Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatT S.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23704 -2.07643 1.7786 C -0.33087 -1.12528 1.55994 C -0.5153 0.03963 0.61577 C 0.58216 -0.29362 -0.44359 C 1.13536 -1.57045 0.14454 C 1.04678 -2.77035 -0.42655 H -1.05034 -2.90361 2.45591 H 0.63327 -1.17119 2.06565 H 1.61618 -1.46943 1.11717 H 0.57207 -2.90542 -1.39479 H 1.44669 -3.66236 0.04485 H -2.20718 -2.06064 1.28904 H -0.32154 1.01061 1.09046 H -1.51971 0.07642 0.17654 H 0.16187 -0.43446 -1.44693 H 1.32839 0.50973 -0.50273 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5933 -0.297 -0.45434 C 1.1465 -1.57383 0.13378 C 1.05792 -2.77373 -0.4373 C -1.2259 -2.07981 1.76784 C -0.31973 -1.12866 1.54918 C -0.50415 0.03625 0.60501 H 1.33954 0.50634 -0.51348 H 1.62732 -1.47282 1.10642 H 0.64441 -1.17458 2.0549 H -1.50857 0.07303 0.16579 H -0.3104 1.00723 1.0797 H 0.17301 -0.43784 -1.45768 H 1.45783 -3.66574 0.0341 H 0.58321 -2.90881 -1.40555 H -2.19604 -2.06402 1.27829 H -1.0392 -2.90699 2.44516 Iteration 1 RMS(Cart)= 0.08728884 RMS(Int)= 0.90735998 Iteration 2 RMS(Cart)= 0.05112422 RMS(Int)= 0.90323637 Iteration 3 RMS(Cart)= 0.04727250 RMS(Int)= 0.90252294 Iteration 4 RMS(Cart)= 0.04166796 RMS(Int)= 0.90428428 Iteration 5 RMS(Cart)= 0.03722606 RMS(Int)= 0.90773408 Iteration 6 RMS(Cart)= 0.03399872 RMS(Int)= 0.91173853 Iteration 7 RMS(Cart)= 0.03233621 RMS(Int)= 0.91470487 Iteration 8 RMS(Cart)= 0.00288078 RMS(Int)= 0.91612020 Iteration 9 RMS(Cart)= 0.00139531 RMS(Int)= 0.91666324 Iteration 10 RMS(Cart)= 0.00064967 RMS(Int)= 0.91687697 Iteration 11 RMS(Cart)= 0.00034626 RMS(Int)= 0.91696598 Iteration 12 RMS(Cart)= 0.00020311 RMS(Int)= 0.91700597 Iteration 13 RMS(Cart)= 0.00012503 RMS(Int)= 0.91702552 Iteration 14 RMS(Cart)= 0.00007851 RMS(Int)= 0.91703587 Iteration 15 RMS(Cart)= 0.00004968 RMS(Int)= 0.91704171 Iteration 16 RMS(Cart)= 0.00003152 RMS(Int)= 0.91704516 Iteration 17 RMS(Cart)= 0.00002003 RMS(Int)= 0.91704727 Iteration 18 RMS(Cart)= 0.00001273 RMS(Int)= 0.91704857 Iteration 19 RMS(Cart)= 0.00000810 RMS(Int)= 0.91704939 Iteration 20 RMS(Cart)= 0.00000515 RMS(Int)= 0.91704991 Iteration 21 RMS(Cart)= 0.00000327 RMS(Int)= 0.91705023 Iteration 22 RMS(Cart)= 0.00000208 RMS(Int)= 0.91705044 Iteration 23 RMS(Cart)= 0.00000132 RMS(Int)= 0.91705057 Iteration 24 RMS(Cart)= 0.00000084 RMS(Int)= 0.91705065 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.91705071 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.91705074 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.91705076 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.91705078 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.91705079 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.91705079 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91705079 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91705080 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91705080 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5167 2.6806 0.1691 0.1639 0.9695 2 6.1409 4.5813 -1.5952 -1.5596 0.9777 3 2.0509 2.0630 0.0121 0.0121 1.0000 4 2.0537 2.0633 0.0096 0.0096 5 2.8550 2.6905 -0.1691 -0.1644 0.9724 6 2.0592 2.0592 0.0000 0.0000 7 2.9505 4.5100 1.5952 1.5596 0.9777 8 2.0750 2.0629 -0.0121 -0.0121 1.0000 9 2.0728 2.0633 -0.0095 -0.0095 10 2.8548 2.6904 -0.1691 -0.1644 0.9725 11 2.0728 2.0633 -0.0096 -0.0096 12 2.0750 2.0630 -0.0121 -0.0121 1.0000 13 2.5168 2.6807 0.1691 0.1640 0.9696 14 2.0592 2.0592 0.0000 0.0000 15 2.0537 2.0633 0.0095 0.0095 16 2.0509 2.0629 0.0121 0.0121 1.0000 17 1.1184 1.4258 0.3135 0.3074 0.9805 18 2.1291 2.1174 -0.0786 -0.0117 0.1484 19 2.1212 2.0936 -0.0760 -0.0276 0.3630 20 1.7111 1.7279 0.1130 0.0168 0.1489 21 1.9016 1.8342 0.0288 -0.0674 -2.3413 22 2.0328 2.0304 -0.0760 -0.0025 0.0326 23 2.1776 2.1785 0.0000 0.0010 24 2.0895 2.0548 -0.0367 -0.0347 0.9455 25 2.0159 2.0498 0.0367 0.0339 0.9227 26 1.7453 1.4400 -0.3132 -0.3054 0.9750 27 1.9716 2.0886 0.0788 0.1170 1.4859 28 1.9691 2.0652 0.0760 0.0961 1.2632 29 1.9370 1.8970 -0.1130 -0.0400 0.3540 30 1.9596 2.0125 -0.0294 0.0528 -1.7988 31 1.8808 1.9105 0.0760 0.0297 0.3904 32 1.7453 1.4397 -0.3135 -0.3057 0.9751 33 1.9592 2.0126 -0.0288 0.0534 -1.8549 34 1.9370 1.8970 -0.1130 -0.0400 0.3538 35 1.9691 2.0651 0.0760 0.0960 1.2618 36 1.9719 2.0888 0.0786 0.1169 1.4877 37 1.8808 1.9104 0.0760 0.0296 0.3892 38 2.1775 2.1785 0.0000 0.0010 39 2.0161 2.0499 0.0367 0.0339 0.9227 40 2.0893 2.0546 -0.0367 -0.0347 0.9457 41 1.1190 1.4261 0.3132 0.3071 0.9806 42 1.9009 1.8340 0.0294 -0.0669 -2.2771 43 1.7110 1.7278 0.1130 0.0169 0.1491 44 2.1212 2.0938 -0.0760 -0.0275 0.3612 45 2.1291 2.1172 -0.0788 -0.0119 0.1507 46 2.0328 2.0304 -0.0760 -0.0024 0.0321 47 1.6733 1.8360 0.1639 0.1627 0.9929 48 -1.4434 -1.2906 0.1635 0.1529 0.9350 49 3.1236 -2.7800 -2.6729 -5.9036 2.2086 50 0.0068 0.3766 0.4682 0.3698 0.7897 51 -0.0233 0.0440 -0.0301 0.0672 -2.2342 52 -3.1400 -3.0827 3.1111 0.0574 0.0184 53 0.0001 0.0000 0.0000 -0.0001 54 -2.0356 -2.0754 -0.0282 -0.0398 1.4118 55 2.1250 2.1044 -0.0200 -0.0206 1.0329 56 -2.1249 -2.1045 0.0197 0.0203 1.0330 57 2.1227 2.1033 -0.0085 -0.0194 58 0.0000 -0.0002 -0.0002 -0.0002 59 2.0354 2.0752 0.0282 0.0398 1.4122 60 -0.0003 -0.0002 0.0000 0.0001 61 -2.1229 -2.1036 0.0083 0.0192 62 -2.0021 -1.8433 0.1646 0.1588 0.9647 63 2.2215 2.5676 -2.6724 0.3461 -0.1295 64 0.0829 0.1597 -0.0299 0.0768 -2.5690 65 1.1156 1.2834 0.1641 0.1678 1.0225 66 -0.9440 -0.5890 0.4686 0.3550 0.7576 67 -3.0825 -2.9968 3.1112 0.0857 0.0276 68 0.0000 0.0000 0.0000 0.0000 69 2.0918 2.0567 -0.0282 -0.0351 1.2452 70 -2.0855 -2.0745 -0.0197 0.0110 -0.5588 71 2.0851 2.0743 0.0200 -0.0107 -0.5363 72 -2.1064 -2.1522 -0.0083 -0.0458 73 -0.0004 -0.0001 0.0002 0.0003 74 -2.0920 -2.0569 0.0282 0.0351 1.2443 75 -0.0002 -0.0002 0.0000 0.0000 76 2.1057 2.1518 0.0085 0.0461 77 2.0011 1.8430 -0.1639 -0.1581 0.9644 78 -1.1165 -1.2836 -0.1635 -0.1672 1.0225 79 -0.0834 -0.1600 0.0301 -0.0765 -2.5437 80 3.0822 2.9965 -3.1111 -0.0856 0.0275 81 -2.2223 -2.5679 2.6729 -0.3456 -0.1293 82 0.9433 0.5886 -0.4682 -0.3547 0.7575 83 -1.6728 -1.8363 -0.1646 -0.1634 0.9927 84 0.0232 -0.0442 0.0299 -0.0674 -2.2540 85 -3.1234 2.7796 2.6724 5.9030 2.2088 86 1.4438 1.2904 -0.1641 -0.1534 0.9349 87 3.1398 3.0824 -3.1112 -0.0574 0.0184 88 -0.0067 -0.3769 -0.4686 -0.3702 0.7899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4185 1.3318 1.5107 estimate D2E/DX2 ! ! R2 R(1,6) 2.4243 3.2496 1.5613 estimate D2E/DX2 ! ! R3 R(1,7) 1.0917 1.0853 1.0981 estimate D2E/DX2 ! ! R4 R(1,12) 1.0918 1.0868 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.4238 1.5108 1.3318 estimate D2E/DX2 ! ! R6 R(2,8) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R7 R(3,4) 2.3866 1.5613 3.2496 estimate D2E/DX2 ! ! R8 R(3,13) 1.0917 1.098 1.0853 estimate D2E/DX2 ! ! R9 R(3,14) 1.0918 1.0969 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4237 1.5107 1.3318 estimate D2E/DX2 ! ! R11 R(4,15) 1.0918 1.0969 1.0868 estimate D2E/DX2 ! ! R12 R(4,16) 1.0917 1.0981 1.0853 estimate D2E/DX2 ! ! R13 R(5,6) 1.4186 1.3318 1.5108 estimate D2E/DX2 ! ! R14 R(5,9) 1.0897 1.0897 1.0897 estimate D2E/DX2 ! ! R15 R(6,10) 1.0918 1.0868 1.0969 estimate D2E/DX2 ! ! R16 R(6,11) 1.0917 1.0853 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6907 64.0808 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.3206 121.9891 112.9828 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.9559 121.5376 112.8235 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.0021 98.0387 110.9821 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.0891 108.953 112.2538 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.3308 116.4727 107.7627 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8217 124.7666 124.7628 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.7304 119.7184 115.5133 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4427 115.5011 119.7098 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5043 100.0 64.1116 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.668 112.9626 121.9882 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.3272 112.8234 121.5378 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.6878 110.9797 98.0328 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.3072 112.2793 108.9129 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.4614 107.7604 116.4735 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4872 100.0 64.0808 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.3151 112.2538 108.953 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.6921 110.9821 98.0387 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3211 112.8235 121.5376 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6822 112.9828 121.9891 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.4578 107.7627 116.4727 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8216 124.7628 124.7666 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4534 115.5133 119.7184 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.7198 119.7098 115.5011 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7076 64.1116 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.08 108.9129 112.2793 estimate D2E/DX2 ! ! A27 A(1,6,11) 98.9983 98.0328 110.9797 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.964 121.5378 112.8234 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.3079 121.9882 112.9626 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.3338 116.4735 107.7604 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.1969 95.8738 114.6539 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.9448 -82.7034 -63.9691 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.2808 178.9684 -127.3291 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.5776 0.3911 54.0479 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5188 -1.3327 -4.7803 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.6229 -179.9099 176.5967 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0011 0.0049 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.9106 -116.6298 -119.8608 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.5711 121.7527 119.4648 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.5798 -121.7451 -119.489 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.5084 121.6202 120.6501 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0098 0.0027 -0.0242 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.9005 116.6203 119.8497 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0112 -0.0145 -0.0111 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.5295 -121.632 -120.6855 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6124 -114.7123 -95.8472 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 147.1114 127.282 -178.9557 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.1517 4.7518 1.3264 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.5316 63.9188 82.7219 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.7446 -54.087 -0.3865 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.7044 -176.6171 179.8956 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0012 0.0 0.0049 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.8392 119.8497 116.6203 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.8587 -119.489 -121.7451 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.8513 119.4648 121.7527 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.3107 -120.6855 -121.632 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0086 -0.0242 0.0027 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.8507 -119.8608 -116.6298 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0128 -0.0111 -0.0145 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2893 120.6501 121.6202 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.5981 114.6539 95.8738 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.5471 -63.9691 -82.7034 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1652 -4.7803 -1.3327 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.6896 176.5967 -179.9099 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -147.1297 -127.3291 178.9684 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.7251 54.0479 0.3911 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2109 -95.8472 -114.7123 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.534 1.3264 4.7518 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.26 -178.9557 127.282 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 73.9323 82.7219 63.9188 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.6092 179.8956 -176.6171 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.5968 -0.3865 -54.087 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 -1.000353 -2.272983 1.477527 2 6 0 -0.305645 -1.036556 1.505843 3 6 0 -0.772613 0.172072 0.915677 4 6 0 0.904692 -0.337453 -0.703867 5 6 0 1.110252 -1.466592 0.138571 6 6 0 0.703312 -2.790585 -0.167757 7 1 0 -0.784662 -3.061784 2.200722 8 1 0 0.663177 -1.010599 2.003968 9 1 0 1.605034 -1.296753 1.094481 10 1 0 0.155270 -2.993016 -1.090120 11 1 0 1.159146 -3.652196 0.323727 12 1 0 -1.947710 -2.353878 0.940809 13 1 0 -0.530254 1.129419 1.380933 14 1 0 -1.795481 0.201258 0.534924 15 1 0 0.537967 -0.507793 -1.718062 16 1 0 1.638668 0.470587 -0.713496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418510 0.000000 3 C 2.519094 1.423775 0.000000 4 C 3.483382 2.614666 2.386606 0.000000 5 C 2.626352 2.014729 2.614248 1.423696 0.000000 6 C 2.424324 2.625938 3.482746 2.519092 1.418589 7 H 1.091670 2.194052 3.479844 4.325799 3.223012 8 H 2.153621 1.089687 2.155128 2.800682 1.971677 9 H 2.808521 1.971704 2.800467 2.155177 1.089687 10 H 2.906325 3.283170 3.860306 2.786187 2.179826 11 H 2.810146 3.222513 4.325173 3.479686 2.193978 12 H 1.091831 2.179673 2.786020 3.860975 3.283595 13 H 3.436082 2.181169 1.091657 2.925264 3.312702 14 H 2.764524 2.166674 1.091826 3.019229 3.373737 15 H 3.961580 3.374142 3.019340 1.091831 2.166539 16 H 4.392288 3.313201 2.925336 1.091670 2.181262 6 7 8 9 10 6 C 0.000000 7 H 2.810215 0.000000 8 H 2.808264 2.518394 0.000000 9 H 2.153574 3.170134 1.340203 0.000000 10 H 1.091826 3.423134 3.709626 3.122756 0.000000 11 H 1.091657 2.765879 3.169737 2.518133 1.855060 12 H 2.906467 1.855046 3.122728 3.709867 2.992607 13 H 4.391646 4.278196 2.528265 3.244660 4.854947 14 H 3.960915 3.800537 3.109933 3.757743 4.080389 15 H 2.764403 4.860976 3.757924 3.109901 2.591737 16 H 3.436272 5.181008 3.245012 2.528517 3.786669 11 12 13 14 15 11 H 0.000000 12 H 3.423299 0.000000 13 H 5.180309 3.786323 0.000000 14 H 4.860404 2.591647 1.782698 0.000000 15 H 3.800268 4.081203 3.664059 3.320192 0.000000 16 H 4.278214 4.855557 3.086246 3.663942 1.782673 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 1.216562 1.251485 -0.194661 2 6 0 1.007352 -0.004853 0.429853 3 6 0 1.188864 -1.267444 -0.202646 4 6 0 -1.197729 -1.259508 -0.202553 5 6 0 -1.007366 0.001739 0.429845 6 6 0 -1.207748 1.259552 -0.194775 7 1 0 1.390357 2.155189 0.392584 8 1 0 0.670066 -0.006110 1.466026 9 1 0 -0.670129 -0.001629 1.466029 10 1 0 -1.491602 1.306321 -1.248019 11 1 0 -1.375507 2.164290 0.392609 12 1 0 1.500988 1.296155 -1.247847 13 1 0 1.535831 -2.120523 0.383514 14 1 0 1.655477 -1.290224 -1.189477 15 1 0 -1.664697 -1.278963 -1.189293 16 1 0 -1.550398 -2.110338 0.383498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2624810 3.8673282 2.3535647 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 226.9953516495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724292. 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) = -231.436402326 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0027 ********************************************************************** 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 -- -11.17799 -11.17776 -11.17716 -11.17672 -11.17491 Alpha occ. eigenvalues -- -11.17401 -1.10458 -1.01412 -0.92494 -0.87707 Alpha occ. eigenvalues -- -0.81509 -0.71225 -0.66223 -0.60873 -0.60164 Alpha occ. eigenvalues -- -0.56554 -0.54053 -0.52991 -0.50898 -0.48915 Alpha occ. eigenvalues -- -0.45060 -0.27181 -0.24981 Alpha virt. eigenvalues -- 0.10332 0.11134 0.23897 0.28962 0.30689 Alpha virt. eigenvalues -- 0.31651 0.34527 0.34754 0.35689 0.35758 Alpha virt. eigenvalues -- 0.36977 0.39498 0.47940 0.49949 0.53898 Alpha virt. eigenvalues -- 0.57648 0.62031 0.82967 0.86610 0.95272 Alpha virt. eigenvalues -- 0.97226 0.97632 1.01738 1.03610 1.03650 Alpha virt. eigenvalues -- 1.04823 1.07125 1.11100 1.16473 1.21713 Alpha virt. eigenvalues -- 1.22476 1.25538 1.27966 1.30876 1.31353 Alpha virt. eigenvalues -- 1.34880 1.35005 1.35787 1.36384 1.37291 Alpha virt. eigenvalues -- 1.43510 1.44578 1.59907 1.62278 1.69573 Alpha virt. eigenvalues -- 1.77321 1.83650 2.05792 2.12472 2.37096 Alpha virt. eigenvalues -- 3.00553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283036 0.498082 -0.072629 -0.004472 -0.060191 -0.009913 2 C 0.498082 5.825154 0.432313 -0.058330 -0.482329 -0.060215 3 C -0.072629 0.432313 5.255267 0.077514 -0.058388 -0.004488 4 C -0.004472 -0.058330 0.077514 5.255068 0.432336 -0.072636 5 C -0.060191 -0.482329 -0.058388 0.432336 5.825188 0.498074 6 C -0.009913 -0.060215 -0.004488 -0.072636 0.498074 5.283174 7 H 0.389683 -0.046913 0.001806 -0.000026 0.000737 -0.001190 8 H -0.043431 0.418031 -0.043645 0.002263 -0.039940 0.000975 9 H 0.000979 -0.039938 0.002263 -0.043627 0.418027 -0.043451 10 H -0.001421 0.001080 0.000165 0.000657 -0.051283 0.393540 11 H -0.001194 0.000735 -0.000026 0.001806 -0.046929 0.389690 12 H 0.393549 -0.051300 0.000655 0.000164 0.001079 -0.001421 13 H 0.002091 -0.047755 0.388293 -0.002249 0.000515 -0.000009 14 H -0.000242 -0.052661 0.391846 -0.000503 0.001226 0.000125 15 H 0.000125 0.001225 -0.000501 0.391848 -0.052674 -0.000244 16 H -0.000009 0.000516 -0.002248 0.388289 -0.047735 0.002090 7 8 9 10 11 12 1 C 0.389683 -0.043431 0.000979 -0.001421 -0.001194 0.393549 2 C -0.046913 0.418031 -0.039938 0.001080 0.000735 -0.051300 3 C 0.001806 -0.043645 0.002263 0.000165 -0.000026 0.000655 4 C -0.000026 0.002263 -0.043627 0.000657 0.001806 0.000164 5 C 0.000737 -0.039940 0.418027 -0.051283 -0.046929 0.001079 6 C -0.001190 0.000975 -0.043451 0.393540 0.389690 -0.001421 7 H 0.462477 -0.000642 0.000090 0.000004 -0.000109 -0.021917 8 H -0.000642 0.486653 -0.020458 -0.000056 0.000091 0.001867 9 H 0.000090 -0.020458 0.486655 0.001866 -0.000642 -0.000056 10 H 0.000004 -0.000056 0.001866 0.464942 -0.021916 -0.000150 11 H -0.000109 0.000091 -0.000642 -0.021916 0.462495 0.000004 12 H -0.021917 0.001867 -0.000056 -0.000150 0.000004 0.464950 13 H -0.000048 -0.001990 0.000102 0.000001 0.000000 -0.000009 14 H 0.000029 0.002152 -0.000073 -0.000015 0.000001 0.001558 15 H 0.000001 -0.000073 0.002152 0.001558 0.000029 -0.000015 16 H 0.000000 0.000102 -0.001989 -0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.002091 -0.000242 0.000125 -0.000009 2 C -0.047755 -0.052661 0.001225 0.000516 3 C 0.388293 0.391846 -0.000501 -0.002248 4 C -0.002249 -0.000503 0.391848 0.388289 5 C 0.000515 0.001226 -0.052674 -0.047735 6 C -0.000009 0.000125 -0.000244 0.002090 7 H -0.000048 0.000029 0.000001 0.000000 8 H -0.001990 0.002152 -0.000073 0.000102 9 H 0.000102 -0.000073 0.002152 -0.001989 10 H 0.000001 -0.000015 0.001558 -0.000009 11 H 0.000000 0.000001 0.000029 -0.000048 12 H -0.000009 0.001558 -0.000015 0.000001 13 H 0.481626 -0.031419 0.000007 -0.000113 14 H -0.031419 0.484309 -0.000140 0.000007 15 H 0.000007 -0.000140 0.484311 -0.031423 16 H -0.000113 0.000007 -0.031423 0.481603 Mulliken charges: 1 1 C -0.374043 2 C -0.337694 3 C -0.368198 4 C -0.368101 5 C -0.337712 6 C -0.374101 7 H 0.216018 8 H 0.238102 9 H 0.238099 10 H 0.211038 11 H 0.216013 12 H 0.211041 13 H 0.210957 14 H 0.203799 15 H 0.203815 16 H 0.210967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053017 2 C -0.099592 3 C 0.046558 4 C 0.046681 5 C -0.099613 6 C 0.052950 Electronic spatial extent (au): = 599.1629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.3376 Z= 0.3230 Tot= 0.4672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2545 YY= -36.9776 ZZ= -36.7821 XY= 0.0233 XZ= -0.0013 YZ= -0.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2497 YY= 2.0271 ZZ= 2.2226 XY= 0.0233 XZ= -0.0013 YZ= -0.