0.34440 0.34531 0.34535 Eigenvalues --- 0.34536 0.34598 0.34722 0.38219 0.39556 Eigenvalues --- 0.40834 0.432151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 A6 1 0.57110 -0.54873 -0.22427 -0.21330 -0.14691 D39 A1 D42 D35 D21 1 0.14512 0.13540 0.13036 -0.12834 0.12596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04182 0.04182 0.00638 -0.16000 2 R2 -0.54873 -0.54873 0.00092 0.00726 3 R3 0.00298 0.00298 0.00140 0.01706 4 R4 0.00298 0.00298 0.00312 0.01819 5 R5 -0.05863 -0.05863 -0.00884 0.01897 6 R6 -0.00160 -0.00160 0.01764 0.02971 7 R7 0.57110 0.57110 0.00444 0.03307 8 R8 -0.00400 -0.00400 0.00103 0.03892 9 R9 -0.00392 -0.00392 0.00167 0.04690 10 R10 -0.05050 -0.05050 -0.00323 0.04823 11 R11 -0.00400 -0.00400 0.00180 0.05006 12 R12 -0.00391 -0.00391 -0.01037 0.05307 13 R13 0.05742 0.05742 0.00040 0.05763 14 R14 -0.00154 -0.00154 0.03198 0.06227 15 R15 0.00236 0.00236 -0.01005 0.07116 16 R16 0.00338 0.00338 0.00006 0.07565 17 A1 0.13540 0.13540 -0.00793 0.07616 18 A2 0.01419 0.01419 0.00340 0.07748 19 A3 0.02596 0.02596 -0.00777 0.08267 20 A4 0.04974 0.04974 -0.01032 0.08674 21 A5 0.01648 0.01648 -0.00398 0.08966 22 A6 -0.14691 -0.14691 -0.00316 0.10290 23 A7 0.01275 0.01275 -0.01492 0.12454 24 A8 -0.01465 -0.01465 0.07567 0.13462 25 A9 0.00155 0.00155 0.00309 0.15972 26 A10 -0.11980 -0.11980 0.00344 0.15988 27 A11 0.02717 0.02717 0.00082 0.17621 28 A12 0.01441 0.01441 0.07223 0.23283 29 A13 0.06583 0.06583 -0.00876 0.34334 30 A14 -0.08881 -0.08881 -0.00299 0.34342 31 A15 0.03019 0.03019 0.00188 0.34342 32 A16 -0.10505 -0.10505 -0.00651 0.34428 33 A17 0.05904 0.05904 -0.00146 0.34440 34 A18 -0.08978 -0.08978 -0.00367 0.34531 35 A19 0.03038 0.03038 -0.00089 0.34535 36 A20 0.00820 0.00820 -0.00021 0.34536 37 A21 0.03204 0.03204 -0.00001 0.34598 38 A22 0.00960 0.00960 -0.03004 0.34722 39 A23 0.00691 0.00691 -0.01171 0.38219 40 A24 -0.01728 -0.01728 -0.00569 0.39556 41 A25 0.07770 0.07770 -0.01723 0.40834 42 A26 -0.00534 -0.00534 -0.06956 0.43215 43 A27 0.02677 0.02677 0.000001000.00000 44 A28 -0.00585 -0.00585 0.000001000.00000 45 A29 -0.01535 -0.01535 0.000001000.00000 46 A30 -0.01613 -0.01613 0.000001000.00000 47 D1 -0.05891 -0.05891 0.000001000.00000 48 D2 -0.06988 -0.06988 0.000001000.00000 49 D3 -0.21330 -0.21330 0.000001000.00000 50 D4 -0.22427 -0.22427 0.000001000.00000 51 D5 0.06232 0.06232 0.000001000.00000 52 D6 0.05135 0.05135 0.000001000.00000 53 D7 -0.00367 -0.00367 0.000001000.00000 54 D8 0.01112 0.01112 0.000001000.00000 55 D9 0.00374 0.00374 0.000001000.00000 56 D10 0.04996 0.04996 0.000001000.00000 57 D11 0.06475 0.06475 0.000001000.00000 58 D12 0.05737 0.05737 0.000001000.00000 59 D13 -0.08657 -0.08657 0.000001000.00000 60 D14 -0.07179 -0.07179 0.000001000.00000 61 D15 -0.07916 -0.07916 0.000001000.00000 62 D16 -0.05461 -0.05461 0.000001000.00000 63 D17 -0.04145 -0.04145 0.000001000.00000 64 D18 0.11470 0.11470 0.000001000.00000 65 D19 -0.04335 -0.04335 0.000001000.00000 66 D20 -0.03020 -0.03020 0.000001000.00000 67 D21 0.12596 0.12596 0.000001000.00000 68 D22 -0.00948 -0.00948 0.000001000.00000 69 D23 -0.01700 -0.01700 0.000001000.00000 70 D24 -0.00468 -0.00468 0.000001000.00000 71 D25 0.00839 0.00839 0.000001000.00000 72 D26 0.00087 0.00087 0.000001000.00000 73 D27 0.01319 0.01319 0.000001000.00000 74 D28 -0.00642 -0.00642 0.000001000.00000 75 D29 -0.01394 -0.01394 0.000001000.00000 76 D30 -0.00162 -0.00162 0.000001000.00000 77 D31 0.02969 0.02969 0.000001000.00000 78 D32 0.04549 0.04549 0.000001000.00000 79 D33 0.01734 0.01734 0.000001000.00000 80 D34 0.03314 0.03314 0.000001000.00000 81 D35 -0.12834 -0.12834 0.000001000.00000 82 D36 -0.11255 -0.11255 0.000001000.00000 83 D37 0.06684 0.06684 0.000001000.00000 84 D38 0.02925 0.02925 0.000001000.00000 85 D39 0.14512 0.14512 0.000001000.00000 86 D40 0.05208 0.05208 0.000001000.00000 87 D41 0.01449 0.01449 0.000001000.00000 88 D42 0.13036 0.13036 0.000001000.00000 RFO step: Lambda0=2.537258068D-04 Lambda=-7.38187396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07326202 RMS(Int)= 0.00251398 Iteration 2 RMS(Cart)= 0.00343484 RMS(Int)= 0.00046651 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00046644 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67451 -0.04504 0.00000 -0.01334 -0.01343 2.66107 R2 4.50646 0.06634 0.00000 0.12426 0.12383 4.63029 R3 2.06355 -0.01088 0.00000 -0.00933 -0.00933 2.05422 R4 2.06668 -0.01140 0.00000 -0.00982 -0.00982 2.05686 R5 2.64977 -0.07705 0.00000 -0.06703 -0.06705 2.58272 R6 2.05649 -0.03103 0.00000 -0.02080 -0.02080 2.03568 R7 4.87217 0.09159 0.00000 0.16844 0.16887 5.04103 R8 2.06407 -0.01332 0.00000 -0.01150 -0.01150 2.05256 R9 2.06111 -0.01143 0.00000 -0.00945 -0.00945 2.05166 R10 2.66227 -0.07477 0.00000 -0.06865 -0.06875 2.59352 R11 2.06407 -0.01342 0.00000 -0.01167 -0.01167 2.05240 R12 2.06115 -0.01110 0.00000 -0.00908 -0.00908 2.05207 R13 2.69652 -0.06074 0.00000 -0.02654 -0.02639 2.67013 R14 2.05672 -0.03012 0.00000 -0.02030 -0.02030 2.03641 R15 2.06452 -0.01408 0.00000 -0.01269 -0.01269 2.05183 R16 2.06481 -0.01505 0.00000 -0.01371 -0.01371 2.05111 A1 1.50045 0.03632 0.00000 0.05455 0.05359 1.55404 A2 2.16798 -0.01151 0.00000 -0.02112 -0.02141 2.14656 A3 2.17310 -0.01168 0.00000 -0.03173 -0.03087 2.14223 A4 1.81692 0.00639 0.00000 -0.00131 -0.00012 1.81680 A5 1.91273 -0.04432 0.00000 -0.06373 -0.06329 1.84944 A6 1.80996 0.01996 0.00000 0.05087 0.05065 1.86062 A7 2.20887 0.04237 0.00000 0.02394 0.02426 2.23313 A8 2.04054 -0.01843 0.00000 -0.00705 -0.00747 2.03306 A9 2.03313 -0.02457 0.00000 -0.01810 -0.01854 2.01459 A10 1.36610 0.03067 0.00000 0.05296 0.05275 1.41886 A11 2.07945 -0.00596 0.00000 -0.00326 -0.00360 2.07585 A12 2.08854 -0.00454 0.00000 -0.00275 -0.00170 2.08685 A13 1.98919 0.00708 0.00000 -0.00303 -0.00324 1.98594 A14 1.81707 -0.03910 0.00000 -0.04930 -0.04946 1.76760 A15 1.99458 0.01088 0.00000 0.00695 0.00638 2.00096 A16 1.39274 0.03291 0.00000 0.05103 0.05069 1.44342 A17 1.98718 0.00671 0.00000 -0.00159 -0.00191 1.98527 A18 1.81629 -0.04018 0.00000 -0.05074 -0.05072 1.76557 A19 2.08595 -0.00504 0.00000 -0.00230 -0.00233 2.08362 A20 2.07053 -0.00660 0.00000 -0.00347 -0.00273 2.06780 A21 1.99283 0.01131 0.00000 0.00742 0.00686 1.99970 A22 2.19832 0.04887 0.00000 0.03477 0.03416 2.23248 A23 2.05917 -0.02379 0.00000 -0.01970 -0.02003 2.03914 A24 2.02409 -0.02386 0.00000 -0.01220 -0.01254 2.01155 A25 1.40082 0.04126 0.00000 0.07150 0.07066 1.47149 A26 1.87827 -0.04181 0.00000 -0.05588 -0.05588 1.82238 A27 1.77067 0.00822 0.00000 0.00433 0.00516 1.77583 A28 2.10156 -0.00869 0.00000 -0.01455 -0.01334 2.08823 A29 2.11342 -0.00385 0.00000 -0.00637 -0.00723 2.10618 A30 2.00601 0.00890 0.00000 0.01232 0.01180 2.01781 D1 -1.87982 0.05589 0.00000 0.10534 0.10566 -1.77417 D2 1.22141 0.03569 0.00000 0.06753 0.06759 1.28900 D3 2.58251 0.02446 0.00000 0.07175 0.07244 2.65495 D4 -0.59944 0.00426 0.00000 0.03394 0.03437 -0.56508 D5 0.05869 0.02502 0.00000 0.05977 0.05974 0.11843 D6 -3.12327 0.00481 0.00000 0.02196 0.02167 -3.10159 D7 -0.01169 -0.00088 0.00000 -0.00166 -0.00129 -0.01297 D8 2.06475 0.00191 0.00000 0.00337 0.00246 2.06721 D9 -2.10586 -0.00183 0.00000 -0.00443 -0.00492 -2.11078 D10 2.15775 -0.00294 0.00000 -0.00966 -0.00886 2.14890 D11 -2.04899 -0.00015 0.00000 -0.00463 -0.00511 -2.05410 D12 0.06358 -0.00390 0.00000 -0.01243 -0.01249 0.05109 D13 -2.19848 0.00498 0.00000 0.02191 0.02295 -2.17553 D14 -0.12204 0.00777 0.00000 0.02694 0.02670 -0.09534 D15 1.99054 0.00403 0.00000 0.01915 0.01932 2.00985 D16 1.83285 -0.05626 0.00000 -0.10481 -0.10485 1.72800 D17 -2.51198 -0.03223 0.00000 -0.08085 -0.08091 -2.59289 D18 0.09295 -0.02819 0.00000 -0.07684 -0.07678 0.01617 D19 -1.26853 -0.03624 0.00000 -0.06736 -0.06733 -1.33587 D20 0.66983 -0.01221 0.00000 -0.04340 -0.04339 0.62643 D21 -3.00843 -0.00818 0.00000 -0.03939 -0.03926 -3.04770 D22 -0.02090 -0.00231 0.00000 -0.00114 -0.00148 -0.02238 D23 2.03665 0.00571 0.00000 0.01697 0.01705 2.05370 D24 -2.06615 -0.00468 0.00000 -0.01095 -0.01031 -2.07646 D25 -2.06073 -0.00780 0.00000 -0.01842 -0.01884 -2.07957 D26 -0.00318 0.00022 0.00000 -0.00032 -0.00031 -0.00349 D27 2.17720 -0.01016 0.00000 -0.02823 -0.02767 2.14953 D28 2.03808 0.00230 0.00000 0.01025 0.00928 2.04736 D29 -2.18756 0.01032 0.00000 0.02836 0.02781 -2.15975 D30 -0.00717 -0.00007 0.00000 0.00045 0.00045 -0.00672 D31 -1.90422 0.05898 0.00000 0.12130 0.12115 -1.78307 D32 1.30099 0.03597 0.00000 0.06521 0.06501 1.36599 D33 2.42878 0.03373 0.00000 0.09576 0.09576 2.52454 D34 -0.64919 0.01072 0.00000 0.03967 0.03961 -0.60959 D35 -0.14929 0.03080 0.00000 0.09026 0.09013 -0.05916 D36 3.05592 0.00779 0.00000 0.03417 0.03398 3.08990 D37 1.92602 -0.05514 0.00000 -0.11016 -0.11086 1.81516 D38 0.09704 -0.03002 0.00000 -0.08585 -0.08594 0.01110 D39 -2.65424 -0.02100 0.00000 -0.06264 -0.06324 -2.71747 D40 -1.27806 -0.03261 0.00000 -0.05535 -0.05574 -1.33381 D41 -3.10704 -0.00749 0.00000 -0.03104 -0.03082 -3.13786 D42 0.42486 0.00153 0.00000 -0.00783 -0.00812 0.41675 Item Value Threshold Converged? Maximum Force 0.091594 0.000450 NO RMS Force 0.029765 0.000300 NO Maximum Displacement 0.306901 0.001800 NO RMS Displacement 0.073850 0.001200 NO Predicted change in Energy=-1.036157D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978400 -2.097216 1.668428 2 6 0 0.427251 -0.801393 1.661313 3 6 0 0.871599 0.297213 0.980475 4 6 0 -1.069793 -0.453730 -0.687810 5 6 0 -1.219079 -1.470166 0.222211 6 6 0 -0.775175 -2.806998 0.111227 7 1 0 0.719962 1.281301 1.414458 8 1 0 1.745006 0.214100 0.340959 9 1 0 -1.860371 0.282663 -0.798641 10 1 0 0.877464 -2.778724 2.509279 11 1 0 1.923430 -2.337640 1.184875 12 1 0 -0.504283 -0.649044 -1.594039 13 1 0 -0.493998 -0.668167 2.203522 14 1 0 -1.742585 -1.233776 1.133987 15 1 0 -0.236376 -3.121993 -0.777251 16 1 0 -1.260475 -3.599932 0.671432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408180 0.000000 3 C 2.493586 1.366719 0.000000 4 C 3.528172 2.807203 2.667600 0.000000 5 C 2.704376 2.286630 2.840691 1.372431 0.000000 6 C 2.450243 2.805538 3.619886 2.502625 1.412971 7 H 3.397891 2.117601 1.086170 3.260841 3.570981 8 H 2.773453 2.123921 1.085692 3.070416 3.411254 9 H 4.450716 3.529839 3.260234 1.086081 2.127393 10 H 1.087048 2.198084 3.434918 4.406675 3.367269 11 H 1.088443 2.196724 2.844394 4.001931 3.399205 12 H 3.865131 3.389436 3.068643 1.085909 2.117531 13 H 2.120487 1.077237 2.071873 2.955897 2.257109 14 H 2.904292 2.274470 3.033389 2.092861 1.077624 15 H 2.916709 3.431060 4.001021 2.796821 2.166370 16 H 2.874843 3.414689 4.452975 3.432563 2.177020 6 7 8 9 10 6 C 0.000000 7 H 4.544010 0.000000 8 H 3.940954 1.828123 0.000000 9 H 3.398751 3.543050 3.781816 0.000000 10 H 2.912502 4.207998 3.796214 5.273534 0.000000 11 H 2.942020 3.820704 2.693587 5.011733 1.744318 12 H 2.763707 3.778368 3.090070 1.827488 4.825140 13 H 3.005221 2.428322 3.043136 3.432788 2.535517 14 H 2.111148 3.531064 3.858565 2.459372 3.338106 15 H 1.085781 5.010705 4.038042 3.772200 3.487084 16 H 1.085399 5.319836 4.867132 4.194703 2.936469 11 12 13 14 15 11 H 0.000000 12 H 4.058017 0.000000 13 H 3.109460 3.797623 0.000000 14 H 3.828938 3.052446 1.738616 0.000000 15 H 3.021574 2.618089 3.869449 3.080074 0.000000 16 H 3.463272 3.796304 3.395591 2.458675 1.837359 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 1.076371 1.343502 0.165342 2 6 0 1.152974 0.060838 -0.410745 3 6 0 1.459193 -1.120202 0.205125 4 6 0 -1.198080 -1.353639 0.182709 5 6 0 -1.126759 -0.116591 -0.407370 6 6 0 -1.365598 1.143371 0.185875 7 1 0 1.971524 -1.891568 -0.362570 8 1 0 1.664273 -1.131060 1.271216 9 1 0 -1.557942 -2.199795 -0.395298 10 1 0 1.262490 2.256137 -0.395131 11 1 0 1.368884 1.545173 1.194163 12 1 0 -1.413200 -1.408615 1.245677 13 1 0 0.873591 -0.017338 -1.448181 14 1 0 -0.863486 -0.090388 -1.452011 15 1 0 -1.632636 1.200246 1.236768 16 1 0 -1.662106 1.993540 -0.420249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3542746 3.4009368 2.1852096 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 223.1593386808 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998322 0.001605 -0.000308 0.057888 Ang= 6.64 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=4724001. 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) = -231.509792129 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003682485 -0.008973981 -0.017200114 2 6 0.051242903 0.018147164 0.037046149 3 6 0.020111448 -0.018857600 0.018872137 4 6 -0.010334856 -0.034524419 -0.006012613 5 6 -0.052838234 -0.022230489 -0.051862770 6 6 0.026001432 0.027215265 0.014139559 7 1 -0.017230344 -0.004997895 -0.017480732 8 1 -0.006843609 0.000173878 0.003116378 9 1 0.018591887 0.008504256 0.014853601 10 1 -0.019206581 0.008683561 -0.006383509 11 1 -0.009604620 0.013016544 -0.006746332 12 1 -0.002468470 0.002671307 0.006342285 13 1 0.017742678 0.003395070 0.016927966 14 1 -0.014968593 -0.006585067 -0.014156455 15 1 -0.004192730 0.003757141 0.007014988 16 1 0.007680175 0.010605264 0.001529463 ------------------------------------------------------------------- Cartesian Forces: Max 0.052838234 RMS 0.019506872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036247603 RMS 0.012684763 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 --- -0.10968 0.00659 0.01465 0.01760 0.01827 Eigenvalues --- 0.02318 0.03198 0.04299 0.04901 0.05059 Eigenvalues --- 0.05191 0.05424 0.06040 0.06462 0.07234 Eigenvalues --- 0.07456 0.07641 0.07903 0.08200 0.08621 Eigenvalues --- 0.08766 0.10427 0.12167 0.15596 0.15994 Eigenvalues --- 0.16418 0.17838 0.31649 0.34315 0.34341 Eigenvalues --- 0.34342 0.34421 0.34440 0.34526 0.34535 Eigenvalues --- 0.34536 0.34598 0.37196 0.38573 0.39934 Eigenvalues --- 0.41454 0.513211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D3 A1 1 0.61214 -0.52119 -0.21604 -0.19604 0.14632 A6 D39 D42 D21 A10 1 -0.13689 0.13002 0.12774 0.11709 -0.10865 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03877 0.03877 0.01994 -0.10968 2 R2 -0.52119 -0.52119 0.00167 0.00659 3 R3 0.00080 0.00080 -0.01962 0.01465 4 R4 0.00069 0.00069 -0.00083 0.01760 5 R5 -0.07439 -0.07439 -0.00182 0.01827 6 R6 -0.00647 -0.00647 0.01452 0.02318 7 R7 0.61214 0.61214 0.00329 0.03198 8 R8 -0.00670 -0.00670 0.00118 0.04299 9 R9 -0.00614 -0.00614 -0.00891 0.04901 10 R10 -0.06670 -0.06670 0.00626 0.05059 11 R11 -0.00674 -0.00674 0.00668 0.05191 12 R12 -0.00604 -0.00604 0.00090 0.05424 13 R13 0.05129 0.05129 0.00153 0.06040 14 R14 -0.00630 -0.00630 0.00251 0.06462 15 R15 -0.00060 -0.00060 -0.00089 0.07234 16 R16 0.00018 0.00018 0.00299 0.07456 17 A1 0.14632 0.14632 -0.00112 0.07641 18 A2 0.00523 0.00523 -0.00295 0.07903 19 A3 0.02180 0.02180 0.00344 0.08200 20 A4 0.05342 0.05342 -0.00091 0.08621 21 A5 0.00401 0.00401 0.00452 0.08766 22 A6 -0.13689 -0.13689 -0.00056 0.10427 23 A7 0.01598 0.01598 -0.00123 0.12167 24 A8 -0.01577 -0.01577 0.01446 0.15596 25 A9 -0.00142 -0.00142 -0.00039 0.15994 26 A10 -0.10865 -0.10865 0.01141 0.16418 27 A11 0.02699 0.02699 0.00046 0.17838 28 A12 0.01318 0.01318 0.00863 0.31649 29 A13 0.06547 0.06547 -0.00857 0.34315 30 A14 -0.10020 -0.10020 -0.00098 0.34341 31 A15 0.03202 0.03202 -0.00003 0.34342 32 A16 -0.09409 -0.09409 -0.00517 0.34421 33 A17 0.05830 0.05830 -0.00053 0.34440 34 A18 -0.10124 -0.10124 -0.00471 0.34526 35 A19 0.03043 0.03043 -0.00096 0.34535 36 A20 0.00668 0.00668 -0.00004 0.34536 37 A21 0.03389 0.03389 -0.00001 0.34598 38 A22 0.01621 0.01621 -0.00351 0.37196 39 A23 0.00362 0.00362 0.00541 0.38573 40 A24 -0.01984 -0.01984 0.00408 0.39934 41 A25 0.09422 0.09422 -0.00749 0.41454 42 A26 -0.01839 -0.01839 -0.04410 0.51321 43 A27 0.02940 0.02940 0.000001000.00000 44 A28 -0.00791 -0.00791 0.000001000.00000 45 A29 -0.02067 -0.02067 0.000001000.00000 46 A30 -0.01376 -0.01376 0.000001000.00000 47 D1 -0.03259 -0.03259 0.000001000.00000 48 D2 -0.05259 -0.05259 0.000001000.00000 49 D3 -0.19604 -0.19604 0.000001000.00000 50 D4 -0.21604 -0.21604 0.000001000.00000 51 D5 0.07488 0.07488 0.000001000.00000 52 D6 0.05488 0.05488 0.000001000.00000 53 D7 -0.00535 -0.00535 0.000001000.00000 54 D8 0.00843 0.00843 0.000001000.00000 55 D9 -0.00161 -0.00161 0.000001000.00000 56 D10 0.05062 0.05062 0.000001000.00000 57 D11 0.06440 0.06440 0.000001000.00000 58 D12 0.05436 0.05436 0.000001000.00000 59 D13 -0.07781 -0.07781 0.000001000.00000 60 D14 -0.06402 -0.06402 0.000001000.00000 61 D15 -0.07407 -0.07407 0.000001000.00000 62 D16 -0.07961 -0.07961 0.000001000.00000 63 D17 -0.06113 -0.06113 0.000001000.00000 64 D18 0.09671 0.09671 0.000001000.00000 65 D19 -0.05923 -0.05923 0.000001000.00000 66 D20 -0.04075 -0.04075 0.000001000.00000 67 D21 0.11709 0.11709 0.000001000.00000 68 D22 -0.00966 -0.00966 0.000001000.00000 69 D23 -0.01127 -0.01127 0.000001000.00000 70 D24 -0.00600 -0.00600 0.000001000.00000 71 D25 0.00226 0.00226 0.000001000.00000 72 D26 0.00065 0.00065 0.000001000.00000 73 D27 0.00592 0.00592 0.000001000.00000 74 D28 -0.00521 -0.00521 0.000001000.00000 75 D29 -0.00682 -0.00682 0.000001000.00000 76 D30 -0.00155 -0.00155 0.000001000.00000 77 D31 0.05795 0.05795 0.000001000.00000 78 D32 0.06034 0.06034 0.000001000.00000 79 D33 0.04016 0.04016 0.000001000.00000 80 D34 0.04255 0.04255 0.000001000.00000 81 D35 -0.10740 -0.10740 0.000001000.00000 82 D36 -0.10502 -0.10502 0.000001000.00000 83 D37 0.04087 0.04087 0.000001000.00000 84 D38 0.00941 0.00941 0.000001000.00000 85 D39 0.13002 0.13002 0.000001000.00000 86 D40 0.03860 0.03860 0.000001000.00000 87 D41 0.00714 0.00714 0.000001000.00000 88 D42 0.12774 0.12774 0.000001000.00000 RFO step: Lambda0=3.510973723D-03 Lambda=-2.39710426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.06983555 RMS(Int)= 0.00438961 Iteration 2 RMS(Cart)= 0.00436623 RMS(Int)= 0.00126926 Iteration 3 RMS(Cart)= 0.00002809 RMS(Int)= 0.00126912 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00126912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66107 -0.02638 0.00000 -0.01666 -0.01657 2.64450 R2 4.63029 0.00800 0.00000 -0.07833 -0.07827 4.55202 R3 2.05422 -0.00860 0.00000 -0.01340 -0.01340 2.04082 R4 2.05686 -0.00822 0.00000 -0.01211 -0.01211 2.04475 R5 2.58272 -0.02799 0.00000 -0.00685 -0.00748 2.57525 R6 2.03568 -0.00623 0.00000 0.01325 0.01325 2.04894 R7 5.04103 0.03625 0.00000 -0.10854 -0.10859 4.93244 R8 2.05256 -0.00911 0.00000 -0.01172 -0.01172 2.04085 R9 2.05166 -0.00735 0.00000 -0.00848 -0.00848 2.04319 R10 2.59352 -0.03141 0.00000 -0.01965 -0.01902 2.57450 R11 2.05240 -0.00928 0.00000 -0.01214 -0.01214 2.04025 R12 2.05207 -0.00706 0.00000 -0.00793 -0.00793 2.04414 R13 2.67013 -0.03100 0.00000 -0.01940 -0.01949 2.65063 R14 2.03641 -0.00615 0.00000 0.01252 0.01252 2.04893 R15 2.05183 -0.00891 0.00000 -0.01211 -0.01211 2.03971 R16 2.05111 -0.01039 0.00000 -0.01535 -0.01535 2.03575 A1 1.55404 0.01364 0.00000 0.01314 0.01654 1.57059 A2 2.14656 -0.00667 0.00000 -0.03277 -0.03437 2.11219 A3 2.14223 -0.00552 0.00000 -0.04216 -0.04277 2.09947 A4 1.81680 0.00031 0.00000 -0.06298 -0.06511 1.75169 A5 1.84944 -0.01835 0.00000 -0.04043 -0.04228 1.80716 A6 1.86062 0.01294 0.00000 0.11556 0.11562 1.97624 A7 2.23313 0.00396 0.00000 -0.06349 -0.06397 2.16916 A8 2.03306 -0.00468 0.00000 0.01682 0.01664 2.04971 A9 2.01459 0.00000 0.00000 0.04352 0.04313 2.05772 A10 1.41886 0.01043 0.00000 0.05346 0.05614 1.47500 A11 2.07585 0.00048 0.00000 0.02353 0.02503 2.10088 A12 2.08685 -0.00121 0.00000 0.00580 0.00466 2.09150 A13 1.98594 -0.00313 0.00000 -0.10306 -0.10558 1.88037 A14 1.76760 -0.01661 0.00000 0.00308 0.00234 1.76994 A15 2.00096 0.00543 0.00000 -0.00212 -0.00439 1.99657 A16 1.44342 0.00955 0.00000 0.03607 0.04073 1.48415 A17 1.98527 -0.00258 0.00000 -0.09978 -0.10211 1.88316 A18 1.76557 -0.01682 0.00000 0.00377 0.00174 1.76731 A19 2.08362 0.00061 0.00000 0.01864 0.01817 2.10179 A20 2.06780 -0.00075 0.00000 0.01833 0.01732 2.08512 A21 1.99970 0.00532 0.00000 -0.00042 -0.00232 1.99737 A22 2.23248 0.00570 0.00000 -0.06154 -0.06362 2.16886 A23 2.03914 -0.00289 0.00000 0.02495 0.02415 2.06329 A24 2.01155 -0.00273 0.00000 0.03715 0.03627 2.04782 A25 1.47149 0.01800 0.00000 0.06209 0.06606 1.53755 A26 1.82238 -0.01721 0.00000 -0.02354 -0.02425 1.79814 A27 1.77583 0.00072 0.00000 -0.04475 -0.04711 1.72872 A28 2.08823 -0.00299 0.00000 -0.00481 -0.00551 2.08271 A29 2.10618 -0.00237 0.00000 -0.00526 -0.00441 2.10178 A30 2.01781 0.00444 0.00000 0.01201 0.01148 2.02929 D1 -1.77417 0.02468 0.00000 0.09127 0.09058 -1.68359 D2 1.28900 0.01276 0.00000 0.04241 0.04290 1.33190 D3 2.65495 0.01630 0.00000 0.16392 0.16248 2.81743 D4 -0.56508 0.00438 0.00000 0.11507 0.11481 -0.45027 D5 0.11843 0.01064 0.00000 0.04309 0.04328 0.16171 D6 -3.10159 -0.00127 0.00000 -0.00576 -0.00440 -3.10599 D7 -0.01297 0.00016 0.00000 0.00492 0.00551 -0.00746 D8 2.06721 0.00086 0.00000 0.01409 0.01438 2.08159 D9 -2.11078 -0.00071 0.00000 -0.00078 -0.00005 -2.11083 D10 2.14890 -0.00277 0.00000 -0.03472 -0.03421 2.11469 D11 -2.05410 -0.00207 0.00000 -0.02556 -0.02533 -2.07944 D12 0.05109 -0.00364 0.00000 -0.04043 -0.03977 0.01133 D13 -2.17553 0.00459 0.00000 0.05195 0.05187 -2.12366 D14 -0.09534 0.00529 0.00000 0.06111 0.06074 -0.03460 D15 2.00985 0.00372 0.00000 0.04624 0.04631 2.05616 D16 1.72800 -0.02644 0.00000 -0.08615 -0.08457 1.64343 D17 -2.59289 -0.02442 0.00000 -0.17402 -0.17303 -2.76591 D18 0.01617 -0.01315 0.00000 -0.11875 -0.11842 -0.10225 D19 -1.33587 -0.01445 0.00000 -0.03678 -0.03565 -1.37152 D20 0.62643 -0.01243 0.00000 -0.12466 -0.12411 0.50232 D21 -3.04770 -0.00116 0.00000 -0.06938 -0.06950 -3.11720 D22 -0.02238 -0.00011 0.00000 0.01322 0.01307 -0.00931 D23 2.05370 0.00444 0.00000 0.03956 0.03843 2.09213 D24 -2.07646 -0.00152 0.00000 -0.01093 -0.01138 -2.08784 D25 -2.07957 -0.00480 0.00000 -0.02869 -0.02708 -2.10665 D26 -0.00349 -0.00025 0.00000 -0.00235 -0.00172 -0.00521 D27 2.14953 -0.00621 0.00000 -0.05285 -0.05153 2.09800 D28 2.04736 0.00125 0.00000 0.02662 0.02675 2.07411 D29 -2.15975 0.00579 0.00000 0.05296 0.05211 -2.10763 D30 -0.00672 -0.00017 0.00000 0.00247 0.00230 -0.00442 D31 -1.78307 0.02826 0.00000 0.12088 0.11945 -1.66362 D32 1.36599 0.01437 0.00000 0.02350 0.02335 1.38935 D33 2.52454 0.02584 0.00000 0.21382 0.21250 2.73704 D34 -0.60959 0.01196 0.00000 0.11645 0.11640 -0.49319 D35 -0.05916 0.01419 0.00000 0.14341 0.14329 0.08413 D36 3.08990 0.00030 0.00000 0.04604 0.04719 3.13709 D37 1.81516 -0.02448 0.00000 -0.11497 -0.11330 1.70185 D38 0.01110 -0.01468 0.00000 -0.12257 -0.12240 -0.11130 D39 -2.71747 -0.01313 0.00000 -0.13073 -0.12939 -2.84686 D40 -1.33381 -0.01078 0.00000 -0.01894 -0.01803 -1.35183 D41 -3.13786 -0.00098 0.00000 -0.02653 -0.02712 3.11820 D42 0.41675 0.00057 0.00000 -0.03470 -0.03411 0.38264 Item Value Threshold Converged? Maximum Force 0.036248 0.000450 NO RMS Force 0.012685 0.000300 NO Maximum Displacement 0.246394 0.001800 NO RMS Displacement 0.071563 0.001200 NO Predicted change in Energy=-3.159248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983247 -2.093117 1.656077 2 6 0 0.427874 -0.810096 1.717463 3 6 0 0.851521 0.246400 0.968155 4 6 0 -1.044275 -0.479163 -0.672675 5 6 0 -1.279655 -1.474721 0.227052 6 6 0 -0.751144 -2.770194 0.127713 7 1 0 0.643896 1.258044 1.284072 8 1 0 1.726959 0.144942 0.341798 9 1 0 -1.734169 0.345811 -0.768167 10 1 0 0.828665 -2.805192 2.453172 11 1 0 1.894235 -2.267393 1.098831 12 1 0 -0.477371 -0.694501 -1.568416 13 1 0 -0.466683 -0.681009 2.316381 14 1 0 -1.846421 -1.235400 1.119854 15 1 0 -0.200027 -3.049975 -0.757178 16 1 0 -1.175675 -3.577937 0.700292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399411 0.000000 3 C 2.442116 1.362763 0.000000 4 C 3.484075 2.826570 2.610136 0.000000 5 C 2.746862 2.361929 2.837852 1.362368 0.000000 6 C 2.408826 2.785565 3.517772 2.444457 1.402655 7 H 3.388780 2.124076 1.079970 3.113948 3.505046 8 H 2.699879 2.119475 1.081207 3.016355 3.417046 9 H 4.382885 3.491262 3.116167 1.079655 2.124001 10 H 1.079957 2.163865 3.393820 4.323104 3.342271 11 H 1.082033 2.157924 2.724607 3.869217 3.385544 12 H 3.806164 3.410254 3.014207 1.081712 2.115681 13 H 2.128931 1.084250 2.101301 3.051035 2.378276 14 H 3.005035 2.389652 3.081823 2.104398 1.084248 15 H 2.852983 3.396346 3.866344 2.707206 2.148425 16 H 2.789114 3.356628 4.336684 3.391858 2.158306 6 7 8 9 10 6 C 0.000000 7 H 4.417013 0.000000 8 H 3.832081 1.816564 0.000000 9 H 3.387982 3.270940 3.640299 0.000000 10 H 2.811544 4.232118 3.737395 5.184010 0.000000 11 H 2.862501 3.745179 2.533858 4.845599 1.805244 12 H 2.694496 3.634056 3.035235 1.817193 4.725877 13 H 3.039059 2.461499 3.064839 3.489315 2.491745 14 H 2.130626 3.527876 3.908933 2.465249 3.376102 15 H 1.079370 4.841274 3.889539 3.726268 3.380010 16 H 1.077275 5.199842 4.734304 4.226593 2.772562 11 12 13 14 15 11 H 0.000000 12 H 3.900347 0.000000 13 H 3.094023 3.884835 0.000000 14 H 3.880458 3.064908 1.908587 0.000000 15 H 2.905708 2.506648 3.889713 3.086509 0.000000 16 H 3.361653 3.734818 3.392138 2.472531 1.831625 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 1.153483 1.259645 0.186131 2 6 0 1.185711 0.010647 -0.444200 3 6 0 1.348939 -1.174535 0.208352 4 6 0 -1.259989 -1.253086 0.196916 5 6 0 -1.175339 -0.053763 -0.443791 6 6 0 -1.254350 1.191364 0.197191 7 1 0 1.706630 -2.044909 -0.321595 8 1 0 1.558451 -1.180157 1.269050 9 1 0 -1.562890 -2.139520 -0.339871 10 1 0 1.319499 2.169164 -0.372008 11 1 0 1.409239 1.349057 1.233694 12 1 0 -1.475239 -1.276198 1.256744 13 1 0 0.953841 -0.020852 -1.502898 14 1 0 -0.954455 -0.054087 -1.505301 15 1 0 -1.494004 1.230368 1.248897 16 1 0 -1.451800 2.085503 -0.370305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393494 3.4342103 2.2456112 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 224.5639724877 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 -0.001819 -0.000609 0.030679 Ang= -3.52 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=4724127. 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) = -231.544816952 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018053225 -0.006538526 -0.016702626 2 6 0.042644913 0.015864906 0.025913646 3 6 0.010101259 -0.007701585 0.017646895 4 6 -0.013011677 -0.017094969 -0.004131788 5 6 -0.035888174 -0.016735864 -0.041390694 6 6 0.020870376 0.019909849 0.021210263 7 1 -0.013306828 -0.004338255 -0.011553362 8 1 -0.005693464 -0.001352029 0.000191719 9 1 0.013044154 0.006070835 0.011533921 10 1 -0.007376896 0.003512156 -0.005312086 11 1 -0.006199361 0.004230983 -0.000329970 12 1 0.000507806 0.001593066 0.005743915 13 1 0.016770541 0.002568443 0.006376792 14 1 -0.006338325 -0.005983146 -0.014454957 15 1 -0.001935847 0.001516175 0.003958640 16 1 0.003864748 0.004477960 0.001299692 ------------------------------------------------------------------- Cartesian Forces: Max 0.042644913 RMS 0.014766679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024877005 RMS 0.009368823 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.10888 0.00590 0.01128 0.01640 0.01856 Eigenvalues --- 0.02105 0.03275 0.03895 0.04402 0.05380 Eigenvalues --- 0.05506 0.05759 0.06159 0.07020 0.07163 Eigenvalues --- 0.07503 0.07847 0.07869 0.08163 0.08322 Eigenvalues --- 0.08857 0.10190 0.12364 0.15589 0.15933 Eigenvalues --- 0.16463 0.17560 0.31425 0.34321 0.34341 Eigenvalues --- 0.34342 0.34436 0.34439 0.34523 0.34535 Eigenvalues --- 0.34536 0.34598 0.37132 0.38581 0.40015 Eigenvalues --- 0.41353 0.505651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 A1 D3 1 0.59885 -0.55208 -0.22409 0.16997 -0.14981 D16 A6 A25 D42 D17 1 -0.13622 -0.12480 0.12373 0.12336 -0.12009 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03551 0.03551 0.03113 -0.10888 2 R2 -0.55208 -0.55208 -0.00113 0.00590 3 R3 -0.00218 -0.00218 -0.01423 0.01128 4 R4 -0.00199 -0.00199 -0.00939 0.01640 5 R5 -0.07077 -0.07077 -0.00373 0.01856 6 R6 -0.00334 -0.00334 0.00301 0.02105 7 R7 0.59885 0.59885 0.00289 0.03275 8 R8 -0.00950 -0.00950 -0.00944 0.03895 9 R9 -0.00818 -0.00818 -0.00070 0.04402 10 R10 -0.07839 -0.07839 -0.00403 0.05380 11 R11 -0.00963 -0.00963 -0.00199 0.05506 12 R12 -0.00796 -0.00796 -0.00012 0.05759 13 R13 0.04938 0.04938 0.00080 0.06159 14 R14 -0.00334 -0.00334 0.00126 0.07020 15 R15 -0.00329 -0.00329 -0.00075 0.07163 16 R16 -0.00322 -0.00322 0.00148 0.07503 17 A1 0.16997 0.16997 0.00050 0.07847 18 A2 0.01063 0.01063 0.00280 0.07869 19 A3 0.01620 0.01620 -0.00052 0.08163 20 A4 0.05057 0.05057 0.00042 0.08322 21 A5 -0.00288 -0.00288 -0.00103 0.08857 22 A6 -0.12480 -0.12480 -0.00080 0.10190 23 A7 -0.00205 -0.00205 0.00079 0.12364 24 A8 -0.01766 -0.01766 0.00853 0.15589 25 A9 0.01183 0.01183 -0.00058 0.15933 26 A10 -0.08534 -0.08534 0.00862 0.16463 27 A11 0.01818 0.01818 0.00064 0.17560 28 A12 0.01347 0.01347 0.00774 0.31425 29 A13 0.05548 0.05548 -0.00442 0.34321 30 A14 -0.04912 -0.04912 0.00020 0.34341 31 A15 0.00505 0.00505 -0.00005 0.34342 32 A16 -0.06632 -0.06632 -0.00249 0.34436 33 A17 0.05259 0.05259 -0.00010 0.34439 34 A18 0.01554 0.01554 -0.00303 0.34523 35 A19 0.01904 0.01904 -0.00040 0.34535 36 A20 -0.00347 -0.00347 0.00011 0.34536 37 A21 -0.01575 -0.01575 -0.00001 0.34598 38 A22 -0.00088 -0.00088 -0.00811 0.37132 39 A23 0.00981 0.00981 -0.00361 0.38581 40 A24 -0.01066 -0.01066 0.00233 0.40015 41 A25 0.12373 0.12373 -0.00289 0.41353 42 A26 -0.03906 -0.03906 -0.03007 0.50565 43 A27 0.02760 0.02760 0.000001000.00000 44 A28 -0.00750 -0.00750 0.000001000.00000 45 A29 -0.02627 -0.02627 0.000001000.00000 46 A30 -0.01125 -0.01125 0.000001000.00000 47 D1 0.01545 0.01545 0.000001000.00000 48 D2 -0.05882 -0.05882 0.000001000.00000 49 D3 -0.14981 -0.14981 0.000001000.00000 50 D4 -0.22409 -0.22409 0.000001000.00000 51 D5 0.11788 0.11788 0.000001000.00000 52 D6 0.04361 0.04361 0.000001000.00000 53 D7 -0.00922 -0.00922 0.000001000.00000 54 D8 0.00999 0.00999 0.000001000.00000 55 D9 -0.00455 -0.00455 0.000001000.00000 56 D10 0.04380 0.04380 0.000001000.00000 57 D11 0.06301 0.06301 0.000001000.00000 58 D12 0.04847 0.04847 0.000001000.00000 59 D13 -0.07350 -0.07350 0.000001000.00000 60 D14 -0.05429 -0.05429 0.000001000.00000 61 D15 -0.06883 -0.06883 0.000001000.00000 62 D16 -0.13622 -0.13622 0.000001000.00000 63 D17 -0.12009 -0.12009 0.000001000.00000 64 D18 -0.03139 -0.03139 0.000001000.00000 65 D19 -0.05966 -0.05966 0.000001000.00000 66 D20 -0.04353 -0.04353 0.000001000.00000 67 D21 0.04517 0.04517 0.000001000.00000 68 D22 -0.01112 -0.01112 0.000001000.00000 69 D23 -0.00783 -0.00783 0.000001000.00000 70 D24 0.00415 0.00415 0.000001000.00000 71 D25 -0.00760 -0.00760 0.000001000.00000 72 D26 -0.00431 -0.00431 0.000001000.00000 73 D27 0.00767 0.00767 0.000001000.00000 74 D28 -0.01269 -0.01269 0.000001000.00000 75 D29 -0.00940 -0.00940 0.000001000.00000 76 D30 0.00258 0.00258 0.000001000.00000 77 D31 0.11760 0.11760 0.000001000.00000 78 D32 0.09332 0.09332 0.000001000.00000 79 D33 0.09360 0.09360 0.000001000.00000 80 D34 0.06931 0.06931 0.000001000.00000 81 D35 0.09837 0.09837 0.000001000.00000 82 D36 0.07408 0.07408 0.000001000.00000 83 D37 -0.00314 -0.00314 0.000001000.00000 84 D38 -0.02797 -0.02797 0.000001000.00000 85 D39 0.10022 0.10022 0.000001000.00000 86 D40 0.02000 0.02000 0.000001000.00000 87 D41 -0.00483 -0.00483 0.000001000.00000 88 D42 0.12336 0.12336 0.000001000.00000 RFO step: Lambda0=8.274376272D-03 Lambda=-1.61383811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.05462972 RMS(Int)= 0.00423976 Iteration 2 RMS(Cart)= 0.00570122 RMS(Int)= 0.00071336 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00071332 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64450 -0.01334 0.00000 -0.00549 -0.00543 2.63908 R2 4.55202 0.00078 0.00000 0.00830 0.00827 4.56029 R3 2.04082 -0.00518 0.00000 -0.00649 -0.00649 2.03434 R4 2.04475 -0.00573 0.00000 -0.00791 -0.00791 2.03683 R5 2.57525 -0.01882 0.00000 0.00649 0.00638 2.58163 R6 2.04894 -0.01001 0.00000 -0.00612 -0.00612 2.04282 R7 4.93244 0.02488 0.00000 -0.23676 -0.23673 4.69571 R8 2.04085 -0.00489 0.00000 -0.00226 -0.00226 2.03859 R9 2.04319 -0.00459 0.00000 -0.00285 -0.00285 2.04033 R10 2.57450 -0.01780 0.00000 0.00858 0.00869 2.58319 R11 2.04025 -0.00472 0.00000 -0.00173 -0.00173 2.03853 R12 2.04414 -0.00481 0.00000 -0.00366 -0.00366 2.04048 R13 2.65063 -0.01657 0.00000 -0.00968 -0.00974 2.64089 R14 2.04893 -0.00991 0.00000 -0.00651 -0.00651 2.04243 R15 2.03971 -0.00463 0.00000 -0.00342 -0.00342 2.03629 R16 2.03575 -0.00419 0.00000 -0.00158 -0.00158 2.03418 A1 1.57059 0.01283 0.00000 -0.00150 -0.00019 1.57040 A2 2.11219 -0.00270 0.00000 -0.00780 -0.00889 2.10330 A3 2.09947 -0.00258 0.00000 -0.01561 -0.01644 2.08303 A4 1.75169 0.00107 0.00000 -0.04673 -0.04738 1.70431 A5 1.80716 -0.01463 0.00000 -0.03533 -0.03631 1.77085 A6 1.97624 0.00511 0.00000 0.05927 0.05825 2.03449 A7 2.16916 0.00757 0.00000 -0.02077 -0.02118 2.14797 A8 2.04971 -0.00485 0.00000 0.00795 0.00749 2.05720 A9 2.05772 -0.00380 0.00000 0.00663 0.00603 2.06375 A10 1.47500 0.00974 0.00000 0.07055 0.07131 1.54631 A11 2.10088 0.00018 0.00000 0.00810 0.00978 2.11066 A12 2.09150 -0.00129 0.00000 -0.00561 -0.00585 2.08566 A13 1.88037 -0.00244 0.00000 -0.07546 -0.07677 1.80359 A14 1.76994 -0.01532 0.00000 -0.01411 -0.01422 1.75571 A15 1.99657 0.00452 0.00000 0.00617 0.00459 2.00116 A16 1.48415 0.00872 0.00000 0.05723 0.05841 1.54256 A17 1.88316 -0.00206 0.00000 -0.07440 -0.07564 1.80752 A18 1.76731 -0.01523 0.00000 -0.02920 -0.02995 1.73736 A19 2.10179 0.00035 0.00000 0.00587 0.00688 2.10866 A20 2.08512 -0.00087 0.00000 0.00591 0.00611 2.09123 A21 1.99737 0.00429 0.00000 0.01029 0.00789 2.00526 A22 2.16886 0.00812 0.00000 -0.02640 -0.02761 2.14125 A23 2.06329 -0.00410 0.00000 0.00630 0.00531 2.06860 A24 2.04782 -0.00486 0.00000 0.01379 0.01282 2.06064 A25 1.53755 0.01521 0.00000 0.03198 0.03337 1.57092 A26 1.79814 -0.01451 0.00000 -0.02157 -0.02207 1.77607 A27 1.72872 0.00129 0.00000 -0.03089 -0.03159 1.69713 A28 2.08271 -0.00202 0.00000 -0.00615 -0.00627 2.07645 A29 2.10178 -0.00135 0.00000 0.00892 0.00919 2.11097 A30 2.02929 0.00241 0.00000 0.00530 0.00480 2.03410 D1 -1.68359 0.02001 0.00000 0.08486 0.08492 -1.59867 D2 1.33190 0.00936 0.00000 0.02664 0.02695 1.35886 D3 2.81743 0.01122 0.00000 0.14164 0.14140 2.95883 D4 -0.45027 0.00057 0.00000 0.08342 0.08343 -0.36683 D5 0.16171 0.01026 0.00000 0.04005 0.04020 0.20191 D6 -3.10599 -0.00039 0.00000 -0.01817 -0.01777 -3.12376 D7 -0.00746 0.00009 0.00000 0.00355 0.00366 -0.00381 D8 2.08159 0.00041 0.00000 0.00309 0.00299 2.08458 D9 -2.11083 -0.00113 0.00000 -0.00908 -0.00879 -2.11962 D10 2.11469 0.00019 0.00000 -0.01000 -0.00996 2.10473 D11 -2.07944 0.00052 0.00000 -0.01045 -0.01063 -2.09007 D12 0.01133 -0.00102 0.00000 -0.02263 -0.02241 -0.01108 D13 -2.12366 0.00128 0.00000 0.02534 0.02543 -2.09823 D14 -0.03460 0.00161 0.00000 0.02489 0.02477 -0.00984 D15 2.05616 0.00007 0.00000 0.01272 0.01299 2.06915 D16 1.64343 -0.02188 0.00000 -0.05779 -0.05716 1.58627 D17 -2.76591 -0.01901 0.00000 -0.10361 -0.10302 -2.86893 D18 -0.10225 -0.00972 0.00000 -0.08139 -0.08104 -0.18329 D19 -1.37152 -0.01113 0.00000 0.00060 0.00092 -1.37060 D20 0.50232 -0.00826 0.00000 -0.04522 -0.04494 0.45738 D21 -3.11720 0.00103 0.00000 -0.02300 -0.02296 -3.14016 D22 -0.00931 0.00005 0.00000 0.01242 0.01214 0.00282 D23 2.09213 0.00306 0.00000 0.03052 0.02881 2.12094 D24 -2.08784 -0.00045 0.00000 -0.00355 -0.00337 -2.09121 D25 -2.10665 -0.00301 0.00000 -0.01263 -0.01124 -2.11789 D26 -0.00521 -0.00001 0.00000 0.00548 0.00543 0.00022 D27 2.09800 -0.00351 0.00000 -0.02859 -0.02674 2.07126 D28 2.07411 0.00041 0.00000 0.01917 0.01910 2.09321 D29 -2.10763 0.00341 0.00000 0.03727 0.03577 -2.07187 D30 -0.00442 -0.00009 0.00000 0.00321 0.00359 -0.00083 D31 -1.66362 0.02273 0.00000 0.07463 0.07391 -1.58971 D32 1.38935 0.01109 0.00000 -0.01125 -0.01148 1.37786 D33 2.73704 0.01996 0.00000 0.12694 0.12642 2.86345 D34 -0.49319 0.00832 0.00000 0.04105 0.04102 -0.45216 D35 0.08413 0.01010 0.00000 0.07313 0.07285 0.15698 D36 3.13709 -0.00154 0.00000 -0.01276 -0.01254 3.12455 D37 1.70185 -0.02013 0.00000 -0.09601 -0.09598 1.60587 D38 -0.11130 -0.01188 0.00000 -0.08877 -0.08885 -0.20015 D39 -2.84686 -0.00975 0.00000 -0.11246 -0.11214 -2.95900 D40 -1.35183 -0.00861 0.00000 -0.01050 -0.01062 -1.36245 D41 3.11820 -0.00036 0.00000 -0.00325 -0.00349 3.11471 D42 0.38264 0.00177 0.00000 -0.02695 -0.02678 0.35586 Item Value Threshold Converged? Maximum Force 0.024877 0.000450 NO RMS Force 0.009369 0.000300 NO Maximum Displacement 0.216979 0.001800 NO RMS Displacement 0.058413 0.001200 NO Predicted change in Energy=-1.667928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996449 -2.092955 1.662446 2 6 0 0.435888 -0.816692 1.747557 3 6 0 0.801545 0.214193 0.929082 4 6 0 -0.998986 -0.473104 -0.639435 5 6 0 -1.315093 -1.482252 0.226761 6 6 0 -0.751444 -2.757906 0.137236 7 1 0 0.544278 1.233257 1.172134 8 1 0 1.668765 0.107558 0.294805 9 1 0 -1.619349 0.406303 -0.713431 10 1 0 0.805543 -2.825873 2.427490 11 1 0 1.876479 -2.244236 1.058781 12 1 0 -0.403010 -0.683869 -1.514822 13 1 0 -0.436446 -0.688610 2.373031 14 1 0 -1.899164 -1.244855 1.104624 15 1 0 -0.187341 -3.018679 -0.743060 16 1 0 -1.137138 -3.575781 0.721225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396539 0.000000 3 C 2.428734 1.366138 0.000000 4 C 3.450267 2.806181 2.484862 0.000000 5 C 2.788796 2.412825 2.802024 1.366967 0.000000 6 C 2.413204 2.787687 3.445601 2.425864 1.397501 7 H 3.392426 2.131937 1.078773 2.928330 3.424176 8 H 2.676698 2.117714 1.079698 2.885631 3.381646 9 H 4.328220 3.431644 2.931806 1.078741 2.131472 10 H 1.076524 2.153081 3.389284 4.265897 3.338506 11 H 1.077845 2.141867 2.686295 3.780098 3.385116 12 H 3.746871 3.371129 2.868821 1.079773 2.121891 13 H 2.128451 1.081013 2.105390 3.072108 2.451197 14 H 3.068390 2.459503 3.074649 2.108949 1.080805 15 H 2.836333 3.382356 3.771660 2.673847 2.138454 16 H 2.763488 3.337715 4.262113 3.390736 2.158479 6 7 8 9 10 6 C 0.000000 7 H 4.321955 0.000000 8 H 3.754081 1.816969 0.000000 9 H 3.389560 2.986719 3.452171 0.000000 10 H 2.770215 4.256843 3.728071 5.117856 0.000000 11 H 2.831798 3.725663 2.481479 4.731480 1.832640 12 H 2.674384 3.434015 2.862404 1.819391 4.646569 13 H 3.062676 2.469322 3.063465 3.482003 2.472528 14 H 2.131296 3.480806 3.900634 2.471831 3.400739 15 H 1.077560 4.720402 3.780959 3.712416 3.327969 16 H 1.076440 5.114424 4.649937 4.260019 2.692158 11 12 13 14 15 11 H 0.000000 12 H 3.775479 0.000000 13 H 3.081695 3.888000 0.000000 14 H 3.905937 3.068335 2.014400 0.000000 15 H 2.847059 2.468495 3.898884 3.080702 0.000000 16 H 3.311924 3.728539 3.399292 2.482115 1.832104 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 1.214256 1.212694 0.198781 2 6 0 1.207138 -0.020129 -0.457281 3 6 0 1.233412 -1.215961 0.202739 4 6 0 -1.251403 -1.200778 0.203245 5 6 0 -1.205647 -0.006648 -0.460501 6 6 0 -1.198918 1.224517 0.200708 7 1 0 1.476598 -2.130221 -0.315663 8 1 0 1.432044 -1.233297 1.263867 9 1 0 -1.510061 -2.111201 -0.314354 10 1 0 1.361587 2.124899 -0.353558 11 1 0 1.429467 1.248162 1.254327 12 1 0 -1.430309 -1.216740 1.267974 13 1 0 1.005032 -0.026264 -1.519216 14 1 0 -1.009328 -0.014141 -1.523300 15 1 0 -1.417590 1.251691 1.255497 16 1 0 -1.330470 2.144943 -0.341725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4477096 3.5136579 2.2925524 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 225.5714682780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.002392 -0.000560 0.019254 Ang= -2.22 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=4724309. 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) = -231.559761682 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0022 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 -0.023275490 0.009174740 -0.010199113 2 6 0.042129962 0.000519888 0.021215879 3 6 0.002460524 -0.000996033 0.006781406 4 6 -0.005192583 -0.003755616 0.001613516 5 6 -0.021684344 -0.025411486 -0.036489726 6 6 0.006852961 0.021371056 0.016593121 7 1 -0.009123649 -0.005172241 -0.007217629 8 1 -0.004786413 -0.000986389 -0.000160308 9 1 0.009322166 0.001985237 0.008419819 10 1 -0.002180572 0.001223279 -0.004374550 11 1 -0.003345787 -0.000194422 0.001300360 12 1 -0.000405795 0.000561485 0.004541592 13 1 0.012458565 0.002136168 0.004963852 14 1 -0.005760097 -0.004597558 -0.011127099 15 1 -0.000452550 0.000319582 0.003506806 16 1 0.002983101 0.003822310 0.000632076 ------------------------------------------------------------------- Cartesian Forces: Max 0.042129962 RMS 0.012148946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020878643 RMS 0.007890381 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 --- -0.16082 0.00631 0.00991 0.01789 0.01901 Eigenvalues --- 0.02219 0.03485 0.04456 0.05296 0.05575 Eigenvalues --- 0.05669 0.05904 0.06269 0.07128 0.07464 Eigenvalues --- 0.07727 0.07848 0.08061 0.08143 0.08270 Eigenvalues --- 0.08819 0.09901 0.12712 0.15578 0.15820 Eigenvalues --- 0.16657 0.17659 0.31891 0.34319 0.34342 Eigenvalues --- 0.34349 0.34437 0.34441 0.34523 0.34536 Eigenvalues --- 0.34537 0.34598 0.37905 0.38749 0.40470 Eigenvalues --- 0.43364 0.520941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D33 R13 R1 1 0.63581 -0.50388 -0.17498 -0.16750 -0.16580 R5 D17 R10 A25 D34 1 0.15794 0.15679 0.15607 -0.13040 -0.12913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03290 -0.16580 -0.00858 -0.16082 2 R2 -0.57252 0.63581 0.00246 0.00631 3 R3 -0.00403 -0.00011 -0.02910 0.00991 4 R4 -0.00419 0.00223 0.00153 0.01789 5 R5 -0.08690 0.15794 0.00032 0.01901 6 R6 -0.00509 -0.01292 0.00039 0.02219 7 R7 0.56600 -0.50388 -0.00150 0.03485 8 R8 -0.01062 0.00402 0.00049 0.04456 9 R9 -0.00936 0.00285 -0.00868 0.05296 10 R10 -0.06649 0.15607 0.00116 0.05575 11 R11 -0.01063 0.00410 0.00288 0.05669 12 R12 -0.00932 0.00215 -0.00068 0.05904 13 R13 0.05116 -0.16750 0.00056 0.06269 14 R14 -0.00518 -0.01188 -0.00086 0.07128 15 R15 -0.00445 0.00584 0.00023 0.07464 16 R16 -0.00395 0.00332 0.00042 0.07727 17 A1 0.17064 -0.11655 0.00375 0.07848 18 A2 0.00821 0.01590 -0.00157 0.08061 19 A3 0.02229 0.02615 -0.00206 0.08143 20 A4 0.04891 0.02171 0.00025 0.08270 21 A5 -0.01582 -0.02244 -0.00128 0.08819 22 A6 -0.10487 0.00258 -0.00092 0.09901 23 A7 -0.01417 0.05137 -0.00080 0.12712 24 A8 -0.00721 -0.03208 0.00945 0.15578 25 A9 0.01310 -0.01438 0.00380 0.15820 26 A10 -0.06245 0.09484 0.01715 0.16657 27 A11 0.01621 -0.03330 0.00426 0.17659 28 A12 0.00496 -0.02621 0.01233 0.31891 29 A13 0.03991 0.02003 -0.00646 0.34319 30 A14 0.00389 0.02605 0.00001 0.34342 31 A15 -0.01192 -0.00356 0.00107 0.34349 32 A16 -0.05793 0.09732 -0.00379 0.34437 33 A17 0.02326 0.02231 -0.00122 0.34441 34 A18 -0.05853 0.02970 -0.00402 0.34523 35 A19 0.02179 -0.03472 0.00013 0.34536 36 A20 0.00866 -0.02607 -0.00029 0.34537 37 A21 0.00870 -0.00303 -0.00006 0.34598 38 A22 -0.00958 0.04711 0.00684 0.37905 39 A23 0.01486 -0.00913 0.00765 0.38749 40 A24 -0.01735 -0.03074 0.00409 0.40470 41 A25 0.14445 -0.13040 -0.01749 0.43364 42 A26 -0.04129 -0.01371 -0.05801 0.52094 43 A27 0.00889 0.02812 0.000001000.00000 44 A28 -0.01459 0.02910 0.000001000.00000 45 A29 -0.01848 0.01258 0.000001000.00000 46 A30 -0.00961 0.00222 0.000001000.00000 47 D1 0.02746 0.03943 0.000001000.00000 48 D2 -0.02409 0.06882 0.000001000.00000 49 D3 -0.13201 0.08221 0.000001000.00000 50 D4 -0.18355 0.11159 0.000001000.00000 51 D5 0.11064 -0.05035 0.000001000.00000 52 D6 0.05909 -0.02096 0.000001000.00000 53 D7 0.00269 -0.00505 0.000001000.00000 54 D8 0.01740 -0.00801 0.000001000.00000 55 D9 -0.00078 -0.00056 0.000001000.00000 56 D10 0.04154 -0.00543 0.000001000.00000 57 D11 0.05625 -0.00839 0.000001000.00000 58 D12 0.03807 -0.00094 0.000001000.00000 59 D13 -0.05827 -0.00203 0.000001000.00000 60 D14 -0.04356 -0.00499 0.000001000.00000 61 D15 -0.06173 0.00246 0.000001000.00000 62 D16 -0.15511 0.07954 0.000001000.00000 63 D17 -0.14443 0.15679 0.000001000.00000 64 D18 -0.12430 -0.00241 0.000001000.00000 65 D19 -0.10134 0.05177 0.000001000.00000 66 D20 -0.09067 0.12903 0.000001000.00000 67 D21 -0.07054 -0.03018 0.000001000.00000 68 D22 -0.00127 -0.00173 0.000001000.00000 69 D23 0.00856 -0.00930 0.000001000.00000 70 D24 0.00400 0.00555 0.000001000.00000 71 D25 -0.00626 0.00542 0.000001000.00000 72 D26 0.00358 -0.00215 0.000001000.00000 73 D27 -0.00099 0.01270 0.000001000.00000 74 D28 -0.00849 -0.00731 0.000001000.00000 75 D29 0.00135 -0.01488 0.000001000.00000 76 D30 -0.00322 -0.00003 0.000001000.00000 77 D31 0.14324 -0.09398 0.000001000.00000 78 D32 0.05965 -0.04814 0.000001000.00000 79 D33 0.14850 -0.17498 0.000001000.00000 80 D34 0.06490 -0.12913 0.000001000.00000 81 D35 0.04284 -0.00543 0.000001000.00000 82 D36 -0.04075 0.04042 0.000001000.00000 83 D37 -0.03349 -0.02776 0.000001000.00000 84 D38 -0.06628 0.05840 0.000001000.00000 85 D39 0.06284 -0.07281 0.000001000.00000 86 D40 0.04671 -0.07541 0.000001000.00000 87 D41 0.01392 0.01075 0.000001000.00000 88 D42 0.14303 -0.12046 0.000001000.00000 RFO step: Lambda0=4.569367638D-04 Lambda=-3.16509320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.06442375 RMS(Int)= 0.00312227 Iteration 2 RMS(Cart)= 0.00391403 RMS(Int)= 0.00093102 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00093094 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63908 -0.02003 0.00000 -0.02748 -0.02761 2.61147 R2 4.56029 0.00470 0.00000 -0.04836 -0.04833 4.51197 R3 2.03434 -0.00355 0.00000 -0.00796 -0.00796 2.02638 R4 2.03683 -0.00343 0.00000 -0.00723 -0.00723 2.02961 R5 2.58163 -0.00864 0.00000 0.00531 0.00513 2.58676 R6 2.04282 -0.00693 0.00000 -0.00222 -0.00222 2.04060 R7 4.69571 0.01503 0.00000 -0.21483 -0.21486 4.48085 R8 2.03859 -0.00434 0.00000 -0.00837 -0.00837 2.03022 R9 2.04033 -0.00365 0.00000 -0.00628 -0.00628 2.03406 R10 2.58319 -0.00952 0.00000 0.00087 0.00104 2.58423 R11 2.03853 -0.00432 0.00000 -0.00832 -0.00832 2.03021 R12 2.04048 -0.00402 0.00000 -0.00801 -0.00801 2.03247 R13 2.64089 -0.02088 0.00000 -0.02770 -0.02757 2.61333 R14 2.04243 -0.00693 0.00000 -0.00323 -0.00323 2.03920 R15 2.03629 -0.00318 0.00000 -0.00513 -0.00513 2.03116 R16 2.03418 -0.00363 0.00000 -0.00671 -0.00671 2.02747 A1 1.57040 0.01114 0.00000 0.03515 0.03712 1.60752 A2 2.10330 -0.00102 0.00000 -0.00249 -0.00263 2.10067 A3 2.08303 -0.00066 0.00000 -0.00590 -0.00561 2.07742 A4 1.70431 0.00239 0.00000 -0.02656 -0.02740 1.67690 A5 1.77085 -0.01287 0.00000 -0.05285 -0.05353 1.71732 A6 2.03449 0.00130 0.00000 0.02410 0.02298 2.05746 A7 2.14797 0.00660 0.00000 -0.02898 -0.02966 2.11832 A8 2.05720 -0.00472 0.00000 0.00419 0.00289 2.06009 A9 2.06375 -0.00327 0.00000 0.01099 0.00951 2.07326 A10 1.54631 0.00889 0.00000 0.07642 0.07772 1.62403 A11 2.11066 -0.00055 0.00000 0.00491 0.00615 2.11681 A12 2.08566 -0.00048 0.00000 -0.00310 -0.00236 2.08329 A13 1.80359 -0.00077 0.00000 -0.06768 -0.06909 1.73451 A14 1.75571 -0.01364 0.00000 -0.04161 -0.04212 1.71359 A15 2.00116 0.00317 0.00000 0.01154 0.00909 2.01025 A16 1.54256 0.00972 0.00000 0.07706 0.07891 1.62147 A17 1.80752 -0.00110 0.00000 -0.06557 -0.06720 1.74032 A18 1.73736 -0.01335 0.00000 -0.04524 -0.04589 1.69147 A19 2.10866 -0.00021 0.00000 0.00329 0.00462 2.11328 A20 2.09123 -0.00115 0.00000 -0.00230 -0.00169 2.08954 A21 2.00526 0.00308 0.00000 0.01203 0.00954 2.01480 A22 2.14125 0.00711 0.00000 -0.03144 -0.03300 2.10825 A23 2.06860 -0.00376 0.00000 0.00426 0.00284 2.07144 A24 2.06064 -0.00471 0.00000 0.01241 0.01097 2.07161 A25 1.57092 0.01114 0.00000 0.05182 0.05408 1.62500 A26 1.77607 -0.01310 0.00000 -0.05152 -0.05228 1.72379 A27 1.69713 0.00261 0.00000 -0.01792 -0.01922 1.67791 A28 2.07645 -0.00052 0.00000 -0.00104 -0.00062 2.07583 A29 2.11097 -0.00119 0.00000 0.00307 0.00309 2.11406 A30 2.03410 0.00132 0.00000 0.00412 0.00332 2.03742 D1 -1.59867 0.01801 0.00000 0.11526 0.11485 -1.48382 D2 1.35886 0.00874 0.00000 0.02836 0.02858 1.38743 D3 2.95883 0.00867 0.00000 0.12545 0.12489 3.08372 D4 -0.36683 -0.00059 0.00000 0.03856 0.03862 -0.32821 D5 0.20191 0.00950 0.00000 0.07375 0.07366 0.27557 D6 -3.12376 0.00024 0.00000 -0.01314 -0.01261 -3.13637 D7 -0.00381 -0.00001 0.00000 0.00061 0.00102 -0.00279 D8 2.08458 0.00057 0.00000 0.00585 0.00546 2.09004 D9 -2.11962 -0.00066 0.00000 -0.00881 -0.00846 -2.12808 D10 2.10473 0.00088 0.00000 0.00147 0.00142 2.10614 D11 -2.09007 0.00147 0.00000 0.00671 0.00585 -2.08421 D12 -0.01108 0.00024 0.00000 -0.00795 -0.00806 -0.01914 D13 -2.09823 -0.00045 0.00000 0.00461 0.00538 -2.09285 D14 -0.00984 0.00013 0.00000 0.00985 0.00982 -0.00002 D15 2.06915 -0.00110 0.00000 -0.00481 -0.00410 2.06505 D16 1.58627 -0.01894 0.00000 -0.09565 -0.09503 1.49124 D17 -2.86893 -0.01447 0.00000 -0.12755 -0.12695 -2.99589 D18 -0.18329 -0.00826 0.00000 -0.09115 -0.09100 -0.27428 D19 -1.37060 -0.00950 0.00000 -0.00775 -0.00743 -1.37803 D20 0.45738 -0.00503 0.00000 -0.03965 -0.03935 0.41803 D21 -3.14016 0.00118 0.00000 -0.00325 -0.00340 3.13963 D22 0.00282 -0.00041 0.00000 0.00403 0.00377 0.00660 D23 2.12094 0.00182 0.00000 0.02041 0.01875 2.13969 D24 -2.09121 -0.00011 0.00000 -0.00442 -0.00377 -2.09498 D25 -2.11789 -0.00210 0.00000 -0.01325 -0.01185 -2.12974 D26 0.00022 0.00014 0.00000 0.00312 0.00313 0.00335 D27 2.07126 -0.00179 0.00000 -0.02171 -0.01939 2.05187 D28 2.09321 -0.00019 0.00000 0.01299 0.01213 2.10534 D29 -2.07187 0.00205 0.00000 0.02937 0.02711 -2.04476 D30 -0.00083 0.00012 0.00000 0.00454 0.00458 0.00376 D31 -1.58971 0.01914 0.00000 0.10949 0.10851 -1.48120 D32 1.37786 0.00940 0.00000 0.01056 0.01043 1.38830 D33 2.86345 0.01452 0.00000 0.13890 0.13790 3.00135 D34 -0.45216 0.00478 0.00000 0.03997 0.03983 -0.41234 D35 0.15698 0.00924 0.00000 0.10154 0.10117 0.25815 D36 3.12455 -0.00050 0.00000 0.00262 0.00309 3.12764 D37 1.60587 -0.01828 0.00000 -0.12495 -0.12451 1.48136 D38 -0.20015 -0.00948 0.00000 -0.09503 -0.09513 -0.29528 D39 -2.95900 -0.00858 0.00000 -0.11421 -0.11353 -3.07253 D40 -1.36245 -0.00867 0.00000 -0.02571 -0.02565 -1.38811 D41 3.11471 0.00014 0.00000 0.00421 0.00373 3.11844 D42 0.35586 0.00103 0.00000 -0.01497 -0.01468 0.34119 Item Value Threshold Converged? Maximum Force 0.020879 0.000450 NO RMS Force 0.007890 0.000300 NO Maximum Displacement 0.203534 0.001800 NO RMS Displacement 0.065991 0.001200 NO Predicted change in Energy=-1.778155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988325 -2.082444 1.655313 2 6 0 0.462901 -0.811450 1.790334 3 6 0 0.761809 0.181794 0.897093 4 6 0 -0.956888 -0.472995 -0.599484 5 6 0 -1.364254 -1.499095 0.207533 6 6 0 -0.745499 -2.734467 0.148827 7 1 0 0.462940 1.198657 1.072841 8 1 0 1.599111 0.059027 0.231932 9 1 0 -1.511644 0.445562 -0.651457 10 1 0 0.786076 -2.833720 2.393236 11 1 0 1.827904 -2.232657 1.002576 12 1 0 -0.322505 -0.677977 -1.443474 13 1 0 -0.377963 -0.677789 2.454511 14 1 0 -1.989800 -1.272790 1.057198 15 1 0 -0.138895 -2.972176 -0.706053 16 1 0 -1.100641 -3.560980 0.733500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381928 0.000000 3 C 2.398537 1.368854 0.000000 4 C 3.385009 2.800283 2.371163 0.000000 5 C 2.823294 2.513286 2.796610 1.367518 0.000000 6 C 2.387630 2.802279 3.366966 2.391425 1.382913 7 H 3.373562 2.134321 1.074346 2.758079 3.371240 8 H 2.642909 2.115968 1.076376 2.739969 3.348115 9 H 4.238141 3.382492 2.763362 1.074338 2.131028 10 H 1.072311 2.134832 3.366358 4.191339 3.344015 11 H 1.074022 2.122175 2.641451 3.663069 3.370471 12 H 3.645995 3.330494 2.719043 1.075536 2.117853 13 H 2.116250 1.079838 2.112704 3.115122 2.587706 14 H 3.143645 2.601166 3.116537 2.109780 1.079097 15 H 2.763747 3.356016 3.650873 2.631800 2.122760 16 H 2.720218 3.334887 4.183760 3.366476 2.144178 6 7 8 9 10 6 C 0.000000 7 H 4.217059 0.000000 8 H 3.647974 1.815701 0.000000 9 H 3.367495 2.727515 3.256775 0.000000 10 H 2.718996 4.255341 3.701385 5.030245 0.000000 11 H 2.757372 3.693505 2.428591 4.589255 1.838646 12 H 2.635052 3.235818 2.653822 1.817603 4.538339 13 H 3.111461 2.477333 3.064568 3.492018 2.450873 14 H 2.123658 3.481985 3.916003 2.469993 3.453547 15 H 1.074846 4.574113 3.617827 3.683524 3.237334 16 H 1.072889 5.021362 4.543642 4.259038 2.615976 11 12 13 14 15 11 H 0.000000 12 H 3.608940 0.000000 13 H 3.064569 3.898380 0.000000 14 H 3.936901 3.063827 2.214617 0.000000 15 H 2.708247 2.416785 3.912867 3.069660 0.000000 16 H 3.226952 3.695459 3.434666 2.476125 1.828649 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 1.228151 1.174823 0.203873 2 6 0 1.253277 -0.031980 -0.468972 3 6 0 1.153718 -1.222554 0.199146 4 6 0 -1.216769 -1.166256 0.204729 5 6 0 -1.259424 0.022261 -0.470338 6 6 0 -1.158962 1.224470 0.205717 7 1 0 1.305432 -2.159317 -0.304520 8 1 0 1.308923 -1.244782 1.264041 9 1 0 -1.421313 -2.095319 -0.294477 10 1 0 1.360481 2.095594 -0.329532 11 1 0 1.385975 1.182586 1.266207 12 1 0 -1.344039 -1.177802 1.272646 13 1 0 1.097610 -0.020667 -1.537471 14 1 0 -1.116705 0.015821 -1.539936 15 1 0 -1.321686 1.238876 1.268076 16 1 0 -1.254619 2.160428 -0.309962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5159475 3.5672431 2.3423159 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 227.0223751624 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= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.002276 -0.000917 0.009068 Ang= -1.08 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=4724397. 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) = -231.577780966 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.019907540 0.008018116 -0.003523985 2 6 0.029013735 -0.006023626 0.011905647 3 6 -0.007736178 0.004309669 -0.004508893 4 6 0.003804444 0.010345260 0.005687187 5 6 -0.008378597 -0.022923577 -0.022343694 6 6 -0.000470455 0.012508197 0.013317207 7 1 -0.004549144 -0.002193068 -0.002479646 8 1 -0.002035105 -0.000312198 -0.000116483 9 1 0.003724306 0.001114499 0.003996058 10 1 0.000636986 -0.001337794 -0.001923874 11 1 -0.000620277 -0.002616965 0.000965886 12 1 -0.000472334 0.000061351 0.001148052 13 1 0.009483003 0.002670270 0.003440086 14 1 -0.004724589 -0.003529745 -0.008330984 15 1 0.000816191 -0.000903075 0.002147726 16 1 0.001415553 0.000812685 0.000619709 ------------------------------------------------------------------- Cartesian Forces: Max 0.029013735 RMS 0.008513726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013444442 RMS 0.005283895 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 --- -0.16231 0.00614 0.01120 0.01726 0.01949 Eigenvalues --- 0.02461 0.03722 0.04647 0.05391 0.05727 Eigenvalues --- 0.05854 0.06076 0.06525 0.07054 0.07548 Eigenvalues --- 0.07762 0.07795 0.07849 0.08310 0.08498 Eigenvalues --- 0.08874 0.09452 0.13401 0.15265 0.15461 Eigenvalues --- 0.16797 0.17848 0.31697 0.34334 0.34342 Eigenvalues --- 0.34349 0.34439 0.34443 0.34530 0.34536 Eigenvalues --- 0.34538 0.34598 0.37874 0.38709 0.40402 Eigenvalues --- 0.43250 0.514981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62498 -0.52949 -0.16815 -0.16599 0.16062 R10 D33 D17 D34 D20 1 0.15908 -0.15792 0.14204 -0.12520 0.12482 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02661 -0.16599 0.00414 -0.16231 2 R2 -0.58146 0.62498 0.00073 0.00614 3 R3 -0.00600 -0.00006 -0.02488 0.01120 4 R4 -0.00597 0.00220 -0.00046 0.01726 5 R5 -0.08553 0.16062 -0.00193 0.01949 6 R6 -0.00562 -0.01333 0.00749 0.02461 7 R7 0.50989 -0.52949 -0.00066 0.03722 8 R8 -0.01265 0.00385 0.00044 0.04647 9 R9 -0.01089 0.00257 -0.00369 0.05391 10 R10 -0.06651 0.15908 -0.00194 0.05727 11 R11 -0.01266 0.00395 0.00551 0.05854 12 R12 -0.01128 0.00195 -0.00122 0.06076 13 R13 0.04390 -0.16815 0.00054 0.06525 14 R14 -0.00597 -0.01220 -0.00148 0.07054 15 R15 -0.00571 0.00571 -0.00049 0.07548 16 R16 -0.00560 0.00334 -0.00071 0.07762 17 A1 0.17976 -0.11036 0.00079 0.07795 18 A2 0.00850 0.01497 0.00056 0.07849 19 A3 0.02528 0.02265 -0.00040 0.08310 20 A4 0.04261 0.02118 -0.00169 0.08498 21 A5 -0.02703 -0.02974 0.00148 0.08874 22 A6 -0.09719 0.00168 -0.00050 0.09452 23 A7 -0.02726 0.04849 -0.00019 0.13401 24 A8 -0.00617 -0.02956 0.00320 0.15265 25 A9 0.01582 -0.01371 0.00240 0.15461 26 A10 -0.03914 0.09807 -0.00933 0.16797 27 A11 0.01562 -0.02998 0.00272 0.17848 28 A12 0.00447 -0.02553 0.01420 0.31697 29 A13 0.02156 0.01651 -0.00124 0.34334 30 A14 -0.00734 0.02175 0.00000 0.34342 31 A15 -0.00945 -0.00067 0.00053 0.34349 32 A16 -0.03541 0.10016 -0.00063 0.34439 33 A17 0.00547 0.01922 -0.00088 0.34443 34 A18 -0.07082 0.02549 -0.00105 0.34530 35 A19 0.02186 -0.03155 0.00003 0.34536 36 A20 0.00890 -0.02493 -0.00009 0.34538 37 A21 0.00767 -0.00013 0.00012 0.34598 38 A22 -0.02240 0.04421 0.01285 0.37874 39 A23 0.01732 -0.00781 0.00746 0.38709 40 A24 -0.01995 -0.02749 0.00783 0.40402 41 A25 0.16035 -0.12372 -0.01506 0.43250 42 A26 -0.05418 -0.02141 -0.02959 0.51498 43 A27 0.00091 0.02850 0.000001000.00000 44 A28 -0.01197 0.02765 0.000001000.00000 45 A29 -0.01817 0.01270 0.000001000.00000 46 A30 -0.00924 0.00173 0.000001000.00000 47 D1 0.05416 0.05433 0.000001000.00000 48 D2 -0.01719 0.07369 0.000001000.00000 49 D3 -0.10391 0.09373 0.000001000.00000 50 D4 -0.17526 0.11309 0.000001000.00000 51 D5 0.12944 -0.03983 0.000001000.00000 52 D6 0.05809 -0.02047 0.000001000.00000 53 D7 0.00335 -0.00573 0.000001000.00000 54 D8 0.01643 -0.00655 0.000001000.00000 55 D9 -0.00401 -0.00252 0.000001000.00000 56 D10 0.04272 -0.00444 0.000001000.00000 57 D11 0.05580 -0.00526 0.000001000.00000 58 D12 0.03536 -0.00123 0.000001000.00000 59 D13 -0.05331 -0.00396 0.000001000.00000 60 D14 -0.04022 -0.00478 0.000001000.00000 61 D15 -0.06067 -0.00075 0.000001000.00000 62 D16 -0.17800 0.06593 0.000001000.00000 63 D17 -0.17428 0.14204 0.000001000.00000 64 D18 -0.14736 -0.01234 0.000001000.00000 65 D19 -0.10275 0.04871 0.000001000.00000 66 D20 -0.09903 0.12482 0.000001000.00000 67 D21 -0.07212 -0.02956 0.000001000.00000 68 D22 -0.00155 -0.00109 0.000001000.00000 69 D23 0.01355 -0.00684 0.000001000.00000 70 D24 0.00465 0.00386 0.000001000.00000 71 D25 -0.01224 0.00443 0.000001000.00000 72 D26 0.00286 -0.00132 0.000001000.00000 73 D27 -0.00603 0.00938 0.000001000.00000 74 D28 -0.00579 -0.00461 0.000001000.00000 75 D29 0.00930 -0.01037 0.000001000.00000 76 D30 0.00041 0.00033 0.000001000.00000 77 D31 0.17013 -0.07807 0.000001000.00000 78 D32 0.06264 -0.04535 0.000001000.00000 79 D33 0.18177 -0.15792 0.000001000.00000 80 D34 0.07429 -0.12520 0.000001000.00000 81 D35 0.06841 0.00669 0.000001000.00000 82 D36 -0.03907 0.03941 0.000001000.00000 83 D37 -0.06085 -0.04456 0.000001000.00000 84 D38 -0.08858 0.04673 0.000001000.00000 85 D39 0.03692 -0.08580 0.000001000.00000 86 D40 0.04095 -0.08029 0.000001000.00000 87 D41 0.01322 0.01100 0.000001000.00000 88 D42 0.13873 -0.12153 0.000001000.00000 RFO step: Lambda0=1.053503237D-04 Lambda=-2.37140777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.06160449 RMS(Int)= 0.00182340 Iteration 2 RMS(Cart)= 0.00284404 RMS(Int)= 0.00045749 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00045747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 -0.01037 0.00000 -0.00169 -0.00168 2.60979 R2 4.51197 0.00334 0.00000 -0.15264 -0.15240 4.35956 R3 2.02638 -0.00051 0.00000 -0.00001 -0.00001 2.02637 R4 2.02961 -0.00071 0.00000 -0.00065 -0.00065 2.02896 R5 2.58676 0.00288 0.00000 0.01412 0.01409 2.60085 R6 2.04060 -0.00494 0.00000 -0.00347 -0.00347 2.03713 R7 4.48085 0.00283 0.00000 -0.19600 -0.19624 4.28461 R8 2.03022 -0.00122 0.00000 -0.00176 -0.00176 2.02846 R9 2.03406 -0.00148 0.00000 -0.00257 -0.00257 2.03148 R10 2.58423 0.00458 0.00000 0.01944 0.01942 2.60366 R11 2.03021 -0.00116 0.00000 -0.00158 -0.00158 2.02863 R12 2.03247 -0.00119 0.00000 -0.00190 -0.00190 2.03057 R13 2.61333 -0.01118 0.00000 -0.00258 -0.00254 2.61079 R14 2.03920 -0.00456 0.00000 -0.00288 -0.00288 2.03632 R15 2.03116 -0.00105 0.00000 -0.00142 -0.00142 2.02974 R16 2.02747 -0.00076 0.00000 -0.00030 -0.00030 2.02716 A1 1.60752 0.00755 0.00000 0.05269 0.05240 1.65992 A2 2.10067 0.00006 0.00000 0.00454 0.00412 2.10479 A3 2.07742 0.00055 0.00000 0.00105 0.00196 2.07938 A4 1.67690 0.00279 0.00000 -0.00180 -0.00210 1.67480 A5 1.71732 -0.00934 0.00000 -0.05264 -0.05263 1.66469 A6 2.05746 -0.00096 0.00000 -0.00517 -0.00565 2.05181 A7 2.11832 0.00860 0.00000 -0.00080 -0.00104 2.11728 A8 2.06009 -0.00460 0.00000 -0.00080 -0.00139 2.05871 A9 2.07326 -0.00516 0.00000 -0.01073 -0.01115 2.06211 A10 1.62403 0.00658 0.00000 0.06028 0.05971 1.68374 A11 2.11681 -0.00098 0.00000 0.00147 0.00189 2.11870 A12 2.08329 0.00007 0.00000 -0.00136 -0.00048 2.08281 A13 1.73451 0.00124 0.00000 -0.03256 -0.03244 1.70206 A14 1.71359 -0.00975 0.00000 -0.04471 -0.04484 1.66876 A15 2.01025 0.00150 0.00000 0.00556 0.00429 2.01454 A16 1.62147 0.00714 0.00000 0.06519 0.06459 1.68607 A17 1.74032 0.00060 0.00000 -0.03507 -0.03507 1.70525 A18 1.69147 -0.00894 0.00000 -0.04256 -0.04262 1.64885 A19 2.11328 -0.00022 0.00000 0.00403 0.00466 2.11794 A20 2.08954 -0.00079 0.00000 -0.00373 -0.00301 2.08653 A21 2.01480 0.00130 0.00000 0.00332 0.00204 2.01684 A22 2.10825 0.00907 0.00000 0.00079 -0.00012 2.10813 A23 2.07144 -0.00465 0.00000 -0.01076 -0.01108 2.06035 A24 2.07161 -0.00561 0.00000 -0.00447 -0.00493 2.06668 A25 1.62500 0.00635 0.00000 0.05558 0.05532 1.68031 A26 1.72379 -0.00981 0.00000 -0.05849 -0.05847 1.66533 A27 1.67791 0.00330 0.00000 0.00227 0.00189 1.67980 A28 2.07583 0.00058 0.00000 0.00134 0.00225 2.07808 A29 2.11406 -0.00069 0.00000 0.00389 0.00339 2.11746 A30 2.03742 0.00006 0.00000 -0.00562 -0.00605 2.03137 D1 -1.48382 0.01288 0.00000 0.10084 0.10092 -1.38290 D2 1.38743 0.00715 0.00000 0.04740 0.04727 1.43470 D3 3.08372 0.00511 0.00000 0.07091 0.07095 -3.12852 D4 -0.32821 -0.00062 0.00000 0.01747 0.01730 -0.31091 D5 0.27557 0.00651 0.00000 0.07046 0.07058 0.34615 D6 -3.13637 0.00079 0.00000 0.01701 0.01693 -3.11944 D7 -0.00279 -0.00008 0.00000 0.00266 0.00290 0.00011 D8 2.09004 0.00036 0.00000 0.00680 0.00602 2.09606 D9 -2.12808 -0.00082 0.00000 -0.01048 -0.01082 -2.13890 D10 2.10614 0.00138 0.00000 0.01475 0.01526 2.12140 D11 -2.08421 0.00181 0.00000 0.01890 0.01838 -2.06583 D12 -0.01914 0.00063 0.00000 0.00162 0.00154 -0.01761 D13 -2.09285 -0.00089 0.00000 -0.00181 -0.00081 -2.09366 D14 -0.00002 -0.00046 0.00000 0.00234 0.00231 0.00229 D15 2.06505 -0.00164 0.00000 -0.01494 -0.01453 2.05052 D16 1.49124 -0.01344 0.00000 -0.09881 -0.09909 1.39215 D17 -2.99589 -0.00798 0.00000 -0.09883 -0.09891 -3.09480 D18 -0.27428 -0.00600 0.00000 -0.08195 -0.08195 -0.35623 D19 -1.37803 -0.00778 0.00000 -0.04648 -0.04682 -1.42484 D20 0.41803 -0.00232 0.00000 -0.04650 -0.04664 0.37139 D21 3.13963 -0.00034 0.00000 -0.02962 -0.02967 3.10996 D22 0.00660 -0.00064 0.00000 -0.00061 -0.00071 0.00588 D23 2.13969 0.00091 0.00000 0.01292 0.01237 2.15206 D24 -2.09498 0.00011 0.00000 -0.00240 -0.00167 -2.09666 D25 -2.12974 -0.00136 0.00000 -0.01049 -0.01009 -2.13983 D26 0.00335 0.00020 0.00000 0.00304 0.00300 0.00635 D27 2.05187 -0.00060 0.00000 -0.01228 -0.01105 2.04082 D28 2.10534 -0.00069 0.00000 0.00341 0.00257 2.10791 D29 -2.04476 0.00086 0.00000 0.01693 0.01566 -2.02910 D30 0.00376 0.00006 0.00000 0.00161 0.00161 0.00537 D31 -1.48120 0.01304 0.00000 0.10452 0.10486 -1.37634 D32 1.38830 0.00714 0.00000 0.04349 0.04387 1.43217 D33 3.00135 0.00787 0.00000 0.10412 0.10412 3.10547 D34 -0.41234 0.00197 0.00000 0.04308 0.04313 -0.36921 D35 0.25815 0.00673 0.00000 0.09287 0.09282 0.35097 D36 3.12764 0.00083 0.00000 0.03183 0.03183 -3.12371 D37 1.48136 -0.01343 0.00000 -0.11213 -0.11216 1.36920 D38 -0.29528 -0.00586 0.00000 -0.07680 -0.07690 -0.37217 D39 -3.07253 -0.00571 0.00000 -0.07439 -0.07437 3.13629 D40 -1.38811 -0.00768 0.00000 -0.05013 -0.05002 -1.43812 D41 3.11844 -0.00010 0.00000 -0.01480 -0.01475 3.10368 D42 0.34119 0.00005 0.00000 -0.01239 -0.01223 0.32896 Item Value Threshold Converged? Maximum Force 0.013444 0.000450 NO RMS Force 0.005284 0.000300 NO Maximum Displacement 0.148443 0.001800 NO RMS Displacement 0.061544 0.001200 NO Predicted change in Energy=-1.248135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956589 -2.094643 1.632681 2 6 0 0.490525 -0.806269 1.806313 3 6 0 0.723247 0.171345 0.865919 4 6 0 -0.920070 -0.454506 -0.565356 5 6 0 -1.385507 -1.514611 0.181550 6 6 0 -0.721220 -2.725996 0.180609 7 1 0 0.398570 1.182977 1.018913 8 1 0 1.527586 0.045962 0.163798 9 1 0 -1.446936 0.480275 -0.597141 10 1 0 0.758384 -2.850360 2.367151 11 1 0 1.759347 -2.271584 0.941991 12 1 0 -0.251102 -0.637706 -1.386049 13 1 0 -0.301823 -0.647353 2.519768 14 1 0 -2.068352 -1.304937 0.988348 15 1 0 -0.064990 -2.960610 -0.636703 16 1 0 -1.073270 -3.555486 0.762634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381039 0.000000 3 C 2.403554 1.376310 0.000000 4 C 3.323140 2.781785 2.267317 0.000000 5 C 2.815604 2.580910 2.785256 1.377796 0.000000 6 C 2.306982 2.792238 3.309188 2.399098 1.381569 7 H 3.380960 2.141391 1.073416 2.632502 3.340821 8 H 2.658165 2.121237 1.075014 2.602528 3.304816 9 H 4.168841 3.344478 2.635465 1.073505 2.142359 10 H 1.072306 2.136491 3.374260 4.142091 3.340261 11 H 1.073677 2.122288 2.654655 3.571154 3.322857 12 H 3.562852 3.281707 2.583656 1.074531 2.124430 13 H 2.113095 1.078002 2.110983 3.152365 2.719148 14 H 3.192032 2.732323 3.160289 2.110871 1.077573 15 H 2.635076 3.304256 3.562069 2.648926 2.122314 16 H 2.647900 3.330602 4.138528 3.376848 2.144836 6 7 8 9 10 6 C 0.000000 7 H 4.151718 0.000000 8 H 3.569477 1.816233 0.000000 9 H 3.378125 2.551727 3.100876 0.000000 10 H 2.643041 4.267906 3.719559 4.974292 0.000000 11 H 2.634276 3.713708 2.455670 4.496876 1.835209 12 H 2.652618 3.085580 2.456249 1.817216 4.472294 13 H 3.157264 2.468446 3.062354 3.506843 2.449606 14 H 2.118164 3.503763 3.928814 2.467166 3.504264 15 H 1.074095 4.486119 3.495222 3.708237 3.116607 16 H 1.072728 4.968403 4.482575 4.275041 2.535081 11 12 13 14 15 11 H 0.000000 12 H 3.482992 0.000000 13 H 3.062014 3.906158 0.000000 14 H 3.948144 3.063552 2.428640 0.000000 15 H 2.509031 2.447865 3.920530 3.065208 0.000000 16 H 3.115171 3.715675 3.484234 2.471054 1.824458 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 1.187370 1.177170 0.200885 2 6 0 1.284566 -0.029492 -0.463786 3 6 0 1.104315 -1.224939 0.193973 4 6 0 -1.162384 -1.172705 0.202416 5 6 0 -1.295724 0.027050 -0.461760 6 6 0 -1.119095 1.226002 0.201602 7 1 0 1.221318 -2.164538 -0.311681 8 1 0 1.212670 -1.259469 1.262955 9 1 0 -1.329747 -2.108619 -0.296049 10 1 0 1.318144 2.102247 -0.325395 11 1 0 1.288766 1.195013 1.269614 12 1 0 -1.242766 -1.197175 1.273657 13 1 0 1.200661 -0.022641 -1.538496 14 1 0 -1.227583 0.021197 -1.537160 15 1 0 -1.219649 1.250579 1.270697 16 1 0 -1.216104 2.164894 -0.308120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4990856 3.6847953 2.3828930 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 228.0620638592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000572 -0.000574 -0.000264 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724712. 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) = -231.589848861 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.016237951 0.009675078 -0.001553052 2 6 0.023456407 -0.005646058 0.005910137 3 6 -0.011017360 -0.000231406 -0.005731679 4 6 0.006174252 0.006000408 0.010557260 5 6 -0.001854619 -0.015424495 -0.018449725 6 6 -0.002797453 0.011550129 0.008852832 7 1 -0.000978593 -0.001154680 0.000704778 8 1 -0.000107397 0.000319954 0.000617224 9 1 -0.000026914 -0.000855352 0.001205104 10 1 0.001768942 -0.000328176 -0.000518255 11 1 0.000300248 -0.002107066 0.001292924 12 1 -0.001401455 -0.000355943 -0.000552275 13 1 0.006516322 0.001689102 0.002864404 14 1 -0.003793604 -0.002727084 -0.005749539 15 1 0.000346849 -0.001017178 0.000906494 16 1 -0.000347672 0.000612767 -0.000356631 ------------------------------------------------------------------- Cartesian Forces: Max 0.023456407 RMS 0.006841201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010970237 RMS 0.003876357 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 --- -0.16146 0.00609 0.01582 0.01645 0.01977 Eigenvalues --- 0.02460 0.03883 0.04877 0.05256 0.05794 Eigenvalues --- 0.06121 0.06232 0.06611 0.06923 0.07269 Eigenvalues --- 0.07891 0.07921 0.07935 0.08404 0.08749 Eigenvalues --- 0.08965 0.09007 0.14123 0.15048 0.15206 Eigenvalues --- 0.16986 0.18268 0.31488 0.34334 0.34342 Eigenvalues --- 0.34349 0.34440 0.34443 0.34531 0.34536 Eigenvalues --- 0.34538 0.34598 0.37802 0.38616 0.40395 Eigenvalues --- 0.43186 0.513821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.61179 -0.55634 -0.16710 -0.16486 0.16139 R10 D33 D17 D42 D34 1 0.16058 -0.14453 0.12946 -0.12229 -0.11949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02664 -0.16486 0.00656 -0.16146 2 R2 -0.59439 0.61179 0.00019 0.00609 3 R3 -0.00580 0.00003 -0.01855 0.01582 4 R4 -0.00592 0.00222 0.00226 0.01645 5 R5 -0.07243 0.16139 0.00286 0.01977 6 R6 -0.00624 -0.01347 0.00500 0.02460 7 R7 0.44234 -0.55634 0.00005 0.03883 8 R8 -0.01260 0.00381 0.00034 0.04877 9 R9 -0.01109 0.00243 -0.00128 0.05256 10 R10 -0.06611 0.16058 0.00014 0.05794 11 R11 -0.01256 0.00393 -0.00098 0.06121 12 R12 -0.01130 0.00185 0.00387 0.06232 13 R13 0.04025 -0.16710 0.00005 0.06611 14 R14 -0.00644 -0.01232 -0.00154 0.06923 15 R15 -0.00585 0.00567 0.00040 0.07269 16 R16 -0.00549 0.00343 0.00001 0.07891 17 A1 0.18386 -0.10482 0.00001 0.07921 18 A2 0.00732 0.01686 0.00012 0.07935 19 A3 0.02481 0.02134 -0.00035 0.08404 20 A4 0.04074 0.02045 -0.00104 0.08749 21 A5 -0.04067 -0.03342 0.00096 0.08965 22 A6 -0.09325 0.00062 0.00014 0.09007 23 A7 -0.02853 0.04460 -0.00019 0.14123 24 A8 -0.00651 -0.02725 0.00187 0.15048 25 A9 0.01114 -0.01272 0.00218 0.15206 26 A10 -0.02549 0.09923 -0.00872 0.16986 27 A11 0.01418 -0.02814 0.00218 0.18268 28 A12 0.00655 -0.02496 0.00873 0.31488 29 A13 0.01101 0.01570 -0.00054 0.34334 30 A14 -0.01628 0.01813 0.00004 0.34342 31 A15 -0.00872 0.00050 0.00039 0.34349 32 A16 -0.01602 0.10238 -0.00001 0.34440 33 A17 0.00274 0.01817 -0.00051 0.34443 34 A18 -0.01815 0.02173 -0.00025 0.34531 35 A19 0.01830 -0.03017 0.00006 0.34536 36 A20 0.00084 -0.02449 -0.00024 0.34538 37 A21 -0.00761 0.00071 0.00007 0.34598 38 A22 -0.02727 0.04081 0.00515 0.37802 39 A23 0.00781 -0.00640 0.00437 0.38616 40 A24 -0.00464 -0.02543 0.00331 0.40395 41 A25 0.16529 -0.11745 -0.01054 0.43186 42 A26 -0.07337 -0.02578 -0.02325 0.51382 43 A27 0.00811 0.02726 0.000001000.00000 44 A28 -0.00488 0.02620 0.000001000.00000 45 A29 -0.02168 0.01466 0.000001000.00000 46 A30 -0.01123 0.00126 0.000001000.00000 47 D1 0.07886 0.06344 0.000001000.00000 48 D2 -0.00221 0.07673 0.000001000.00000 49 D3 -0.08386 0.10065 0.000001000.00000 50 D4 -0.16493 0.11394 0.000001000.00000 51 D5 0.14260 -0.03213 0.000001000.00000 52 D6 0.06154 -0.01884 0.000001000.00000 53 D7 -0.00029 -0.00613 0.000001000.00000 54 D8 0.01002 -0.00443 0.000001000.00000 55 D9 -0.01274 -0.00313 0.000001000.00000 56 D10 0.04666 -0.00408 0.000001000.00000 57 D11 0.05697 -0.00238 0.000001000.00000 58 D12 0.03420 -0.00108 0.000001000.00000 59 D13 -0.04857 -0.00577 0.000001000.00000 60 D14 -0.03826 -0.00407 0.000001000.00000 61 D15 -0.06103 -0.00277 0.000001000.00000 62 D16 -0.19171 0.05314 0.000001000.00000 63 D17 -0.19149 0.12946 0.000001000.00000 64 D18 -0.15905 -0.02132 0.000001000.00000 65 D19 -0.10731 0.04239 0.000001000.00000 66 D20 -0.10709 0.11871 0.000001000.00000 67 D21 -0.07465 -0.03206 0.000001000.00000 68 D22 -0.00323 -0.00037 0.000001000.00000 69 D23 0.01253 -0.00328 0.000001000.00000 70 D24 0.00174 0.00440 0.000001000.00000 71 D25 -0.01442 0.00231 0.000001000.00000 72 D26 0.00135 -0.00059 0.000001000.00000 73 D27 -0.00945 0.00709 0.000001000.00000 74 D28 -0.00422 -0.00453 0.000001000.00000 75 D29 0.01154 -0.00744 0.000001000.00000 76 D30 0.00075 0.00024 0.000001000.00000 77 D31 0.18451 -0.06378 0.000001000.00000 78 D32 0.10290 -0.03874 0.000001000.00000 79 D33 0.18688 -0.14453 0.000001000.00000 80 D34 0.10527 -0.11949 0.000001000.00000 81 D35 0.15400 0.01716 0.000001000.00000 82 D36 0.07239 0.04220 0.000001000.00000 83 D37 -0.08071 -0.05407 0.000001000.00000 84 D38 -0.09074 0.03893 0.000001000.00000 85 D39 0.03008 -0.09356 0.000001000.00000 86 D40 -0.00110 -0.08280 0.000001000.00000 87 D41 -0.01113 0.01020 0.000001000.00000 88 D42 0.10969 -0.12229 0.000001000.00000 RFO step: Lambda0=2.658375657D-04 Lambda=-1.47251185D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05880560 RMS(Int)= 0.00224867 Iteration 2 RMS(Cart)= 0.00334971 RMS(Int)= 0.00047944 Iteration 3 RMS(Cart)= 0.00001041 RMS(Int)= 0.00047939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 -0.01073 0.00000 -0.00919 -0.00913 2.60065 R2 4.35956 0.00436 0.00000 -0.18385 -0.18369 4.17588 R3 2.02637 -0.00045 0.00000 -0.00091 -0.00091 2.02545 R4 2.02896 -0.00026 0.00000 -0.00007 -0.00007 2.02889 R5 2.60085 0.00018 0.00000 0.00219 0.00217 2.60302 R6 2.03713 -0.00264 0.00000 0.00118 0.00118 2.03831 R7 4.28461 0.00120 0.00000 -0.16843 -0.16859 4.11602 R8 2.02846 -0.00069 0.00000 -0.00176 -0.00176 2.02670 R9 2.03148 -0.00052 0.00000 -0.00086 -0.00086 2.03062 R10 2.60366 -0.00049 0.00000 -0.00125 -0.00130 2.60236 R11 2.02863 -0.00077 0.00000 -0.00213 -0.00213 2.02650 R12 2.03057 -0.00039 0.00000 -0.00029 -0.00029 2.03028 R13 2.61079 -0.01097 0.00000 -0.00949 -0.00949 2.60130 R14 2.03632 -0.00243 0.00000 0.00158 0.00158 2.03789 R15 2.02974 -0.00026 0.00000 0.00010 0.00010 2.02985 R16 2.02716 -0.00055 0.00000 -0.00107 -0.00107 2.02609 A1 1.65992 0.00522 0.00000 0.06742 0.06733 1.72725 A2 2.10479 -0.00041 0.00000 -0.00186 -0.00371 2.10108 A3 2.07938 0.00074 0.00000 0.00129 0.00199 2.08137 A4 1.67480 0.00336 0.00000 0.02230 0.02183 1.69663 A5 1.66469 -0.00662 0.00000 -0.04796 -0.04795 1.61674 A6 2.05181 -0.00102 0.00000 -0.01364 -0.01357 2.03824 A7 2.11728 0.00421 0.00000 -0.01564 -0.01621 2.10107 A8 2.05871 -0.00266 0.00000 0.00056 -0.00002 2.05869 A9 2.06211 -0.00254 0.00000 -0.00170 -0.00223 2.05988 A10 1.68374 0.00450 0.00000 0.06089 0.06066 1.74440 A11 2.11870 -0.00155 0.00000 -0.00966 -0.01031 2.10839 A12 2.08281 0.00019 0.00000 -0.00261 -0.00213 2.08067 A13 1.70206 0.00300 0.00000 0.00138 0.00152 1.70359 A14 1.66876 -0.00632 0.00000 -0.03714 -0.03703 1.63173 A15 2.01454 0.00078 0.00000 0.00136 0.00110 2.01564 A16 1.68607 0.00530 0.00000 0.06525 0.06496 1.75103 A17 1.70525 0.00239 0.00000 -0.00114 -0.00098 1.70427 A18 1.64885 -0.00569 0.00000 -0.02938 -0.02922 1.61963 A19 2.11794 -0.00118 0.00000 -0.00885 -0.00960 2.10834 A20 2.08653 -0.00045 0.00000 -0.00532 -0.00505 2.08147 A21 2.01684 0.00077 0.00000 0.00011 -0.00020 2.01663 A22 2.10813 0.00449 0.00000 -0.01593 -0.01646 2.09167 A23 2.06035 -0.00215 0.00000 -0.00159 -0.00209 2.05827 A24 2.06668 -0.00327 0.00000 0.00069 0.00013 2.06681 A25 1.68031 0.00413 0.00000 0.06483 0.06476 1.74507 A26 1.66533 -0.00674 0.00000 -0.05474 -0.05463 1.61070 A27 1.67980 0.00350 0.00000 0.02316 0.02291 1.70271 A28 2.07808 0.00067 0.00000 0.00122 0.00209 2.08017 A29 2.11746 -0.00110 0.00000 -0.00687 -0.00864 2.10882 A30 2.03137 0.00002 0.00000 -0.00729 -0.00717 2.02420 D1 -1.38290 0.00982 0.00000 0.11260 0.11245 -1.27045 D2 1.43470 0.00587 0.00000 0.05391 0.05379 1.48849 D3 -3.12852 0.00273 0.00000 0.04515 0.04514 -3.08337 D4 -0.31091 -0.00123 0.00000 -0.01353 -0.01352 -0.32443 D5 0.34615 0.00531 0.00000 0.09627 0.09632 0.44246 D6 -3.11944 0.00136 0.00000 0.03758 0.03766 -3.08178 D7 0.00011 -0.00005 0.00000 0.00205 0.00208 0.00218 D8 2.09606 0.00012 0.00000 0.00456 0.00347 2.09953 D9 -2.13890 -0.00045 0.00000 -0.00851 -0.00997 -2.14887 D10 2.12140 0.00103 0.00000 0.01587 0.01735 2.13875 D11 -2.06583 0.00120 0.00000 0.01838 0.01875 -2.04709 D12 -0.01761 0.00062 0.00000 0.00531 0.00530 -0.01231 D13 -2.09366 -0.00059 0.00000 -0.00252 -0.00143 -2.09509 D14 0.00229 -0.00042 0.00000 0.00000 -0.00004 0.00226 D15 2.05052 -0.00099 0.00000 -0.01308 -0.01348 2.03704 D16 1.39215 -0.00997 0.00000 -0.11727 -0.11716 1.27499 D17 -3.09480 -0.00383 0.00000 -0.07838 -0.07849 3.10989 D18 -0.35623 -0.00529 0.00000 -0.10936 -0.10928 -0.46551 D19 -1.42484 -0.00599 0.00000 -0.05887 -0.05885 -1.48369 D20 0.37139 0.00015 0.00000 -0.01998 -0.02018 0.35121 D21 3.10996 -0.00131 0.00000 -0.05095 -0.05098 3.05898 D22 0.00588 -0.00040 0.00000 0.00054 0.00064 0.00652 D23 2.15206 0.00018 0.00000 0.00655 0.00714 2.15920 D24 -2.09666 0.00025 0.00000 0.00089 0.00148 -2.09518 D25 -2.13983 -0.00050 0.00000 -0.00385 -0.00433 -2.14416 D26 0.00635 0.00007 0.00000 0.00216 0.00216 0.00851 D27 2.04082 0.00014 0.00000 -0.00350 -0.00349 2.03732 D28 2.10791 -0.00058 0.00000 0.00183 0.00127 2.10918 D29 -2.02910 -0.00001 0.00000 0.00784 0.00777 -2.02133 D30 0.00537 0.00006 0.00000 0.00218 0.00211 0.00748 D31 -1.37634 0.00939 0.00000 0.11282 0.11281 -1.26352 D32 1.43217 0.00559 0.00000 0.05653 0.05660 1.48877 D33 3.10547 0.00337 0.00000 0.07391 0.07406 -3.10366 D34 -0.36921 -0.00043 0.00000 0.01762 0.01784 -0.35137 D35 0.35097 0.00579 0.00000 0.11605 0.11595 0.46691 D36 -3.12371 0.00199 0.00000 0.05976 0.05973 -3.06398 D37 1.36920 -0.00967 0.00000 -0.11407 -0.11384 1.25537 D38 -0.37217 -0.00438 0.00000 -0.08846 -0.08850 -0.46068 D39 3.13629 -0.00309 0.00000 -0.04638 -0.04649 3.08980 D40 -1.43812 -0.00607 0.00000 -0.05714 -0.05692 -1.49504 D41 3.10368 -0.00078 0.00000 -0.03154 -0.03158 3.07210 D42 0.32896 0.00051 0.00000 0.01054 0.01043 0.33939 Item Value Threshold Converged? Maximum Force 0.010970 0.000450 NO RMS Force 0.003876 0.000300 NO Maximum Displacement 0.182818 0.001800 NO RMS Displacement 0.058737 0.001200 NO Predicted change in Energy=-8.361741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915192 -2.099095 1.602742 2 6 0 0.527828 -0.797376 1.825046 3 6 0 0.690041 0.155103 0.843279 4 6 0 -0.887888 -0.448911 -0.531288 5 6 0 -1.406507 -1.529040 0.147523 6 6 0 -0.692594 -2.704180 0.212769 7 1 0 0.364129 1.164986 0.998649 8 1 0 1.466627 0.027220 0.111683 9 1 0 -1.414900 0.484509 -0.562603 10 1 0 0.740437 -2.851177 2.346140 11 1 0 1.683480 -2.301848 0.880710 12 1 0 -0.195448 -0.617189 -1.335337 13 1 0 -0.205079 -0.612320 2.594486 14 1 0 -2.154318 -1.340295 0.901256 15 1 0 0.009337 -2.934602 -0.566973 16 1 0 -1.059360 -3.539285 0.776343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376206 0.000000 3 C 2.389327 1.377460 0.000000 4 C 3.244732 2.770919 2.178102 0.000000 5 C 2.798734 2.662906 2.777756 1.377108 0.000000 6 C 2.209780 2.779347 3.238012 2.382855 1.376547 7 H 3.364940 2.135554 1.072484 2.552042 3.334268 8 H 2.654911 2.120593 1.074557 2.486736 3.267740 9 H 4.097934 3.334410 2.552605 1.072379 2.135118 10 H 1.071824 2.129516 3.361376 4.086797 3.345344 11 H 1.073641 2.119136 2.650459 3.469733 3.268458 12 H 3.473021 3.247093 2.475256 1.074376 2.120615 13 H 2.109281 1.078627 2.111138 3.203653 2.876010 14 H 3.238788 2.888262 3.214024 2.109642 1.078406 15 H 2.495257 3.249357 3.463877 2.642905 2.119132 16 H 2.579911 3.337216 4.088201 3.360017 2.134715 6 7 8 9 10 6 C 0.000000 7 H 4.087140 0.000000 8 H 3.483245 1.815688 0.000000 9 H 3.360159 2.462825 2.994491 0.000000 10 H 2.574190 4.252869 3.715550 4.922709 0.000000 11 H 2.500749 3.711271 2.462313 4.409864 1.827177 12 H 2.645622 2.989442 2.296001 1.816017 4.406796 13 H 3.207199 2.455506 3.060707 3.554422 2.442981 14 H 2.114435 3.553659 3.950286 2.453473 3.570722 15 H 1.074150 4.402689 3.369964 3.703889 3.004611 16 H 1.072163 4.919950 4.420672 4.255597 2.485362 11 12 13 14 15 11 H 0.000000 12 H 3.358469 0.000000 13 H 3.059116 3.929837 0.000000 14 H 3.956476 3.059804 2.682630 0.000000 15 H 2.301938 2.450046 3.928587 3.062502 0.000000 16 H 3.010866 3.707314 3.550010 2.459694 1.819959 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 1.127120 1.178973 0.195510 2 6 0 1.326095 -0.018262 -0.453320 3 6 0 1.071521 -1.209700 0.189380 4 6 0 -1.106285 -1.174787 0.197807 5 6 0 -1.336555 0.018495 -0.449865 6 6 0 -1.082470 1.207947 0.194750 7 1 0 1.196566 -2.145656 -0.319120 8 1 0 1.140422 -1.252776 1.260860 9 1 0 -1.265942 -2.110293 -0.301527 10 1 0 1.273992 2.106508 -0.321126 11 1 0 1.176459 1.209264 1.267589 12 1 0 -1.155121 -1.207974 1.270560 13 1 0 1.327925 -0.014618 -1.531940 14 1 0 -1.354563 0.012719 -1.528106 15 1 0 -1.125248 1.241888 1.267511 16 1 0 -1.211049 2.144941 -0.310268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562818 3.7794532 2.4288788 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 229.6446603909 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= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000136 0.000033 -0.004218 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=4724603. 