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0329 YYY= 3.4310 ZZZ= -0.1782 XYY= 0.0321 XXY= -3.1169 XXZ= -6.0807 XZZ= 0.0032 YZZ= 0.9074 YYZ= 3.0041 XYZ= 0.0301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.2452 YYYY= -334.8235 ZZZZ= -92.4098 XXXY= 0.3242 XXXZ= 0.0009 YYYX= -0.0729 YYYZ= -0.0312 ZZZX= -0.0057 ZZZY= -1.5181 XXYY= -106.1382 XXZZ= -76.1181 YYZZ= -72.8469 XXYZ= 0.1146 YYXZ= -0.0013 ZZXY= 0.0009 N-N= 2.269953516495D+02 E-N=-9.917012984103D+02 KE= 2.308088611865D+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 0.010272672 0.056727483 0.012175521 2 6 -0.130932434 0.004522534 0.094601793 3 6 -0.001694550 -0.023972655 0.016165951 4 6 0.008176541 -0.026966230 0.006607034 5 6 0.089987580 -0.062682886 -0.118718100 6 6 0.028807732 0.051132139 -0.005684437 7 1 0.006653922 0.007592590 -0.015573598 8 1 -0.050835401 0.009814322 0.026619252 9 1 0.027714202 -0.014028778 -0.049234950 10 1 0.005912727 0.004514129 0.011618548 11 1 -0.012504588 0.013394404 0.002922585 12 1 0.012516391 0.002493711 0.005239535 13 1 0.015354576 -0.011329005 -0.012300940 14 1 0.013725908 -0.007874049 -0.006286522 15 1 -0.008208225 -0.001200086 0.014881354 16 1 -0.014947055 -0.002137625 0.016966972 ------------------------------------------------------------------- Cartesian Forces: Max 0.130932434 RMS 0.038274835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102084095 RMS 0.032317526 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 --- 0.00725 0.01803 0.01809 0.01813 0.03196 Eigenvalues --- 0.03238 0.03765 0.04185 0.05042 0.05055 Eigenvalues --- 0.05179 0.05338 0.05424 0.05988 0.07370 Eigenvalues --- 0.07559 0.07818 0.08150 0.08252 0.08672 Eigenvalues --- 0.08700 0.10189 0.10321 0.12378 0.15990 Eigenvalues --- 0.15998 0.17479 0.21965 0.34600 0.34602 Eigenvalues --- 0.34602 0.34603 0.34619 0.34620 0.34621 Eigenvalues --- 0.34622 0.34849 0.34849 0.37765 0.40269 Eigenvalues --- 0.41381 0.424461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D26 D11 1 0.22775 0.22118 0.22036 0.22036 0.21944 D15 D12 D27 D23 D28 1 0.21944 0.21770 0.21298 0.20080 0.20079 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06158 -0.06158 0.02031 0.05424 2 R2 -0.58129 0.58129 -0.00003 0.01803 3 R3 0.00440 -0.00440 -0.02534 0.01809 4 R4 0.00349 -0.00349 -0.00007 0.01813 5 R5 -0.06161 0.06161 0.00005 0.03196 6 R6 0.00000 0.00000 -0.06349 0.03238 7 R7 0.58129 -0.58129 0.00000 0.03765 8 R8 -0.00439 0.00439 0.06267 0.04185 9 R9 -0.00348 0.00348 -0.00486 0.05042 10 R10 -0.06159 0.06159 0.00028 0.05055 11 R11 -0.00349 0.00349 0.00000 0.05179 12 R12 -0.00440 0.00440 -0.00605 0.05338 13 R13 0.06160 -0.06160 -0.00001 0.00725 14 R14 0.00000 0.00000 -0.00334 0.05988 15 R15 0.00348 -0.00348 0.00001 0.07370 16 R16 0.00439 -0.00439 0.01259 0.07559 17 A1 0.11257 -0.11257 0.00578 0.07818 18 A2 -0.01568 0.01568 0.00000 0.08150 19 A3 -0.01507 0.01507 0.00214 0.08252 20 A4 0.03557 -0.03557 -0.00005 0.08672 21 A5 0.00141 -0.00141 -0.00228 0.08700 22 A6 -0.01582 0.01582 -0.00010 0.10189 23 A7 0.00025 -0.00025 -0.07405 0.10321 24 A8 -0.01334 0.01334 0.00000 0.12378 25 A9 0.01310 -0.01310 0.00113 0.15990 26 A10 -0.11233 0.11233 0.00002 0.15998 27 A11 0.03881 -0.03881 0.00002 0.17479 28 A12 0.03697 -0.03697 0.04872 0.21965 29 A13 -0.03851 0.03851 -0.00148 0.34600 30 A14 -0.00421 0.00421 -0.00866 0.34602 31 A15 0.03084 -0.03084 -0.00025 0.34602 32 A16 -0.11243 0.11243 -0.00866 0.34603 33 A17 -0.00401 0.00401 0.00113 0.34619 34 A18 -0.03850 0.03850 -0.00929 0.34620 35 A19 0.03696 -0.03696 -0.00035 0.34621 36 A20 0.03875 -0.03875 -0.00928 0.34622 37 A21 0.03081 -0.03081 -0.01639 0.34849 38 A22 0.00027 -0.00027 -0.01641 0.34849 39 A23 0.01309 -0.01309 0.00000 0.37765 40 A24 -0.01335 0.01335 -0.00020 0.40269 41 A25 0.11247 -0.11247 -0.01283 0.41381 42 A26 0.00161 -0.00161 -0.07151 0.42446 43 A27 0.03559 -0.03559 0.000001000.00000 44 A28 -0.01507 0.01507 0.000001000.00000 45 A29 -0.01575 0.01575 0.000001000.00000 46 A30 -0.01581 0.01581 0.000001000.00000 47 D1 0.05652 -0.05652 0.000001000.00000 48 D2 0.05603 -0.05603 0.000001000.00000 49 D3 0.16688 -0.16688 0.000001000.00000 50 D4 0.16639 -0.16639 0.000001000.00000 51 D5 -0.00821 0.00821 0.000001000.00000 52 D6 -0.00870 0.00870 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 -0.00995 0.00995 0.000001000.00000 55 D9 -0.00771 0.00771 0.000001000.00000 56 D10 0.00761 -0.00761 0.000001000.00000 57 D11 -0.00232 0.00232 0.000001000.00000 58 D12 -0.00008 0.00008 0.000001000.00000 59 D13 0.00994 -0.00994 0.000001000.00000 60 D14 0.00001 -0.00001 0.000001000.00000 61 D15 0.00225 -0.00225 0.000001000.00000 62 D16 0.05679 -0.05679 0.000001000.00000 63 D17 0.16203 -0.16203 0.000001000.00000 64 D18 -0.00405 0.00405 0.000001000.00000 65 D19 0.05707 -0.05707 0.000001000.00000 66 D20 0.16231 -0.16231 0.000001000.00000 67 D21 -0.00376 0.00376 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.01164 0.01164 0.000001000.00000 70 D24 -0.00427 0.00427 0.000001000.00000 71 D25 0.00438 -0.00438 0.000001000.00000 72 D26 -0.00728 0.00728 0.000001000.00000 73 D27 0.00009 -0.00009 0.000001000.00000 74 D28 0.01164 -0.01164 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00736 -0.00736 0.000001000.00000 77 D31 -0.05651 0.05651 0.000001000.00000 78 D32 -0.05685 0.05685 0.000001000.00000 79 D33 0.00413 -0.00413 0.000001000.00000 80 D34 0.00379 -0.00379 0.000001000.00000 81 D35 -0.16184 0.16184 0.000001000.00000 82 D36 -0.16218 0.16218 0.000001000.00000 83 D37 -0.05679 0.05679 0.000001000.00000 84 D38 0.00814 -0.00814 0.000001000.00000 85 D39 -0.16708 0.16708 0.000001000.00000 86 D40 -0.05624 0.05624 0.000001000.00000 87 D41 0.00869 -0.00869 0.000001000.00000 88 D42 -0.16653 0.16653 0.000001000.00000 RFO step: Lambda0=6.100076115D-02 Lambda=-1.07113010D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03406364 RMS(Int)= 0.00310954 Iteration 2 RMS(Cart)= 0.00437289 RMS(Int)= 0.00026167 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00026166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68060 -0.08745 0.00000 0.01176 0.01176 2.69236 R2 4.58131 0.10208 0.00000 -0.16220 -0.16225 4.41905 R3 2.06296 -0.01449 0.00000 -0.00030 -0.00030 2.06265 R4 2.06326 -0.01362 0.00000 -0.00051 -0.00051 2.06275 R5 2.69055 -0.05451 0.00000 -0.02686 -0.02687 2.66368 R6 2.05921 -0.03279 0.00000 -0.00406 -0.00406 2.05515 R7 4.51003 0.07570 0.00000 0.22956 0.22962 4.73965 R8 2.06293 -0.01177 0.00000 -0.00296 -0.00296 2.05997 R9 2.06325 -0.01088 0.00000 -0.00254 -0.00254 2.06071 R10 2.69039 -0.05452 0.00000 -0.02685 -0.02686 2.66354 R11 2.06326 -0.01088 0.00000 -0.00254 -0.00254 2.06072 R12 2.06296 -0.01178 0.00000 -0.00297 -0.00297 2.05999 R13 2.68074 -0.08744 0.00000 0.01176 0.01177 2.69251 R14 2.05921 -0.03279 0.00000 -0.00406 -0.00406 2.05515 R15 2.06325 -0.01362 0.00000 -0.00051 -0.00051 2.06274 R16 2.06293 -0.01448 0.00000 -0.00030 -0.00030 2.06263 A1 1.42577 0.03519 0.00000 0.04931 0.04923 1.47500 A2 2.11744 -0.00292 0.00000 -0.00632 -0.00745 2.10999 A3 2.09363 -0.00474 0.00000 -0.00616 -0.00648 2.08715 A4 1.72791 0.01339 0.00000 0.01554 0.01585 1.74376 A5 1.83415 -0.04519 0.00000 -0.01067 -0.01063 1.82352 A6 2.03035 0.00613 0.00000 -0.00449 -0.00480 2.02556 A7 2.17855 0.04468 0.00000 0.00636 0.00636 2.18491 A8 2.05478 -0.02345 0.00000 -0.00796 -0.00798 2.04680 A9 2.04976 -0.02154 0.00000 0.00150 0.00148 2.05124 A10 1.43997 0.04200 0.00000 -0.02635 -0.02640 1.41357 A11 2.08860 -0.00843 0.00000 0.01157 0.01108 2.09968 A12 2.06520 -0.01070 0.00000 0.01006 0.00953 2.07473 A13 1.89696 0.00815 0.00000 -0.01173 -0.01160 1.88536 A14 2.01249 -0.04899 0.00000 -0.01394 -0.01379 1.99870 A15 1.91046 0.01620 0.00000 0.01379 0.01338 1.92384 A16 1.43967 0.04200 0.00000 -0.02638 -0.02643 1.41325 A17 2.01263 -0.04898 0.00000 -0.01387 -0.01372 1.99891 A18 1.89703 0.00813 0.00000 -0.01173 -0.01160 1.88544 A19 2.06509 -0.01071 0.00000 0.01006 0.00953 2.07462 A20 2.08885 -0.00843 0.00000 0.01155 0.01105 2.09990 A21 1.91040 0.01621 0.00000 0.01378 0.01337 1.92377 A22 2.17855 0.04468 0.00000 0.00636 0.00637 2.18491 A23 2.04995 -0.02157 0.00000 0.00149 0.00147 2.05142 A24 2.05460 -0.02342 0.00000 -0.00796 -0.00797 2.04662 A25 1.42607 0.03519 0.00000 0.04928 0.04919 1.47526 A26 1.83399 -0.04521 0.00000 -0.01060 -0.01056 1.82343 A27 1.72785 0.01341 0.00000 0.01555 0.01586 1.74370 A28 2.09377 -0.00473 0.00000 -0.00616 -0.00648 2.08728 A29 2.11722 -0.00291 0.00000 -0.00634 -0.00748 2.10975 A30 2.03041 0.00612 0.00000 -0.00449 -0.00479 2.02561 D1 1.83603 -0.06466 0.00000 -0.00202 -0.00205 1.83398 D2 -1.29058 -0.03896 0.00000 0.00664 0.00660 -1.28398 D3 -2.77997 -0.02768 0.00000 0.04623 0.04606 -2.73392 D4 0.37660 -0.00197 0.00000 0.05488 0.05471 0.43131 D5 0.04396 -0.03222 0.00000 -0.01734 -0.01727 0.02669 D6 -3.08265 -0.00652 0.00000 -0.00868 -0.00862 -3.09127 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.07538 -0.00390 0.00000 -0.00501 -0.00476 -2.08014 D9 2.10436 -0.00053 0.00000 -0.00280 -0.00226 2.10211 D10 -2.10452 0.00054 0.00000 0.00277 0.00222 -2.10229 D11 2.10327 -0.00336 0.00000 -0.00224 -0.00253 2.10074 D12 -0.00017 0.00001 0.00000 -0.00002 -0.00002 -0.00020 D13 2.07521 0.00390 0.00000 0.00501 0.00476 2.07996 D14 -0.00020 0.00001 0.00000 0.00001 0.00001 -0.00019 D15 -2.10364 0.00337 0.00000 0.00222 0.00251 -2.10113 D16 -1.84328 0.06152 0.00000 0.04016 0.04010 -1.80319 D17 2.56758 0.02912 0.00000 0.06785 0.06803 2.63561 D18 0.15973 0.02690 0.00000 0.01126 0.01110 0.17082 D19 1.28337 0.03586 0.00000 0.03145 0.03135 1.31472 D20 -0.58895 0.00347 0.00000 0.05914 0.05928 -0.52967 D21 -2.99681 0.00125 0.00000 0.00255 0.00235 -2.99445 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D23 2.05668 0.00272 0.00000 -0.00249 -0.00242 2.05426 D24 -2.07448 -0.00456 0.00000 -0.00350 -0.00354 -2.07802 D25 2.07435 0.00456 0.00000 0.00354 0.00358 2.07793 D26 -2.15218 0.00728 0.00000 0.00105 0.00116 -2.15102 D27 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D28 -2.05688 -0.00271 0.00000 0.00250 0.00242 -2.05446 D29 -0.00022 0.00001 0.00000 0.00000 0.00000 -0.00022 D30 2.15180 -0.00727 0.00000 -0.00101 -0.00112 2.15068 D31 1.84304 -0.06149 0.00000 -0.04006 -0.03999 1.80304 D32 -1.28364 -0.03584 0.00000 -0.03137 -0.03127 -1.31491 D33 -0.15996 -0.02689 0.00000 -0.01122 -0.01106 -0.17103 D34 2.99655 -0.00123 0.00000 -0.00253 -0.00234 2.99421 D35 -2.56790 -0.02911 0.00000 -0.06778 -0.06796 -2.63585 D36 0.58861 -0.00345 0.00000 -0.05909 -0.05923 0.52938 D37 -1.83628 0.06469 0.00000 0.00194 0.00197 -1.83431 D38 -0.04423 0.03224 0.00000 0.01732 0.01726 -0.02697 D39 2.77961 0.02770 0.00000 -0.04629 -0.04611 2.73350 D40 1.29036 0.03899 0.00000 -0.00670 -0.00667 1.28369 D41 3.08241 0.00654 0.00000 0.00869 0.00863 3.09104 D42 -0.37693 0.00199 0.00000 -0.05492 -0.05475 -0.43168 Item Value Threshold Converged? Maximum Force 0.102084 0.000450 NO RMS Force 0.032318 0.000300 NO Maximum Displacement 0.091104 0.001800 NO RMS Displacement 0.037195 0.001200 NO Predicted change in Energy=-1.395877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974527 -2.285217 1.444859 2 6 0 -0.322946 -1.020490 1.520873 3 6 0 -0.810378 0.179106 0.963887 4 6 0 0.952293 -0.356383 -0.738139 5 6 0 1.129141 -1.461539 0.118596 6 6 0 0.668785 -2.784480 -0.142174 7 1 0 -0.769747 -3.066199 2.179383 8 1 0 0.636524 -0.984104 2.031589 9 1 0 1.638890 -1.288657 1.063586 10 1 0 0.110638 -2.990412 -1.057356 11 1 0 1.137673 -3.645530 0.337514 12 1 0 -1.916186 -2.374428 0.900040 13 1 0 -0.560326 1.137943 1.418196 14 1 0 -1.827167 0.202021 0.570487 15 1 0 0.571735 -0.526948 -1.745730 16 1 0 1.676398 0.458464 -0.741730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424736 0.000000 3 C 2.516181 1.409558 0.000000 4 C 3.492637 2.677762 2.508116 0.000000 5 C 2.619702 2.066268 2.677306 1.409482 0.000000 6 C 2.338463 2.619336 3.492010 2.516189 1.424816 7 H 1.091510 2.195038 3.465701 4.338255 3.229173 8 H 2.152355 1.087537 2.141628 2.857470 2.032279 9 H 2.822844 2.032198 2.857128 2.141673 1.087538 10 H 2.817083 3.273508 3.870341 2.783593 2.181207 11 H 2.745551 3.228712 4.337636 3.465528 2.194952 12 H 1.091562 2.181055 2.783420 3.870958 3.273842 13 H 3.448232 2.173873 1.090088 3.028334 3.361632 14 H 2.770898 2.158807 1.090481 3.122454 3.422192 15 H 3.957561 3.422679 3.122622 1.090485 2.158674 16 H 4.397313 3.362150 3.028403 1.090099 2.173951 6 7 8 9 10 6 C 0.000000 7 H 2.745609 0.000000 8 H 2.822701 2.516855 0.000000 9 H 2.152312 3.194713 1.426366 0.000000 10 H 1.091555 3.355190 3.720673 3.119282 0.000000 11 H 1.091496 2.714103 3.194405 2.516595 1.851929 12 H 2.817167 1.851914 3.119252 3.720782 2.884242 13 H 4.396689 4.277625 2.512327 3.294038 4.860233 14 H 3.956874 3.793144 3.100240 3.805105 4.073891 15 H 2.770787 4.863526 3.805434 3.100206 2.599063 16 H 3.448396 5.190354 3.294486 2.512569 3.800785 11 12 13 14 15 11 H 0.000000 12 H 3.355323 0.000000 13 H 5.189671 3.800473 0.000000 14 H 4.862942 2.598965 1.788700 0.000000 15 H 3.792855 4.074682 3.750180 3.413355 0.000000 16 H 4.277588 4.860797 3.182751 3.750020 1.788668 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 1.172197 1.257693 -0.189211 2 6 0 1.033118 -0.018306 0.429137 3 6 0 1.251085 -1.257189 -0.206877 4 6 0 -1.257025 -1.251706 -0.206770 5 6 0 -1.033145 -0.013905 0.429127 6 6 0 -1.166261 1.262784 -0.189297 7 1 0 1.361973 2.151848 0.407333 8 1 0 0.713163 -0.036249 1.468388 9 1 0 -0.713199 -0.033118 1.468359 10 1 0 -1.438928 1.324837 -1.244425 11 1 0 -1.352124 2.157637 0.407408 12 1 0 1.445307 1.318356 -1.244313 13 1 0 1.586504 -2.119709 0.369182 14 1 0 1.703537 -1.267352 -1.199013 15 1 0 -1.709809 -1.259668 -1.198778 16 1 0 -1.596240 -2.112808 0.369209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2721947 3.7897754 2.3279306 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 226.2919681079 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003951 0.000004 -0.000573 Ang= -0.46 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=4724118. 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) = -231.459362215 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020001008 0.023504033 -0.013640292 2 6 -0.113087192 0.042595368 0.073698225 3 6 -0.013847348 -0.038174254 0.046136855 4 6 0.032353017 -0.052198862 0.001493183 5 6 0.081683144 -0.016669762 -0.114372884 6 6 -0.005666819 0.031336809 0.011187675 7 1 0.004157806 0.009678494 -0.012248465 8 1 -0.041291050 0.007207802 0.020370888 9 1 0.021088082 -0.011724839 -0.039872412 10 1 0.007508842 0.004326271 0.010583422 11 1 -0.008736173 0.013574542 0.000196204 12 1 0.011494002 0.003103671 0.006736080 13 1 0.017059752 -0.009776569 -0.015114952 14 1 0.013014640 -0.006979165 -0.006958938 15 1 -0.008589695 -0.000405853 0.013887513 16 1 -0.017142015 0.000602315 0.017917898 ------------------------------------------------------------------- Cartesian Forces: Max 0.114372884 RMS 0.034429325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083020859 RMS 0.027387434 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 --- -0.15540 0.00711 0.01805 0.01819 0.01901 Eigenvalues --- 0.03188 0.03587 0.03887 0.04940 0.04946 Eigenvalues --- 0.05231 0.05372 0.05673 0.05973 0.07434 Eigenvalues --- 0.07553 0.07890 0.08013 0.08105 0.08503 Eigenvalues --- 0.08574 0.10187 0.11071 0.12297 0.15977 Eigenvalues --- 0.15995 0.17534 0.21838 0.34566 0.34601 Eigenvalues --- 0.34602 0.34602 0.34611 0.34619 0.34621 Eigenvalues --- 0.34621 0.34770 0.34849 0.36196 0.37864 Eigenvalues --- 0.40249 0.423971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D42 D3 1 0.57443 -0.57244 0.17214 0.17208 -0.17195 D4 D17 D35 D20 D36 1 -0.17194 -0.16909 0.16891 -0.16878 0.16865 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06106 -0.06106 -0.02303 -0.15540 2 R2 -0.57443 0.57443 0.00000 0.00711 3 R3 0.00437 -0.00437 0.00000 0.01805 4 R4 0.00347 -0.00347 -0.00001 0.01819 5 R5 -0.06071 0.06071 -0.00614 0.01901 6 R6 0.00012 -0.00012 0.00001 0.03188 7 R7 0.57244 -0.57244 -0.01850 0.03587 8 R8 -0.00427 0.00427 0.00000 0.03887 9 R9 -0.00337 0.00337 0.00884 0.04940 10 R10 -0.06070 0.06070 -0.00136 0.04946 11 R11 -0.00338 0.00338 0.04595 0.05231 12 R12 -0.00427 0.00427 0.00013 0.05372 13 R13 0.06108 -0.06108 0.03752 0.05673 14 R14 0.00012 -0.00012 0.00150 0.05973 15 R15 0.00346 -0.00346 -0.00001 0.07434 16 R16 0.00436 -0.00436 -0.00577 0.07553 17 A1 0.11053 -0.11053 0.00078 0.07890 18 A2 -0.02182 0.02182 -0.00001 0.08013 19 A3 -0.01826 0.01826 -0.00373 0.08105 20 A4 0.04319 -0.04319 0.00281 0.08503 21 A5 0.00972 -0.00972 -0.00003 0.08574 22 A6 -0.02073 0.02073 -0.00001 0.10187 23 A7 -0.00035 0.00035 -0.07480 0.11071 24 A8 -0.01297 0.01297 -0.00002 0.12297 25 A9 0.01332 -0.01332 0.00024 0.15977 26 A10 -0.11121 0.11121 -0.00002 0.15995 27 A11 0.03604 -0.03604 0.00002 0.17534 28 A12 0.03473 -0.03473 0.03982 0.21838 29 A13 -0.04407 0.04407 -0.01249 0.34566 30 A14 -0.01053 0.01053 -0.00319 0.34601 31 A15 0.03454 -0.03454 0.00009 0.34602 32 A16 -0.11130 0.11130 -0.00085 0.34602 33 A17 -0.01033 0.01033 0.00080 0.34611 34 A18 -0.04407 0.04407 -0.00156 0.34619 35 A19 0.03473 -0.03473 -0.00012 0.34621 36 A20 0.03598 -0.03598 -0.00048 0.34621 37 A21 0.03452 -0.03452 -0.02101 0.34770 38 A22 -0.00033 0.00033 -0.00002 0.34849 39 A23 0.01331 -0.01331 -0.01752 0.36196 40 A24 -0.01298 0.01298 -0.00005 0.37864 41 A25 0.11043 -0.11043 -0.00017 0.40249 42 A26 0.00992 -0.00992 -0.06505 0.42397 43 A27 0.04320 -0.04320 0.000001000.00000 44 A28 -0.01827 0.01827 0.000001000.00000 45 A29 -0.02189 0.02189 0.000001000.00000 46 A30 -0.02073 0.02073 0.000001000.00000 47 D1 0.05612 -0.05612 0.000001000.00000 48 D2 0.05611 -0.05611 0.000001000.00000 49 D3 0.17195 -0.17195 0.000001000.00000 50 D4 0.17194 -0.17194 0.000001000.00000 51 D5 -0.01635 0.01635 0.000001000.00000 52 D6 -0.01636 0.01636 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 -0.00822 0.00822 0.000001000.00000 55 D9 -0.00645 0.00645 0.000001000.00000 56 D10 0.00636 -0.00636 0.000001000.00000 57 D11 -0.00184 0.00184 0.000001000.00000 58 D12 -0.00008 0.00008 0.000001000.00000 59 D13 0.00821 -0.00821 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00177 -0.00177 0.000001000.00000 62 D16 0.05547 -0.05547 0.000001000.00000 63 D17 0.16909 -0.16909 0.000001000.00000 64 D18 -0.01355 0.01355 0.000001000.00000 65 D19 0.05515 -0.05515 0.000001000.00000 66 D20 0.16878 -0.16878 0.000001000.00000 67 D21 -0.01386 0.01386 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.01045 0.01045 0.000001000.00000 70 D24 -0.00624 0.00624 0.000001000.00000 71 D25 0.00634 -0.00634 0.000001000.00000 72 D26 -0.00413 0.00413 0.000001000.00000 73 D27 0.00009 -0.00009 0.000001000.00000 74 D28 0.01046 -0.01046 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00420 -0.00420 0.000001000.00000 77 D31 -0.05520 0.05520 0.000001000.00000 78 D32 -0.05493 0.05493 0.000001000.00000 79 D33 0.01362 -0.01362 0.000001000.00000 80 D34 0.01388 -0.01388 0.000001000.00000 81 D35 -0.16891 0.16891 0.000001000.00000 82 D36 -0.16865 0.16865 0.000001000.00000 83 D37 -0.05639 0.05639 0.000001000.00000 84 D38 0.01629 -0.01629 0.000001000.00000 85 D39 -0.17214 0.17214 0.000001000.00000 86 D40 -0.05633 0.05633 0.000001000.00000 87 D41 0.01635 -0.01635 0.000001000.00000 88 D42 -0.17208 0.17208 0.000001000.00000 RFO step: Lambda0=3.340868378D-03 Lambda=-7.70381490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.07021400 RMS(Int)= 0.00261536 Iteration 2 RMS(Cart)= 0.00350420 RMS(Int)= 0.00044440 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00044436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69236 -0.05350 0.00000 -0.03580 -0.03580 2.65656 R2 4.41905 0.06283 0.00000 0.21181 0.21181 4.63087 R3 2.06265 -0.01439 0.00000 -0.01054 -0.01054 2.05211 R4 2.06275 -0.01353 0.00000 -0.00985 -0.00985 2.05290 R5 2.66368 -0.07487 0.00000 -0.04035 -0.04035 2.62333 R6 2.05515 -0.02662 0.00000 -0.01811 -0.01811 2.03704 R7 4.73965 0.08302 0.00000 0.09724 0.09723 4.83689 R8 2.05997 -0.01099 0.00000 -0.00719 -0.00719 2.05277 R9 2.06071 -0.00977 0.00000 -0.00642 -0.00642 2.05430 R10 2.66354 -0.07487 0.00000 -0.04034 -0.04034 2.62320 R11 2.06072 -0.00977 0.00000 -0.00641 -0.00641 2.05430 R12 2.05999 -0.01100 0.00000 -0.00720 -0.00720 2.05279 R13 2.69251 -0.05351 0.00000 -0.03582 -0.03582 2.65669 R14 2.05515 -0.02663 0.00000 -0.01811 -0.01811 2.03704 R15 2.06274 -0.01353 0.00000 -0.00985 -0.00985 2.05289 R16 2.06263 -0.01438 0.00000 -0.01053 -0.01053 2.05210 A1 1.47500 0.03455 0.00000 0.04309 0.04238 1.51737 A2 2.10999 -0.00415 0.00000 -0.00330 -0.00369 2.10630 A3 2.08715 -0.00485 0.00000 -0.00524 -0.00453 2.08262 A4 1.74376 0.00972 0.00000 0.00725 0.00762 1.75138 A5 1.82352 -0.03717 0.00000 -0.04892 -0.04880 1.77472 A6 2.02556 0.00587 0.00000 0.00747 0.00725 2.03280 A7 2.18491 0.03369 0.00000 0.02490 0.02475 2.20966 A8 2.04680 -0.01660 0.00000 -0.01050 -0.01086 2.03594 A9 2.05124 -0.01753 0.00000 -0.01530 -0.01566 2.03559 A10 1.41357 0.02884 0.00000 0.06456 0.06402 1.47760 A11 2.09968 -0.00467 0.00000 -0.00946 -0.01036 2.08932 A12 2.07473 -0.00684 0.00000 -0.01282 -0.01142 2.06331 A13 1.88536 0.00674 0.00000 0.01008 0.01039 1.89576 A14 1.99870 -0.04178 0.00000 -0.06167 -0.06169 1.93702 A15 1.92384 0.01384 0.00000 0.01261 0.01216 1.93599 A16 1.41325 0.02884 0.00000 0.06458 0.06405 1.47729 A17 1.99891 -0.04177 0.00000 -0.06169 -0.06170 1.93721 A18 1.88544 0.00672 0.00000 0.01005 0.01037 1.89580 A19 2.07462 -0.00685 0.00000 -0.01282 -0.01142 2.06320 A20 2.09990 -0.00467 0.00000 -0.00946 -0.01036 2.08954 A21 1.92377 0.01385 0.00000 0.01261 0.01216 1.93593 A22 2.18491 0.03369 0.00000 0.02491 0.02475 2.20966 A23 2.05142 -0.01757 0.00000 -0.01534 -0.01570 2.03572 A24 2.04662 -0.01657 0.00000 -0.01047 -0.01083 2.03580 A25 1.47526 0.03454 0.00000 0.04309 0.04237 1.51763 A26 1.82343 -0.03718 0.00000 -0.04895 -0.04883 1.77460 A27 1.74370 0.00973 0.00000 0.00728 0.00764 1.75135 A28 2.08728 -0.00485 0.00000 -0.00525 -0.00454 2.08274 A29 2.10975 -0.00414 0.00000 -0.00327 -0.00366 2.10609 A30 2.02561 0.00587 0.00000 0.00747 0.00724 2.03285 D1 1.83398 -0.05262 0.00000 -0.10652 -0.10677 1.72722 D2 -1.28398 -0.02940 0.00000 -0.05975 -0.05976 -1.34374 D3 -2.73392 -0.02085 0.00000 -0.07258 -0.07289 -2.80681 D4 0.43131 0.00237 0.00000 -0.02581 -0.02589 0.40541 D5 0.02669 -0.02904 0.00000 -0.07420 -0.07425 -0.04757 D6 -3.09127 -0.00582 0.00000 -0.02743 -0.02725 -3.11853 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.08014 -0.00208 0.00000 -0.00333 -0.00267 -2.08281 D9 2.10211 0.00076 0.00000 0.00291 0.00334 2.10545 D10 -2.10229 -0.00076 0.00000 -0.00289 -0.00332 -2.10562 D11 2.10074 -0.00283 0.00000 -0.00622 -0.00598 2.09476 D12 -0.00020 0.00001 0.00000 0.00002 0.00002 -0.00017 D13 2.07996 0.00208 0.00000 0.00334 0.00268 2.08264 D14 -0.00019 0.00001 0.00000 0.00002 0.00002 -0.00017 D15 -2.10113 0.00285 0.00000 0.00626 0.00603 -2.09510 D16 -1.80319 0.05466 0.00000 0.09561 0.09571 -1.70748 D17 2.63561 0.03062 0.00000 0.04761 0.04794 2.68355 D18 0.17082 0.02178 0.00000 0.05861 0.05863 0.22945 D19 1.31472 0.03140 0.00000 0.04879 0.04878 1.36350 D20 -0.52967 0.00736 0.00000 0.00079 0.00101 -0.52866 D21 -2.99445 -0.00148 0.00000 0.01179 0.01169 -2.98276 D22 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 2.05426 0.00241 0.00000 0.01007 0.00878 2.06305 D24 -2.07802 -0.00328 0.00000 -0.00840 -0.00931 -2.08733 D25 2.07793 0.00328 0.00000 0.00838 0.00929 2.08722 D26 -2.15102 0.00569 0.00000 0.01846 0.01808 -2.13294 D27 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D28 -2.05446 -0.00240 0.00000 -0.01005 -0.00877 -2.06323 D29 -0.00022 0.00001 0.00000 0.00003 0.00003 -0.00020 D30 2.15068 -0.00568 0.00000 -0.01844 -0.01806 2.13262 D31 1.80304 -0.05463 0.00000 -0.09559 -0.09570 1.70734 D32 -1.31491 -0.03137 0.00000 -0.04877 -0.04876 -1.36366 D33 -0.17103 -0.02177 0.00000 -0.05858 -0.05860 -0.22962 D34 2.99421 0.00150 0.00000 -0.01175 -0.01166 2.98255 D35 -2.63585 -0.03061 0.00000 -0.04760 -0.04793 -2.68378 D36 0.52938 -0.00734 0.00000 -0.00077 -0.00099 0.52840 D37 -1.83431 0.05264 0.00000 0.10660 0.10684 -1.72747 D38 -0.02697 0.02905 0.00000 0.07425 0.07429 0.04732 D39 2.73350 0.02086 0.00000 0.07265 0.07297 2.80647 D40 1.28369 0.02942 0.00000 0.05983 0.05984 1.34354 D41 3.09104 0.00583 0.00000 0.02748 0.02729 3.11833 D42 -0.43168 -0.00236 0.00000 0.02589 0.02597 -0.40571 Item Value Threshold Converged? Maximum Force 0.083021 0.000450 NO RMS Force 0.027387 0.000300 NO Maximum Displacement 0.269817 0.001800 NO RMS Displacement 0.071606 0.001200 NO Predicted change in Energy=-8.971924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009186 -2.263613 1.484735 2 6 0 -0.406935 -0.998582 1.599772 3 6 0 -0.824478 0.175668 0.988292 4 6 0 0.974335 -0.370821 -0.748666 5 6 0 1.209962 -1.489735 0.038376 6 6 0 0.712928 -2.786827 -0.178322 7 1 0 -0.813376 -3.039381 2.218961 8 1 0 0.505521 -0.947647 2.171449 9 1 0 1.781672 -1.335373 0.939099 10 1 0 0.112454 -2.985993 -1.061444 11 1 0 1.182958 -3.645760 0.291288 12 1 0 -1.918755 -2.368683 0.900100 13 1 0 -0.587720 1.133237 1.443278 14 1 0 -1.811619 0.195457 0.533408 15 1 0 0.534509 -0.517491 -1.731929 16 1 0 1.698532 0.438692 -0.764516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405789 0.000000 3 C 2.496130 1.388205 0.000000 4 C 3.536254 2.795917 2.559570 0.000000 5 C 2.759612 2.300771 2.795506 1.388136 0.000000 6 C 2.450549 2.759263 3.535673 2.496140 1.405862 7 H 1.085930 2.171048 3.442558 4.373091 3.354139 8 H 2.120774 1.077955 2.104898 3.013235 2.310865 9 H 2.991360 2.310826 3.012919 2.104924 1.077953 10 H 2.874532 3.361790 3.882700 2.771244 2.157061 11 H 2.853093 3.353721 4.372520 3.442420 2.170977 12 H 1.086348 2.156923 2.771091 3.883278 3.362140 13 H 3.423149 2.145187 1.086281 3.083314 3.476406 14 H 2.756074 2.129788 1.087087 3.118641 3.494979 15 H 3.972262 3.495426 3.118801 1.087091 2.129665 16 H 4.437715 3.476867 3.083358 1.086289 2.145266 6 7 8 9 10 6 C 0.000000 7 H 2.853130 0.000000 8 H 2.991158 2.473277 0.000000 9 H 2.120746 3.357970 1.815923 0.000000 10 H 1.086343 3.408968 3.841999 3.084316 0.000000 11 H 1.085922 2.840593 3.357639 2.473057 1.846931 12 H 2.874647 1.846914 3.084281 3.842188 2.890421 13 H 4.437136 4.250100 2.460790 3.458649 4.871543 14 H 3.971639 3.781766 3.059249 3.926800 4.045643 15 H 2.755979 4.877116 3.927116 3.059206 2.592525 16 H 3.423304 5.225687 3.459061 2.461000 3.785799 11 12 13 14 15 11 H 0.000000 12 H 3.409134 0.000000 13 H 5.225055 3.785518 0.000000 14 H 4.876582 2.592442 1.790314 0.000000 15 H 3.781529 4.046356 3.750499 3.338317 0.000000 16 H 4.250092 4.872070 3.253259 3.750323 1.790285 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 1.226474 1.248823 -0.187864 2 6 0 1.150388 -0.014045 0.425014 3 6 0 1.278578 -1.246732 -0.200416 4 6 0 -1.280991 -1.244680 -0.200350 5 6 0 -1.150382 -0.012288 0.425009 6 6 0 -1.224073 1.250780 -0.187916 7 1 0 1.422215 2.139788 0.401297 8 1 0 0.907971 -0.027986 1.475265 9 1 0 -0.907952 -0.026524 1.475251 10 1 0 -1.443869 1.314970 -1.249853 11 1 0 -1.418377 2.141954 0.401389 12 1 0 1.446550 1.312479 -1.249781 13 1 0 1.624724 -2.105353 0.367880 14 1 0 1.667810 -1.270271 -1.215158 15 1 0 -1.670506 -1.267394 -1.215007 16 1 0 -1.628534 -2.102807 0.367853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241026 3.4796124 2.2203729 