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) = -231.597871415 A.U. after 14 cycles NFock= 14 Conv=0.14D-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 -0.009302974 0.002271335 0.001463574 2 6 0.011975387 -0.003218890 0.001738596 3 6 -0.009409173 0.002431458 -0.005222335 4 6 0.004672434 0.008729118 0.006279041 5 6 0.000750690 -0.007976292 -0.008517656 6 6 -0.002342065 0.001918577 0.006276928 7 1 0.001284886 0.000611116 0.001390174 8 1 0.000912383 0.000934844 0.001316625 9 1 -0.001526931 -0.000337115 -0.001287059 10 1 0.002296245 -0.000751088 0.000555281 11 1 0.001286553 -0.001045292 0.001935379 12 1 -0.002003572 -0.000137292 -0.001259929 13 1 0.005528410 0.001063604 0.001429652 14 1 -0.002060192 -0.002502944 -0.004970871 15 1 -0.001274174 -0.001160556 -0.000296512 16 1 -0.000787909 -0.000830583 -0.000830887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975387 RMS 0.004079646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006218997 RMS 0.002502311 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 --- -0.16017 0.00599 0.01536 0.01585 0.02022 Eigenvalues --- 0.02604 0.04089 0.04983 0.05134 0.05971 Eigenvalues --- 0.06207 0.06412 0.06579 0.06823 0.06909 Eigenvalues --- 0.08045 0.08054 0.08120 0.08502 0.08613 Eigenvalues --- 0.09080 0.09264 0.14768 0.14884 0.15036 Eigenvalues --- 0.17234 0.18667 0.31297 0.34336 0.34342 Eigenvalues --- 0.34350 0.34440 0.34445 0.34531 0.34536 Eigenvalues --- 0.34540 0.34598 0.37872 0.38596 0.40387 Eigenvalues --- 0.43077 0.511501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.59770 -0.57895 -0.16733 -0.16517 0.16049 R10 D33 D42 D17 D34 1 0.15956 -0.13427 -0.12031 0.11891 -0.11600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02723 -0.16517 0.00613 -0.16017 2 R2 -0.52425 0.59770 0.00005 0.00599 3 R3 -0.00368 -0.00009 -0.00108 0.01536 4 R4 -0.00363 0.00228 -0.01050 0.01585 5 R5 -0.04771 0.16049 0.00205 0.02022 6 R6 -0.00413 -0.01315 0.00378 0.02604 7 R7 0.36089 -0.57895 0.00003 0.04089 8 R8 -0.00949 0.00362 0.00024 0.04983 9 R9 -0.00830 0.00243 0.00002 0.05134 10 R10 -0.06157 0.15956 0.00009 0.05971 11 R11 -0.00953 0.00370 0.00026 0.06207 12 R12 -0.00835 0.00190 0.00054 0.06412 13 R13 0.02963 -0.16733 0.00020 0.06579 14 R14 -0.00420 -0.01196 0.00004 0.06823 15 R15 -0.00363 0.00577 0.00047 0.06909 16 R16 -0.00342 0.00331 0.00021 0.08045 17 A1 0.17984 -0.09882 0.00022 0.08054 18 A2 0.02283 0.02067 0.00004 0.08120 19 A3 0.03897 0.02221 -0.00044 0.08502 20 A4 -0.02670 0.02150 0.00001 0.08613 21 A5 -0.03444 -0.03684 0.00029 0.09080 22 A6 -0.10984 0.00031 0.00005 0.09264 23 A7 -0.02538 0.03813 0.00030 0.14768 24 A8 -0.01931 -0.02446 0.00110 0.14884 25 A9 -0.00782 -0.01042 0.00033 0.15036 26 A10 0.01507 0.10078 -0.00292 0.17234 27 A11 0.00988 -0.03018 0.00059 0.18667 28 A12 0.00561 -0.02639 0.01015 0.31297 29 A13 -0.04933 0.01819 0.00032 0.34336 30 A14 0.00169 0.01580 -0.00002 0.34342 31 A15 -0.00232 -0.00072 -0.00049 0.34350 32 A16 -0.00437 0.10521 -0.00026 0.34440 33 A17 -0.04667 0.02032 0.00039 0.34445 34 A18 0.01242 0.01986 -0.00004 0.34531 35 A19 0.01573 -0.03298 -0.00001 0.34536 36 A20 0.00404 -0.02682 0.00051 0.34540 37 A21 -0.00395 -0.00122 -0.00002 0.34598 38 A22 -0.01897 0.03469 0.01088 0.37872 39 A23 0.00686 -0.00376 0.00501 0.38596 40 A24 -0.02610 -0.02254 0.00475 0.40387 41 A25 0.16469 -0.11083 -0.00409 0.43077 42 A26 -0.07285 -0.03000 -0.00924 0.51150 43 A27 0.00934 0.02755 0.000001000.00000 44 A28 0.00040 0.02638 0.000001000.00000 45 A29 -0.03300 0.01746 0.000001000.00000 46 A30 -0.01018 0.00197 0.000001000.00000 47 D1 0.13119 0.07340 0.000001000.00000 48 D2 -0.02189 0.08017 0.000001000.00000 49 D3 0.04058 0.10479 0.000001000.00000 50 D4 -0.11250 0.11156 0.000001000.00000 51 D5 0.20602 -0.02256 0.000001000.00000 52 D6 0.05293 -0.01579 0.000001000.00000 53 D7 -0.00297 -0.00680 0.000001000.00000 54 D8 0.00537 -0.00299 0.000001000.00000 55 D9 -0.01618 -0.00298 0.000001000.00000 56 D10 0.05866 -0.00420 0.000001000.00000 57 D11 0.06701 -0.00040 0.000001000.00000 58 D12 0.04545 -0.00039 0.000001000.00000 59 D13 -0.06167 -0.00749 0.000001000.00000 60 D14 -0.05333 -0.00368 0.000001000.00000 61 D15 -0.07488 -0.00367 0.000001000.00000 62 D16 -0.21858 0.04016 0.000001000.00000 63 D17 -0.26504 0.11891 0.000001000.00000 64 D18 -0.23111 -0.03143 0.000001000.00000 65 D19 -0.06293 0.03638 0.000001000.00000 66 D20 -0.10939 0.11513 0.000001000.00000 67 D21 -0.07546 -0.03521 0.000001000.00000 68 D22 -0.00106 0.00032 0.000001000.00000 69 D23 -0.00001 0.00129 0.000001000.00000 70 D24 -0.00749 0.00595 0.000001000.00000 71 D25 -0.00093 -0.00101 0.000001000.00000 72 D26 0.00012 -0.00004 0.000001000.00000 73 D27 -0.00736 0.00462 0.000001000.00000 74 D28 0.00774 -0.00554 0.000001000.00000 75 D29 0.00880 -0.00457 0.000001000.00000 76 D30 0.00132 0.00009 0.000001000.00000 77 D31 0.19026 -0.05085 0.000001000.00000 78 D32 0.07755 -0.03258 0.000001000.00000 79 D33 0.24441 -0.13427 0.000001000.00000 80 D34 0.13170 -0.11600 0.000001000.00000 81 D35 0.20341 0.02797 0.000001000.00000 82 D36 0.09069 0.04625 0.000001000.00000 83 D37 -0.09387 -0.06339 0.000001000.00000 84 D38 -0.10562 0.03041 0.000001000.00000 85 D39 0.01577 -0.09772 0.000001000.00000 86 D40 0.01213 -0.08598 0.000001000.00000 87 D41 0.00038 0.00782 0.000001000.00000 88 D42 0.12176 -0.12031 0.000001000.00000 RFO step: Lambda0=2.345185483D-04 Lambda=-6.58810522D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05229721 RMS(Int)= 0.00222043 Iteration 2 RMS(Cart)= 0.00285775 RMS(Int)= 0.00083961 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00083960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60065 -0.00154 0.00000 0.01569 0.01583 2.61648 R2 4.17588 0.00506 0.00000 -0.20051 -0.20047 3.97541 R3 2.02545 0.00054 0.00000 0.00313 0.00313 2.02858 R4 2.02889 -0.00018 0.00000 -0.00050 -0.00050 2.02839 R5 2.60302 0.00416 0.00000 0.01610 0.01616 2.61918 R6 2.03831 -0.00255 0.00000 -0.00193 -0.00193 2.03638 R7 4.11602 0.00179 0.00000 -0.13131 -0.13136 3.98466 R8 2.02670 0.00039 0.00000 0.00230 0.00230 2.02900 R9 2.03062 -0.00035 0.00000 -0.00121 -0.00121 2.02941 R10 2.60236 0.00523 0.00000 0.01867 0.01859 2.62095 R11 2.02650 0.00049 0.00000 0.00273 0.00273 2.02923 R12 2.03028 -0.00033 0.00000 -0.00091 -0.00091 2.02937 R13 2.60130 -0.00147 0.00000 0.01773 0.01761 2.61890 R14 2.03789 -0.00248 0.00000 -0.00195 -0.00195 2.03595 R15 2.02985 -0.00037 0.00000 -0.00131 -0.00131 2.02854 R16 2.02609 0.00048 0.00000 0.00297 0.00297 2.02906 A1 1.72725 0.00224 0.00000 0.06574 0.06417 1.79141 A2 2.10108 -0.00017 0.00000 0.00037 -0.00317 2.09791 A3 2.08137 0.00019 0.00000 -0.00655 -0.00723 2.07414 A4 1.69663 0.00302 0.00000 0.04623 0.04605 1.74268 A5 1.61674 -0.00282 0.00000 -0.01903 -0.01857 1.59817 A6 2.03824 -0.00099 0.00000 -0.02984 -0.03047 2.00777 A7 2.10107 0.00579 0.00000 0.00632 0.00547 2.10654 A8 2.05869 -0.00302 0.00000 -0.00812 -0.00786 2.05083 A9 2.05988 -0.00306 0.00000 -0.00739 -0.00725 2.05263 A10 1.74440 0.00202 0.00000 0.04859 0.04702 1.79142 A11 2.10839 -0.00115 0.00000 -0.00903 -0.01070 2.09770 A12 2.08067 -0.00002 0.00000 -0.00949 -0.00983 2.07084 A13 1.70359 0.00336 0.00000 0.03361 0.03410 1.73769 A14 1.63173 -0.00276 0.00000 -0.01548 -0.01469 1.61704 A15 2.01564 0.00003 0.00000 -0.01035 -0.01082 2.00481 A16 1.75103 0.00172 0.00000 0.04592 0.04415 1.79518 A17 1.70427 0.00317 0.00000 0.03162 0.03227 1.73654 A18 1.61963 -0.00207 0.00000 -0.00591 -0.00518 1.61446 A19 2.10834 -0.00068 0.00000 -0.00668 -0.00841 2.09993 A20 2.08147 -0.00046 0.00000 -0.01130 -0.01169 2.06978 A21 2.01663 -0.00008 0.00000 -0.01258 -0.01326 2.00337 A22 2.09167 0.00622 0.00000 0.01041 0.00978 2.10145 A23 2.05827 -0.00264 0.00000 -0.00572 -0.00557 2.05270 A24 2.06681 -0.00378 0.00000 -0.01066 -0.01045 2.05636 A25 1.74507 0.00106 0.00000 0.05584 0.05415 1.79923 A26 1.61070 -0.00258 0.00000 -0.02322 -0.02258 1.58812 A27 1.70271 0.00322 0.00000 0.04417 0.04447 1.74719 A28 2.08017 0.00008 0.00000 -0.00936 -0.00955 2.07062 A29 2.10882 -0.00045 0.00000 -0.00431 -0.00709 2.10173 A30 2.02420 -0.00035 0.00000 -0.01806 -0.01847 2.00573 D1 -1.27045 0.00562 0.00000 0.10179 0.10238 -1.16807 D2 1.48849 0.00406 0.00000 0.07358 0.07389 1.56238 D3 -3.08337 0.00060 0.00000 0.00398 0.00465 -3.07872 D4 -0.32443 -0.00095 0.00000 -0.02424 -0.02384 -0.34827 D5 0.44246 0.00368 0.00000 0.11662 0.11641 0.55887 D6 -3.08178 0.00212 0.00000 0.08840 0.08792 -2.99386 D7 0.00218 -0.00001 0.00000 0.00323 0.00302 0.00521 D8 2.09953 -0.00036 0.00000 -0.00335 -0.00436 2.09517 D9 -2.14887 -0.00079 0.00000 -0.02068 -0.02258 -2.17146 D10 2.13875 0.00118 0.00000 0.03241 0.03427 2.17302 D11 -2.04709 0.00083 0.00000 0.02583 0.02689 -2.02020 D12 -0.01231 0.00040 0.00000 0.00850 0.00866 -0.00365 D13 -2.09509 0.00006 0.00000 0.00439 0.00514 -2.08995 D14 0.00226 -0.00029 0.00000 -0.00219 -0.00224 0.00001 D15 2.03704 -0.00072 0.00000 -0.01952 -0.02047 2.01657 D16 1.27499 -0.00568 0.00000 -0.11292 -0.11305 1.16194 D17 3.10989 -0.00066 0.00000 -0.04292 -0.04357 3.06632 D18 -0.46551 -0.00363 0.00000 -0.12111 -0.12079 -0.58631 D19 -1.48369 -0.00414 0.00000 -0.08453 -0.08441 -1.56810 D20 0.35121 0.00089 0.00000 -0.01453 -0.01493 0.33628 D21 3.05898 -0.00209 0.00000 -0.09273 -0.09215 2.96683 D22 0.00652 -0.00037 0.00000 -0.00032 -0.00003 0.00649 D23 2.15920 0.00038 0.00000 0.01521 0.01627 2.17547 D24 -2.09518 0.00032 0.00000 0.00521 0.00579 -2.08938 D25 -2.14416 -0.00071 0.00000 -0.01415 -0.01500 -2.15917 D26 0.00851 0.00003 0.00000 0.00138 0.00130 0.00981 D27 2.03732 -0.00002 0.00000 -0.00862 -0.00918 2.02815 D28 2.10918 -0.00069 0.00000 -0.00535 -0.00566 2.10352 D29 -2.02133 0.00005 0.00000 0.01018 0.01064 -2.01069 D30 0.00748 -0.00001 0.00000 0.00018 0.00017 0.00765 D31 -1.26352 0.00523 0.00000 0.10342 0.10387 -1.15965 D32 1.48877 0.00378 0.00000 0.08426 0.08430 1.57307 D33 -3.10366 0.00045 0.00000 0.03661 0.03744 -3.06622 D34 -0.35137 -0.00099 0.00000 0.01744 0.01787 -0.33350 D35 0.46691 0.00369 0.00000 0.12076 0.12051 0.58742 D36 -3.06398 0.00225 0.00000 0.10159 0.10094 -2.96304 D37 1.25537 -0.00543 0.00000 -0.09916 -0.09974 1.15563 D38 -0.46068 -0.00305 0.00000 -0.10241 -0.10225 -0.56293 D39 3.08980 -0.00096 0.00000 -0.00985 -0.01068 3.07912 D40 -1.49504 -0.00424 0.00000 -0.08102 -0.08122 -1.57626 D41 3.07210 -0.00186 0.00000 -0.08427 -0.08373 2.98837 D42 0.33939 0.00023 0.00000 0.00829 0.00784 0.34724 Item Value Threshold Converged? Maximum Force 0.006219 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.213137 0.001800 NO RMS Displacement 0.051987 0.001200 NO Predicted change in Energy=-3.983460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867827 -2.119414 1.577968 2 6 0 0.564479 -0.791988 1.828951 3 6 0 0.659397 0.157723 0.823929 4 6 0 -0.866321 -0.426875 -0.508958 5 6 0 -1.409647 -1.540925 0.113382 6 6 0 -0.662139 -2.699206 0.255632 7 1 0 0.356453 1.171152 1.008378 8 1 0 1.423469 0.043430 0.077986 9 1 0 -1.420843 0.491422 -0.557249 10 1 0 0.736416 -2.857895 2.345911 11 1 0 1.623508 -2.349349 0.851185 12 1 0 -0.171009 -0.575759 -1.313712 13 1 0 -0.092292 -0.579453 2.656429 14 1 0 -2.225688 -1.381806 0.798580 15 1 0 0.058872 -2.942448 -0.501523 16 1 0 -1.061505 -3.542110 0.787534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384584 0.000000 3 C 2.407773 1.386013 0.000000 4 C 3.198003 2.765197 2.108591 0.000000 5 C 2.768854 2.720526 2.769698 1.386946 0.000000 6 C 2.103694 2.759965 3.198666 2.406196 1.385864 7 H 3.378426 2.137881 1.073702 2.520154 3.357900 8 H 2.690089 2.121713 1.073918 2.410151 3.246225 9 H 4.075981 3.358957 2.519207 1.073822 2.140164 10 H 1.073480 2.136535 3.378804 4.077855 3.365143 11 H 1.073377 2.122013 2.686199 3.427119 3.224583 12 H 3.438585 3.234815 2.407712 1.073897 2.121878 13 H 2.111015 1.077608 2.113415 3.262219 3.021083 14 H 3.274347 3.032258 3.270246 2.114103 1.077376 15 H 2.378251 3.211110 3.424692 2.680326 2.121067 16 H 2.524119 3.360290 4.080637 3.379894 2.140193 6 7 8 9 10 6 C 0.000000 7 H 4.072325 0.000000 8 H 3.450126 1.809948 0.000000 9 H 3.378833 2.464144 2.948614 0.000000 10 H 2.520001 4.262228 3.746093 4.929505 0.000000 11 H 2.387732 3.744872 2.522547 4.395649 1.811010 12 H 2.685717 2.953306 2.205125 1.809197 4.407313 13 H 3.252984 2.445826 3.055141 3.638618 2.444274 14 H 2.115425 3.637179 3.983328 2.448475 3.653373 15 H 1.073456 4.392046 3.333680 3.739535 2.928156 16 H 1.073732 4.926888 4.419802 4.266960 2.475724 11 12 13 14 15 11 H 0.000000 12 H 3.324559 0.000000 13 H 3.055390 3.970923 0.000000 14 H 3.969284 3.055028 2.940536 0.000000 15 H 2.151667 2.512711 3.947057 3.056974 0.000000 16 H 2.938712 3.742654 3.634485 2.454050 1.810113 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 1.058583 1.198801 0.186141 2 6 0 1.357402 -0.003945 -0.431257 3 6 0 1.050251 -1.208952 0.180827 4 6 0 -1.058299 -1.198287 0.188624 5 6 0 -1.363106 0.005612 -0.428903 6 6 0 -1.045089 1.207865 0.182709 7 1 0 1.222026 -2.135323 -0.334116 8 1 0 1.103546 -1.270872 1.251633 9 1 0 -1.242040 -2.128144 -0.316053 10 1 0 1.247018 2.126807 -0.319484 11 1 0 1.086439 1.251609 1.257856 12 1 0 -1.101477 -1.251530 1.260331 13 1 0 1.460224 -0.000650 -1.503944 14 1 0 -1.480308 0.001837 -1.499879 15 1 0 -1.065206 1.260912 1.254665 16 1 0 -1.228677 2.138794 -0.319854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5271028 3.8779354 2.4394981 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 230.0967250787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000210 0.000576 -0.005403 Ang= -0.62 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) = -231.601518629 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 -0.002420812 0.003997814 0.002499356 2 6 0.006055511 0.000183652 -0.002266196 3 6 -0.002089784 -0.002486142 0.003781279 4 6 -0.002649971 -0.002789957 0.003554529 5 6 0.002899073 -0.001422993 -0.006163728 6 6 -0.003823413 0.003683068 0.000444863 7 1 0.001069871 0.000008500 0.001380137 8 1 0.000908525 0.000499469 0.000369891 9 1 -0.001465727 -0.001079831 -0.000623163 10 1 0.000797208 0.000650751 0.000876348 11 1 0.002334969 0.000463587 0.001615570 12 1 -0.000543706 -0.000119029 -0.000922592 13 1 0.002679975 0.000442528 0.000404359 14 1 -0.000558738 -0.001125662 -0.002217198 15 1 -0.001977902 -0.001241480 -0.002094815 16 1 -0.001215080 0.000335725 -0.000638639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006163728 RMS 0.002255189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007582650 RMS 0.001715674 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 --- -0.15910 0.00599 0.01438 0.01682 0.02021 Eigenvalues --- 0.02581 0.04180 0.04689 0.05266 0.06098 Eigenvalues --- 0.06198 0.06399 0.06561 0.06829 0.07013 Eigenvalues --- 0.07941 0.08121 0.08244 0.08536 0.08697 Eigenvalues --- 0.09360 0.09767 0.14707 0.14770 0.15792 Eigenvalues --- 0.17472 0.19150 0.30985 0.34336 0.34342 Eigenvalues --- 0.34351 0.34441 0.34445 0.34532 0.34537 Eigenvalues --- 0.34540 0.34598 0.37759 0.38528 0.40451 Eigenvalues --- 0.42989 0.510851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59208 -0.59184 0.16532 0.16361 -0.16115 R10 D33 D42 D17 D34 1 -0.16077 0.12911 0.11819 -0.11336 0.11159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02899 0.16361 -0.00200 -0.15910 2 R2 -0.51431 -0.59184 0.00008 0.00599 3 R3 -0.00240 -0.00002 -0.00018 0.01438 4 R4 -0.00286 -0.00217 -0.00332 0.01682 5 R5 -0.03918 -0.16115 0.00062 0.02021 6 R6 -0.00375 0.01319 0.00102 0.02581 7 R7 0.33048 0.59208 -0.00018 0.04180 8 R8 -0.00795 -0.00372 -0.00068 0.04689 9 R9 -0.00743 -0.00230 0.00002 0.05266 10 R10 -0.05572 -0.16077 0.00087 0.06098 11 R11 -0.00792 -0.00383 0.00009 0.06198 12 R12 -0.00743 -0.00177 -0.00077 0.06399 13 R13 0.03113 0.16532 0.00023 0.06561 14 R14 -0.00381 0.01201 0.00400 0.06829 15 R15 -0.00301 -0.00563 -0.00095 0.07013 16 R16 -0.00217 -0.00346 0.00057 0.07941 17 A1 0.17658 0.09629 0.00041 0.08121 18 A2 0.01883 -0.02731 0.00079 0.08244 19 A3 0.04000 -0.02564 0.00165 0.08536 20 A4 -0.02356 -0.02145 0.00193 0.08697 21 A5 -0.02922 0.03720 0.00157 0.09360 22 A6 -0.12585 -0.00120 0.00164 0.09767 23 A7 -0.02574 -0.03457 0.00064 0.14707 24 A8 -0.02085 0.02337 0.00014 0.14770 25 A9 -0.01153 0.00826 -0.00008 0.15792 26 A10 0.01950 -0.09886 -0.00492 0.17472 27 A11 0.00637 0.03367 0.00081 0.19150 28 A12 0.00306 0.03002 0.00279 0.30985 29 A13 -0.03937 -0.02243 0.00040 0.34336 30 A14 0.01504 -0.01536 0.00000 0.34342 31 A15 -0.00752 0.00461 0.00033 0.34351 32 A16 -0.00456 -0.10386 0.00051 0.34441 33 A17 -0.03621 -0.02414 -0.00012 0.34445 34 A18 0.02937 -0.01963 0.00056 0.34532 35 A19 0.01306 0.03688 0.00013 0.34537 36 A20 0.00241 0.03108 -0.00013 0.34540 37 A21 -0.00978 0.00584 0.00003 0.34598 38 A22 -0.01396 -0.03196 0.00044 0.37759 39 A23 0.00410 0.00153 0.00127 0.38528 40 A24 -0.02967 0.02188 -0.00019 0.40451 41 A25 0.15596 0.10808 -0.00036 0.42989 42 A26 -0.06820 0.03056 -0.01323 0.51085 43 A27 0.01963 -0.02725 0.000001000.00000 44 A28 -0.00018 -0.02841 0.000001000.00000 45 A29 -0.04271 -0.02282 0.000001000.00000 46 A30 -0.01264 -0.00369 0.000001000.00000 47 D1 0.14390 -0.07480 0.000001000.00000 48 D2 -0.01408 -0.08028 0.000001000.00000 49 D3 0.04172 -0.10318 0.000001000.00000 50 D4 -0.11626 -0.10866 0.000001000.00000 51 D5 0.22652 0.01827 0.000001000.00000 52 D6 0.06854 0.01279 0.000001000.00000 53 D7 -0.00363 0.00741 0.000001000.00000 54 D8 0.00108 0.00292 0.000001000.00000 55 D9 -0.02382 0.00260 0.000001000.00000 56 D10 0.07166 0.00426 0.000001000.00000 57 D11 0.07637 -0.00023 0.000001000.00000 58 D12 0.05147 -0.00055 0.000001000.00000 59 D13 -0.06558 0.00825 0.000001000.00000 60 D14 -0.06088 0.00376 0.000001000.00000 61 D15 -0.08577 0.00344 0.000001000.00000 62 D16 -0.22248 -0.03183 0.000001000.00000 63 D17 -0.25488 -0.11336 0.000001000.00000 64 D18 -0.25291 0.03545 0.000001000.00000 65 D19 -0.06222 -0.02976 0.000001000.00000 66 D20 -0.09462 -0.11129 0.000001000.00000 67 D21 -0.09265 0.03751 0.000001000.00000 68 D22 0.00001 -0.00084 0.000001000.00000 69 D23 -0.00156 -0.00737 0.000001000.00000 70 D24 -0.01015 -0.00856 0.000001000.00000 71 D25 0.00132 0.00638 0.000001000.00000 72 D26 -0.00025 -0.00015 0.000001000.00000 73 D27 -0.00884 -0.00134 0.000001000.00000 74 D28 0.01108 0.00785 0.000001000.00000 75 D29 0.00952 0.00132 0.000001000.00000 76 D30 0.00092 0.00013 0.000001000.00000 77 D31 0.18953 0.04299 0.000001000.00000 78 D32 0.07690 0.02547 0.000001000.00000 79 D33 0.23184 0.12911 0.000001000.00000 80 D34 0.11921 0.11159 0.000001000.00000 81 D35 0.22243 -0.03178 0.000001000.00000 82 D36 0.10980 -0.04930 0.000001000.00000 83 D37 -0.10183 0.06371 0.000001000.00000 84 D38 -0.11263 -0.02685 0.000001000.00000 85 D39 0.01380 0.09596 0.000001000.00000 86 D40 0.00332 0.08594 0.000001000.00000 87 D41 -0.00747 -0.00462 0.000001000.00000 88 D42 0.11896 0.11819 0.000001000.00000 RFO step: Lambda0=2.520520569D-05 Lambda=-1.58778620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02070252 RMS(Int)= 0.00040044 Iteration 2 RMS(Cart)= 0.00040768 RMS(Int)= 0.00027519 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61648 -0.00390 0.00000 -0.00169 -0.00166 2.61482 R2 3.97541 0.00758 0.00000 -0.01949 -0.01950 3.95590 R3 2.02858 0.00008 0.00000 0.00057 0.00057 2.02916 R4 2.02839 0.00045 0.00000 0.00161 0.00161 2.03000 R5 2.61918 -0.00414 0.00000 -0.00678 -0.00676 2.61243 R6 2.03638 -0.00124 0.00000 0.00132 0.00132 2.03771 R7 3.98466 0.00569 0.00000 -0.00054 -0.00052 3.98414 R8 2.02900 -0.00006 0.00000 0.00025 0.00025 2.02925 R9 2.02941 0.00034 0.00000 0.00138 0.00138 2.03079 R10 2.62095 -0.00466 0.00000 -0.01013 -0.01014 2.61081 R11 2.02923 -0.00014 0.00000 -0.00004 -0.00004 2.02919 R12 2.02937 0.00036 0.00000 0.00155 0.00155 2.03092 R13 2.61890 -0.00471 0.00000 -0.00350 -0.00354 2.61536 R14 2.03595 -0.00115 0.00000 0.00139 0.00139 2.03733 R15 2.02854 0.00043 0.00000 0.00172 0.00172 2.03026 R16 2.02906 -0.00013 0.00000 0.00006 0.00006 2.02912 A1 1.79141 0.00070 0.00000 0.02260 0.02267 1.81408 A2 2.09791 -0.00082 0.00000 -0.01224 -0.01312 2.08479 A3 2.07414 -0.00042 0.00000 -0.00897 -0.00995 2.06419 A4 1.74268 0.00178 0.00000 0.02306 0.02317 1.76585 A5 1.59817 0.00014 0.00000 0.02648 0.02655 1.62472 A6 2.00777 0.00000 0.00000 -0.01328 -0.01427 1.99350 A7 2.10654 0.00091 0.00000 -0.01360 -0.01371 2.09283 A8 2.05083 -0.00034 0.00000 0.00316 0.00317 2.05400 A9 2.05263 -0.00079 0.00000 0.00539 0.00539 2.05801 A10 1.79142 0.00093 0.00000 0.01932 0.01938 1.81081 A11 2.09770 -0.00119 0.00000 -0.01123 -0.01161 2.08609 A12 2.07084 0.00016 0.00000 -0.00368 -0.00399 2.06685 A13 1.73769 0.00182 0.00000 0.01592 0.01598 1.75366 A14 1.61704 -0.00090 0.00000 0.00544 0.00547 1.62252 A15 2.00481 0.00012 0.00000 -0.00522 -0.00547 1.99934 A16 1.79518 0.00105 0.00000 0.01625 0.01628 1.81146 A17 1.73654 0.00168 0.00000 0.01603 0.01616 1.75270 A18 1.61446 -0.00077 0.00000 0.00851 0.00850 1.62296 A19 2.09993 -0.00110 0.00000 -0.01306 -0.01344 2.08649 A20 2.06978 -0.00008 0.00000 -0.00250 -0.00276 2.06703 A21 2.00337 0.00021 0.00000 -0.00443 -0.00472 1.99865 A22 2.10145 0.00119 0.00000 -0.01265 -0.01261 2.08884 A23 2.05270 -0.00058 0.00000 0.00562 0.00558 2.05828 A24 2.05636 -0.00077 0.00000 0.00402 0.00397 2.06033 A25 1.79923 0.00053 0.00000 0.01944 0.01944 1.81867 A26 1.58812 0.00054 0.00000 0.02999 0.03005 1.61817 A27 1.74719 0.00164 0.00000 0.02057 0.02078 1.76796 A28 2.07062 -0.00040 0.00000 -0.00812 -0.00903 2.06159 A29 2.10173 -0.00095 0.00000 -0.01569 -0.01643 2.08530 A30 2.00573 0.00007 0.00000 -0.00952 -0.01052 1.99521 D1 -1.16807 0.00244 0.00000 0.03466 0.03463 -1.13344 D2 1.56238 0.00165 0.00000 0.02257 0.02256 1.58495 D3 -3.07872 0.00012 0.00000 -0.00423 -0.00395 -3.08268 D4 -0.34827 -0.00067 0.00000 -0.01632 -0.01602 -0.36429 D5 0.55887 0.00289 0.00000 0.07659 0.07629 0.63517 D6 -2.99386 0.00210 0.00000 0.06450 0.06423 -2.92963 D7 0.00521 -0.00007 0.00000 0.00057 0.00048 0.00569 D8 2.09517 -0.00026 0.00000 0.00343 0.00345 2.09863 D9 -2.17146 0.00009 0.00000 0.00203 0.00203 -2.16942 D10 2.17302 -0.00002 0.00000 0.00442 0.00439 2.17741 D11 -2.02020 -0.00021 0.00000 0.00729 0.00736 -2.01284 D12 -0.00365 0.00015 0.00000 0.00589 0.00594 0.00229 D13 -2.08995 0.00021 0.00000 -0.00105 -0.00117 -2.09112 D14 0.00001 0.00002 0.00000 0.00181 0.00180 0.00181 D15 2.01657 0.00037 0.00000 0.00041 0.00038 2.01695 D16 1.16194 -0.00218 0.00000 -0.03783 -0.03776 1.12418 D17 3.06632 0.00020 0.00000 -0.00966 -0.00977 3.05655 D18 -0.58631 -0.00173 0.00000 -0.05458 -0.05449 -0.64080 D19 -1.56810 -0.00149 0.00000 -0.02521 -0.02516 -1.59326 D20 0.33628 0.00089 0.00000 0.00295 0.00284 0.33912 D21 2.96683 -0.00104 0.00000 -0.04196 -0.04188 2.92495 D22 0.00649 -0.00019 0.00000 0.00278 0.00286 0.00935 D23 2.17547 -0.00035 0.00000 0.00066 0.00080 2.17626 D24 -2.08938 -0.00008 0.00000 -0.00004 0.00003 -2.08935 D25 -2.15917 0.00007 0.00000 0.00198 0.00189 -2.15727 D26 0.00981 -0.00009 0.00000 -0.00015 -0.00017 0.00964 D27 2.02815 0.00018 0.00000 -0.00085 -0.00093 2.02721 D28 2.10352 -0.00011 0.00000 0.00406 0.00408 2.10760 D29 -2.01069 -0.00027 0.00000 0.00194 0.00201 -2.00868 D30 0.00765 0.00000 0.00000 0.00124 0.00125 0.00890 D31 -1.15965 0.00191 0.00000 0.02857 0.02856 -1.13109 D32 1.57307 0.00128 0.00000 0.02158 0.02155 1.59462 D33 -3.06622 -0.00043 0.00000 0.00314 0.00331 -3.06291 D34 -0.33350 -0.00106 0.00000 -0.00385 -0.00371 -0.33721 D35 0.58742 0.00160 0.00000 0.04749 0.04745 0.63487 D36 -2.96304 0.00097 0.00000 0.04050 0.04043 -2.92261 D37 1.15563 -0.00204 0.00000 -0.02835 -0.02833 1.12730 D38 -0.56293 -0.00286 0.00000 -0.07265 -0.07238 -0.63531 D39 3.07912 -0.00005 0.00000 0.00388 0.00357 3.08269 D40 -1.57626 -0.00145 0.00000 -0.02170 -0.02166 -1.59792 D41 2.98837 -0.00227 0.00000 -0.06599 -0.06572 2.92265 D42 0.34724 0.00054 0.00000 0.01053 0.01023 0.35747 Item Value Threshold Converged? Maximum Force 0.007583 0.000450 NO RMS Force 0.001716 0.000300 NO Maximum Displacement 0.086232 0.001800 NO RMS Displacement 0.020754 0.001200 NO Predicted change in Energy=-8.055672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861429 -2.114255 1.573970 2 6 0 0.584558 -0.785294 1.842008 3 6 0 0.657195 0.152009 0.828441 4 6 0 -0.865869 -0.434173 -0.506349 5 6 0 -1.421717 -1.546281 0.096156 6 6 0 -0.660482 -2.690824 0.257319 7 1 0 0.365441 1.166747 1.024161 8 1 0 1.426482 0.043836 0.085899 9 1 0 -1.433398 0.475504 -0.565090 10 1 0 0.749971 -2.844360 2.353415 11 1 0 1.638130 -2.339559 0.866902 12 1 0 -0.175967 -0.582476 -1.316938 13 1 0 -0.046660 -0.565842 2.688265 14 1 0 -2.258104 -1.396134 0.759658 15 1 0 0.037565 -2.948020 -0.517822 16 1 0 -1.077598 -3.534379 0.774429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383705 0.000000 3 C 2.394468 1.382437 0.000000 4 C 3.183388 2.782410 2.108316 0.000000 5 C 2.778360 2.766268 2.782500 1.381581 0.000000 6 C 2.093374 2.773519 3.184989 2.391202 1.383991 7 H 3.363520 2.127757 1.073834 2.534074 3.378706 8 H 2.681603 2.116651 1.074650 2.415393 3.262027 9 H 4.068004 3.384653 2.533210 1.073803 2.127205 10 H 1.073784 2.128063 3.363389 4.074088 3.390642 11 H 1.074231 2.115795 2.677989 3.433122 3.253614 12 H 3.432184 3.255530 2.415839 1.074715 2.116046 13 H 2.112785 1.078307 2.114160 3.300607 3.093715 14 H 3.303073 3.102472 3.301583 2.113401 1.078111 15 H 2.397814 3.247365 3.436065 2.671282 2.114555 16 H 2.532952 3.385255 4.074541 3.361027 2.128616 6 7 8 9 10 6 C 0.000000 7 H 4.064655 0.000000 8 H 3.444295 1.807505 0.000000 9 H 3.361457 2.497870 2.964631 0.000000 10 H 2.531120 4.243084 3.733761 4.930139 0.000000 11 H 2.403871 3.733450 2.517009 4.405618 1.803711 12 H 2.675476 2.972146 2.219924 1.807133 4.409646 13 H 3.286613 2.437404 3.051912 3.686701 2.436881 14 H 2.116829 3.677134 4.012935 2.436828 3.699451 15 H 1.074366 4.406418 3.353322 3.726457 2.960113 16 H 1.073766 4.923953 4.421325 4.242649 2.511838 11 12 13 14 15 11 H 0.000000 12 H 3.338779 0.000000 13 H 3.049911 4.007325 0.000000 14 H 4.010261 3.051162 3.049491 0.000000 15 H 2.202157 2.505989 3.995105 3.051295 0.000000 16 H 2.968387 3.728336 3.679376 2.442520 1.804804 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 1.051640 1.192969 0.184788 2 6 0 1.382439 -0.003721 -0.426066 3 6 0 1.050173 -1.201492 0.178977 4 6 0 -1.058101 -1.190925 0.187217 5 6 0 -1.383820 0.003513 -0.425963 6 6 0 -1.041715 1.200208 0.179277 7 1 0 1.238814 -2.124713 -0.335994 8 1 0 1.109585 -1.267324 1.249962 9 1 0 -1.258975 -2.117247 -0.317390 10 1 0 1.264281 2.118251 -0.316858 11 1 0 1.106915 1.249675 1.256097 12 1 0 -1.110224 -1.246669 1.259219 13 1 0 1.519073 0.000737 -1.495673 14 1 0 -1.530417 -0.000667 -1.494053 15 1 0 -1.095214 1.259261 1.250685 16 1 0 -1.247532 2.125378 -0.325373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767706 3.8277957 2.4294898 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 230.0015112282 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 0.000551 -0.000322 Ang= 0.08 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) = -231.602183676 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.001022001 -0.002452811 0.003618464 2 6 -0.001397597 0.000707455 -0.003993452 3 6 0.001825186 0.003149552 0.004766348 4 6 -0.005686817 0.001285975 -0.002131970 5 6 0.003587462 0.001915355 -0.000143759 6 6 -0.002356875 -0.003792140 0.000614760 7 1 0.000303446 0.000489612 0.000035680 8 1 -0.000888698 -0.000240578 -0.000868240 9 1 -0.000219932 0.000375591 -0.000401915 10 1 -0.000362033 -0.000496273 0.000308971 11 1 0.000029925 -0.000225337 -0.000672859 12 1 0.000935581 0.000420401 0.000817920 13 1 0.002132371 0.000257213 -0.000646333 14 1 0.000600014 -0.000737299 -0.001796190 15 1 0.000459085 -0.000210978 -0.000020258 16 1 0.000016880 -0.000445737 0.000512832 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686817 RMS 0.001852914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005377238 RMS 0.001262289 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 --- -0.15971 0.00590 0.00891 0.01403 0.02026 Eigenvalues --- 0.02859 0.04283 0.04550 0.05339 0.06058 Eigenvalues --- 0.06171 0.06492 0.06667 0.07040 0.07121 Eigenvalues --- 0.07905 0.08141 0.08259 0.08561 0.08782 Eigenvalues --- 0.09694 0.10027 0.14637 0.14688 0.16076 Eigenvalues --- 0.18089 0.19224 0.31099 0.34337 0.34342 Eigenvalues --- 0.34351 0.34440 0.34448 0.34531 0.34537 Eigenvalues --- 0.34543 0.34598 0.38246 0.38624 0.40490 Eigenvalues --- 0.43025 0.507481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.59790 -0.58901 -0.16712 -0.16561 0.16014 R10 D33 D42 D17 D20 1 0.15972 -0.12751 -0.11595 0.11297 0.11039 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02815 -0.16561 -0.00122 -0.15971 2 R2 -0.50297 0.59790 0.00016 0.00590 3 R3 -0.00207 -0.00053 0.00161 0.00891 4 R4 -0.00236 0.00160 0.00006 0.01403 5 R5 -0.03819 0.16014 -0.00006 0.02026 6 R6 -0.00334 -0.01256 -0.00057 0.02859 7 R7 0.32799 -0.58901 0.00000 0.04283 8 R8 -0.00753 0.00334 0.00098 0.04550 9 R9 -0.00689 0.00215 0.00014 0.05339 10 R10 -0.05599 0.15972 -0.00059 0.06058 11 R11 -0.00754 0.00342 0.00005 0.06171 12 R12 -0.00688 0.00165 0.00005 0.06492 13 R13 0.03048 -0.16712 -0.00017 0.06667 14 R14 -0.00339 -0.01139 -0.00051 0.07040 15 R15 -0.00251 0.00514 -0.00022 0.07121 16 R16 -0.00190 0.00293 0.00004 0.07905 17 A1 0.17739 -0.09906 -0.00030 0.08141 18 A2 0.01490 0.03252 -0.00006 0.08259 19 A3 0.03560 0.03057 -0.00020 0.08561 20 A4 -0.02376 0.01636 -0.00053 0.08782 21 A5 -0.02395 -0.04087 -0.00136 0.09694 22 A6 -0.13168 0.00602 -0.00052 0.10027 23 A7 -0.02884 0.03063 -0.00026 0.14637 24 A8 -0.02072 -0.02131 0.00004 0.14688 25 A9 -0.01164 -0.00623 0.00043 0.16076 26 A10 0.02161 0.09575 0.00259 0.18089 27 A11 0.00396 -0.03416 -0.00065 0.19224 28 A12 0.00199 -0.03171 0.00621 0.31099 29 A13 -0.03587 0.01952 0.00069 0.34337 30 A14 0.02018 0.01588 -0.00011 0.34342 31 A15 -0.00958 -0.00535 0.00007 0.34351 32 A16 -0.00416 0.10150 0.00038 0.34440 33 A17 -0.03268 0.02120 0.00050 0.34448 34 A18 0.03568 0.01960 0.00017 0.34531 35 A19 0.01048 -0.03729 0.00001 0.34537 36 A20 0.00225 -0.03305 0.00043 0.34543 37 A21 -0.01195 -0.00688 -0.00003 0.34598 38 A22 -0.01407 0.02812 0.00711 0.38246 39 A23 0.00413 0.00010 0.00369 0.38624 40 A24 -0.03048 -0.01975 0.00203 0.40490 41 A25 0.15320 -0.10968 0.00316 0.43025 42 A26 -0.06105 -0.03469 -0.00249 0.50748 43 A27 0.02426 0.02299 0.000001000.00000 44 A28 -0.00486 0.03302 0.000001000.00000 45 A29 -0.04888 0.02765 0.000001000.00000 46 A30 -0.01472 0.00796 0.000001000.00000 47 D1 0.14549 0.06833 0.000001000.00000 48 D2 -0.01399 0.07445 0.000001000.00000 49 D3 0.04256 0.10187 0.000001000.00000 50 D4 -0.11693 0.10800 0.000001000.00000 51 D5 0.23592 -0.02859 0.000001000.00000 52 D6 0.07644 -0.02246 0.000001000.00000 53 D7 -0.00388 -0.00761 0.000001000.00000 54 D8 0.00221 -0.00596 0.000001000.00000 55 D9 -0.02425 -0.00282 0.000001000.00000 56 D10 0.07495 -0.00499 0.000001000.00000 57 D11 0.08104 -0.00335 0.000001000.00000 58 D12 0.05457 -0.00021 0.000001000.00000 59 D13 -0.07030 -0.00626 0.000001000.00000 60 D14 -0.06421 -0.00461 0.000001000.00000 61 D15 -0.09068 -0.00147 0.000001000.00000 62 D16 -0.22319 0.03812 0.000001000.00000 63 D17 -0.25084 0.11297 0.000001000.00000 64 D18 -0.26090 -0.02693 0.000001000.00000 65 D19 -0.06118 0.03553 0.000001000.00000 66 D20 -0.08882 0.11039 0.000001000.00000 67 D21 -0.09889 -0.02952 0.000001000.00000 68 D22 0.00097 0.00059 0.000001000.00000 69 D23 -0.00289 0.00795 0.000001000.00000 70 D24 -0.01176 0.00846 0.000001000.00000 71 D25 0.00331 -0.00731 0.000001000.00000 72 D26 -0.00055 0.00004 0.000001000.00000 73 D27 -0.00943 0.00056 0.000001000.00000 74 D28 0.01376 -0.00832 0.000001000.00000 75 D29 0.00990 -0.00097 0.000001000.00000 76 D30 0.00102 -0.00045 0.000001000.00000 77 D31 0.18781 -0.04798 0.000001000.00000 78 D32 0.07520 -0.03074 0.000001000.00000 79 D33 0.22639 -0.12751 0.000001000.00000 80 D34 0.11378 -0.11026 0.000001000.00000 81 D35 0.22864 0.02451 0.000001000.00000 82 D36 0.11603 0.04176 0.000001000.00000 83 D37 -0.10164 -0.05857 0.000001000.00000 84 D38 -0.11816 0.03588 0.000001000.00000 85 D39 0.01337 -0.09400 0.000001000.00000 86 D40 0.00297 -0.08052 0.000001000.00000 87 D41 -0.01355 0.01394 0.000001000.00000 88 D42 0.11797 -0.11595 0.000001000.00000 RFO step: Lambda0=9.259739959D-06 Lambda=-7.21945935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02128306 RMS(Int)= 0.00033320 Iteration 2 RMS(Cart)= 0.00033132 RMS(Int)= 0.00008023 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 0.00294 0.00000 0.01004 0.01003 2.62485 R2 3.95590 0.00093 0.00000 -0.04049 -0.04050 3.91540 R3 2.02916 0.00060 0.00000 0.00292 0.00292 2.03208 R4 2.03000 0.00051 0.00000 0.00280 0.00280 2.03280 R5 2.61243 0.00025 0.00000 0.00557 0.00554 2.61797 R6 2.03771 -0.00170 0.00000 -0.00437 -0.00437 2.03334 R7 3.98414 0.00294 0.00000 -0.03711 -0.03710 3.94704 R8 2.02925 0.00039 0.00000 0.00208 0.00208 2.03133 R9 2.03079 -0.00001 0.00000 0.00050 0.00050 2.03129 R10 2.61081 0.00106 0.00000 0.00691 0.00695 2.61775 R11 2.02919 0.00046 0.00000 0.00230 0.00230 2.03149 R12 2.03092 -0.00007 0.00000 0.00027 0.00027 2.03119 R13 2.61536 0.00284 0.00000 0.01004 0.01005 2.62541 R14 2.03733 -0.00167 0.00000 -0.00432 -0.00432 2.03301 R15 2.03026 0.00036 0.00000 0.00235 0.00235 2.03261 R16 2.02912 0.00059 0.00000 0.00295 0.00295 2.03207 A1 1.81408 -0.00064 0.00000 0.00673 0.00650 1.82059 A2 2.08479 0.00017 0.00000 -0.00216 -0.00227 2.08252 A3 2.06419 0.00018 0.00000 -0.00070 -0.00075 2.06343 A4 1.76585 0.00065 0.00000 0.01282 0.01293 1.77877 A5 1.62472 -0.00069 0.00000 0.00583 0.00587 1.63059 A6 1.99350 0.00003 0.00000 -0.01151 -0.01163 1.98187 A7 2.09283 0.00515 0.00000 0.02499 0.02473 2.11756 A8 2.05400 -0.00207 0.00000 -0.00721 -0.00727 2.04673 A9 2.05801 -0.00270 0.00000 -0.00777 -0.00784 2.05017 A10 1.81081 -0.00096 0.00000 0.00422 0.00397 1.81477 A11 2.08609 0.00004 0.00000 0.00000 -0.00011 2.08598 A12 2.06685 0.00055 0.00000 -0.00104 -0.00105 2.06580 A13 1.75366 0.00125 0.00000 0.02061 0.02067 1.77434 A14 1.62252 -0.00117 0.00000 -0.01462 -0.01454 1.60797 A15 1.99934 -0.00013 0.00000 -0.00501 -0.00494 1.99440 A16 1.81146 -0.00114 0.00000 0.00145 0.00129 1.81275 A17 1.75270 0.00116 0.00000 0.02051 0.02055 1.77326 A18 1.62296 -0.00103 0.00000 -0.01335 -0.01334 1.60962 A19 2.08649 0.00036 0.00000 0.00122 0.00111 2.08760 A20 2.06703 0.00030 0.00000 -0.00209 -0.00210 2.06493 A21 1.99865 -0.00013 0.00000 -0.00427 -0.00420 1.99446 A22 2.08884 0.00538 0.00000 0.02741 0.02718 2.11602 A23 2.05828 -0.00247 0.00000 -0.00584 -0.00596 2.05233 A24 2.06033 -0.00257 0.00000 -0.01018 -0.01035 2.04998 A25 1.81867 -0.00110 0.00000 -0.00048 -0.00066 1.81801 A26 1.61817 -0.00043 0.00000 0.00958 0.00964 1.62781 A27 1.76796 0.00081 0.00000 0.01073 0.01081 1.77877 A28 2.06159 0.00029 0.00000 0.00095 0.00092 2.06251 A29 2.08530 0.00025 0.00000 -0.00445 -0.00444 2.08085 A30 1.99521 -0.00013 0.00000 -0.00729 -0.00741 1.98779 D1 -1.13344 0.00088 0.00000 0.02271 0.02278 -1.11066 D2 1.58495 0.00118 0.00000 0.04629 0.04632 1.63127 D3 -3.08268 0.00044 0.00000 0.00301 0.00310 -3.07957 D4 -0.36429 0.00074 0.00000 0.02658 0.02665 -0.33764 D5 0.63517 -0.00026 0.00000 0.03343 0.03341 0.66858 D6 -2.92963 0.00004 0.00000 0.05701 0.05695 -2.87268 D7 0.00569 -0.00005 0.00000 -0.00005 -0.00005 0.00564 D8 2.09863 -0.00011 0.00000 0.00392 0.00388 2.10251 D9 -2.16942 -0.00023 0.00000 0.00032 0.00033 -2.16909 D10 2.17741 0.00016 0.00000 0.00591 0.00594 2.18334 D11 -2.01284 0.00010 0.00000 0.00988 0.00987 -2.00297 D12 0.00229 -0.00002 0.00000 0.00628 0.00632 0.00861 D13 -2.09112 0.00012 0.00000 -0.00256 -0.00254 -2.09366 D14 0.00181 0.00006 0.00000 0.00141 0.00139 0.00321 D15 2.01695 -0.00006 0.00000 -0.00219 -0.00216 2.01479 D16 1.12418 -0.00096 0.00000 -0.02425 -0.02430 1.09988 D17 3.05655 -0.00006 0.00000 0.00433 0.00426 3.06082 D18 -0.64080 0.00080 0.00000 -0.00900 -0.00899 -0.64979 D19 -1.59326 -0.00142 0.00000 -0.04804 -0.04805 -1.64130 D20 0.33912 -0.00051 0.00000 -0.01945 -0.01948 0.31964 D21 2.92495 0.00035 0.00000 -0.03278 -0.03273 2.89222 D22 0.00935 -0.00025 0.00000 0.00083 0.00086 0.01021 D23 2.17626 0.00019 0.00000 0.01137 0.01149 2.18776 D24 -2.08935 -0.00001 0.00000 0.00693 0.00695 -2.08240 D25 -2.15727 -0.00045 0.00000 -0.00950 -0.00959 -2.16686 D26 0.00964 -0.00001 0.00000 0.00105 0.00104 0.01068 D27 2.02721 -0.00021 0.00000 -0.00340 -0.00350 2.02372 D28 2.10760 -0.00023 0.00000 -0.00399 -0.00399 2.10360 D29 -2.00868 0.00021 0.00000 0.00655 0.00664 -2.00203 D30 0.00890 0.00001 0.00000 0.00210 0.00210 0.01100 D31 -1.13109 0.00097 0.00000 0.01644 0.01649 -1.11460 D32 1.59462 0.00120 0.00000 0.04356 0.04362 1.63824 D33 -3.06291 0.00015 0.00000 -0.01066 -0.01064 -3.07355 D34 -0.33721 0.00038 0.00000 0.01645 0.01650 -0.32071 D35 0.63487 -0.00084 0.00000 0.00065 0.00064 0.63551 D36 -2.92261 -0.00061 0.00000 0.02776 0.02778 -2.89483 D37 1.12730 -0.00089 0.00000 -0.01789 -0.01792 1.10938 D38 -0.63531 0.00017 0.00000 -0.02935 -0.02934 -0.66465 D39 3.08269 -0.00054 0.00000 -0.00701 -0.00709 3.07560 D40 -1.59792 -0.00115 0.00000 -0.04606 -0.04604 -1.64396 D41 2.92265 -0.00009 0.00000 -0.05753 -0.05746 2.86520 D42 0.35747 -0.00080 0.00000 -0.03519 -0.03521 0.32226 Item Value Threshold Converged? Maximum Force 0.005377 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.082278 0.001800 NO RMS Displacement 0.021201 0.001200 NO Predicted change in Energy=-3.690708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851459 -2.127218 1.571316 2 6 0 0.590747 -0.787464 1.829079 3 6 0 0.644487 0.163347 0.822937 4 6 0 -0.862682 -0.417594 -0.501281 5 6 0 -1.406532 -1.546419 0.089409 6 6 0 -0.653429 -2.700234 0.267509 7 1 0 0.365001 1.178721 1.038312 8 1 0 1.402192 0.064514 0.066925 9 1 0 -1.448809 0.481010 -0.569353 10 1 0 0.744569 -2.846375 2.363604 11 1 0 1.635087 -2.368201 0.874892 12 1 0 -0.162414 -0.550405 -1.305833 13 1 0 -0.003121 -0.558850 2.696733 14 1 0 -2.266122 -1.412530 0.722320 15 1 0 0.039173 -2.979164 -0.506724 16 1 0 -1.088628 -3.536636 0.784578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389011 0.000000 3 C 2.418594 1.385371 0.000000 4 C 3.186966 2.771252 2.088685 0.000000 5 C 2.762589 2.755283 2.769123 1.385256 0.000000 6 C 2.071942 2.764988 3.192676 2.417700 1.389307 7 H 3.383780 2.131234 1.074934 2.534911 3.386020 8 H 2.714809 2.118843 1.074913 2.384311 3.237984 9 H 4.083693 3.394303 2.534022 1.075019 2.132187 10 H 1.075330 2.132720 3.382617 4.085316 3.389556 11 H 1.075710 2.121284 2.718956 3.455079 3.247116 12 H 3.433986 3.232820 2.385831 1.074858 2.118154 13 H 2.111078 1.075996 2.109995 3.314528 3.121377 14 H 3.309212 3.126871 3.311368 2.111100 1.075824 15 H 2.388277 3.250193 3.465513 2.715698 2.120896 16 H 2.523757 3.386624 4.085955 3.381258 2.131967 6 7 8 9 10 6 C 0.000000 7 H 4.083825 0.000000 8 H 3.451035 1.805772 0.000000 9 H 3.384269 2.522160 2.950682 0.000000 10 H 2.523761 4.254629 3.765697 4.948195 0.000000 11 H 2.390913 3.771005 2.573937 4.440074 1.799427 12 H 2.708923 2.960246 2.170387 1.805833 4.422541 13 H 3.302962 2.430026 3.046207 3.720032 2.429565 14 H 2.113247 3.706378 4.008457 2.433498 3.716717 15 H 1.075610 4.447618 3.383913 3.767070 2.958716 16 H 1.075326 4.940850 4.437058 4.254919 2.516028 11 12 13 14 15 11 H 0.000000 12 H 3.360201 0.000000 13 H 3.045748 4.005744 0.000000 14 H 4.019455 3.046679 3.122219 0.000000 15 H 2.197517 2.564777 4.015202 3.046191 0.000000 16 H 2.965135 3.761019 3.701604 2.429443 1.802823 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 1.024334 1.217029 0.180181 2 6 0 1.378731 0.011620 -0.412056 3 6 0 1.055056 -1.201361 0.173747 4 6 0 -1.033560 -1.216451 0.181693 5 6 0 -1.376435 -0.013814 -0.414155 6 6 0 -1.047538 1.201196 0.173853 7 1 0 1.276983 -2.116137 -0.345307 8 1 0 1.099647 -1.279139 1.244914 9 1 0 -1.244989 -2.140120 -0.326046 10 1 0 1.240896 2.138313 -0.330379 11 1 0 1.084751 1.294746 1.251377 12 1 0 -1.070718 -1.283025 1.253843 13 1 0 1.559804 0.017885 -1.472688 14 1 0 -1.562210 -0.017876 -1.473810 15 1 0 -1.112715 1.281392 1.244487 16 1 0 -1.274972 2.114646 -0.345963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5210350 3.8781110 2.4219980 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 229.8420418798 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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000406 0.000499 -0.006102 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602195185 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.002889009 0.001401739 0.001246979 2 6 0.001752450 0.002099813 -0.001447963 3 6 0.005643547 -0.001564502 0.007015006 4 6 -0.006325855 -0.005938490 -0.002738261 5 6 0.000331161 0.001124249 -0.003980233 6 6 -0.001861479 0.000795874 -0.001962546 7 1 -0.000285340 -0.000646177 0.000246976 8 1 -0.000619528 -0.000205389 -0.000332192 9 1 0.000100969 -0.000555791 0.000707399 10 1 -0.000899136 0.000891776 0.000061701 11 1 -0.001023520 0.000368425 -0.000873187 12 1 0.000373783 0.000177957 0.000493983 13 1 -0.000654255 0.000144568 -0.000043193 14 1 0.000211880 0.000456627 0.000811227 15 1 0.000505164 0.000621704 0.000715295 16 1 -0.000138849 0.000827617 0.000079007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015006 RMS 0.002150618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006852180 RMS 0.001234433 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16099 0.00591 0.01178 0.01393 0.01996 Eigenvalues --- 0.02910 0.04196 0.04501 0.05334 0.06077 Eigenvalues --- 0.06203 0.06503 0.06728 0.07052 0.07343 Eigenvalues --- 0.07864 0.08135 0.08270 0.08597 0.08794 Eigenvalues --- 0.09772 0.10115 0.14835 0.14898 0.16113 Eigenvalues --- 0.18801 0.19475 0.31033 0.34342 0.34344 Eigenvalues --- 0.34354 0.34442 0.34455 0.34533 0.34537 Eigenvalues --- 0.34546 0.34598 0.38371 0.38657 0.40608 Eigenvalues --- 0.43041 0.511681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.62136 -0.56552 -0.16872 -0.16760 0.15881 R10 D33 D20 D34 A25 1 0.15879 -0.12152 0.11909 -0.11712 -0.11393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02922 -0.16760 -0.00355 -0.16099 2 R2 -0.50296 0.62136 -0.00008 0.00591 3 R3 -0.00160 -0.00150 -0.00096 0.01178 4 R4 -0.00190 0.00044 -0.00009 0.01393 5 R5 -0.03684 0.15881 0.00001 0.01996 6 R6 -0.00380 -0.01186 -0.00090 0.02910 7 R7 0.32294 -0.56552 0.00004 0.04196 8 R8 -0.00711 0.00270 -0.00073 0.04501 9 R9 -0.00669 0.00187 -0.00006 0.05334 10 R10 -0.05429 0.15879 0.00094 0.06077 11 R11 -0.00709 0.00279 0.00060 0.06203 12 R12 -0.00670 0.00141 -0.00014 0.06503 13 R13 0.03143 -0.16872 0.00014 0.06728 14 R14 -0.00385 -0.01070 0.00014 0.07052 15 R15 -0.00210 0.00415 0.00142 0.07343 16 R16 -0.00142 0.00200 -0.00024 0.07864 17 A1 0.17472 -0.10759 -0.00052 0.08135 18 A2 0.01396 0.03815 -0.00041 0.08270 19 A3 0.03518 0.03384 -0.00015 0.08597 20 A4 -0.02152 0.00533 0.00024 0.08794 21 A5 -0.02334 -0.04627 0.00098 0.09772 22 A6 -0.13481 0.01527 0.00130 0.10115 23 A7 -0.02607 0.02430 0.00054 0.14835 24 A8 -0.01914 -0.02041 -0.00002 0.14898 25 A9 -0.01080 -0.00492 -0.00016 0.16113 26 A10 0.01913 0.08738 0.00519 0.18801 27 A11 0.00412 -0.03239 0.00246 0.19475 28 A12 0.00181 -0.02983 0.00011 0.31033 29 A13 -0.03215 0.00720 -0.00010 0.34342 30 A14 0.02194 0.02190 -0.00028 0.34344 31 A15 -0.01119 -0.00227 -0.00048 0.34354 32 A16 -0.00649 0.09524 -0.00010 0.34442 33 A17 -0.02917 0.00862 -0.00053 0.34455 34 A18 0.03754 0.02457 -0.00028 0.34533 35 A19 0.01091 -0.03564 -0.00007 0.34537 36 A20 0.00186 -0.03095 -0.00036 0.34546 37 A21 -0.01346 -0.00431 0.00002 0.34598 38 A22 -0.00985 0.02095 -0.00160 0.38371 39 A23 0.00337 0.00013 -0.00174 0.38657 40 A24 -0.02932 -0.01809 -0.00147 0.40608 41 A25 0.14804 -0.11393 0.00060 0.43041 42 A26 -0.05918 -0.04227 -0.00839 0.51168 43 A27 0.02844 0.01343 0.000001000.00000 44 A28 -0.00535 0.03480 0.000001000.00000 45 A29 -0.05011 0.03431 0.000001000.00000 46 A30 -0.01586 0.01425 0.000001000.00000 47 D1 0.15023 0.04674 0.000001000.00000 48 D2 -0.00763 0.04231 0.000001000.00000 49 D3 0.04491 0.09757 0.000001000.00000 50 D4 -0.11295 0.09314 0.000001000.00000 51 D5 0.24079 -0.06073 0.000001000.00000 52 D6 0.08293 -0.06515 0.000001000.00000 53 D7 -0.00445 -0.00773 0.000001000.00000 54 D8 0.00215 -0.00904 0.000001000.00000 55 D9 -0.02503 -0.00311 0.000001000.00000 56 D10 0.07718 -0.00929 0.000001000.00000 57 D11 0.08378 -0.01059 0.000001000.00000 58 D12 0.05660 -0.00466 0.000001000.00000 59 D13 -0.07198 -0.00466 0.000001000.00000 60 D14 -0.06538 -0.00597 0.000001000.00000 61 D15 -0.09257 -0.00003 0.000001000.00000 62 D16 -0.22407 0.05609 0.000001000.00000 63 D17 -0.24864 0.11129 0.000001000.00000 64 D18 -0.26215 -0.01136 0.000001000.00000 65 D19 -0.06408 0.06389 0.000001000.00000 66 D20 -0.08865 0.11909 0.000001000.00000 67 D21 -0.10216 -0.00356 0.000001000.00000 68 D22 0.00131 -0.00079 0.000001000.00000 69 D23 -0.00221 0.00348 0.000001000.00000 70 D24 -0.01095 0.00628 0.000001000.00000 71 D25 0.00295 -0.00493 0.000001000.00000 72 D26 -0.00056 -0.00066 0.000001000.00000 73 D27 -0.00930 0.00214 0.000001000.00000 74 D28 0.01354 -0.00898 0.000001000.00000 75 D29 0.01003 -0.00471 0.000001000.00000 76 D30 0.00129 -0.00191 0.000001000.00000 77 D31 0.18692 -0.06040 0.000001000.00000 78 D32 0.07785 -0.05600 0.000001000.00000 79 D33 0.22269 -0.12152 0.000001000.00000 80 D34 0.11362 -0.11712 0.000001000.00000 81 D35 0.22832 0.01441 0.000001000.00000 82 D36 0.11925 0.01881 0.000001000.00000 83 D37 -0.10490 -0.04043 0.000001000.00000 84 D38 -0.12101 0.06540 0.000001000.00000 85 D39 0.01066 -0.08728 0.000001000.00000 86 D40 -0.00294 -0.04870 0.000001000.00000 87 D41 -0.01905 0.05713 0.000001000.00000 88 D42 0.11262 -0.09554 0.000001000.00000 RFO step: Lambda0=7.818216166D-05 Lambda=-5.34287092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00965263 RMS(Int)= 0.00008326 Iteration 2 RMS(Cart)= 0.00008327 RMS(Int)= 0.00003293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62485 -0.00193 0.00000 -0.00625 -0.00625 2.61860 R2 3.91540 0.00247 0.00000 0.04221 0.04220 3.95761 R3 2.03208 -0.00046 0.00000 -0.00150 -0.00150 2.03057 R4 2.03280 -0.00026 0.00000 -0.00115 -0.00115 2.03165 R5 2.61797 -0.00487 0.00000 -0.00314 -0.00315 2.61483 R6 2.03334 0.00036 0.00000 0.00208 0.00208 2.03542 R7 3.94704 0.00685 0.00000 0.02656 0.02657 3.97361 R8 2.03133 -0.00049 0.00000 -0.00115 -0.00115 2.03018 R9 2.03129 -0.00018 0.00000 -0.00039 -0.00039 2.03090 R10 2.61775 -0.00513 0.00000 -0.00364 -0.00364 2.61412 R11 2.03149 -0.00056 0.00000 -0.00128 -0.00128 2.03021 R12 2.03119 -0.00015 0.00000 -0.00033 -0.00033 2.03086 R13 2.62541 -0.00215 0.00000 -0.00607 -0.00607 2.61934 R14 2.03301 0.00036 0.00000 0.00206 0.00206 2.03507 R15 2.03261 -0.00035 0.00000 -0.00102 -0.00102 2.03159 R16 2.03207 -0.00055 0.00000 -0.00145 -0.00145 2.03062 A1 1.82059 0.00094 0.00000 -0.00673 -0.00680 1.81378 A2 2.08252 -0.00062 0.00000 0.00107 0.00094 2.08346 A3 2.06343 0.00013 0.00000 0.00362 0.00354 2.06697 A4 1.77877 -0.00029 0.00000 -0.01125 -0.01123 1.76755 A5 1.63059 -0.00109 0.00000 -0.00677 -0.00675 1.62384 A6 1.98187 0.00074 0.00000 0.01002 0.00991 1.99178 A7 2.11756 -0.00165 0.00000 -0.00930 -0.00935 2.10822 A8 2.04673 0.00084 0.00000 0.00331 0.00333 2.05006 A9 2.05017 0.00056 0.00000 0.00374 0.00375 2.05392 A10 1.81477 0.00042 0.00000 -0.00266 -0.00273 1.81204 A11 2.08598 -0.00044 0.00000 0.00054 0.00051 2.08649 A12 2.06580 0.00035 0.00000 0.00196 0.00195 2.06776 A13 1.77434 0.00009 0.00000 -0.00964 -0.00962 1.76472 A14 1.60797 -0.00084 0.00000 0.00291 0.00294 1.61091 A15 1.99440 0.00027 0.00000 0.00291 0.00290 1.99730 A16 1.81275 0.00049 0.00000 -0.00155 -0.00161 1.81114 A17 1.77326 0.00004 0.00000 -0.00974 -0.00972 1.76353 A18 1.60962 -0.00087 0.00000 0.00216 0.00218 1.61179 A19 2.08760 -0.00037 0.00000 0.00028 0.00024 2.08784 A20 2.06493 0.00025 0.00000 0.00213 0.00213 2.06706 A21 1.99446 0.00030 0.00000 0.00281 0.00280 1.99726 A22 2.11602 -0.00157 0.00000 -0.01012 -0.01016 2.10586 A23 2.05233 0.00057 0.00000 0.00246 0.00245 2.05477 A24 2.04998 0.00068 0.00000 0.00392 0.00390 2.05389 A25 1.81801 0.00114 0.00000 -0.00309 -0.00315 1.81486 A26 1.62781 -0.00104 0.00000 -0.00731 -0.00729 1.62052 A27 1.77877 -0.00031 0.00000 -0.01012 -0.01009 1.76868 A28 2.06251 0.00016 0.00000 0.00327 0.00322 2.06573 A29 2.08085 -0.00051 0.00000 0.00236 0.00230 2.08315 A30 1.98779 0.00046 0.00000 0.00620 0.00610 1.99389 D1 -1.11066 0.00046 0.00000 -0.01356 -0.01352 -1.12418 D2 1.63127 -0.00009 0.00000 -0.01881 -0.01878 1.61249 D3 -3.07957 0.00047 0.00000 0.00485 0.00490 -3.07467 D4 -0.33764 -0.00008 0.00000 -0.00040 -0.00036 -0.33800 D5 0.66858 -0.00022 0.00000 -0.02435 -0.02438 0.64420 D6 -2.87268 -0.00078 0.00000 -0.02960 -0.02964 -2.90232 D7 0.00564 0.00004 0.00000 -0.00035 -0.00036 0.00528 D8 2.10251 0.00011 0.00000 0.00006 0.00003 2.10254 D9 -2.16909 0.00026 0.00000 0.00292 0.00291 -2.16618 D10 2.18334 -0.00038 0.00000 -0.00722 -0.00720 2.17614 D11 -2.00297 -0.00030 0.00000 -0.00682 -0.00681 -2.00978 D12 0.00861 -0.00016 0.00000 -0.00395 -0.00394 0.00468 D13 -2.09366 0.00006 0.00000 -0.00046 -0.00045 -2.09412 D14 0.00321 0.00013 0.00000 -0.00005 -0.00006 0.00314 D15 2.01479 0.00028 0.00000 0.00281 0.00281 2.01761 D16 1.09988 -0.00068 0.00000 0.01643 0.01642 1.11630 D17 3.06082 -0.00048 0.00000 0.00271 0.00269 3.06350 D18 -0.64979 -0.00005 0.00000 0.01386 0.01387 -0.63592 D19 -1.64130 -0.00019 0.00000 0.02179 0.02180 -1.61951 D20 0.31964 0.00001 0.00000 0.00807 0.00806 0.32770 D21 2.89222 0.00044 0.00000 0.01922 0.01924 2.91147 D22 0.01021 -0.00009 0.00000 -0.00151 -0.00150 0.00871 D23 2.18776 -0.00029 0.00000 -0.00617 -0.00614 2.18162 D24 -2.08240 -0.00019 0.00000 -0.00411 -0.00409 -2.08649 D25 -2.16686 0.00017 0.00000 0.00332 0.00330 -2.16356 D26 0.01068 -0.00002 0.00000 -0.00134 -0.00134 0.00934 D27 2.02372 0.00008 0.00000 0.00072 0.00071 2.02442 D28 2.10360 0.00009 0.00000 0.00095 0.00094 2.10455 D29 -2.00203 -0.00010 0.00000 -0.00371 -0.00370 -2.00574 D30 0.01100 0.00000 0.00000 -0.00166 -0.00165 0.00934 D31 -1.11460 0.00091 0.00000 -0.01109 -0.01108 -1.12568 D32 1.63824 0.00015 0.00000 -0.02085 -0.02085 1.61739 D33 -3.07355 0.00069 0.00000 0.00210 0.00212 -3.07143 D34 -0.32071 -0.00006 0.00000 -0.00767 -0.00766 -0.32837 D35 0.63551 0.00026 0.00000 -0.00870 -0.00870 0.62681 D36 -2.89483 -0.00050 0.00000 -0.01847 -0.01848 -2.91331 D37 1.10938 -0.00053 0.00000 0.01123 0.01120 1.12058 D38 -0.66465 -0.00003 0.00000 0.02059 0.02061 -0.64404 D39 3.07560 -0.00037 0.00000 -0.00246 -0.00250 3.07310 D40 -1.64396 0.00025 0.00000 0.02129 0.02128 -1.62268 D41 2.86520 0.00074 0.00000 0.03065 0.03069 2.89588 D42 0.32226 0.00041 0.00000 0.00760 0.00758 0.32984 Item Value Threshold Converged? Maximum Force 0.006852 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.036480 0.001800 NO RMS Displacement 0.009671 0.001200 NO Predicted change in Energy=-2.308272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861264 -2.119826 1.576053 2 6 0 0.588658 -0.786193 1.835453 3 6 0 0.652061 0.158956 0.826833 4 6 0 -0.866441 -0.425232 -0.505239 5 6 0 -1.414003 -1.546919 0.091084 6 6 0 -0.659973 -2.697952 0.257873 7 1 0 0.367116 1.174020 1.033301 8 1 0 1.412070 0.054854 0.074146 9 1 0 -1.444115 0.478416 -0.567859 10 1 0 0.745124 -2.843957 2.361398 11 1 0 1.639118 -2.355764 0.872408 12 1 0 -0.168098 -0.563110 -1.310380 13 1 0 -0.022425 -0.561951 2.693610 14 1 0 -2.262056 -1.406080 0.739704 15 1 0 0.037910 -2.967555 -0.514168 16 1 0 -1.085233 -3.535209 0.780208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385706 0.000000 3 C 2.407892 1.383706 0.000000 4 C 3.191925 2.779648 2.102745 0.000000 5 C 2.776724 2.762640 2.778481 1.383332 0.000000 6 C 2.094275 2.775367 3.194851 2.406288 1.386094 7 H 3.374638 2.129545 1.074326 2.538971 3.385803 8 H 2.699694 2.118389 1.074704 2.399538 3.248485 9 H 4.081910 3.392243 2.537947 1.074341 2.130045 10 H 1.074533 2.129670 3.373580 4.082277 3.390939 11 H 1.075100 2.120018 2.701884 3.450027 3.253651 12 H 3.437214 3.243256 2.400358 1.074683 2.117607 13 H 2.111117 1.077098 2.111752 3.311146 3.111237 14 H 3.311199 3.116327 3.308928 2.111798 1.076912 15 H 2.401162 3.253058 3.456955 2.698395 2.119573 16 H 2.534862 3.387114 4.082551 3.372269 2.129854 6 7 8 9 10 6 C 0.000000 7 H 4.080241 0.000000 8 H 3.450371 1.806776 0.000000 9 H 3.374318 2.515579 2.957934 0.000000 10 H 2.533858 4.248631 3.752259 4.940797 0.000000 11 H 2.404281 3.755429 2.549481 4.428687 1.804065 12 H 2.694235 2.965960 2.189914 1.806747 4.417940 13 H 3.301785 2.433508 3.049561 3.706851 2.430442 14 H 2.113709 3.695356 4.009551 2.435174 3.706820 15 H 1.075069 4.433473 3.371853 3.751533 2.963834 16 H 1.074560 4.934593 4.429854 4.249149 2.515591 11 12 13 14 15 11 H 0.000000 12 H 3.353237 0.000000 13 H 3.048814 4.006639 0.000000 14 H 4.017297 3.049279 3.089700 0.000000 15 H 2.204711 2.541210 4.010039 3.049630 0.000000 16 H 2.970132 3.747674 3.692009 2.433053 1.805295 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 1.045699 1.204357 0.182586 2 6 0 1.381501 0.001763 -0.418400 3 6 0 1.052830 -1.203517 0.176510 4 6 0 -1.049903 -1.203305 0.183701 5 6 0 -1.381133 -0.003239 -0.419403 6 6 0 -1.048568 1.202974 0.177010 7 1 0 1.258000 -2.122762 -0.340279 8 1 0 1.099586 -1.275731 1.247765 9 1 0 -1.257517 -2.127516 -0.323190 10 1 0 1.256506 2.125852 -0.328324 11 1 0 1.099799 1.273742 1.254080 12 1 0 -1.090289 -1.265492 1.255824 13 1 0 1.542501 0.006634 -1.483386 14 1 0 -1.547173 -0.006194 -1.483433 15 1 0 -1.104904 1.275664 1.248138 16 1 0 -1.259058 2.121602 -0.339222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5444499 3.8388816 2.4187353 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 229.7341604754 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000131 -0.000178 0.003780 Ang= -0.43 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) = -231.602477996 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.001428399 0.000209281 0.002313527 2 6 0.000507033 0.000465578 -0.002289794 3 6 0.002907461 0.000704122 0.004636847 4 6 -0.004701444 -0.001816427 -0.001854309 5 6 0.002010873 0.000505688 -0.001736219 6 6 -0.002399092 -0.000761613 -0.000611097 7 1 -0.000020837 -0.000082343 0.000138706 8 1 -0.000472081 -0.000155365 -0.000333660 9 1 -0.000083654 -0.000111983 0.000167616 10 1 -0.000256928 0.000174993 0.000078957 11 1 -0.000688333 0.000074820 -0.000575604 12 1 0.000367249 0.000184384 0.000382195 13 1 0.000640418 0.000188956 -0.000396877 14 1 0.000377666 -0.000084648 -0.000475193 15 1 0.000424361 0.000354520 0.000515344 16 1 -0.000041091 0.000150037 0.000039562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701444 RMS 0.001367056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014947 RMS 0.000680324 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14728 0.00587 0.01220 0.01404 0.01988 Eigenvalues --- 0.02030 0.04221 0.04410 0.05335 0.06125 Eigenvalues --- 0.06199 0.06489 0.06676 0.06909 0.07109 Eigenvalues --- 0.07878 0.08098 0.08247 0.08570 0.08798 Eigenvalues --- 0.09773 0.10087 0.14774 0.14827 0.16054 Eigenvalues --- 0.18498 0.19344 0.29640 0.34342 0.34345 Eigenvalues --- 0.34358 0.34442 0.34458 0.34532 0.34537 Eigenvalues --- 0.34548 0.34598 0.37996 0.38510 0.40607 Eigenvalues --- 0.42823 0.485151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.60319 -0.58999 -0.17305 -0.17052 0.15439 R10 D20 D34 D33 A16 1 0.15402 0.12772 -0.12371 -0.11755 0.10736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02863 -0.17052 -0.00170 -0.14728 2 R2 -0.50323 0.60319 -0.00011 0.00587 3 R3 -0.00189 -0.00137 -0.00024 0.01220 4 R4 -0.00215 0.00034 0.00004 0.01404 5 R5 -0.03796 0.15439 0.00105 0.01988 6 R6 -0.00364 -0.01362 -0.00110 0.02030 7 R7 0.32698 -0.58999 0.00003 0.04221 8 R8 -0.00741 0.00267 0.00049 0.04410 9 R9 -0.00688 0.00181 0.00000 0.05335 10 R10 -0.05532 0.15402 0.00026 0.06125 11 R11 -0.00741 0.00264 0.00024 0.06199 12 R12 -0.00689 0.00149 -0.00004 0.06489 13 R13 0.03085 -0.17305 0.00003 0.06676 14 R14 -0.00369 -0.01228 -0.00072 0.06909 15 R15 -0.00234 0.00384 -0.00033 0.07109 16 R16 -0.00170 0.00182 -0.00010 0.07878 17 A1 0.17601 -0.09555 -0.00026 0.08098 18 A2 0.01483 0.03468 -0.00016 0.08247 19 A3 0.03605 0.02565 -0.00017 0.08570 20 A4 -0.02214 0.02491 -0.00013 0.08798 21 A5 -0.02472 -0.04428 -0.00010 0.09773 22 A6 -0.13190 0.00373 0.00031 0.10087 23 A7 -0.02684 0.02618 0.00018 0.14774 24 A8 -0.01958 -0.02345 -0.00005 0.14827 25 A9 -0.01079 -0.01042 0.00013 0.16054 26 A10 0.02012 0.10015 0.00183 0.18498 27 A11 0.00438 -0.03949 0.00065 0.19344 28 A12 0.00230 -0.03248 0.00302 0.29640 29 A13 -0.03410 0.01593 -0.00001 0.34342 30 A14 0.01952 0.02517 -0.00011 0.34345 31 A15 -0.01011 -0.00461 -0.00002 0.34358 32 A16 -0.00528 0.10736 -0.00010 0.34442 33 A17 -0.03108 0.01763 -0.00011 0.34458 34 A18 0.03489 0.02977 -0.00006 0.34532 35 A19 0.01104 -0.04245 0.00000 0.34537 36 A20 0.00229 -0.03413 -0.00005 0.34548 37 A21 -0.01235 -0.00712 0.00002 0.34598 38 A22 -0.01168 0.02293 -0.00256 0.37996 39 A23 0.00374 -0.00274 0.00036 0.38510 40 A24 -0.02961 -0.02065 0.00080 0.40607 41 A25 0.15108 -0.10503 0.00085 0.42823 42 A26 -0.06128 -0.04124 -0.00363 0.48515 43 A27 0.02601 0.03283 0.000001000.00000 44 A28 -0.00429 0.02652 0.000001000.00000 45 A29 -0.04866 0.03068 0.000001000.00000 46 A30 -0.01492 0.00642 0.000001000.00000 47 D1 0.14830 0.07364 0.000001000.00000 48 D2 -0.00958 0.04994 0.000001000.00000 49 D3 0.04457 0.09286 0.000001000.00000 50 D4 -0.11331 0.06917 0.000001000.00000 51 D5 0.23773 -0.02743 0.000001000.00000 52 D6 0.07985 -0.05112 0.000001000.00000 53 D7 -0.00425 -0.00665 0.000001000.00000 54 D8 0.00238 -0.01312 0.000001000.00000 55 D9 -0.02414 -0.01169 0.000001000.00000 56 D10 0.07490 0.00341 0.000001000.00000 57 D11 0.08153 -0.00306 0.000001000.00000 58 D12 0.05501 -0.00164 0.000001000.00000 59 D13 -0.07057 0.00019 0.000001000.00000 60 D14 -0.06393 -0.00628 0.000001000.00000 61 D15 -0.09045 -0.00485 0.000001000.00000 62 D16 -0.22409 0.02969 0.000001000.00000 63 D17 -0.25032 0.10108 0.000001000.00000 64 D18 -0.26013 -0.04865 0.000001000.00000 65 D19 -0.06389 0.05633 0.000001000.00000 66 D20 -0.09012 0.12772 0.000001000.00000 67 D21 -0.09993 -0.02201 0.000001000.00000 68 D22 0.00099 0.00189 0.000001000.00000 69 D23 -0.00234 0.00604 0.000001000.00000 70 D24 -0.01111 0.00818 0.000001000.00000 71 D25 0.00272 -0.00205 0.000001000.00000 72 D26 -0.00062 0.00210 0.000001000.00000 73 D27 -0.00939 0.00423 0.000001000.00000 74 D28 0.01320 -0.00546 0.000001000.00000 75 D29 0.00986 -0.00131 0.000001000.00000 76 D30 0.00109 0.00083 0.000001000.00000 77 D31 0.18823 -0.04024 0.000001000.00000 78 D32 0.07763 -0.04640 0.000001000.00000 79 D33 0.22540 -0.11755 0.000001000.00000 80 D34 0.11480 -0.12371 0.000001000.00000 81 D35 0.22738 0.04721 0.000001000.00000 82 D36 0.11679 0.04105 0.000001000.00000 83 D37 -0.10409 -0.06573 0.000001000.00000 84 D38 -0.11999 0.03679 0.000001000.00000 85 D39 0.01103 -0.08371 0.000001000.00000 86 D40 -0.00091 -0.06353 0.000001000.00000 87 D41 -0.01681 0.03900 0.000001000.00000 88 D42 0.11421 -0.08151 0.000001000.00000 RFO step: Lambda0=1.968474024D-05 Lambda=-2.38711583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466103 RMS(Int)= 0.00004894 Iteration 2 RMS(Cart)= 0.00003881 RMS(Int)= 0.00003551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61860 -0.00027 0.00000 -0.00388 -0.00388 2.61472 R2 3.95761 0.00161 0.00000 0.03898 0.03898 3.99658 R3 2.03057 -0.00003 0.00000 -0.00080 -0.00080 2.02977 R4 2.03165 -0.00014 0.00000 -0.00123 -0.00123 2.03041 R5 2.61483 -0.00184 0.00000 -0.00191 -0.00191 2.61292 R6 2.03542 -0.00064 0.00000 -0.00017 -0.00017 2.03525 R7 3.97361 0.00401 0.00000 0.02745 0.02745 4.00107 R8 2.03018 -0.00005 0.00000 -0.00034 -0.00034 2.02984 R9 2.03090 -0.00009 0.00000 -0.00031 -0.00031 2.03059 R10 2.61412 -0.00165 0.00000 -0.00165 -0.00165 2.61246 R11 2.03021 -0.00006 0.00000 -0.00044 -0.00044 2.02977 R12 2.03086 -0.00007 0.00000 -0.00025 -0.00025 2.03061 R13 2.61934 -0.00053 0.00000 -0.00423 -0.00423 2.61511 R14 2.03507 -0.00059 0.00000 -0.00003 -0.00003 2.03504 R15 2.03159 -0.00018 0.00000 -0.00104 -0.00104 2.03054 R16 2.03062 -0.00008 0.00000 -0.00072 -0.00072 2.02991 A1 1.81378 0.00015 0.00000 -0.00779 -0.00779 1.80600 A2 2.08346 -0.00012 0.00000 0.00248 0.00235 2.08581 A3 2.06697 0.00010 0.00000 0.00443 0.00430 2.07127 A4 1.76755 0.00024 0.00000 -0.00915 -0.00916 1.75839 A5 1.62384 -0.00085 0.00000 -0.01046 -0.01045 1.61339 A6 1.99178 0.00026 0.00000 0.00844 0.00830 2.00008 A7 2.10822 0.00143 0.00000 0.00346 0.00343 2.11164 A8 2.05006 -0.00051 0.00000 0.00131 0.00127 2.05133 A9 2.05392 -0.00089 0.00000 0.00072 0.00068 2.05460 A10 1.81204 -0.00024 0.00000 -0.00552 -0.00551 1.80653 A11 2.08649 -0.00017 0.00000 0.00219 0.00216 2.08865 A12 2.06776 0.00030 0.00000 0.00198 0.00195 2.06970 A13 1.76472 0.00059 0.00000 -0.00253 -0.00253 1.76218 A14 1.61091 -0.00073 0.00000 -0.00338 -0.00338 1.60753 A15 1.99730 0.00007 0.00000 0.00203 0.00201 1.99931 A16 1.81114 -0.00023 0.00000 -0.00500 -0.00500 1.80614 A17 1.76353 0.00052 0.00000 -0.00262 -0.00262 1.76091 A18 1.61179 -0.00069 0.00000 -0.00392 -0.00391 1.60788 A19 2.08784 -0.00004 0.00000 0.00137 0.00134 2.08919 A20 2.06706 0.00017 0.00000 0.00259 0.00256 2.06962 A21 1.99726 0.00008 0.00000 0.00231 0.00228 1.99954 A22 2.10586 0.00155 0.00000 0.00413 0.00412 2.10997 A23 2.05477 -0.00078 0.00000 -0.00045 -0.00046 2.05431 A24 2.05389 -0.00078 0.00000 -0.00065 -0.00066 2.05322 A25 1.81486 0.00008 0.00000 -0.00683 -0.00683 1.80804 A26 1.62052 -0.00077 0.00000 -0.00875 -0.00873 1.61179 A27 1.76868 0.00028 0.00000 -0.00916 -0.00916 1.75952 A28 2.06573 0.00015 0.00000 0.00522 0.00512 2.07085 A29 2.08315 -0.00008 0.00000 0.00269 0.00258 2.08573 A30 1.99389 0.00014 0.00000 0.00588 0.00576 1.99965 D1 -1.12418 0.00061 0.00000 -0.00987 -0.00987 -1.13405 D2 1.61249 0.00047 0.00000 0.00522 0.00523 1.61771 D3 -3.07467 0.00027 0.00000 0.00583 0.00586 -3.06881 D4 -0.33800 0.00013 0.00000 0.02092 0.02096 -0.31705 D5 0.64420 -0.00028 0.00000 -0.02544 -0.02548 0.61872 D6 -2.90232 -0.00042 0.00000 -0.01035 -0.01039 -2.91270 D7 0.00528 -0.00001 0.00000 -0.00252 -0.00252 0.00276 D8 2.10254 -0.00008 0.00000 -0.00120 -0.00120 2.10134 D9 -2.16618 -0.00008 0.00000 0.00133 0.00133 -2.16485 D10 2.17614 0.00002 0.00000 -0.00697 -0.00696 2.16918 D11 -2.00978 -0.00005 0.00000 -0.00565 -0.00564 -2.01543 D12 0.00468 -0.00005 0.00000 -0.00311 -0.00311 0.00157 D13 -2.09412 0.00012 0.00000 -0.00225 -0.00225 -2.09636 D14 0.00314 0.00005 0.00000 -0.00092 -0.00093 0.00222 D15 2.01761 0.00005 0.00000 0.00161 0.00160 2.01921 D16 1.11630 -0.00077 0.00000 0.01435 0.01435 1.13064 D17 3.06350 -0.00028 0.00000 0.00835 0.00835 3.07185 D18 -0.63592 0.00014 0.00000 0.02097 0.02098 -0.61494 D19 -1.61951 -0.00071 0.00000 -0.00091 -0.00091 -1.62041 D20 0.32770 -0.00022 0.00000 -0.00690 -0.00691 0.32079 D21 2.91147 0.00020 0.00000 0.00572 0.00572 2.91719 D22 0.00871 -0.00013 0.00000 -0.00426 -0.00426 0.00446 D23 2.18162 -0.00005 0.00000 -0.00590 -0.00590 2.17571 D24 -2.08649 -0.00005 0.00000 -0.00482 -0.00482 -2.09131 D25 -2.16356 -0.00011 0.00000 -0.00333 -0.00333 -2.16689 D26 0.00934 -0.00002 0.00000 -0.00498 -0.00498 0.00436 D27 2.02442 -0.00003 0.00000 -0.00389 -0.00390 2.02052 D28 2.10455 -0.00009 0.00000 -0.00427 -0.00427 2.10028 D29 -2.00574 0.00000 0.00000 -0.00592 -0.00591 -2.01165 D30 0.00934 -0.00001 0.00000 -0.00483 -0.00483 0.00451 D31 -1.12568 0.00084 0.00000 -0.00851 -0.00851 -1.13419 D32 1.61739 0.00061 0.00000 -0.00030 -0.00030 1.61709 D33 -3.07143 0.00037 0.00000 -0.00236 -0.00236 -3.07379 D34 -0.32837 0.00014 0.00000 0.00585 0.00585 -0.32252 D35 0.62681 -0.00006 0.00000 -0.01525 -0.01526 0.61155 D36 -2.91331 -0.00029 0.00000 -0.00704 -0.00705 -2.92036 D37 1.12058 -0.00064 0.00000 0.01090 0.01090 1.13148 D38 -0.64404 0.00017 0.00000 0.02355 0.02358 -0.62046 D39 3.07310 -0.00027 0.00000 -0.00404 -0.00406 3.06904 D40 -1.62268 -0.00042 0.00000 0.00265 0.00265 -1.62003 D41 2.89588 0.00040 0.00000 0.01530 0.01533 2.91121 D42 0.32984 -0.00005 0.00000 -0.01229 -0.01232 0.31752 Item Value Threshold Converged? Maximum Force 0.004015 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.016122 0.001800 NO RMS Displacement 0.004667 0.001200 NO Predicted change in Energy=-1.103944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868760 -2.117086 1.583168 2 6 0 0.587228 -0.786151 1.835845 3 6 0 0.658341 0.159946 0.830014 4 6 0 -0.872619 -0.426620 -0.509742 5 6 0 -1.414220 -1.547952 0.090648 6 6 0 -0.665218 -2.700715 0.249341 7 1 0 0.373383 1.175317 1.033998 8 1 0 1.415166 0.051700 0.074938 9 1 0 -1.449619 0.477539 -0.567019 10 1 0 0.741155 -2.842503 2.364959 11 1 0 1.639529 -2.355304 0.873516 12 1 0 -0.172513 -0.561460 -1.313692 13 1 0 -0.024163 -0.560703 2.693358 14 1 0 -2.259552 -1.407652 0.742904 15 1 0 0.040621 -2.965963 -0.516179 16 1 0 -1.085302 -3.535894 0.778367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383653 0.000000 3 C 2.407570 1.382698 0.000000 4 C 3.204739 2.786072 2.117273 0.000000 5 C 2.786311 2.762580 2.785514 1.382456 0.000000 6 C 2.114901 2.784093 3.205054 2.406394 1.383854 7 H 3.374449 2.129799 1.074146 2.549874 3.391405 8 H 2.697582 2.118554 1.074542 2.409274 3.250317 9 H 4.090264 3.394026 2.548737 1.074110 2.129880 10 H 1.074109 2.128906 3.373072 4.087134 3.390280 11 H 1.074448 2.120297 2.700204 3.456025 3.254241 12 H 3.449060 3.247657 2.409609 1.074554 2.118295 13 H 2.110014 1.077011 2.111207 3.316279 3.111433 14 H 3.315973 3.112064 3.313465 2.110718 1.076897 15 H 2.411155 3.253057 3.459063 2.698576 2.120273 16 H 2.545404 3.387728 4.086831 3.372246 2.129098 6 7 8 9 10 6 C 0.000000 7 H 4.088766 0.000000 8 H 3.454592 1.807657 0.000000 9 H 3.373874 2.524576 2.966553 0.000000 10 H 2.544372 4.248481 3.751653 4.941524 0.000000 11 H 2.412625 3.754220 2.545925 4.432039 1.807994 12 H 2.694855 2.970866 2.196584 1.807771 4.423846 13 H 3.311166 2.434191 3.050053 3.706741 2.429026 14 H 2.111284 3.699840 4.009918 2.434304 3.700554 15 H 1.074517 4.434409 3.368247 3.752479 2.967650 16 H 1.074180 4.938484 4.429219 4.248580 2.516746 11 12 13 14 15 11 H 0.000000 12 H 3.359352 0.000000 13 H 3.049637 4.009794 0.000000 14 H 4.014715 3.049813 3.085216 0.000000 15 H 2.204691 2.542260 4.011308 3.050315 0.000000 16 H 2.971119 3.749287 3.693909 2.430954 1.807864 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 1.059877 1.201622 0.182319 2 6 0 1.381057 -0.002213 -0.419444 3 6 0 1.056383 -1.205941 0.178450 4 6 0 -1.060881 -1.201029 0.182197 5 6 0 -1.381520 0.001423 -0.419870 6 6 0 -1.055019 1.205356 0.179291 7 1 0 1.257661 -2.126819 -0.336584 8 1 0 1.097583 -1.275409 1.249952 9 1 0 -1.266899 -2.123395 -0.328206 10 1 0 1.262559 2.121658 -0.333592 11 1 0 1.104215 1.270504 1.253640 12 1 0 -1.098975 -1.265477 1.254139 13 1 0 1.542166 0.000859 -1.484332 14 1 0 -1.543050 0.000838 -1.484584 15 1 0 -1.100464 1.276780 1.250468 16 1 0 -1.254179 2.125154 -0.338559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5433687 3.8112163 2.4083752 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 229.4707094075 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000084 0.000075 0.001426 Ang= -0.16 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) = -231.602639995 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000136573 0.000642969 0.001924631 2 6 0.001439005 -0.000247071 -0.001241468 3 6 0.001101916 0.000766029 0.002442063 4 6 -0.002549893 -0.000357074 -0.000748798 5 6 0.001465052 -0.000495856 -0.001528819 6 6 -0.002171977 -0.000263081 0.000205604 7 1 0.000019229 -0.000059424 0.000165735 8 1 -0.000245025 -0.000036245 -0.000193533 9 1 -0.000143402 -0.000094337 0.000024783 10 1 0.000369342 0.000054077 0.000148280 11 1 -0.000253033 -0.000095131 -0.000296219 12 1 0.000150576 0.000139160 0.000179199 13 1 0.000550642 0.000127764 -0.000432043 14 1 0.000273081 -0.000116337 -0.000581942 15 1 0.000258757 0.000144447 0.000220452 16 1 -0.000127697 -0.000109890 -0.000287925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549893 RMS 0.000842366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321823 RMS 0.000516812 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14547 0.00580 0.01403 0.01671 0.01925 Eigenvalues --- 0.02097 0.04189 0.04610 0.05322 0.06154 Eigenvalues --- 0.06219 0.06461 0.06621 0.07000 0.07069 Eigenvalues --- 0.07886 0.08055 0.08249 0.08577 0.08832 Eigenvalues --- 0.09717 0.09969 0.14819 0.14892 0.15927 Eigenvalues --- 0.17315 0.19245 0.26579 0.34342 0.34347 Eigenvalues --- 0.34359 0.34443 0.34460 0.34532 0.34537 Eigenvalues --- 0.34549 0.34598 0.36422 0.38526 0.40497 Eigenvalues --- 0.42826 0.476291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59623 -0.58797 0.17271 0.17031 -0.15560 R5 D20 D34 D33 A16 1 -0.15517 -0.14712 0.13936 0.10904 -0.10685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02837 0.17031 0.00031 -0.14547 2 R2 -0.50371 -0.58797 -0.00016 0.00580 3 R3 -0.00210 0.00136 0.00022 0.01403 4 R4 -0.00242 -0.00020 0.00145 0.01671 5 R5 -0.03895 -0.15517 0.00044 0.01925 6 R6 -0.00376 0.01499 0.00064 0.02097 7 R7 0.33152 0.59623 -0.00001 0.04189 8 R8 -0.00761 -0.00252 -0.00048 0.04610 9 R9 -0.00706 -0.00174 0.00002 0.05322 10 R10 -0.05605 -0.15560 0.00015 0.06154 11 R11 -0.00762 -0.00267 -0.00010 0.06219 12 R12 -0.00706 -0.00138 -0.00011 0.06461 13 R13 0.03040 0.17271 -0.00003 0.06621 14 R14 -0.00379 0.01362 -0.00005 0.07000 15 R15 -0.00258 -0.00356 0.00019 0.07069 16 R16 -0.00190 -0.00168 -0.00003 0.07886 17 A1 0.17602 0.09680 -0.00032 0.08055 18 A2 0.01599 -0.03756 -0.00002 0.08249 19 A3 0.03757 -0.02095 -0.00006 0.08577 20 A4 -0.02178 -0.02883 -0.00002 0.08832 21 A5 -0.02677 0.04662 -0.00010 0.09717 22 A6 -0.12923 -0.00177 0.00037 0.09969 23 A7 -0.02572 -0.02577 0.00035 0.14819 24 A8 -0.01876 0.02722 -0.00009 0.14892 25 A9 -0.00965 0.01630 -0.00038 0.15927 26 A10 0.01953 -0.09782 0.00221 0.17315 27 A11 0.00514 0.03919 0.00033 0.19245 28 A12 0.00279 0.03168 0.00287 0.26579 29 A13 -0.03487 -0.00631 -0.00001 0.34342 30 A14 0.01708 -0.03401 0.00006 0.34347 31 A15 -0.00932 0.00203 -0.00002 0.34359 32 A16 -0.00541 -0.10685 0.00002 0.34443 33 A17 -0.03191 -0.00817 -0.00002 0.34460 34 A18 0.03217 -0.03828 0.00000 0.34532 35 A19 0.01154 0.04081 -0.00001 0.34537 36 A20 0.00273 0.03436 0.00000 0.34549 37 A21 -0.01145 0.00567 0.00002 0.34598 38 A22 -0.01131 -0.02026 -0.00186 0.36422 39 A23 0.00388 0.00731 -0.00002 0.38526 40 A24 -0.02901 0.02183 0.00056 0.40497 41 A25 0.15250 0.10435 0.00016 0.42826 42 A26 -0.06387 0.04843 -0.00166 0.47629 43 A27 0.02457 -0.03858 0.000001000.00000 44 A28 -0.00252 -0.01948 0.000001000.00000 45 A29 -0.04682 -0.03604 0.000001000.00000 46 A30 -0.01394 -0.00503 0.000001000.00000 47 D1 0.14809 -0.06783 0.000001000.00000 48 D2 -0.00781 -0.01336 0.000001000.00000 49 D3 0.04492 -0.08175 0.000001000.00000 50 D4 -0.11098 -0.02727 0.000001000.00000 51 D5 0.23480 0.03856 0.000001000.00000 52 D6 0.07890 0.09304 0.000001000.00000 53 D7 -0.00473 0.00389 0.000001000.00000 54 D8 0.00196 0.01790 0.000001000.00000 55 D9 -0.02378 0.01866 0.000001000.00000 56 D10 0.07271 -0.01157 0.000001000.00000 57 D11 0.07940 0.00243 0.000001000.00000 58 D12 0.05366 0.00319 0.000001000.00000 59 D13 -0.06923 -0.00661 0.000001000.00000 60 D14 -0.06254 0.00739 0.000001000.00000 61 D15 -0.08827 0.00816 0.000001000.00000 62 D16 -0.22421 -0.03221 0.000001000.00000 63 D17 -0.25146 -0.09021 0.000001000.00000 64 D18 -0.25708 0.05571 0.000001000.00000 65 D19 -0.06605 -0.08911 0.000001000.00000 66 D20 -0.09331 -0.14712 0.000001000.00000 67 D21 -0.09893 -0.00120 0.000001000.00000 68 D22 0.00039 -0.00475 0.000001000.00000 69 D23 -0.00251 -0.00567 0.000001000.00000 70 D24 -0.01109 -0.00978 0.000001000.00000 71 D25 0.00170 -0.00624 0.000001000.00000 72 D26 -0.00120 -0.00717 0.000001000.00000 73 D27 -0.00977 -0.01127 0.000001000.00000 74 D28 0.01195 0.00041 0.000001000.00000 75 D29 0.00905 -0.00052 0.000001000.00000 76 D30 0.00047 -0.00463 0.000001000.00000 77 D31 0.18949 0.04310 0.000001000.00000 78 D32 0.07958 0.07341 0.000001000.00000 79 D33 0.22755 0.10904 0.000001000.00000 80 D34 0.11764 0.13936 0.000001000.00000 81 D35 0.22542 -0.05436 0.000001000.00000 82 D36 0.11551 -0.02404 0.000001000.00000 83 D37 -0.10435 0.06506 0.000001000.00000 84 D38 -0.11888 -0.04846 0.000001000.00000 85 D39 0.01051 0.07285 0.000001000.00000 86 D40 -0.00160 0.03789 0.000001000.00000 87 D41 -0.01612 -0.07563 0.000001000.00000 88 D42 0.11327 0.04568 0.000001000.00000 RFO step: Lambda0=6.793355103D-07 Lambda=-2.47129433D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01106854 RMS(Int)= 0.00007862 Iteration 2 RMS(Cart)= 0.00007570 RMS(Int)= 0.00003152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61472 -0.00047 0.00000 -0.00357 -0.00358 2.61114 R2 3.99658 0.00165 0.00000 0.04284 0.04284 4.03942 R3 2.02977 0.00003 0.00000 -0.00050 -0.00050 2.02927 R4 2.03041 0.00004 0.00000 -0.00053 -0.00053 2.02988 R5 2.61292 -0.00070 0.00000 -0.00231 -0.00230 2.61062 R6 2.03525 -0.00063 0.00000 -0.00078 -0.00078 2.03447 R7 4.00107 0.00232 0.00000 0.03209 0.03209 4.03316 R8 2.02984 -0.00003 0.00000 -0.00033 -0.00033 2.02951 R9 2.03059 -0.00003 0.00000 -0.00024 -0.00024 2.03035 R10 2.61246 -0.00048 0.00000 -0.00174 -0.00174 2.61072 R11 2.02977 0.00000 0.00000 -0.00029 -0.00029 2.02949 R12 2.03061 -0.00005 0.00000 -0.00032 -0.00032 2.03029 R13 2.61511 -0.00057 0.00000 -0.00389 -0.00388 2.61122 R14 2.03504 -0.00058 0.00000 -0.00048 -0.00048 2.03456 R15 2.03054 -0.00002 0.00000 -0.00059 -0.00059 2.02995 R16 2.02991 -0.00001 0.00000 -0.00046 -0.00046 2.02945 A1 1.80600 0.00015 0.00000 -0.00259 -0.00258 1.80342 A2 2.08581 -0.00007 0.00000 0.00091 0.00088 2.08668 A3 2.07127 0.00004 0.00000 0.00373 0.00364 2.07491 A4 1.75839 0.00052 0.00000 -0.00208 -0.00208 1.75631 A5 1.61339 -0.00066 0.00000 -0.01499 -0.01498 1.59841 A6 2.00008 0.00001 0.00000 0.00560 0.00552 2.00560 A7 2.11164 0.00140 0.00000 0.00848 0.00839 2.12004 A8 2.05133 -0.00056 0.00000 0.00103 0.00091 2.05225 A9 2.05460 -0.00086 0.00000 -0.00065 -0.00077 2.05383 A10 1.80653 -0.00006 0.00000 -0.00139 -0.00137 1.80516 A11 2.08865 -0.00019 0.00000 0.00053 0.00051 2.08915 A12 2.06970 0.00021 0.00000 0.00309 0.00306 2.07277 A13 1.76218 0.00055 0.00000 0.00249 0.00249 1.76467 A14 1.60753 -0.00062 0.00000 -0.01054 -0.01054 1.59699 A15 1.99931 0.00005 0.00000 0.00118 0.00117 2.00048 A16 1.80614 -0.00007 0.00000 -0.00185 -0.00184 1.80430 A17 1.76091 0.00052 0.00000 0.00304 0.00304 1.76394 A18 1.60788 -0.00056 0.00000 -0.01026 -0.01024 1.59764 A19 2.08919 -0.00010 0.00000 -0.00116 -0.00116 2.08803 A20 2.06962 0.00011 0.00000 0.00447 0.00443 2.07405 A21 1.99954 0.00004 0.00000 0.00139 0.00139 2.00093 A22 2.10997 0.00150 0.00000 0.01105 0.01098 2.12095 A23 2.05431 -0.00077 0.00000 -0.00213 -0.00219 2.05212 A24 2.05322 -0.00074 0.00000 -0.00227 -0.00232 2.05090 A25 1.80804 -0.00003 0.00000 -0.00457 -0.00455 1.80349 A26 1.61179 -0.00059 0.00000 -0.01091 -0.01090 1.60089 A27 1.75952 0.00057 0.00000 -0.00344 -0.00344 1.75608 A28 2.07085 0.00005 0.00000 0.00523 0.00515 2.07600 A29 2.08573 -0.00004 0.00000 0.00105 0.00100 2.08673 A30 1.99965 0.00000 0.00000 0.00371 0.00364 2.00329 D1 -1.13405 0.00074 0.00000 0.00293 0.00291 -1.13114 D2 1.61771 0.00049 0.00000 0.02788 0.02789 1.64561 D3 -3.06881 0.00003 0.00000 0.00688 0.00688 -3.06193 D4 -0.31705 -0.00023 0.00000 0.03184 0.03186 -0.28519 D5 0.61872 0.00007 0.00000 -0.01519 -0.01522 0.60349 D6 -2.91270 -0.00019 0.00000 0.00977 0.00976 -2.90295 D7 0.00276 -0.00001 0.00000 -0.00490 -0.00489 -0.00214 D8 2.10134 -0.00014 0.00000 -0.00361 -0.00359 2.09775 D9 -2.16485 -0.00019 0.00000 -0.00280 -0.00278 -2.16763 D10 2.16918 0.00019 0.00000 -0.00578 -0.00580 2.16338 D11 -2.01543 0.00006 0.00000 -0.00449 -0.00449 -2.01992 D12 0.00157 0.00000 0.00000 -0.00367 -0.00368 -0.00211 D13 -2.09636 0.00012 0.00000 -0.00378 -0.00380 -2.10016 D14 0.00222 -0.00001 0.00000 -0.00249 -0.00249 -0.00027 D15 2.01921 -0.00007 0.00000 -0.00167 -0.00168 2.01753 D16 1.13064 -0.00082 0.00000 0.00397 0.00396 1.13460 D17 3.07185 -0.00028 0.00000 0.00634 0.00634 3.07819 D18 -0.61494 -0.00012 0.00000 0.01627 0.01627 -0.59867 D19 -1.62041 -0.00063 0.00000 -0.02140 -0.02141 -1.64183 D20 0.32079 -0.00009 0.00000 -0.01903 -0.01903 0.30176 D21 2.91719 0.00007 0.00000 -0.00910 -0.00910 2.90809 D22 0.00446 -0.00009 0.00000 -0.00761 -0.00762 -0.00316 D23 2.17571 -0.00001 0.00000 -0.00833 -0.00835 2.16737 D24 -2.09131 -0.00003 0.00000 -0.00887 -0.00889 -2.10020 D25 -2.16689 -0.00009 0.00000 -0.00869 -0.00869 -2.17558 D26 0.00436 0.00000 0.00000 -0.00941 -0.00942 -0.00505 D27 2.02052 -0.00002 0.00000 -0.00995 -0.00996 2.01056 D28 2.10028 -0.00007 0.00000 -0.00778 -0.00777 2.09251 D29 -2.01165 0.00001 0.00000 -0.00851 -0.00850 -2.02015 D30 0.00451 0.00000 0.00000 -0.00905 -0.00905 -0.00454 D31 -1.13419 0.00080 0.00000 0.00287 0.00286 -1.13133 D32 1.61709 0.00059 0.00000 0.02119 0.02119 1.63828 D33 -3.07379 0.00025 0.00000 0.00094 0.00093 -3.07287 D34 -0.32252 0.00004 0.00000 0.01925 0.01926 -0.30326 D35 0.61155 0.00014 0.00000 -0.00891 -0.00892 0.60262 D36 -2.92036 -0.00007 0.00000 0.00941 0.00940 -2.91096 D37 1.13148 -0.00075 0.00000 0.00202 0.00201 1.13349 D38 -0.62046 -0.00005 0.00000 0.01595 0.01597 -0.60449 D39 3.06904 -0.00009 0.00000 -0.00496 -0.00496 3.06407 D40 -1.62003 -0.00054 0.00000 -0.01631 -0.01633 -1.63636 D41 2.91121 0.00017 0.00000 -0.00239 -0.00237 2.90884 D42 0.31752 0.00013 0.00000 -0.02329 -0.02331 0.29422 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.045275 0.001800 NO RMS Displacement 0.011076 0.001200 NO Predicted change in Energy=-1.244439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874439 -2.115448 1.593875 2 6 0 0.593515 -0.784578 1.837031 3 6 0 0.665013 0.162555 0.833880 4 6 0 -0.881500 -0.425621 -0.514226 5 6 0 -1.414415 -1.551955 0.082442 6 6 0 -0.671120 -2.706036 0.240490 7 1 0 0.384303 1.178443 1.040253 8 1 0 1.412207 0.051038 0.069923 9 1 0 -1.464527 0.474891 -0.564644 10 1 0 0.738306 -2.837286 2.377174 11 1 0 1.636488 -2.362552 0.878296 12 1 0 -0.176267 -0.548179 -1.315427 13 1 0 -0.000204 -0.550731 2.704136 14 1 0 -2.269202 -1.419315 0.723460 15 1 0 0.046076 -2.969984 -0.514414 16 1 0 -1.092134 -3.538743 0.772176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381758 0.000000 3 C 2.410550 1.381480 0.000000 4 C 3.222255 2.798736 2.134255 0.000000 5 C 2.800144 2.774748 2.797896 1.381535 0.000000 6 C 2.137569 2.800043 3.219655 2.411254 1.381799 7 H 3.375862 2.128868 1.073972 2.567427 3.407031 8 H 2.702830 2.119241 1.074414 2.414441 3.249544 9 H 4.103636 3.404385 2.566780 1.073957 2.128224 10 H 1.073844 2.127517 3.374342 4.098792 3.398835 11 H 1.074166 2.120605 2.705902 3.468585 3.255527 12 H 3.467615 3.253680 2.415039 1.074382 2.120050 13 H 2.108558 1.076596 2.109300 3.339190 3.142566 14 H 3.335371 3.136571 3.335285 2.108319 1.076642 15 H 2.421012 3.256528 3.466090 2.708169 2.121338 16 H 2.562882 3.400110 4.097680 3.375015 2.127657 6 7 8 9 10 6 C 0.000000 7 H 4.103987 0.000000 8 H 3.459885 1.808084 0.000000 9 H 3.375801 2.547322 2.976226 0.000000 10 H 2.563032 4.247206 3.757655 4.947453 0.000000 11 H 2.418642 3.759367 2.555227 4.444035 1.810729 12 H 2.705938 2.974003 2.191234 1.808304 4.439793 13 H 3.341410 2.430308 3.048952 3.725730 2.425002 14 H 2.107789 3.726902 4.017689 2.427907 3.713559 15 H 1.074206 4.443066 3.366651 3.761862 2.976252 16 H 1.073939 4.950108 4.432991 4.246766 2.533490 11 12 13 14 15 11 H 0.000000 12 H 3.374973 0.000000 13 H 3.048794 4.023418 0.000000 14 H 4.020955 3.048986 3.134624 0.000000 15 H 2.199551 2.560507 4.026660 3.049166 0.000000 16 H 2.973224 3.760368 3.721961 2.424837 1.809508 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 1.072893 1.202305 0.178745 2 6 0 1.387416 -0.004823 -0.415539 3 6 0 1.062675 -1.208223 0.180160 4 6 0 -1.071571 -1.202732 0.177186 5 6 0 -1.387316 0.004488 -0.415741 6 6 0 -1.064666 1.208510 0.180579 7 1 0 1.267940 -2.128754 -0.333557 8 1 0 1.089142 -1.278266 1.251962 9 1 0 -1.279353 -2.119710 -0.341816 10 1 0 1.273178 2.118435 -0.344449 11 1 0 1.103688 1.276920 1.249874 12 1 0 -1.102089 -1.277487 1.248530 13 1 0 1.570831 -0.005414 -1.476396 14 1 0 -1.563768 0.007103 -1.477822 15 1 0 -1.095854 1.283011 1.251744 16 1 0 -1.260295 2.127014 -0.340405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378081 3.7685718 2.3863977 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 228.9667381574 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000304 0.000710 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602774968 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000862035 0.000731922 0.000688064 2 6 0.001549221 -0.000613736 0.000335510 3 6 -0.000021420 0.000580688 -0.000041324 4 6 -0.000171937 0.000520345 -0.000062766 5 6 0.000166481 -0.001132067 -0.000700890 6 6 -0.001136182 0.000334999 0.000457603 7 1 -0.000045287 -0.000016830 0.000087938 8 1 -0.000057972 -0.000003583 0.000044768 9 1 -0.000067647 -0.000014878 -0.000060538 10 1 0.000747004 -0.000059692 0.000122746 11 1 -0.000164436 -0.000190148 -0.000063454 12 1 -0.000049550 -0.000038728 0.000062651 13 1 -0.000335607 -0.000103605 -0.000566484 14 1 0.000399186 0.000118506 0.000025604 15 1 0.000186438 0.000133749 0.000149905 16 1 -0.000136257 -0.000246944 -0.000479333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549221 RMS 0.000464952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757255 RMS 0.000227054 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14552 0.00568 0.01407 0.01734 0.01925 Eigenvalues --- 0.02194 0.04132 0.04790 0.05294 0.06157 Eigenvalues --- 0.06261 0.06432 0.06587 0.06928 0.07062 Eigenvalues --- 0.07872 0.08054 0.08259 0.08604 0.08876 Eigenvalues --- 0.09704 0.09904 0.14924 0.15020 0.15865 Eigenvalues --- 0.16975 0.19258 0.26645 0.34342 0.34347 Eigenvalues --- 0.34359 0.34443 0.34460 0.34532 0.34537 Eigenvalues --- 0.34550 0.34598 0.36426 0.38567 0.40538 Eigenvalues --- 0.42870 0.476281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.60389 -0.58432 -0.17451 -0.17165 0.15479 R5 D20 D34 D33 A16 1 0.15443 0.13874 -0.13114 -0.10925 0.10714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02814 -0.17165 0.00070 -0.14552 2 R2 -0.50048 0.60389 -0.00008 0.00568 3 R3 -0.00221 -0.00148 0.00003 0.01407 4 R4 -0.00255 -0.00003 0.00012 0.01734 5 R5 -0.03954 0.15443 0.00003 0.01925 6 R6 -0.00392 -0.01520 0.00000 0.02194 7 R7 0.33628 -0.58432 -0.00002 0.04132 8 R8 -0.00773 0.00247 0.00031 0.04790 9 R9 -0.00716 0.00160 -0.00004 0.05294 10 R10 -0.05661 0.15479 -0.00006 0.06157 11 R11 -0.00773 0.00261 0.00004 0.06261 12 R12 -0.00717 0.00123 -0.00004 0.06432 13 R13 0.02986 -0.17451 -0.00004 0.06587 14 R14 -0.00390 -0.01374 0.00013 0.06928 15 R15 -0.00271 0.00337 -0.00001 0.07062 16 R16 -0.00201 0.00154 0.00001 0.07872 17 A1 0.17523 -0.09685 0.00012 0.08054 18 A2 0.01646 0.03611 -0.00002 0.08259 19 A3 0.03947 0.02094 -0.00006 0.08604 20 A4 -0.02048 0.02977 -0.00016 0.08876 21 A5 -0.02896 -0.04994 0.00015 0.09704 22 A6 -0.12783 0.00206 0.00005 0.09904 23 A7 -0.02404 0.02919 -0.00021 0.14924 24 A8 -0.01722 -0.02659 0.00005 0.15020 25 A9 -0.00796 -0.01565 -0.00011 0.15865 26 A10 0.01856 0.09870 0.00090 0.16975 27 A11 0.00565 -0.03936 0.00011 0.19258 28 A12 0.00330 -0.03031 0.00114 0.26645 29 A13 -0.03444 0.00900 0.00000 0.34342 30 A14 0.01518 0.02977 -0.00002 0.34347 31 A15 -0.00909 -0.00168 0.00003 0.34359 32 A16 -0.00629 0.10714 0.00000 0.34443 33 A17 -0.03146 0.01126 -0.00001 0.34460 34 A18 0.03031 0.03430 -0.00006 0.34532 35 A19 0.01166 -0.04186 -0.00001 0.34537 36 A20 0.00342 -0.03219 0.00003 0.34550 37 A21 -0.01117 -0.00508 0.00000 0.34598 38 A22 -0.00944 0.02401 -0.00080 0.36426 39 A23 0.00370 -0.00716 -0.00013 0.38567 40 A24 -0.02802 -0.02244 0.00043 0.40538 41 A25 0.15232 -0.10545 0.00079 0.42870 42 A26 -0.06635 -0.04972 -0.00042 0.47628 43 A27 0.02464 0.03845 0.000001000.00000 44 A28 -0.00045 0.02013 0.000001000.00000 45 A29 -0.04588 0.03446 0.000001000.00000 46 A30 -0.01321 0.00507 0.000001000.00000 47 D1 0.14980 0.07096 0.000001000.00000 48 D2 -0.00317 0.02713 0.000001000.00000 49 D3 0.04572 0.08450 0.000001000.00000 50 D4 -0.10725 0.04067 0.000001000.00000 51 D5 0.23328 -0.03943 0.000001000.00000 52 D6 0.08031 -0.08326 0.000001000.00000 53 D7 -0.00602 -0.00548 0.000001000.00000 54 D8 0.00055 -0.01731 0.000001000.00000 55 D9 -0.02470 -0.01843 0.000001000.00000 56 D10 0.07138 0.00900 0.000001000.00000 57 D11 0.07795 -0.00283 0.000001000.00000 58 D12 0.05270 -0.00394 0.000001000.00000 59 D13 -0.06849 0.00366 0.000001000.00000 60 D14 -0.06192 -0.00817 0.000001000.00000 61 D15 -0.08717 -0.00929 0.000001000.00000 62 D16 -0.22466 0.03068 0.000001000.00000 63 D17 -0.25181 0.09270 0.000001000.00000 64 D18 -0.25484 -0.05338 0.000001000.00000 65 D19 -0.06971 0.07672 0.000001000.00000 66 D20 -0.09685 0.13874 0.000001000.00000 67 D21 -0.09988 -0.00734 0.000001000.00000 68 D22 -0.00045 0.00194 0.000001000.00000 69 D23 -0.00338 0.00333 0.000001000.00000 70 D24 -0.01176 0.00738 0.000001000.00000 71 D25 0.00047 0.00188 0.000001000.00000 72 D26 -0.00246 0.00327 0.000001000.00000 73 D27 -0.01084 0.00732 0.000001000.00000 74 D28 0.01053 -0.00434 0.000001000.00000 75 D29 0.00760 -0.00295 0.000001000.00000 76 D30 -0.00078 0.00109 0.000001000.00000 77 D31 0.19086 -0.03987 0.000001000.00000 78 D32 0.08313 -0.06176 0.000001000.00000 79 D33 0.22890 -0.10925 0.000001000.00000 80 D34 0.12117 -0.13114 0.000001000.00000 81 D35 0.22426 0.05420 0.000001000.00000 82 D36 0.11653 0.03231 0.000001000.00000 83 D37 -0.10576 -0.06542 0.000001000.00000 84 D38 -0.11815 0.05041 0.000001000.00000 85 D39 0.00929 -0.07494 0.000001000.00000 86 D40 -0.00455 -0.04664 0.000001000.00000 87 D41 -0.01694 0.06919 0.000001000.00000 88 D42 0.11050 -0.05616 0.000001000.00000 RFO step: Lambda0=3.323351756D-06 Lambda=-1.94730556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228457 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 -0.00047 0.00000 0.00046 0.00046 2.61160 R2 4.03942 0.00076 0.00000 0.00255 0.00255 4.04197 R3 2.02927 0.00003 0.00000 0.00008 0.00008 2.02935 R4 2.02988 -0.00003 0.00000 -0.00012 -0.00012 2.02976 R5 2.61062 0.00036 0.00000 -0.00004 -0.00004 2.61058 R6 2.03447 -0.00029 0.00000 -0.00025 -0.00025 2.03422 R7 4.03316 0.00030 0.00000 0.00809 0.00809 4.04124 R8 2.02951 0.00001 0.00000 0.00003 0.00003 2.02954 R9 2.03035 -0.00007 0.00000 -0.00020 -0.00020 2.03015 R10 2.61072 0.00039 0.00000 0.00002 0.00002 2.61075 R11 2.02949 0.00003 0.00000 0.00007 0.00007 2.02955 R12 2.03029 -0.00007 0.00000 -0.00020 -0.00020 2.03009 R13 2.61122 -0.00059 0.00000 0.00014 0.00014 2.61136 R14 2.03456 -0.00029 0.00000 -0.00025 -0.00025 2.03431 R15 2.02995 -0.00001 0.00000 -0.00007 -0.00007 2.02988 R16 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02943 A1 1.80342 0.00001 0.00000 0.00032 0.00032 1.80374 A2 2.08668 0.00005 0.00000 0.00076 0.00076 2.08744 A3 2.07491 0.00002 0.00000 -0.00026 -0.00027 2.07465 A4 1.75631 0.00040 0.00000 0.00277 0.00277 1.75908 A5 1.59841 -0.00022 0.00000 -0.00180 -0.00180 1.59661 A6 2.00560 -0.00018 0.00000 -0.00126 -0.00126 2.00434 A7 2.12004 0.00056 0.00000 0.00164 0.00164 2.12167 A8 2.05225 -0.00027 0.00000 -0.00034 -0.00034 2.05191 A9 2.05383 -0.00036 0.00000 -0.00113 -0.00113 2.05270 A10 1.80516 -0.00004 0.00000 -0.00122 -0.00122 1.80394 A11 2.08915 -0.00004 0.00000 0.00046 0.00046 2.08961 A12 2.07277 0.00000 0.00000 0.00045 0.00045 2.07322 A13 1.76467 0.00014 0.00000 -0.00136 -0.00136 1.76331 A14 1.59699 -0.00010 0.00000 -0.00004 -0.00004 1.59695 A15 2.00048 0.00004 0.00000 0.00047 0.00047 2.00095 A16 1.80430 0.00004 0.00000 -0.00077 -0.00077 1.80353 A17 1.76394 0.00015 0.00000 -0.00054 -0.00055 1.76340 A18 1.59764 -0.00012 0.00000 -0.00046 -0.00046 1.59718 A19 2.08803 -0.00005 0.00000 -0.00037 -0.00037 2.08766 A20 2.07405 -0.00001 0.00000 0.00110 0.00110 2.07514 A21 2.00093 0.00002 0.00000 0.00023 0.00023 2.00116 A22 2.12095 0.00056 0.00000 0.00190 0.00190 2.12285 A23 2.05212 -0.00032 0.00000 -0.00115 -0.00115 2.05097 A24 2.05090 -0.00027 0.00000 -0.00030 -0.00030 2.05060 A25 1.80349 -0.00003 0.00000 -0.00019 -0.00019 1.80330 A26 1.60089 -0.00028 0.00000 -0.00146 -0.00146 1.59943 A27 1.75608 0.00040 0.00000 0.00219 0.00219 1.75827 A28 2.07600 -0.00002 0.00000 -0.00069 -0.00069 2.07531 A29 2.08673 0.00002 0.00000 0.00084 0.00084 2.08757 A30 2.00329 -0.00005 0.00000 -0.00051 -0.00051 2.00278 D1 -1.13114 0.00029 0.00000 0.00081 0.00081 -1.13032 D2 1.64561 -0.00002 0.00000 0.00109 0.00109 1.64670 D3 -3.06193 -0.00024 0.00000 -0.00320 -0.00320 -3.06513 D4 -0.28519 -0.00054 0.00000 -0.00292 -0.00292 -0.28811 D5 0.60349 0.00004 0.00000 -0.00123 -0.00123 0.60227 D6 -2.90295 -0.00026 0.00000 -0.00095 -0.00095 -2.90390 D7 -0.00214 0.00000 0.00000 -0.00238 -0.00238 -0.00452 D8 2.09775 -0.00011 0.00000 -0.00356 -0.00356 2.09419 D9 -2.16763 -0.00018 0.00000 -0.00414 -0.00414 -2.17177 D10 2.16338 0.00022 0.00000 -0.00028 -0.00028 2.16310 D11 -2.01992 0.00011 0.00000 -0.00145 -0.00145 -2.02137 D12 -0.00211 0.00004 0.00000 -0.00203 -0.00203 -0.00415 D13 -2.10016 0.00004 0.00000 -0.00164 -0.00164 -2.10180 D14 -0.00027 -0.00007 0.00000 -0.00281 -0.00281 -0.00308 D15 2.01753 -0.00014 0.00000 -0.00339 -0.00339 2.01414 D16 1.13460 -0.00032 0.00000 0.00094 0.00094 1.13554 D17 3.07819 -0.00020 0.00000 -0.00140 -0.00140 3.07678 D18 -0.59867 -0.00018 0.00000 0.00156 0.00156 -0.59711 D19 -1.64183 -0.00004 0.00000 0.00050 0.00050 -1.64132 D20 0.30176 0.00009 0.00000 -0.00184 -0.00184 0.29992 D21 2.90809 0.00010 0.00000 0.00112 0.00112 2.90922 D22 -0.00316 0.00001 0.00000 -0.00267 -0.00267 -0.00583 D23 2.16737 0.00003 0.00000 -0.00362 -0.00362 2.16375 D24 -2.10020 0.00005 0.00000 -0.00355 -0.00355 -2.10376 D25 -2.17558 0.00000 0.00000 -0.00211 -0.00211 -2.17769 D26 -0.00505 0.00003 0.00000 -0.00306 -0.00306 -0.00811 D27 2.01056 0.00004 0.00000 -0.00299 -0.00299 2.00757 D28 2.09251 -0.00003 0.00000 -0.00242 -0.00242 2.09009 D29 -2.02015 0.00000 0.00000 -0.00337 -0.00337 -2.02352 D30 -0.00454 0.00001 0.00000 -0.00330 -0.00330 -0.00784 D31 -1.13133 0.00027 0.00000 0.00149 0.00149 -1.12984 D32 1.63828 0.00010 0.00000 0.00276 0.00276 1.64104 D33 -3.07287 0.00008 0.00000 0.00289 0.00289 -3.06998 D34 -0.30326 -0.00009 0.00000 0.00416 0.00416 -0.29910 D35 0.60262 0.00015 0.00000 0.00084 0.00084 0.60346 D36 -2.91096 -0.00002 0.00000 0.00212 0.00212 -2.90884 D37 1.13349 -0.00031 0.00000 0.00134 0.00134 1.13484 D38 -0.60449 0.00004 0.00000 0.00342 0.00342 -0.60107 D39 3.06407 0.00018 0.00000 0.00432 0.00432 3.06839 D40 -1.63636 -0.00013 0.00000 0.00024 0.00024 -1.63612 D41 2.90884 0.00022 0.00000 0.00232 0.00232 2.91116 D42 0.29422 0.00036 0.00000 0.00322 0.00322 0.29744 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.007170 0.001800 NO RMS Displacement 0.002285 0.001200 NO Predicted change in Energy=-8.077390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873837 -2.115961 1.595984 2 6 0 0.594539 -0.784120 1.837058 3 6 0 0.667599 0.163078 0.834111 4 6 0 -0.883724 -0.425340 -0.515145 5 6 0 -1.414403 -1.552692 0.081621 6 6 0 -0.671160 -2.706854 0.239962 7 1 0 0.386700 1.179095 1.039671 8 1 0 1.413938 0.050529 0.069616 9 1 