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 223.5271875769 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= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000907 0.000001 -0.000694 Ang= 0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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) = -231.523411968 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016756621 0.022320519 -0.012935982 2 6 -0.059813862 0.010274531 0.038448768 3 6 -0.014050624 -0.020097964 0.022251515 4 6 0.014993332 -0.028907769 -0.005834289 5 6 0.039016380 -0.019845537 -0.056973420 6 6 -0.005392411 0.029088808 0.008494430 7 1 0.004717169 0.005815531 -0.010931822 8 1 -0.013172602 0.001915825 0.008634570 9 1 0.008649589 -0.004700958 -0.012439739 10 1 0.005195702 0.001570199 0.007580050 11 1 -0.008633354 0.009854057 0.001952384 12 1 0.007772027 0.000777052 0.005092304 13 1 0.015608550 -0.007348551 -0.013170107 14 1 0.011159603 -0.004213088 -0.007433677 15 1 -0.008232115 0.001687309 0.011280102 16 1 -0.014574004 0.001810035 0.015984915 ------------------------------------------------------------------- Cartesian Forces: Max 0.059813862 RMS 0.018693988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038014936 RMS 0.012856277 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 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17283 0.00652 0.01796 0.01842 0.01940 Eigenvalues --- 0.02727 0.03167 0.04287 0.05014 0.05382 Eigenvalues --- 0.05558 0.05680 0.05959 0.07026 0.07322 Eigenvalues --- 0.07857 0.07872 0.08003 0.08177 0.08177 Eigenvalues --- 0.08397 0.10154 0.12236 0.15918 0.15962 Eigenvalues --- 0.16188 0.17735 0.31238 0.34522 0.34600 Eigenvalues --- 0.34602 0.34602 0.34611 0.34619 0.34621 Eigenvalues --- 0.34621 0.34849 0.35610 0.38166 0.38447 Eigenvalues --- 0.40398 0.485071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D3 D42 1 0.57785 -0.57530 0.17050 -0.17031 0.16978 D4 D17 D35 D20 D36 1 -0.16965 -0.16617 0.16599 -0.16592 0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06125 -0.06125 -0.01006 -0.17283 2 R2 -0.57785 0.57785 0.00000 0.00652 3 R3 0.00442 -0.00442 0.00000 0.01796 4 R4 0.00351 -0.00351 -0.00001 0.01842 5 R5 -0.06074 0.06074 -0.00020 0.01940 6 R6 0.00015 -0.00015 -0.01835 0.02727 7 R7 0.57530 -0.57530 -0.00001 0.03167 8 R8 -0.00427 0.00427 0.00001 0.04287 9 R9 -0.00337 0.00337 -0.01081 0.05014 10 R10 -0.06072 0.06072 -0.00003 0.05382 11 R11 -0.00338 0.00338 0.00000 0.05558 12 R12 -0.00428 0.00428 -0.00245 0.05680 13 R13 0.06126 -0.06126 0.00217 0.05959 14 R14 0.00015 -0.00015 0.00118 0.07026 15 R15 0.00350 -0.00350 0.00000 0.07322 16 R16 0.00442 -0.00442 0.00007 0.07857 17 A1 0.11087 -0.11087 0.00509 0.07872 18 A2 -0.02478 0.02478 0.00190 0.08003 19 A3 -0.01648 0.01648 -0.00068 0.08177 20 A4 0.04293 -0.04293 -0.00277 0.08177 21 A5 0.00740 -0.00740 -0.00984 0.08397 22 A6 -0.01913 0.01913 0.00000 0.10154 23 A7 -0.00040 0.00040 0.00000 0.12236 24 A8 -0.01278 0.01278 0.00723 0.15918 25 A9 0.01319 -0.01319 -0.00001 0.15962 26 A10 -0.11156 0.11156 -0.01820 0.16188 27 A11 0.04083 -0.04083 -0.00001 0.17735 28 A12 0.03310 -0.03310 0.00869 0.31238 29 A13 -0.04454 0.04454 -0.01098 0.34522 30 A14 -0.00838 0.00838 -0.00121 0.34600 31 A15 0.03287 -0.03287 0.00006 0.34602 32 A16 -0.11166 0.11166 -0.00016 0.34602 33 A17 -0.00818 0.00818 0.00125 0.34611 34 A18 -0.04453 0.04453 0.00024 0.34619 35 A19 0.03309 -0.03309 -0.00013 0.34621 36 A20 0.04077 -0.04077 0.00007 0.34621 37 A21 0.03285 -0.03285 -0.00001 0.34849 38 A22 -0.00037 0.00037 0.00624 0.35610 39 A23 0.01317 -0.01317 -0.00004 0.38166 40 A24 -0.01279 0.01279 -0.00556 0.38447 41 A25 0.11077 -0.11077 -0.00006 0.40398 42 A26 0.00760 -0.00760 -0.04856 0.48507 43 A27 0.04295 -0.04295 0.000001000.00000 44 A28 -0.01648 0.01648 0.000001000.00000 45 A29 -0.02484 0.02484 0.000001000.00000 46 A30 -0.01912 0.01912 0.000001000.00000 47 D1 0.05587 -0.05587 0.000001000.00000 48 D2 0.05521 -0.05521 0.000001000.00000 49 D3 0.17031 -0.17031 0.000001000.00000 50 D4 0.16965 -0.16965 0.000001000.00000 51 D5 -0.01398 0.01398 0.000001000.00000 52 D6 -0.01465 0.01465 0.000001000.00000 53 D7 -0.00001 0.00001 0.000001000.00000 54 D8 -0.00652 0.00652 0.000001000.00000 55 D9 -0.00330 0.00330 0.000001000.00000 56 D10 0.00321 -0.00321 0.000001000.00000 57 D11 -0.00330 0.00330 0.000001000.00000 58 D12 -0.00008 0.00008 0.000001000.00000 59 D13 0.00651 -0.00651 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00323 -0.00323 0.000001000.00000 62 D16 0.05484 -0.05484 0.000001000.00000 63 D17 0.16617 -0.16617 0.000001000.00000 64 D18 -0.01133 0.01133 0.000001000.00000 65 D19 0.05459 -0.05459 0.000001000.00000 66 D20 0.16592 -0.16592 0.000001000.00000 67 D21 -0.01158 0.01158 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 -0.00821 0.00821 0.000001000.00000 70 D24 -0.00210 0.00210 0.000001000.00000 71 D25 0.00220 -0.00220 0.000001000.00000 72 D26 -0.00602 0.00602 0.000001000.00000 73 D27 0.00009 -0.00009 0.000001000.00000 74 D28 0.00821 -0.00821 0.000001000.00000 75 D29 -0.00001 0.00001 0.000001000.00000 76 D30 0.00610 -0.00610 0.000001000.00000 77 D31 -0.05458 0.05458 0.000001000.00000 78 D32 -0.05437 0.05437 0.000001000.00000 79 D33 0.01140 -0.01140 0.000001000.00000 80 D34 0.01160 -0.01160 0.000001000.00000 81 D35 -0.16599 0.16599 0.000001000.00000 82 D36 -0.16579 0.16579 0.000001000.00000 83 D37 -0.05614 0.05614 0.000001000.00000 84 D38 0.01391 -0.01391 0.000001000.00000 85 D39 -0.17050 0.17050 0.000001000.00000 86 D40 -0.05542 0.05542 0.000001000.00000 87 D41 0.01463 -0.01463 0.000001000.00000 88 D42 -0.16978 0.16978 0.000001000.00000 RFO step: Lambda0=5.832890543D-04 Lambda=-1.81773728D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06067241 RMS(Int)= 0.00317305 Iteration 2 RMS(Cart)= 0.00329362 RMS(Int)= 0.00134674 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00134669 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65656 -0.03799 0.00000 -0.03731 -0.03731 2.61924 R2 4.63087 0.01835 0.00000 -0.00008 -0.00012 4.63074 R3 2.05211 -0.01070 0.00000 -0.01672 -0.01672 2.03539 R4 2.05290 -0.00932 0.00000 -0.01368 -0.01368 2.03922 R5 2.62333 -0.03374 0.00000 -0.02519 -0.02520 2.59813 R6 2.03704 -0.00648 0.00000 0.00852 0.00852 2.04556 R7 4.83689 0.02579 0.00000 -0.10065 -0.10060 4.73628 R8 2.05277 -0.00859 0.00000 -0.01303 -0.01303 2.03974 R9 2.05430 -0.00710 0.00000 -0.00996 -0.00996 2.04433 R10 2.62320 -0.03371 0.00000 -0.02511 -0.02511 2.59809 R11 2.05430 -0.00710 0.00000 -0.00996 -0.00996 2.04434 R12 2.05279 -0.00860 0.00000 -0.01304 -0.01304 2.03975 R13 2.65669 -0.03801 0.00000 -0.03740 -0.03740 2.61930 R14 2.03704 -0.00648 0.00000 0.00852 0.00852 2.04556 R15 2.05289 -0.00932 0.00000 -0.01368 -0.01368 2.03921 R16 2.05210 -0.01069 0.00000 -0.01670 -0.01670 2.03539 A1 1.51737 0.01370 0.00000 0.03675 0.03989 1.55727 A2 2.10630 -0.00192 0.00000 0.00083 0.00099 2.10729 A3 2.08262 -0.00089 0.00000 0.00513 0.00492 2.08754 A4 1.75138 0.00235 0.00000 -0.04624 -0.04767 1.70372 A5 1.77472 -0.01609 0.00000 -0.02100 -0.02223 1.75249 A6 2.03280 0.00264 0.00000 0.00541 0.00465 2.03746 A7 2.20966 0.00281 0.00000 -0.05126 -0.05276 2.15689 A8 2.03594 -0.00263 0.00000 0.01998 0.01878 2.05472 A9 2.03559 -0.00095 0.00000 0.02567 0.02431 2.05989 A10 1.47760 0.01205 0.00000 0.05634 0.05942 1.53702 A11 2.08932 -0.00139 0.00000 0.00990 0.01033 2.09965 A12 2.06331 -0.00094 0.00000 0.01621 0.01684 2.08015 A13 1.89576 -0.00207 0.00000 -0.06498 -0.06779 1.82797 A14 1.93702 -0.02171 0.00000 -0.07249 -0.07396 1.86306 A15 1.93599 0.00916 0.00000 0.02712 0.02260 1.95859 A16 1.47729 0.01206 0.00000 0.05646 0.05954 1.53684 A17 1.93721 -0.02171 0.00000 -0.07255 -0.07403 1.86318 A18 1.89580 -0.00208 0.00000 -0.06501 -0.06782 1.82798 A19 2.06320 -0.00094 0.00000 0.01626 0.01691 2.08011 A20 2.08954 -0.00140 0.00000 0.00981 0.01024 2.09979 A21 1.93593 0.00916 0.00000 0.02713 0.02260 1.95853 A22 2.20966 0.00281 0.00000 -0.05127 -0.05277 2.15689 A23 2.03572 -0.00097 0.00000 0.02564 0.02427 2.05999 A24 2.03580 -0.00261 0.00000 0.02003 0.01883 2.05462 A25 1.51763 0.01368 0.00000 0.03667 0.03981 1.55744 A26 1.77460 -0.01610 0.00000 -0.02100 -0.02222 1.75238 A27 1.75135 0.00236 0.00000 -0.04623 -0.04766 1.70369 A28 2.08274 -0.00089 0.00000 0.00506 0.00486 2.08760 A29 2.10609 -0.00191 0.00000 0.00094 0.00110 2.10719 A30 2.03285 0.00264 0.00000 0.00539 0.00464 2.03749 D1 1.72722 -0.02508 0.00000 -0.10752 -0.10686 1.62036 D2 -1.34374 -0.01140 0.00000 -0.01014 -0.01035 -1.35409 D3 -2.80681 -0.01432 0.00000 -0.13949 -0.13853 -2.94534 D4 0.40541 -0.00064 0.00000 -0.04212 -0.04202 0.36339 D5 -0.04757 -0.01424 0.00000 -0.10439 -0.10440 -0.15197 D6 -3.11853 -0.00056 0.00000 -0.00701 -0.00789 -3.12642 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 -2.08281 -0.00104 0.00000 -0.01166 -0.01157 -2.09438 D9 2.10545 0.00064 0.00000 0.00541 0.00497 2.11042 D10 -2.10562 -0.00063 0.00000 -0.00539 -0.00496 -2.11058 D11 2.09476 -0.00167 0.00000 -0.01701 -0.01649 2.07827 D12 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 D13 2.08264 0.00104 0.00000 0.01167 0.01158 2.09422 D14 -0.00017 0.00001 0.00000 0.00005 0.00005 -0.00012 D15 -2.09510 0.00168 0.00000 0.01711 0.01659 -2.07851 D16 -1.70748 0.02592 0.00000 0.09942 0.09800 -1.60947 D17 2.68355 0.02156 0.00000 0.14144 0.14076 2.82431 D18 0.22945 0.00757 0.00000 0.04888 0.04846 0.27791 D19 1.36350 0.01218 0.00000 0.00186 0.00101 1.36451 D20 -0.52866 0.00783 0.00000 0.04388 0.04377 -0.48489 D21 -2.98276 -0.00617 0.00000 -0.04868 -0.04853 -3.03129 D22 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D23 2.06305 0.00147 0.00000 0.03198 0.03045 2.09350 D24 -2.08733 -0.00237 0.00000 -0.02388 -0.02241 -2.10973 D25 2.08722 0.00238 0.00000 0.02382 0.02235 2.10956 D26 -2.13294 0.00385 0.00000 0.05585 0.05285 -2.08009 D27 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D28 -2.06323 -0.00146 0.00000 -0.03195 -0.03043 -2.09366 D29 -0.00020 0.00001 0.00000 0.00008 0.00007 -0.00012 D30 2.13262 -0.00384 0.00000 -0.05578 -0.05279 2.07983 D31 1.70734 -0.02590 0.00000 -0.09935 -0.09793 1.60942 D32 -1.36366 -0.01216 0.00000 -0.00177 -0.00093 -1.36459 D33 -0.22962 -0.00755 0.00000 -0.04878 -0.04837 -0.27799 D34 2.98255 0.00618 0.00000 0.04879 0.04863 3.03118 D35 -2.68378 -0.02155 0.00000 -0.14134 -0.14066 -2.82444 D36 0.52840 -0.00782 0.00000 -0.04377 -0.04366 0.48474 D37 -1.72747 0.02510 0.00000 0.10770 0.10704 -1.62043 D38 0.04732 0.01425 0.00000 0.10453 0.10454 0.15187 D39 2.80647 0.01433 0.00000 0.13970 0.13874 2.94521 D40 1.34354 0.01142 0.00000 0.01032 0.01052 1.35406 D41 3.11833 0.00057 0.00000 0.00715 0.00803 3.12636 D42 -0.40571 0.00065 0.00000 0.04233 0.04223 -0.36349 Item Value Threshold Converged? Maximum Force 0.038015 0.000450 NO RMS Force 0.012856 0.000300 NO Maximum Displacement 0.179585 0.001800 NO RMS Displacement 0.061956 0.001200 NO Predicted change in Energy=-2.820505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004859 -2.236170 1.480457 2 6 0 -0.422888 -0.991675 1.663916 3 6 0 -0.807920 0.136353 0.978659 4 6 0 0.953424 -0.398854 -0.722201 5 6 0 1.273048 -1.506943 0.026257 6 6 0 0.717283 -2.759445 -0.182457 7 1 0 -0.798174 -3.046103 2.159722 8 1 0 0.475967 -0.939692 2.264822 9 1 0 1.872820 -1.364108 0.915976 10 1 0 0.102316 -2.931671 -1.052294 11 1 0 1.124671 -3.630263 0.303153 12 1 0 -1.893792 -2.325019 0.875167 13 1 0 -0.543649 1.115221 1.348864 14 1 0 -1.755236 0.138588 0.456251 15 1 0 0.444290 -0.529886 -1.667687 16 1 0 1.603499 0.462814 -0.724724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386043 0.000000 3 C 2.432992 1.374872 0.000000 4 C 3.473083 2.817663 2.506333 0.000000 5 C 2.799167 2.413219 2.817432 1.374849 0.000000 6 C 2.450484 2.798945 3.472762 2.432997 1.386073 7 H 1.077084 2.146471 3.394558 4.287365 3.348230 8 H 2.118710 1.082465 2.111978 3.072910 2.443008 9 H 3.059439 2.443029 3.072731 2.112020 1.082464 10 H 2.850331 3.378937 3.790260 2.692305 2.136290 11 H 2.804361 3.347949 4.287029 3.394508 2.146433 12 H 1.079107 2.136233 2.692244 3.790558 3.379168 13 H 3.385537 2.133742 1.079386 2.970347 3.453321 14 H 2.692868 2.123935 1.081814 3.002404 3.473208 15 H 3.862933 3.473446 3.002508 1.081819 2.123894 16 H 4.353260 3.453604 2.970359 1.079387 2.133803 6 7 8 9 10 6 C 0.000000 7 H 2.804386 0.000000 8 H 3.059234 2.464031 0.000000 9 H 2.118676 3.392671 1.987640 0.000000 10 H 1.079103 3.337817 3.887268 3.076691 0.000000 11 H 1.077083 2.735950 3.392364 2.463887 1.835887 12 H 2.850440 1.835871 3.076691 3.887464 2.840348 13 H 4.352922 4.247222 2.470074 3.489095 4.749754 14 H 3.862627 3.736313 3.067879 3.953761 3.892646 15 H 2.692836 4.745959 3.953932 3.067889 2.502843 16 H 3.385615 5.138147 3.489375 2.470237 3.726041 11 12 13 14 15 11 H 0.000000 12 H 3.337961 0.000000 13 H 5.137745 3.725926 0.000000 14 H 4.745687 2.502807 1.794021 0.000000 15 H 3.736238 3.892973 3.575190 3.129838 0.000000 16 H 4.247245 4.750022 3.055429 3.575042 1.793990 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 1.225828 1.217276 -0.198843 2 6 0 1.206609 -0.006743 0.451175 3 6 0 1.252580 -1.215566 -0.202205 4 6 0 -1.253753 -1.214590 -0.202238 5 6 0 -1.206610 -0.005856 0.451177 6 6 0 -1.224656 1.218231 -0.198809 7 1 0 1.368938 2.131313 0.352671 8 1 0 0.993808 -0.010064 1.512511 9 1 0 -0.993831 -0.009316 1.512517 10 1 0 -1.419526 1.255879 -1.259503 11 1 0 -1.367011 2.132314 0.352820 12 1 0 1.420822 1.254645 -1.259527 13 1 0 1.526764 -2.112922 0.331321 14 1 0 1.564273 -1.243953 -1.237755 15 1 0 -1.565564 -1.242605 -1.237767 16 1 0 -1.528664 -2.111798 0.331164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467448 3.4541622 2.2601788 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 224.8207419674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002130 0.000002 -0.000220 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724145. 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) = -231.553783157 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.016774416 0.010605368 -0.006625901 2 6 -0.038881951 -0.000201421 0.023908092 3 6 -0.003783292 -0.001099223 0.007325943 4 6 0.006595594 -0.004250348 -0.002713327 5 6 0.022264426 -0.018825855 -0.035134020 6 6 -0.002912236 0.016602668 0.012401245 7 1 0.002855995 0.001477995 -0.005487548 8 1 -0.012793186 0.001864810 0.004369568 9 1 0.004569926 -0.003399939 -0.012398954 10 1 0.002013684 0.000254269 0.003819361 11 1 -0.004761547 0.003785073 0.001860686 12 1 0.003748513 -0.000275992 0.002144818 13 1 0.011622995 -0.004329189 -0.008298498 14 1 0.007824584 -0.004192130 -0.005140309 15 1 -0.006071863 0.000031303 0.008276791 16 1 -0.009066057 0.001952611 0.011692054 ------------------------------------------------------------------- Cartesian Forces: Max 0.038881951 RMS 0.011482350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019232567 RMS 0.007974068 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22216 0.00621 0.01105 0.01774 0.01892 Eigenvalues --- 0.02130 0.03379 0.04409 0.05308 0.05688 Eigenvalues --- 0.05688 0.05835 0.06312 0.07293 0.07313 Eigenvalues --- 0.07778 0.07814 0.07927 0.08055 0.08304 Eigenvalues --- 0.08459 0.09902 0.12598 0.15756 0.15794 Eigenvalues --- 0.16232 0.17580 0.31315 0.34583 0.34602 Eigenvalues --- 0.34602 0.34605 0.34618 0.34621 0.34621 Eigenvalues --- 0.34645 0.34849 0.37511 0.38243 0.40214 Eigenvalues --- 0.40280 0.484171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.57483 -0.54924 -0.18044 -0.18035 0.17771 R1 D17 D35 D20 D36 1 0.17771 0.14681 -0.14666 0.13554 -0.13547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06044 0.17771 -0.00165 -0.22216 2 R2 -0.57470 -0.54924 0.00001 0.00621 3 R3 0.00415 -0.00397 -0.03417 0.01105 4 R4 0.00327 -0.00400 0.00000 0.01774 5 R5 -0.06158 -0.18044 0.00001 0.01892 6 R6 -0.00010 0.01709 0.01219 0.02130 7 R7 0.57670 0.57483 0.00000 0.03379 8 R8 -0.00451 -0.00520 0.00001 0.04409 9 R9 -0.00357 -0.00175 0.01683 0.05308 10 R10 -0.06157 -0.18035 -0.00206 0.05688 11 R11 -0.00358 -0.00174 0.00034 0.05688 12 R12 -0.00452 -0.00520 0.00001 0.05835 13 R13 0.06045 0.17771 0.00063 0.06312 14 R14 -0.00010 0.01706 -0.00001 0.07293 15 R15 0.00326 -0.00400 0.00268 0.07313 16 R16 0.00414 -0.00396 0.00987 0.07778 17 A1 0.11195 0.10701 -0.00001 0.07814 18 A2 -0.02241 -0.01646 0.00001 0.07927 19 A3 -0.01549 -0.02377 -0.00154 0.08055 20 A4 0.03951 -0.00287 -0.00333 0.08304 21 A5 0.00698 0.02917 -0.00522 0.08459 22 A6 -0.01636 -0.00558 0.00000 0.09902 23 A7 -0.00019 -0.04545 0.00000 0.12598 24 A8 -0.01299 0.02379 0.00000 0.15756 25 A9 0.01302 0.01971 0.00509 0.15794 26 A10 -0.10992 -0.11181 -0.02153 0.16232 27 A11 0.03672 0.03365 0.00000 0.17580 28 A12 0.02814 0.03393 0.01526 0.31315 29 A13 -0.04104 -0.02360 -0.00773 0.34583 30 A14 -0.00986 0.00083 -0.00012 0.34602 31 A15 0.02673 0.01029 -0.00012 0.34602 32 A16 -0.11004 -0.11192 -0.00128 0.34605 33 A17 -0.00965 0.00100 -0.00105 0.34618 34 A18 -0.04101 -0.02359 -0.00022 0.34621 35 A19 0.02814 0.03392 -0.00027 0.34621 36 A20 0.03667 0.03364 -0.00733 0.34645 37 A21 0.02672 0.01027 0.00000 0.34849 38 A22 -0.00017 -0.04540 -0.01531 0.37511 39 A23 0.01301 0.01969 -0.00001 0.38243 40 A24 -0.01299 0.02377 -0.00972 0.40214 41 A25 0.11182 0.10686 -0.00013 0.40280 42 A26 0.00720 0.02935 -0.05172 0.48417 43 A27 0.03953 -0.00284 0.000001000.00000 44 A28 -0.01550 -0.02380 0.000001000.00000 45 A29 -0.02247 -0.01645 0.000001000.00000 46 A30 -0.01634 -0.00558 0.000001000.00000 47 D1 0.05752 0.06102 0.000001000.00000 48 D2 0.05749 0.07260 0.000001000.00000 49 D3 0.16899 0.12057 0.000001000.00000 50 D4 0.16896 0.13215 0.000001000.00000 51 D5 -0.01357 -0.03200 0.000001000.00000 52 D6 -0.01360 -0.02042 0.000001000.00000 53 D7 -0.00001 -0.00003 0.000001000.00000 54 D8 -0.00769 -0.00022 0.000001000.00000 55 D9 -0.00364 -0.00105 0.000001000.00000 56 D10 0.00356 0.00099 0.000001000.00000 57 D11 -0.00412 0.00080 0.000001000.00000 58 D12 -0.00008 -0.00003 0.000001000.00000 59 D13 0.00768 0.00021 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.00405 -0.00082 0.000001000.00000 62 D16 0.06139 0.05686 0.000001000.00000 63 D17 0.17012 0.14681 0.000001000.00000 64 D18 -0.00924 -0.00165 0.000001000.00000 65 D19 0.05909 0.04559 0.000001000.00000 66 D20 0.16783 0.13554 0.000001000.00000 67 D21 -0.01153 -0.01292 0.000001000.00000 68 D22 0.00001 0.00002 0.000001000.00000 69 D23 -0.00773 -0.00081 0.000001000.00000 70 D24 -0.00184 -0.00018 0.000001000.00000 71 D25 0.00193 0.00026 0.000001000.00000 72 D26 -0.00581 -0.00058 0.000001000.00000 73 D27 0.00009 0.00005 0.000001000.00000 74 D28 0.00774 0.00083 0.000001000.00000 75 D29 -0.00001 0.00000 0.000001000.00000 76 D30 0.00589 0.00063 0.000001000.00000 77 D31 -0.06113 -0.05663 0.000001000.00000 78 D32 -0.05888 -0.04544 0.000001000.00000 79 D33 0.00931 0.00174 0.000001000.00000 80 D34 0.01156 0.01294 0.000001000.00000 81 D35 -0.16994 -0.14666 0.000001000.00000 82 D36 -0.16769 -0.13547 0.000001000.00000 83 D37 -0.05778 -0.06121 0.000001000.00000 84 D38 0.01351 0.03194 0.000001000.00000 85 D39 -0.16917 -0.12069 0.000001000.00000 86 D40 -0.05770 -0.07271 0.000001000.00000 87 D41 0.01358 0.02044 0.000001000.00000 88 D42 -0.16909 -0.13219 0.000001000.00000 RFO step: Lambda0=1.232639274D-05 Lambda=-3.92818633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.07328222 RMS(Int)= 0.00353172 Iteration 2 RMS(Cart)= 0.00412504 RMS(Int)= 0.00140973 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00140966 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61924 -0.01922 0.00000 -0.00920 -0.00918 2.61006 R2 4.63074 0.00923 0.00000 -0.10682 -0.10654 4.52421 R3 2.03539 -0.00402 0.00000 -0.00541 -0.00541 2.02999 R4 2.03922 -0.00427 0.00000 -0.00738 -0.00738 2.03184 R5 2.59813 -0.00953 0.00000 0.00248 0.00247 2.60060 R6 2.04556 -0.00811 0.00000 -0.00980 -0.00980 2.03577 R7 4.73628 0.00874 0.00000 -0.14598 -0.14627 4.59002 R8 2.03974 -0.00393 0.00000 -0.00713 -0.00713 2.03261 R9 2.04433 -0.00438 0.00000 -0.01007 -0.01007 2.03426 R10 2.59809 -0.00953 0.00000 0.00251 0.00250 2.60059 R11 2.04434 -0.00438 0.00000 -0.01008 -0.01008 2.03427 R12 2.03975 -0.00393 0.00000 -0.00713 -0.00713 2.03262 R13 2.61930 -0.01923 0.00000 -0.00925 -0.00924 2.61006 R14 2.04556 -0.00811 0.00000 -0.00980 -0.00980 2.03576 R15 2.03921 -0.00427 0.00000 -0.00737 -0.00737 2.03184 R16 2.03539 -0.00402 0.00000 -0.00541 -0.00541 2.02998 A1 1.55727 0.01004 0.00000 0.06006 0.06187 1.61914 A2 2.10729 -0.00059 0.00000 0.00749 0.00754 2.11483 A3 2.08754 -0.00058 0.00000 -0.00323 -0.00257 2.08497 A4 1.70372 0.00235 0.00000 -0.02318 -0.02453 1.67919 A5 1.75249 -0.01256 0.00000 -0.04741 -0.04802 1.70447 A6 2.03746 0.00112 0.00000 -0.00091 -0.00184 2.03562 A7 2.15689 0.00571 0.00000 -0.02395 -0.02486 2.13203 A8 2.05472 -0.00363 0.00000 0.00768 0.00656 2.06128 A9 2.05989 -0.00336 0.00000 0.00436 0.00326 2.06316 A10 1.53702 0.01019 0.00000 0.06810 0.06970 1.60672 A11 2.09965 -0.00067 0.00000 0.01360 0.01428 2.11393 A12 2.08015 -0.00106 0.00000 0.00362 0.00483 2.08497 A13 1.82797 -0.00232 0.00000 -0.06534 -0.06722 1.76075 A14 1.86306 -0.01664 0.00000 -0.09931 -0.10047 1.76259 A15 1.95859 0.00613 0.00000 0.03491 0.02887 1.98746 A16 1.53684 0.01020 0.00000 0.06821 0.06982 1.60666 A17 1.86318 -0.01664 0.00000 -0.09936 -0.10052 1.76266 A18 1.82798 -0.00232 0.00000 -0.06537 -0.06725 1.76074 A19 2.08011 -0.00107 0.00000 0.00361 0.00482 2.08493 A20 2.09979 -0.00068 0.00000 0.01354 0.01422 2.11400 A21 1.95853 0.00614 0.00000 0.03495 0.02891 1.98744 A22 2.15689 0.00571 0.00000 -0.02396 -0.02487 2.13202 A23 2.05999 -0.00337 0.00000 0.00429 0.00320 2.06319 A24 2.05462 -0.00362 0.00000 0.00776 0.00663 2.06126 A25 1.55744 0.01003 0.00000 0.05997 0.06178 1.61922 A26 1.75238 -0.01256 0.00000 -0.04738 -0.04800 1.70438 A27 1.70369 0.00236 0.00000 -0.02315 -0.02450 1.67919 A28 2.08760 -0.00058 0.00000 -0.00323 -0.00258 2.08502 A29 2.10719 -0.00059 0.00000 0.00754 0.00759 2.11478 A30 2.03749 0.00112 0.00000 -0.00094 -0.00186 2.03563 D1 1.62036 -0.01865 0.00000 -0.12287 -0.12249 1.49786 D2 -1.35409 -0.00921 0.00000 -0.03884 -0.03879 -1.39288 D3 -2.94534 -0.00994 0.00000 -0.11336 -0.11269 -3.05804 D4 0.36339 -0.00049 0.00000 -0.02932 -0.02899 0.33441 D5 -0.15197 -0.00988 0.00000 -0.10247 -0.10254 -0.25450 D6 -3.12642 -0.00044 0.00000 -0.01843 -0.01883 3.13794 D7 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 D8 -2.09438 -0.00032 0.00000 -0.00465 -0.00395 -2.09833 D9 2.11042 0.00104 0.00000 0.01500 0.01481 2.12523 D10 -2.11058 -0.00104 0.00000 -0.01495 -0.01476 -2.12534 D11 2.07827 -0.00136 0.00000 -0.01961 -0.01871 2.05955 D12 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D13 2.09422 0.00032 0.00000 0.00470 0.00399 2.09821 D14 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00009 D15 -2.07851 0.00136 0.00000 0.01969 0.01879 -2.05972 D16 -1.60947 0.01851 0.00000 0.11895 0.11849 -1.49098 D17 2.82431 0.01521 0.00000 0.15259 0.15227 2.97658 D18 0.27791 0.00501 0.00000 0.04406 0.04362 0.32153 D19 1.36451 0.00902 0.00000 0.03497 0.03499 1.39950 D20 -0.48489 0.00572 0.00000 0.06861 0.06877 -0.41612 D21 -3.03129 -0.00448 0.00000 -0.03992 -0.03988 -3.07117 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 2.09350 -0.00001 0.00000 0.01282 0.01043 2.10392 D24 -2.10973 -0.00194 0.00000 -0.02592 -0.02394 -2.13368 D25 2.10956 0.00194 0.00000 0.02594 0.02397 2.13353 D26 -2.08009 0.00193 0.00000 0.03877 0.03440 -2.04569 D27 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D28 -2.09366 0.00002 0.00000 -0.01279 -0.01040 -2.10406 D29 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D30 2.07983 -0.00192 0.00000 -0.03871 -0.03434 2.04549 D31 1.60942 -0.01850 0.00000 -0.11890 -0.11845 1.49097 D32 -1.36459 -0.00901 0.00000 -0.03491 -0.03494 -1.39953 D33 -0.27799 -0.00501 0.00000 -0.04402 -0.04358 -0.32158 D34 3.03118 0.00448 0.00000 0.03997 0.03992 