0 -1.467534 0.474884 -0.562330 10 1 0 0.739096 -2.836682 2.380608 11 1 0 1.635340 -2.364877 0.880549 12 1 0 -0.179464 -0.545371 -1.317441 13 1 0 0.000702 -0.548566 2.703452 14 1 0 -2.269536 -1.420543 0.722057 15 1 0 0.047968 -2.968835 -0.513731 16 1 0 -1.092923 -3.541248 0.768382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382000 0.000000 3 C 2.411846 1.381457 0.000000 4 C 3.225537 2.801222 2.138535 0.000000 5 C 2.801180 2.776348 2.800864 1.381547 0.000000 6 C 2.138917 2.801716 3.222079 2.412607 1.381872 7 H 3.377008 2.129140 1.073989 2.570145 3.409471 8 H 2.704661 2.119412 1.074310 2.418191 3.251150 9 H 4.105218 3.405040 2.570226 1.073994 2.128041 10 H 1.073884 2.128228 3.375696 4.102865 3.401695 11 H 1.074101 2.120606 2.707256 3.472096 3.255590 12 H 3.473362 3.256831 2.418386 1.074275 2.120647 13 H 2.108454 1.076461 2.108465 3.340174 3.144008 14 H 3.335888 3.138660 3.338738 2.107504 1.076510 15 H 2.420817 3.255446 3.465472 2.708767 2.120952 16 H 2.566031 3.404608 4.101925 3.376401 2.128226 6 7 8 9 10 6 C 0.000000 7 H 4.105996 0.000000 8 H 3.461187 1.808283 0.000000 9 H 3.376587 2.549609 2.980321 0.000000 10 H 2.566718 4.248383 3.759266 4.949400 0.000000 11 H 2.418107 3.760873 2.557503 4.446793 1.809981 12 H 2.709110 2.974946 2.194984 1.808379 4.446282 13 H 3.343409 2.429398 3.048483 3.724043 2.425887 14 H 2.107562 3.730226 4.019666 2.426005 3.715926 15 H 1.074166 4.442198 3.364926 3.762753 2.978644 16 H 1.073930 4.954243 4.435481 4.247404 2.540075 11 12 13 14 15 11 H 0.000000 12 H 3.381609 0.000000 13 H 3.048607 4.024928 0.000000 14 H 4.020565 3.048586 3.136917 0.000000 15 H 2.197392 2.563367 4.026190 3.048804 0.000000 16 H 2.973189 3.763023 3.727822 2.425686 1.809172 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 1.074344 1.202617 0.177086 2 6 0 1.388239 -0.006004 -0.415054 3 6 0 1.064070 -1.209203 0.181309 4 6 0 -1.074449 -1.202955 0.175980 5 6 0 -1.388084 0.005766 -0.415034 6 6 0 -1.064558 1.209626 0.181307 7 1 0 1.268143 -2.130138 -0.332194 8 1 0 1.089294 -1.278759 1.253068 9 1 0 -1.281402 -2.118477 -0.345990 10 1 0 1.277313 2.118212 -0.346094 11 1 0 1.104427 1.278694 1.248067 12 1 0 -1.105680 -1.280740 1.246981 13 1 0 1.571541 -0.008321 -1.475791 14 1 0 -1.565328 0.008973 -1.476848 15 1 0 -1.092957 1.282590 1.252616 16 1 0 -1.262724 2.128877 -0.337378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347747 3.7627436 2.3827048 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 228.8698179215 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000019 0.000304 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) = -231.602787149 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862473 0.000631582 0.000251702 2 6 0.001310073 -0.000283243 0.000178805 3 6 -0.000031395 0.000164710 0.000186473 4 6 -0.000262472 0.000138500 0.000096837 5 6 0.000096716 -0.000638636 -0.000695290 6 6 -0.000630056 0.000438439 0.000438972 7 1 -0.000021899 -0.000067895 0.000115397 8 1 -0.000097622 -0.000036554 -0.000083857 9 1 -0.000045732 -0.000055849 -0.000082714 10 1 0.000524704 0.000016090 0.000107442 11 1 -0.000051726 -0.000139088 -0.000071933 12 1 0.000110294 -0.000048764 0.000123837 13 1 -0.000354592 -0.000118694 -0.000415436 14 1 0.000297568 0.000071025 0.000115378 15 1 0.000144729 0.000065961 0.000058031 16 1 -0.000126119 -0.000137586 -0.000323645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310073 RMS 0.000349332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545945 RMS 0.000154563 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14053 0.00625 0.01421 0.01876 0.01920 Eigenvalues --- 0.02472 0.04124 0.04459 0.05286 0.06147 Eigenvalues --- 0.06263 0.06424 0.06577 0.06878 0.07183 Eigenvalues --- 0.07870 0.07998 0.08258 0.08589 0.08806 Eigenvalues --- 0.09692 0.10029 0.14638 0.15022 0.15537 Eigenvalues --- 0.15920 0.19250 0.25833 0.34342 0.34349 Eigenvalues --- 0.34361 0.34443 0.34460 0.34533 0.34536 Eigenvalues --- 0.34550 0.34598 0.36082 0.38569 0.40434 Eigenvalues --- 0.42566 0.473561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.63107 -0.55479 -0.17249 -0.16868 0.15555 R5 D20 A25 D34 A16 1 0.15506 0.12814 -0.11068 -0.10611 0.10346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02823 -0.16868 0.00033 -0.14053 2 R2 -0.49966 0.63107 -0.00027 0.00625 3 R3 -0.00219 -0.00165 0.00004 0.01421 4 R4 -0.00255 -0.00106 -0.00018 0.01876 5 R5 -0.03944 0.15506 0.00008 0.01920 6 R6 -0.00394 -0.01442 0.00011 0.02472 7 R7 0.33723 -0.55479 -0.00003 0.04124 8 R8 -0.00771 0.00270 -0.00023 0.04459 9 R9 -0.00718 0.00111 -0.00002 0.05286 10 R10 -0.05663 0.15555 -0.00005 0.06147 11 R11 -0.00771 0.00279 0.00002 0.06263 12 R12 -0.00719 0.00079 -0.00005 0.06424 13 R13 0.02989 -0.17249 -0.00005 0.06577 14 R14 -0.00393 -0.01291 0.00011 0.06878 15 R15 -0.00271 0.00258 -0.00011 0.07183 16 R16 -0.00201 0.00126 -0.00001 0.07870 17 A1 0.17501 -0.10002 0.00014 0.07998 18 A2 0.01631 0.04151 -0.00001 0.08258 19 A3 0.03962 0.02012 -0.00006 0.08589 20 A4 -0.02023 0.03590 -0.00013 0.08806 21 A5 -0.02908 -0.05982 -0.00005 0.09692 22 A6 -0.12810 0.00076 -0.00011 0.10029 23 A7 -0.02391 0.03212 0.00050 0.14638 24 A8 -0.01720 -0.02469 -0.00008 0.15022 25 A9 -0.00801 -0.01675 0.00052 0.15537 26 A10 0.01832 0.09341 -0.00022 0.15920 27 A11 0.00568 -0.03657 0.00005 0.19250 28 A12 0.00329 -0.02848 0.00057 0.25833 29 A13 -0.03452 -0.00038 -0.00001 0.34342 30 A14 0.01542 0.03274 0.00005 0.34349 31 A15 -0.00906 0.00026 -0.00003 0.34361 32 A16 -0.00657 0.10346 0.00005 0.34443 33 A17 -0.03148 0.00552 0.00002 0.34460 34 A18 0.03059 0.03564 0.00001 0.34533 35 A19 0.01158 -0.04407 -0.00001 0.34536 36 A20 0.00351 -0.02615 0.00001 0.34550 37 A21 -0.01118 -0.00416 0.00000 0.34598 38 A22 -0.00908 0.02844 -0.00041 0.36082 39 A23 0.00352 -0.00900 -0.00003 0.38569 40 A24 -0.02799 -0.02098 0.00024 0.40434 41 A25 0.15206 -0.11068 -0.00039 0.42566 42 A26 -0.06642 -0.05600 -0.00067 0.47356 43 A27 0.02491 0.04167 0.000001000.00000 44 A28 -0.00036 0.01822 0.000001000.00000 45 A29 -0.04605 0.04068 0.000001000.00000 46 A30 -0.01322 0.00474 0.000001000.00000 47 D1 0.14999 0.07097 0.000001000.00000 48 D2 -0.00302 0.03827 0.000001000.00000 49 D3 0.04525 0.07668 0.000001000.00000 50 D4 -0.10776 0.04398 0.000001000.00000 51 D5 0.23306 -0.05325 0.000001000.00000 52 D6 0.08004 -0.08594 0.000001000.00000 53 D7 -0.00651 -0.02072 0.000001000.00000 54 D8 -0.00015 -0.03697 0.000001000.00000 55 D9 -0.02554 -0.03955 0.000001000.00000 56 D10 0.07154 0.00072 0.000001000.00000 57 D11 0.07789 -0.01554 0.000001000.00000 58 D12 0.05250 -0.01812 0.000001000.00000 59 D13 -0.06871 -0.00758 0.000001000.00000 60 D14 -0.06236 -0.02383 0.000001000.00000 61 D15 -0.08774 -0.02641 0.000001000.00000 62 D16 -0.22440 0.04591 0.000001000.00000 63 D17 -0.25181 0.09385 0.000001000.00000 64 D18 -0.25471 -0.03920 0.000001000.00000 65 D19 -0.06949 0.08020 0.000001000.00000 66 D20 -0.09690 0.12814 0.000001000.00000 67 D21 -0.09980 -0.00491 0.000001000.00000 68 D22 -0.00079 -0.01572 0.000001000.00000 69 D23 -0.00387 -0.02080 0.000001000.00000 70 D24 -0.01220 -0.01624 0.000001000.00000 71 D25 0.00020 -0.01252 0.000001000.00000 72 D26 -0.00288 -0.01761 0.000001000.00000 73 D27 -0.01121 -0.01305 0.000001000.00000 74 D28 0.01018 -0.02022 0.000001000.00000 75 D29 0.00710 -0.02530 0.000001000.00000 76 D30 -0.00123 -0.02075 0.000001000.00000 77 D31 0.19078 -0.03816 0.000001000.00000 78 D32 0.08327 -0.04759 0.000001000.00000 79 D33 0.22906 -0.09668 0.000001000.00000 80 D34 0.12156 -0.10611 0.000001000.00000 81 D35 0.22438 0.05746 0.000001000.00000 82 D36 0.11687 0.04803 0.000001000.00000 83 D37 -0.10561 -0.05122 0.000001000.00000 84 D38 -0.11760 0.07567 0.000001000.00000 85 D39 0.00982 -0.05761 0.000001000.00000 86 D40 -0.00450 -0.04422 0.000001000.00000 87 D41 -0.01649 0.08268 0.000001000.00000 88 D42 0.11093 -0.05060 0.000001000.00000 RFO step: Lambda0=7.594847798D-07 Lambda=-2.32251835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520294 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 -0.00053 0.00000 -0.00055 -0.00055 2.61105 R2 4.04197 0.00034 0.00000 -0.00061 -0.00061 4.04136 R3 2.02935 0.00000 0.00000 0.00006 0.00006 2.02941 R4 2.02976 0.00004 0.00000 0.00041 0.00041 2.03017 R5 2.61058 -0.00010 0.00000 -0.00177 -0.00177 2.60880 R6 2.03422 -0.00016 0.00000 -0.00028 -0.00028 2.03394 R7 4.04124 0.00018 0.00000 0.00663 0.00663 4.04788 R8 2.02954 -0.00004 0.00000 -0.00026 -0.00026 2.02929 R9 2.03015 0.00000 0.00000 0.00003 0.00003 2.03018 R10 2.61075 -0.00005 0.00000 -0.00133 -0.00133 2.60942 R11 2.02955 -0.00002 0.00000 -0.00011 -0.00011 2.02944 R12 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R13 2.61136 -0.00055 0.00000 -0.00082 -0.00082 2.61054 R14 2.03431 -0.00016 0.00000 -0.00027 -0.00027 2.03404 R15 2.02988 0.00004 0.00000 0.00035 0.00035 2.03023 R16 2.02943 0.00000 0.00000 -0.00003 -0.00003 2.02941 A1 1.80374 0.00007 0.00000 0.00191 0.00190 1.80564 A2 2.08744 -0.00002 0.00000 -0.00029 -0.00031 2.08714 A3 2.07465 0.00002 0.00000 -0.00026 -0.00026 2.07439 A4 1.75908 0.00028 0.00000 0.00642 0.00642 1.76550 A5 1.59661 -0.00016 0.00000 -0.00273 -0.00272 1.59389 A6 2.00434 -0.00010 0.00000 -0.00246 -0.00246 2.00187 A7 2.12167 0.00025 0.00000 0.00164 0.00163 2.12331 A8 2.05191 -0.00015 0.00000 -0.00133 -0.00133 2.05058 A9 2.05270 -0.00018 0.00000 -0.00213 -0.00214 2.05057 A10 1.80394 0.00003 0.00000 -0.00077 -0.00078 1.80316 A11 2.08961 -0.00006 0.00000 0.00011 0.00011 2.08972 A12 2.07322 0.00003 0.00000 0.00099 0.00098 2.07420 A13 1.76331 0.00010 0.00000 -0.00215 -0.00214 1.76117 A14 1.59695 -0.00016 0.00000 -0.00219 -0.00219 1.59476 A15 2.00095 0.00005 0.00000 0.00155 0.00154 2.00249 A16 1.80353 0.00006 0.00000 0.00047 0.00046 1.80399 A17 1.76340 0.00013 0.00000 0.00021 0.00021 1.76361 A18 1.59718 -0.00019 0.00000 -0.00416 -0.00416 1.59302 A19 2.08766 -0.00005 0.00000 -0.00076 -0.00076 2.08689 A20 2.07514 0.00001 0.00000 0.00161 0.00160 2.07675 A21 2.00116 0.00004 0.00000 0.00092 0.00092 2.00208 A22 2.12285 0.00025 0.00000 0.00167 0.00167 2.12452 A23 2.05097 -0.00014 0.00000 -0.00106 -0.00106 2.04991 A24 2.05060 -0.00015 0.00000 -0.00084 -0.00084 2.04977 A25 1.80330 0.00003 0.00000 0.00048 0.00047 1.80377 A26 1.59943 -0.00021 0.00000 -0.00223 -0.00223 1.59720 A27 1.75827 0.00028 0.00000 0.00493 0.00493 1.76319 A28 2.07531 -0.00001 0.00000 -0.00193 -0.00193 2.07338 A29 2.08757 -0.00003 0.00000 0.00116 0.00115 2.08872 A30 2.00278 -0.00002 0.00000 -0.00101 -0.00101 2.00177 D1 -1.13032 0.00022 0.00000 0.00515 0.00516 -1.12516 D2 1.64670 -0.00004 0.00000 -0.00092 -0.00092 1.64578 D3 -3.06513 -0.00017 0.00000 -0.00402 -0.00402 -3.06915 D4 -0.28811 -0.00043 0.00000 -0.01010 -0.01010 -0.29821 D5 0.60227 0.00008 0.00000 0.00297 0.00297 0.60524 D6 -2.90390 -0.00018 0.00000 -0.00310 -0.00311 -2.90701 D7 -0.00452 0.00001 0.00000 -0.00747 -0.00747 -0.01199 D8 2.09419 -0.00006 0.00000 -0.01005 -0.01005 2.08414 D9 -2.17177 -0.00009 0.00000 -0.01098 -0.01099 -2.18275 D10 2.16310 0.00013 0.00000 -0.00436 -0.00436 2.15874 D11 -2.02137 0.00006 0.00000 -0.00694 -0.00694 -2.02831 D12 -0.00415 0.00003 0.00000 -0.00787 -0.00787 -0.01202 D13 -2.10180 0.00002 0.00000 -0.00673 -0.00673 -2.10853 D14 -0.00308 -0.00005 0.00000 -0.00931 -0.00931 -0.01239 D15 2.01414 -0.00008 0.00000 -0.01024 -0.01024 2.00390 D16 1.13554 -0.00025 0.00000 0.00099 0.00099 1.13653 D17 3.07678 -0.00014 0.00000 -0.00217 -0.00217 3.07461 D18 -0.59711 -0.00008 0.00000 0.00373 0.00373 -0.59337 D19 -1.64132 0.00000 0.00000 0.00691 0.00691 -1.63441 D20 0.29992 0.00011 0.00000 0.00375 0.00374 0.30366 D21 2.90922 0.00017 0.00000 0.00965 0.00965 2.91887 D22 -0.00583 0.00001 0.00000 -0.00745 -0.00745 -0.01329 D23 2.16375 0.00003 0.00000 -0.00802 -0.00802 2.15572 D24 -2.10376 0.00005 0.00000 -0.00800 -0.00800 -2.11176 D25 -2.17769 0.00003 0.00000 -0.00636 -0.00636 -2.18406 D26 -0.00811 0.00005 0.00000 -0.00693 -0.00693 -0.01505 D27 2.00757 0.00006 0.00000 -0.00691 -0.00691 2.00066 D28 2.09009 0.00000 0.00000 -0.00719 -0.00719 2.08290 D29 -2.02352 0.00002 0.00000 -0.00776 -0.00776 -2.03128 D30 -0.00784 0.00003 0.00000 -0.00774 -0.00774 -0.01557 D31 -1.12984 0.00022 0.00000 0.00576 0.00576 -1.12408 D32 1.64104 0.00006 0.00000 0.00488 0.00487 1.64592 D33 -3.06998 0.00005 0.00000 0.00553 0.00553 -3.06444 D34 -0.29910 -0.00011 0.00000 0.00465 0.00465 -0.29445 D35 0.60346 0.00004 0.00000 0.00162 0.00162 0.60508 D36 -2.90884 -0.00012 0.00000 0.00074 0.00073 -2.90811 D37 1.13484 -0.00025 0.00000 0.00175 0.00175 1.13658 D38 -0.60107 -0.00002 0.00000 0.00476 0.00476 -0.59631 D39 3.06839 0.00011 0.00000 0.00875 0.00875 3.07714 D40 -1.63612 -0.00009 0.00000 0.00268 0.00268 -1.63344 D41 2.91116 0.00014 0.00000 0.00569 0.00569 2.91685 D42 0.29744 0.00026 0.00000 0.00968 0.00968 0.30712 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.018202 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-1.126221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871003 -2.116160 1.599532 2 6 0 0.596906 -0.782823 1.836609 3 6 0 0.671767 0.161880 0.832734 4 6 0 -0.887495 -0.424598 -0.513781 5 6 0 -1.414483 -1.553988 0.080770 6 6 0 -0.669551 -2.706586 0.238770 7 1 0 0.392648 1.178636 1.036353 8 1 0 1.414145 0.044660 0.065072 9 1 0 -1.472887 0.474820 -0.555017 10 1 0 0.737863 -2.833136 2.387897 11 1 0 1.632972 -2.369887 0.885961 12 1 0 -0.183464 -0.539415 -1.317011 13 1 0 -0.000010 -0.544189 2.699858 14 1 0 -2.269730 -1.424381 0.721336 15 1 0 0.053585 -2.962580 -0.513408 16 1 0 -1.092292 -3.545755 0.758750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381710 0.000000 3 C 2.411875 1.380520 0.000000 4 C 3.227970 2.802875 2.142045 0.000000 5 C 2.801093 2.779092 2.803942 1.380844 0.000000 6 C 2.138594 2.803189 3.221805 2.412738 1.381438 7 H 3.376636 2.128251 1.073853 2.571389 3.412637 8 H 2.705312 2.119187 1.074323 2.419261 3.249163 9 H 4.104763 3.403761 2.573582 1.073935 2.126899 10 H 1.073918 2.127808 3.375355 4.106407 3.404651 11 H 1.074317 2.120363 2.708615 3.477957 3.255919 12 H 3.479117 3.257844 2.417569 1.074254 2.120981 13 H 2.107243 1.076315 2.106175 3.336077 3.143255 14 H 3.333765 3.142137 3.343805 2.106099 1.076369 15 H 2.418494 3.251018 3.457817 2.706840 2.119529 16 H 2.570055 3.413057 4.106572 3.376818 2.128521 6 7 8 9 10 6 C 0.000000 7 H 4.106014 0.000000 8 H 3.455621 1.809073 0.000000 9 H 3.375913 2.551086 2.984042 0.000000 10 H 2.572076 4.247370 3.759599 4.948811 0.000000 11 H 2.415333 3.762052 2.559645 4.451420 1.808765 12 H 2.711709 2.970173 2.191724 1.808845 4.453801 13 H 3.343831 2.426840 3.047733 3.715099 2.425089 14 H 2.106535 3.736735 4.019913 2.423014 3.715862 15 H 1.074351 4.434680 3.351008 3.761325 2.983716 16 H 1.073915 4.960038 4.433339 4.246865 2.551747 11 12 13 14 15 11 H 0.000000 12 H 3.391630 0.000000 13 H 3.047955 4.021060 0.000000 14 H 4.018975 3.048037 3.137023 0.000000 15 H 2.191798 2.563923 4.022010 3.047694 0.000000 16 H 2.970843 3.764682 3.737697 2.426517 1.808732 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 1.076758 1.201419 0.172488 2 6 0 1.389641 -0.009880 -0.414011 3 6 0 1.063415 -1.210390 0.184477 4 6 0 -1.078578 -1.201563 0.172413 5 6 0 -1.389383 0.009488 -0.413663 6 6 0 -1.061783 1.211088 0.184003 7 1 0 1.265699 -2.132733 -0.326918 8 1 0 1.082848 -1.277189 1.256545 9 1 0 -1.285165 -2.114042 -0.354882 10 1 0 1.285839 2.114511 -0.352723 11 1 0 1.107694 1.282301 1.243310 12 1 0 -1.108821 -1.284841 1.243007 13 1 0 1.569067 -0.016400 -1.475245 14 1 0 -1.567791 0.015788 -1.475125 15 1 0 -1.084065 1.278929 1.255978 16 1 0 -1.265725 2.132694 -0.328193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363802 3.7587462 2.3805889 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 228.8527184511 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000135 0.000986 Ang= -0.11 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) = -231.602796947 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000294835 -0.000513595 -0.000437811 2 6 0.000185496 0.000284068 0.000193029 3 6 0.000254097 0.000226366 0.000133349 4 6 -0.000273581 0.000043987 -0.000189437 5 6 -0.000361264 0.000204169 -0.000203596 6 6 0.000529578 -0.000169737 0.000291124 7 1 0.000013974 0.000020725 0.000041341 8 1 -0.000048425 0.000074300 0.000045864 9 1 -0.000003609 -0.000001341 -0.000181414 10 1 0.000121475 -0.000043555 0.000014476 11 1 -0.000002075 0.000016512 0.000095066 12 1 0.000028706 -0.000073606 0.000134403 13 1 -0.000109738 -0.000022952 -0.000041497 14 1 0.000065401 0.000023056 0.000092683 15 1 -0.000081032 -0.000080069 0.000005393 16 1 -0.000024167 0.000011672 0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529578 RMS 0.000187408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460602 RMS 0.000095931 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14087 0.00836 0.01434 0.01825 0.01927 Eigenvalues --- 0.02076 0.04113 0.04305 0.05276 0.06133 Eigenvalues --- 0.06270 0.06437 0.06572 0.06905 0.07079 Eigenvalues --- 0.07859 0.08006 0.08262 0.08579 0.08773 Eigenvalues --- 0.09697 0.09922 0.14536 0.15016 0.15461 Eigenvalues --- 0.15904 0.19264 0.25903 0.34342 0.34351 Eigenvalues --- 0.34361 0.34444 0.34461 0.34534 0.34536 Eigenvalues --- 0.34550 0.34598 0.36072 0.38576 0.40423 Eigenvalues --- 0.42498 0.476311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.59652 -0.59197 -0.16848 -0.16566 0.15823 R10 D20 D34 A25 A16 1 0.15796 0.13463 -0.12603 -0.10826 0.10341 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02818 -0.16566 -0.00055 -0.14087 2 R2 -0.49874 0.59652 0.00005 0.00836 3 R3 -0.00217 -0.00161 0.00002 0.01434 4 R4 -0.00248 -0.00110 -0.00005 0.01825 5 R5 -0.03940 0.15823 0.00006 0.01927 6 R6 -0.00396 -0.01361 -0.00019 0.02076 7 R7 0.33778 -0.59197 0.00001 0.04113 8 R8 -0.00772 0.00328 0.00013 0.04305 9 R9 -0.00715 0.00179 -0.00004 0.05276 10 R10 -0.05688 0.15796 -0.00010 0.06133 11 R11 -0.00770 0.00317 0.00004 0.06270 12 R12 -0.00717 0.00166 0.00005 0.06437 13 R13 0.02983 -0.16848 -0.00006 0.06572 14 R14 -0.00395 -0.01216 0.00004 0.06905 15 R15 -0.00265 0.00238 0.00008 0.07079 16 R16 -0.00199 0.00158 0.00000 0.07859 17 A1 0.17484 -0.10141 -0.00001 0.08006 18 A2 0.01562 0.04267 -0.00004 0.08262 19 A3 0.03973 0.01711 0.00003 0.08579 20 A4 -0.01964 0.02489 -0.00005 0.08773 21 A5 -0.02929 -0.04618 0.00001 0.09697 22 A6 -0.12867 0.00303 0.00010 0.09922 23 A7 -0.02421 0.02247 -0.00021 0.14536 24 A8 -0.01752 -0.02238 -0.00002 0.15016 25 A9 -0.00845 -0.01281 0.00015 0.15461 26 A10 0.01811 0.09578 -0.00012 0.15904 27 A11 0.00562 -0.03728 -0.00001 0.19264 28 A12 0.00330 -0.03136 0.00008 0.25903 29 A13 -0.03459 -0.00060 0.00000 0.34342 30 A14 0.01558 0.04509 -0.00007 0.34351 31 A15 -0.00895 -0.00270 0.00002 0.34361 32 A16 -0.00686 0.10341 -0.00004 0.34444 33 A17 -0.03131 -0.00013 -0.00003 0.34461 34 A18 0.03072 0.05243 -0.00011 0.34534 35 A19 0.01143 -0.04144 -0.00001 0.34536 36 A20 0.00363 -0.03140 0.00002 0.34550 37 A21 -0.01120 -0.00653 -0.00001 0.34598 38 A22 -0.00862 0.01666 -0.00005 0.36072 39 A23 0.00319 -0.00571 -0.00003 0.38576 40 A24 -0.02819 -0.01730 -0.00005 0.40423 41 A25 0.15170 -0.10826 0.00013 0.42498 42 A26 -0.06645 -0.04629 0.00052 0.47631 43 A27 0.02553 0.03523 0.000001000.00000 44 A28 -0.00030 0.01677 0.000001000.00000 45 A29 -0.04665 0.03994 0.000001000.00000 46 A30 -0.01328 0.00455 0.000001000.00000 47 D1 0.15060 0.05892 0.000001000.00000 48 D2 -0.00325 0.01723 0.000001000.00000 49 D3 0.04461 0.07879 0.000001000.00000 50 D4 -0.10924 0.03711 0.000001000.00000 51 D5 0.23325 -0.05082 0.000001000.00000 52 D6 0.07940 -0.09250 0.000001000.00000 53 D7 -0.00792 -0.00356 0.000001000.00000 54 D8 -0.00198 -0.01769 0.000001000.00000 55 D9 -0.02767 -0.01929 0.000001000.00000 56 D10 0.07138 0.01331 0.000001000.00000 57 D11 0.07732 -0.00083 0.000001000.00000 58 D12 0.05163 -0.00242 0.000001000.00000 59 D13 -0.06975 0.00880 0.000001000.00000 60 D14 -0.06381 -0.00534 0.000001000.00000 61 D15 -0.08949 -0.00693 0.000001000.00000 62 D16 -0.22398 0.04207 0.000001000.00000 63 D17 -0.25166 0.09101 0.000001000.00000 64 D18 -0.25436 -0.05827 0.000001000.00000 65 D19 -0.06830 0.08568 0.000001000.00000 66 D20 -0.09598 0.13463 0.000001000.00000 67 D21 -0.09867 -0.01465 0.000001000.00000 68 D22 -0.00170 0.00202 0.000001000.00000 69 D23 -0.00499 -0.00255 0.000001000.00000 70 D24 -0.01319 0.00263 0.000001000.00000 71 D25 -0.00057 0.00545 0.000001000.00000 72 D26 -0.00386 0.00088 0.000001000.00000 73 D27 -0.01206 0.00606 0.000001000.00000 74 D28 0.00920 -0.00186 0.000001000.00000 75 D29 0.00591 -0.00643 0.000001000.00000 76 D30 -0.00229 -0.00125 0.000001000.00000 77 D31 0.19099 -0.05036 0.000001000.00000 78 D32 0.08340 -0.07343 0.000001000.00000 79 D33 0.22932 -0.10296 0.000001000.00000 80 D34 0.12173 -0.12603 0.000001000.00000 81 D35 0.22463 0.06363 0.000001000.00000 82 D36 0.11704 0.04056 0.000001000.00000 83 D37 -0.10540 -0.05498 0.000001000.00000 84 D38 -0.11673 0.05896 0.000001000.00000 85 D39 0.01088 -0.06823 0.000001000.00000 86 D40 -0.00417 -0.03425 0.000001000.00000 87 D41 -0.01551 0.07969 0.000001000.00000 88 D42 0.11211 -0.04750 0.000001000.00000 RFO step: Lambda0=2.166951797D-06 Lambda=-4.62042381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160506 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 0.00046 0.00000 0.00045 0.00045 2.61150 R2 4.04136 -0.00028 0.00000 0.00073 0.00073 4.04209 R3 2.02941 0.00002 0.00000 0.00006 0.00006 2.02947 R4 2.03017 -0.00007 0.00000 -0.00017 -0.00017 2.03000 R5 2.60880 0.00014 0.00000 0.00119 0.00119 2.60999 R6 2.03394 0.00002 0.00000 0.00013 0.00013 2.03407 R7 4.04788 0.00040 0.00000 -0.00276 -0.00276 4.04512 R8 2.02929 0.00002 0.00000 0.00011 0.00011 2.02939 R9 2.03018 -0.00007 0.00000 -0.00013 -0.00013 2.03005 R10 2.60942 0.00010 0.00000 0.00102 0.00102 2.61044 R11 2.02944 0.00001 0.00000 0.00005 0.00005 2.02950 R12 2.03005 -0.00007 0.00000 -0.00012 -0.00012 2.02992 R13 2.61054 0.00042 0.00000 0.00047 0.00047 2.61101 R14 2.03404 0.00001 0.00000 0.00008 0.00008 2.03412 R15 2.03023 -0.00004 0.00000 -0.00009 -0.00009 2.03014 R16 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 A1 1.80564 0.00002 0.00000 -0.00057 -0.00057 1.80507 A2 2.08714 -0.00001 0.00000 0.00015 0.00015 2.08729 A3 2.07439 0.00000 0.00000 0.00012 0.00012 2.07450 A4 1.76550 0.00001 0.00000 -0.00076 -0.00076 1.76474 A5 1.59389 0.00006 0.00000 0.00130 0.00130 1.59519 A6 2.00187 -0.00004 0.00000 -0.00022 -0.00022 2.00165 A7 2.12331 0.00006 0.00000 -0.00023 -0.00023 2.12308 A8 2.05058 -0.00005 0.00000 -0.00042 -0.00043 2.05015 A9 2.05057 -0.00003 0.00000 0.00002 0.00002 2.05058 A10 1.80316 -0.00007 0.00000 0.00026 0.00026 1.80342 A11 2.08972 0.00004 0.00000 0.00004 0.00004 2.08976 A12 2.07420 -0.00002 0.00000 -0.00057 -0.00057 2.07363 A13 1.76117 0.00006 0.00000 0.00048 0.00048 1.76165 A14 1.59476 0.00002 0.00000 0.00131 0.00131 1.59607 A15 2.00249 -0.00002 0.00000 -0.00051 -0.00051 2.00198 A16 1.80399 -0.00004 0.00000 0.00028 0.00028 1.80426 A17 1.76361 0.00009 0.00000 0.00046 0.00046 1.76408 A18 1.59302 -0.00004 0.00000 0.00125 0.00125 1.59427 A19 2.08689 0.00001 0.00000 0.00024 0.00024 2.08713 A20 2.07675 -0.00001 0.00000 -0.00085 -0.00085 2.07590 A21 2.00208 -0.00001 0.00000 -0.00042 -0.00042 2.00166 A22 2.12452 0.00003 0.00000 -0.00074 -0.00074 2.12378 A23 2.04991 -0.00002 0.00000 0.00011 0.00011 2.05002 A24 2.04977 -0.00002 0.00000 0.00006 0.00006 2.04983 A25 1.80377 0.00008 0.00000 -0.00016 -0.00016 1.80362 A26 1.59720 0.00002 0.00000 0.00087 0.00087 1.59806 A27 1.76319 -0.00003 0.00000 -0.00065 -0.00065 1.76254 A28 2.07338 0.00000 0.00000 0.00005 0.00005 2.07343 A29 2.08872 -0.00002 0.00000 0.00008 0.00008 2.08880 A30 2.00177 -0.00001 0.00000 -0.00014 -0.00014 2.00164 D1 -1.12516 -0.00003 0.00000 -0.00105 -0.00105 -1.12621 D2 1.64578 -0.00007 0.00000 -0.00297 -0.00297 1.64281 D3 -3.06915 -0.00005 0.00000 0.00022 0.00022 -3.06893 D4 -0.29821 -0.00009 0.00000 -0.00170 -0.00170 -0.29991 D5 0.60524 0.00005 0.00000 0.00020 0.00020 0.60544 D6 -2.90701 0.00001 0.00000 -0.00173 -0.00173 -2.90873 D7 -0.01199 0.00003 0.00000 0.00174 0.00174 -0.01025 D8 2.08414 0.00004 0.00000 0.00201 0.00201 2.08615 D9 -2.18275 0.00003 0.00000 0.00199 0.00199 -2.18076 D10 2.15874 0.00003 0.00000 0.00136 0.00136 2.16010 D11 -2.02831 0.00004 0.00000 0.00163 0.00163 -2.02668 D12 -0.01202 0.00003 0.00000 0.00161 0.00161 -0.01041 D13 -2.10853 0.00000 0.00000 0.00133 0.00133 -2.10719 D14 -0.01239 0.00002 0.00000 0.00161 0.00161 -0.01079 D15 2.00390 0.00000 0.00000 0.00159 0.00159 2.00548 D16 1.13653 -0.00006 0.00000 -0.00056 -0.00056 1.13597 D17 3.07461 -0.00001 0.00000 0.00025 0.00025 3.07485 D18 -0.59337 -0.00003 0.00000 -0.00208 -0.00208 -0.59545 D19 -1.63441 -0.00001 0.00000 0.00146 0.00146 -1.63295 D20 0.30366 0.00004 0.00000 0.00226 0.00226 0.30593 D21 2.91887 0.00002 0.00000 -0.00006 -0.00006 2.91881 D22 -0.01329 0.00005 0.00000 0.00232 0.00232 -0.01097 D23 2.15572 0.00009 0.00000 0.00289 0.00289 2.15861 D24 -2.11176 0.00008 0.00000 0.00279 0.00279 -2.10896 D25 -2.18406 0.00001 0.00000 0.00197 0.00197 -2.18209 D26 -0.01505 0.00005 0.00000 0.00254 0.00254 -0.01251 D27 2.00066 0.00004 0.00000 0.00245 0.00245 2.00311 D28 2.08290 0.00002 0.00000 0.00214 0.00214 2.08504 D29 -2.03128 0.00006 0.00000 0.00271 0.00271 -2.02857 D30 -0.01557 0.00005 0.00000 0.00262 0.00262 -0.01296 D31 -1.12408 0.00003 0.00000 -0.00165 -0.00165 -1.12573 D32 1.64592 -0.00001 0.00000 -0.00335 -0.00335 1.64256 D33 -3.06444 -0.00005 0.00000 -0.00253 -0.00253 -3.06698 D34 -0.29445 -0.00009 0.00000 -0.00424 -0.00424 -0.29869 D35 0.60508 -0.00004 0.00000 -0.00028 -0.00028 0.60481 D36 -2.90811 -0.00008 0.00000 -0.00198 -0.00198 -2.91009 D37 1.13658 -0.00001 0.00000 -0.00058 -0.00058 1.13600 D38 -0.59631 -0.00008 0.00000 -0.00153 -0.00153 -0.59784 D39 3.07714 0.00000 0.00000 -0.00147 -0.00147 3.07567 D40 -1.63344 0.00003 0.00000 0.00111 0.00111 -1.63233 D41 2.91685 -0.00004 0.00000 0.00016 0.00016 2.91701 D42 0.30712 0.00004 0.00000 0.00023 0.00023 0.30734 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004766 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-1.227126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871913 -2.116313 1.598695 2 6 0 0.596614 -0.783147 1.836712 3 6 0 0.670657 0.162486 0.832784 4 6 0 -0.886262 -0.424547 -0.513877 5 6 0 -1.414758 -1.553566 0.081297 6 6 0 -0.670257 -2.706757 0.239161 7 1 0 0.390914 1.179031 1.036896 8 1 0 1.414499 0.046744 0.066413 9 1 0 -1.471297 0.475022 -0.557539 10 1 0 0.739333 -2.834089 2.386465 11 1 0 1.634078 -2.368999 0.885099 12 1 0 -0.182355 -0.541352 -1.316844 13 1 0 -0.002019 -0.546168 2.699312 14 1 0 -2.268838 -1.422641 0.723223 15 1 0 0.051467 -2.963969 -0.513892 16 1 0 -1.092712 -3.545235 0.760518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381946 0.000000 3 C 2.412478 1.381150 0.000000 4 C 3.227415 2.802281 2.140584 0.000000 5 C 2.801436 2.778604 2.803305 1.381385 0.000000 6 C 2.138982 2.803107 3.222265 2.412924 1.381684 7 H 3.377317 2.128886 1.073909 2.570513 3.411848 8 H 2.705754 2.119343 1.074254 2.419163 3.250524 9 H 4.105483 3.404656 2.572672 1.073963 2.127552 10 H 1.073947 2.128136 3.376108 4.106146 3.404944 11 H 1.074228 2.120573 2.709120 3.477088 3.256752 12 H 3.477405 3.257326 2.417420 1.074190 2.120894 13 H 2.107243 1.076382 2.106801 3.334855 3.140810 14 H 3.333459 3.140004 3.341446 2.106685 1.076412 15 H 2.419643 3.252462 3.460007 2.707027 2.119741 16 H 2.569846 3.411913 4.106323 3.377188 2.128803 6 7 8 9 10 6 C 0.000000 7 H 4.106313 0.000000 8 H 3.458007 1.808766 0.000000 9 H 3.376405 2.550624 2.983380 0.000000 10 H 2.571784 4.248278 3.760012 4.950178 0.000000 11 H 2.416873 3.762580 2.560132 4.451181 1.808585 12 H 2.710752 2.971270 2.192989 1.808571 4.452039 13 H 3.341711 2.427825 3.047987 3.716004 2.425296 14 H 2.106830 3.733814 4.019634 2.424365 3.715865 15 H 1.074305 4.436734 3.355444 3.761299 2.983639 16 H 1.073931 4.959458 4.435111 4.247713 2.550652 11 12 13 14 15 11 H 0.000000 12 H 3.389436 0.000000 13 H 3.048097 4.020205 0.000000 14 H 4.019273 3.048270 3.132348 0.000000 15 H 2.194499 2.562904 4.021604 3.047943 0.000000 16 H 2.972279 3.763973 3.734025 2.426947 1.808628 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 1.075935 1.202254 0.173613 2 6 0 1.389373 -0.008477 -0.414318 3 6 0 1.063749 -1.210172 0.183572 4 6 0 -1.076797 -1.202316 0.173508 5 6 0 -1.389181 0.008187 -0.414134 6 6 0 -1.063008 1.210549 0.183350 7 1 0 1.266496 -2.132083 -0.328537 8 1 0 1.085611 -1.277784 1.255473 9 1 0 -1.283970 -2.115847 -0.351789 10 1 0 1.284079 2.116101 -0.350718 11 1 0 1.107317 1.282232 1.244399 12 1 0 -1.107342 -1.283613 1.244181 13 1 0 1.566602 -0.013686 -1.475996 14 1 0 -1.565627 0.013572 -1.475973 15 1 0 -1.087153 1.279187 1.255188 16 1 0 -1.266438 2.131773 -0.329770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345912 3.7598305 2.3808508 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 228.8397127609 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000022 -0.000390 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) = -231.602798206 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000265272 -0.000005253 -0.000153572 2 6 0.000207329 0.000032160 -0.000062789 3 6 0.000112250 -0.000011804 0.000276412 4 6 -0.000307579 -0.000111504 0.000008477 5 6 0.000017267 0.000048439 -0.000212876 6 6 0.000102409 0.000105387 0.000167011 7 1 -0.000008505 -0.000030568 0.000082633 8 1 -0.000010756 0.000050646 -0.000030046 9 1 0.000001784 -0.000011878 -0.000096653 10 1 0.000091217 -0.000005640 0.000013598 11 1 -0.000014223 -0.000000146 -0.000035002 12 1 0.000068452 -0.000074696 0.000060246 13 1 -0.000024128 0.000014852 -0.000056135 14 1 0.000051819 0.000005470 0.000003516 15 1 0.000023892 -0.000037074 0.000035303 16 1 -0.000045956 0.000031610 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307579 RMS 0.000101385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252695 RMS 0.000054312 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13111 0.00176 0.01362 0.01763 0.01831 Eigenvalues --- 0.01935 0.04117 0.04268 0.05270 0.06049 Eigenvalues --- 0.06269 0.06421 0.06562 0.06927 0.07191 Eigenvalues --- 0.07863 0.08006 0.08248 0.08569 0.08749 Eigenvalues --- 0.09695 0.10110 0.14092 0.15006 0.15268 Eigenvalues --- 0.15879 0.19261 0.25929 0.34342 0.34355 Eigenvalues --- 0.34363 0.34445 0.34461 0.34536 0.34544 Eigenvalues --- 0.34551 0.34598 0.36043 0.38575 0.40415 Eigenvalues --- 0.42474 0.480601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.61759 -0.57215 -0.17620 -0.17255 0.15100 R5 A25 D20 A16 A1 1 0.15018 -0.10792 0.10571 0.10484 -0.09844 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02822 -0.17255 -0.00031 -0.13111 2 R2 -0.49903 0.61759 0.00010 0.00176 3 R3 -0.00217 -0.00201 -0.00002 0.01362 4 R4 -0.00251 -0.00034 -0.00001 0.01763 5 R5 -0.03933 0.15018 -0.00002 0.01831 6 R6 -0.00395 -0.01528 -0.00001 0.01935 7 R7 0.33754 -0.57215 0.00001 0.04117 8 R8 -0.00772 0.00254 0.00002 0.04268 9 R9 -0.00718 0.00254 -0.00002 0.05270 10 R10 -0.05671 0.15100 -0.00005 0.06049 11 R11 -0.00770 0.00275 0.00000 0.06269 12 R12 -0.00719 0.00235 0.00004 0.06421 13 R13 0.02989 -0.17620 -0.00002 0.06562 14 R14 -0.00394 -0.01375 -0.00004 0.06927 15 R15 -0.00267 0.00247 -0.00002 0.07191 16 R16 -0.00199 0.00114 -0.00001 0.07863 17 A1 0.17493 -0.09844 -0.00001 0.08006 18 A2 0.01565 0.04157 -0.00003 0.08248 19 A3 0.03965 0.01874 0.00004 0.08569 20 A4 -0.01973 0.03060 -0.00004 0.08749 21 A5 -0.02927 -0.06503 0.00001 0.09695 22 A6 -0.12859 0.00744 -0.00006 0.10110 23 A7 -0.02422 0.02820 0.00020 0.14092 24 A8 -0.01770 -0.01695 0.00000 0.15006 25 A9 -0.00862 -0.01267 0.00012 0.15268 26 A10 0.01818 0.09802 -0.00003 0.15879 27 A11 0.00564 -0.04072 0.00000 0.19261 28 A12 0.00328 -0.02758 0.00012 0.25929 29 A13 -0.03461 0.00369 0.00000 0.34342 30 A14 0.01558 0.03030 0.00001 0.34355 31 A15 -0.00898 0.00080 -0.00001 0.34363 32 A16 -0.00669 0.10484 0.00001 0.34445 33 A17 -0.03132 0.00281 0.00000 0.34461 34 A18 0.03062 0.03875 0.00000 0.34536 35 A19 0.01151 -0.04715 0.00001 0.34544 36 A20 0.00356 -0.02484 0.00000 0.34551 37 A21 -0.01121 -0.00284 -0.00001 0.34598 38 A22 -0.00885 0.02834 -0.00009 0.36043 39 A23 0.00324 -0.00733 0.00000 0.38575 40 A24 -0.02825 -0.01890 0.00002 0.40415 41 A25 0.15181 -0.10792 0.00003 0.42474 42 A26 -0.06638 -0.06086 -0.00024 0.48060 43 A27 0.02540 0.03960 0.000001000.00000 44 A28 -0.00043 0.02154 0.000001000.00000 45 A29 -0.04653 0.03696 0.000001000.00000 46 A30 -0.01332 0.00778 0.000001000.00000 47 D1 0.15051 0.07342 0.000001000.00000 48 D2 -0.00356 0.06604 0.000001000.00000 49 D3 0.04467 0.08462 0.000001000.00000 50 D4 -0.10939 0.07724 0.000001000.00000 51 D5 0.23329 -0.05646 0.000001000.00000 52 D6 0.07922 -0.06384 0.000001000.00000 53 D7 -0.00755 -0.01644 0.000001000.00000 54 D8 -0.00157 -0.02989 0.000001000.00000 55 D9 -0.02727 -0.03093 0.000001000.00000 56 D10 0.07153 0.00291 0.000001000.00000 57 D11 0.07750 -0.01054 0.000001000.00000 58 D12 0.05181 -0.01157 0.000001000.00000 59 D13 -0.06953 -0.00067 0.000001000.00000 60 D14 -0.06356 -0.01412 0.000001000.00000 61 D15 -0.08925 -0.01516 0.000001000.00000 62 D16 -0.22415 0.04321 0.000001000.00000 63 D17 -0.25179 0.09746 0.000001000.00000 64 D18 -0.25456 -0.04208 0.000001000.00000 65 D19 -0.06821 0.05146 0.000001000.00000 66 D20 -0.09585 0.10571 0.000001000.00000 67 D21 -0.09862 -0.03383 0.000001000.00000 68 D22 -0.00143 -0.01751 0.000001000.00000 69 D23 -0.00461 -0.02646 0.000001000.00000 70 D24 -0.01287 -0.02020 0.000001000.00000 71 D25 -0.00034 -0.01305 0.000001000.00000 72 D26 -0.00352 -0.02200 0.000001000.00000 73 D27 -0.01178 -0.01574 0.000001000.00000 74 D28 0.00951 -0.02116 0.000001000.00000 75 D29 0.00633 -0.03011 0.000001000.00000 76 D30 -0.00193 -0.02386 0.000001000.00000 77 D31 0.19096 -0.03219 0.000001000.00000 78 D32 0.08313 -0.03018 0.000001000.00000 79 D33 0.22915 -0.08680 0.000001000.00000 80 D34 0.12131 -0.08479 0.000001000.00000 81 D35 0.22456 0.06844 0.000001000.00000 82 D36 0.11672 0.07045 0.000001000.00000 83 D37 -0.10549 -0.05788 0.000001000.00000 84 D38 -0.11698 0.07163 0.000001000.00000 85 D39 0.01073 -0.06686 0.000001000.00000 86 D40 -0.00407 -0.06224 0.000001000.00000 87 D41 -0.01556 0.06727 0.000001000.00000 88 D42 0.11215 -0.07122 0.000001000.00000 RFO step: Lambda0=7.139289793D-07 Lambda=-7.04055496D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753528 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61150 -0.00004 0.00000 -0.00160 -0.00160 2.60990 R2 4.04209 -0.00015 0.00000 -0.00107 -0.00107 4.04102 R3 2.02947 0.00000 0.00000 -0.00009 -0.00009 2.02938 R4 2.03000 0.00001 0.00000 0.00018 0.00018 2.03018 R5 2.60999 -0.00018 0.00000 0.00013 0.00013 2.61013 R6 2.03407 -0.00003 0.00000 0.00014 0.00014 2.03421 R7 4.04512 0.00025 0.00000 -0.00784 -0.00784 4.03728 R8 2.02939 -0.00001 0.00000 -0.00001 -0.00001 2.02938 R9 2.03005 0.00001 0.00000 0.00041 0.00041 2.03045 R10 2.61044 -0.00017 0.00000 -0.00018 -0.00018 2.61026 R11 2.02950 -0.00001 0.00000 0.00000 0.00000 2.02949 R12 2.02992 0.00001 0.00000 0.00045 0.00045 2.03038 R13 2.61101 -0.00005 0.00000 -0.00115 -0.00115 2.60985 R14 2.03412 -0.00004 0.00000 0.00004 0.00004 2.03416 R15 2.03014 0.00000 0.00000 -0.00001 -0.00001 2.03013 R16 2.02944 -0.00001 0.00000 -0.00005 -0.00005 2.02939 A1 1.80507 0.00004 0.00000 -0.00140 -0.00142 1.80365 A2 2.08729 -0.00003 0.00000 0.00035 0.00035 2.08763 A3 2.07450 0.00002 0.00000 0.00056 0.00056 2.07506 A4 1.76474 0.00003 0.00000 -0.00338 -0.00337 1.76137 A5 1.59519 -0.00004 0.00000 0.00076 0.00077 1.59596 A6 2.00165 -0.00001 0.00000 0.00124 0.00124 2.00289 A7 2.12308 0.00004 0.00000 -0.00151 -0.00153 2.12155 A8 2.05015 -0.00001 0.00000 0.00079 0.00080 2.05095 A9 2.05058 -0.00005 0.00000 0.00066 0.00067 2.05125 A10 1.80342 -0.00001 0.00000 0.00125 0.00123 1.80465 A11 2.08976 -0.00002 0.00000 -0.00175 -0.00175 2.08801 A12 2.07363 0.00001 0.00000 -0.00014 -0.00014 2.07348 A13 1.76165 0.00007 0.00000 0.00228 0.00229 1.76394 A14 1.59607 -0.00005 0.00000 0.00178 0.00179 1.59786 A15 2.00198 0.00001 0.00000 -0.00076 -0.00077 2.00121 A16 1.80426 -0.00001 0.00000 0.00001 -0.00002 1.80425 A17 1.76408 0.00008 0.00000 0.00035 0.00036 1.76443 A18 1.59427 -0.00007 0.00000 0.00321 0.00322 1.59749 A19 2.08713 -0.00001 0.00000 0.00098 0.00098 2.08812 A20 2.07590 -0.00001 0.00000 -0.00246 -0.00246 2.07344 A21 2.00166 0.00001 0.00000 -0.00036 -0.00037 2.00129 A22 2.12378 0.00003 0.00000 -0.00240 -0.00241 2.12137 A23 2.05002 -0.00003 0.00000 0.00079 0.00079 2.05082 A24 2.04983 -0.00002 0.00000 0.00133 0.00133 2.05116 A25 1.80362 0.00006 0.00000 0.00023 0.00021 1.80383 A26 1.59806 -0.00007 0.00000 -0.00126 -0.00126 1.59680 A27 1.76254 0.00002 0.00000 -0.00199 -0.00198 1.76056 A28 2.07343 0.00002 0.00000 0.00131 0.00131 2.07474 A29 2.08880 -0.00003 0.00000 -0.00057 -0.00057 2.08823 A30 2.00164 0.00001 0.00000 0.00085 0.00084 2.00248 D1 -1.12621 0.00003 0.00000 -0.00588 -0.00588 -1.13209 D2 1.64281 -0.00001 0.00000 -0.00591 -0.00590 1.63690 D3 -3.06893 -0.00003 0.00000 -0.00085 -0.00085 -3.06977 D4 -0.29991 -0.00007 0.00000 -0.00088 -0.00087 -0.30079 D5 0.60544 0.00001 0.00000 -0.00563 -0.00563 0.59981 D6 -2.90873 -0.00003 0.00000 -0.00565 -0.00565 -2.91439 D7 -0.01025 0.00003 0.00000 0.01091 0.01091 0.00065 D8 2.08615 0.00003 0.00000 0.01195 0.01194 2.09809 D9 -2.18076 0.00003 0.00000 0.01228 0.01228 -2.16848 D10 2.16010 0.00003 0.00000 0.00930 0.00930 2.16940 D11 -2.02668 0.00003 0.00000 0.01034 0.01034 -2.01634 D12 -0.01041 0.00003 0.00000 0.01067 0.01068 0.00027 D13 -2.10719 0.00001 0.00000 0.01034 0.01034 -2.09685 D14 -0.01079 0.00002 0.00000 0.01137 0.01137 0.00059 D15 2.00548 0.00001 0.00000 0.01171 0.01171 2.01720 D16 1.13597 -0.00009 0.00000 -0.00425 -0.00426 1.13172 D17 3.07485 -0.00002 0.00000 -0.00136 -0.00137 3.07348 D18 -0.59545 -0.00003 0.00000 -0.00707 -0.00707 -0.60252 D19 -1.63295 -0.00006 0.00000 -0.00425 -0.00426 -1.63721 D20 0.30593 0.00002 0.00000 -0.00137 -0.00137 0.30456 D21 2.91881 0.00000 0.00000 -0.00707 -0.00707 2.91174 D22 -0.01097 0.00003 0.00000 0.01197 0.01197 0.00101 D23 2.15861 0.00005 0.00000 0.01320 0.01320 2.17181 D24 -2.10896 0.00006 0.00000 0.01360 0.01361 -2.09536 D25 -2.18209 0.00003 0.00000 0.01245 0.01245 -2.16964 D26 -0.01251 0.00005 0.00000 0.01368 0.01368 0.00117 D27 2.00311 0.00005 0.00000 0.01408 0.01408 2.01719 D28 2.08504 0.00002 0.00000 0.01255 0.01255 2.09759 D29 -2.02857 0.00004 0.00000 0.01378 0.01378 -2.01479 D30 -0.01296 0.00005 0.00000 0.01418 0.01418 0.00123 D31 -1.12573 0.00007 0.00000 -0.00714 -0.00714 -1.13287 D32 1.64256 0.00004 0.00000 -0.00766 -0.00766 1.63490 D33 -3.06698 -0.00001 0.00000 -0.00805 -0.00804 -3.07502 D34 -0.29869 -0.00004 0.00000 -0.00857 -0.00856 -0.30725 D35 0.60481 -0.00001 0.00000 -0.00413 -0.00413 0.60067 D36 -2.91009 -0.00005 0.00000 -0.00465 -0.00466 -2.91475 D37 1.13600 -0.00007 0.00000 -0.00421 -0.00422 1.13178 D38 -0.59784 -0.00003 0.00000 -0.00328 -0.00328 -0.60113 D39 3.07567 -0.00001 0.00000 -0.00680 -0.00681 3.06887 D40 -1.63233 -0.00003 0.00000 -0.00358 -0.00358 -1.63592 D41 2.91701 0.00001 0.00000 -0.00265 -0.00265 2.91436 D42 0.30734 0.00003 0.00000 -0.00617 -0.00617 0.30117 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.021178 0.001800 NO RMS Displacement 0.007536 0.001200 NO Predicted change in Energy=-3.197862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875097 -2.115372 1.593216 2 6 0 0.595296 -0.785044 1.836887 3 6 0 0.665622 0.163599 0.835437 4 6 0 -0.880758 -0.426849 -0.515278 5 6 0 -1.414965 -1.551636 0.082579 6 6 0 -0.673842 -2.706006 0.242377 7 1 0 0.381031 1.177906 1.043906 8 1 0 1.413874 0.055804 0.071903 9 1 0 -1.463434 0.473719 -0.568746 10 1 0 0.746659 -2.837040 2.378046 11 1 0 1.633921 -2.362950 0.874143 12 1 0 -0.174152 -0.551858 -1.314950 13 1 0 -0.003493 -0.553016 2.700814 14 1 0 -2.268462 -1.415654 0.724265 15 1 0 0.045159 -2.969341 -0.511153 16 1 0 -1.096576 -3.539762 0.770981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381099 0.000000 3 C 2.410771 1.381221 0.000000 4 C 3.221782 2.799949 2.136434 0.000000 5 C 2.800750 2.776042 2.799584 1.381288 0.000000 6 C 2.138416 2.800583 3.221881 2.410687 1.381074 7 H 3.375133 2.127887 1.073904 2.568736 3.405900 8 H 2.705305 2.119496 1.074469 2.417244 3.253660 9 H 4.104412 3.407334 2.569200 1.073961 2.128060 10 H 1.073899 2.127546 3.374914 4.102296 3.405003 11 H 1.074325 2.120236 2.706021 3.464474 3.252769 12 H 3.464524 3.252769 2.416871 1.074428 2.119496 13 H 2.107048 1.076455 2.107340 3.335979 3.137618 14 H 3.335662 3.136353 3.333954 2.107113 1.076434 15 H 2.417939 3.253781 3.466063 2.705846 2.119992 16 H 2.567577 3.403977 4.101753 3.375095 2.127889 6 7 8 9 10 6 C 0.000000 7 H 4.103654 0.000000 8 H 3.466296 1.808498 0.000000 9 H 3.375207 2.549231 2.977245 0.000000 10 H 2.568283 4.246576 3.759258 4.952699 0.000000 11 H 2.417144 3.759815 2.557807 4.440971 1.809343 12 H 2.704683 2.977334 2.194183 1.808557 4.439389 13 H 3.335963 2.426786 3.048075 3.725001 2.425629 14 H 2.107139 3.721363 4.018751 2.426865 3.721060 15 H 1.074298 4.441922 3.371177 3.759499 2.976084 16 H 1.073906 4.951182 4.440626 4.247055 2.544404 11 12 13 14 15 11 H 0.000000 12 H 3.367686 0.000000 13 H 3.048559 4.019389 0.000000 14 H 4.018510 3.048062 3.127455 0.000000 15 H 2.193381 2.557031 4.019667 3.048450 0.000000 16 H 2.975087 3.758929 3.720180 2.426383 1.809091 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 1.069625 1.204886 0.179424 2 6 0 1.388074 -0.000417 -0.414940 3 6 0 1.067670 -1.205884 0.178324 4 6 0 -1.068764 -1.204922 0.179055 5 6 0 -1.387967 0.000410 -0.415287 6 6 0 -1.068792 1.205765 0.178525 7 1 0 1.273213 -2.123869 -0.339678 8 1 0 1.097079 -1.279481 1.249866 9 1 0 -1.276018 -2.123287 -0.337708 10 1 0 1.273640 2.122707 -0.339461 11 1 0 1.096230 1.278326 1.250906 12 1 0 -1.097103 -1.277177 1.250677 13 1 0 1.564625 0.000110 -1.476818 14 1 0 -1.562830 0.000028 -1.477422 15 1 0 -1.097150 1.279854 1.249890 16 1 0 -1.270764 2.123764 -0.340859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391759 3.7656589 2.3851560 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 228.9586853871 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= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000007 0.000004 -0.002305 Ang= 0.26 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) = -231.602796661 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000035347 -0.000008711 0.000489931 2 6 0.000521628 -0.000358571 0.000276868 3 6 -0.000031255 0.000599887 -0.000384048 4 6 0.000092947 0.000579130 -0.000226640 5 6 -0.000085647 -0.000490008 -0.000252014 6 6 -0.000441162 -0.000253798 0.000157995 7 1 0.000015657 0.000060626 0.000007924 8 1 -0.000144131 0.000014426 0.000032181 9 1 0.000027505 0.000026690 0.000021890 10 1 0.000210271 -0.000064175 0.000012993 11 1 -0.000054918 0.000015128 0.000081533 12 1 -0.000068953 0.000043178 0.000057411 