3.07111 D35 -2.82444 -0.01520 0.00000 -0.15251 -0.15219 -2.97663 D36 0.48474 -0.00571 0.00000 -0.06852 -0.06868 0.41606 D37 -1.62043 0.01866 0.00000 0.12296 0.12258 -1.49785 D38 0.15187 0.00989 0.00000 0.10254 0.10260 0.25447 D39 2.94521 0.00994 0.00000 0.11346 0.11280 3.05801 D40 1.35406 0.00922 0.00000 0.03891 0.03886 1.39292 D41 3.12636 0.00044 0.00000 0.01849 0.01888 -3.13795 D42 -0.36349 0.00050 0.00000 0.02942 0.02908 -0.33441 Item Value Threshold Converged? Maximum Force 0.019233 0.000450 NO RMS Force 0.007974 0.000300 NO Maximum Displacement 0.215119 0.001800 NO RMS Displacement 0.073842 0.001200 NO Predicted change in Energy=-2.304785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980450 -2.233959 1.463442 2 6 0 -0.450951 -0.983690 1.716685 3 6 0 -0.777899 0.117440 0.958736 4 6 0 0.929042 -0.401312 -0.689584 5 6 0 1.325438 -1.523503 0.001367 6 6 0 0.702081 -2.745254 -0.161187 7 1 0 -0.774292 -3.066507 2.110216 8 1 0 0.403561 -0.917186 2.369310 9 1 0 1.978369 -1.395715 0.848647 10 1 0 0.048431 -2.897855 -1.001137 11 1 0 1.071638 -3.627392 0.327904 12 1 0 -1.835435 -2.325283 0.817899 13 1 0 -0.478280 1.106479 1.257018 14 1 0 -1.664946 0.096184 0.349213 15 1 0 0.330454 -0.510327 -1.577634 16 1 0 1.514040 0.501026 -0.667013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381185 0.000000 3 C 2.413469 1.376179 0.000000 4 C 3.411785 2.834375 2.428933 0.000000 5 C 2.821264 2.527701 2.834304 1.376175 0.000000 6 C 2.394108 2.821169 3.411684 2.413459 1.381186 7 H 1.074222 2.144187 3.385770 4.224156 3.352159 8 H 2.114232 1.077281 2.110928 3.146282 2.612399 9 H 3.136118 2.612441 3.146231 2.110943 1.077280 10 H 2.752000 3.361542 3.689977 2.665571 2.127111 11 H 2.728034 3.352037 4.224039 3.385737 2.144153 12 H 1.075204 2.127082 2.665541 3.690054 3.361650 13 H 3.384274 2.140292 1.075612 2.836063 3.427370 14 H 2.672004 2.123651 1.076486 2.838199 3.418593 15 H 3.733299 3.418655 2.838259 1.076487 2.123620 16 H 4.271002 3.427475 2.836050 1.075614 2.140332 6 7 8 9 10 6 C 0.000000 7 H 2.728030 0.000000 8 H 3.135978 2.464559 0.000000 9 H 2.114221 3.458358 2.240853 0.000000 10 H 1.075203 3.222706 3.925440 3.066396 0.000000 11 H 1.074221 2.626535 3.458162 2.464491 1.829079 12 H 2.752085 1.829076 3.066384 3.925575 2.680612 13 H 4.270879 4.269588 2.471852 3.530278 4.627243 14 H 3.733242 3.727869 3.063728 3.968493 3.704507 15 H 2.671953 4.621120 3.968532 3.063719 2.472281 16 H 3.384298 5.067223 3.530402 2.471933 3.716455 11 12 13 14 15 11 H 0.000000 12 H 3.222834 0.000000 13 H 5.067054 3.716407 0.000000 14 H 4.621079 2.472294 1.803603 0.000000 15 H 3.727805 3.704554 3.362048 2.839404 0.000000 16 H 4.269592 4.627306 2.835102 3.361928 1.803591 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 1.197264 1.207139 -0.202195 2 6 0 1.263846 -0.001542 0.462883 3 6 0 1.214261 -1.206269 -0.200474 4 6 0 -1.214672 -1.205917 -0.200524 5 6 0 -1.263855 -0.001205 0.462882 6 6 0 -1.196843 1.207475 -0.202156 7 1 0 1.313614 2.137444 0.322162 8 1 0 1.120399 -0.001823 1.530571 9 1 0 -1.120454 -0.001550 1.530575 10 1 0 -1.340061 1.233591 -1.267458 11 1 0 -1.312920 2.137770 0.322276 12 1 0 1.340551 1.233123 -1.267491 13 1 0 1.417209 -2.130870 0.310277 14 1 0 1.419479 -1.237887 -1.256745 15 1 0 -1.419925 -1.237377 -1.256793 16 1 0 -1.417894 -2.130515 0.310128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4709004 3.4975821 2.2943225 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 225.6466307194 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001186 0.000002 -0.000136 Ang= 0.14 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=4724255. 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) = -231.576416064 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016573302 0.005397050 -0.004970746 2 6 -0.028663799 -0.000277422 0.008208919 3 6 0.005440776 -0.000948051 0.001055830 4 6 0.000783491 0.000467108 0.005546675 5 6 0.007397241 -0.011238400 -0.026611339 6 6 -0.002914900 0.011314465 0.013850718 7 1 0.001077498 0.001155629 -0.001958208 8 1 -0.006995364 0.001459990 0.004401356 9 1 0.004549414 -0.002046175 -0.006746745 10 1 0.000453200 -0.000659610 0.001376467 11 1 -0.001510808 0.001937015 0.000537609 12 1 0.001121942 -0.000866348 0.000729478 13 1 0.006857353 -0.003067653 -0.003408414 14 1 0.003678439 -0.002572490 -0.003179878 15 1 -0.003763858 -0.000308849 0.004004798 16 1 -0.004083929 0.000253743 0.007163481 ------------------------------------------------------------------- Cartesian Forces: Max 0.028663799 RMS 0.007710360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012706614 RMS 0.005046014 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 --- -0.22154 0.00601 0.01509 0.01716 0.01921 Eigenvalues --- 0.02298 0.03601 0.04623 0.05551 0.05769 Eigenvalues --- 0.05775 0.06069 0.06581 0.07210 0.07473 Eigenvalues --- 0.07624 0.07784 0.07850 0.07918 0.08562 Eigenvalues --- 0.08867 0.09432 0.13286 0.15461 0.15511 Eigenvalues --- 0.16162 0.17818 0.31195 0.34592 0.34602 Eigenvalues --- 0.34602 0.34608 0.34618 0.34621 0.34621 Eigenvalues --- 0.34641 0.34849 0.37476 0.38264 0.40228 Eigenvalues --- 0.40233 0.481041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.58231 -0.54811 -0.18050 -0.18042 0.17710 R1 D17 D35 D20 D36 1 0.17710 0.14205 -0.14190 0.13440 -0.13432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06053 0.17710 -0.00287 -0.22154 2 R2 -0.57553 -0.54811 0.00000 0.00601 3 R3 0.00419 -0.00396 -0.02422 0.01509 4 R4 0.00329 -0.00393 0.00000 0.01716 5 R5 -0.06131 -0.18050 0.00000 0.01921 6 R6 -0.00012 0.01721 0.01512 0.02298 7 R7 0.57564 0.58231 0.00000 0.03601 8 R8 -0.00449 -0.00513 0.00001 0.04623 9 R9 -0.00357 -0.00158 -0.00555 0.05551 10 R10 -0.06132 -0.18042 -0.00034 0.05769 11 R11 -0.00358 -0.00158 0.01276 0.05775 12 R12 -0.00450 -0.00513 0.00000 0.06069 13 R13 0.06052 0.17710 0.00152 0.06581 14 R14 -0.00011 0.01718 0.00185 0.07210 15 R15 0.00328 -0.00393 0.00001 0.07473 16 R16 0.00418 -0.00395 0.00001 0.07624 17 A1 0.11068 0.10432 -0.00342 0.07784 18 A2 -0.02370 -0.01733 0.00000 0.07850 19 A3 -0.01422 -0.02247 -0.00061 0.07918 20 A4 0.03904 -0.00214 0.00131 0.08562 21 A5 0.00809 0.03073 -0.00121 0.08867 22 A6 -0.01465 -0.00449 0.00000 0.09432 23 A7 -0.00030 -0.04395 0.00000 0.13286 24 A8 -0.01285 0.02236 0.00000 0.15461 25 A9 0.01289 0.01916 0.00212 0.15511 26 A10 -0.10847 -0.10707 -0.01169 0.16162 27 A11 0.03306 0.02846 0.00000 0.17818 28 A12 0.02138 0.02712 0.01132 0.31195 29 A13 -0.04022 -0.02359 -0.00220 0.34592 30 A14 -0.01062 0.00203 -0.00004 0.34602 31 A15 0.02073 0.00587 -0.00007 0.34602 32 A16 -0.10861 -0.10719 -0.00063 0.34608 33 A17 -0.01040 0.00220 -0.00082 0.34618 34 A18 -0.04019 -0.02358 -0.00012 0.34621 35 A19 0.02138 0.02711 -0.00019 0.34621 36 A20 0.03301 0.02845 -0.00322 0.34641 37 A21 0.02074 0.00586 0.00000 0.34849 38 A22 -0.00027 -0.04389 -0.00717 0.37476 39 A23 0.01288 0.01914 -0.00001 0.38264 40 A24 -0.01285 0.02234 -0.00477 0.40228 41 A25 0.11054 0.10416 -0.00141 0.40233 42 A26 0.00831 0.03091 -0.02899 0.48104 43 A27 0.03907 -0.00211 0.000001000.00000 44 A28 -0.01422 -0.02249 0.000001000.00000 45 A29 -0.02375 -0.01732 0.000001000.00000 46 A30 -0.01463 -0.00449 0.000001000.00000 47 D1 0.05840 0.06493 0.000001000.00000 48 D2 0.05781 0.07300 0.000001000.00000 49 D3 0.16959 0.12459 0.000001000.00000 50 D4 0.16899 0.13265 0.000001000.00000 51 D5 -0.01335 -0.02807 0.000001000.00000 52 D6 -0.01394 -0.02000 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 -0.00696 -0.00042 0.000001000.00000 55 D9 -0.00175 -0.00138 0.000001000.00000 56 D10 0.00168 0.00133 0.000001000.00000 57 D11 -0.00528 0.00093 0.000001000.00000 58 D12 -0.00007 -0.00003 0.000001000.00000 59 D13 0.00695 0.00041 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.00520 -0.00095 0.000001000.00000 62 D16 0.06234 0.05190 0.000001000.00000 63 D17 0.17219 0.14205 0.000001000.00000 64 D18 -0.01030 -0.00420 0.000001000.00000 65 D19 0.05940 0.04425 0.000001000.00000 66 D20 0.16925 0.13440 0.000001000.00000 67 D21 -0.01323 -0.01185 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00639 0.00185 0.000001000.00000 70 D24 -0.00031 0.00132 0.000001000.00000 71 D25 0.00040 -0.00126 0.000001000.00000 72 D26 -0.00600 0.00058 0.000001000.00000 73 D27 0.00008 0.00005 0.000001000.00000 74 D28 0.00639 -0.00184 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00608 -0.00053 0.000001000.00000 77 D31 -0.06209 -0.05168 0.000001000.00000 78 D32 -0.05919 -0.04410 0.000001000.00000 79 D33 0.01037 0.00429 0.000001000.00000 80 D34 0.01326 0.01186 0.000001000.00000 81 D35 -0.17201 -0.14190 0.000001000.00000 82 D36 -0.16912 -0.13432 0.000001000.00000 83 D37 -0.05865 -0.06511 0.000001000.00000 84 D38 0.01328 0.02801 0.000001000.00000 85 D39 -0.16976 -0.12470 0.000001000.00000 86 D40 -0.05802 -0.07311 0.000001000.00000 87 D41 0.01392 0.02002 0.000001000.00000 88 D42 -0.16913 -0.13270 0.000001000.00000 RFO step: Lambda0=3.709378194D-05 Lambda=-2.49905471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06622540 RMS(Int)= 0.00231250 Iteration 2 RMS(Cart)= 0.00320794 RMS(Int)= 0.00069534 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00069532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61006 -0.01111 0.00000 -0.00552 -0.00551 2.60456 R2 4.52421 0.00190 0.00000 -0.15210 -0.15201 4.37220 R3 2.02999 -0.00187 0.00000 -0.00288 -0.00288 2.02711 R4 2.03184 -0.00126 0.00000 -0.00138 -0.00138 2.03046 R5 2.60060 -0.00604 0.00000 -0.00522 -0.00523 2.59537 R6 2.03577 -0.00279 0.00000 -0.00071 -0.00071 2.03506 R7 4.59002 -0.00061 0.00000 -0.16839 -0.16848 4.42154 R8 2.03261 -0.00186 0.00000 -0.00428 -0.00428 2.02833 R9 2.03426 -0.00118 0.00000 -0.00272 -0.00272 2.03154 R10 2.60059 -0.00604 0.00000 -0.00520 -0.00521 2.59538 R11 2.03427 -0.00118 0.00000 -0.00272 -0.00272 2.03155 R12 2.03262 -0.00186 0.00000 -0.00429 -0.00429 2.02833 R13 2.61006 -0.01111 0.00000 -0.00552 -0.00551 2.60455 R14 2.03576 -0.00279 0.00000 -0.00071 -0.00071 2.03506 R15 2.03184 -0.00126 0.00000 -0.00138 -0.00138 2.03046 R16 2.02998 -0.00187 0.00000 -0.00287 -0.00287 2.02711 A1 1.61914 0.00649 0.00000 0.05795 0.05795 1.67709 A2 2.11483 -0.00086 0.00000 -0.00127 -0.00198 2.11285 A3 2.08497 0.00020 0.00000 -0.00014 0.00066 2.08562 A4 1.67919 0.00277 0.00000 0.00456 0.00436 1.68355 A5 1.70447 -0.00868 0.00000 -0.04936 -0.04944 1.65503 A6 2.03562 0.00037 0.00000 -0.00356 -0.00379 2.03183 A7 2.13203 0.00483 0.00000 -0.00753 -0.00803 2.12400 A8 2.06128 -0.00310 0.00000 -0.00112 -0.00159 2.05968 A9 2.06316 -0.00289 0.00000 -0.00351 -0.00398 2.05918 A10 1.60672 0.00686 0.00000 0.06119 0.06121 1.66793 A11 2.11393 -0.00104 0.00000 -0.00080 -0.00049 2.11344 A12 2.08497 -0.00022 0.00000 0.00247 0.00373 2.08870 A13 1.76075 -0.00057 0.00000 -0.03426 -0.03458 1.72618 A14 1.76259 -0.01110 0.00000 -0.08499 -0.08524 1.67736 A15 1.98746 0.00319 0.00000 0.02297 0.02016 2.00762 A16 1.60666 0.00687 0.00000 0.06124 0.06126 1.66792 A17 1.76266 -0.01110 0.00000 -0.08502 -0.08527 1.67738 A18 1.76074 -0.00058 0.00000 -0.03427 -0.03459 1.72615 A19 2.08493 -0.00022 0.00000 0.00249 0.00374 2.08867 A20 2.11400 -0.00104 0.00000 -0.00083 -0.00052 2.11348 A21 1.98744 0.00320 0.00000 0.02299 0.02018 2.00761 A22 2.13202 0.00483 0.00000 -0.00753 -0.00803 2.12400 A23 2.06319 -0.00289 0.00000 -0.00353 -0.00400 2.05919 A24 2.06126 -0.00309 0.00000 -0.00110 -0.00158 2.05968 A25 1.61922 0.00648 0.00000 0.05791 0.05790 1.67712 A26 1.70438 -0.00868 0.00000 -0.04933 -0.04941 1.65497 A27 1.67919 0.00278 0.00000 0.00458 0.00438 1.68357 A28 2.08502 0.00020 0.00000 -0.00016 0.00064 2.08565 A29 2.11478 -0.00085 0.00000 -0.00124 -0.00195 2.11283 A30 2.03563 0.00037 0.00000 -0.00357 -0.00380 2.03183 D1 1.49786 -0.01270 0.00000 -0.10853 -0.10855 1.38931 D2 -1.39288 -0.00692 0.00000 -0.05200 -0.05200 -1.44488 D3 -3.05804 -0.00554 0.00000 -0.06741 -0.06741 -3.12545 D4 0.33441 0.00024 0.00000 -0.01088 -0.01086 0.32354 D5 -0.25450 -0.00646 0.00000 -0.08512 -0.08521 -0.33972 D6 3.13794 -0.00068 0.00000 -0.02859 -0.02866 3.10928 D7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.09833 -0.00023 0.00000 -0.00386 -0.00301 -2.10134 D9 2.12523 0.00050 0.00000 0.00846 0.00911 2.13433 D10 -2.12534 -0.00050 0.00000 -0.00843 -0.00908 -2.13442 D11 2.05955 -0.00073 0.00000 -0.01229 -0.01209 2.04746 D12 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D13 2.09821 0.00023 0.00000 0.00388 0.00303 2.10124 D14 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00006 D15 -2.05972 0.00073 0.00000 0.01234 0.01214 -2.04757 D16 -1.49098 0.01245 0.00000 0.10675 0.10674 -1.38424 D17 2.97658 0.00899 0.00000 0.10881 0.10886 3.08544 D18 0.32153 0.00357 0.00000 0.04458 0.04449 0.36602 D19 1.39950 0.00664 0.00000 0.05049 0.05052 1.45003 D20 -0.41612 0.00318 0.00000 0.05255 0.05265 -0.36348 D21 -3.07117 -0.00224 0.00000 -0.01168 -0.01172 -3.08289 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 2.10392 -0.00027 0.00000 0.00438 0.00276 2.10668 D24 -2.13368 -0.00055 0.00000 -0.00884 -0.00816 -2.14183 D25 2.13353 0.00055 0.00000 0.00886 0.00818 2.14171 D26 -2.04569 0.00028 0.00000 0.01325 0.01094 -2.03475 D27 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D28 -2.10406 0.00027 0.00000 -0.00436 -0.00274 -2.10680 D29 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D30 2.04549 -0.00028 0.00000 -0.01320 -0.01089 2.03460 D31 1.49097 -0.01245 0.00000 -0.10673 -0.10671 1.38426 D32 -1.39953 -0.00664 0.00000 -0.05046 -0.05049 -1.45003 D33 -0.32158 -0.00357 0.00000 -0.04455 -0.04445 -0.36603 D34 3.07111 0.00224 0.00000 0.01172 0.01176 3.08287 D35 -2.97663 -0.00899 0.00000 -0.10878 -0.10882 -3.08545 D36 0.41606 -0.00318 0.00000 -0.05251 -0.05261 0.36345 D37 -1.49785 0.01271 0.00000 0.10857 0.10859 -1.38926 D38 0.25447 0.00647 0.00000 0.08516 0.08525 0.33972 D39 3.05801 0.00554 0.00000 0.06745 0.06746 3.12546 D40 1.39292 0.00693 0.00000 0.05203 0.05202 1.44495 D41 -3.13795 0.00069 0.00000 0.02862 0.02869 -3.10926 D42 -0.33441 -0.00024 0.00000 0.01092 0.01089 -0.32352 Item Value Threshold Converged? Maximum Force 0.012707 0.000450 NO RMS Force 0.005046 0.000300 NO Maximum Displacement 0.189653 0.001800 NO RMS Displacement 0.066284 0.001200 NO Predicted change in Energy=-1.342368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948731 -2.237698 1.438174 2 6 0 -0.481680 -0.976699 1.740463 3 6 0 -0.743942 0.102768 0.932855 4 6 0 0.900341 -0.396972 -0.654956 5 6 0 1.349840 -1.533307 -0.028083 6 6 0 0.677270 -2.731852 -0.131858 7 1 0 -0.750162 -3.070915 2.083931 8 1 0 0.322905 -0.892302 2.451272 9 1 0 2.063024 -1.421098 0.770984 10 1 0 -0.017587 -2.880565 -0.937803 11 1 0 1.045536 -3.616599 0.350103 12 1 0 -1.770599 -2.347744 0.754863 13 1 0 -0.419143 1.089351 1.203466 14 1 0 -1.574907 0.068372 0.251650 15 1 0 0.230094 -0.480289 -1.491351 16 1 0 1.458539 0.518697 -0.609829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378272 0.000000 3 C 2.403137 1.373413 0.000000 4 C 3.344927 2.825615 2.339777 0.000000 5 C 2.815938 2.606153 2.825610 1.373418 0.000000 6 C 2.313670 2.815904 3.344926 2.403135 1.378270 7 H 1.072699 2.139111 3.375986 4.168409 3.351843 8 H 2.110335 1.076907 2.105688 3.198037 2.759109 9 H 3.191026 2.759148 3.198036 2.105699 1.076907 10 H 2.631648 3.318613 3.595446 2.662861 2.124276 11 H 2.657512 3.351800 4.168396 3.375978 2.139096 12 H 1.074473 2.124261 2.662840 3.595417 3.318652 13 H 3.377100 2.135612 1.073345 2.721016 3.394753 14 H 2.667938 2.122236 1.075047 2.676815 3.346308 15 H 3.613894 3.346291 2.676841 1.075048 2.122223 16 H 4.193683 3.394780 2.720992 1.073345 2.135641 6 7 8 9 10 6 C 0.000000 7 H 2.657489 0.000000 8 H 3.190937 2.456169 0.000000 9 H 2.110334 3.515642 2.476087 0.000000 10 H 1.074472 3.115088 3.943977 3.062504 0.000000 11 H 1.072699 2.555085 3.515523 2.456145 1.825015 12 H 2.631706 1.825018 3.062495 3.944058 2.494407 13 H 4.193662 4.265279 2.456543 3.556761 4.528411 14 H 3.613950 3.727276 3.059890 3.965195 3.540660 15 H 2.667906 4.522708 3.965179 3.059887 2.475699 16 H 3.377114 5.002001 3.556814 2.456593 3.720415 11 12 13 14 15 11 H 0.000000 12 H 3.115195 0.000000 13 H 5.001947 3.720390 0.000000 14 H 4.522768 2.475710 1.812220 0.000000 15 H 3.727243 3.540570 3.185485 2.568484 0.000000 16 H 4.265292 4.528377 2.671961 3.185394 1.812217 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 1.156854 1.202259 -0.198760 2 6 0 1.303070 -0.000853 0.457574 3 6 0 1.169875 -1.200842 -0.197063 4 6 0 -1.169902 -1.200809 -0.197114 5 6 0 -1.303083 -0.000839 0.457570 6 6 0 -1.156816 1.202289 -0.198721 7 1 0 1.277570 2.133646 0.319533 8 1 0 1.238015 -0.001741 1.532514 9 1 0 -1.238072 -0.001762 1.532512 10 1 0 -1.247169 1.235622 -1.268868 11 1 0 -1.277516 2.133651 0.319622 12 1 0 1.247238 1.235524 -1.268908 13 1 0 1.335957 -2.131226 0.311733 14 1 0 1.284237 -1.239907 -1.265295 15 1 0 -1.284247 -1.239796 -1.265353 16 1 0 -1.336004 -2.131232 0.311604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997548 3.5928814 2.3401455 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 227.0598047367 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000001 -0.000071 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. 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) = -231.589825827 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014140853 0.000252267 -0.005648727 2 6 -0.018694596 0.000384110 0.003948176 3 6 0.007499293 0.000057912 -0.002612955 4 6 -0.002383821 0.003056942 0.006930658 5 6 0.003651996 -0.006400295 -0.017634031 6 6 -0.005139557 0.006107856 0.012968820 7 1 -0.000360753 0.000560114 0.000006886 8 1 -0.005374495 0.001031271 0.003538024 9 1 0.003617352 -0.001700967 -0.005144747 10 1 0.000839181 -0.000909415 0.000254188 11 1 0.000168760 0.000397887 -0.000505911 12 1 -0.000018947 -0.000650935 0.001083246 13 1 0.003036017 -0.001207632 -0.000989543 14 1 0.001523079 -0.000959033 -0.001014670 15 1 -0.001238120 -0.000118266 0.001651840 16 1 -0.001266242 0.000098184 0.003168745 ------------------------------------------------------------------- Cartesian Forces: Max 0.018694596 RMS 0.005479714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008680688 RMS 0.003176479 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 --- -0.22112 0.00591 0.01470 0.01634 0.01940 Eigenvalues --- 0.02323 0.03762 0.04871 0.05420 0.05788 Eigenvalues --- 0.06052 0.06145 0.06609 0.06992 0.07237 Eigenvalues --- 0.07805 0.07932 0.07944 0.07947 0.08858 Eigenvalues --- 0.09002 0.09137 0.14027 0.15231 0.15269 Eigenvalues --- 0.16149 0.18197 0.31027 0.34593 0.34602 Eigenvalues --- 0.34602 0.34608 0.34618 0.34621 0.34621 Eigenvalues --- 0.34644 0.34849 0.37435 0.38238 0.40211 Eigenvalues --- 0.40219 0.480111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58671 -0.55054 -0.18001 -0.17993 0.17667 R13 D17 D35 D20 D36 1 0.17667 0.13939 -0.13925 0.13312 -0.13304 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06079 0.17667 -0.00142 -0.22112 2 R2 -0.57646 -0.55054 0.00000 0.00591 3 R3 0.00435 -0.00396 -0.01845 0.01470 4 R4 0.00345 -0.00395 0.00000 0.01634 5 R5 -0.06077 -0.18001 0.00000 0.01940 6 R6 0.00000 0.01720 -0.00995 0.02323 7 R7 0.57650 0.58671 0.00000 0.03762 8 R8 -0.00434 -0.00510 0.00000 0.04871 9 R9 -0.00343 -0.00158 -0.00189 0.05420 10 R10 -0.06078 -0.17993 0.00000 0.05788 11 R11 -0.00344 -0.00158 -0.00813 0.06052 12 R12 -0.00434 -0.00510 0.00000 0.06145 13 R13 0.06078 0.17667 -0.00079 0.06609 14 R14 0.00001 0.01717 0.00124 0.06992 15 R15 0.00344 -0.00395 0.00000 0.07237 16 R16 0.00435 -0.00395 0.00000 0.07805 17 A1 0.10920 0.10366 -0.00026 0.07932 18 A2 -0.02783 -0.02002 -0.00032 0.07944 19 A3 -0.01368 -0.02196 0.00000 0.07947 20 A4 0.04059 -0.00101 -0.00052 0.08858 21 A5 0.00893 0.03032 0.00000 0.09002 22 A6 -0.01411 -0.00460 -0.00084 0.09137 23 A7 -0.00006 -0.04264 0.00000 0.14027 24 A8 -0.01236 0.02155 0.00000 0.15231 25 A9 0.01241 0.01827 0.00124 0.15269 26 A10 -0.10891 -0.10221 -0.00715 0.16149 27 A11 0.03226 0.02643 0.00000 0.18197 28 A12 0.01646 0.02274 0.00891 0.31027 29 A13 -0.04052 -0.02638 -0.00071 0.34593 30 A14 -0.00916 0.00205 -0.00003 0.34602 31 A15 0.01672 0.00348 -0.00002 0.34602 32 A16 -0.10905 -0.10234 -0.00046 0.34608 33 A17 -0.00893 0.00222 0.00002 0.34618 34 A18 -0.04048 -0.02636 -0.00004 0.34621 35 A19 0.01646 0.02274 0.00000 0.34621 36 A20 0.03221 0.02641 -0.00101 0.34644 37 A21 0.01674 0.00347 0.00000 0.34849 38 A22 -0.00003 -0.04258 -0.00671 0.37435 39 A23 0.01240 0.01825 -0.00001 0.38238 40 A24 -0.01237 0.02153 -0.00024 0.40211 41 A25 0.10906 0.10349 -0.00119 0.40219 42 A26 0.00915 0.03050 -0.01390 0.48011 43 A27 0.04062 -0.00097 0.000001000.00000 44 A28 -0.01368 -0.02199 0.000001000.00000 45 A29 -0.02789 -0.02002 0.000001000.00000 46 A30 -0.01408 -0.00460 0.000001000.00000 47 D1 0.05958 0.06464 0.000001000.00000 48 D2 0.05751 0.07147 0.000001000.00000 49 D3 0.17089 0.12472 0.000001000.00000 50 D4 0.16882 0.13156 0.000001000.00000 51 D5 -0.01254 -0.02750 0.000001000.00000 52 D6 -0.01461 -0.02066 0.000001000.00000 53 D7 0.00000 -0.00002 0.000001000.00000 54 D8 -0.00514 0.00049 0.000001000.00000 55 D9 0.00140 0.00011 0.000001000.00000 56 D10 -0.00147 -0.00015 0.000001000.00000 57 D11 -0.00661 0.00036 0.000001000.00000 58 D12 -0.00008 -0.00003 0.000001000.00000 59 D13 0.00514 -0.00050 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.00653 -0.00038 0.000001000.00000 62 D16 0.06003 0.04853 0.000001000.00000 63 D17 0.17064 0.13939 0.000001000.00000 64 D18 -0.01234 -0.00547 0.000001000.00000 65 D19 0.05792 0.04225 0.000001000.00000 66 D20 0.16853 0.13312 0.000001000.00000 67 D21 -0.01445 -0.01175 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00466 0.00496 0.000001000.00000 70 D24 0.00255 0.00383 0.000001000.00000 71 D25 -0.00247 -0.00378 0.000001000.00000 72 D26 -0.00713 0.00118 0.000001000.00000 73 D27 0.00008 0.00004 0.000001000.00000 74 D28 0.00466 -0.00495 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.00721 -0.00112 0.000001000.00000 77 D31 -0.05978 -0.04831 0.000001000.00000 78 D32 -0.05771 -0.04211 0.000001000.00000 79 D33 0.01240 0.00556 0.000001000.00000 80 D34 0.01448 0.01177 0.000001000.00000 81 D35 -0.17047 -0.13925 0.000001000.00000 82 D36 -0.16839 -0.13304 0.000001000.00000 83 D37 -0.05983 -0.06481 0.000001000.00000 84 D38 0.01247 0.02744 0.000001000.00000 85 D39 -0.17106 -0.12483 0.000001000.00000 86 D40 -0.05772 -0.07157 0.000001000.00000 87 D41 0.01458 0.02068 0.000001000.00000 88 D42 -0.16895 -0.13160 0.000001000.00000 RFO step: Lambda0=9.108987840D-06 Lambda=-1.57353704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.06204657 RMS(Int)= 0.00208299 Iteration 2 RMS(Cart)= 0.00302974 RMS(Int)= 0.00049690 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00049688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60456 -0.00390 0.00000 0.00370 0.00371 2.60826 R2 4.37220 -0.00084 0.00000 -0.17001 -0.16999 4.20221 R3 2.02711 -0.00050 0.00000 -0.00016 -0.00016 2.02695 R4 2.03046 -0.00061 0.00000 -0.00080 -0.00080 2.02966 R5 2.59537 -0.00140 0.00000 0.00327 0.00327 2.59864 R6 2.03506 -0.00160 0.00000 0.00026 0.00026 2.03532 R7 4.42154 -0.00165 0.00000 -0.17797 -0.17800 4.24354 R8 2.02833 -0.00044 0.00000 -0.00106 -0.00106 2.02727 R9 2.03154 -0.00050 0.00000 -0.00158 -0.00158 2.02996 R10 2.59538 -0.00141 0.00000 0.00326 0.00326 2.59864 R11 2.03155 -0.00050 0.00000 -0.00159 -0.00159 2.02996 R12 2.02833 -0.00044 0.00000 -0.00106 -0.00106 2.02727 R13 2.60455 -0.00390 0.00000 0.00371 0.00371 2.60826 R14 2.03506 -0.00160 0.00000 0.00026 0.00026 2.03532 R15 2.03046 -0.00061 0.00000 -0.00079 -0.00079 2.02966 R16 2.02711 -0.00050 0.00000 -0.00016 -0.00016 2.02695 A1 1.67709 0.00424 0.00000 0.05687 0.05617 1.73326 A2 2.11285 -0.00083 0.00000 -0.00388 -0.00534 2.10751 A3 2.08562 0.00019 0.00000 -0.00211 -0.00156 2.08406 A4 1.68355 0.00294 0.00000 0.02311 0.02320 1.70675 A5 1.65503 -0.00554 0.00000 -0.04248 -0.04226 1.61277 A6 2.03183 0.00000 0.00000 -0.00781 -0.00775 2.02409 A7 2.12400 0.00355 0.00000 -0.00294 -0.00340 2.12061 A8 2.05968 -0.00241 0.00000 -0.00467 -0.00481 2.05487 A9 2.05918 -0.00195 0.00000 -0.00308 -0.00325 2.05593 A10 1.66793 0.00430 0.00000 0.05857 0.05788 1.72581 A11 2.11344 -0.00079 0.00000 -0.00269 -0.00293 2.11051 A12 2.08870 -0.00002 0.00000 -0.00014 0.00105 2.08975 A13 1.72618 0.00101 0.00000 -0.00711 -0.00702 1.71915 A14 1.67736 -0.00685 0.00000 -0.06983 -0.06965 1.60771 A15 2.00762 0.00130 0.00000 0.00867 0.00775 2.01537 A16 1.66792 0.00430 0.00000 0.05859 0.05790 1.72582 A17 1.67738 -0.00686 0.00000 -0.06986 -0.06968 1.60771 A18 1.72615 0.00101 0.00000 -0.00711 -0.00702 1.71913 A19 2.08867 -0.00002 0.00000 -0.00013 0.00106 2.08973 A20 2.11348 -0.00079 0.00000 -0.00271 -0.00295 2.11053 A21 2.00761 0.00131 0.00000 0.00868 0.00775 2.01537 A22 2.12400 0.00355 0.00000 -0.00294 -0.00340 2.12060 A23 2.05919 -0.00196 0.00000 -0.00308 -0.00326 2.05593 A24 2.05968 -0.00241 0.00000 -0.00466 -0.00481 2.05488 A25 1.67712 0.00424 0.00000 0.05686 0.05615 1.73327 A26 1.65497 -0.00554 0.00000 -0.04245 -0.04223 1.61274 A27 1.68357 0.00294 0.00000 0.02311 0.02320 1.70678 A28 2.08565 0.00019 0.00000 -0.00212 -0.00158 2.08408 A29 2.11283 -0.00083 0.00000 -0.00386 -0.00533 2.10750 A30 2.03183 0.00000 0.00000 -0.00781 -0.00775 2.02408 D1 1.38931 -0.00868 0.00000 -0.10623 -0.10640 1.28291 D2 -1.44488 -0.00527 0.00000 -0.06605 -0.06611 -1.51098 D3 -3.12545 -0.00267 0.00000 -0.04349 -0.04376 3.11397 D4 0.32354 0.00074 0.00000 -0.00330 -0.00347 0.32008 D5 -0.33972 -0.00476 0.00000 -0.08983 -0.08984 -0.42956 D6 3.10928 -0.00135 0.00000 -0.04965 -0.04955 3.05974 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 -2.10134 0.00009 0.00000 0.00040 0.00123 -2.10011 D9 2.13433 0.00059 0.00000 0.01206 0.01328 2.14761 D10 -2.13442 -0.00059 0.00000 -0.01204 -0.01326 -2.14768 D11 2.04746 -0.00050 0.00000 -0.01165 -0.01203 2.03543 D12 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D13 2.10124 -0.00009 0.00000 -0.00038 -0.00121 2.10003 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 -2.04757 0.00050 0.00000 0.01168 0.01206 -2.03551 D16 -1.38424 0.00862 0.00000 0.10521 0.10537 -1.27887 D17 3.08544 0.00484 0.00000 0.07657 0.07675 -3.12099 D18 0.36602 0.00317 0.00000 0.05853 0.05856 0.42458 D19 1.45003 0.00513 0.00000 0.06477 0.06479 1.51482 D20 -0.36348 0.00135 0.00000 0.03613 0.03617 -0.32730 D21 -3.08289 -0.00032 0.00000 0.01810 0.01797 -3.06492 D22 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D23 2.10668 -0.00045 0.00000 -0.00180 -0.00296 2.10372 D24 -2.14183 -0.00047 0.00000 -0.01023 -0.01050 -2.15233 D25 2.14171 0.00047 0.00000 0.01025 0.01053 2.15224 D26 -2.03475 0.00002 0.00000 0.00845 0.00756 -2.02719 D27 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D28 -2.10680 0.00045 0.00000 0.00182 0.00298 -2.10381 D29 -0.00007 0.00000 0.00000 0.00002 0.00001 -0.00005 D30 2.03460 -0.00002 0.00000 -0.00841 -0.00752 2.02708 D31 1.38426 -0.00862 0.00000 -0.10521 -0.10537 1.27890 D32 -1.45003 -0.00513 0.00000 -0.06477 -0.06478 -1.51481 D33 -0.36603 -0.00317 0.00000 -0.05851 -0.05853 -0.42456 D34 3.08287 0.00032 0.00000 -0.01807 -0.01795 3.06492 D35 -3.08545 -0.00484 0.00000 -0.07655 -0.07673 3.12100 D36 0.36345 -0.00135 0.00000 -0.03611 -0.03615 0.32730 D37 -1.38926 0.00868 0.00000 0.10623 0.10641 -1.28285 D38 0.33972 0.00476 0.00000 0.08986 0.08987 0.42959 D39 3.12546 0.00267 0.00000 0.04350 0.04377 -3.11395 D40 1.44495 0.00527 0.00000 0.06605 0.06611 1.51105 D41 -3.10926 0.00135 0.00000 0.04967 0.04957 -3.05969 D42 -0.32352 -0.00074 0.00000 0.00332 0.00348 -0.32004 Item Value Threshold Converged? Maximum Force 0.008681 0.000450 NO RMS Force 0.003176 0.000300 NO Maximum Displacement 0.177335 0.001800 NO RMS Displacement 0.061906 0.001200 NO Predicted change in Energy=-8.544283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913170 -2.247138 1.411687 2 6 0 -0.513536 -0.970834 1.752839 3 6 0 -0.707328 0.093738 0.904222 4 6 0 0.870765 -0.385898 -0.619661 5 6 0 1.363012 -1.541137 -0.059188 6 6 0 0.649609 -2.722089 -0.097305 7 1 0 -0.733406 -3.073038 2.072047 8 1 0 0.229064 -0.867996 2.526141 9 1 0 2.140576 -1.448892 0.680346 10 1 0 -0.079562 -2.873017 -0.871332 11 1 0 1.033754 -3.610074 0.365746 12 1 0 -1.705662 -2.378774 0.698795 13 1 0 -0.376160 1.078679 1.170834 14 1 0 -1.487855 0.052453 0.167338 15 1 0 0.145946 -0.444173 -1.410336 16 1 0 1.424754 0.531337 -0.568292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380233 0.000000 3 C 2.404078 1.375143 0.000000 4 C 3.282226 2.808415 2.245584 0.000000 5 C 2.800519 2.670228 2.808431 1.375142 0.000000 6 C 2.223716 2.800506 3.282258 2.404071 1.380233 7 H 1.072614 2.137638 3.375346 4.127878 3.359144 8 H 2.109203 1.077045 2.105322 3.246578 2.902221 9 H 3.239971 2.902256 3.246596 2.105325 1.077045 10 H 2.509741 3.270001 3.514018 2.674364 2.124736 11 H 2.596556 3.359126 4.127899 3.375338 2.137634 12 H 1.074052 2.124728 2.674357 3.513952 3.270005 13 H 3.377491 2.134972 1.072783 2.627866 3.376553 14 H 2.677085 2.123729 1.074209 2.524799 3.273879 15 H 3.512295 3.273829 2.524798 1.074209 2.123718 16 H 4.135955 3.376556 2.627844 1.072783 2.134982 6 7 8 9 10 6 C 0.000000 7 H 2.596533 0.000000 8 H 3.239906 2.448420 0.000000 9 H 2.109207 3.582520 2.719977 0.000000 10 H 1.074052 3.021754 3.957042 3.060204 0.000000 11 H 1.072614 2.514504 3.582434 2.448415 1.820189 12 H 2.509769 1.820194 3.060198 3.957091 2.313822 13 H 4.135967 4.263398 2.447998 3.600438 4.458062 14 H 3.512389 3.737084 3.059246 3.960142 3.408886 15 H 2.677056 4.450975 3.960099 3.059242 2.498132 16 H 3.377494 4.961911 3.600461 2.448021 3.734224 11 12 13 14 15 11 H 0.000000 12 H 3.021825 0.000000 13 H 4.961898 3.734217 0.000000 14 H 4.451066 2.498150 1.815491 0.000000 15 H 3.737057 3.408748 3.042057 2.324866 0.000000 16 H 4.263402 4.458000 2.562700 3.042002 1.815492 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 1.111793 1.202790 -0.192499 2 6 0 1.335108 -0.000910 0.444901 3 6 0 1.122863 -1.201262 -0.191594 4 6 0 -1.122722 -1.201363 -0.191637 5 6 0 -1.335120 -0.001059 0.444895 6 6 0 -1.111923 1.202684 -0.192467 7 1 0 1.257137 2.131852 0.323468 8 1 0 1.359961 -0.000875 1.521660 9 1 0 -1.360016 -0.001060 1.521652 10 1 0 -1.156977 1.248081 -1.264613 11 1 0 -1.257367 2.131710 0.323534 12 1 0 1.156845 1.248144 -1.264647 13 1 0 1.281466 -2.131474 0.318713 14 1 0 1.162527 -1.249999 -1.263963 15 1 0 -1.162339 -1.250045 -1.264011 16 1 0 -1.281235 -2.131622 0.318612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5122201 3.7053354 2.3803561 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 228.3429076338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 0.000000 -0.000032 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.598027699 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 0.011174933 -0.000729751 -0.005163320 2 6 -0.012235067 0.001561941 0.001205810 3 6 0.006745931 -0.001523695 -0.001443247 4 6 -0.001752177 0.001060635 0.006760408 5 6 0.001469667 -0.002602364 -0.012027615 6 6 -0.005008046 0.004187169 0.010461673 7 1 -0.001121450 0.000496254 0.000829780 8 1 -0.004125710 0.000824202 0.002199753 9 1 0.002294231 -0.001127021 -0.003999405 10 1 0.001683819 -0.001020816 -0.001016791 11 1 0.000926340 -0.000126516 -0.001147396 12 1 -0.001255598 -0.000128872 0.001821618 13 1 0.000425017 -0.000302917 0.000469189 14 1 -0.000643874 0.000116362 0.001081860 15 1 0.001058901 -0.000399935 -0.000562524 16 1 0.000363083 -0.000284677 0.000530205 ------------------------------------------------------------------- Cartesian Forces: Max 0.012235067 RMS 0.004017111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005249786 RMS 0.001917723 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 --- -0.22076 0.00586 0.01537 0.01631 0.01953 Eigenvalues --- 0.02335 0.03886 0.05069 0.05250 0.05893 Eigenvalues --- 0.06198 0.06406 0.06639 0.06660 0.06890 Eigenvalues --- 0.07974 0.08060 0.08098 0.08119 0.08685 Eigenvalues --- 0.09214 0.09429 0.14815 0.15060 0.15077 Eigenvalues --- 0.16243 0.18632 0.30839 0.34593 0.34602 Eigenvalues --- 0.34602 0.34608 0.34619 0.34621 0.34621 Eigenvalues --- 0.34645 0.34849 0.37380 0.38196 0.40180 Eigenvalues --- 0.40219 0.480181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.58257 -0.56131 -0.17913 -0.17906 0.17627 R13 D17 D35 D20 D36 1 0.17627 0.14002 -0.13988 0.13313 -0.13306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06079 0.17627 0.00156 -0.22076 2 R2 -0.57687 -0.56131 0.00000 0.00586 3 R3 0.00449 -0.00397 0.00000 0.01537 4 R4 0.00357 -0.00397 -0.01085 0.01631 5 R5 -0.06018 -0.17913 0.00000 0.01953 6 R6 0.00009 0.01727 0.00594 0.02335 7 R7 0.57929 0.58257 0.00000 0.03886 8 R8 -0.00421 -0.00514 0.00000 0.05069 9 R9 -0.00331 -0.00163 -0.00054 0.05250 10 R10 -0.06020 -0.17906 0.00000 0.05893 11 R11 -0.00332 -0.00163 0.00000 0.06198 12 R12 -0.00422 -0.00514 -0.00203 0.06406 13 R13 0.06078 0.17627 -0.00089 0.06639 14 R14 0.00009 0.01724 0.00111 0.06660 15 R15 0.00356 -0.00397 0.00000 0.06890 16 R16 0.00448 -0.00396 0.00000 0.07974 17 A1 0.10775 0.10528 0.00003 0.08060 18 A2 -0.03401 -0.02443 0.00000 0.08098 19 A3 -0.01442 -0.02259 0.00002 0.08119 20 A4 0.04234 0.00107 0.00000 0.08685 21 A5 0.00968 0.02802 0.00023 0.09214 22 A6 -0.01469 -0.00611 0.00003 0.09429 23 A7 0.00016 -0.04130 0.00000 0.14815 24 A8 -0.01150 0.02089 0.00000 0.15060 25 A9 0.01169 0.01688 0.00057 0.15077 26 A10 -0.10969 -0.09536 -0.00533 0.16243 27 A11 0.03455 0.02681 0.00000 0.18632 28 A12 0.01357 0.02059 0.00544 0.30839 29 A13 -0.04116 -0.03013 -0.00029 0.34593 30 A14 -0.00722 -0.00081 -0.00001 0.34602 31 A15 0.01455 0.00285 -0.00001 0.34602 32 A16 -0.10984 -0.09549 -0.00022 0.34608 33 A17 -0.00700 -0.00064 0.00014 0.34619 34 A18 -0.04112 -0.03011 -0.00001 0.34621 35 A19 0.01356 0.02059 0.00003 0.34621 36 A20 0.03449 0.02679 -0.00014 0.34645 37 A21 0.01457 0.00284 0.00000 0.34849 38 A22 0.00020 -0.04125 -0.00410 0.37380 39 A23 0.01167 0.01687 -0.00001 0.38196 40 A24 -0.01152 0.02087 0.00053 0.40180 41 A25 0.10760 0.10512 0.00003 0.40219 42 A26 0.00991 0.02821 -0.00929 0.48018 43 A27 0.04238 0.00111 0.000001000.00000 44 A28 -0.01442 -0.02261 0.000001000.00000 45 A29 -0.03407 -0.02443 0.000001000.00000 46 A30 -0.01467 -0.00610 0.000001000.00000 47 D1 0.06019 0.05898 0.000001000.00000 48 D2 0.05683 0.06662 0.000001000.00000 49 D3 0.17126 0.12167 0.000001000.00000 50 D4 0.16790 0.12931 0.000001000.00000 51 D5 -0.01149 -0.03077 0.000001000.00000 52 D6 -0.01486 -0.02313 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 -0.00290 0.00190 0.000001000.00000 55 D9 0.00538 0.00307 0.000001000.00000 56 D10 -0.00545 -0.00310 0.000001000.00000 57 D11 -0.00836 -0.00119 0.000001000.00000 58 D12 -0.00008 -0.00003 0.000001000.00000 59 D13 0.00290 -0.00190 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.00827 0.00117 0.000001000.00000 62 D16 0.05649 0.04890 0.000001000.00000 63 D17 0.16795 0.14002 0.000001000.00000 64 D18 -0.01431 -0.00417 0.000001000.00000 65 D19 0.05543 0.04201 0.000001000.00000 66 D20 0.16689 0.13313 0.000001000.00000 67 D21 -0.01537 -0.01106 0.000001000.00000 68 D22 -0.00001 0.00000 0.000001000.00000 69 D23 -0.00242 0.00799 0.000001000.00000 70 D24 0.00640 0.00732 0.000001000.00000 71 D25 -0.00634 -0.00728 0.000001000.00000 72 D26 -0.00875 0.00071 0.000001000.00000 73 D27 0.00008 0.00004 0.000001000.00000 74 D28 0.00242 -0.00799 0.000001000.00000 75 D29 0.00001 0.00001 0.000001000.00000 76 D30 0.00883 -0.00066 0.000001000.00000 77 D31 -0.05625 -0.04869 0.000001000.00000 78 D32 -0.05523 -0.04187 0.000001000.00000 79 D33 0.01438 0.00426 0.000001000.00000 80 D34 0.01541 0.01108 0.000001000.00000 81 D35 -0.16778 -0.13988 0.000001000.00000 82 D36 -0.16676 -0.13306 0.000001000.00000 83 D37 -0.06043 -0.05915 0.000001000.00000 84 D38 0.01143 0.03071 0.000001000.00000 85 D39 -0.17143 -0.12178 0.000001000.00000 86 D40 -0.05703 -0.06672 0.000001000.00000 87 D41 0.01483 0.02314 0.000001000.00000 88 D42 -0.16803 -0.12936 0.000001000.00000 RFO step: Lambda0=1.102709476D-05 Lambda=-6.82941623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.05723907 RMS(Int)= 0.00245771 Iteration 2 RMS(Cart)= 0.00345417 RMS(Int)= 0.00068426 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00068423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60826 -0.00163 0.00000 0.00098 0.00099 2.60925 R2 4.20221 -0.00024 0.00000 -0.16674 -0.16672 4.03549 R3 2.02695 -0.00006 0.00000 0.00094 0.00094 2.02788 R4 2.02966 -0.00027 0.00000 -0.00040 -0.00040 2.02927 R5 2.59864 -0.00204 0.00000 0.00462 0.00461 2.60326 R6 2.03532 -0.00119 0.00000 0.00052 0.00052 2.03584 R7 4.24354 0.00172 0.00000 -0.19017 -0.19020 4.05334 R8 2.02727 -0.00003 0.00000 0.00010 0.00010 2.02737 R9 2.02996 -0.00028 0.00000 -0.00161 -0.00161 2.02835 R10 2.59864 -0.00204 0.00000 0.00463 0.00462 2.60326 R11 2.02996 -0.00028 0.00000 -0.00161 -0.00161 2.02835 R12 2.02727 -0.00003 0.00000 0.00010 0.00010 2.02737 R13 2.60826 -0.00163 0.00000 0.00098 0.00099 2.60925 R14 2.03532 -0.00119 0.00000 0.00052 0.00052 2.03584 R15 2.02966 -0.00027 0.00000 -0.00040 -0.00040 2.02927 R16 2.02695 -0.00006 0.00000 0.00094 0.00094 2.02788 A1 1.73326 0.00258 0.00000 0.05964 0.05883 1.79209 A2 2.10751 -0.00085 0.00000 -0.01029 -0.01300 2.09451 A3 2.08406 -0.00014 0.00000 -0.00769 -0.00816 2.07591 A4 1.70675 0.00238 0.00000 0.03892 0.03909 1.74584 A5 1.61277 -0.00231 0.00000 -0.01913 -0.01863 1.59414 A6 2.02409 -0.00009 0.00000 -0.01398 -0.01450 2.00958 A7 2.12061 0.00162 0.00000 -0.01154 -0.01206 2.10854 A8 2.05487 -0.00114 0.00000 -0.00073 -0.00081 2.05406 A9 2.05593 -0.00099 0.00000 0.00117 0.00106 2.05699 A10 1.72581 0.00223 0.00000 0.06413 0.06328 1.78908 A11 2.11051 -0.00070 0.00000 -0.00844 -0.01009 2.10042 A12 2.08975 -0.00028 0.00000 -0.00882 -0.00835 2.08139 A13 1.71915 0.00178 0.00000 0.02057 0.02072 1.73987 A14 1.60771 -0.00275 0.00000 -0.03933 -0.03876 1.56895 A15 2.01537 0.00044 0.00000 -0.00179 -0.00190 2.01347 A16 1.72582 0.00222 0.00000 0.06414 0.06328 1.78911 A17 1.60771 -0.00275 0.00000 -0.03936 -0.03879 1.56892 A18 1.71913 0.00178 0.00000 0.02058 0.02073 1.73985 A19 2.08973 -0.00028 0.00000 -0.00880 -0.00834 2.08139 A20 2.11053 -0.00070 0.00000 -0.00845 -0.01010 2.10043 A21 2.01537 0.00044 0.00000 -0.00179 -0.00190 2.01347 A22 2.12060 0.00162 0.00000 -0.01154 -0.01206 2.10853 A23 2.05593 -0.00099 0.00000 0.00117 0.00107 2.05700 A24 2.05488 -0.00114 0.00000 -0.00074 -0.00082 2.05406 A25 1.73327 0.00258 0.00000 0.05964 0.05883 1.79210 A26 1.61274 -0.00231 0.00000 -0.01911 -0.01861 1.59413 A27 1.70678 0.00238 0.00000 0.03891 0.03908 1.74585 A28 2.08408 -0.00014 0.00000 -0.00770 -0.00817 2.07591 A29 2.10750 -0.00085 0.00000 -0.01028 -0.01299 2.09451 A30 2.02408 -0.00009 0.00000 -0.01397 -0.01450 2.00958 D1 1.28291 -0.00507 0.00000 -0.11549 -0.11557 1.16733 D2 -1.51098 -0.00319 0.00000 -0.07982 -0.07979 -1.59077 D3 3.11397 -0.00077 0.00000 -0.03249 -0.03311 3.08086 D4 0.32008 0.00111 0.00000 0.00318 0.00268 0.32276 D5 -0.42956 -0.00385 0.00000 -0.12650 -0.12623 -0.55579 D6 3.05974 -0.00197 0.00000 -0.09083 -0.09044 2.96929 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -2.10011 0.00027 0.00000 0.00337 0.00409 -2.09602 D9 2.14761 0.00048 0.00000 0.01640 0.01797 2.16558 D10 -2.14768 -0.00048 0.00000 -0.01637 -0.01794 -2.16562 D11 2.03543 -0.00022 0.00000 -0.01301 -0.01386 2.02157 D12 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D13 2.10003 -0.00027 0.00000 -0.00334 -0.00406 2.09597 D14 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D15 -2.03551 0.00022 0.00000 0.01305 0.01390 -2.02161 D16 -1.27887 0.00525 0.00000 0.11298 0.11313 -1.16574 D17 -3.12099 0.00185 0.00000 0.04818 0.04860 -3.07240 D18 0.42458 0.00328 0.00000 0.10299 0.10286 0.52744 D19 1.51482 0.00334 0.00000 0.07693 0.07692 1.59173 D20 -0.32730 -0.00006 0.00000 0.01212 0.01239 -0.31492 D21 -3.06492 0.00137 0.00000 0.06694 0.06665 -2.99827 D22 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D23 2.10372 -0.00054 0.00000 -0.00831 -0.00916 2.09456 D24 -2.15233 -0.00040 0.00000 -0.01504 -0.01631 -2.16865 D25 2.15224 0.00040 0.00000 0.01508 0.01636 2.16859 D26 -2.02719 -0.00014 0.00000 0.00675 0.00717 -2.02001 D27 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D28 -2.10381 0.00054 0.00000 0.00835 0.00921 -2.09461 D29 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00003 D30 2.02708 0.00014 0.00000 -0.00670 -0.00712 2.01995 D31 1.27890 -0.00525 0.00000 -0.11301 -0.11315 1.16574 D32 -1.51481 -0.00334 0.00000 -0.07694 -0.07693 -1.59174 D33 -0.42456 -0.00328 0.00000 -0.10299 -0.10286 -0.52742 D34 3.06492 -0.00137 0.00000 -0.06692 -0.06663 2.99829 D35 3.12100 -0.00185 0.00000 -0.04819 -0.04861 3.07240 D36 0.32730 0.00006 0.00000 -0.01212 -0.01238 0.31492 D37 -1.28285 0.00507 0.00000 0.11549 0.11557 -1.16728 D38 0.42959 0.00385 0.00000 0.12652 0.12625 0.55584 D39 -3.11395 0.00077 0.00000 0.03250 0.03312 -3.08083 D40 1.51105 0.00319 0.00000 0.07981 0.07977 1.59082 D41 -3.05969 0.00197 0.00000 0.09084 0.09045 -2.96924 D42 -0.32004 -0.00111 0.00000 -0.00318 -0.00268 -0.32272 Item Value Threshold Converged? Maximum Force 0.005250 0.000450 NO RMS Force 0.001918 0.000300 NO Maximum Displacement 0.218295 0.001800 NO RMS Displacement 0.056980 0.001200 NO Predicted change in Energy=-4.261446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875940 -2.252299 1.386862 2 6 0 -0.551086 -0.964554 1.764575 3 6 0 -0.666607 0.081784 0.875997 4 6 0 0.840768 -0.376349 -0.579574 5 6 0 1.375634 -1.550115 -0.095901 6 6 0 0.624827 -2.708408 -0.062272 7 1 0 -0.728339 -3.065662 2.071126 8 1 0 0.113547 -0.841521 2.603470 9 1 0 2.220863 -1.481955 0.568601 10 1 0 -0.119398 -2.867433 -0.819883 11 1 0 1.035124 -3.601595 0.368351 12 1 0 -1.655387 -2.400595 0.663255 13 1 0 -0.352526 1.068456 1.156728 14 1 0 -1.416893 0.038738 0.109631 15 1 0 0.087666 -0.418571 -1.343218 16 1 0 1.408549 0.533227 -0.543867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380755 0.000000 3 C 2.398488 1.377584 0.000000 4 C 3.214521 2.788957 2.144937 0.000000 5 C 2.785899 2.741624 2.788983 1.377588 0.000000 6 C 2.135492 2.785887 3.214548 2.398486 1.380755 7 H 1.073109 2.130739 3.367278 4.089098 3.379289 8 H 2.109387 1.077320 2.108386 3.298030 3.062935 9 H 3.294415 3.062965 3.298068 2.108395 1.077321 10 H 2.412565 3.238322 3.445770 2.680517 2.120047 11 H 2.551496 3.379273 4.089117 3.367277 2.130739 12 H 1.073841 2.120047 2.680513 3.445720 3.238320 13 H 3.369620 2.131205 1.072837 2.554634 3.378243 14 H 2.678208 2.120154 1.073359 2.396735 3.219457 15 H 3.427015 3.219392 2.396706 1.073359 2.120154 16 H 4.087268 3.378228 2.554621 1.072836 2.131214 6 7 8 9 10 6 C 0.000000 7 H 2.551485 0.000000 8 H 3.294367 2.436999 0.000000 9 H 2.109388 3.669265 2.998604 0.000000 10 H 1.073841 2.961088 3.984712 3.053565 0.000000 11 H 1.073109 2.509277 3.669205 2.436996 1.812131 12 H 2.412574 1.812135 3.053567 3.984742 2.185612 13 H 4.087282 4.250682 2.440963 3.670533 4.410506 14 H 3.427095 3.736157 3.055541 3.969436 3.315617 15 H 2.678193 4.396670 3.969371 3.055547 2.512704 16 H 3.369622 4.935230 3.670517 2.440983 3.738355 11 12 13 14 15 11 H 0.000000 12 H 2.961118 0.000000 13 H 4.935229 3.738352 0.000000 14 H 4.396743 2.512712 1.813728 0.000000 15 H 3.736147 3.315507 2.941895 2.140935 0.000000 16 H 4.250688 4.410460 2.505968 2.941888 1.813730 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 1.067669 1.199643 -0.183605 2 6 0 1.370803 -0.000817 0.427533 3 6 0 1.072553 -1.198841 -0.183634 4 6 0 -1.072384 -1.198966 -0.183660 5 6 0 -1.370821 -0.000992 0.427522 6 6 0 -1.067823 1.199516 -0.183590 7 1 0 1.254504 2.124403 0.327741 8 1 0 1.499272 0.000374 1.497165 9 1 0 -1.499332 0.000169 1.497150 10 1 0 -1.092889 1.257820 -1.255554 11 1 0 -1.254773 2.124244 0.327772 12 1 0 1.092723 1.257925 -1.255571 13 1 0 1.253124 -2.126277 0.324533 14 1 0 1.070584 -1.254690 -1.255538 15 1 0 -1.070351 -1.254783 -1.255565 16 1 0 -1.252845 -2.126442 0.324474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568372 3.8012302 2.4151271 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 229.6918714898 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000000 -0.000005 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.601965763 A.U. after 13 cycles NFock= 13 Conv=0.11D-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 0.003989843 -0.003053110 -0.001406089 2 6 -0.003714967 0.001975656 -0.000296697 3 6 0.002459748 0.000630703 0.001215410 4 6 0.001378716 0.000958171 0.002259572 5 6 0.000263389 0.000769566 -0.004138982 6 6 -0.002209640 -0.001170166 0.004577649 7 1 -0.000889762 -0.000116670 0.000649540 8 1 -0.002331036 0.000538621 0.000376374 9 1 0.000491263 -0.000318383 -0.002349760 10 1 0.001507199 -0.000840117 -0.001363297 11 1 0.000574015 -0.000561335 -0.000763401 12 1 -0.001534777 0.000084105 0.001574217 13 1 -0.000883838 0.000527917 0.000688461 14 1 -0.002388206 0.001020471 0.002311600 15 1 0.002483117 -0.000459676 -0.002392424 16 1 0.000804937 0.000014249 -0.000942174 ------------------------------------------------------------------- Cartesian Forces: Max 0.004577649 RMS 0.001808423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005855452 RMS 0.001240665 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 --- -0.22026 0.00581 0.01423 0.01589 0.01970 Eigenvalues --- 0.02421 0.04035 0.04976 0.05167 0.06203 Eigenvalues --- 0.06225 0.06322 0.06465 0.06541 0.06955 Eigenvalues --- 0.07897 0.08183 0.08273 0.08289 0.08660 Eigenvalues --- 0.09699 0.09860 0.14874 0.14879 0.15718 Eigenvalues --- 0.16376 0.19067 0.30608 0.34594 0.34602 Eigenvalues --- 0.34602 0.34608 0.34619 0.34621 0.34621 Eigenvalues --- 0.34647 0.34849 0.37339 0.38197 0.40130 Eigenvalues --- 0.40250 0.479101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.57556 -0.57476 -0.17805 -0.17797 0.17552 R13 D17 D35 D20 D36 1 0.17551 0.13969 -0.13955 0.13183 -0.13176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06031 0.17552 0.00317 -0.22026 2 R2 -0.57829 -0.57476 0.00000 0.00581 3 R3 0.00446 -0.00395 0.00000 0.01423 4 R4 0.00355 -0.00399 0.00323 0.01589 5 R5 -0.05983 -0.17805 0.00000 0.01970 6 R6 0.00007 0.01739 0.00123 0.02421 7 R7 0.58125 0.57556 0.00000 0.04035 8 R8 -0.00424 -0.00517 0.00030 0.04976 9 R9 -0.00334 -0.00171 0.00000 0.05167 10 R10 -0.05985 -0.17797 -0.00080 0.06203 11 R11 -0.00335 -0.00170 0.00004 0.06225 12 R12 -0.00425 -0.00517 0.00000 0.06322 13 R13 0.06029 0.17551 -0.00069 0.06465 14 R14 0.00007 0.01736 0.00000 0.06541 15 R15 0.00354 -0.00399 0.00405 0.06955 16 R16 0.00445 -0.00394 0.00000 0.07897 17 A1 0.10788 0.10787 0.00066 0.08183 18 A2 -0.04271 -0.03153 -0.00001 0.08273 19 A3 -0.01804 -0.02600 0.00211 0.08289 20 A4 0.04367 0.00441 0.00000 0.08660 21 A5 0.00964 0.02646 0.00118 0.09699 22 A6 -0.01747 -0.00989 0.00210 0.09860 23 A7 0.00016 -0.04017 -0.00010 0.14874 24 A8 -0.01048 0.02036 0.00000 0.14879 25 A9 0.01067 0.01543 0.00000 0.15718 26 A10 -0.10976 -0.08796 -0.00065 0.16376 27 A11 0.04129 0.03010 0.00000 0.19067 28 A12 0.01504 0.02158 0.00602 0.30608 29 A13 -0.04256 -0.03264 0.00012 0.34594 30 A14 -0.00748 -0.00391 0.00000 0.34602 31 A15 0.01558 0.00443 0.00001 0.34602 32 A16 -0.10991 -0.08809 -0.00006 0.34608 33 A17 -0.00726 -0.00374 0.00028 0.34619 34 A18 -0.04252 -0.03261 0.00001 0.34621 35 A19 0.01503 0.02158 0.00008 0.34621 36 A20 0.04123 0.03008 0.00061 0.34647 37 A21 0.01560 0.00443 0.00000 0.34849 38 A22 0.00022 -0.04011 -0.00556 0.37339 39 A23 0.01065 0.01541 -0.00002 0.38197 40 A24 -0.01050 0.02034 0.00345 0.40130 41 A25 0.10773 0.10770 0.00004 0.40250 42 A26 0.00986 0.02664 -0.00229 0.47910 43 A27 0.04372 0.00445 0.000001000.00000 44 A28 -0.01804 -0.02602 0.000001000.00000 45 A29 -0.04278 -0.03153 0.000001000.00000 