13 1 -0.000009966 -0.000042423 -0.000133034 14 1 0.000081262 -0.000035100 -0.000037636 15 1 -0.000007012 0.000020540 0.000078224 16 1 -0.000070880 -0.000106818 -0.000183578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599887 RMS 0.000223569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703363 RMS 0.000158145 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13026 0.00241 0.01332 0.01439 0.01915 Eigenvalues --- 0.02062 0.04023 0.04131 0.05281 0.05909 Eigenvalues --- 0.06270 0.06413 0.06567 0.06950 0.07283 Eigenvalues --- 0.07764 0.07888 0.08222 0.08396 0.08677 Eigenvalues --- 0.09666 0.10185 0.10742 0.14986 0.15039 Eigenvalues --- 0.15877 0.19247 0.24788 0.34342 0.34357 Eigenvalues --- 0.34363 0.34446 0.34461 0.34536 0.34547 Eigenvalues --- 0.34551 0.34597 0.35511 0.38570 0.40332 Eigenvalues --- 0.42329 0.479381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60746 -0.58169 0.17308 0.17044 -0.15387 R5 D20 D34 A25 A16 1 -0.15328 -0.12351 0.10890 0.10591 -0.10474 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02797 0.17044 -0.00048 -0.13026 2 R2 -0.50002 -0.58169 0.00001 0.00241 3 R3 -0.00219 0.00201 0.00003 0.01332 4 R4 -0.00250 0.00051 -0.00004 0.01439 5 R5 -0.03971 -0.15328 0.00000 0.01915 6 R6 -0.00395 0.01470 0.00014 0.02062 7 R7 0.33674 0.60746 -0.00037 0.04023 8 R8 -0.00774 -0.00278 -0.00004 0.04131 9 R9 -0.00714 -0.00279 0.00001 0.05281 10 R10 -0.05660 -0.15387 -0.00006 0.05909 11 R11 -0.00773 -0.00287 -0.00003 0.06270 12 R12 -0.00716 -0.00270 -0.00003 0.06413 13 R13 0.02969 0.17308 0.00001 0.06567 14 R14 -0.00395 0.01338 0.00013 0.06950 15 R15 -0.00269 -0.00228 0.00012 0.07283 16 R16 -0.00202 -0.00125 -0.00033 0.07764 17 A1 0.17529 0.10091 -0.00016 0.07888 18 A2 0.01577 -0.04374 -0.00004 0.08222 19 A3 0.03987 -0.01528 -0.00011 0.08396 20 A4 -0.02000 -0.02248 0.00005 0.08677 21 A5 -0.02950 0.05453 -0.00012 0.09666 22 A6 -0.12816 -0.00838 0.00011 0.10185 23 A7 -0.02394 -0.01772 0.00063 0.10742 24 A8 -0.01781 0.01602 -0.00009 0.14986 25 A9 -0.00881 0.01055 0.00003 0.15039 26 A10 0.01841 -0.09750 0.00003 0.15877 27 A11 0.00544 0.04031 0.00006 0.19247 28 A12 0.00342 0.03106 0.00050 0.24788 29 A13 -0.03449 0.00177 0.00002 0.34342 30 A14 0.01539 -0.04371 -0.00007 0.34357 31 A15 -0.00900 0.00048 0.00005 0.34363 32 A16 -0.00638 -0.10474 -0.00005 0.34446 33 A17 -0.03133 0.00610 -0.00005 0.34461 34 A18 0.03034 -0.05374 0.00002 0.34536 35 A19 0.01173 0.04442 -0.00013 0.34547 36 A20 0.00328 0.02987 0.00008 0.34551 37 A21 -0.01114 0.00402 0.00001 0.34597 38 A22 -0.00963 -0.01670 -0.00026 0.35511 39 A23 0.00364 0.00595 -0.00002 0.38570 40 A24 -0.02803 0.01641 0.00009 0.40332 41 A25 0.15223 0.10591 -0.00030 0.42329 42 A26 -0.06659 0.05591 0.00086 0.47938 43 A27 0.02490 -0.03528 0.000001000.00000 44 A28 -0.00042 -0.01866 0.000001000.00000 45 A29 -0.04609 -0.03825 0.000001000.00000 46 A30 -0.01322 -0.00761 0.000001000.00000 47 D1 0.14989 -0.06031 0.000001000.00000 48 D2 -0.00416 -0.03112 0.000001000.00000 49 D3 0.04460 -0.08232 0.000001000.00000 50 D4 -0.10945 -0.05313 0.000001000.00000 51 D5 0.23274 0.05978 0.000001000.00000 52 D6 0.07868 0.08897 0.000001000.00000 53 D7 -0.00544 0.00609 0.000001000.00000 54 D8 0.00042 0.02066 0.000001000.00000 55 D9 -0.02514 0.02120 0.000001000.00000 56 D10 0.07278 -0.01162 0.000001000.00000 57 D11 0.07865 0.00295 0.000001000.00000 58 D12 0.05309 0.00348 0.000001000.00000 59 D13 -0.06771 -0.01060 0.000001000.00000 60 D14 -0.06184 0.00396 0.000001000.00000 61 D15 -0.08740 0.00450 0.000001000.00000 62 D16 -0.22496 -0.04607 0.000001000.00000 63 D17 -0.25237 -0.09319 0.000001000.00000 64 D18 -0.25536 0.05373 0.000001000.00000 65 D19 -0.06905 -0.07638 0.000001000.00000 66 D20 -0.09646 -0.12351 0.000001000.00000 67 D21 -0.09945 0.02341 0.000001000.00000 68 D22 0.00001 0.00502 0.000001000.00000 69 D23 -0.00283 0.01467 0.000001000.00000 70 D24 -0.01114 0.00719 0.000001000.00000 71 D25 0.00122 -0.00121 0.000001000.00000 72 D26 -0.00162 0.00844 0.000001000.00000 73 D27 -0.00993 0.00097 0.000001000.00000 74 D28 0.01118 0.00812 0.000001000.00000 75 D29 0.00833 0.01777 0.000001000.00000 76 D30 0.00002 0.01030 0.000001000.00000 77 D31 0.19062 0.04336 0.000001000.00000 78 D32 0.08272 0.06403 0.000001000.00000 79 D33 0.22852 0.08823 0.000001000.00000 80 D34 0.12062 0.10890 0.000001000.00000 81 D35 0.22395 -0.07304 0.000001000.00000 82 D36 0.11605 -0.05237 0.000001000.00000 83 D37 -0.10586 0.05742 0.000001000.00000 84 D38 -0.11752 -0.06617 0.000001000.00000 85 D39 0.01000 0.06967 0.000001000.00000 86 D40 -0.00441 0.03889 0.000001000.00000 87 D41 -0.01607 -0.08470 0.000001000.00000 88 D42 0.11145 0.05114 0.000001000.00000 RFO step: Lambda0=1.803295879D-06 Lambda=-1.40562974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208651 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60990 0.00012 0.00000 0.00096 0.00096 2.61086 R2 4.04102 0.00057 0.00000 0.00396 0.00396 4.04498 R3 2.02938 0.00003 0.00000 0.00011 0.00011 2.02948 R4 2.03018 -0.00010 0.00000 -0.00027 -0.00027 2.02991 R5 2.61013 0.00070 0.00000 0.00115 0.00115 2.61127 R6 2.03421 -0.00011 0.00000 0.00001 0.00001 2.03421 R7 4.03728 0.00007 0.00000 0.00745 0.00745 4.04473 R8 2.02938 0.00005 0.00000 0.00013 0.00013 2.02951 R9 2.03045 -0.00012 0.00000 -0.00044 -0.00044 2.03001 R10 2.61026 0.00065 0.00000 0.00087 0.00087 2.61113 R11 2.02949 0.00001 0.00000 -0.00003 -0.00003 2.02946 R12 2.03038 -0.00009 0.00000 -0.00032 -0.00032 2.03006 R13 2.60985 0.00013 0.00000 0.00116 0.00116 2.61101 R14 2.03416 -0.00009 0.00000 0.00003 0.00003 2.03419 R15 2.03013 -0.00006 0.00000 -0.00020 -0.00020 2.02993 R16 2.02939 0.00002 0.00000 0.00002 0.00002 2.02941 A1 1.80365 -0.00004 0.00000 0.00035 0.00035 1.80399 A2 2.08763 0.00005 0.00000 0.00081 0.00081 2.08844 A3 2.07506 -0.00004 0.00000 -0.00076 -0.00076 2.07430 A4 1.76137 0.00016 0.00000 0.00291 0.00291 1.76428 A5 1.59596 -0.00005 0.00000 -0.00105 -0.00105 1.59490 A6 2.00289 -0.00006 0.00000 -0.00128 -0.00128 2.00160 A7 2.12155 0.00041 0.00000 0.00218 0.00218 2.12373 A8 2.05095 -0.00021 0.00000 -0.00119 -0.00119 2.04976 A9 2.05125 -0.00021 0.00000 -0.00143 -0.00143 2.04982 A10 1.80465 -0.00003 0.00000 -0.00036 -0.00036 1.80429 A11 2.08801 0.00000 0.00000 -0.00012 -0.00012 2.08789 A12 2.07348 0.00003 0.00000 0.00128 0.00128 2.07476 A13 1.76394 0.00009 0.00000 -0.00048 -0.00048 1.76346 A14 1.59786 -0.00010 0.00000 -0.00177 -0.00177 1.59609 A15 2.00121 -0.00001 0.00000 0.00018 0.00018 2.00139 A16 1.80425 0.00002 0.00000 -0.00020 -0.00020 1.80404 A17 1.76443 0.00003 0.00000 -0.00063 -0.00063 1.76380 A18 1.59749 -0.00008 0.00000 -0.00153 -0.00153 1.59595 A19 2.08812 0.00000 0.00000 0.00023 0.00023 2.08834 A20 2.07344 0.00001 0.00000 0.00081 0.00081 2.07425 A21 2.00129 -0.00001 0.00000 0.00016 0.00016 2.00145 A22 2.12137 0.00040 0.00000 0.00193 0.00193 2.12330 A23 2.05082 -0.00016 0.00000 -0.00088 -0.00088 2.04994 A24 2.05116 -0.00025 0.00000 -0.00087 -0.00087 2.05029 A25 1.80383 -0.00006 0.00000 0.00046 0.00046 1.80429 A26 1.59680 -0.00009 0.00000 -0.00187 -0.00187 1.59494 A27 1.76056 0.00022 0.00000 0.00330 0.00330 1.76386 A28 2.07474 -0.00001 0.00000 -0.00053 -0.00053 2.07420 A29 2.08823 0.00001 0.00000 0.00035 0.00035 2.08858 A30 2.00248 -0.00003 0.00000 -0.00089 -0.00089 2.00159 D1 -1.13209 0.00018 0.00000 0.00094 0.00094 -1.13114 D2 1.63690 0.00008 0.00000 -0.00071 -0.00071 1.63619 D3 -3.06977 -0.00002 0.00000 -0.00330 -0.00330 -3.07307 D4 -0.30079 -0.00011 0.00000 -0.00496 -0.00496 -0.30574 D5 0.59981 0.00008 0.00000 -0.00036 -0.00035 0.59946 D6 -2.91439 -0.00002 0.00000 -0.00201 -0.00201 -2.91640 D7 0.00065 -0.00001 0.00000 0.00029 0.00029 0.00094 D8 2.09809 -0.00006 0.00000 -0.00073 -0.00073 2.09736 D9 -2.16848 -0.00009 0.00000 -0.00167 -0.00167 -2.17015 D10 2.16940 0.00010 0.00000 0.00253 0.00254 2.17194 D11 -2.01634 0.00005 0.00000 0.00151 0.00152 -2.01483 D12 0.00027 0.00002 0.00000 0.00058 0.00058 0.00085 D13 -2.09685 0.00004 0.00000 0.00133 0.00133 -2.09553 D14 0.00059 0.00000 0.00000 0.00031 0.00031 0.00090 D15 2.01720 -0.00003 0.00000 -0.00063 -0.00063 2.01657 D16 1.13172 -0.00015 0.00000 -0.00166 -0.00166 1.13005 D17 3.07348 -0.00007 0.00000 -0.00257 -0.00257 3.07091 D18 -0.60252 -0.00003 0.00000 0.00023 0.00023 -0.60229 D19 -1.63721 -0.00006 0.00000 -0.00006 -0.00006 -1.63727 D20 0.30456 0.00003 0.00000 -0.00097 -0.00097 0.30359 D21 2.91174 0.00007 0.00000 0.00183 0.00183 2.91357 D22 0.00101 0.00000 0.00000 0.00054 0.00054 0.00155 D23 2.17181 0.00002 0.00000 0.00045 0.00044 2.17226 D24 -2.09536 0.00000 0.00000 0.00018 0.00018 -2.09518 D25 -2.16964 -0.00003 0.00000 0.00102 0.00102 -2.16861 D26 0.00117 0.00000 0.00000 0.00092 0.00092 0.00210 D27 2.01719 -0.00002 0.00000 0.00066 0.00066 2.01785 D28 2.09759 0.00000 0.00000 0.00130 0.00130 2.09889 D29 -2.01479 0.00002 0.00000 0.00121 0.00121 -2.01359 D30 0.00123 0.00000 0.00000 0.00094 0.00094 0.00217 D31 -1.13287 0.00015 0.00000 0.00121 0.00121 -1.13166 D32 1.63490 0.00007 0.00000 0.00156 0.00156 1.63646 D33 -3.07502 0.00010 0.00000 0.00203 0.00203 -3.07299 D34 -0.30725 0.00001 0.00000 0.00238 0.00238 -0.30487 D35 0.60067 0.00008 0.00000 -0.00047 -0.00047 0.60020 D36 -2.91475 0.00000 0.00000 -0.00012 -0.00012 -2.91487 D37 1.13178 -0.00018 0.00000 -0.00123 -0.00124 1.13054 D38 -0.60113 -0.00003 0.00000 0.00088 0.00088 -0.60024 D39 3.06887 0.00005 0.00000 0.00336 0.00336 3.07223 D40 -1.63592 -0.00011 0.00000 -0.00158 -0.00159 -1.63750 D41 2.91436 0.00004 0.00000 0.00054 0.00054 2.91490 D42 0.30117 0.00012 0.00000 0.00301 0.00301 0.30418 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.007034 0.001800 NO RMS Displacement 0.002086 0.001200 NO Predicted change in Energy=-6.127494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875742 -2.116267 1.594622 2 6 0 0.597501 -0.784889 1.837235 3 6 0 0.667203 0.165181 0.836259 4 6 0 -0.881970 -0.426565 -0.516929 5 6 0 -1.415599 -1.552138 0.081034 6 6 0 -0.675137 -2.707375 0.242901 7 1 0 0.381182 1.178968 1.045645 8 1 0 1.413703 0.058800 0.071140 9 1 0 -1.464663 0.474025 -0.569495 10 1 0 0.750381 -2.837192 2.380709 11 1 0 1.633463 -2.364595 0.874859 12 1 0 -0.174367 -0.550155 -1.315714 13 1 0 -0.001666 -0.552669 2.700853 14 1 0 -2.269896 -1.416004 0.721645 15 1 0 0.045081 -2.970913 -0.509248 16 1 0 -1.099982 -3.541712 0.768909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381610 0.000000 3 C 2.413216 1.381827 0.000000 4 C 3.225413 2.803447 2.140378 0.000000 5 C 2.803468 2.779476 2.803144 1.381749 0.000000 6 C 2.140510 2.803116 3.225760 2.412926 1.381687 7 H 3.377061 2.128414 1.073971 2.571949 3.408494 8 H 2.709486 2.120634 1.074238 2.418991 3.255789 9 H 4.107373 3.410240 2.572233 1.073945 2.128598 10 H 1.073956 2.128541 3.377350 4.107554 3.410476 11 H 1.074183 2.120108 2.708306 3.467050 3.253771 12 H 3.467779 3.254530 2.418870 1.074259 2.120266 13 H 2.106757 1.076458 2.106989 3.338406 3.140318 14 H 3.338786 3.140830 3.337639 2.106987 1.076447 15 H 2.417993 3.254205 3.468791 2.707986 2.120128 16 H 2.572388 3.409229 4.107132 3.377135 2.128660 6 7 8 9 10 6 C 0.000000 7 H 4.106564 0.000000 8 H 3.470515 1.808463 0.000000 9 H 3.377076 2.552012 2.977888 0.000000 10 H 2.572776 4.248323 3.763094 4.957246 0.000000 11 H 2.417954 3.762209 2.562636 4.443232 1.808526 12 H 2.708071 2.979012 2.194574 1.808493 4.444012 13 H 3.337341 2.425871 3.048369 3.726880 2.426338 14 H 2.107152 3.723851 4.020834 2.426449 3.727512 15 H 1.074194 4.444341 3.374780 3.761722 2.977781 16 H 1.073916 4.955325 4.446254 4.248583 2.553055 11 12 13 14 15 11 H 0.000000 12 H 3.370319 0.000000 13 H 3.048110 4.020278 0.000000 14 H 4.019890 3.048240 3.131689 0.000000 15 H 2.192335 2.560980 4.019308 3.048271 0.000000 16 H 2.978011 3.761891 3.724659 2.426842 1.808498 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 1.070571 1.206208 0.179014 2 6 0 1.389776 -0.000092 -0.414109 3 6 0 1.069861 -1.207007 0.177885 4 6 0 -1.070516 -1.206059 0.179123 5 6 0 -1.389700 0.000224 -0.414370 6 6 0 -1.069938 1.206867 0.177935 7 1 0 1.274794 -2.124172 -0.341947 8 1 0 1.097618 -1.282876 1.249080 9 1 0 -1.277215 -2.124045 -0.338501 10 1 0 1.277610 2.124149 -0.338578 11 1 0 1.095948 1.279759 1.250375 12 1 0 -1.096952 -1.279586 1.250536 13 1 0 1.565691 0.000431 -1.476095 14 1 0 -1.565998 -0.000437 -1.476282 15 1 0 -1.096386 1.281394 1.249215 16 1 0 -1.275444 2.124537 -0.340663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334979 3.7578782 2.3797323 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 228.8034442681 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000062 -0.000057 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) = -231.602801671 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028349 0.000268635 0.000062979 2 6 0.000028725 -0.000051496 -0.000236357 3 6 -0.000157692 -0.000146829 0.000170573 4 6 -0.000023264 -0.000152085 0.000183307 5 6 0.000236710 -0.000061784 -0.000096512 6 6 -0.000185641 0.000252143 -0.000000951 7 1 0.000030904 -0.000020374 0.000027082 8 1 -0.000025576 -0.000068191 -0.000029604 9 1 -0.000009621 -0.000015747 0.000037720 10 1 -0.000056378 0.000025401 -0.000017221 11 1 0.000056990 -0.000003243 -0.000016435 12 1 0.000024520 -0.000008492 0.000018749 13 1 0.000080252 0.000004678 -0.000034277 14 1 0.000042058 -0.000039726 -0.000059170 15 1 0.000024162 -0.000005753 -0.000027819 16 1 -0.000037800 0.000022863 0.000017934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268635 RMS 0.000099283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340362 RMS 0.000070097 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12797 0.00267 0.01385 0.01660 0.01775 Eigenvalues --- 0.01973 0.03797 0.04126 0.05290 0.05842 Eigenvalues --- 0.06279 0.06408 0.06574 0.06820 0.07412 Eigenvalues --- 0.07695 0.07869 0.08212 0.08358 0.08675 Eigenvalues --- 0.09649 0.10124 0.10590 0.14985 0.15033 Eigenvalues --- 0.15878 0.19257 0.24697 0.34342 0.34360 Eigenvalues --- 0.34370 0.34449 0.34468 0.34536 0.34549 Eigenvalues --- 0.34555 0.34598 0.35443 0.38578 0.40330 Eigenvalues --- 0.42338 0.491201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.59999 -0.59171 -0.16700 -0.16596 0.16039 R10 D20 A25 A16 D34 1 0.15944 0.11608 -0.10544 0.10416 -0.10321 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02807 -0.16596 0.00009 -0.12797 2 R2 -0.49905 0.59999 -0.00002 0.00267 3 R3 -0.00217 -0.00150 0.00002 0.01385 4 R4 -0.00253 -0.00187 0.00005 0.01660 5 R5 -0.03952 0.16039 0.00002 0.01775 6 R6 -0.00394 -0.01307 0.00005 0.01973 7 R7 0.33765 -0.59171 -0.00003 0.03797 8 R8 -0.00771 0.00337 0.00000 0.04126 9 R9 -0.00719 0.00231 0.00002 0.05290 10 R10 -0.05643 0.15944 -0.00003 0.05842 11 R11 -0.00772 0.00306 0.00001 0.06279 12 R12 -0.00719 0.00249 -0.00002 0.06408 13 R13 0.02986 -0.16700 0.00001 0.06574 14 R14 -0.00394 -0.01168 0.00008 0.06820 15 R15 -0.00270 0.00127 0.00006 0.07412 16 R16 -0.00201 0.00107 0.00000 0.07695 17 A1 0.17506 -0.10153 0.00000 0.07869 18 A2 0.01554 0.04615 -0.00001 0.08212 19 A3 0.03994 0.01400 0.00003 0.08358 20 A4 -0.01969 0.02652 0.00002 0.08675 21 A5 -0.02957 -0.05704 -0.00002 0.09649 22 A6 -0.12842 0.00690 0.00009 0.10124 23 A7 -0.02377 0.01998 -0.00007 0.10590 24 A8 -0.01799 -0.01698 -0.00004 0.14985 25 A9 -0.00905 -0.01058 0.00003 0.15033 26 A10 0.01822 0.09856 0.00000 0.15878 27 A11 0.00538 -0.04110 0.00005 0.19257 28 A12 0.00358 -0.02848 0.00011 0.24697 29 A13 -0.03444 -0.00249 0.00000 0.34342 30 A14 0.01541 0.04344 0.00001 0.34360 31 A15 -0.00904 -0.00194 0.00004 0.34370 32 A16 -0.00659 0.10416 -0.00002 0.34449 33 A17 -0.03135 -0.00596 0.00004 0.34468 34 A18 0.03048 0.05431 0.00000 0.34536 35 A19 0.01176 -0.04488 0.00000 0.34549 36 A20 0.00331 -0.02806 0.00002 0.34555 37 A21 -0.01117 -0.00504 0.00000 0.34598 38 A22 -0.00942 0.01882 -0.00012 0.35443 39 A23 0.00353 -0.00686 -0.00001 0.38578 40 A24 -0.02803 -0.01583 0.00007 0.40330 41 A25 0.15195 -0.10544 0.00002 0.42338 42 A26 -0.06668 -0.05822 -0.00059 0.49120 43 A27 0.02537 0.03823 0.000001000.00000 44 A28 -0.00037 0.01870 0.000001000.00000 45 A29 -0.04642 0.03945 0.000001000.00000 46 A30 -0.01329 0.00588 0.000001000.00000 47 D1 0.15022 0.06078 0.000001000.00000 48 D2 -0.00413 0.03545 0.000001000.00000 49 D3 0.04420 0.07718 0.000001000.00000 50 D4 -0.11015 0.05185 0.000001000.00000 51 D5 0.23262 -0.06293 0.000001000.00000 52 D6 0.07827 -0.08826 0.000001000.00000 53 D7 -0.00539 -0.00297 0.000001000.00000 54 D8 0.00016 -0.01781 0.000001000.00000 55 D9 -0.02564 -0.02047 0.000001000.00000 56 D10 0.07346 0.01851 0.000001000.00000 57 D11 0.07901 0.00367 0.000001000.00000 58 D12 0.05321 0.00101 0.000001000.00000 59 D13 -0.06743 0.01574 0.000001000.00000 60 D14 -0.06188 0.00090 0.000001000.00000 61 D15 -0.08769 -0.00176 0.000001000.00000 62 D16 -0.22503 0.04288 0.000001000.00000 63 D17 -0.25256 0.08944 0.000001000.00000 64 D18 -0.25542 -0.05824 0.000001000.00000 65 D19 -0.06885 0.06952 0.000001000.00000 66 D20 -0.09638 0.11608 0.000001000.00000 67 D21 -0.09924 -0.03160 0.000001000.00000 68 D22 0.00006 -0.00132 0.000001000.00000 69 D23 -0.00282 -0.01173 0.000001000.00000 70 D24 -0.01111 -0.00521 0.000001000.00000 71 D25 0.00137 0.00574 0.000001000.00000 72 D26 -0.00150 -0.00467 0.000001000.00000 73 D27 -0.00979 0.00185 0.000001000.00000 74 D28 0.01130 -0.00188 0.000001000.00000 75 D29 0.00842 -0.01229 0.000001000.00000 76 D30 0.00013 -0.00577 0.000001000.00000 77 D31 0.19051 -0.04354 0.000001000.00000 78 D32 0.08267 -0.05876 0.000001000.00000 79 D33 0.22858 -0.08799 0.000001000.00000 80 D34 0.12074 -0.10321 0.000001000.00000 81 D35 0.22389 0.07389 0.000001000.00000 82 D36 0.11606 0.05867 0.000001000.00000 83 D37 -0.10605 -0.05968 0.000001000.00000 84 D38 -0.11729 0.06620 0.000001000.00000 85 D39 0.01035 -0.06744 0.000001000.00000 86 D40 -0.00463 -0.04629 0.000001000.00000 87 D41 -0.01587 0.07960 0.000001000.00000 88 D42 0.11177 -0.05404 0.000001000.00000 RFO step: Lambda0=5.937232204D-08 Lambda=-1.59841718D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094652 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00028 0.00000 -0.00039 -0.00039 2.61047 R2 4.04498 0.00001 0.00000 -0.00061 -0.00061 4.04436 R3 2.02948 -0.00002 0.00000 -0.00005 -0.00005 2.02943 R4 2.02991 0.00005 0.00000 0.00012 0.00012 2.03004 R5 2.61127 -0.00032 0.00000 -0.00083 -0.00083 2.61044 R6 2.03421 -0.00007 0.00000 -0.00016 -0.00016 2.03405 R7 4.04473 -0.00011 0.00000 -0.00032 -0.00032 4.04440 R8 2.02951 -0.00002 0.00000 -0.00006 -0.00006 2.02945 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03003 R10 2.61113 -0.00027 0.00000 -0.00068 -0.00068 2.61045 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R13 2.61101 -0.00034 0.00000 -0.00059 -0.00059 2.61042 R14 2.03419 -0.00007 0.00000 -0.00016 -0.00016 2.03403 R15 2.02993 0.00004 0.00000 0.00010 0.00010 2.03003 R16 2.02941 0.00001 0.00000 0.00002 0.00002 2.02942 A1 1.80399 0.00001 0.00000 0.00033 0.00033 1.80432 A2 2.08844 -0.00002 0.00000 -0.00028 -0.00028 2.08816 A3 2.07430 0.00000 0.00000 0.00010 0.00010 2.07439 A4 1.76428 -0.00001 0.00000 0.00010 0.00010 1.76438 A5 1.59490 0.00000 0.00000 -0.00014 -0.00014 1.59476 A6 2.00160 0.00001 0.00000 0.00004 0.00004 2.00164 A7 2.12373 0.00001 0.00000 0.00009 0.00009 2.12382 A8 2.04976 0.00001 0.00000 0.00020 0.00020 2.04996 A9 2.04982 -0.00002 0.00000 0.00004 0.00004 2.04985 A10 1.80429 0.00001 0.00000 0.00007 0.00007 1.80436 A11 2.08789 -0.00002 0.00000 0.00013 0.00013 2.08802 A12 2.07476 0.00000 0.00000 -0.00020 -0.00020 2.07457 A13 1.76346 0.00004 0.00000 0.00035 0.00035 1.76381 A14 1.59609 -0.00005 0.00000 -0.00089 -0.00089 1.59520 A15 2.00139 0.00003 0.00000 0.00029 0.00029 2.00168 A16 1.80404 0.00004 0.00000 0.00023 0.00023 1.80427 A17 1.76380 -0.00001 0.00000 0.00020 0.00020 1.76400 A18 1.59595 -0.00004 0.00000 -0.00085 -0.00085 1.59510 A19 2.08834 -0.00001 0.00000 -0.00018 -0.00018 2.08817 A20 2.07425 -0.00001 0.00000 0.00014 0.00014 2.07439 A21 2.00145 0.00002 0.00000 0.00024 0.00024 2.00169 A22 2.12330 0.00002 0.00000 0.00037 0.00037 2.12367 A23 2.04994 0.00001 0.00000 0.00007 0.00007 2.05001 A24 2.05029 -0.00003 0.00000 -0.00019 -0.00019 2.05011 A25 1.80429 -0.00001 0.00000 0.00003 0.00003 1.80432 A26 1.59494 -0.00002 0.00000 -0.00001 -0.00001 1.59493 A27 1.76386 0.00004 0.00000 0.00023 0.00023 1.76409 A28 2.07420 0.00001 0.00000 0.00007 0.00007 2.07427 A29 2.08858 -0.00003 0.00000 -0.00029 -0.00029 2.08829 A30 2.00159 0.00002 0.00000 0.00010 0.00010 2.00169 D1 -1.13114 0.00003 0.00000 0.00085 0.00085 -1.13030 D2 1.63619 0.00003 0.00000 0.00182 0.00182 1.63801 D3 -3.07307 0.00004 0.00000 0.00062 0.00062 -3.07245 D4 -0.30574 0.00004 0.00000 0.00160 0.00160 -0.30415 D5 0.59946 0.00003 0.00000 0.00091 0.00091 0.60036 D6 -2.91640 0.00003 0.00000 0.00188 0.00188 -2.91452 D7 0.00094 0.00000 0.00000 -0.00093 -0.00093 0.00001 D8 2.09736 0.00000 0.00000 -0.00085 -0.00085 2.09651 D9 -2.17015 0.00002 0.00000 -0.00072 -0.00072 -2.17088 D10 2.17194 -0.00002 0.00000 -0.00106 -0.00106 2.17087 D11 -2.01483 -0.00001 0.00000 -0.00098 -0.00098 -2.01581 D12 0.00085 0.00000 0.00000 -0.00086 -0.00086 -0.00001 D13 -2.09553 0.00000 0.00000 -0.00104 -0.00104 -2.09657 D14 0.00090 0.00000 0.00000 -0.00096 -0.00096 -0.00007 D15 2.01657 0.00002 0.00000 -0.00084 -0.00084 2.01573 D16 1.13005 -0.00003 0.00000 0.00011 0.00011 1.13016 D17 3.07091 0.00002 0.00000 0.00065 0.00065 3.07156 D18 -0.60229 0.00003 0.00000 0.00120 0.00120 -0.60110 D19 -1.63727 -0.00004 0.00000 -0.00090 -0.00090 -1.63816 D20 0.30359 0.00001 0.00000 -0.00036 -0.00036 0.30323 D21 2.91357 0.00002 0.00000 0.00019 0.00019 2.91376 D22 0.00155 -0.00001 0.00000 -0.00127 -0.00127 0.00027 D23 2.17226 -0.00001 0.00000 -0.00129 -0.00129 2.17097 D24 -2.09518 0.00000 0.00000 -0.00122 -0.00122 -2.09639 D25 -2.16861 -0.00001 0.00000 -0.00159 -0.00159 -2.17021 D26 0.00210 -0.00001 0.00000 -0.00161 -0.00161 0.00049 D27 2.01785 0.00001 0.00000 -0.00153 -0.00153 2.01631 D28 2.09889 -0.00003 0.00000 -0.00172 -0.00172 2.09717 D29 -2.01359 -0.00003 0.00000 -0.00174 -0.00174 -2.01533 D30 0.00217 -0.00001 0.00000 -0.00167 -0.00167 0.00050 D31 -1.13166 0.00002 0.00000 0.00107 0.00107 -1.13059 D32 1.63646 0.00001 0.00000 0.00179 0.00179 1.63825 D33 -3.07299 0.00001 0.00000 0.00074 0.00074 -3.07225 D34 -0.30487 0.00000 0.00000 0.00147 0.00147 -0.30340 D35 0.60020 0.00000 0.00000 0.00024 0.00024 0.60045 D36 -2.91487 -0.00002 0.00000 0.00097 0.00097 -2.91390 D37 1.13054 -0.00005 0.00000 -0.00008 -0.00008 1.13046 D38 -0.60024 -0.00002 0.00000 -0.00011 -0.00011 -0.60036 D39 3.07223 -0.00002 0.00000 0.00009 0.00009 3.07232 D40 -1.63750 -0.00004 0.00000 -0.00086 -0.00086 -1.63836 D41 2.91490 -0.00001 0.00000 -0.00089 -0.00089 2.91401 D42 0.30418 -0.00001 0.00000 -0.00068 -0.00069 0.30350 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003086 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-7.695410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875243 -2.116024 1.594867 2 6 0 0.597600 -0.784652 1.837024 3 6 0 0.667351 0.164806 0.836080 4 6 0 -0.882382 -0.426488 -0.516393 5 6 0 -1.415307 -1.552386 0.080749 6 6 0 -0.674678 -2.707149 0.242570 7 1 0 0.382351 1.178886 1.045275 8 1 0 1.412962 0.057167 0.070261 9 1 0 -1.465554 0.473829 -0.568082 10 1 0 0.749175 -2.836464 2.381250 11 1 0 1.633310 -2.365004 0.875595 12 1 0 -0.174580 -0.549096 -1.315142 13 1 0 -0.000433 -0.551634 2.701107 14 1 0 -2.270277 -1.417285 0.720540 15 1 0 0.045964 -2.970330 -0.509371 16 1 0 -1.099768 -3.541678 0.768094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412708 1.381385 0.000000 4 C 3.225088 2.803070 2.140206 0.000000 5 C 2.803009 2.779517 2.802988 1.381389 0.000000 6 C 2.140185 2.803029 3.225124 2.412588 1.381374 7 H 3.376600 2.128070 1.073939 2.572077 3.409067 8 H 2.708564 2.120124 1.074245 2.417993 3.254209 9 H 4.106704 3.409533 2.572246 1.073934 2.128158 10 H 1.073929 2.128165 3.376665 4.106859 3.409712 11 H 1.074248 2.120036 2.708243 3.467590 3.253643 12 H 3.467787 3.253906 2.417904 1.074251 2.120025 13 H 2.106629 1.076373 2.106549 3.338533 3.141600 14 H 3.338708 3.141891 3.338565 2.106641 1.076364 15 H 2.417718 3.253777 3.467772 2.707953 2.119933 16 H 2.572297 3.409525 4.106745 3.376621 2.128213 6 7 8 9 10 6 C 0.000000 7 H 4.106448 0.000000 8 H 3.468339 1.808609 0.000000 9 H 3.376576 2.552407 2.977742 0.000000 10 H 2.572553 4.247637 3.762230 4.955968 0.000000 11 H 2.417559 3.762027 2.562035 4.443663 1.808581 12 H 2.708092 2.977862 2.192530 1.808615 4.443950 13 H 3.338451 2.425491 3.047896 3.726359 2.425833 14 H 2.106689 3.725855 4.020338 2.425787 3.726809 15 H 1.074246 4.443656 3.372002 3.761698 2.977938 16 H 1.073925 4.955526 4.444375 4.247760 2.553074 11 12 13 14 15 11 H 0.000000 12 H 3.371249 0.000000 13 H 3.047936 4.020024 0.000000 14 H 4.019975 3.047901 3.134356 0.000000 15 H 2.191853 2.561305 4.019877 3.047884 0.000000 16 H 2.977555 3.761834 3.726317 2.425983 1.808606 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 1.070156 1.206290 0.178398 2 6 0 1.389804 -0.000069 -0.413885 3 6 0 1.070018 -1.206419 0.178299 4 6 0 -1.070188 -1.206203 0.178465 5 6 0 -1.389713 0.000075 -0.414014 6 6 0 -1.070029 1.206385 0.178281 7 1 0 1.275883 -2.123826 -0.340670 8 1 0 1.096307 -1.281309 1.249608 9 1 0 -1.276524 -2.123782 -0.340003 10 1 0 1.276822 2.123811 -0.340030 11 1 0 1.095844 1.280726 1.249757 12 1 0 -1.096223 -1.280555 1.249823 13 1 0 1.567107 -0.000096 -1.475555 14 1 0 -1.567249 -0.000045 -1.475636 15 1 0 -1.096009 1.280750 1.249634 16 1 0 -1.276252 2.123978 -0.340188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352576 3.7584120 2.3801701 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 228.8327177335 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000009 -0.000105 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) = -231.602802425 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 0.000018622 -0.000022571 -0.000014037 2 6 0.000009723 -0.000006998 0.000030990 3 6 -0.000037020 0.000057442 -0.000035653 4 6 0.000022593 0.000047471 0.000006752 5 6 -0.000055897 -0.000011786 -0.000045831 6 6 0.000034512 -0.000037168 0.000025603 7 1 0.000019568 0.000002908 -0.000000366 8 1 -0.000006722 -0.000010855 -0.000002262 9 1 0.000001686 -0.000000083 0.000000060 10 1 -0.000022244 -0.000007779 -0.000006545 11 1 0.000015541 0.000006675 0.000017429 12 1 -0.000002574 0.000002280 0.000002915 13 1 0.000002597 -0.000009404 0.000000727 14 1 0.000011445 -0.000000184 0.000014583 15 1 -0.000005233 -0.000011465 0.000000268 16 1 -0.000006597 0.000001517 0.000005366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057442 RMS 0.000021381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055344 RMS 0.000012242 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12625 0.00028 0.01341 0.01682 0.01881 Eigenvalues --- 0.02101 0.04097 0.04226 0.05282 0.05821 Eigenvalues --- 0.06283 0.06379 0.06549 0.06712 0.07431 Eigenvalues --- 0.07673 0.07873 0.08194 0.08346 0.08674 Eigenvalues --- 0.09647 0.10077 0.10567 0.14980 0.15044 Eigenvalues --- 0.15883 0.19252 0.24718 0.34342 0.34362 Eigenvalues --- 0.34374 0.34451 0.34473 0.34536 0.34549 Eigenvalues --- 0.34558 0.34598 0.35461 0.38585 0.40354 Eigenvalues --- 0.42341 0.506781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R5 1 0.60144 -0.59087 -0.16511 -0.16388 0.16264 R10 D20 A25 A16 A1 1 0.16131 0.11113 -0.10487 0.10343 -0.10212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02803 -0.16388 0.00001 -0.12625 2 R2 -0.49902 0.60144 -0.00001 0.00028 3 R3 -0.00218 -0.00137 0.00001 0.01341 4 R4 -0.00251 -0.00272 0.00000 0.01682 5 R5 -0.03959 0.16264 -0.00002 0.01881 6 R6 -0.00396 -0.01223 0.00001 0.02101 7 R7 0.33757 -0.59087 -0.00001 0.04097 8 R8 -0.00772 0.00390 -0.00003 0.04226 9 R9 -0.00719 0.00216 0.00002 0.05282 10 R10 -0.05654 0.16131 0.00000 0.05821 11 R11 -0.00772 0.00328 0.00000 0.06283 12 R12 -0.00719 0.00255 0.00001 0.06379 13 R13 0.02978 -0.16511 0.00002 0.06549 14 R14 -0.00396 -0.01085 -0.00001 0.06712 15 R15 -0.00269 0.00063 0.00001 0.07431 16 R16 -0.00200 0.00083 0.00001 0.07673 17 A1 0.17504 -0.10212 0.00000 0.07873 18 A2 0.01552 0.04681 0.00000 0.08194 19 A3 0.03993 0.01305 0.00001 0.08346 20 A4 -0.01967 0.02565 0.00000 0.08674 21 A5 -0.02956 -0.05723 0.00000 0.09647 22 A6 -0.12846 0.00808 0.00001 0.10077 23 A7 -0.02377 0.01806 0.00002 0.10567 24 A8 -0.01789 -0.01543 0.00001 0.14980 25 A9 -0.00897 -0.00849 0.00000 0.15044 26 A10 0.01818 0.09958 0.00001 0.15883 27 A11 0.00540 -0.04061 -0.00001 0.19252 28 A12 0.00354 -0.02820 0.00002 0.24718 29 A13 -0.03436 -0.00424 0.00000 0.34342 30 A14 0.01536 0.04527 -0.00001 0.34362 31 A15 -0.00902 -0.00324 0.00000 0.34374 32 A16 -0.00664 0.10343 0.00000 0.34451 33 A17 -0.03129 -0.00695 0.00000 0.34473 34 A18 0.03046 0.05691 0.00000 0.34536 35 A19 0.01174 -0.04549 0.00000 0.34549 36 A20 0.00333 -0.02690 0.00000 0.34558 37 A21 -0.01116 -0.00587 0.00000 0.34598 38 A22 -0.00931 0.01770 -0.00001 0.35461 39 A23 0.00351 -0.00641 0.00001 0.38585 40 A24 -0.02802 -0.01456 -0.00001 0.40354 41 A25 0.15189 -0.10487 -0.00001 0.42341 42 A26 -0.06669 -0.05618 0.00009 0.50678 43 A27 0.02548 0.03558 0.000001000.00000 44 A28 -0.00033 0.01875 0.000001000.00000 45 A29 -0.04650 0.03961 0.000001000.00000 46 A30 -0.01328 0.00575 0.000001000.00000 47 D1 0.15031 0.06088 0.000001000.00000 48 D2 -0.00393 0.04114 0.000001000.00000 49 D3 0.04429 0.07843 0.000001000.00000 50 D4 -0.10995 0.05869 0.000001000.00000 51 D5 0.23275 -0.06375 0.000001000.00000 52 D6 0.07851 -0.08349 0.000001000.00000 53 D7 -0.00557 -0.00366 0.000001000.00000 54 D8 0.00001 -0.01778 0.000001000.00000 55 D9 -0.02579 -0.02043 0.000001000.00000 56 D10 0.07331 0.01794 0.000001000.00000 57 D11 0.07889 0.00382 0.000001000.00000 58 D12 0.05310 0.00117 0.000001000.00000 59 D13 -0.06762 0.01622 0.000001000.00000 60 D14 -0.06204 0.00210 0.000001000.00000 61 D15 -0.08783 -0.00055 0.000001000.00000 62 D16 -0.22499 0.04462 0.000001000.00000 63 D17 -0.25242 0.08998 0.000001000.00000 64 D18 -0.25527 -0.05932 0.000001000.00000 65 D19 -0.06894 0.06577 0.000001000.00000 66 D20 -0.09637 0.11113 0.000001000.00000 67 D21 -0.09922 -0.03817 0.000001000.00000 68 D22 -0.00009 -0.00304 0.000001000.00000 69 D23 -0.00300 -0.01480 0.000001000.00000 70 D24 -0.01125 -0.00867 0.000001000.00000 71 D25 0.00118 0.00376 0.000001000.00000 72 D26 -0.00173 -0.00800 0.000001000.00000 73 D27 -0.00998 -0.00187 0.000001000.00000 74 D28 0.01106 -0.00274 0.000001000.00000 75 D29 0.00816 -0.01450 0.000001000.00000 76 D30 -0.00010 -0.00837 0.000001000.00000 77 D31 0.19058 -0.04319 0.000001000.00000 78 D32 0.08284 -0.05634 0.000001000.00000 79 D33 0.22863 -0.08559 0.000001000.00000 80 D34 0.12088 -0.09874 0.000001000.00000 81 D35 0.22393 0.07727 0.000001000.00000 82 D36 0.11618 0.06412 0.000001000.00000 83 D37 -0.10609 -0.05824 0.000001000.00000 84 D38 -0.11731 0.06488 0.000001000.00000 85 D39 0.01031 -0.06880 0.000001000.00000 86 D40 -0.00474 -0.04674 0.000001000.00000 87 D41 -0.01596 0.07638 0.000001000.00000 88 D42 0.11165 -0.05730 0.000001000.00000 RFO step: Lambda0=5.403298364D-10 Lambda=-7.75633289D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624756 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 0.00003 0.00000 0.00101 0.00101 2.61149 R2 4.04436 0.00000 0.00000 -0.00042 -0.00042 4.04394 R3 2.02943 0.00000 0.00000 0.00010 0.00010 2.02954 R4 2.03004 0.00000 0.00000 -0.00009 -0.00009 2.02994 R5 2.61044 0.00006 0.00000 0.00058 0.00058 2.61102 R6 2.03405 0.00000 0.00000 0.00004 0.00004 2.03409 R7 4.04440 0.00000 0.00000 0.00035 0.00035 4.04475 R8 2.02945 0.00000 0.00000 -0.00008 -0.00008 2.02937 R9 2.03003 0.00000 0.00000 0.00003 0.00003 2.03005 R10 2.61045 0.00005 0.00000 0.00087 0.00087 2.61132 R11 2.02944 0.00000 0.00000 0.00004 0.00004 2.02948 R12 2.03004 0.00000 0.00000 -0.00012 -0.00012 2.02992 R13 2.61042 0.00005 0.00000 0.00109 0.00109 2.61151 R14 2.03403 0.00000 0.00000 0.00013 0.00013 2.03416 R15 2.03003 0.00000 0.00000 0.00004 0.00004 2.03008 R16 2.02942 0.00000 0.00000 0.00005 0.00005 2.02947 A1 1.80432 0.00000 0.00000 0.00083 0.00081 1.80514 A2 2.08816 0.00000 0.00000 -0.00105 -0.00105 2.08712 A3 2.07439 0.00000 0.00000 0.00060 0.00060 2.07499 A4 1.76438 -0.00001 0.00000 -0.00051 -0.00050 1.76388 A5 1.59476 0.00001 0.00000 0.00049 0.00050 1.59526 A6 2.00164 0.00000 0.00000 0.00008 0.00008 2.00172 A7 2.12382 0.00002 0.00000 -0.00015 -0.00016 2.12366 A8 2.04996 -0.00001 0.00000 -0.00018 -0.00018 2.04978 A9 2.04985 -0.00001 0.00000 0.00063 0.00063 2.05048 A10 1.80436 -0.00001 0.00000 -0.00043 -0.00045 1.80391 A11 2.08802 0.00000 0.00000 0.00158 0.00159 2.08961 A12 2.07457 0.00000 0.00000 -0.00141 -0.00141 2.07316 A13 1.76381 0.00001 0.00000 -0.00030 -0.00029 1.76351 A14 1.59520 0.00000 0.00000 0.00010 0.00010 1.59530 A15 2.00168 0.00000 0.00000 0.00007 0.00007 2.00175 A16 1.80427 0.00000 0.00000 0.00068 0.00066 1.80493 A17 1.76400 0.00000 0.00000 0.00108 0.00109 1.76509 A18 1.59510 0.00000 0.00000 -0.00129 -0.00128 1.59382 A19 2.08817 0.00000 0.00000 -0.00101 -0.00101 2.08716 A20 2.07439 0.00000 0.00000 0.00094 0.00095 2.07534 A21 2.00169 0.00000 0.00000 -0.00017 -0.00017 2.00152 A22 2.12367 0.00002 0.00000 0.00088 0.00087 2.12454 A23 2.05001 -0.00001 0.00000 -0.00049 -0.00048 2.04953 A24 2.05011 -0.00001 0.00000 -0.00098 -0.00098 2.04913 A25 1.80432 -0.00001 0.00000 -0.00034 -0.00035 1.80397 A26 1.59493 0.00000 0.00000 0.00215 0.00215 1.59708 A27 1.76409 0.00001 0.00000 -0.00161 -0.00160 1.76248 A28 2.07427 0.00000 0.00000 0.00012 0.00012 2.07439 A29 2.08829 0.00000 0.00000 -0.00015 -0.00015 2.08814 A30 2.00169 0.00000 0.00000 0.00000 0.00000 2.00169 D1 -1.13030 0.00000 0.00000 0.00435 0.00435 -1.12594 D2 1.63801 0.00000 0.00000 0.00536 0.00536 1.64337 D3 -3.07245 0.00002 0.00000 0.00490 0.00490 -3.06755 D4 -0.30415 0.00001 0.00000 0.00591 0.00591 -0.29823 D5 0.60036 0.00002 0.00000 0.00563 0.00563 0.60599 D6 -2.91452 0.00001 0.00000 0.00664 0.00664 -2.90788 D7 0.00001 0.00000 0.00000 -0.00876 -0.00876 -0.00875 D8 2.09651 0.00001 0.00000 -0.00808 -0.00808 2.08843 D9 -2.17088 0.00001 0.00000 -0.00778 -0.00778 -2.17866 D10 2.17087 0.00000 0.00000 -0.00980 -0.00980 2.16107 D11 -2.01581 0.00000 0.00000 -0.00912 -0.00912 -2.02493 D12 -0.00001 0.00000 0.00000 -0.00882 -0.00882 -0.00883 D13 -2.09657 0.00000 0.00000 -0.00967 -0.00967 -2.10623 D14 -0.00007 0.00000 0.00000 -0.00898 -0.00898 -0.00905 D15 2.01573 0.00000 0.00000 -0.00869 -0.00869 2.00705 D16 1.13016 0.00000 0.00000 0.00462 0.00462 1.13478 D17 3.07156 0.00001 0.00000 0.00470 0.00470 3.07626 D18 -0.60110 0.00001 0.00000 0.00523 0.00523 -0.59587 D19 -1.63816 0.00000 0.00000 0.00377 0.00377 -1.63439 D20 0.30323 0.00001 0.00000 0.00385 0.00385 0.30709 D21 2.91376 0.00001 0.00000 0.00438 0.00438 2.91815 D22 0.00027 0.00000 0.00000 -0.01034 -0.01034 -0.01006 D23 2.17097 0.00000 0.00000 -0.01072 -0.01072 2.16024 D24 -2.09639 0.00000 0.00000 -0.01106 -0.01106 -2.10745 D25 -2.17021 -0.00001 0.00000 -0.01179 -0.01179 -2.18199 D26 0.00049 0.00000 0.00000 -0.01217 -0.01217 -0.01168 D27 2.01631 0.00000 0.00000 -0.01251 -0.01251 2.00380 D28 2.09717 0.00000 0.00000 -0.01185 -0.01185 2.08532 D29 -2.01533 0.00000 0.00000 -0.01223 -0.01223 -2.02756 D30 0.00050 0.00000 0.00000 -0.01257 -0.01257 -0.01207 D31 -1.13059 0.00001 0.00000 0.00586 0.00586 -1.12473 D32 1.63825 -0.00001 0.00000 0.00385 0.00385 1.64210 D33 -3.07225 0.00001 0.00000 0.00451 0.00452 -3.06773 D34 -0.30340 -0.00001 0.00000 0.00251 0.00251 -0.30089 D35 0.60045 0.00001 0.00000 0.00504 0.00504 0.60549 D36 -2.91390 -0.00001 0.00000 0.00304 0.00303 -2.91086 D37 1.13046 -0.00001 0.00000 0.00324 0.00323 1.13370 D38 -0.60036 -0.00001 0.00000 0.00085 0.00085 -0.59951 D39 3.07232 -0.00001 0.00000 0.00092 0.00092 3.07324 D40 -1.63836 0.00000 0.00000 0.00514 0.00514 -1.63322 D41 2.91401 0.00000 0.00000 0.00275 0.00275 2.91676 D42 0.30350 0.00000 0.00000 0.00283 0.00282 0.30632 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.017727 0.001800 NO RMS Displacement 0.006247 0.001200 NO Predicted change in Energy=-3.850101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872723 -2.116358 1.598447 2 6 0 0.597275 -0.783292 1.836816 3 6 0 0.669945 0.163377 0.833018 4 6 0 -0.886116 -0.424004 -0.514173 5 6 0 -1.415080 -1.553860 0.080074 6 6 0 -0.670873 -2.707381 0.239242 7 1 0 0.391202 1.179894 1.038551 8 1 0 1.413471 0.048208 0.066248 9 1 0 -1.471813 0.475062 -0.559108 10 1 0 0.739794 -2.834306 2.386053 11 1 0 1.634549 -2.369278 0.884615 12 1 0 -0.181447 -0.540792 -1.316469 13 1 0 -0.000420 -0.546910 2.700246 14 1 0 -2.269374 -1.422876 0.721738 15 1 0 0.051287 -2.966312 -0.512752 16 1 0 -1.094144 -3.544674 0.761879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381939 0.000000 3 C 2.413337 1.381693 0.000000 4 C 3.228117 2.802978 2.140389 0.000000 5 C 2.802838 2.780197 2.804133 1.381849 0.000000 6 C 2.139961 2.804026 3.223603 2.414078 1.381951 7 H 3.377962 2.129271 1.073894 2.571961 3.413905 8 H 2.706545 2.119547 1.074258 2.418259 3.250772 9 H 4.106987 3.406616 2.573381 1.073954 2.127979 10 H 1.073985 2.128059 3.376819 4.106635 3.405960 11 H 1.074199 2.120843 2.710621 3.477708 3.257673 12 H 3.477128 3.257057 2.416819 1.074187 2.120964 13 H 2.107014 1.076396 2.107235 3.336472 3.143328 14 H 3.335012 3.141679 3.341883 2.106804 1.076433 15 H 2.419575 3.253329 3.462483 2.709623 2.120541 16 H 2.570700 3.411982 4.106911 3.377894 2.128661 6 7 8 9 10 6 C 0.000000 7 H 4.108261 0.000000 8 H 3.459434 1.808625 0.000000 9 H 3.377396 2.553454 2.982975 0.000000 10 H 2.571943 4.248657 3.760881 4.951474 0.000000 11 H 2.417807 3.763806 2.561804 4.452425 1.808633 12 H 2.711804 2.972341 2.191482 1.808479 4.451692 13 H 3.342706 2.428260 3.048147 3.719248 2.424627 14 H 2.106646 3.735432 4.019590 2.424632 3.717145 15 H 1.074270 4.439945 3.358291 3.763646 2.982372 16 H 1.073950 4.960277 4.436309 4.248048 2.550665 11 12 13 14 15 11 H 0.000000 12 H 3.389097 0.000000 13 H 3.048059 4.020796 0.000000 14 H 4.020301 3.048245 3.135277 0.000000 15 H 2.194494 2.565789 4.022380 3.048216 0.000000 16 H 2.973615 3.765083 3.733643 2.425861 1.808646 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 1.075661 1.203081 0.174115 2 6 0 1.389964 -0.007316 -0.414025 3 6 0 1.064496 -1.210214 0.182784 4 6 0 -1.075863 -1.203510 0.173767 5 6 0 -1.390194 0.007193 -0.413516 6 6 0 -1.064270 1.210524 0.182770 7 1 0 1.269452 -2.131494 -0.329549 8 1 0 1.086090 -1.278391 1.254659 9 1 0 -1.283874 -2.117206 -0.350895 10 1 0 1.282803 2.117091 -0.350406 11 1 0 1.106546 1.283313 1.244868 12 1 0 -1.105360 -1.284458 1.244493 13 1 0 1.568225 -0.011620 -1.475549 14 1 0 -1.566961 0.012198 -1.475324 15 1 0 -1.087927 1.281252 1.254447 16 1 0 -1.267760 2.130771 -0.332114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322445 3.7578398 2.3790539 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 228.7862229071 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000028 0.000027 0.002147 Ang= 0.25 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) = -231.602797738 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000263538 0.000219225 -0.000033290 2 6 0.000132090 0.000039552 -0.000243358 3 6 0.000087117 -0.000396772 0.000314505 4 6 -0.000154400 -0.000377933 0.000121564 5 6 0.000341604 -0.000006957 0.000003646 6 6 -0.000169013 0.000439798 0.000018026 7 1 -0.000094370 -0.000037145 0.000066047 8 1 0.000027657 0.000073864 -0.000001243 9 1 0.000004322 -0.000003537 -0.000042403 10 1 0.000131050 0.000022103 0.000004105 11 1 -0.000054272 0.000009936 -0.000090927 12 1 0.000037352 -0.000063225 0.000013334 13 1 -0.000042876 0.000038257 -0.000081026 14 1 0.000023472 0.000002032 -0.000032480 15 1 0.000017552 0.000020255 0.000008412 16 1 -0.000023747 0.000020548 -0.000024912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439798 RMS 0.000148074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516833 RMS 0.000102692 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11680 0.00283 0.01323 0.01762 0.01890 Eigenvalues --- 0.01995 0.03623 0.04115 0.05218 0.05565 Eigenvalues --- 0.06274 0.06380 0.06479 0.06799 0.07371 Eigenvalues --- 0.07544 0.07879 0.08113 0.08277 0.08655 Eigenvalues --- 0.09635 0.09748 0.10734 0.14960 0.15055 Eigenvalues --- 0.15852 0.19239 0.24658 0.34342 0.34360 Eigenvalues --- 0.34373 0.34450 0.34469 0.34536 0.34550 Eigenvalues --- 0.34558 0.34597 0.35442 0.38596 0.40371 Eigenvalues --- 0.42337 0.514461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59695 -0.59263 0.17379 0.16819 -0.15643 R10 A25 A1 A16 A10 1 -0.15546 0.10845 0.10631 -0.09843 -0.09548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02820 0.16819 0.00010 -0.11680 2 R2 -0.49892 -0.59263 0.00013 0.00283 3 R3 -0.00216 0.00207 -0.00005 0.01323 4 R4 -0.00252 0.00364 -0.00006 0.01762 5 R5 -0.03921 -0.15643 0.00006 0.01890 6 R6 -0.00395 0.01423 -0.00003 0.01995 7 R7 0.33757 0.59695 -0.00014 0.03623 8 R8 -0.00772 -0.00347 0.00000 0.04115 9 R9 -0.00718 -0.00267 -0.00004 0.05218 10 R10 -0.05658 -0.15546 -0.00006 0.05565 11 R11 -0.00771 -0.00283 0.00001 0.06274 12 R12 -0.00720 -0.00305 -0.00004 0.06380 13 R13 0.02995 0.17379 -0.00007 0.06479 14 R14 -0.00394 0.01221 0.00005 0.06799 15 R15 -0.00268 0.00072 0.00001 0.07371 16 R16 -0.00199 -0.00041 -0.00003 0.07544 17 A1 0.17489 0.10631 0.00000 0.07879 18 A2 0.01573 -0.04981 -0.00003 0.08113 19 A3 0.03970 -0.01053 0.00000 0.08277 20 A4 -0.01971 -0.01925 0.00000 0.08655 21 A5 -0.02933 0.06377 0.00001 0.09635 22 A6 -0.12858 -0.01655 -0.00001 0.09748 23 A7 -0.02410 -0.01605 -0.00012 0.10734 24 A8 -0.01772 0.00918 -0.00001 0.14960 25 A9 -0.00865 0.00701 0.00005 0.15055 26 A10 0.01814 -0.09548 -0.00002 0.15852 27 A11 0.00564 0.04407 0.00003 0.19239 28 A12 0.00327 0.02428 -0.00001 0.24658 29 A13 -0.03436 0.01153 0.00001 0.34342 30 A14 0.01548 -0.05013 0.00003 0.34360 31 A15 -0.00902 -0.00026 -0.00001 0.34373 32 A16 -0.00668 -0.09843 0.00001 0.34450 33 A17 -0.03120 0.01606 0.00000 0.34469 34 A18 0.03057 -0.06203 0.00001 0.34536 35 A19 0.01158 0.04802 0.00000 0.34550 36 A20 0.00349 0.02293 0.00001 0.34558 37 A21 -0.01125 0.00227 0.00000 0.34597 38 A22 -0.00888 -0.01341 -0.00005 0.35442 39 A23 0.00316 0.00130 -0.00008 0.38596 40 A24 -0.02833 0.00913 0.00012 0.40371 41 A25 0.15179 0.10845 0.00005 0.42337 42 A26 -0.06662 0.05941 -0.00090 0.51446 43 A27 0.02554 -0.03136 0.000001000.00000 44 A28 -0.00024 -0.01660 0.000001000.00000 45 A29 -0.04656 -0.04200 0.000001000.00000 46 A30 -0.01331 -0.01124 0.000001000.00000 47 D1 0.15062 -0.05070 0.000001000.00000 48 D2 -0.00342 -0.04853 0.000001000.00000 49 D3 0.04490 -0.07760 0.000001000.00000 50 D4 -0.10914 -0.07544 0.000001000.00000 51 D5 0.23345 0.08521 0.000001000.00000 52 D6 0.07941 0.08738 0.000001000.00000 53 D7 -0.00725 0.00209 0.000001000.00000 54 D8 -0.00126 0.02029 0.000001000.00000 55 D9 -0.02696 0.01847 0.000001000.00000 56 D10 0.07167 -0.01850 0.000001000.00000 57 D11 0.07767 -0.00029 