46 A30 -0.01745 -0.00989 0.000001000.00000 47 D1 0.05867 0.05122 0.000001000.00000 48 D2 0.05540 0.06008 0.000001000.00000 49 D3 0.16852 0.11745 0.000001000.00000 50 D4 0.16525 0.12631 0.000001000.00000 51 D5 -0.01120 -0.03607 0.000001000.00000 52 D6 -0.01447 -0.02721 0.000001000.00000 53 D7 0.00002 0.00000 0.000001000.00000 54 D8 -0.00092 0.00276 0.000001000.00000 55 D9 0.00998 0.00683 0.000001000.00000 56 D10 -0.01004 -0.00686 0.000001000.00000 57 D11 -0.01098 -0.00410 0.000001000.00000 58 D12 -0.00008 -0.00003 0.000001000.00000 59 D13 0.00093 -0.00274 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.01089 0.00408 0.000001000.00000 62 D16 0.05498 0.05112 0.000001000.00000 63 D17 0.16614 0.13969 0.000001000.00000 64 D18 -0.01440 0.00076 0.000001000.00000 65 D19 0.05375 0.04326 0.000001000.00000 66 D20 0.16491 0.13183 0.000001000.00000 67 D21 -0.01564 -0.00709 0.000001000.00000 68 D22 -0.00002 -0.00001 0.000001000.00000 69 D23 -0.00020 0.01021 0.000001000.00000 70 D24 0.01090 0.01139 0.000001000.00000 71 D25 -0.01084 -0.01136 0.000001000.00000 72 D26 -0.01102 -0.00114 0.000001000.00000 73 D27 0.00008 0.00005 0.000001000.00000 74 D28 0.00019 -0.01020 0.000001000.00000 75 D29 0.00001 0.00001 0.000001000.00000 76 D30 0.01111 0.00120 0.000001000.00000 77 D31 -0.05474 -0.05091 0.000001000.00000 78 D32 -0.05354 -0.04312 0.000001000.00000 79 D33 0.01447 -0.00068 0.000001000.00000 80 D34 0.01567 0.00711 0.000001000.00000 81 D35 -0.16598 -0.13955 0.000001000.00000 82 D36 -0.16478 -0.13176 0.000001000.00000 83 D37 -0.05890 -0.05139 0.000001000.00000 84 D38 0.01114 0.03601 0.000001000.00000 85 D39 -0.16868 -0.11755 0.000001000.00000 86 D40 -0.05561 -0.06018 0.000001000.00000 87 D41 0.01443 0.02722 0.000001000.00000 88 D42 -0.16539 -0.12635 0.000001000.00000 RFO step: Lambda0=4.566098678D-05 Lambda=-1.27769984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01633683 RMS(Int)= 0.00032499 Iteration 2 RMS(Cart)= 0.00029597 RMS(Int)= 0.00022146 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60925 0.00265 0.00000 0.00560 0.00560 2.61485 R2 4.03549 0.00168 0.00000 -0.02446 -0.02444 4.01105 R3 2.02788 0.00038 0.00000 0.00173 0.00173 2.02961 R4 2.02927 0.00004 0.00000 0.00047 0.00047 2.02974 R5 2.60326 0.00027 0.00000 0.01021 0.01021 2.61347 R6 2.03584 -0.00108 0.00000 -0.00056 -0.00056 2.03528 R7 4.05334 0.00586 0.00000 -0.04071 -0.04073 4.01261 R8 2.02737 0.00041 0.00000 0.00167 0.00167 2.02904 R9 2.02835 -0.00002 0.00000 -0.00009 -0.00009 2.02827 R10 2.60326 0.00027 0.00000 0.01021 0.01020 2.61346 R11 2.02835 -0.00002 0.00000 -0.00009 -0.00009 2.02827 R12 2.02737 0.00041 0.00000 0.00167 0.00167 2.02904 R13 2.60925 0.00266 0.00000 0.00560 0.00560 2.61485 R14 2.03584 -0.00108 0.00000 -0.00056 -0.00056 2.03528 R15 2.02927 0.00004 0.00000 0.00047 0.00047 2.02974 R16 2.02788 0.00038 0.00000 0.00173 0.00173 2.02961 A1 1.79209 0.00022 0.00000 0.01024 0.01013 1.80221 A2 2.09451 -0.00024 0.00000 -0.00428 -0.00451 2.09000 A3 2.07591 -0.00036 0.00000 -0.00508 -0.00537 2.07053 A4 1.74584 0.00099 0.00000 0.01241 0.01249 1.75834 A5 1.59414 0.00064 0.00000 0.01769 0.01772 1.61186 A6 2.00958 -0.00028 0.00000 -0.00996 -0.01029 1.99929 A7 2.10854 0.00273 0.00000 0.00492 0.00483 2.11338 A8 2.05406 -0.00126 0.00000 -0.00137 -0.00134 2.05272 A9 2.05699 -0.00147 0.00000 -0.00212 -0.00209 2.05490 A10 1.78908 -0.00039 0.00000 0.01307 0.01295 1.80203 A11 2.10042 -0.00021 0.00000 -0.00624 -0.00682 2.09360 A12 2.08139 -0.00063 0.00000 -0.01062 -0.01130 2.07009 A13 1.73987 0.00152 0.00000 0.02050 0.02063 1.76049 A14 1.56895 0.00140 0.00000 0.02929 0.02941 1.59836 A15 2.01347 -0.00027 0.00000 -0.01091 -0.01179 2.00167 A16 1.78911 -0.00039 0.00000 0.01306 0.01294 1.80205 A17 1.56892 0.00140 0.00000 0.02929 0.02941 1.59833 A18 1.73985 0.00152 0.00000 0.02051 0.02064 1.76049 A19 2.08139 -0.00063 0.00000 -0.01062 -0.01130 2.07008 A20 2.10043 -0.00021 0.00000 -0.00625 -0.00683 2.09360 A21 2.01347 -0.00027 0.00000 -0.01091 -0.01179 2.00168 A22 2.10853 0.00273 0.00000 0.00492 0.00483 2.11337 A23 2.05700 -0.00147 0.00000 -0.00213 -0.00209 2.05491 A24 2.05406 -0.00126 0.00000 -0.00137 -0.00134 2.05272 A25 1.79210 0.00022 0.00000 0.01024 0.01013 1.80223 A26 1.59413 0.00064 0.00000 0.01768 0.01772 1.61185 A27 1.74585 0.00099 0.00000 0.01240 0.01248 1.75834 A28 2.07591 -0.00036 0.00000 -0.00508 -0.00537 2.07053 A29 2.09451 -0.00024 0.00000 -0.00428 -0.00452 2.09000 A30 2.00958 -0.00028 0.00000 -0.00996 -0.01029 1.99928 D1 1.16733 -0.00103 0.00000 -0.02665 -0.02671 1.14063 D2 -1.59077 -0.00068 0.00000 -0.03026 -0.03028 -1.62105 D3 3.08086 0.00024 0.00000 -0.00609 -0.00621 3.07465 D4 0.32276 0.00059 0.00000 -0.00971 -0.00979 0.31297 D5 -0.55579 -0.00181 0.00000 -0.05209 -0.05202 -0.60781 D6 2.96929 -0.00146 0.00000 -0.05570 -0.05560 2.91370 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09602 0.00016 0.00000 -0.00115 -0.00117 -2.09719 D9 2.16558 0.00020 0.00000 0.00397 0.00395 2.16953 D10 -2.16562 -0.00020 0.00000 -0.00392 -0.00390 -2.16952 D11 2.02157 -0.00004 0.00000 -0.00510 -0.00510 2.01647 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D13 2.09597 -0.00016 0.00000 0.00120 0.00122 2.09719 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.02161 0.00004 0.00000 0.00514 0.00514 -2.01647 D16 -1.16574 0.00135 0.00000 0.02512 0.02521 -1.14053 D17 -3.07240 -0.00018 0.00000 -0.00665 -0.00642 -3.07882 D18 0.52744 0.00259 0.00000 0.06439 0.06418 0.59162 D19 1.59173 0.00104 0.00000 0.02890 0.02895 1.62069 D20 -0.31492 -0.00048 0.00000 -0.00287 -0.00268 -0.31760 D21 -2.99827 0.00229 0.00000 0.06817 0.06792 -2.93035 D22 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D23 2.09456 -0.00034 0.00000 -0.00182 -0.00181 2.09275 D24 -2.16865 -0.00022 0.00000 -0.00575 -0.00567 -2.17432 D25 2.16859 0.00022 0.00000 0.00581 0.00573 2.17432 D26 -2.02001 -0.00012 0.00000 0.00396 0.00389 -2.01612 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D28 -2.09461 0.00034 0.00000 0.00187 0.00186 -2.09274 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.01995 0.00012 0.00000 -0.00391 -0.00384 2.01612 D31 1.16574 -0.00135 0.00000 -0.02514 -0.02524 1.14050 D32 -1.59174 -0.00104 0.00000 -0.02893 -0.02898 -1.62072 D33 -0.52742 -0.00259 0.00000 -0.06442 -0.06421 -0.59163 D34 2.99829 -0.00229 0.00000 -0.06820 -0.06795 2.93034 D35 3.07240 0.00018 0.00000 0.00664 0.00640 3.07880 D36 0.31492 0.00048 0.00000 0.00286 0.00266 0.31758 D37 -1.16728 0.00103 0.00000 0.02662 0.02668 -1.14060 D38 0.55584 0.00181 0.00000 0.05206 0.05199 0.60783 D39 -3.08083 -0.00024 0.00000 0.00607 0.00619 -3.07463 D40 1.59082 0.00068 0.00000 0.03023 0.03025 1.62108 D41 -2.96924 0.00146 0.00000 0.05567 0.05557 -2.91368 D42 -0.32272 -0.00059 0.00000 0.00969 0.00977 -0.31296 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.069665 0.001800 NO RMS Displacement 0.016370 0.001200 NO Predicted change in Energy=-6.371192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870426 -2.258011 1.384844 2 6 0 -0.561628 -0.963870 1.765004 3 6 0 -0.656700 0.085491 0.869205 4 6 0 0.835545 -0.368026 -0.571726 5 6 0 1.376118 -1.552781 -0.106122 6 6 0 0.621235 -2.711347 -0.055531 7 1 0 -0.730169 -3.065264 2.079246 8 1 0 0.076682 -0.834418 2.622780 9 1 0 2.240956 -1.492180 0.532909 10 1 0 -0.109801 -2.883285 -0.823445 11 1 0 1.042937 -3.604139 0.367096 12 1 0 -1.663433 -2.411114 0.676770 13 1 0 -0.357630 1.072941 1.166490 14 1 0 -1.427931 0.056179 0.123320 15 1 0 0.105865 -0.409969 -1.357733 16 1 0 1.419180 0.532942 -0.549228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.409059 1.382987 0.000000 4 C 3.211004 2.787011 2.123383 0.000000 5 C 2.786986 2.757315 2.787032 1.382986 0.000000 6 C 2.122558 2.786968 3.211006 2.409053 1.383720 7 H 1.074022 2.131434 3.375923 4.093190 3.391148 8 H 2.110952 1.077023 2.111660 3.316363 3.106684 9 H 3.315568 3.106711 3.316407 2.111663 1.077023 10 H 2.417863 3.253978 3.460895 2.698809 2.119611 11 H 2.551241 3.391135 4.093195 3.375918 2.131435 12 H 1.074090 2.119609 2.698810 3.460902 3.254001 13 H 3.377259 2.132706 1.073723 2.553713 3.394089 14 H 2.694017 2.118043 1.073313 2.405486 3.241000 15 H 3.448207 3.240963 2.405460 1.073312 2.118039 16 H 4.095406 3.394071 2.553712 1.073722 2.132706 6 7 8 9 10 6 C 0.000000 7 H 2.551240 0.000000 8 H 3.315532 2.433745 0.000000 9 H 2.110954 3.700451 3.079658 0.000000 10 H 1.074090 2.973818 4.013615 3.049743 0.000000 11 H 1.074022 2.523044 3.700421 2.433745 1.807159 12 H 2.417874 1.807162 3.049742 4.013651 2.210739 13 H 4.095406 4.254016 2.438734 3.705931 4.435425 14 H 3.448227 3.749123 3.050299 4.003238 3.357719 15 H 2.694007 4.422937 4.003186 3.050299 2.539541 16 H 3.377256 4.947289 3.705888 2.438741 3.752810 11 12 13 14 15 11 H 0.000000 12 H 2.973827 0.000000 13 H 4.947292 3.752810 0.000000 14 H 4.422956 2.539548 1.807638 0.000000 15 H 3.749114 3.357708 2.964044 2.182508 0.000000 16 H 4.254015 4.435430 2.528308 2.964062 1.807639 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 1.061272 1.204438 -0.181008 2 6 0 1.378649 -0.000353 0.421012 3 6 0 1.061706 -1.204621 -0.180603 4 6 0 -1.061678 -1.204636 -0.180604 5 6 0 -1.378666 -0.000376 0.421000 6 6 0 -1.061286 1.204418 -0.181016 7 1 0 1.261504 2.126034 0.332890 8 1 0 1.539801 0.000896 1.485909 9 1 0 -1.539857 0.000875 1.485892 10 1 0 -1.105367 1.271979 -1.252072 11 1 0 -1.261540 2.126013 0.332876 12 1 0 1.105372 1.271998 -1.252063 13 1 0 1.264175 -2.127979 0.328608 14 1 0 1.091284 -1.267510 -1.251663 15 1 0 -1.091224 -1.267522 -1.251665 16 1 0 -1.264133 -2.128000 0.328601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363511 3.8056166 2.4048202 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 229.3569352122 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000000 0.000028 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602636410 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000777791 0.000865916 0.001272692 2 6 -0.002625686 0.000673272 -0.000767800 3 6 0.000144140 -0.001107692 0.002839736 4 6 0.002375850 -0.001784553 0.000681003 5 6 -0.000563136 0.000044567 -0.002757753 6 6 0.001483757 0.000650122 0.000590268 7 1 -0.000093776 0.000294115 0.000345581 8 1 -0.000583757 0.000138672 -0.000445072 9 1 -0.000390617 0.000080144 -0.000632000 10 1 -0.000523969 0.000045221 0.000043793 11 1 0.000417019 0.000138887 -0.000147457 12 1 0.000048762 -0.000129299 -0.000509253 13 1 0.000069651 -0.000041866 0.000483882 14 1 -0.000842648 0.000250905 -0.000219272 15 1 -0.000143529 0.000038919 -0.000894609 16 1 0.000450148 -0.000157329 0.000116262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839736 RMS 0.000964383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937674 RMS 0.000644817 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 --- -0.21962 0.00581 0.01395 0.01586 0.01962 Eigenvalues --- 0.02373 0.04094 0.04866 0.05259 0.06058 Eigenvalues --- 0.06229 0.06416 0.06547 0.06590 0.07041 Eigenvalues --- 0.07868 0.08170 0.08228 0.08251 0.08629 Eigenvalues --- 0.09858 0.09972 0.14905 0.14913 0.15890 Eigenvalues --- 0.16441 0.19178 0.30391 0.34597 0.34602 Eigenvalues --- 0.34602 0.34609 0.34620 0.34621 0.34622 Eigenvalues --- 0.34646 0.34849 0.37251 0.38183 0.40108 Eigenvalues --- 0.40286 0.478491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58137 -0.57124 0.17668 0.17661 -0.17613 R13 D17 D35 D20 D36 1 -0.17612 -0.13782 0.13769 -0.13083 0.13076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05987 -0.17613 -0.00111 -0.21962 2 R2 -0.58065 0.58137 0.00000 0.00581 3 R3 0.00435 0.00384 0.00000 0.01395 4 R4 0.00345 0.00409 -0.00070 0.01586 5 R5 -0.05986 0.17668 0.00000 0.01962 6 R6 0.00000 -0.01763 0.00050 0.02373 7 R7 0.58056 -0.57124 0.00000 0.04094 8 R8 -0.00435 0.00512 -0.00061 0.04866 9 R9 -0.00344 0.00200 0.00000 0.05259 10 R10 -0.05988 0.17661 0.00061 0.06058 11 R11 -0.00345 0.00199 0.00000 0.06229 12 R12 -0.00436 0.00511 0.00000 0.06416 13 R13 0.05985 -0.17612 -0.00032 0.06547 14 R14 0.00000 -0.01760 0.00000 0.06590 15 R15 0.00344 0.00409 0.00001 0.07041 16 R16 0.00435 0.00383 0.00000 0.07868 17 A1 0.10880 -0.10885 -0.00014 0.08170 18 A2 -0.04543 0.03408 0.00009 0.08228 19 A3 -0.02071 0.02896 0.00000 0.08251 20 A4 0.04442 -0.00618 0.00000 0.08629 21 A5 0.00851 -0.02812 0.00012 0.09858 22 A6 -0.01943 0.01276 0.00002 0.09972 23 A7 -0.00008 0.03978 -0.00001 0.14905 24 A8 -0.01024 -0.02056 0.00000 0.14913 25 A9 0.01030 -0.01517 0.00000 0.15890 26 A10 -0.10858 0.08587 -0.00175 0.16441 27 A11 0.04543 -0.03256 0.00000 0.19178 28 A12 0.01946 -0.02369 0.00178 0.30391 29 A13 -0.04403 0.03222 0.00099 0.34597 30 A14 -0.00893 0.00152 0.00002 0.34602 31 A15 0.01874 -0.00586 0.00005 0.34602 32 A16 -0.10873 0.08600 0.00053 0.34609 33 A17 -0.00871 0.00136 -0.00038 0.34620 34 A18 -0.04398 0.03220 0.00000 0.34621 35 A19 0.01946 -0.02369 -0.00025 0.34622 36 A20 0.04537 -0.03255 0.00000 0.34646 37 A21 0.01875 -0.00585 0.00000 0.34849 38 A22 -0.00001 0.03971 -0.00104 0.37251 39 A23 0.01027 -0.01516 -0.00001 0.38183 40 A24 -0.01027 -0.02053 0.00054 0.40108 41 A25 0.10866 -0.10868 0.00001 0.40286 42 A26 0.00873 -0.02830 -0.00497 0.47849 43 A27 0.04447 -0.00623 0.000001000.00000 44 A28 -0.02071 0.02899 0.000001000.00000 45 A29 -0.04550 0.03407 0.000001000.00000 46 A30 -0.01942 0.01276 0.000001000.00000 47 D1 0.05562 -0.04772 0.000001000.00000 48 D2 0.05353 -0.05581 0.000001000.00000 49 D3 0.16581 -0.11571 0.000001000.00000 50 D4 0.16372 -0.12380 0.000001000.00000 51 D5 -0.01245 0.04090 0.000001000.00000 52 D6 -0.01455 0.03281 0.000001000.00000 53 D7 0.00003 -0.00001 0.000001000.00000 54 D8 -0.00098 -0.00183 0.000001000.00000 55 D9 0.01090 -0.00758 0.000001000.00000 56 D10 -0.01095 0.00760 0.000001000.00000 57 D11 -0.01196 0.00578 0.000001000.00000 58 D12 -0.00008 0.00003 0.000001000.00000 59 D13 0.00100 0.00181 0.000001000.00000 60 D14 -0.00001 -0.00001 0.000001000.00000 61 D15 0.01187 -0.00576 0.000001000.00000 62 D16 0.05596 -0.05224 0.000001000.00000 63 D17 0.16626 -0.13782 0.000001000.00000 64 D18 -0.01241 -0.00746 0.000001000.00000 65 D19 0.05375 -0.04525 0.000001000.00000 66 D20 0.16405 -0.13083 0.000001000.00000 67 D21 -0.01462 -0.00046 0.000001000.00000 68 D22 -0.00003 0.00001 0.000001000.00000 69 D23 -0.00046 -0.00988 0.000001000.00000 70 D24 0.01144 -0.01164 0.000001000.00000 71 D25 -0.01138 0.01161 0.000001000.00000 72 D26 -0.01181 0.00171 0.000001000.00000 73 D27 0.00008 -0.00005 0.000001000.00000 74 D28 0.00044 0.00988 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.01190 -0.00178 0.000001000.00000 77 D31 -0.05573 0.05204 0.000001000.00000 78 D32 -0.05355 0.04511 0.000001000.00000 79 D33 0.01247 0.00737 0.000001000.00000 80 D34 0.01465 0.00044 0.000001000.00000 81 D35 -0.16610 0.13769 0.000001000.00000 82 D36 -0.16392 0.13076 0.000001000.00000 83 D37 -0.05586 0.04788 0.000001000.00000 84 D38 0.01239 -0.04085 0.000001000.00000 85 D39 -0.16597 0.11581 0.000001000.00000 86 D40 -0.05373 0.05591 0.000001000.00000 87 D41 0.01452 -0.03282 0.000001000.00000 88 D42 -0.16385 0.12384 0.000001000.00000 RFO step: Lambda0=5.615334949D-06 Lambda=-1.45497388D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568296 RMS(Int)= 0.00003092 Iteration 2 RMS(Cart)= 0.00003683 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 -0.00109 0.00000 -0.00284 -0.00284 2.61201 R2 4.01105 0.00148 0.00000 -0.00018 -0.00018 4.01088 R3 2.02961 -0.00001 0.00000 0.00022 0.00022 2.02983 R4 2.02974 0.00032 0.00000 0.00127 0.00127 2.03101 R5 2.61347 -0.00198 0.00000 -0.00136 -0.00136 2.61211 R6 2.03528 -0.00068 0.00000 -0.00084 -0.00084 2.03444 R7 4.01261 0.00294 0.00000 -0.00844 -0.00845 4.00416 R8 2.02904 0.00011 0.00000 0.00054 0.00054 2.02959 R9 2.02827 0.00075 0.00000 0.00257 0.00257 2.03083 R10 2.61346 -0.00197 0.00000 -0.00135 -0.00135 2.61211 R11 2.02827 0.00075 0.00000 0.00257 0.00257 2.03083 R12 2.02904 0.00012 0.00000 0.00054 0.00054 2.02959 R13 2.61485 -0.00109 0.00000 -0.00285 -0.00285 2.61201 R14 2.03528 -0.00068 0.00000 -0.00084 -0.00084 2.03444 R15 2.02974 0.00032 0.00000 0.00127 0.00127 2.03101 R16 2.02961 -0.00001 0.00000 0.00022 0.00022 2.02983 A1 1.80221 0.00038 0.00000 0.00566 0.00564 1.80786 A2 2.09000 -0.00038 0.00000 -0.00318 -0.00319 2.08680 A3 2.07053 0.00017 0.00000 0.00091 0.00092 2.07145 A4 1.75834 0.00051 0.00000 0.00348 0.00349 1.76183 A5 1.61186 -0.00079 0.00000 -0.00501 -0.00500 1.60687 A6 1.99929 0.00015 0.00000 0.00001 0.00001 1.99930 A7 2.11338 0.00079 0.00000 -0.00057 -0.00059 2.11278 A8 2.05272 -0.00038 0.00000 -0.00062 -0.00063 2.05209 A9 2.05490 -0.00055 0.00000 -0.00215 -0.00216 2.05274 A10 1.80203 0.00017 0.00000 0.00715 0.00713 1.80916 A11 2.09360 -0.00043 0.00000 -0.00630 -0.00634 2.08726 A12 2.07009 0.00010 0.00000 0.00022 0.00017 2.07026 A13 1.76049 0.00061 0.00000 0.00404 0.00408 1.76457 A14 1.59836 -0.00028 0.00000 0.00431 0.00431 1.60266 A15 2.00167 0.00008 0.00000 -0.00168 -0.00172 1.99996 A16 1.80205 0.00017 0.00000 0.00715 0.00713 1.80918 A17 1.59833 -0.00028 0.00000 0.00432 0.00431 1.60264 A18 1.76049 0.00061 0.00000 0.00405 0.00408 1.76458 A19 2.07008 0.00010 0.00000 0.00023 0.00018 2.07026 A20 2.09360 -0.00043 0.00000 -0.00630 -0.00634 2.08726 A21 2.00168 0.00008 0.00000 -0.00168 -0.00172 1.99996 A22 2.11337 0.00079 0.00000 -0.00057 -0.00059 2.11278 A23 2.05491 -0.00055 0.00000 -0.00215 -0.00216 2.05274 A24 2.05272 -0.00038 0.00000 -0.00062 -0.00063 2.05209 A25 1.80223 0.00037 0.00000 0.00565 0.00563 1.80786 A26 1.61185 -0.00079 0.00000 -0.00500 -0.00499 1.60686 A27 1.75834 0.00051 0.00000 0.00348 0.00349 1.76183 A28 2.07053 0.00017 0.00000 0.00091 0.00092 2.07145 A29 2.09000 -0.00038 0.00000 -0.00318 -0.00319 2.08681 A30 1.99928 0.00015 0.00000 0.00001 0.00001 1.99929 D1 1.14063 -0.00093 0.00000 -0.01326 -0.01325 1.12737 D2 -1.62105 -0.00040 0.00000 -0.00301 -0.00300 -1.62406 D3 3.07465 -0.00021 0.00000 -0.00645 -0.00646 3.06818 D4 0.31297 0.00032 0.00000 0.00379 0.00379 0.31676 D5 -0.60781 -0.00027 0.00000 -0.01099 -0.01099 -0.61880 D6 2.91370 0.00025 0.00000 -0.00075 -0.00075 2.91295 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D8 -2.09719 -0.00001 0.00000 -0.00049 -0.00048 -2.09767 D9 2.16953 -0.00006 0.00000 0.00018 0.00019 2.16972 D10 -2.16952 0.00006 0.00000 -0.00014 -0.00016 -2.16968 D11 2.01647 0.00005 0.00000 -0.00065 -0.00065 2.01582 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D13 2.09719 0.00001 0.00000 0.00053 0.00052 2.09771 D14 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D15 -2.01647 -0.00005 0.00000 0.00069 0.00070 -2.01577 D16 -1.14053 0.00104 0.00000 0.01248 0.01247 -1.12806 D17 -3.07882 0.00036 0.00000 0.00535 0.00538 -3.07344 D18 0.59162 0.00084 0.00000 0.02188 0.02187 0.61349 D19 1.62069 0.00055 0.00000 0.00254 0.00254 1.62323 D20 -0.31760 -0.00013 0.00000 -0.00458 -0.00455 -0.32215 D21 -2.93035 0.00035 0.00000 0.01195 0.01194 -2.91841 D22 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D23 2.09275 0.00005 0.00000 0.00269 0.00269 2.09544 D24 -2.17432 0.00015 0.00000 0.00244 0.00243 -2.17189 D25 2.17432 -0.00015 0.00000 -0.00240 -0.00239 2.17192 D26 -2.01612 -0.00009 0.00000 0.00027 0.00028 -2.01584 D27 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D28 -2.09274 -0.00005 0.00000 -0.00265 -0.00266 -2.09540 D29 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D30 2.01612 0.00009 0.00000 -0.00023 -0.00024 2.01587 D31 1.14050 -0.00103 0.00000 -0.01248 -0.01248 1.12803 D32 -1.62072 -0.00055 0.00000 -0.00255 -0.00255 -1.62326 D33 -0.59163 -0.00084 0.00000 -0.02189 -0.02188 -0.61351 D34 2.93034 -0.00035 0.00000 -0.01196 -0.01196 2.91838 D35 3.07880 -0.00036 0.00000 -0.00536 -0.00538 3.07342 D36 0.31758 0.00013 0.00000 0.00457 0.00455 0.32213 D37 -1.14060 0.00093 0.00000 0.01323 0.01323 -1.12737 D38 0.60783 0.00027 0.00000 0.01097 0.01097 0.61880 D39 -3.07463 0.00021 0.00000 0.00643 0.00644 -3.06819 D40 1.62108 0.00040 0.00000 0.00299 0.00298 1.62406 D41 -2.91368 -0.00025 0.00000 0.00073 0.00072 -2.91296 D42 -0.31296 -0.00032 0.00000 -0.00381 -0.00380 -0.31676 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.023339 0.001800 NO RMS Displacement 0.005685 0.001200 NO Predicted change in Energy=-7.016102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869503 -2.257031 1.385422 2 6 0 -0.569506 -0.962882 1.767130 3 6 0 -0.655074 0.083647 0.868174 4 6 0 0.834039 -0.368908 -0.569716 5 6 0 1.378340 -1.554870 -0.113749 6 6 0 0.622081 -2.710346 -0.054904 7 1 0 -0.730006 -3.061340 2.083562 8 1 0 0.064331 -0.831236 2.627329 9 1 0 2.246087 -1.494332 0.520579 10 1 0 -0.113499 -2.884930 -0.818814 11 1 0 1.048213 -3.601788 0.366421 12 1 0 -1.659552 -2.415082 0.674115 13 1 0 -0.356384 1.069539 1.171982 14 1 0 -1.429712 0.060617 0.123646 15 1 0 0.107513 -0.406541 -1.360703 16 1 0 1.423432 0.528632 -0.546594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382216 0.000000 3 C 2.406720 1.382269 0.000000 4 C 3.207745 2.789909 2.118913 0.000000 5 C 2.791657 2.771689 2.789926 1.382272 0.000000 6 C 2.122465 2.791651 3.207741 2.406718 1.382215 7 H 1.074138 2.128242 3.372496 4.090881 3.397463 8 H 2.108855 1.076579 2.109308 3.320736 3.124704 9 H 3.322133 3.124723 3.320780 2.109313 1.076579 10 H 2.413392 3.254123 3.457121 2.700045 2.119377 11 H 2.554285 3.397473 4.090890 3.372497 2.128244 12 H 1.074763 2.119379 2.700053 3.457157 3.254149 13 H 3.372673 2.128464 1.074010 2.553380 3.398514 14 H 2.697667 2.118619 1.074671 2.406202 3.248278 15 H 3.452547 3.248262 2.406183 1.074671 2.118621 16 H 4.092696 3.398490 2.553383 1.074010 2.128466 6 7 8 9 10 6 C 0.000000 7 H 2.554285 0.000000 8 H 3.322125 2.428995 0.000000 9 H 2.108855 3.708850 3.104537 0.000000 10 H 1.074763 2.972371 4.015617 3.048833 0.000000 11 H 1.074138 2.530361 3.708866 2.428999 1.807828 12 H 2.413399 1.807829 3.048834 4.015641 2.199972 13 H 4.092698 4.246733 2.430634 3.710878 4.433970 14 H 3.452531 3.751997 3.048933 4.010850 3.361086 15 H 2.697667 4.428584 4.010814 3.048936 2.546547 16 H 3.372670 4.943978 3.710819 2.430639 3.753487 11 12 13 14 15 11 H 0.000000 12 H 2.972363 0.000000 13 H 4.943999 3.753493 0.000000 14 H 4.428574 2.546552 1.808028 0.000000 15 H 3.751996 3.361137 2.967913 2.187370 0.000000 16 H 4.246735 4.434002 2.532553 2.967943 1.808028 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 1.061227 1.203322 -0.179627 2 6 0 1.385839 -0.000206 0.417592 3 6 0 1.059466 -1.203398 -0.179465 4 6 0 -1.059447 -1.203413 -0.179450 5 6 0 -1.385850 -0.000215 0.417585 6 6 0 -1.061238 1.203304 -0.179648 7 1 0 1.265163 2.123060 0.336381 8 1 0 1.552250 0.000110 1.481232 9 1 0 -1.552287 0.000118 1.481220 10 1 0 -1.099976 1.274413 -1.251356 11 1 0 -1.265198 2.123052 0.336333 12 1 0 1.099995 1.274452 -1.251332 13 1 0 1.266294 -2.123672 0.334165 14 1 0 1.093698 -1.272092 -1.251391 15 1 0 -1.093672 -1.272127 -1.251375 16 1 0 -1.266259 -2.123682 0.334195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474826 3.7958082 2.4014715 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 229.3521593795 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000001 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602711974 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000889000 -0.000241972 0.001782930 2 6 -0.000258669 -0.000595026 -0.001119332 3 6 -0.000710745 0.001111863 0.001059130 4 6 0.001335282 0.000489293 -0.000916938 5 6 -0.001250329 -0.000291294 -0.000162698 6 6 0.001616122 -0.001005238 -0.000637415 7 1 -0.000094067 0.000011093 0.000036605 8 1 -0.000443156 0.000092610 -0.000017470 9 1 0.000005434 -0.000043476 -0.000450773 10 1 -0.000143329 0.000159482 0.000434522 11 1 0.000037164 -0.000028568 -0.000089864 12 1 0.000460805 -0.000024188 -0.000148823 13 1 0.000015378 0.000089251 -0.000003213 14 1 0.000102410 0.000108538 0.000166041 15 1 0.000192640 0.000081077 0.000079059 16 1 0.000024060 0.000086555 -0.000011763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782930 RMS 0.000614889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478349 RMS 0.000384335 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22073 0.00579 0.01342 0.01384 0.01969 Eigenvalues --- 0.02912 0.04111 0.04691 0.05268 0.06088 Eigenvalues --- 0.06223 0.06428 0.06528 0.06615 0.07042 Eigenvalues --- 0.07857 0.08177 0.08272 0.08283 0.08648 Eigenvalues --- 0.09905 0.10014 0.14853 0.14865 0.15980 Eigenvalues --- 0.16644 0.19229 0.30009 0.34596 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34646 Eigenvalues --- 0.34707 0.34849 0.37153 0.38210 0.40077 Eigenvalues --- 0.40305 0.474101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58254 -0.57038 0.17873 0.17865 -0.17496 R13 D17 D35 D20 D36 1 -0.17495 -0.13414 0.13401 -0.12990 0.12983 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05973 -0.17496 0.00034 -0.22073 2 R2 -0.58142 0.58254 0.00000 0.00579 3 R3 0.00432 0.00394 0.00053 0.01342 4 R4 0.00342 0.00351 0.00000 0.01384 5 R5 -0.05987 0.17873 0.00000 0.01969 6 R6 -0.00003 -0.01800 0.00009 0.02912 7 R7 0.58029 -0.57038 0.00000 0.04111 8 R8 -0.00438 0.00557 0.00046 0.04691 9 R9 -0.00347 0.00183 0.00000 0.05268 10 R10 -0.05988 0.17865 0.00000 0.06088 11 R11 -0.00348 0.00183 0.00000 0.06223 12 R12 -0.00439 0.00556 0.00000 0.06428 13 R13 0.05972 -0.17495 -0.00022 0.06528 14 R14 -0.00002 -0.01797 0.00000 0.06615 15 R15 0.00340 0.00351 0.00000 0.07042 16 R16 0.00431 0.00393 0.00000 0.07857 17 A1 0.10932 -0.10742 -0.00009 0.08177 18 A2 -0.04614 0.03378 0.00000 0.08272 19 A3 -0.02076 0.02949 -0.00024 0.08283 20 A4 0.04464 -0.00397 0.00000 0.08648 21 A5 0.00797 -0.03067 0.00017 0.09905 22 A6 -0.01951 0.01255 -0.00005 0.10014 23 A7 -0.00013 0.04474 0.00001 0.14853 24 A8 -0.01005 -0.02312 0.00000 0.14865 25 A9 0.01003 -0.01814 0.00000 0.15980 26 A10 -0.10840 0.08687 -0.00012 0.16644 27 A11 0.04647 -0.03497 0.00000 0.19229 28 A12 0.02058 -0.02430 0.00271 0.30009 29 A13 -0.04469 0.03502 0.00008 0.34596 30 A14 -0.00903 0.00380 0.00000 0.34602 31 A15 0.01944 -0.00788 0.00000 0.34602 32 A16 -0.10854 0.08700 0.00000 0.34615 33 A17 -0.00881 0.00364 0.00000 0.34621 34 A18 -0.04464 0.03500 0.00000 0.34621 35 A19 0.02057 -0.02429 0.00001 0.34646 36 A20 0.04640 -0.03495 -0.00044 0.34707 37 A21 0.01945 -0.00787 0.00000 0.34849 38 A22 -0.00006 0.04467 -0.00203 0.37153 39 A23 0.01000 -0.01812 0.00000 0.38210 40 A24 -0.01007 -0.02310 0.00028 0.40077 41 A25 0.10917 -0.10725 0.00000 0.40305 42 A26 0.00819 -0.03085 -0.00070 0.47410 43 A27 0.04469 -0.00402 0.000001000.00000 44 A28 -0.02076 0.02951 0.000001000.00000 45 A29 -0.04620 0.03378 0.000001000.00000 46 A30 -0.01950 0.01255 0.000001000.00000 47 D1 0.05470 -0.05311 0.000001000.00000 48 D2 0.05295 -0.05842 0.000001000.00000 49 D3 0.16496 -0.11729 0.000001000.00000 50 D4 0.16321 -0.12260 0.000001000.00000 51 D5 -0.01310 0.03759 0.000001000.00000 52 D6 -0.01485 0.03228 0.000001000.00000 53 D7 0.00003 0.00000 0.000001000.00000 54 D8 -0.00064 -0.00201 0.000001000.00000 55 D9 0.01158 -0.00724 0.000001000.00000 56 D10 -0.01164 0.00727 0.000001000.00000 57 D11 -0.01230 0.00526 0.000001000.00000 58 D12 -0.00008 0.00004 0.000001000.00000 59 D13 0.00066 0.00200 0.000001000.00000 60 D14 -0.00001 0.00000 0.000001000.00000 61 D15 0.01221 -0.00523 0.000001000.00000 62 D16 0.05646 -0.04607 0.000001000.00000 63 D17 0.16622 -0.13414 0.000001000.00000 64 D18 -0.01182 0.00191 0.000001000.00000 65 D19 0.05389 -0.04182 0.000001000.00000 66 D20 0.16365 -0.12990 0.000001000.00000 67 D21 -0.01439 0.00616 0.000001000.00000 68 D22 -0.00003 0.00002 0.000001000.00000 69 D23 -0.00044 -0.00882 0.000001000.00000 70 D24 0.01174 -0.01155 0.000001000.00000 71 D25 -0.01168 0.01153 0.000001000.00000 72 D26 -0.01209 0.00269 0.000001000.00000 73 D27 0.00008 -0.00004 0.000001000.00000 74 D28 0.00042 0.00884 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.01218 -0.00273 0.000001000.00000 77 D31 -0.05622 0.04587 0.000001000.00000 78 D32 -0.05369 0.04169 0.000001000.00000 79 D33 0.01189 -0.00200 0.000001000.00000 80 D34 0.01442 -0.00618 0.000001000.00000 81 D35 -0.16605 0.13401 0.000001000.00000 82 D36 -0.16352 0.12983 0.000001000.00000 83 D37 -0.05494 0.05326 0.000001000.00000 84 D38 0.01304 -0.03754 0.000001000.00000 85 D39 -0.16512 0.11739 0.000001000.00000 86 D40 -0.05316 0.05851 0.000001000.00000 87 D41 0.01482 -0.03230 0.000001000.00000 88 D42 -0.16334 0.12264 0.000001000.00000 RFO step: Lambda0=5.211245665D-07 Lambda=-6.49373180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591919 RMS(Int)= 0.00002095 Iteration 2 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61201 0.00019 0.00000 0.00188 0.00188 2.61389 R2 4.01088 0.00126 0.00000 -0.00233 -0.00233 4.00854 R3 2.02983 0.00000 0.00000 0.00010 0.00010 2.02992 R4 2.03101 -0.00024 0.00000 -0.00078 -0.00078 2.03023 R5 2.61211 0.00055 0.00000 0.00255 0.00255 2.61466 R6 2.03444 -0.00026 0.00000 0.00008 0.00008 2.03452 R7 4.00416 0.00133 0.00000 -0.00064 -0.00064 4.00353 R8 2.02959 0.00009 0.00000 0.00049 0.00049 2.03008 R9 2.03083 -0.00019 0.00000 -0.00039 -0.00039 2.03044 R10 2.61211 0.00055 0.00000 0.00254 0.00254 2.61466 R11 2.03083 -0.00019 0.00000 -0.00039 -0.00039 2.03044 R12 2.02959 0.00009 0.00000 0.00049 0.00049 2.03008 R13 2.61201 0.00019 0.00000 0.00188 0.00188 2.61388 R14 2.03444 -0.00026 0.00000 0.00008 0.00008 2.03451 R15 2.03101 -0.00024 0.00000 -0.00078 -0.00078 2.03023 R16 2.02983 0.00000 0.00000 0.00010 0.00010 2.02992 A1 1.80786 -0.00021 0.00000 0.00111 0.00109 1.80895 A2 2.08680 0.00002 0.00000 0.00053 0.00053 2.08733 A3 2.07145 0.00010 0.00000 0.00024 0.00024 2.07169 A4 1.76183 0.00033 0.00000 0.00320 0.00320 1.76503 A5 1.60687 -0.00038 0.00000 -0.00521 -0.00521 1.60166 A6 1.99930 0.00001 0.00000 -0.00048 -0.00048 1.99882 A7 2.11278 0.00148 0.00000 0.00689 0.00688 2.11966 A8 2.05209 -0.00069 0.00000 -0.00222 -0.00222 2.04987 A9 2.05274 -0.00071 0.00000 -0.00325 -0.00325 2.04949 A10 1.80916 -0.00026 0.00000 0.00071 0.00069 1.80986 A11 2.08726 0.00003 0.00000 -0.00181 -0.00181 2.08545 A12 2.07026 0.00005 0.00000 0.00115 0.00114 2.07140 A13 1.76457 0.00030 0.00000 0.00122 0.00123 1.76580 A14 1.60266 -0.00010 0.00000 0.00453 0.00453 1.60719 A15 1.99996 -0.00005 0.00000 -0.00262 -0.00263 1.99732 A16 1.80918 -0.00026 0.00000 0.00070 0.00069 1.80987 A17 1.60264 -0.00010 0.00000 0.00454 0.00454 1.60718 A18 1.76458 0.00030 0.00000 0.00123 0.00124 1.76581 A19 2.07026 0.00005 0.00000 0.00116 0.00115 2.07141 A20 2.08726 0.00003 0.00000 -0.00182 -0.00182 2.08544 A21 1.99996 -0.00005 0.00000 -0.00263 -0.00264 1.99732 A22 2.11278 0.00148 0.00000 0.00689 0.00688 2.11966 A23 2.05274 -0.00071 0.00000 -0.00325 -0.00325 2.04949 A24 2.05209 -0.00069 0.00000 -0.00222 -0.00222 2.04987 A25 1.80786 -0.00021 0.00000 0.00110 0.00108 1.80894 A26 1.60686 -0.00038 0.00000 -0.00519 -0.00519 1.60167 A27 1.76183 0.00033 0.00000 0.00319 0.00320 1.76502 A28 2.07145 0.00010 0.00000 0.00023 0.00023 2.07168 A29 2.08681 0.00002 0.00000 0.00054 0.00054 2.08735 A30 1.99929 0.00001 0.00000 -0.00048 -0.00047 1.99882 D1 1.12737 -0.00032 0.00000 -0.00563 -0.00563 1.12174 D2 -1.62406 -0.00035 0.00000 -0.00889 -0.00889 -1.63295 D3 3.06818 -0.00005 0.00000 -0.00061 -0.00061 3.06757 D4 0.31676 -0.00007 0.00000 -0.00387 -0.00387 0.31289 D5 -0.61880 0.00022 0.00000 -0.00017 -0.00017 -0.61898 D6 2.91295 0.00019 0.00000 -0.00343 -0.00343 2.90952 D7 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D8 -2.09767 0.00005 0.00000 0.00117 0.00117 -2.09649 D9 2.16972 0.00008 0.00000 0.00244 0.00245 2.17217 D10 -2.16968 -0.00008 0.00000 -0.00234 -0.00234 -2.17202 D11 2.01582 -0.00003 0.00000 -0.00122 -0.00122 2.01460 D12 0.00002 0.00000 0.00000 0.00005 0.00005 0.00008 D13 2.09771 -0.00005 0.00000 -0.00106 -0.00106 2.09664 D14 0.00002 0.00000 0.00000 0.00006 0.00006 0.00008 D15 -2.01577 0.00003 0.00000 0.00133 0.00133 -2.01444 D16 -1.12806 0.00035 0.00000 0.00579 0.00579 -1.12227 D17 -3.07344 0.00013 0.00000 0.00465 0.00465 -3.06878 D18 0.61349 0.00009 0.00000 0.01199 0.01199 0.62548 D19 1.62323 0.00038 0.00000 0.00927 0.00927 1.63250 D20 -0.32215 0.00017 0.00000 0.00813 0.00813 -0.31402 D21 -2.91841 0.00013 0.00000 0.01547 0.01547 -2.90294 D22 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D23 2.09544 -0.00002 0.00000 0.00274 0.00274 2.09818 D24 -2.17189 -0.00006 0.00000 0.00125 0.00125 -2.17064 D25 2.17192 0.00006 0.00000 -0.00115 -0.00115 2.17077 D26 -2.01584 0.00004 0.00000 0.00154 0.00154 -2.01430 D27 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D28 -2.09540 0.00002 0.00000 -0.00264 -0.00264 -2.09804 D29 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D30 2.01587 -0.00004 0.00000 -0.00143 -0.00143 2.01445 D31 1.12803 -0.00035 0.00000 -0.00582 -0.00582 1.12221 D32 -1.62326 -0.00038 0.00000 -0.00930 -0.00930 -1.63257 D33 -0.61351 -0.00009 0.00000 -0.01202 -0.01202 -0.62553 D34 2.91838 -0.00013 0.00000 -0.01551 -0.01550 2.90288 D35 3.07342 -0.00013 0.00000 -0.00467 -0.00468 3.06874 D36 0.32213 -0.00017 0.00000 -0.00816 -0.00816 0.31397 D37 -1.12737 0.00032 0.00000 0.00556 0.00557 -1.12181 D38 0.61880 -0.00022 0.00000 0.00011 0.00011 0.61891 D39 -3.06819 0.00005 0.00000 0.00056 0.00056 -3.06763 D40 1.62406 0.00035 0.00000 0.00882 0.00882 1.63288 D41 -2.91296 -0.00019 0.00000 0.00337 0.00337 -2.90958 D42 -0.31676 0.00007 0.00000 0.00382 0.00382 -0.31294 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.020022 0.001800 NO RMS Displacement 0.005916 0.001200 NO Predicted change in Energy=-3.228830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868546 -2.260751 1.386678 2 6 0 -0.573466 -0.963354 1.764772 3 6 0 -0.655008 0.086395 0.867123 4 6 0 0.833897 -0.366072 -0.570513 5 6 0 1.375893 -1.555812 -0.117571 6 6 0 0.622134 -2.713795 -0.052850 7 1 0 -0.729787 -3.062342 2.088163 8 1 0 0.053736 -0.828886 2.629437 9 1 0 2.248652 -1.496034 0.509985 10 1 0 -0.117395 -2.891077 -0.811728 11 1 0 1.052241 -3.603994 0.367192 12 1 0 -1.654680 -2.423953 0.672825 13 1 0 -0.354286 1.070504 1.175596 14 1 0 -1.431847 0.071159 0.124990 15 1 0 0.112010 -0.397929 -1.365710 16 1 0 1.427253 0.529087 -0.544508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383209 0.000000 3 C 2.413428 1.383617 0.000000 4 C 3.212276 2.791231 2.118575 0.000000 5 C 2.792348 2.773846 2.791241 1.383618 0.000000 6 C 2.121229 2.792356 3.212243 2.413425 1.383208 7 H 1.074189 2.129500 3.378029 4.096772 3.401292 8 H 2.108386 1.076619 2.108509 3.326038 3.134098 9 H 3.327207 3.134101 3.326089 2.108512 1.076619 10 H 2.407182 3.249995 3.460189 2.709020 2.120070 11 H 2.555988 3.401343 4.096780 3.378033 2.129506 12 H 1.074350 2.120076 2.709049 3.460315 3.250041 13 H 3.377318 2.128789 1.074271 2.554295 3.400490 14 H 2.710530 2.120359 1.074464 2.410081 3.254117 15 H 3.465146 3.254151 2.410068 1.074464 2.120364 16 H 4.096751 3.400446 2.554308 1.074271 2.128783 6 7 8 9 10 6 C 0.000000 7 H 2.555995 0.000000 8 H 3.327253 2.428005 0.000000 9 H 2.108384 3.716863 3.123270 0.000000 10 H 1.074350 2.968791 4.015411 3.048155 0.000000 11 H 1.074189 2.535893 3.716986 2.428022 1.807250 12 H 2.407176 1.807249 3.048156 4.015414 2.187543 13 H 4.096753 4.249023 2.426482 3.715567 4.438433 14 H 3.465030 3.763744 3.047834 4.018754 3.373435 15 H 2.710547 4.442630 4.018746 3.047836 2.564237 16 H 3.377311 4.947944 3.715450 2.426472 3.762296 11 12 13 14 15 11 H 0.000000 12 H 2.968725 0.000000 13 H 4.948006 3.762317 0.000000 14 H 4.442534 2.564247 1.806544 0.000000 15 H 3.763753 3.373662 2.971862 2.196753 0.000000 16 H 4.249023 4.438543 2.534910 2.971932 1.806542 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 1.060661 1.206720 -0.178282 2 6 0 1.386923 0.000014 0.413901 3 6 0 1.059241 -1.206707 -0.178420 4 6 0 -1.059334 -1.206647 -0.178357 5 6 0 -1.386923 0.000131 0.413902 6 6 0 -1.060568 1.206778 -0.178347 7 1 0 1.268007 2.124881 0.339280 8 1 0 1.561634 -0.000276 1.476250 9 1 0 -1.561636 -0.000086 1.476250 10 1 0 -1.093694 1.281336 -1.249595 11 1 0 -1.267886 2.124993 0.339132 12 1 0 1.093849 1.281362 -1.249523 13 1 0 1.267391 -2.124141 0.340278 14 1 0 1.098304 -1.282882 -1.249468 15 1 0 -1.098450 -1.282896 -1.249398 16 1 0 -1.267520 -2.124030 0.340415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324469 3.7965541 2.3946140 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 229.1728994387 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000002 0.000021 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.602734204 A.U. after 11 cycles NFock= 11 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 -0.001079663 0.001581003 0.001640357 2 6 -0.000219086 -0.000814141 -0.000651448 3 6 -0.000781551 -0.000002722 0.001217609 4 6 0.001150667 -0.000589155 -0.000648434 5 6 -0.000868859 -0.000617621 -0.000024818 6 6 0.002026054 0.000637238 -0.001358649 7 1 0.000046102 0.000179722 0.000074108 8 1 -0.000098342 -0.000058726 -0.000144439 9 1 -0.000156416 -0.000040983 -0.000088216 10 1 -0.000186892 0.000101411 0.000079532 11 1 0.000125144 0.000156301 -0.000001363 12 1 0.000104757 0.000013366 -0.000202083 13 1 0.000021759 -0.000121083 0.000097917 14 1 0.000248592 -0.000243175 -0.000334648 15 1 -0.000389412 -0.000049848 0.000281558 16 1 0.000057147 -0.000131587 0.000063018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026054 RMS 0.000644482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681073 RMS 0.000336910 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22274 0.00579 0.01129 0.01381 0.01964 Eigenvalues --- 0.03655 0.04095 0.04322 0.05270 0.06064 Eigenvalues --- 0.06223 0.06426 0.06625 0.06795 0.07034 Eigenvalues --- 0.07850 0.08177 0.08268 0.08276 0.08658 Eigenvalues --- 0.09936 0.10022 0.14887 0.14898 0.15989 Eigenvalues --- 0.16923 0.19279 0.29033 0.34595 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34648 Eigenvalues --- 0.34729 0.34849 0.36879 0.38206 0.40245 Eigenvalues --- 0.40329 0.474681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57931 -0.57257 0.17929 0.17921 -0.17647 R13 D4 D42 D17 D35 1 -0.17647 -0.12666 0.12660 -0.12291 0.12273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05969 -0.17647 0.00084 -0.22274 2 R2 -0.58157 0.57931 0.00000 0.00579 3 R3 0.00433 0.00387 0.00013 0.01129 4 R4 0.00343 0.00316 0.00000 0.01381 5 R5 -0.05976 0.17929 0.00000 0.01964 6 R6 -0.00002 -0.01784 -0.00020 0.03655 7 R7 0.58088 -0.57257 0.00000 0.04095 8 R8 -0.00437 0.00605 0.00035 0.04322 9 R9 -0.00346 0.00229 0.00000 0.05270 10 R10 -0.05978 0.17921 -0.00007 0.06064 11 R11 -0.00347 0.00229 0.00000 0.06223 12 R12 -0.00438 0.00605 0.00000 0.06426 13 R13 0.05968 -0.17647 0.00000 0.06625 14 R14 -0.00001 -0.01781 0.00033 0.06795 15 R15 0.00342 0.00316 0.00015 0.07034 16 R16 0.00433 0.00386 0.00000 0.07850 17 A1 0.10915 -0.10209 -0.00009 0.08177 18 A2 -0.04645 0.03274 -0.00030 0.08268 19 A3 -0.02046 0.02969 0.00000 0.08276 20 A4 0.04489 0.00258 0.00000 0.08658 21 A5 0.00779 -0.04041 0.00028 0.09936 22 A6 -0.01938 0.01188 0.00013 0.10022 23 A7 -0.00007 0.05108 0.00005 0.14887 24 A8 -0.00991 -0.02493 0.00000 0.14898 25 A9 0.00989 -0.02185 0.00000 0.15989 26 A10 -0.10854 0.09155 0.00120 0.16923 27 A11 0.04675 -0.04095 0.00000 0.19279 28 A12 0.02112 -0.02238 0.00050 0.29033 29 A13 -0.04519 0.03784 -0.00002 0.34595 30 A14 -0.00842 0.01137 0.00000 0.34602 31 A15 0.01974 -0.01246 0.00000 0.34602 32 A16 -0.10869 0.09166 0.00001 0.34615 33 A17 -0.00820 0.01123 0.00000 0.34621 34 A18 -0.04514 0.03784 0.00000 0.34621 35 A19 0.02111 -0.02237 -0.00009 0.34648 36 A20 0.04669 -0.04095 0.00011 0.34729 37 A21 0.01976 -0.01246 0.00000 0.34849 38 A22 0.00000 0.05101 -0.00024 0.36879 39 A23 0.00986 -0.02183 0.00000 0.38206 40 A24 -0.00994 -0.02490 -0.00064 0.40245 41 A25 0.10901 -0.10196 0.00000 0.40329 42 A26 0.00801 -0.04056 -0.00257 0.47468 43 A27 0.04494 0.00251 0.000001000.00000 44 A28 -0.02046 0.02969 0.000001000.00000 45 A29 -0.04651 0.03276 0.000001000.00000 46 A30 -0.01936 0.01189 0.000001000.00000 47 D1 0.05439 -0.06676 0.000001000.00000 48 D2 0.05254 -0.07366 0.000001000.00000 49 D3 0.16497 -0.11976 0.000001000.00000 50 D4 0.16311 -0.12666 0.000001000.00000 51 D5 -0.01309 0.03217 0.000001000.00000 52 D6 -0.01494 0.02528 0.000001000.00000 53 D7 0.00003 0.00009 0.000001000.00000 54 D8 -0.00024 -0.00080 0.000001000.00000 55 D9 0.01204 -0.00390 0.000001000.00000 56 D10 -0.01209 0.00413 0.000001000.00000 57 D11 -0.01237 0.00324 0.000001000.00000 58 D12 -0.00008 0.00014 0.000001000.00000 59 D13 0.00027 0.00100 0.000001000.00000 60 D14 -0.00001 0.00011 0.000001000.00000 61 D15 0.01228 -0.00300 0.000001000.00000 62 D16 0.05557 -0.03112 0.000001000.00000 63 D17 0.16567 -0.12291 0.000001000.00000 64 D18 -0.01222 0.02957 0.000001000.00000 65 D19 0.05323 -0.02488 0.000001000.00000 66 D20 0.16333 -0.11667 0.000001000.00000 67 D21 -0.01456 0.03581 0.000001000.00000 68 D22 -0.00003 0.00011 0.000001000.00000 69 D23 -0.00044 -0.00300 0.000001000.00000 70 D24 0.01188 -0.00809 0.000001000.00000 71 D25 -0.01182 0.00826 0.000001000.00000 72 D26 -0.01224 0.00515 0.000001000.00000 73 D27 0.00008 0.00006 0.000001000.00000 74 D28 0.00042 0.00321 0.000001000.00000 75 D29 0.00001 0.00010 0.000001000.00000 76 D30 0.01233 -0.00499 0.000001000.00000 77 D31 -0.05534 0.03087 0.000001000.00000 78 D32 -0.05303 0.02469 0.000001000.00000 79 D33 0.01228 -0.02971 0.000001000.00000 80 D34 0.01459 -0.03590 0.000001000.00000 81 D35 -0.16551 0.12273 0.000001000.00000 82 D36 -0.16320 0.11655 0.000001000.00000 83 D37 -0.05462 0.06679 0.000001000.00000 84 D38 0.01303 -0.03225 0.000001000.00000 85 D39 -0.16513 0.11976 0.000001000.00000 86 D40 -0.05274 0.07363 0.000001000.00000 87 D41 0.01491 -0.02541 0.000001000.00000 88 D42 -0.16325 0.12660 0.000001000.00000 RFO step: Lambda0=3.138635289D-06 Lambda=-3.41536319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244284 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00148 0.00000 -0.00220 -0.00220 2.61169 R2 4.00854 0.00168 0.00000 0.00666 0.00666 4.01520 R3 2.02992 -0.00008 0.00000 -0.00028 -0.00028 2.02964 R4 2.03023 0.00006 0.00000 0.00016 0.00016 2.03039 R5 2.61466 -0.00069 0.00000 -0.00209 -0.00209 2.61256 R6 2.03452 -0.00018 0.00000 0.00031 0.00031 2.03483 R7 4.00353 0.00082 0.00000 0.00877 0.00877 4.01229 R8 2.03008 -0.00008 0.00000 -0.00028 -0.00028 2.02980 R9 2.03044 0.00005 0.00000 0.00019 0.00019 2.03063 R10 2.61466 -0.00069 0.00000 -0.00209 -0.00209 2.61257 R11 2.03044 0.00005 0.00000 0.00019 0.00019 2.03063 R12 2.03008 -0.00008 0.00000 -0.00028 -0.00028 2.02980 R13 2.61388 -0.00148 0.00000 -0.00220 -0.00220 2.61168 R14 2.03451 -0.00018 0.00000 0.00031 0.00031 2.03483 R15 2.03023 0.00006 0.00000 0.00016 0.00016 2.03039 R16 2.02992 -0.00008 0.00000 -0.00029 -0.00029 2.02964 A1 1.80895 0.00004 0.00000 0.00047 0.00047 1.80942 A2 2.08733 -0.00012 0.00000 -0.00088 -0.00088 2.08646 A3 2.07169 0.00006 0.00000 0.00017 0.00017 2.07186 A4 1.76503 0.00015 0.00000 0.00083 0.00083 1.76586 A5 1.60166 -0.00024 0.00000 -0.00088 -0.00088 1.60078 A6 1.99882 0.00009 0.00000 0.00052 0.00052 1.99934 A7 2.11966 -0.00004 0.00000 -0.00219 -0.00219 2.11747 A8 2.04987 0.00000 0.00000 0.00176 0.00176 2.05163 A9 2.04949 0.00003 0.00000 0.00158 0.00158 2.05107 A10 1.80986 0.00013 0.00000 0.00003 0.00003 1.80989 A11 2.08545 -0.00009 0.00000 -0.00086 -0.00086 2.08458 A12 2.07140 0.00006 0.00000 0.00172 0.00172 2.07313 A13 1.76580 0.00006 0.00000 -0.00244 -0.00244 1.76336 A14 1.60719 -0.00038 0.00000 -0.00124 -0.00124 1.60595 A15 1.99732 0.00013 0.00000 0.00115 0.00114 1.99847 A16 1.80987 0.00013 0.00000 0.00004 0.00004 1.80991 A17 1.60718 -0.00038 0.00000 -0.00125 -0.00125 1.60592 A18 1.76581 0.00006 0.00000 -0.00243 -0.00243 1.76339 A19 2.07141 0.00006 0.00000 0.00174 0.00174 2.07314 A20 2.08544 -0.00009 0.00000 -0.00088 -0.00088 2.08456 A21 1.99732 0.00013 0.00000 0.00114 0.00114 1.99846 A22 2.11966 -0.00004 0.00000 -0.00219 -0.00219 2.11747 A23 2.04949 0.00003 0.00000 0.00159 0.00159 2.05108 A24 2.04987 0.00000 0.00000 0.00175 0.00175 2.05162 A25 1.80894 0.00004 0.00000 0.00045 0.00045 1.80940 A26 1.60167 -0.00024 0.00000 -0.00086 -0.00086 1.60081 A27 1.76502 0.00015 0.00000 0.00081 0.00081 1.76583 A28 2.07168 0.00006 0.00000 0.00015 0.00015 2.07183 A29 2.08735 -0.00012 0.00000 -0.00086 -0.00086 2.08648 A30 1.99882 0.00009 0.00000 0.00052 0.00052 1.99934 D1 1.12174 -0.00018 0.00000 0.00077 0.00077 1.12251 D2 -1.63295 -0.00017 0.00000 -0.00293 -0.00293 -1.63588 D3 3.06757 -0.00002 0.00000 0.00170 0.00170 3.06928 D4 0.31289 -0.00001 0.00000 -0.00200 -0.00200 0.31089 D5 -0.61898 0.00006 0.00000 0.00148 0.00148 -0.61750 D6 2.90952 0.00007 0.00000 -0.00222 -0.00222 2.90730 D7 0.00007 0.00000 0.00000 0.00011 0.00011 0.00018 D8 -2.09649 0.00000 0.00000 0.00013 0.00013 -2.09637 D9 2.17217 -0.00006 0.00000 -0.00031 -0.00031 2.17186 D10 -2.17202 0.00006 0.00000 0.00054 0.00054 -2.17148 D11 2.01460 0.00006 0.00000 0.00055 0.00055 2.01515 D12 0.00008 0.00000 0.00000 0.00012 0.00012 0.00019 D13 2.09664 0.00000 0.00000 0.00011 0.00011 2.09675 D14 0.00008 0.00000 0.00000 0.00012 0.00012 0.00020 D15 -2.01444 -0.00006 0.00000 -0.00031 -0.00031 -2.01475 D16 -1.12227 0.00013 0.00000 -0.00066 -0.00066 -1.12293 D17 -3.06878 0.00001 0.00000 0.00278 0.00278 -3.06600 D18 0.62548 -0.00022 0.00000 -0.00152 -0.00152 0.62396 D19 1.63250 0.00012 0.00000 0.00308 0.00308 1.63558 D20 -0.31402 -0.00001 0.00000 0.00652 0.00652 -0.30750 D21 -2.90294 -0.00024 0.00000 0.00222 0.00222 -2.90072 D22 0.00007 0.00000 0.00000 0.00011 0.00011 0.00017 D23 2.09818 -0.00003 0.00000 0.00155 0.00155 2.09972 D24 -2.17064 0.00002 0.00000 0.00211 0.00211 -2.16853 D25 2.17077 -0.00002 0.00000 -0.00188 -0.00188 2.16889 D26 -2.01430 -0.00005 0.00000 -0.00044 -0.00044 -2.01475 D27 0.00007 0.00000 0.00000 0.00012 0.00012 0.00018 D28 -2.09804 0.00003 0.00000 -0.00132 -0.00132 -2.09936 D29 0.00007 0.00000 0.00000 0.00012 0.00012 0.00019 D30 2.01445 0.00005 0.00000 0.00067 0.00067 2.01512 D31 1.12221 -0.00013 0.00000 0.00056 0.00056 1.12277 D32 -1.63257 -0.00011 0.00000 -0.00317 -0.00317 -1.63574 D33 -0.62553 0.00022 0.00000 0.00143 0.00143 -0.62410 D34 2.90288 0.00024 0.00000 -0.00230 -0.00230 2.90058 D35 3.06874 -0.00001 0.00000 -0.00286 -0.00286 3.06588 D36 0.31397 0.00001 0.00000 -0.00659 -0.00659 0.30738 D37 -1.12181 0.00018 0.00000 -0.00088 -0.00088 -1.12269 D38 0.61891 -0.00006 0.00000 -0.00158 -0.00158 0.61733 D39 -3.06763 0.00003 0.00000 -0.00179 -0.00179 -3.06942 D40 1.63288 0.00017 0.00000 0.00282 0.00282 1.63570 D41 -2.90958 -0.00007 0.00000 0.00212 0.00212 -2.90746 D42 -0.31294 0.00001 0.00000 0.00190 0.00190 -0.31104 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-1.551341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869464 -2.258864 1.387736 2 6 0 -0.574464 -0.962945 1.766714 3 6 0 -0.657194 0.084956 0.868721 4 6 0 0.835043 -0.368468 -0.572000 5 6 0 1.377851 -1.556334 -0.118481 6 6 0 0.623620 -2.712644 -0.054262 7 1 0 -0.731620 -3.060255 2.089399 8 1 0 0.050225 -0.827423 2.633238 9 1 0 2.252655 -1.496982 0.506549 10 1 0 -0.116632 -2.888765 -0.812826 11 1 0 1.053891 -3.603068 0.364750 12 1 0 -1.655018 -2.421428 0.672972 13 1 0 -0.354195 1.068605 1.175916 14 1 0 -1.433171 0.069408 0.125550 15 1 0 0.112161 -0.399942 -1.366440 16 1 0 1.427112 0.527295 -0.543654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382047 0.000000 3 C 2.409964 1.382510 0.000000 4 C 3.212399 2.794584 2.123215 0.000000 5 C 2.795114 2.778057 2.794603 1.382514 0.000000 6 C 2.124753 2.795140 3.212312 2.409961 1.382042 7 H 1.074039 2.127799 3.374603 4.096729 3.403876 8 H 2.108584 1.076786 2.108649 3.331686 3.140997 9 H 3.332354 3.140989 3.331804 2.108657 1.076785 10 H 2.409565 3.251525 3.458731 2.704732 2.119190 11 H 2.559820 3.404011 4.096745 3.374616 2.127811 12 H 1.074435 2.119208 2.704798 3.459046 3.251627 13 H 3.373784 2.127148 1.074124 2.556301 3.400845 