0.000001000.00000 58 D12 0.05196 -0.00212 0.000001000.00000 59 D13 -0.06932 -0.02323 0.000001000.00000 60 D14 -0.06332 -0.00503 0.000001000.00000 61 D15 -0.08902 -0.00685 0.000001000.00000 62 D16 -0.22433 -0.05187 0.000001000.00000 63 D17 -0.25168 -0.08380 0.000001000.00000 64 D18 -0.25458 0.05646 0.000001000.00000 65 D19 -0.06839 -0.05447 0.000001000.00000 66 D20 -0.09573 -0.08640 0.000001000.00000 67 D21 -0.09864 0.05385 0.000001000.00000 68 D22 -0.00133 -0.00047 0.000001000.00000 69 D23 -0.00444 0.01982 0.000001000.00000 70 D24 -0.01271 0.00987 0.000001000.00000 71 D25 -0.00031 -0.01579 0.000001000.00000 72 D26 -0.00341 0.00450 0.000001000.00000 73 D27 -0.01168 -0.00545 0.000001000.00000 74 D28 0.00955 -0.00548 0.000001000.00000 75 D29 0.00644 0.01481 0.000001000.00000 76 D30 -0.00183 0.00486 0.000001000.00000 77 D31 0.19110 0.05666 0.000001000.00000 78 D32 0.08303 0.04982 0.000001000.00000 79 D33 0.22911 0.08289 0.000001000.00000 80 D34 0.12104 0.07605 0.000001000.00000 81 D35 0.22461 -0.06835 0.000001000.00000 82 D36 0.11654 -0.07519 0.000001000.00000 83 D37 -0.10589 0.04686 0.000001000.00000 84 D38 -0.11728 -0.08303 0.000001000.00000 85 D39 0.01033 0.06402 0.000001000.00000 86 D40 -0.00427 0.05530 0.000001000.00000 87 D41 -0.01566 -0.07460 0.000001000.00000 88 D42 0.11195 0.07245 0.000001000.00000 RFO step: Lambda0=9.024786478D-08 Lambda=-9.55550539D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606869 RMS(Int)= 0.00001525 Iteration 2 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61149 -0.00030 0.00000 -0.00091 -0.00091 2.61058 R2 4.04394 -0.00012 0.00000 0.00001 0.00001 4.04395 R3 2.02954 -0.00003 0.00000 -0.00009 -0.00009 2.02945 R4 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R5 2.61102 -0.00052 0.00000 -0.00045 -0.00045 2.61057 R6 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R7 4.04475 0.00002 0.00000 -0.00075 -0.00075 4.04400 R8 2.02937 0.00000 0.00000 0.00008 0.00008 2.02945 R9 2.03005 0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61132 -0.00044 0.00000 -0.00074 -0.00074 2.61058 R11 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R12 2.02992 0.00002 0.00000 0.00012 0.00012 2.03003 R13 2.61151 -0.00051 0.00000 -0.00093 -0.00093 2.61058 R14 2.03416 -0.00004 0.00000 -0.00012 -0.00012 2.03404 R15 2.03008 0.00000 0.00000 -0.00005 -0.00005 2.03003 R16 2.02947 -0.00002 0.00000 -0.00003 -0.00003 2.02944 A1 1.80514 0.00001 0.00000 -0.00070 -0.00072 1.80442 A2 2.08712 0.00000 0.00000 0.00096 0.00096 2.08808 A3 2.07499 0.00000 0.00000 -0.00060 -0.00060 2.07440 A4 1.76388 0.00004 0.00000 0.00025 0.00026 1.76414 A5 1.59526 -0.00004 0.00000 -0.00016 -0.00016 1.59510 A6 2.00172 0.00000 0.00000 -0.00009 -0.00010 2.00163 A7 2.12366 -0.00009 0.00000 0.00013 0.00012 2.12378 A8 2.04978 0.00008 0.00000 0.00012 0.00013 2.04991 A9 2.05048 0.00000 0.00000 -0.00057 -0.00057 2.04991 A10 1.80391 0.00002 0.00000 0.00052 0.00050 1.80441 A11 2.08961 -0.00003 0.00000 -0.00151 -0.00150 2.08810 A12 2.07316 0.00002 0.00000 0.00122 0.00122 2.07438 A13 1.76351 -0.00001 0.00000 0.00053 0.00054 1.76406 A14 1.59530 0.00000 0.00000 -0.00013 -0.00013 1.59517 A15 2.00175 0.00001 0.00000 -0.00012 -0.00012 2.00163 A16 1.80493 0.00000 0.00000 -0.00050 -0.00052 1.80442 A17 1.76509 0.00001 0.00000 -0.00100 -0.00099 1.76410 A18 1.59382 0.00000 0.00000 0.00130 0.00130 1.59512 A19 2.08716 -0.00002 0.00000 0.00095 0.00095 2.08811 A20 2.07534 0.00000 0.00000 -0.00098 -0.00098 2.07436 A21 2.00152 0.00001 0.00000 0.00012 0.00012 2.00164 A22 2.12454 -0.00009 0.00000 -0.00080 -0.00080 2.12374 A23 2.04953 0.00004 0.00000 0.00040 0.00040 2.04993 A24 2.04913 0.00006 0.00000 0.00080 0.00080 2.04993 A25 1.80397 0.00006 0.00000 0.00047 0.00046 1.80443 A26 1.59708 -0.00004 0.00000 -0.00194 -0.00194 1.59514 A27 1.76248 0.00000 0.00000 0.00154 0.00155 1.76403 A28 2.07439 -0.00002 0.00000 -0.00002 -0.00002 2.07437 A29 2.08814 -0.00001 0.00000 -0.00002 -0.00002 2.08812 A30 2.00169 0.00002 0.00000 -0.00004 -0.00004 2.00165 D1 -1.12594 -0.00001 0.00000 -0.00418 -0.00417 -1.13012 D2 1.64337 -0.00004 0.00000 -0.00527 -0.00527 1.63810 D3 -3.06755 -0.00007 0.00000 -0.00446 -0.00446 -3.07201 D4 -0.29823 -0.00010 0.00000 -0.00556 -0.00556 -0.30379 D5 0.60599 -0.00006 0.00000 -0.00499 -0.00499 0.60100 D6 -2.90788 -0.00008 0.00000 -0.00608 -0.00609 -2.91397 D7 -0.00875 0.00002 0.00000 0.00867 0.00867 -0.00009 D8 2.08843 -0.00001 0.00000 0.00816 0.00816 2.09659 D9 -2.17866 0.00000 0.00000 0.00786 0.00786 -2.17080 D10 2.16107 0.00003 0.00000 0.00956 0.00956 2.17063 D11 -2.02493 0.00001 0.00000 0.00905 0.00905 -2.01588 D12 -0.00883 0.00002 0.00000 0.00875 0.00875 -0.00008 D13 -2.10623 0.00003 0.00000 0.00945 0.00946 -2.09678 D14 -0.00905 0.00001 0.00000 0.00894 0.00894 -0.00011 D15 2.00705 0.00001 0.00000 0.00865 0.00865 2.01569 D16 1.13478 -0.00003 0.00000 -0.00461 -0.00461 1.13017 D17 3.07626 -0.00004 0.00000 -0.00429 -0.00430 3.07196 D18 -0.59587 -0.00005 0.00000 -0.00516 -0.00516 -0.60102 D19 -1.63439 -0.00002 0.00000 -0.00365 -0.00365 -1.63804 D20 0.30709 -0.00003 0.00000 -0.00334 -0.00334 0.30374 D21 2.91815 -0.00003 0.00000 -0.00420 -0.00420 2.91395 D22 -0.01006 0.00002 0.00000 0.01003 0.01003 -0.00003 D23 2.16024 0.00001 0.00000 0.01045 0.01045 2.17070 D24 -2.10745 0.00002 0.00000 0.01076 0.01076 -2.09670 D25 -2.18199 0.00005 0.00000 0.01126 0.01126 -2.17073 D26 -0.01168 0.00004 0.00000 0.01168 0.01168 0.00000 D27 2.00380 0.00005 0.00000 0.01199 0.01199 2.01579 D28 2.08532 0.00004 0.00000 0.01135 0.01135 2.09666 D29 -2.02756 0.00003 0.00000 0.01177 0.01177 -2.01579 D30 -0.01207 0.00004 0.00000 0.01207 0.01207 0.00000 D31 -1.12473 -0.00003 0.00000 -0.00542 -0.00542 -1.13015 D32 1.64210 0.00000 0.00000 -0.00403 -0.00403 1.63807 D33 -3.06773 -0.00003 0.00000 -0.00428 -0.00428 -3.07200 D34 -0.30089 0.00000 0.00000 -0.00289 -0.00289 -0.30378 D35 0.60549 -0.00003 0.00000 -0.00451 -0.00451 0.60098 D36 -2.91086 0.00000 0.00000 -0.00311 -0.00312 -2.91398 D37 1.13370 0.00001 0.00000 -0.00348 -0.00348 1.13022 D38 -0.59951 0.00002 0.00000 -0.00144 -0.00144 -0.60095 D39 3.07324 0.00004 0.00000 -0.00124 -0.00125 3.07199 D40 -1.63322 -0.00002 0.00000 -0.00479 -0.00479 -1.63801 D41 2.91676 0.00000 0.00000 -0.00275 -0.00275 2.91401 D42 0.30632 0.00002 0.00000 -0.00255 -0.00255 0.30377 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.016838 0.001800 NO RMS Displacement 0.006069 0.001200 NO Predicted change in Energy=-4.744229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875147 -2.116053 1.594841 2 6 0 0.597564 -0.784613 1.837002 3 6 0 0.667276 0.164826 0.835940 4 6 0 -0.882429 -0.426319 -0.516288 5 6 0 -1.415295 -1.552469 0.080593 6 6 0 -0.674469 -2.707187 0.242544 7 1 0 0.382710 1.179031 1.045108 8 1 0 1.412840 0.056896 0.070112 9 1 0 -1.465757 0.473910 -0.567815 10 1 0 0.748704 -2.836473 2.381193 11 1 0 1.633550 -2.365074 0.875942 12 1 0 -0.174747 -0.548700 -1.315172 13 1 0 -0.000453 -0.551612 2.701098 14 1 0 -2.270128 -1.417479 0.720599 15 1 0 0.046087 -2.970538 -0.509419 16 1 0 -1.099625 -3.541645 0.768147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412789 1.381456 0.000000 4 C 3.225080 2.802986 2.139990 0.000000 5 C 2.802980 2.779600 2.802990 1.381459 0.000000 6 C 2.139966 2.802972 3.225036 2.412765 1.381457 7 H 3.376726 2.128182 1.073937 2.572097 3.409429 8 H 2.708435 2.120074 1.074247 2.417772 3.254000 9 H 4.106680 3.409445 2.572137 1.073935 2.128190 10 H 1.073938 2.128172 3.376720 4.106682 3.409446 11 H 1.074245 2.120085 2.708446 3.468030 3.253976 12 H 3.468003 3.253970 2.417727 1.074248 2.120064 13 H 2.106646 1.076372 2.106647 3.338436 3.141742 14 H 3.338421 3.141740 3.338463 2.106655 1.076369 15 H 2.417725 3.253934 3.467907 2.708366 2.120064 16 H 2.572053 3.409417 4.106636 3.376715 2.128191 6 7 8 9 10 6 C 0.000000 7 H 4.106632 0.000000 8 H 3.467960 1.808583 0.000000 9 H 3.376714 2.552557 2.977780 0.000000 10 H 2.572150 4.247747 3.762148 4.955716 0.000000 11 H 2.417682 3.762167 2.562033 4.444094 1.808577 12 H 2.708370 2.977707 2.192303 1.808586 4.444073 13 H 3.338456 2.425746 3.047912 3.726205 2.425730 14 H 2.106659 3.726221 4.020096 2.425774 3.726186 15 H 1.074245 4.443962 3.371829 3.762088 2.977798 16 H 1.073935 4.955684 4.444010 4.247767 2.552548 11 12 13 14 15 11 H 0.000000 12 H 3.371962 0.000000 13 H 3.047918 4.020051 0.000000 14 H 4.020046 3.047912 3.134250 0.000000 15 H 2.192225 2.561895 4.020048 3.047916 0.000000 16 H 2.977613 3.762092 3.726228 2.425782 1.808588 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 1.070086 1.206315 0.178323 2 6 0 1.389800 -0.000120 -0.413896 3 6 0 1.069888 -1.206474 0.178377 4 6 0 -1.070103 -1.206304 0.178328 5 6 0 -1.389800 0.000122 -0.413919 6 6 0 -1.069880 1.206461 0.178383 7 1 0 1.276086 -2.123986 -0.340270 8 1 0 1.096039 -1.281067 1.249712 9 1 0 -1.276471 -2.123774 -0.340323 10 1 0 1.276483 2.123761 -0.340365 11 1 0 1.096226 1.280966 1.249653 12 1 0 -1.096264 -1.280893 1.249664 13 1 0 1.567134 -0.000156 -1.475559 14 1 0 -1.567116 0.000159 -1.475583 15 1 0 -1.095998 1.281002 1.249720 16 1 0 -1.276065 2.123994 -0.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349174 3.7587044 2.3801691 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 228.8309447891 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000024 -0.000028 -0.002139 Ang= -0.25 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) = -231.602802488 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000001708 0.000008849 0.000005438 2 6 0.000010592 0.000000298 -0.000009396 3 6 -0.000002739 -0.000003113 0.000012066 4 6 -0.000006348 -0.000011045 0.000004520 5 6 0.000011984 -0.000000590 -0.000014042 6 6 -0.000009398 0.000007545 0.000007235 7 1 -0.000000292 -0.000001755 0.000001070 8 1 -0.000002542 -0.000002633 -0.000003148 9 1 0.000000689 0.000000057 0.000003201 10 1 -0.000003956 0.000000198 -0.000002843 11 1 0.000001725 0.000002487 -0.000001473 12 1 0.000001280 0.000000872 0.000000843 13 1 -0.000001688 -0.000001386 -0.000003934 14 1 0.000002740 0.000000208 0.000001962 15 1 0.000001523 -0.000000553 -0.000000722 16 1 -0.000001861 0.000000562 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014042 RMS 0.000005227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013565 RMS 0.000003091 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 9 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.11470 0.00291 0.01261 0.01610 0.01873 Eigenvalues --- 0.02014 0.03582 0.04115 0.05145 0.05679 Eigenvalues --- 0.06270 0.06287 0.06442 0.06772 0.07350 Eigenvalues --- 0.07561 0.07885 0.08101 0.08273 0.08655 Eigenvalues --- 0.09653 0.09741 0.10683 0.14953 0.15053 Eigenvalues --- 0.15853 0.19218 0.24595 0.34342 0.34360 Eigenvalues --- 0.34375 0.34451 0.34472 0.34536 0.34549 Eigenvalues --- 0.34560 0.34597 0.35444 0.38601 0.40381 Eigenvalues --- 0.42337 0.525521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.59964 -0.58880 0.17204 0.16665 -0.15844 R10 A25 A1 A16 A10 1 -0.15740 0.10693 0.10664 -0.09862 -0.09610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02803 0.16665 0.00000 -0.11470 2 R2 -0.49904 -0.58880 0.00000 0.00291 3 R3 -0.00217 0.00183 0.00000 0.01261 4 R4 -0.00251 0.00411 0.00000 0.01610 5 R5 -0.03955 -0.15844 0.00000 0.01873 6 R6 -0.00396 0.01367 0.00000 0.02014 7 R7 0.33751 0.59964 0.00000 0.03582 8 R8 -0.00772 -0.00384 0.00000 0.04115 9 R9 -0.00719 -0.00256 0.00000 0.05145 10 R10 -0.05653 -0.15740 0.00000 0.05679 11 R11 -0.00772 -0.00299 0.00000 0.06270 12 R12 -0.00719 -0.00312 0.00000 0.06287 13 R13 0.02980 0.17204 0.00000 0.06442 14 R14 -0.00396 0.01184 0.00000 0.06772 15 R15 -0.00269 0.00111 0.00000 0.07350 16 R16 -0.00200 -0.00029 0.00000 0.07561 17 A1 0.17504 0.10664 0.00000 0.07885 18 A2 0.01555 -0.05128 0.00000 0.08101 19 A3 0.03988 -0.00864 0.00000 0.08273 20 A4 -0.01970 -0.02065 0.00000 0.08655 21 A5 -0.02950 0.06306 0.00000 0.09653 22 A6 -0.12848 -0.01586 0.00000 0.09741 23 A7 -0.02379 -0.01306 0.00000 0.10683 24 A8 -0.01790 0.00853 0.00000 0.14953 25 A9 -0.00896 0.00628 0.00000 0.15053 26 A10 0.01819 -0.09610 0.00000 0.15853 27 A11 0.00541 0.04401 0.00000 0.19218 28 A12 0.00351 0.02452 0.00001 0.24595 29 A13 -0.03433 0.01410 0.00000 0.34342 30 A14 0.01537 -0.05392 0.00000 0.34360 31 A15 -0.00903 0.00059 0.00000 0.34375 32 A16 -0.00664 -0.09862 0.00000 0.34451 33 A17 -0.03128 0.01827 0.00000 0.34472 34 A18 0.03050 -0.06599 0.00000 0.34536 35 A19 0.01174 0.04844 0.00000 0.34549 36 A20 0.00332 0.02278 0.00000 0.34560 37 A21 -0.01118 0.00287 0.00000 0.34597 38 A22 -0.00931 -0.01140 0.00000 0.35444 39 A23 0.00348 0.00190 0.00000 0.38601 40 A24 -0.02806 0.00850 0.00000 0.40381 41 A25 0.15188 0.10693 0.00000 0.42337 42 A26 -0.06667 0.05895 -0.00002 0.52552 43 A27 0.02551 -0.03175 0.000001000.00000 44 A28 -0.00034 -0.01558 0.000001000.00000 45 A29 -0.04653 -0.04261 0.000001000.00000 46 A30 -0.01329 -0.01035 0.000001000.00000 47 D1 0.15031 -0.05000 0.000001000.00000 48 D2 -0.00394 -0.04321 0.000001000.00000 49 D3 0.04436 -0.07482 0.000001000.00000 50 D4 -0.10989 -0.06802 0.000001000.00000 51 D5 0.23284 0.08572 0.000001000.00000 52 D6 0.07859 0.09251 0.000001000.00000 53 D7 -0.00558 0.00250 0.000001000.00000 54 D8 0.00003 0.02111 0.000001000.00000 55 D9 -0.02576 0.02014 0.000001000.00000 56 D10 0.07326 -0.02013 0.000001000.00000 57 D11 0.07888 -0.00151 0.000001000.00000 58 D12 0.05308 -0.00248 0.000001000.00000 59 D13 -0.06768 -0.02447 0.000001000.00000 60 D14 -0.06206 -0.00586 0.000001000.00000 61 D15 -0.08786 -0.00683 0.000001000.00000 62 D16 -0.22497 -0.05313 0.000001000.00000 63 D17 -0.25235 -0.08216 0.000001000.00000 64 D18 -0.25526 0.06020 0.000001000.00000 65 D19 -0.06890 -0.06038 0.000001000.00000 66 D20 -0.09628 -0.08941 0.000001000.00000 67 D21 -0.09919 0.05294 0.000001000.00000 68 D22 -0.00013 -0.00036 0.000001000.00000 69 D23 -0.00304 0.02134 0.000001000.00000 70 D24 -0.01131 0.01141 0.000001000.00000 71 D25 0.00112 -0.01642 0.000001000.00000 72 D26 -0.00179 0.00528 0.000001000.00000 73 D27 -0.01006 -0.00466 0.000001000.00000 74 D28 0.01101 -0.00641 0.000001000.00000 75 D29 0.00809 0.01529 0.000001000.00000 76 D30 -0.00017 0.00536 0.000001000.00000 77 D31 0.19061 0.05606 0.000001000.00000 78 D32 0.08278 0.05498 0.000001000.00000 79 D33 0.22864 0.07956 0.000001000.00000 80 D34 0.12080 0.07848 0.000001000.00000 81 D35 0.22399 -0.07368 0.000001000.00000 82 D36 0.11616 -0.07475 0.000001000.00000 83 D37 -0.10612 0.04685 0.000001000.00000 84 D38 -0.11738 -0.08186 0.000001000.00000 85 D39 0.01025 0.06218 0.000001000.00000 86 D40 -0.00471 0.04927 0.000001000.00000 87 D41 -0.01597 -0.07944 0.000001000.00000 88 D42 0.11167 0.06460 0.000001000.00000 RFO step: Lambda0=2.032402024D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R2 4.04395 0.00000 0.00000 0.00000 0.00000 4.04395 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04400 0.00000 0.00000 -0.00002 -0.00002 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R13 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08808 0.00000 0.00000 0.00001 0.00001 2.08810 A3 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07438 A4 1.76414 0.00000 0.00000 -0.00004 -0.00004 1.76410 A5 1.59510 0.00000 0.00000 0.00003 0.00003 1.59513 A6 2.00163 0.00000 0.00000 0.00001 0.00001 2.00163 A7 2.12378 0.00000 0.00000 0.00001 0.00001 2.12378 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 A9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 A10 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A13 1.76406 0.00000 0.00000 0.00001 0.00001 1.76407 A14 1.59517 0.00000 0.00000 -0.00005 -0.00005 1.59512 A15 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A16 1.80442 0.00000 0.00000 0.00001 0.00001 1.80442 A17 1.76410 0.00000 0.00000 -0.00003 -0.00003 1.76408 A18 1.59512 0.00000 0.00000 -0.00002 -0.00002 1.59511 A19 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A20 2.07436 0.00000 0.00000 0.00002 0.00002 2.07438 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.12374 0.00000 0.00000 0.00004 0.00004 2.12377 A23 2.04993 0.00000 0.00000 -0.00002 -0.00002 2.04990 A24 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04990 A25 1.80443 0.00000 0.00000 0.00000 0.00000 1.80443 A26 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A27 1.76403 0.00000 0.00000 0.00004 0.00004 1.76407 A28 2.07437 0.00000 0.00000 0.00001 0.00001 2.07437 A29 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A30 2.00165 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 -1.13012 0.00000 0.00000 -0.00001 -0.00001 -1.13013 D2 1.63810 0.00000 0.00000 -0.00006 -0.00006 1.63804 D3 -3.07201 0.00000 0.00000 0.00002 0.00002 -3.07198 D4 -0.30379 0.00000 0.00000 -0.00003 -0.00003 -0.30382 D5 0.60100 0.00000 0.00000 0.00001 0.00001 0.60102 D6 -2.91397 0.00000 0.00000 -0.00004 -0.00004 -2.91400 D7 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00003 D8 2.09659 0.00000 0.00000 0.00006 0.00006 2.09665 D9 -2.17080 0.00000 0.00000 0.00005 0.00005 -2.17074 D10 2.17063 0.00000 0.00000 0.00005 0.00005 2.17068 D11 -2.01588 0.00000 0.00000 0.00006 0.00006 -2.01582 D12 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00003 D13 -2.09678 0.00000 0.00000 0.00006 0.00006 -2.09672 D14 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D15 2.01569 0.00000 0.00000 0.00006 0.00006 2.01576 D16 1.13017 0.00000 0.00000 -0.00002 -0.00002 1.13016 D17 3.07196 0.00000 0.00000 0.00000 0.00000 3.07196 D18 -0.60102 0.00000 0.00000 0.00004 0.00004 -0.60098 D19 -1.63804 0.00000 0.00000 0.00003 0.00003 -1.63801 D20 0.30374 0.00000 0.00000 0.00005 0.00005 0.30380 D21 2.91395 0.00000 0.00000 0.00009 0.00009 2.91404 D22 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D23 2.17070 0.00000 0.00000 -0.00002 -0.00002 2.17068 D24 -2.09670 0.00000 0.00000 -0.00001 -0.00001 -2.09671 D25 -2.17073 0.00000 0.00000 0.00000 0.00000 -2.17073 D26 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D27 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577 D28 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09666 D29 -2.01579 0.00000 0.00000 -0.00003 -0.00003 -2.01582 D30 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D31 -1.13015 0.00000 0.00000 0.00002 0.00002 -1.13013 D32 1.63807 0.00000 0.00000 -0.00004 -0.00004 1.63803 D33 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07195 D34 -0.30378 0.00000 0.00000 -0.00001 -0.00001 -0.30379 D35 0.60098 0.00000 0.00000 0.00002 0.00002 0.60100 D36 -2.91398 0.00000 0.00000 -0.00004 -0.00004 -2.91402 D37 1.13022 0.00000 0.00000 -0.00006 -0.00006 1.13016 D38 -0.60095 0.00000 0.00000 -0.00005 -0.00005 -0.60100 D39 3.07199 0.00000 0.00000 -0.00002 -0.00002 3.07197 D40 -1.63801 0.00000 0.00000 0.00000 0.00000 -1.63800 D41 2.91401 0.00000 0.00000 0.00001 0.00001 2.91402 D42 0.30377 0.00000 0.00000 0.00004 0.00004 0.30381 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.978271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 3.3639 1.5481 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0742 1.0885 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5481 3.3639 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3856 60.9894 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6383 121.8691 113.0371 -DE/DX = 0.0 ! ! A3 A(2,1,11) 118.8542 121.6515 112.9146 -DE/DX = 0.0 ! ! A4 A(6,1,10) 101.0778 98.0288 112.9205 -DE/DX = 0.0 ! ! A5 A(6,1,11) 91.3925 112.0105 111.4175 -DE/DX = 0.0 ! ! A6 A(10,1,11) 114.6847 116.4788 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6834 125.2859 125.2857 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.4511 118.9809 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.4514 115.7285 118.981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3852 100.0 60.9892 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.6395 112.9146 121.6515 -DE/DX = 0.0 ! ! A12 A(2,3,8) 118.8532 113.037 121.869 -DE/DX = 0.0 ! ! A13 A(4,3,7) 101.0729 111.4175 112.0106 -DE/DX = 0.0 ! ! A14 A(4,3,8) 91.3966 112.9205 98.0287 -DE/DX = 0.0 ! ! A15 A(7,3,8) 114.6852 106.6559 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3854 100.0 60.9894 -DE/DX = 0.0 ! ! A17 A(3,4,9) 101.0756 111.4175 112.0105 -DE/DX = 0.0 ! ! A18 A(3,4,12) 91.3938 112.9205 98.0288 -DE/DX = 0.0 ! ! A19 A(5,4,9) 119.6401 112.9146 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,12) 118.8521 113.0371 121.8691 -DE/DX = 0.0 ! ! A21 A(9,4,12) 114.6856 106.6559 116.4788 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6812 125.2857 125.2859 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4522 115.7286 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4526 118.9809 115.7285 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.386 60.9892 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3951 112.0106 112.9205 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0716 98.0287 111.4175 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8524 121.6515 113.037 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6404 121.869 112.9146 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6862 116.4789 106.6559 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.751 -98.5798 -118.5882 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 93.8562 80.5973 60.6127 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -176.013 -179.5641 1.724 -DE/DX = 0.0 ! ! D4 D(10,1,2,13) -17.4058 -0.387 -179.075 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 34.4349 0.7188 122.9157 -DE/DX = 0.0 ! ! D6 D(11,1,2,13) -166.958 179.8959 -57.8833 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0049 -0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 120.1257 115.0265 120.3966 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.3775 -122.1059 -119.5944 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) 124.3679 122.1058 -120.3967 -DE/DX = 0.0 ! ! D11 D(10,1,6,15) -115.5015 -122.8677 -0.0001 -DE/DX = 0.0 ! ! D12 D(10,1,6,16) -0.0047 -0.0001 120.0089 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) -120.1366 -115.0266 119.5944 -DE/DX = 0.0 ! ! D14 D(11,1,6,15) -0.006 -0.0001 -120.009 -DE/DX = 0.0 ! ! D15 D(11,1,6,16) 115.4907 122.8675 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7542 118.588 98.5799 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 176.0104 -122.9158 -0.7186 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -34.436 -1.7243 179.5641 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) -93.853 -60.6128 -80.5972 -DE/DX = 0.0 ! ! D20 D(13,2,3,7) 17.4033 57.8833 -179.8958 -DE/DX = 0.0 ! ! D21 D(13,2,3,8) 166.9568 179.0749 0.3869 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0019 0.0 -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) 124.3719 119.5944 -115.0266 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -120.1318 -120.3967 122.1058 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -124.3738 -119.5944 115.0265 -DE/DX = 0.0 ! ! D26 D(7,3,4,9) 0.0 0.0 -0.0001 -DE/DX = 0.0 ! ! D27 D(7,3,4,12) 115.4963 120.0089 -122.8677 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 120.1299 120.3966 -122.1059 -DE/DX = 0.0 ! ! D29 D(8,3,4,9) -115.4963 -120.009 122.8675 -DE/DX = 0.0 ! ! D30 D(8,3,4,12) 0.0 -0.0001 -0.0001 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7529 -118.5882 -98.5798 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8546 60.6127 80.5973 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.0129 122.9157 0.7188 -DE/DX = 0.0 ! ! D34 D(9,4,5,14) -17.4054 -57.8833 179.8959 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 34.4337 1.724 -179.5641 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) -166.9587 -179.075 -0.387 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7566 98.5799 118.588 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.432 -0.7186 -1.7243 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 176.0121 179.5641 -122.9158 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8509 -80.5972 -60.6128 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 166.9605 -179.8958 179.0749 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 17.4046 0.3869 57.8833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875147 -2.116053 1.594841 2 6 0 0.597564 -0.784613 1.837002 3 6 0 0.667276 0.164826 0.835940 4 6 0 -0.882429 -0.426319 -0.516288 5 6 0 -1.415295 -1.552469 0.080593 6 6 0 -0.674469 -2.707187 0.242544 7 1 0 0.382710 1.179031 1.045108 8 1 0 1.412840 0.056896 0.070112 9 1 0 -1.465757 0.473910 -0.567815 10 1 0 0.748704 -2.836473 2.381193 11 1 0 1.633550 -2.365074 0.875942 12 1 0 -0.174747 -0.548700 -1.315172 13 1 0 -0.000453 -0.551612 2.701098 14 1 0 -2.270128 -1.417479 0.720599 15 1 0 0.046087 -2.970538 -0.509419 16 1 0 -1.099625 -3.541645 0.768147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412789 1.381456 0.000000 4 C 3.225080 2.802986 2.139990 0.000000 5 C 2.802980 2.779600 2.802990 1.381459 0.000000 6 C 2.139966 2.802972 3.225036 2.412765 1.381457 7 H 3.376726 2.128182 1.073937 2.572097 3.409429 8 H 2.708435 2.120074 1.074247 2.417772 3.254000 9 H 4.106680 3.409445 2.572137 1.073935 2.128190 10 H 1.073938 2.128172 3.376720 4.106682 3.409446 11 H 1.074245 2.120085 2.708446 3.468030 3.253976 12 H 3.468003 3.253970 2.417727 1.074248 2.120064 13 H 2.106646 1.076372 2.106647 3.338436 3.141742 14 H 3.338421 3.141740 3.338463 2.106655 1.076369 15 H 2.417725 3.253934 3.467907 2.708366 2.120064 16 H 2.572053 3.409417 4.106636 3.376715 2.128191 6 7 8 9 10 6 C 0.000000 7 H 4.106632 0.000000 8 H 3.467960 1.808583 0.000000 9 H 3.376714 2.552557 2.977780 0.000000 10 H 2.572150 4.247747 3.762148 4.955716 0.000000 11 H 2.417682 3.762167 2.562033 4.444094 1.808577 12 H 2.708370 2.977707 2.192303 1.808586 4.444073 13 H 3.338456 2.425746 3.047912 3.726205 2.425730 14 H 2.106659 3.726221 4.020096 2.425774 3.726186 15 H 1.074245 4.443962 3.371829 3.762088 2.977798 16 H 1.073935 4.955684 4.444010 4.247767 2.552548 11 12 13 14 15 11 H 0.000000 12 H 3.371962 0.000000 13 H 3.047918 4.020051 0.000000 14 H 4.020046 3.047912 3.134250 0.000000 15 H 2.192225 2.561895 4.020048 3.047916 0.000000 16 H 2.977613 3.762092 3.726228 2.425782 1.808588 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 1.070086 1.206315 0.178323 2 6 0 1.389800 -0.000120 -0.413896 3 6 0 1.069888 -1.206474 0.178377 4 6 0 -1.070103 -1.206304 0.178328 5 6 0 -1.389800 0.000122 -0.413919 6 6 0 -1.069880 1.206461 0.178383 7 1 0 1.276086 -2.123986 -0.340270 8 1 0 1.096039 -1.281067 1.249712 9 1 0 -1.276471 -2.123774 -0.340323 10 1 0 1.276483 2.123761 -0.340365 11 1 0 1.096226 1.280966 1.249653 12 1 0 -1.096264 -1.280893 1.249664 13 1 0 1.567134 -0.000156 -1.475559 14 1 0 -1.567116 0.000159 -1.475583 15 1 0 -1.095998 1.281002 1.249720 16 1 0 -1.276065 2.123994 -0.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349174 3.7587044 2.3801691 ********************************************************************** 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 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47396 1.61231 1.78589 Alpha virt. eigenvalues -- 1.84857 1.86658 1.97390 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342120 0.439225 -0.105802 -0.020008 -0.032993 0.081181 2 C 0.439225 5.281974 0.439231 -0.032992 -0.086029 -0.032995 3 C -0.105802 0.439231 5.342109 0.081177 -0.032993 -0.020010 4 C -0.020008 -0.032992 0.081177 5.342109 0.439229 -0.105810 5 C -0.032993 -0.086029 -0.032993 0.439229 5.281982 0.439227 6 C 0.081181 -0.032995 -0.020010 -0.105810 0.439227 5.342117 7 H 0.003247 -0.044226 0.392456 -0.009491 0.000417 0.000120 8 H 0.000909 -0.054303 0.395188 -0.016282 -0.000075 0.000332 9 H 0.000120 0.000417 -0.009490 0.392457 -0.044225 0.003247 10 H 0.392457 -0.044228 0.003247 0.000120 0.000417 -0.009490 11 H 0.395186 -0.054301 0.000909 0.000332 -0.000075 -0.016286 12 H 0.000332 -0.000075 -0.016283 0.395188 -0.054305 0.000909 13 H -0.043468 0.407756 -0.043467 0.000474 -0.000293 0.000474 14 H 0.000474 -0.000293 0.000474 -0.043465 0.407755 -0.043465 15 H -0.016285 -0.000075 0.000333 0.000909 -0.054305 0.395189 16 H -0.009493 0.000417 0.000120 0.003247 -0.044224 0.392456 7 8 9 10 11 12 1 C 0.003247 0.000909 0.000120 0.392457 0.395186 0.000332 2 C -0.044226 -0.054303 0.000417 -0.044228 -0.054301 -0.000075 3 C 0.392456 0.395188 -0.009490 0.003247 0.000909 -0.016283 4 C -0.009491 -0.016282 0.392457 0.000120 0.000332 0.395188 5 C 0.000417 -0.000075 -0.044225 0.000417 -0.000075 -0.054305 6 C 0.000120 0.000332 0.003247 -0.009490 -0.016286 0.000909 7 H 0.468341 -0.023486 -0.000081 -0.000059 -0.000029 0.000226 8 H -0.023486 0.477433 0.000226 -0.000029 0.001744 -0.001575 9 H -0.000081 0.000226 0.468338 -0.000001 -0.000004 -0.023486 10 H -0.000059 -0.000029 -0.000001 0.468344 -0.023487 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023487 0.477432 -0.000069 12 H 0.000226 -0.001575 -0.023486 -0.000004 -0.000069 0.477433 13 H -0.002370 0.002374 -0.000007 -0.002370 0.002374 -0.000006 14 H -0.000007 -0.000006 -0.002369 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000226 -0.001575 0.001745 16 H -0.000001 -0.000004 -0.000059 -0.000081 0.000226 -0.000029 13 14 15 16 1 C -0.043468 0.000474 -0.016285 -0.009493 2 C 0.407756 -0.000293 -0.000075 0.000417 3 C -0.043467 0.000474 0.000333 0.000120 4 C 0.000474 -0.043465 0.000909 0.003247 5 C -0.000293 0.407755 -0.054305 -0.044224 6 C 0.000474 -0.043465 0.395189 0.392456 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002374 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002369 -0.000029 -0.000059 10 H -0.002370 -0.000007 0.000226 -0.000081 11 H 0.002374 -0.000006 -0.001575 0.000226 12 H -0.000006 0.002374 0.001745 -0.000029 13 H 0.469744 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469737 0.002374 -0.002369 15 H -0.000006 0.002374 0.477432 -0.023485 16 H -0.000007 -0.002369 -0.023485 0.468334 Mulliken charges: 1 1 C -0.427203 2 C -0.219503 3 C -0.427199 4 C -0.427195 5 C -0.219509 6 C -0.427197 7 H 0.214946 8 H 0.217624 9 H 0.214946 10 H 0.214943 11 H 0.217628 12 H 0.217626 13 H 0.208757 14 H 0.208759 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010746 3 C 0.005372 4 C 0.005377 5 C -0.010750 6 C 0.005380 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7151 ZZ= -36.1433 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1785 ZZ= 2.7504 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= -0.0001 XXZ= -2.2487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1828 YYYY= -307.7758 ZZZZ= -89.1403 XXXY= 0.0063 XXXZ= -0.0003 YYYX= 0.0024 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -116.4717 XXZZ= -75.9975 YYZZ= -68.2319 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 2.288309447891D+02 E-N=-9.960073966773D+02 KE= 2.312134549571D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|AM2912|20-Jan-2015| 0||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity||boatTS_angle| |0,1|C,0.8751466781,-2.1160530915,1.594840819|C,0.5975642186,-0.784613 4298,1.8370017469|C,0.6672761388,0.1648260719,0.8359397492|C,-0.882429 3348,-0.4263186137,-0.5162878346|C,-1.4152948578,-1.5524692936,0.08059 29405|C,-0.6744689338,-2.7071871404,0.242543667|H,0.382710498,1.179031 1181,1.0451077915|H,1.4128402349,0.0568960033,0.0701121246|H,-1.465756 9321,0.4739097794,-0.5678149271|H,0.7487041179,-2.8364734806,2.3811931 089|H,1.633550149,-2.3650740574,0.8759417856|H,-0.1747465184,-0.548700 3946,-1.3151722016|H,-0.0004530755,-0.5516119478,2.701098081|H,-2.2701 279912,-1.4174793473,0.7205994434|H,0.0460871014,-2.9705383797,-0.5094 187848|H,-1.0996245133,-3.5416447162,0.7681471504||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6028025|RMSD=6.031e-009|RMSF=5.227e-006|Dipole =0.0426378,-0.0108074,-0.0441455|Quadrupole=-1.3366436,1.8368596,-0.50 02159,-1.3168428,-2.9440971,-1.2210737|PG=C01 [X(C6H10)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 19:22:28 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.chk" ------------ boatTS_angle ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8751466781,-2.1160530915,1.594840819 C,0,0.5975642186,-0.7846134298,1.8370017469 C,0,0.6672761388,0.1648260719,0.8359397492 C,0,-0.8824293348,-0.4263186137,-0.5162878346 C,0,-1.4152948578,-1.5524692936,0.0805929405 C,0,-0.6744689338,-2.7071871404,0.242543667 H,0,0.382710498,1.1790311181,1.0451077915 H,0,1.4128402349,0.0568960033,0.0701121246 H,0,-1.4657569321,0.4739097794,-0.5678149271 H,0,0.7487041179,-2.8364734806,2.3811931089 H,0,1.633550149,-2.3650740574,0.8759417856 H,0,-0.1747465184,-0.5487003946,-1.3151722016 H,0,-0.0004530755,-0.5516119478,2.701098081 H,0,-2.2701279912,-1.4174793473,0.7205994434 H,0,0.0460871014,-2.9705383797,-0.5094187848 H,0,-1.0996245133,-3.5416447162,0.7681471504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3856 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.6383 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 118.8542 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 101.0778 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 91.3925 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 114.6847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6834 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 117.4511 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 117.4514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.6395 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 118.8532 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 101.0729 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 91.3966 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 114.6852 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 101.0756 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 91.3938 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 119.6401 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 118.8521 calculate D2E/DX2 analytically ! ! A21 A(9,4,12) 114.6856 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6812 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4522 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4526 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.386 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3951 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0716 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8524 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6404 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.751 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 93.8562 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -176.013 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,13) -17.4058 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 34.4349 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,13) -166.958 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0049 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 120.1257 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -124.3775 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,5) 124.3679 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,15) -115.5015 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,16) -0.0047 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) -120.1366 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,15) -0.006 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,16) 115.4907 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7542 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 176.0104 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) -34.436 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,4) -93.853 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,7) 17.4033 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,8) 166.9568 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) 124.3719 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -120.1318 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) -124.3738 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,12) 115.4963 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 120.1299 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,9) -115.4963 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7529 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8546 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,6) -176.0129 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,14) -17.4054 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,6) 34.4337 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,14) -166.9587 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7566 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -34.432 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 176.0121 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8509 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 166.9605 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 17.4046 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 0.875147 -2.116053 1.594841 2 6 0 0.597564 -0.784613 1.837002 3 6 0 0.667276 0.164826 0.835940 4 6 0 -0.882429 -0.426319 -0.516288 5 6 0 -1.415295 -1.552469 0.080593 6 6 0 -0.674469 -2.707187 0.242544 7 1 0 0.382710 1.179031 1.045108 8 1 0 1.412840 0.056896 0.070112 9 1 0 -1.465757 0.473910 -0.567815 10 1 0 0.748704 -2.836473 2.381193 11 1 0 1.633550 -2.365074 0.875942 12 1 0 -0.174747 -0.548700 -1.315172 13 1 0 -0.000453 -0.551612 2.701098 14 1 0 -2.270128 -1.417479 0.720599 15 1 0 0.046087 -2.970538 -0.509419 16 1 0 -1.099625 -3.541645 0.768147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381458 0.000000 3 C 2.412789 1.381456 0.000000 4 C 3.225080 2.802986 2.139990 0.000000 5 C 2.802980 2.779600 2.802990 1.381459 0.000000 6 C 2.139966 2.802972 3.225036 2.412765 1.381457 7 H 3.376726 2.128182 1.073937 2.572097 3.409429 8 H 2.708435 2.120074 1.074247 2.417772 3.254000 9 H 4.106680 3.409445 2.572137 1.073935 2.128190 10 H 1.073938 2.128172 3.376720 4.106682 3.409446 11 H 1.074245 2.120085 2.708446 3.468030 3.253976 12 H 3.468003 3.253970 2.417727 1.074248 2.120064 13 H 2.106646 1.076372 2.106647 3.338436 3.141742 14 H 3.338421 3.141740 3.338463 2.106655 1.076369 15 H 2.417725 3.253934 3.467907 2.708366 2.120064 16 H 2.572053 3.409417 4.106636 3.376715 2.128191 6 7 8 9 10 6 C 0.000000 7 H 4.106632 0.000000 8 H 3.467960 1.808583 0.000000 9 H 3.376714 2.552557 2.977780 0.000000 10 H 2.572150 4.247747 3.762148 4.955716 0.000000 11 H 2.417682 3.762167 2.562033 4.444094 1.808577 12 H 2.708370 2.977707 2.192303 1.808586 4.444073 13 H 3.338456 2.425746 3.047912 3.726205 2.425730 14 H 2.106659 3.726221 4.020096 2.425774 3.726186 15 H 1.074245 4.443962 3.371829 3.762088 2.977798 16 H 1.073935 4.955684 4.444010 4.247767 2.552548 11 12 13 14 15 11 H 0.000000 12 H 3.371962 0.000000 13 H 3.047918 4.020051 0.000000 14 H 4.020046 3.047912 3.134250 0.000000 15 H 2.192225 2.561895 4.020048 3.047916 0.000000 16 H 2.977613 3.762092 3.726228 2.425782 1.808588 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 1.070086 1.206315 0.178323 2 6 0 1.389800 -0.000120 -0.413896 3 6 0 1.069888 -1.206474 0.178377 4 6 0 -1.070103 -1.206304 0.178328 5 6 0 -1.389800 0.000122 -0.413919 6 6 0 -1.069880 1.206461 0.178383 7 1 0 1.276086 -2.123986 -0.340270 8 1 0 1.096039 -1.281067 1.249712 9 1 0 -1.276471 -2.123774 -0.340323 10 1 0 1.276483 2.123761 -0.340365 11 1 0 1.096226 1.280966 1.249653 12 1 0 -1.096264 -1.280893 1.249664 13 1 0 1.567134 -0.000156 -1.475559 14 1 0 -1.567116 0.000159 -1.475583 15 1 0 -1.095998 1.281002 1.249720 16 1 0 -1.276065 2.123994 -0.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349174 3.7587044 2.3801691 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 228.8309447891 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: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\boat_ts_QST2angle.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) = -231.602802488 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+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= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-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= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.48D-14 3.77D-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 9.31D-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 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47396 1.61231 1.78589 Alpha virt. eigenvalues -- 1.84857 1.86658 1.97390 2.11065 2.63462 Alpha virt. eigenvalues -- 2.69570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342120 0.439225 -0.105802 -0.020008 -0.032993 0.081181 2 C 0.439225 5.281975 0.439231 -0.032992 -0.086029 -0.032995 3 C -0.105802 0.439231 5.342109 0.081177 -0.032993 -0.020010 4 C -0.020008 -0.032992 0.081177 5.342109 0.439229 -0.105810 5 C -0.032993 -0.086029 -0.032993 0.439229 5.281982 0.439227 6 C 0.081181 -0.032995 -0.020010 -0.105810 0.439227 5.342117 7 H 0.003247 -0.044226 0.392456 -0.009491 0.000417 0.000120 8 H 0.000909 -0.054303 0.395188 -0.016282 -0.000075 0.000332 9 H 0.000120 0.000417 -0.009490 0.392457 -0.044225 0.003247 10 H 0.392457 -0.044228 0.003247 0.000120 0.000417 -0.009490 11 H 0.395186 -0.054301 0.000909 0.000332 -0.000075 -0.016286 12 H 0.000332 -0.000075 -0.016283 0.395188 -0.054305 0.000909 13 H -0.043468 0.407756 -0.043467 0.000474 -0.000293 0.000474 14 H 0.000474 -0.000293 0.000474 -0.043465 0.407755 -0.043465 15 H -0.016285 -0.000075 0.000333 0.000909 -0.054305 0.395189 16 H -0.009493 0.000417 0.000120 0.003247 -0.044224 0.392456 7 8 9 10 11 12 1 C 0.003247 0.000909 0.000120 0.392457 0.395186 0.000332 2 C -0.044226 -0.054303 0.000417 -0.044228 -0.054301 -0.000075 3 C 0.392456 0.395188 -0.009490 0.003247 0.000909 -0.016283 4 C -0.009491 -0.016282 0.392457 0.000120 0.000332 0.395188 5 C 0.000417 -0.000075 -0.044225 0.000417 -0.000075 -0.054305 6 C 0.000120 0.000332 0.003247 -0.009490 -0.016286 0.000909 7 H 0.468341 -0.023486 -0.000081 -0.000059 -0.000029 0.000226 8 H -0.023486 0.477433 0.000226 -0.000029 0.001744 -0.001575 9 H -0.000081 0.000226 0.468338 -0.000001 -0.000004 -0.023486 10 H -0.000059 -0.000029 -0.000001 0.468344 -0.023487 -0.000004 11 H -0.000029 0.001744 -0.000004 -0.023487 0.477432 -0.000069 12 H 0.000226 -0.001575 -0.023486 -0.000004 -0.000069 0.477433 13 H -0.002370 0.002374 -0.000007 -0.002370 0.002374 -0.000006 14 H -0.000007 -0.000006 -0.002369 -0.000007 -0.000006 0.002374 15 H -0.000004 -0.000069 -0.000029 0.000226 -0.001575 0.001745 16 H -0.000001 -0.000004 -0.000059 -0.000081 0.000226 -0.000029 13 14 15 16 1 C -0.043468 0.000474 -0.016285 -0.009493 2 C 0.407756 -0.000293 -0.000075 0.000417 3 C -0.043467 0.000474 0.000333 0.000120 4 C 0.000474 -0.043465 0.000909 0.003247 5 C -0.000293 0.407755 -0.054305 -0.044224 6 C 0.000474 -0.043465 0.395189 0.392456 7 H -0.002370 -0.000007 -0.000004 -0.000001 8 H 0.002374 -0.000006 -0.000069 -0.000004 9 H -0.000007 -0.002369 -0.000029 -0.000059 10 H -0.002370 -0.000007 0.000226 -0.000081 11 H 0.002374 -0.000006 -0.001575 0.000226 12 H -0.000006 0.002374 0.001745 -0.000029 13 H 0.469744 0.000041 -0.000006 -0.000007 14 H 0.000041 0.469737 0.002374 -0.002369 15 H -0.000006 0.002374 0.477432 -0.023485 16 H -0.000007 -0.002369 -0.023485 0.468334 Mulliken charges: 1 1 C -0.427203 2 C -0.219503 3 C -0.427199 4 C -0.427194 5 C -0.219509 6 C -0.427197 7 H 0.214946 8 H 0.217624 9 H 0.214945 10 H 0.214943 11 H 0.217628 12 H 0.217626 13 H 0.208757 14 H 0.208759 15 H 0.217626 16 H 0.214950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010746 3 C 0.005372 4 C 0.005377 5 C -0.010750 6 C 0.005380 APT charges: 1 1 C 0.064398 2 C -0.168903 3 C 0.064391 4 C 0.064407 5 C -0.168914 6 C 0.064397 7 H 0.004927 8 H 0.003680 9 H 0.004924 10 H 0.004918 11 H 0.003683 12 H 0.003681 13 H 0.022895 14 H 0.022901 15 H 0.003682 16 H 0.004932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072999 2 C -0.146008 3 C 0.072998 4 C 0.073013 5 C -0.146013 6 C 0.073011 Electronic spatial extent (au): = 587.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7151 ZZ= -36.1433 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1785 ZZ= 2.7504 XY= 0.0009 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 1.4129 XYY= 0.0000 XXY= -0.0001 XXZ= -2.2487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4204 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1828 YYYY= -307.7758 ZZZZ= -89.1403 XXXY= 0.0063 XXXZ= -0.0003 YYYX= 0.0024 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -116.4717 XXZZ= -75.9975 YYZZ= -68.2319 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 2.288309447891D+02 E-N=-9.960073964482D+02 KE= 2.312134548781D+02 Exact polarizability: 63.748 0.002 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.002 74.158 0.000 0.000 47.595 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 --- -840.0125 -0.0002 0.0002 0.0007 1.4857 1.9582 Low frequencies --- 2.9367 155.3064 381.9838 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465098 1.1576211 0.3270346 Diagonal vibrational hyperpolarizability: -0.0044796 0.0018274 -0.5270301 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 -- -840.0125 155.3064 381.9838 Red. masses -- 8.4528 2.2249 5.3915 Frc consts -- 3.5142 0.0316 0.4635 IR Inten -- 1.6200 0.0000 0.0607 Raman Activ -- 27.0104 0.1941 42.0786 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 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 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 8 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 9 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 10 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 11 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 14 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 15 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2253 441.8809 459.2695 Red. masses -- 4.5464 2.1411 2.1542 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2176 0.0043 Raman Activ -- 21.0824 18.1780 1.7873 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 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 0.05 -0.05 2 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.04 -0.05 7 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.14 8 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.21 -0.06 9 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.13 10 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 11 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.18 0.21 -0.06 12 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.18 -0.20 -0.06 13 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.17 14 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.47 0.00 0.17 15 1 0.22 -0.17 -0.04 0.24 0.06 -0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.7908 494.2201 858.4614 Red. masses -- 1.7180 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7658 0.0414 0.1267 Raman Activ -- 0.6451 8.2020 5.1426 Depolar (P) -- 0.7491 0.1990 0.7301 Depolar (U) -- 0.8565 0.3320 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 2 6 0.03 0.00 -0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 5 6 0.03 0.00 0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 7 1 0.03 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.09 0.36 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 9 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 10 1 0.03 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 11 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 12 1 -0.09 -0.37 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 13 1 0.14 0.00 -0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 14 1 0.12 0.00 0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 15 1 -0.09 0.37 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4145 872.0662 886.0677 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8872 71.8266 7.4220 Raman Activ -- 1.1329 6.2458 0.6271 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 0.29 0.06 -0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.37 -0.12 0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 9 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 10 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 11 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 13 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 14 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 15 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 0.29 0.06 0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2443 1085.2429 1105.8198 Red. masses -- 1.2295 1.0423 1.8283 Frc consts -- 0.6975 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6481 Raman Activ -- 0.7789 3.8300 7.1501 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 0.01 0.02 0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 7 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 8 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 9 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 10 1 0.27 0.11 0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 11 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 13 1 0.00 -0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 14 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 15 1 -0.27 0.20 0.04 0.24 0.26 0.01 0.09 0.07 -0.01 16 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2958 1131.1201 1160.7017 Red. masses -- 1.0766 1.9132 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4675 0.1532 Raman Activ -- 0.0001 0.1135 19.2980 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 8 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 9 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 10 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 11 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 13 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 14 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 15 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 16 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5708 1188.2030 1198.1727 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5188 0.0000 0.0000 Raman Activ -- 2.9773 5.4169 6.9404 Depolar (P) -- 0.7500 0.1496 0.7500 Depolar (U) -- 0.8571 0.2602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 0.35 0.07 0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 8 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 9 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 10 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 11 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 12 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 15 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 0.03 0.05 0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4870 1396.5237 1403.1074 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3622 3.5411 2.1044 Raman Activ -- 3.2413 7.0421 2.6151 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 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 9 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 10 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 11 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 13 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6630 1423.5720 1583.0106 Red. masses -- 1.8757 1.3469 1.3352 Frc consts -- 2.2210 1.6082 1.9714 IR Inten -- 0.1060 0.0000 10.4168 Raman Activ -- 9.9351 8.8625 0.0173 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 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 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 8 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 9 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 10 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 11 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 15 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7624 1671.4486 1687.0743 Red. masses -- 1.1983 1.2690 1.5066 Frc consts -- 1.8069 2.0889 2.5265 IR Inten -- 0.0000 0.5775 0.0560 Raman Activ -- 9.3374 3.5419 23.4339 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 0.02 0.07 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.07 0.02 7 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.08 0.27 8 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.09 -0.34 -0.05 9 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.08 0.27 10 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.08 -0.27 11 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.09 -0.34 0.05 12 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.09 -0.34 -0.05 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 15 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.09 -0.34 0.05 16 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1654 1747.5425 3302.0139 Red. masses -- 1.2401 2.8541 1.0709 Frc consts -- 2.0797 5.1354 6.8794 IR Inten -- 8.4685 0.0000 0.3772 Raman Activ -- 10.5315 22.2196 20.5984 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 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 3 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 4 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 0.01 0.00 0.04 6 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.01 0.16 -0.33 0.01 0.00 0.20 0.05 -0.22 -0.13 8 1 -0.07 0.32 0.06 0.01 -0.30 -0.08 0.00 -0.01 0.19 9 1 -0.01 0.16 -0.33 0.01 0.00 -0.20 0.05 0.22 0.13 10 1 0.01 -0.16 -0.33 -0.01 0.00 -0.20 0.05 0.22 -0.13 11 1 -0.06 -0.32 0.06 -0.01 -0.30 0.08 0.00 0.01 0.19 12 1 0.07 0.32 0.06 0.01 0.30 0.08 0.00 0.01 -0.19 13 1 0.00 0.00 -0.04 0.00 0.38 0.00 -0.09 0.00 0.54 14 1 0.00 0.00 -0.04 0.00 -0.38 0.00 -0.09 0.00 -0.53 15 1 0.06 -0.32 0.06 -0.01 0.30 -0.08 0.00 -0.01 -0.19 16 1 -0.01 -0.16 -0.33 -0.01 0.00 0.20 0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.8428 3307.3140 3308.9602 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4459 31.1076 Raman Activ -- 26.9882 77.5803 2.1996 Depolar (P) -- 0.7500 0.7016 0.7500 Depolar (U) -- 0.8571 0.8247 0.8571 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 -0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 8 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 9 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 10 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 11 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 14 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 15 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 16 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 37 38 39 A A A Frequencies -- 3317.4752 3324.6120 3379.7635 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9318 7.5044 IR Inten -- 30.9415 1.1047 0.0000 Raman Activ -- 0.2719 361.9546 23.5035 Depolar (P) -- 0.7492 0.0785 0.7500 Depolar (U) -- 0.8566 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 8 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 9 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 10 1 0.06 0.29 -0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 11 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 40 41 42 A A A Frequencies -- 3383.8650 3396.8052 3403.6315 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5796 12.5542 40.1106 Raman Activ -- 36.0740 92.0639 97.7582 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 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 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 8 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 9 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 10 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 11 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 12 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.96562 480.14981 758.24075 X 1.00000 0.00004 0.00000 Y -0.00004 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53492 3.75870 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.4 (Joules/Mol) 95.30197 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.59 568.64 635.77 660.79 (Kelvin) 661.54 711.07 1235.13 1245.14 1254.71 1274.85 1411.79 1561.42 1591.03 1610.42 1627.43 1669.99 1672.68 1709.56 1723.90 1753.13 2009.28 2018.76 2039.70 2048.20 2277.60 2301.70 2404.84 2427.32 2427.45 2514.32 4750.86 4752.05 4758.48 4760.85 4773.10 4783.37 4862.72 4868.62 4887.24 4897.06 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257705D-56 -56.588877 -130.300705 Total V=0 0.185297D+14 13.267868 30.550396 Vib (Bot) 0.647090D-69 -69.189035 -159.313642 Vib (Bot) 1 0.130357D+01 0.115136 0.265109 Vib (Bot) 2 0.472676D+00 -0.325437 -0.749346 Vib (Bot) 3 0.452545D+00 -0.344339 -0.792869 Vib (Bot) 4 0.390630D+00 -0.408234 -0.939994 Vib (Bot) 5 0.370569D+00 -0.431131 -0.992717 Vib (Bot) 6 0.369989D+00 -0.431811 -0.994282 Vib (Bot) 7 0.334253D+00 -0.475925 -1.095859 Vib (V=0) 0.465275D+01 0.667710 1.537459 Vib (V=0) 1 0.189617D+01 0.277878 0.639839 Vib (V=0) 2 0.118806D+01 0.074837 0.172319 Vib (V=0) 3 0.117439D+01 0.069811 0.160746 Vib (V=0) 4 0.113450D+01 0.054805 0.126193 Vib (V=0) 5 0.112235D+01 0.050129 0.115426 Vib (V=0) 6 0.112201D+01 0.049995 0.115118 Vib (V=0) 7 0.110144D+01 0.041959 0.096614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134361 11.822303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001717 0.000008851 0.000005435 2 6 0.000010604 0.000000310 -0.000009397 3 6 -0.000002739 -0.000003110 0.000012056 4 6 -0.000006351 -0.000011042 0.000004514 5 6 0.000011989 -0.000000584 -0.000014034 6 6 -0.000009407 0.000007545 0.000007223 7 1 -0.000000290 -0.000001762 0.000001071 8 1 -0.000002545 -0.000002634 -0.000003143 9 1 0.000000695 0.000000053 0.000003200 10 1 -0.000003957 0.000000192 -0.000002836 11 1 0.000001729 0.000002488 -0.000001476 12 1 0.000001276 0.000000873 0.000000848 13 1 -0.000001691 -0.000001387 -0.000003929 14 1 0.000002743 0.000000205 0.000001960 15 1 0.000001523 -0.000000556 -0.000000720 16 1 -0.000001861 0.000000559 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014034 RMS 0.000005226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013566 RMS 0.000003091 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 --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13076 0.13196 Eigenvalues --- 0.14245 0.16302 0.22101 0.38560 0.38612 Eigenvalues --- 0.38964 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48017 Eigenvalues --- 0.48501 0.57774 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R5 R10 1 0.55521 -0.55520 0.14998 -0.14998 -0.14998 R1 D6 D21 D41 D36 1 0.14998 0.11744 0.11744 -0.11743 -0.11743 Angle between quadratic step and forces= 65.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R2 4.04395 0.00000 0.00000 0.00003 0.00003 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61057 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04400 0.00000 0.00000 -0.00001 -0.00001 4.04398 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61058 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R13 2.61058 -0.00001 0.00000 -0.00002 -0.00002 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A3 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A4 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A5 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A6 2.00163 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A10 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59517 0.00000 0.00000 -0.00005 -0.00005 1.59512 A15 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.76410 0.00000 0.00000 -0.00004 -0.00004 1.76406 A18 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A19 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A20 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.12374 0.00000 0.00000 0.00005 0.00005 2.12379 A23 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A24 2.04993 0.00000 0.00000 -0.00004 -0.00004 2.04989 A25 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A26 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A27 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A28 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A29 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D2 1.63810 0.00000 0.00000 -0.00009 -0.00009 1.63801 D3 -3.07201 0.00000 0.00000 0.00006 0.00006 -3.07194 D4 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D5 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D6 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 2.09659 0.00000 0.00000 0.00010 0.00010 2.09669 D9 -2.17080 0.00000 0.00000 0.00010 0.00010 -2.17070 D10 2.17063 0.00000 0.00000 0.00007 0.00007 2.17070 D11 -2.01588 0.00000 0.00000 0.00008 0.00008 -2.01580 D12 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D13 -2.09678 0.00000 0.00000 0.00009 0.00009 -2.09669 D14 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D15 2.01569 0.00000 0.00000 0.00010 0.00010 2.01580 D16 1.13017 0.00000 0.00000 -0.00003 -0.00003 1.13015 D17 3.07196 0.00000 0.00000 -0.00002 -0.00002 3.07194 D18 -0.60102 0.00000 0.00000 0.00003 0.00003 -0.60100 D19 -1.63804 0.00000 0.00000 0.00004 0.00004 -1.63801 D20 0.30374 0.00000 0.00000 0.00004 0.00004 0.30379 D21 2.91395 0.00000 0.00000 0.00009 0.00009 2.91404 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D24 -2.09670 0.00000 0.00000 0.00001 0.00001 -2.09669 D25 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.01579 0.00000 0.00000 0.00001 0.00001 2.01580 D28 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D29 -2.01579 0.00000 0.00000 -0.00001 -0.00001 -2.01580 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D32 1.63807 0.00000 0.00000 -0.00007 -0.00007 1.63801 D33 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07194 D34 -0.30378 0.00000 0.00000 -0.00001 -0.00001 -0.30379 D35 0.60098 0.00000 0.00000 0.00001 0.00001 0.60100 D36 -2.91398 0.00000 0.00000 -0.00006 -0.00006 -2.91404 D37 1.13022 0.00000 0.00000 -0.00007 -0.00007 1.13015 D38 -0.60095 0.00000 0.00000 -0.00004 -0.00004 -0.60100 D39 3.07199 0.00000 0.00000 -0.00005 -0.00005 3.07194 D40 -1.63801 0.00000 0.00000 0.00000 0.00000 -1.63801 D41 2.91401 0.00000 0.00000 0.00002 0.00002 2.91404 D42 0.30377 0.00000 0.00000 0.00002 0.00002 0.30379 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.356596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3856 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6383 -DE/DX = 0.0 ! ! A3 A(2,1,11) 118.8542 -DE/DX = 0.0 ! ! A4 A(6,1,10) 101.0778 -DE/DX = 0.0 ! ! A5 A(6,1,11) 91.3925 -DE/DX = 0.0 ! ! A6 A(10,1,11) 114.6847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6834 -DE/DX = 0.0 ! ! A8 A(1,2,13) 117.4511 -DE/DX = 0.0 ! ! A9 A(3,2,13) 117.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3852 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.6395 -DE/DX = 0.0 ! ! A12 A(2,3,8) 118.8532 -DE/DX = 0.0 ! ! A13 A(4,3,7) 101.0729 -DE/DX = 0.0 ! ! A14 A(4,3,8) 91.3966 -DE/DX = 0.0 ! ! A15 A(7,3,8) 114.6852 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3854 -DE/DX = 0.0 ! ! A17 A(3,4,9) 101.0756 -DE/DX = 0.0 ! ! A18 A(3,4,12) 91.3938 -DE/DX = 0.0 ! ! A19 A(5,4,9) 119.6401 -DE/DX = 0.0 ! ! A20 A(5,4,12) 118.8521 -DE/DX = 0.0 ! ! A21 A(9,4,12) 114.6856 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6812 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4522 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4526 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.386 -DE/DX = 0.0 ! ! A26 A(1,6,15) 91.3951 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.0716 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8524 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.6404 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.751 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 93.8562 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -176.013 -DE/DX = 0.0 ! ! D4 D(10,1,2,13) -17.4058 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 34.4349 -DE/DX = 0.0 ! ! D6 D(11,1,2,13) -166.958 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0049 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 120.1257 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -124.3775 -DE/DX = 0.0 ! ! D10 D(10,1,6,5) 124.3679 -DE/DX = 0.0 ! ! D11 D(10,1,6,15) -115.5015 -DE/DX = 0.0 ! ! D12 D(10,1,6,16) -0.0047 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) -120.1366 -DE/DX = 0.0 ! ! D14 D(11,1,6,15) -0.006 -DE/DX = 0.0 ! ! D15 D(11,1,6,16) 115.4907 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7542 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 176.0104 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -34.436 -DE/DX = 0.0 ! ! D19 D(13,2,3,4) -93.853 -DE/DX = 0.0 ! ! D20 D(13,2,3,7) 17.4033 -DE/DX = 0.0 ! ! D21 D(13,2,3,8) 166.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) 124.3719 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -120.1318 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) -124.3738 -DE/DX = 0.0 ! ! D26 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,12) 115.4963 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 120.1299 -DE/DX = 0.0 ! ! D29 D(8,3,4,9) -115.4963 -DE/DX = 0.0 ! ! D30 D(8,3,4,12) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7529 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8546 -DE/DX = 0.0 ! ! D33 D(9,4,5,6) -176.0129 -DE/DX = 0.0 ! ! D34 D(9,4,5,14) -17.4054 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 34.4337 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) -166.9587 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7566 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -34.432 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 176.0121 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8509 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 166.9605 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 17.4046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|20-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo atTS_angle||0,1|C,0.8751466781,-2.1160530915,1.594840819|C,0.597564218 6,-0.7846134298,1.8370017469|C,0.6672761388,0.1648260719,0.8359397492| C,-0.8824293348,-0.4263186137,-0.5162878346|C,-1.4152948578,-1.5524692 936,0.0805929405|C,-0.6744689338,-2.7071871404,0.242543667|H,0.3827104 98,1.1790311181,1.0451077915|H,1.4128402349,0.0568960033,0.0701121246| H,-1.4657569321,0.4739097794,-0.5678149271|H,0.7487041179,-2.836473480 6,2.3811931089|H,1.633550149,-2.3650740574,0.8759417856|H,-0.174746518 4,-0.5487003946,-1.3151722016|H,-0.0004530755,-0.5516119478,2.70109808 1|H,-2.2701279912,-1.4174793473,0.7205994434|H,0.0460871014,-2.9705383 797,-0.5094187848|H,-1.0996245133,-3.5416447162,0.7681471504||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=1.582e-009|RMSF=5.226e -006|ZeroPoint=0.1518734|Thermal=0.1575023|Dipole=0.0426376,-0.0108072 ,-0.0441458|DipoleDeriv=0.1407582,0.0157221,0.1114127,0.0057289,0.0219 125,-0.0204576,-0.1096473,-0.0912882,0.0305233,-0.3633164,-0.1717125,- 0.436241,-0.0890708,-0.0910853,-0.0332425,-0.187861,-0.0105914,-0.0523 082,0.1416076,0.0671011,0.090396,-0.0601513,0.0778365,0.0035542,-0.101 1087,0.0367506,-0.026271,0.0052374,-0.107903,-0.0729351,0.0149904,0.05 95986,0.0522145,0.1204964,0.0139799,0.1283862,-0.1082759,-0.072715,-0. 2086014,-0.1553647,-0.1157612,-0.0891516,-0.4569832,-0.1118026,-0.2827 057,-0.0110193,0.0349726,-0.1143493,0.0493728,0.0680231,-0.0179639,0.1 047731,0.0578721,0.1361875,0.0613496,-0.010816,0.0241534,0.0021328,-0. 1116601,-0.0301658,0.0238932,-0.0593791,0.0650919,-0.0103781,-0.032430 3,0.0818093,0.0332157,0.0131609,-0.0216,0.100385,-0.0048141,0.0082573, 0.0059738,0.111635,-0.0210309,0.0823771,-0.0262767,0.0410486,-0.013646 8,0.0515871,0.0350763,0.0535911,0.0389972,-0.0061628,0.026864,0.003124 8,0.0822622,-0.0034187,0.1117108,-0.0419619,-0.0190652,0.0671672,0.044 4496,0.0264619,0.0407194,0.0155376,0.1008555,0.0055907,-0.0106047,0.00 74815,0.0435015,0.0949392,0.0391545,0.0417921,-0.0173592,0.0495611,0.0 361131,-0.0382293,0.080785,0.0622579,0.1758476,0.0294803,0.0377395,-0. 0137386,0.0773277,-0.0227188,-0.0498389,-0.0357525,0.0220079,0.086805, 0.0547853,0.0490085,0.0131777,0.1853277,0.0221598,0.0554467,0.0136354, 0.0194208,0.1021883,-0.0011914,0.007209,0.0025689,0.0725857,-0.0577322 ,-0.009798,0.0373879,-0.0872065,0.0473194,-0.0587856,-0.0753417,0.0333 157,0.0374602,0.0225623,0.0527483|Polar=57.5456361,0.7357544,72.718533 4,6.7857811,-4.7658845,58.0553051|PolarDeriv=4.6321622,-2.6750986,4.38 77976,6.4432973,-0.7906228,0.7090664,0.696951,0.8553717,4.4887162,-0.7 636992,4.2558522,-3.3290104,5.0890731,-3.2072611,2.4961711,2.0763451,3 .7395574,0.1186251,2.0778077,0.7885276,-3.2756359,-0.0224565,3.6631959 ,4.0348264,0.4485094,-0.896519,-5.1411067,2.5874956,-5.593402,5.779684 3,-0.223065,1.8417522,2.2251734,3.7877371,3.1002432,0.4900278,3.008549 6,5.2955342,5.2683293,3.7132212,-1.9129679,1.1923042,1.8560011,4.34891 07,2.7591418,0.0006809,2.1476336,0.0889791,3.4242842,2.886549,-2.37814 64,0.4111679,-4.7622088,5.7088085,-1.9327817,-5.1025379,0.1584231,-0.4 671656,2.5276098,-6.7518949,1.1502558,-4.3988134,-3.0089521,0.4333943, 0.0501226,-0.300928,-1.4769141,0.0960598,-1.9578429,-5.9516326,3.75546 39,-5.5128949,-3.4739714,-2.3997024,-0.1146405,-3.8672908,-0.3085092,0 .7341254,-3.3328023,7.048965,3.2962747,-2.7959048,-0.053419,-1.0481541 ,-4.4458024,-3.168088,3.1935844,1.3734547,-2.1574381,-1.2213344,-3.493 6208,4.5605238,-3.1350871,-2.8010294,-4.3783702,-1.6392244,-0.7759986, -4.2945967,-4.6526539,-0.9184849,-3.2720072,0.4201619,-0.7851507,0.013 8616,-6.6069307,-4.7033341,-2.0051949,-0.6098141,-0.7379121,1.2085329, -1.4114142,-0.1850259,-0.1222583,-0.2883799,0.0668471,-0.0502345,9.932 0311,-0.2268233,1.4508947,0.2994079,-0.6349368,-0.4298166,1.3131345,-0 .0024749,2.1715639,0.5402391,4.5272606,0.7449181,0.4655968,-2.8762944, -0.3922185,0.6989459,-0.2050431,0.9505949,1.425574,-0.1941607,-0.64988 65,-0.4882699,-2.1838078,-1.3861376,-0.8833304,2.1729853,1.2976187,-3. 0004802,-3.1720603,3.2611529,-2.3415804,-0.9681999,0.818573,0.3968115, 1.8726179,-3.2409355,6.1476076,1.0659092,-1.9606523,1.2562987,-0.07265 35,0.6721828,-0.4151119,-0.5278312,1.557368,-0.6314191,-0.2477701,-1.1 508079,-0.3646135,0.584935,-0.0461942,-0.1772685,-0.7511109,0.9598123, -4.5935758,-0.5582525,3.4021608,-2.4355787,-0.4020491,-0.3706922,2.214 8446,0.5799429,-3.7909139,5.4214797,5.0703278,-1.9120189,0.553077,-2.0 700413,-0.0207701,0.4315634,-1.0251701,1.9997781,-2.0201627,-0.0179071 ,-0.3193037,-0.2125426,-2.4524452,1.2965968,-1.0894439,1.3853856,-1.43 34468,-1.1983556,1.6836336,0.8923609,0.2718645,-1.7788499,-0.8177036,3 .0267636,-0.054481,0.3816548,0.6949185,0.4318983,-1.6897652,-0.1787461 ,-0.2361354,0.4526136,-0.3922216,2.1467945,0.5690385,-6.0581341,-1.558 994,0.6472562,-0.0421377,2.3556807,-1.1375761,-3.411302,0.0066021,-0.5 134758,1.0320762,-0.3693339,1.4992205,1.0640919,0.242578,-0.4953425,0. 8272803,-1.7872042,1.4551591,6.6230737,-6.6813128,0.280058,-0.4819614, 2.1684722,0.186603,-0.4737421,0.8741113,-1.2862177,-0.0291939,-0.31450 98,0.5610532,0.2563137,3.760308,-0.1045363,-0.1764537,-2.6872934,0.291 038,1.8190481,2.1400974,-1.7699454,1.9107967,-1.1994878,1.6217602,1.29 51924,0.0838397,0.7204852,-2.8425374,0.7782925,-1.4200197,-0.7685285,- 0.3555086,0.8257108,-1.0349633,2.1570564,-2.0632531,-3.9683545,-1.8414 158,-2.6687535,-1.8488143,0.970235,1.1094491,0.2222128,-0.9111294,-2.5 8478,-7.4881577,0.8614056,1.591518,-0.4031794,0.7522254,1.0765478,2.66 42564,-0.4310991,-1.7245952,1.4794851|HyperPolar=-7.2082628,-0.585399, -24.4857043,18.8382189,-14.6392185,9.8911107,22.0641953,14.3286321,-13 .8547449,10.5487115|PG=C01 [X(C6H10)]|NImag=1||0.34546980,-0.18043579, 0.69984446,-0.27199570,-0.13220619,0.52872663,-0.10414703,0.08374835,0 .04070235,0.35578009,0.13247334,-0.32674212,0.02033589,-0.10610959,0.7 0971979,0.03374807,-0.07046360,-0.13945520,-0.21532116,-0.04384167,0.6 6119828,0.03002741,0.05341181,0.02054415,-0.07899280,-0.05739023,0.073 77235,0.32888377,-0.01434928,-0.05985912,0.01948805,-0.00924734,-0.251 65178,0.15856630,-0.09159379,0.74730908,0.03758253,0.07987453,0.063192 34,0.06505798,0.06761237,-0.23970387,-0.30650670,-0.09371436,0.4978504 0,-0.03530406,-0.06398092,-0.04945372,-0.02018581,0.08747584,-0.042186 31,0.04959085,-0.00862894,0.10190418,0.43780019,-0.03550628,-0.0613766 7,-0.04080139,-0.01057221,0.06966231,-0.03159463,0.05324241,-0.0290770 5,0.07841242,-0.15661926,0.68186276,-0.01005688,-0.02129992,-0.0130443 7,-0.01351665,0.03517247,-0.02439461,0.02762312,-0.00391051,0.02410477 ,-0.28388203,-0.17807246,0.45437769,-0.02054107,-0.01500463,-0.0170904 4,-0.01294374,0.00462424,-0.01394697,-0.00900236,-0.00362877,-0.002950 83,-0.15351719,-0.08701743,0.09069203,0.61277193,0.05710808,0.07849869 ,0.06761015,-0.00030563,-0.10445734,0.03042534,-0.07447365,0.00890632, -0.10583412,0.00287858,-0.24748892,0.15478414,-0.08964597,0.68487128,- 0.03005233,-0.02998577,-0.03287727,-0.02875066,0.02907190,-0.01928876, 0.01382002,-0.00789105,0.02517718,0.06373141,0.11167873,-0.16933718,-0 .23623200,-0.12297914,0.42905663,0.04700994,0.08589849,0.07894830,-0.0 0253135,-0.10566931,0.02158893,-0.04817249,0.01756508,-0.08441535,0.08 315550,0.05441946,0.01726938,-0.18017125,0.06198973,0.05427304,0.42753 738,-0.01236333,-0.03623871,-0.01236863,-0.00635374,0.01708231,-0.0087 3624,0.01920863,-0.00752586,0.02720749,-0.00854342,-0.06499751,0.00037 726,0.15246553,-0.31634724,0.02261641,-0.10317606,0.74685284,0.0438451 1,0.05998949,0.03384793,-0.00327106,-0.07515872,0.01053028,-0.03329225 ,0.01595963,-0.05403060,0.03221490,0.06626328,0.01519674,0.02907404,-0 .02033341,-0.07382389,-0.31015267,-0.10667408,0.39966321,0.00229991,-0 .00492103,-0.00167047,0.00097356,0.00722145,-0.00265079,-0.06821572,0. 07731508,0.03484226,-0.00587727,-0.01378700,-0.00467977,0.00040625,0.0 0645443,-0.00274251,0.00539961,-0.00233409,0.00446553,0.07035881,-0.00 030411,-0.00237539,0.00422294,0.00713184,-0.01615670,-0.01131898,0.085 58658,-0.33910648,-0.04883943,-0.00015432,-0.00388152,-0.00093304,0.00 021037,0.00147221,-0.00062051,0.00106821,-0.00036904,0.00105305,-0.090 94548,0.35938281,0.00220949,0.00113947,-0.00495076,-0.00827103,0.03577 196,0.01018259,0.03251537,-0.06348386,-0.07078772,-0.00222638,-0.00764 012,-0.00385121,0.00034906,0.00291513,-0.00104563,0.00222666,-0.001451 23,0.00167601,-0.02789822,0.05676881,0.07146335,-0.00624995,-0.0078316 1,-0.00747361,0.00269008,0.01440410,-0.00651740,-0.19193844,0.02421538 ,0.18039137,-0.02173850,-0.00804931,-0.00104197,0.00076016,0.00977414, -0.00352214,0.00753653,-0.00367393,0.00478687,-0.00357760,-0.00048358, 0.00491225,0.20583888,-0.00344915,-0.00259071,-0.00315454,-0.02025998, 0.01268787,0.01690835,0.03212283,-0.07311501,-0.01502750,-0.00844111,- 0.00413328,-0.00096305,-0.00038979,0.00474418,-0.00157117,0.00373567,- 0.00138814,0.00227385,0.02372694,0.00015163,-0.02379683,-0.02909411,0. 06510297,-0.00581803,-0.00765337,-0.00439163,0.02175096,0.00355174,-0. 02462027,0.16249594,-0.02113534,-0.20062704,-0.01509694,-0.00711332,-0 .00421535,-0.00021517,0.00770053,-0.00198506,0.00612351,-0.00259516,0. 00340123,0.00360026,0.00059043,-0.00287374,-0.17218417,0.02082971,0.23 260458,0.00148565,0.00319682,0.00150445,0.00022409,-0.00332420,0.00190 412,-0.00757956,0.00541560,-0.00456899,-0.14867760,0.15643244,0.005832 45,0.01469067,-0.02280117,0.00408337,-0.00263503,-0.00009020,0.0023789 9,0.00091610,-0.00039923,-0.00023961,-0.00019198,-0.00008281,-0.000323 16,0.15308305,0.00100172,0.00228518,0.00116843,0.00008930,-0.00227779, 0.00110717,-0.00432466,0.00210085,-0.00396308,0.14217670,-0.27563048,0 .01625536,0.02227463,-0.02382877,-0.00010348,-0.00519588,-0.00168127,0 .00314187,0.00019672,0.00118084,0.00015209,-0.00004713,0.00013916,0.00 026394,-0.15522030,0.29830783,0.00321557,0.00505515,0.00293551,0.00004 950,-0.00567132,0.00288661,-0.00872462,0.00720390,-0.00812900,0.010775 31,0.02404265,-0.05380769,-0.00996227,0.00436109,0.00413918,-0.0012863 5,0.00566421,-0.00071023,0.00095770,0.00008881,0.00072675,-0.00032294, -0.00014493,0.00006327,-0.00420963,-0.01781444,0.04981571,-0.05187440, -0.01018109,0.04169687,0.00321692,-0.00456081,-0.00264266,0.00124009,0 .00410139,-0.00381536,0.00467795,0.00533416,0.00194575,0.00160774,-0.0 0663482,0.00160366,-0.00760862,0.00722963,-0.01154909,0.00102971,0.000 42418,-0.00023446,0.00073142,0.00064330,-0.00046495,-0.00032997,-0.000 16442,-0.00046020,0.05081639,-0.01899395,-0.19880031,0.14863531,-0.005 27939,-0.02073530,0.03313624,0.00253874,-0.00495066,-0.00431219,0.0011 3841,0.00150395,0.00007738,0.00040296,-0.00160693,0.00049558,-0.002609 26,0.00120878,-0.00396237,-0.00006418,-0.00106586,0.00127112,0.0001252 9,0.00026995,-0.00008443,-0.00011389,-0.00006096,-0.00010119,0.0228406 9,0.21465134,0.04239871,0.16313181,-0.22743531,0.00054980,-0.01417557, 0.01251654,0.00148150,-0.00039287,-0.00131492,0.00179796,0.00236353,0. 00052358,0.00090126,-0.00282119,0.00083226,-0.00260222,0.00378337,-0.0 0720632,0.00007907,-0.00038633,0.00012147,0.00010769,-0.00009451,-0.00 000015,-0.00027554,-0.00009565,-0.00024511,-0.04106311,-0.16599859,0.2 3573512,-0.19775305,0.06900674,0.16753960,0.00094188,-0.01433396,0.007 78095,-0.00715345,0.00049497,-0.01037338,0.00671874,0.00708740,0.00131 158,0.00251014,-0.00990062,0.00299720,-0.02293802,0.00232288,-0.004464 99,0.00086116,0.00005713,0.00012904,0.00049393,0.00100715,0.00043927,- 0.00028611,-0.00027482,-0.00069227,0.00000385,0.00106998,0.00060183,0. 21086180,0.05169090,-0.07844271,-0.03571458,0.02955963,-0.00812326,-0. 02815118,-0.00228065,0.00189481,-0.00323629,0.00167409,0.00174216,0.00 008383,0.00072318,-0.00217705,0.00101756,-0.00605556,-0.00029604,-0.00 258185,-0.00069841,0.00013722,-0.00003443,-0.00036271,-0.00016050,0.00 125034,-0.00016439,-0.00006232,-0.00015889,-0.01780908,0.00769144,0.01 531787,-0.05747086,0.08267332,0.15715688,-0.03218459,-0.18948440,0.007 24641,-0.01226776,-0.00206021,-0.00719564,0.00170359,-0.00797440,0.005 97699,0.00550001,0.00109017,0.00106742,-0.00812923,0.00318600,-0.01676 399,0.00116793,-0.00685931,-0.00001215,-0.00010958,0.00000295,0.000955 62,0.00058557,0.00207255,-0.00019813,-0.00016142,-0.00044470,0.0179392 6,-0.00760862,-0.01399526,-0.16610365,0.05186644,0.21001613,0.00301531 ,0.00710840,0.00489035,0.00135890,-0.00902468,0.00352802,-0.00824498,- 0.00155176,-0.01882929,-0.17702722,0.03794237,0.15915661,-0.01052583,- 0.00849437,0.01731140,-0.00887916,0.00236240,-0.00821852,0.00008716,-0 .00039072,-0.00020313,0.00127728,-0.00060878,-0.00328623,-0.01005425,0 .00039861,0.01414368,-0.00055771,-0.00011058,-0.00019343,-0.00107757,- 0.00012959,-0.00100777,0.20447239,0.00069319,0.00222252,0.00116353,0.0 0035351,-0.00223098,0.00156764,-0.00219554,-0.00123535,-0.00679046,0.0 3700902,-0.06818399,-0.02382828,-0.02360429,0.00459883,0.02748063,-0.0 0321685,0.00176936,-0.00235995,-0.00000920,-0.00000453,-0.00012801,-0. 00027036,0.00080201,-0.00046757,0.01829870,-0.00063974,-0.02285556,-0. 00022908,-0.00007008,-0.00014700,-0.00020342,-0.00010855,-0.00009411,- 0.02641115,0.06734943,0.00311885,0.00717264,0.00431258,0.00056416,-0.0 0860580,0.00439125,-0.00432274,-0.00182495,-0.02060991,0.17400400,-0.0 0972886,-0.22046519,0.01080395,-0.01620595,-0.00331756,-0.00935162,0.0 0076866,-0.00612324,-0.00035408,-0.00014065,-0.00007191,0.00026660,0.0 0059241,0.00149542,-0.00295373,0.00101633,0.00439463,-0.00068554,-0.00 013667,-0.00016522,-0.00127526,-0.00010280,-0.00093214,-0.17328250,0.0 2320478,0.23172512,-0.00051689,-0.00120325,0.00741720,-0.14714197,0.04 072884,0.14310501,0.00288474,0.00376053,0.00034860,0.00028121,0.000551 33,0.00078942,0.00072242,0.00080682,0.00201722,0.00047518,-0.00001129, 0.00101330,-0.00357707,-0.00142186,-0.00263708,0.00557466,0.00163310,0 .00385696,-0.00006132,-0.00009353,-0.00000830,-0.00364112,-0.00127401, -0.00281117,0.00555382,0.00288140,0.00406639,0.00043194,0.00003143,-0. 00001412,0.13912604,0.02584541,-0.00677800,-0.03112416,0.03742278,-0.0 8360673,-0.04639103,-0.01774978,0.00763673,0.02352993,0.00082385,0.001 02417,0.00024593,0.00042438,-0.00046607,0.00077208,-0.00068458,0.00048 705,0.00002731,-0.00165316,0.00078021,-0.00135429,0.00190917,-0.001999 32,0.00529198,-0.00007729,-0.00008415,-0.00007924,-0.00111404,0.000971 66,-0.00004450,0.00121366,-0.00556081,-0.00038158,-0.00000351,-0.00013 663,-0.00028514,-0.04617377,0.08762947,0.00490097,-0.00008615,-0.00224 428,0.13317145,-0.04729602,-0.25021070,0.01950755,-0.00599163,-0.02005 892,0.00001020,0.00039974,0.00069563,0.00086885,0.00066762,0.00100628, 0.00058681,-0.00023647,0.00103975,-0.00278427,-0.00021364,-0.00005740, 0.00152295,0.00421855,-0.00023666,-0.00019021,0.00001184,-0.00019008,- 0.00287912,-0.00120476,-0.00018443,0.00221854,0.00031066,0.00334558,0. 00019187,0.00004080,0.00021146,-0.15625452,0.04965375,0.26735240,0.000 93120,0.00048644,0.00005037,0.00145003,0.00047095,0.00080973,0.0010463 0,-0.00026889,0.00044739,-0.00853492,0.00314270,0.01098153,-0.24373954 ,0.03122536,0.14103443,-0.01336232,0.00339612,0.01539998,-0.00020969,- 0.00013194,-0.00015841,0.00007523,0.00011899,0.00015727,-0.00080795,-0 .00164646,-0.00293473,-0.00021396,-0.00001260,-0.00019606,0.00014796,0 .00002552,0.00020343,0.00328676,-0.00095962,0.00289923,-0.00044634,-0. 00032194,-0.00080199,0.25888368,0.00052950,0.00107365,0.00056769,0.000 85308,-0.00053636,0.00044342,0.00008914,0.00031965,-0.00078022,-0.0262 3049,0.00582771,0.02398833,0.03453052,-0.07427028,-0.01754138,0.027232 39,-0.00262094,-0.02259230,0.00001165,-0.00004328,-0.00000949,0.000352 35,0.00008444,0.00020950,-0.00050422,0.00072973,-0.00138745,-0.0000561 6,-0.00010022,-0.00001354,-0.00034118,-0.00003139,0.00008378,-0.001183 01,-0.00383535,0.00299000,-0.00030263,0.00005963,-0.00021294,-0.038491 04,0.07605177,0.00075247,0.00010918,-0.00000318,0.00195815,0.00054801, 0.00034911,0.00095100,-0.00021185,0.00063548,0.01406714,-0.00480372,-0 .00682941,0.15096865,-0.01663549,-0.16295692,-0.00432858,0.00468240,0. 00644648,-0.00004640,0.00008257,-0.00008261,-0.00013544,0.00011109,0.0 0034700,-0.00318550,-0.00148445,-0.00277586,-0.00000746,-0.00007826,-0 .00002142,0.00009564,0.00014574,0.00039023,0.00520976,0.00412396,0.003 88708,-0.00074405,-0.00020763,-0.00026219,-0.16600127,0.01276569,0.159 17649,-0.00738337,-0.01108098,-0.01539349,-0.00027502,0.00921682,-0.00 249750,0.00374809,-0.00217850,0.00781827,-0.00777197,-0.00829901,-0.00 453044,-0.01685703,0.01580315,0.01421185,-0.17974357,0.04796227,0.1578 2476,-0.00054860,-0.00012284,-0.00020223,-0.00098099,-0.00062647,-0.00 079560,-0.00003357,-0.00006514,-0.00024154,0.00005184,0.00018508,-0.00 040502,0.00128440,-0.00142882,-0.00308735,0.00245855,0.00070440,0.0003 8411,0.00041330,0.00018783,0.00011826,0.00225944,0.00533977,0.00316732 ,0.21054347,-0.00167102,-0.00600077,-0.00810201,-0.00061828,0.00500957 ,-0.00132260,0.00223925,-0.00114478,0.00404809,-0.00432903,-0.00215170 ,-0.00258944,0.02168864,0.00296248,-0.02664358,0.05830293,-0.08654022, -0.03961198,-0.00031987,-0.00002544,-0.00002024,-0.00072679,-0.0005118 1,-0.00047305,0.00006753,0.00051305,0.00079039,-0.00021123,0.00009712, -0.00005543,0.00047034,0.00082184,0.00032260,0.00019201,-0.00035038,0. 00105937,0.00001971,0.00012956,0.00006095,0.00372542,-0.00318547,0.002 50536,-0.06024091,0.08057689,-0.00354552,-0.01066404,-0.01670518,-0.00 091153,0.00872483,-0.00121515,0.00358870,-0.00250767,0.00694580,-0.008 23069,-0.00615824,-0.00330760,-0.00701578,0.01451259,0.00465086,0.1712 5401,-0.05113351,-0.19940134,-0.00065844,-0.00011700,-0.00021886,-0.00 105152,-0.00051209,-0.00062519,0.00017207,0.00015196,0.00052183,-0.000 29909,-0.00004691,-0.00013878,0.00008486,-0.00012439,0.00146813,0.0006 9088,-0.00043347,0.00029791,-0.00007624,0.00035037,-0.00003616,0.00129 649,0.00325803,0.00426460,-0.16487457,0.04998980,0.21243309,-0.0064694 0,-0.00821773,-0.00021621,-0.00041785,0.00379719,-0.00047440,0.0018785 6,-0.00142075,0.00306734,-0.00358990,0.00169823,0.00210589,0.01382869, 0.02621594,-0.01378396,-0.10507236,-0.09840139,0.07994508,-0.00032633, -0.00012424,-0.00027132,-0.00030073,-0.00003578,-0.00023991,0.00025777 ,0.00089467,-0.00029891,0.00084985,0.00015669,-0.00037127,-0.00016951, -0.00015465,-0.00024372,-0.00002157,0.00000927,0.00019870,-0.00007859, -0.00004899,-0.00018731,-0.00076589,-0.00182966,-0.00272143,-0.0071649 7,-0.01858871,0.00957638,0.10756224,-0.00226924,-0.00472000,0.00027952 ,-0.00041232,0.00235652,-0.00033452,0.00156892,-0.00050135,0.00181281, 0.00375101,-0.00470193,0.00061200,-0.01805357,-0.01541139,0.01420319,- 0.08360449,-0.24939540,0.12456617,-0.00019384,-0.00007667,-0.00010011, -0.00024090,-0.00008346,-0.00016594,-0.00063340,-0.00099115,0.00100684 ,0.00038739,0.00099607,-0.00037141,-0.00020539,0.00000184,-0.00029304, -0.00009563,0.00005341,0.00022662,0.00006720,-0.00008676,-0.00012230,- 0.00075903,0.00047672,-0.00165262,0.00464336,0.00980006,-0.00529027,0. 09604991,0.26228348,-0.00746019,-0.01192866,-0.00242342,-0.00100868,0. 00622769,-0.00110590,0.00374228,-0.00185738,0.00533041,-0.00340601,-0. 00274762,0.00326401,0.00268821,0.00996195,-0.00341613,0.07663013,0.116 92759,-0.12364670,-0.00044772,-0.00012746,-0.00023328,-0.00069417,-0.0 0025491,-0.00040897,0.00026906,0.00035352,0.00081917,0.00091551,-0.000 08165,0.00097795,-0.00028896,0.00011198,0.00017868,-0.00010170,-0.0004 7693,0.00096972,-0.00006861,-0.00000379,-0.00017027,-0.00318739,-0.001 76913,-0.00256489,0.00850319,0.02004175,-0.00893395,-0.07608494,-0.134 37695,0.13136354||0.00000172,-0.00000885,-0.00000543,-0.00001060,-0.00 000031,0.00000940,0.00000274,0.00000311,-0.00001206,0.00000635,0.00001 104,-0.00000451,-0.00001199,0.00000058,0.00001403,0.00000941,-0.000007 54,-0.00000722,0.00000029,0.00000176,-0.00000107,0.00000255,0.00000263 ,0.00000314,-0.00000069,-0.00000005,-0.00000320,0.00000396,-0.00000019 ,0.00000284,-0.00000173,-0.00000249,0.00000148,-0.00000128,-0.00000087 ,-0.00000085,0.00000169,0.00000139,0.00000393,-0.00000274,-0.00000020, -0.00000196,-0.00000152,0.00000056,0.00000072,0.00000186,-0.00000056,0 .00000077|||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 19:22:32 2015.