14 H 2.707716 2.120507 1.074562 2.413111 3.256444 15 H 3.464775 3.256545 2.413085 1.074562 2.120523 16 H 4.094779 3.400724 2.556325 1.074124 2.127137 6 7 8 9 10 6 C 0.000000 7 H 2.559842 0.000000 8 H 3.332492 2.427464 0.000000 9 H 2.108577 3.722248 3.133978 0.000000 10 H 1.074435 2.971620 4.018996 3.048168 0.000000 11 H 1.074038 2.541084 3.722578 2.427496 1.807495 12 H 2.409537 1.807493 3.048172 4.018980 2.189207 13 H 4.094790 4.245513 2.425338 3.718327 4.435347 14 H 3.464467 3.760806 3.048486 4.022940 3.371144 15 H 2.707766 4.442078 4.022935 3.048491 2.559897 16 H 3.373768 4.946070 3.718027 2.425313 3.758333 11 12 13 14 15 11 H 0.000000 12 H 2.971441 0.000000 13 H 4.946233 3.758380 0.000000 14 H 4.441820 2.559912 1.807166 0.000000 15 H 3.760836 3.371725 2.972826 2.198721 0.000000 16 H 4.245514 4.435615 2.534362 2.972998 1.807165 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 1.062482 1.204993 -0.178385 2 6 0 1.389031 0.000045 0.414507 3 6 0 1.061500 -1.204971 -0.178784 4 6 0 -1.061715 -1.204840 -0.178619 5 6 0 -1.389027 0.000319 0.414512 6 6 0 -1.062271 1.205122 -0.178551 7 1 0 1.270675 2.123189 0.338462 8 1 0 1.566997 -0.000412 1.476483 9 1 0 -1.566981 0.000047 1.476491 10 1 0 -1.094427 1.278434 -1.249999 11 1 0 -1.270408 2.123447 0.338089 12 1 0 1.094781 1.278519 -1.249814 13 1 0 1.267043 -2.122322 0.340793 14 1 0 1.099180 -1.281390 -1.249963 15 1 0 -1.099541 -1.281458 -1.249778 16 1 0 -1.267319 -2.122065 0.341156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418934 3.7845335 2.3929259 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 229.1548887455 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000001 0.000023 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) = -231.602750616 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.001116119 0.000178257 0.001498588 2 6 0.000113399 -0.000448119 -0.000585067 3 6 -0.000442144 0.000987457 0.000876216 4 6 0.001126822 0.000510698 -0.000636821 5 6 -0.000691510 -0.000201655 0.000190740 6 6 0.001469356 -0.000608099 -0.000998719 7 1 0.000036156 -0.000073045 0.000012133 8 1 -0.000080959 -0.000107074 -0.000371721 9 1 -0.000387307 -0.000013538 -0.000076060 10 1 -0.000178011 0.000098070 0.000194529 11 1 -0.000010211 -0.000057826 0.000058941 12 1 0.000214203 -0.000019476 -0.000184175 13 1 -0.000147735 0.000096343 0.000014518 14 1 0.000385888 -0.000299134 -0.000258933 15 1 -0.000332825 -0.000082126 0.000435495 16 1 0.000040998 0.000039268 -0.000169665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498588 RMS 0.000524330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012391 RMS 0.000240470 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21581 0.00359 0.00596 0.01381 0.01962 Eigenvalues --- 0.03096 0.04099 0.04306 0.05268 0.06225 Eigenvalues --- 0.06239 0.06425 0.06621 0.06678 0.07226 Eigenvalues --- 0.07850 0.08014 0.08279 0.08307 0.08660 Eigenvalues --- 0.09883 0.10075 0.14903 0.14910 0.15991 Eigenvalues --- 0.16437 0.19262 0.29013 0.34594 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34658 Eigenvalues --- 0.34759 0.34849 0.37113 0.38222 0.40325 Eigenvalues --- 0.40708 0.471391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61770 -0.53613 -0.18256 -0.18251 0.17458 R10 D4 D42 D3 D39 1 0.17454 -0.14600 0.14519 -0.11215 0.11142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05976 -0.18251 0.00070 -0.21581 2 R2 -0.58111 0.61770 -0.00050 0.00359 3 R3 0.00436 0.00253 -0.00013 0.00596 4 R4 0.00345 0.00312 0.00000 0.01381 5 R5 -0.05974 0.17458 0.00000 0.01962 6 R6 0.00000 -0.01431 0.00049 0.03096 7 R7 0.58111 -0.53613 0.00000 0.04099 8 R8 -0.00435 0.00527 -0.00002 0.04306 9 R9 -0.00344 0.00321 0.00000 0.05268 10 R10 -0.05976 0.17454 0.00000 0.06225 11 R11 -0.00345 0.00321 -0.00003 0.06239 12 R12 -0.00436 0.00528 0.00000 0.06425 13 R13 0.05974 -0.18256 0.00000 0.06621 14 R14 0.00000 -0.01428 0.00018 0.06678 15 R15 0.00344 0.00312 0.00023 0.07226 16 R16 0.00435 0.00252 0.00000 0.07850 17 A1 0.10899 -0.10092 -0.00029 0.08014 18 A2 -0.04652 0.03053 0.00000 0.08279 19 A3 -0.02046 0.03220 -0.00013 0.08307 20 A4 0.04486 0.00832 0.00000 0.08660 21 A5 0.00808 -0.05684 0.00007 0.09883 22 A6 -0.01938 0.01648 -0.00003 0.10075 23 A7 -0.00002 0.04401 -0.00001 0.14903 24 A8 -0.00996 -0.01554 0.00000 0.14910 25 A9 0.00998 -0.01551 0.00000 0.15991 26 A10 -0.10884 0.09303 0.00032 0.16437 27 A11 0.04644 -0.04984 0.00000 0.19262 28 A12 0.02094 -0.00740 0.00140 0.29013 29 A13 -0.04513 0.01926 0.00000 0.34594 30 A14 -0.00815 0.01077 0.00000 0.34602 31 A15 0.01955 -0.00795 0.00000 0.34602 32 A16 -0.10899 0.09319 0.00002 0.34615 33 A17 -0.00794 0.01053 0.00000 0.34621 34 A18 -0.04508 0.01936 0.00000 0.34621 35 A19 0.02094 -0.00729 0.00004 0.34658 36 A20 0.04638 -0.04996 -0.00006 0.34759 37 A21 0.01957 -0.00796 0.00000 0.34849 38 A22 0.00007 0.04392 -0.00117 0.37113 39 A23 0.00994 -0.01546 0.00000 0.38222 40 A24 -0.01000 -0.01554 0.00000 0.40325 41 A25 0.10884 -0.10091 0.00066 0.40708 42 A26 0.00830 -0.05682 0.00020 0.47139 43 A27 0.04490 0.00814 0.000001000.00000 44 A28 -0.02046 0.03210 0.000001000.00000 45 A29 -0.04659 0.03066 0.000001000.00000 46 A30 -0.01937 0.01651 0.000001000.00000 47 D1 0.05504 -0.06616 0.000001000.00000 48 D2 0.05295 -0.10000 0.000001000.00000 49 D3 0.16531 -0.11215 0.000001000.00000 50 D4 0.16323 -0.14600 0.000001000.00000 51 D5 -0.01270 0.05078 0.000001000.00000 52 D6 -0.01478 0.01693 0.000001000.00000 53 D7 0.00003 0.00097 0.000001000.00000 54 D8 -0.00022 0.00217 0.000001000.00000 55 D9 0.01203 -0.00259 0.000001000.00000 56 D10 -0.01207 0.00462 0.000001000.00000 57 D11 -0.01233 0.00581 0.000001000.00000 58 D12 -0.00008 0.00105 0.000001000.00000 59 D13 0.00025 -0.00012 0.000001000.00000 60 D14 -0.00001 0.00107 0.000001000.00000 61 D15 0.01224 -0.00369 0.000001000.00000 62 D16 0.05531 -0.03305 0.000001000.00000 63 D17 0.16542 -0.09823 0.000001000.00000 64 D18 -0.01263 0.03318 0.000001000.00000 65 D19 0.05320 0.00078 0.000001000.00000 66 D20 0.16331 -0.06440 0.000001000.00000 67 D21 -0.01474 0.06700 0.000001000.00000 68 D22 -0.00003 0.00095 0.000001000.00000 69 D23 -0.00051 0.01358 0.000001000.00000 70 D24 0.01181 0.01041 0.000001000.00000 71 D25 -0.01176 -0.00849 0.000001000.00000 72 D26 -0.01224 0.00414 0.000001000.00000 73 D27 0.00008 0.00097 0.000001000.00000 74 D28 0.00048 -0.01161 0.000001000.00000 75 D29 0.00001 0.00102 0.000001000.00000 76 D30 0.01233 -0.00215 0.000001000.00000 77 D31 -0.05508 0.03207 0.000001000.00000 78 D32 -0.05300 -0.00166 0.000001000.00000 79 D33 0.01269 -0.03401 0.000001000.00000 80 D34 0.01477 -0.06774 0.000001000.00000 81 D35 -0.16526 0.09743 0.000001000.00000 82 D36 -0.16318 0.06370 0.000001000.00000 83 D37 -0.05527 0.06528 0.000001000.00000 84 D38 0.01264 -0.05166 0.000001000.00000 85 D39 -0.16547 0.11142 0.000001000.00000 86 D40 -0.05316 0.09905 0.000001000.00000 87 D41 0.01475 -0.01789 0.000001000.00000 88 D42 -0.16336 0.14519 0.000001000.00000 RFO step: Lambda0=2.270033975D-06 Lambda=-9.18817677D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01074555 RMS(Int)= 0.00014884 Iteration 2 RMS(Cart)= 0.00013430 RMS(Int)= 0.00008468 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61169 -0.00002 0.00000 0.00304 0.00304 2.61473 R2 4.01520 0.00101 0.00000 0.02183 0.02182 4.03702 R3 2.02964 0.00007 0.00000 0.00067 0.00067 2.03030 R4 2.03039 -0.00003 0.00000 0.00007 0.00007 2.03046 R5 2.61256 0.00031 0.00000 -0.00130 -0.00130 2.61127 R6 2.03483 -0.00036 0.00000 -0.00218 -0.00218 2.03265 R7 4.01229 0.00046 0.00000 0.04123 0.04124 4.05353 R8 2.02980 0.00005 0.00000 0.00035 0.00035 2.03015 R9 2.03063 -0.00010 0.00000 -0.00077 -0.00077 2.02986 R10 2.61257 0.00031 0.00000 -0.00118 -0.00118 2.61140 R11 2.03063 -0.00010 0.00000 -0.00078 -0.00078 2.02985 R12 2.02980 0.00005 0.00000 0.00036 0.00036 2.03016 R13 2.61168 -0.00002 0.00000 0.00293 0.00293 2.61461 R14 2.03483 -0.00036 0.00000 -0.00218 -0.00218 2.03265 R15 2.03039 -0.00003 0.00000 0.00008 0.00008 2.03046 R16 2.02964 0.00007 0.00000 0.00066 0.00066 2.03030 A1 1.80942 -0.00022 0.00000 -0.00426 -0.00418 1.80524 A2 2.08646 0.00007 0.00000 0.00204 0.00202 2.08848 A3 2.07186 0.00006 0.00000 0.00249 0.00242 2.07428 A4 1.76586 0.00013 0.00000 0.00284 0.00282 1.76868 A5 1.60078 -0.00016 0.00000 -0.01147 -0.01150 1.58928 A6 1.99934 0.00001 0.00000 0.00208 0.00207 2.00141 A7 2.11747 0.00085 0.00000 0.01122 0.01101 2.12848 A8 2.05163 -0.00040 0.00000 0.00221 0.00196 2.05359 A9 2.05107 -0.00041 0.00000 -0.00034 -0.00061 2.05046 A10 1.80989 -0.00014 0.00000 -0.00803 -0.00796 1.80193 A11 2.08458 0.00010 0.00000 0.00198 0.00179 2.08637 A12 2.07313 -0.00001 0.00000 0.00831 0.00815 2.08128 A13 1.76336 0.00017 0.00000 -0.01165 -0.01170 1.75166 A14 1.60595 -0.00029 0.00000 -0.01133 -0.01128 1.59467 A15 1.99847 0.00004 0.00000 0.00624 0.00605 2.00451 A16 1.80991 -0.00014 0.00000 -0.00770 -0.00763 1.80228 A17 1.60592 -0.00029 0.00000 -0.01186 -0.01181 1.59412 A18 1.76339 0.00017 0.00000 -0.01121 -0.01126 1.75212 A19 2.07314 -0.00001 0.00000 0.00868 0.00853 2.08167 A20 2.08456 0.00010 0.00000 0.00153 0.00134 2.08590 A21 1.99846 0.00004 0.00000 0.00619 0.00600 2.00446 A22 2.11747 0.00085 0.00000 0.01120 0.01101 2.12847 A23 2.05108 -0.00041 0.00000 -0.00020 -0.00047 2.05061 A24 2.05162 -0.00040 0.00000 0.00207 0.00182 2.05345 A25 1.80940 -0.00022 0.00000 -0.00462 -0.00454 1.80486 A26 1.60081 -0.00016 0.00000 -0.01089 -0.01093 1.58988 A27 1.76583 0.00013 0.00000 0.00237 0.00235 1.76819 A28 2.07183 0.00006 0.00000 0.00209 0.00202 2.07385 A29 2.08648 0.00007 0.00000 0.00252 0.00249 2.08897 A30 1.99934 0.00001 0.00000 0.00214 0.00213 2.00147 D1 1.12251 -0.00011 0.00000 0.00561 0.00563 1.12814 D2 -1.63588 -0.00015 0.00000 -0.03237 -0.03242 -1.66830 D3 3.06928 -0.00008 0.00000 0.00714 0.00718 3.07646 D4 0.31089 -0.00011 0.00000 -0.03084 -0.03087 0.28002 D5 -0.61750 0.00019 0.00000 0.02096 0.02099 -0.59651 D6 2.90730 0.00016 0.00000 -0.01702 -0.01706 2.89023 D7 0.00018 0.00000 0.00000 0.00377 0.00377 0.00396 D8 -2.09637 0.00002 0.00000 0.00566 0.00563 -2.09074 D9 2.17186 0.00004 0.00000 0.00570 0.00569 2.17755 D10 -2.17148 -0.00004 0.00000 0.00202 0.00203 -2.16946 D11 2.01515 -0.00001 0.00000 0.00390 0.00388 2.01903 D12 0.00019 0.00000 0.00000 0.00394 0.00394 0.00414 D13 2.09675 -0.00003 0.00000 0.00220 0.00223 2.09898 D14 0.00020 0.00000 0.00000 0.00408 0.00408 0.00428 D15 -2.01475 0.00001 0.00000 0.00412 0.00414 -2.01061 D16 -1.12293 0.00007 0.00000 -0.00746 -0.00749 -1.13041 D17 -3.06600 -0.00008 0.00000 0.01173 0.01174 -3.05426 D18 0.62396 -0.00036 0.00000 -0.02292 -0.02299 0.60097 D19 1.63558 0.00011 0.00000 0.03105 0.03104 1.66662 D20 -0.30750 -0.00005 0.00000 0.05024 0.05026 -0.25724 D21 -2.90072 -0.00032 0.00000 0.01558 0.01553 -2.88519 D22 0.00017 0.00000 0.00000 0.00374 0.00373 0.00391 D23 2.09972 -0.00012 0.00000 0.00781 0.00781 2.10754 D24 -2.16853 -0.00012 0.00000 0.00994 0.00994 -2.15859 D25 2.16889 0.00012 0.00000 -0.00229 -0.00229 2.16660 D26 -2.01475 0.00000 0.00000 0.00179 0.00179 -2.01295 D27 0.00018 0.00000 0.00000 0.00391 0.00392 0.00410 D28 -2.09936 0.00012 0.00000 -0.00005 -0.00005 -2.09941 D29 0.00019 0.00000 0.00000 0.00403 0.00403 0.00422 D30 2.01512 0.00000 0.00000 0.00615 0.00616 2.02128 D31 1.12277 -0.00007 0.00000 0.00392 0.00395 1.12672 D32 -1.63574 -0.00011 0.00000 -0.03451 -0.03450 -1.67024 D33 -0.62410 0.00036 0.00000 0.01969 0.01976 -0.60434 D34 2.90058 0.00032 0.00000 -0.01874 -0.01869 2.88189 D35 3.06588 0.00008 0.00000 -0.01470 -0.01470 3.05117 D36 0.30738 0.00005 0.00000 -0.05313 -0.05316 0.25422 D37 -1.12269 0.00011 0.00000 -0.00924 -0.00926 -1.13195 D38 0.61733 -0.00019 0.00000 -0.02425 -0.02428 0.59306 D39 -3.06942 0.00008 0.00000 -0.01016 -0.01019 -3.07961 D40 1.63570 0.00015 0.00000 0.02873 0.02878 1.66448 D41 -2.90746 -0.00016 0.00000 0.01372 0.01376 -2.89370 D42 -0.31104 0.00011 0.00000 0.02782 0.02785 -0.28319 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.046428 0.001800 NO RMS Displacement 0.010753 0.001200 NO Predicted change in Energy=-4.688255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871959 -2.262680 1.395163 2 6 0 -0.576630 -0.962404 1.764716 3 6 0 -0.666602 0.089578 0.873272 4 6 0 0.843520 -0.367300 -0.579995 5 6 0 1.375997 -1.556877 -0.120649 6 6 0 0.626825 -2.718366 -0.057342 7 1 0 -0.731939 -3.060773 2.100683 8 1 0 0.025656 -0.817737 2.644095 9 1 0 2.265210 -1.502877 0.482151 10 1 0 -0.123186 -2.892514 -0.806777 11 1 0 1.060014 -3.608972 0.359164 12 1 0 -1.650463 -2.432657 0.674381 13 1 0 -0.351270 1.070372 1.177825 14 1 0 -1.432259 0.075185 0.120031 15 1 0 0.114183 -0.388061 -1.368307 16 1 0 1.433704 0.529230 -0.534530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383657 0.000000 3 C 2.418193 1.381823 0.000000 4 C 3.230570 2.805110 2.145038 0.000000 5 C 2.801633 2.778624 2.805513 1.381891 0.000000 6 C 2.136299 2.802070 3.228551 2.418188 1.383590 7 H 1.074391 2.130761 3.381644 4.113745 3.411658 8 H 2.110309 1.075632 2.106717 3.356569 3.164421 9 H 3.354507 3.164354 3.359227 2.106868 1.075632 10 H 2.409542 3.247078 3.465651 2.713422 2.121850 11 H 2.572608 3.414454 4.113974 3.381912 2.131000 12 H 1.074471 2.122166 2.714628 3.472623 3.249388 13 H 3.380472 2.127771 1.074311 2.566000 3.401753 14 H 2.721307 2.124543 1.074155 2.421776 3.256969 15 H 3.481873 3.259283 2.421247 1.074151 2.124842 16 H 4.102993 3.398962 2.566414 1.074313 2.127550 6 7 8 9 10 6 C 0.000000 7 H 2.573043 0.000000 8 H 3.357314 2.429086 0.000000 9 H 2.110159 3.745609 3.187322 0.000000 10 H 1.074476 2.975267 4.029315 3.049076 0.000000 11 H 1.074388 2.558223 3.752573 2.429663 1.809058 12 H 2.408960 1.809020 3.049117 4.029136 2.176666 13 H 4.103272 4.250051 2.420120 3.735176 4.437920 14 H 3.474940 3.774607 3.048561 4.036420 3.373408 15 H 2.722453 4.460179 4.036314 3.048594 2.577585 16 H 3.380183 4.952017 3.728347 2.419608 3.769132 11 12 13 14 15 11 H 0.000000 12 H 2.971492 0.000000 13 H 4.955622 3.769956 0.000000 14 H 4.454393 2.577632 1.810487 0.000000 15 H 3.775317 3.386284 2.970935 2.195729 0.000000 16 H 4.250064 4.443683 2.532020 2.974617 1.810454 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 1.070704 1.208105 -0.175176 2 6 0 1.389315 -0.003486 0.412224 3 6 0 1.069948 -1.210082 -0.180706 4 6 0 -1.075085 -1.206883 -0.177022 5 6 0 -1.389301 0.002929 0.412254 6 6 0 -1.065589 1.211286 -0.178853 7 1 0 1.282393 2.123555 0.345838 8 1 0 1.593703 -0.008049 1.468250 9 1 0 -1.593601 0.002633 1.468306 10 1 0 -1.084142 1.285093 -1.250630 11 1 0 -1.275810 2.129598 0.337692 12 1 0 1.092519 1.286444 -1.246565 13 1 0 1.262727 -2.126451 0.345838 14 1 0 1.093628 -1.291183 -1.251533 15 1 0 -1.102097 -1.292428 -1.247420 16 1 0 -1.269273 -2.120430 0.353894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5211384 3.7577811 2.3743422 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 228.6411358472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000003 0.000936 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602657545 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.001052344 0.000976714 -0.000883123 2 6 -0.003348350 0.001096496 -0.000009602 3 6 0.000817696 -0.001385806 0.001651249 4 6 0.001133536 -0.001479090 0.001342198 5 6 0.000281680 -0.000009136 -0.003511005 6 6 -0.000492798 0.001466100 0.000627977 7 1 -0.000156975 0.000422995 -0.000052525 8 1 0.001656914 -0.000519287 -0.000531643 9 1 -0.000641676 0.000184763 0.001685681 10 1 0.000462250 -0.000023423 -0.000116010 11 1 0.000065575 0.000378610 -0.000225705 12 1 -0.000078868 0.000171792 0.000415229 13 1 -0.001104677 -0.000109846 0.000286774 14 1 0.000341976 -0.000404288 -0.000094455 15 1 -0.000232913 -0.000255275 0.000470370 16 1 0.000244285 -0.000511318 -0.001055411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511005 RMS 0.001039267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337191 RMS 0.000562439 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21268 0.00543 0.01369 0.01391 0.01776 Eigenvalues --- 0.01931 0.04033 0.04564 0.05238 0.06209 Eigenvalues --- 0.06261 0.06387 0.06504 0.06567 0.07155 Eigenvalues --- 0.07849 0.07951 0.08285 0.08290 0.08682 Eigenvalues --- 0.09824 0.10060 0.15108 0.15116 0.15888 Eigenvalues --- 0.16330 0.19263 0.28678 0.34595 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34667 Eigenvalues --- 0.34774 0.34849 0.36924 0.38236 0.40351 Eigenvalues --- 0.40736 0.473291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62073 -0.54238 -0.18323 -0.18320 0.17429 R10 D42 D4 D39 D3 1 0.17417 0.13407 -0.13388 0.11189 -0.11164 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06005 -0.18320 -0.00127 -0.21268 2 R2 -0.57936 0.62073 -0.00016 0.00543 3 R3 0.00448 0.00199 -0.00132 0.01369 4 R4 0.00358 0.00308 0.00018 0.01391 5 R5 -0.05943 0.17429 -0.00061 0.01776 6 R6 0.00010 -0.01288 -0.00001 0.01931 7 R7 0.58327 -0.54238 0.00000 0.04033 8 R8 -0.00422 0.00468 -0.00114 0.04564 9 R9 -0.00331 0.00324 0.00004 0.05238 10 R10 -0.05949 0.17417 -0.00002 0.06209 11 R11 -0.00332 0.00324 -0.00004 0.06261 12 R12 -0.00423 0.00467 0.00002 0.06387 13 R13 0.05998 -0.18323 -0.00024 0.06504 14 R14 0.00011 -0.01285 0.00006 0.06567 15 R15 0.00357 0.00307 0.00009 0.07155 16 R16 0.00448 0.00199 0.00000 0.07849 17 A1 0.10757 -0.10562 -0.00009 0.07951 18 A2 -0.04602 0.03238 0.00002 0.08285 19 A3 -0.01936 0.03167 0.00000 0.08290 20 A4 0.04506 0.00091 0.00000 0.08682 21 A5 0.00904 -0.05545 -0.00002 0.09824 22 A6 -0.01864 0.01884 0.00056 0.10060 23 A7 0.00004 0.03654 0.00001 0.15108 24 A8 -0.01007 -0.01522 0.00027 0.15116 25 A9 0.01041 -0.01363 0.00000 0.15888 26 A10 -0.11023 0.09074 0.00165 0.16330 27 A11 0.04430 -0.04556 0.00001 0.19263 28 A12 0.01881 -0.00530 -0.00003 0.28678 29 A13 -0.04516 0.01458 0.00014 0.34595 30 A14 -0.00585 0.00525 0.00001 0.34602 31 A15 0.01802 -0.00418 0.00001 0.34602 32 A16 -0.11037 0.09070 -0.00014 0.34615 33 A17 -0.00566 0.00524 0.00000 0.34621 34 A18 -0.04509 0.01452 -0.00002 0.34621 35 A19 0.01894 -0.00541 -0.00056 0.34667 36 A20 0.04415 -0.04543 -0.00061 0.34774 37 A21 0.01804 -0.00418 0.00000 0.34849 38 A22 0.00059 0.03604 0.00057 0.36924 39 A23 0.01015 -0.01339 0.00000 0.38236 40 A24 -0.01034 -0.01497 0.00002 0.40351 41 A25 0.10743 -0.10552 -0.00007 0.40736 42 A26 0.00923 -0.05565 -0.00431 0.47329 43 A27 0.04513 0.00094 0.000001000.00000 44 A28 -0.01923 0.03159 0.000001000.00000 45 A29 -0.04617 0.03243 0.000001000.00000 46 A30 -0.01863 0.01884 0.000001000.00000 47 D1 0.05735 -0.05370 0.000001000.00000 48 D2 0.05413 -0.07594 0.000001000.00000 49 D3 0.16745 -0.11164 0.000001000.00000 50 D4 0.16423 -0.13388 0.000001000.00000 51 D5 -0.01100 0.06457 0.000001000.00000 52 D6 -0.01422 0.04233 0.000001000.00000 53 D7 0.00018 -0.00048 0.000001000.00000 54 D8 0.00037 -0.00054 0.000001000.00000 55 D9 0.01212 -0.00716 0.000001000.00000 56 D10 -0.01206 0.00638 0.000001000.00000 57 D11 -0.01186 0.00632 0.000001000.00000 58 D12 -0.00012 -0.00029 0.000001000.00000 59 D13 -0.00023 -0.00026 0.000001000.00000 60 D14 -0.00003 -0.00032 0.000001000.00000 61 D15 0.01172 -0.00694 0.000001000.00000 62 D16 0.05192 -0.04453 0.000001000.00000 63 D17 0.16360 -0.10430 0.000001000.00000 64 D18 -0.01560 0.01493 0.000001000.00000 65 D19 0.05129 -0.02265 0.000001000.00000 66 D20 0.16297 -0.08242 0.000001000.00000 67 D21 -0.01622 0.03681 0.000001000.00000 68 D22 -0.00021 -0.00020 0.000001000.00000 69 D23 -0.00045 0.01074 0.000001000.00000 70 D24 0.01167 0.00924 0.000001000.00000 71 D25 -0.01180 -0.00980 0.000001000.00000 72 D26 -0.01204 0.00114 0.000001000.00000 73 D27 0.00008 -0.00036 0.000001000.00000 74 D28 0.00024 -0.01128 0.000001000.00000 75 D29 -0.00001 -0.00035 0.000001000.00000 76 D30 0.01212 -0.00185 0.000001000.00000 77 D31 -0.05176 0.04481 0.000001000.00000 78 D32 -0.05112 0.02298 0.000001000.00000 79 D33 0.01562 -0.01462 0.000001000.00000 80 D34 0.01626 -0.03645 0.000001000.00000 81 D35 -0.16346 0.10450 0.000001000.00000 82 D36 -0.16282 0.08267 0.000001000.00000 83 D37 -0.05749 0.05404 0.000001000.00000 84 D38 0.01100 -0.06438 0.000001000.00000 85 D39 -0.16756 0.11189 0.000001000.00000 86 D40 -0.05429 0.07622 0.000001000.00000 87 D41 0.01420 -0.04220 0.000001000.00000 88 D42 -0.16436 0.13407 0.000001000.00000 RFO step: Lambda0=7.562213693D-06 Lambda=-2.43750058D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01019023 RMS(Int)= 0.00011482 Iteration 2 RMS(Cart)= 0.00010285 RMS(Int)= 0.00004060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61473 -0.00155 0.00000 -0.00224 -0.00224 2.61249 R2 4.03702 -0.00016 0.00000 -0.00779 -0.00780 4.02922 R3 2.03030 -0.00037 0.00000 -0.00060 -0.00060 2.02970 R4 2.03046 -0.00025 0.00000 -0.00024 -0.00024 2.03021 R5 2.61127 -0.00234 0.00000 0.00044 0.00044 2.61170 R6 2.03265 0.00042 0.00000 0.00153 0.00153 2.03418 R7 4.05353 0.00132 0.00000 -0.02072 -0.02071 4.03282 R8 2.03015 -0.00034 0.00000 -0.00045 -0.00045 2.02970 R9 2.02986 -0.00017 0.00000 0.00017 0.00017 2.03003 R10 2.61140 -0.00232 0.00000 0.00033 0.00033 2.61173 R11 2.02985 -0.00018 0.00000 0.00018 0.00018 2.03003 R12 2.03016 -0.00034 0.00000 -0.00045 -0.00045 2.02970 R13 2.61461 -0.00157 0.00000 -0.00214 -0.00214 2.61247 R14 2.03265 0.00042 0.00000 0.00153 0.00153 2.03418 R15 2.03046 -0.00024 0.00000 -0.00024 -0.00024 2.03022 R16 2.03030 -0.00037 0.00000 -0.00060 -0.00060 2.02970 A1 1.80524 0.00040 0.00000 0.00052 0.00055 1.80579 A2 2.08848 -0.00021 0.00000 -0.00019 -0.00020 2.08828 A3 2.07428 -0.00010 0.00000 -0.00132 -0.00133 2.07294 A4 1.76868 -0.00012 0.00000 -0.00440 -0.00441 1.76427 A5 1.58928 0.00022 0.00000 0.00754 0.00752 1.59680 A6 2.00141 0.00006 0.00000 -0.00021 -0.00020 2.00121 A7 2.12848 -0.00084 0.00000 -0.00763 -0.00776 2.12072 A8 2.05359 0.00016 0.00000 -0.00181 -0.00195 2.05164 A9 2.05046 0.00048 0.00000 0.00044 0.00028 2.05074 A10 1.80193 0.00018 0.00000 0.00314 0.00317 1.80509 A11 2.08637 -0.00003 0.00000 0.00035 0.00030 2.08668 A12 2.08128 -0.00022 0.00000 -0.00488 -0.00491 2.07637 A13 1.75166 0.00043 0.00000 0.00604 0.00601 1.75767 A14 1.59467 -0.00018 0.00000 0.00523 0.00525 1.59992 A15 2.00451 0.00002 0.00000 -0.00272 -0.00276 2.00175 A16 1.80228 0.00018 0.00000 0.00284 0.00287 1.80514 A17 1.59412 -0.00019 0.00000 0.00569 0.00570 1.59982 A18 1.75212 0.00046 0.00000 0.00567 0.00565 1.75777 A19 2.08167 -0.00021 0.00000 -0.00521 -0.00524 2.07644 A20 2.08590 -0.00004 0.00000 0.00073 0.00069 2.08659 A21 2.00446 0.00002 0.00000 -0.00268 -0.00272 2.00174 A22 2.12847 -0.00084 0.00000 -0.00764 -0.00776 2.12071 A23 2.05061 0.00046 0.00000 0.00030 0.00013 2.05074 A24 2.05345 0.00018 0.00000 -0.00166 -0.00180 2.05165 A25 1.80486 0.00040 0.00000 0.00084 0.00087 1.80572 A26 1.58988 0.00023 0.00000 0.00704 0.00702 1.59691 A27 1.76819 -0.00014 0.00000 -0.00402 -0.00402 1.76417 A28 2.07385 -0.00011 0.00000 -0.00097 -0.00099 2.07287 A29 2.08897 -0.00020 0.00000 -0.00059 -0.00060 2.08837 A30 2.00147 0.00006 0.00000 -0.00026 -0.00025 2.00122 D1 1.12814 -0.00007 0.00000 0.00152 0.00153 1.12967 D2 -1.66830 0.00052 0.00000 0.03105 0.03102 -1.63729 D3 3.07646 -0.00004 0.00000 -0.00370 -0.00367 3.07278 D4 0.28002 0.00055 0.00000 0.02583 0.02581 0.30582 D5 -0.59651 -0.00054 0.00000 -0.00731 -0.00729 -0.60380 D6 2.89023 0.00005 0.00000 0.02221 0.02219 2.91242 D7 0.00396 -0.00001 0.00000 -0.00354 -0.00354 0.00042 D8 -2.09074 -0.00003 0.00000 -0.00468 -0.00468 -2.09542 D9 2.17755 -0.00013 0.00000 -0.00557 -0.00556 2.17199 D10 -2.16946 0.00011 0.00000 -0.00165 -0.00166 -2.17111 D11 2.01903 0.00009 0.00000 -0.00279 -0.00280 2.01623 D12 0.00414 -0.00001 0.00000 -0.00368 -0.00368 0.00045 D13 2.09898 0.00001 0.00000 -0.00267 -0.00266 2.09632 D14 0.00428 -0.00001 0.00000 -0.00381 -0.00381 0.00048 D15 -2.01061 -0.00010 0.00000 -0.00470 -0.00469 -2.01530 D16 -1.13041 0.00021 0.00000 0.00070 0.00068 -1.12973 D17 -3.05426 -0.00044 0.00000 -0.00910 -0.00911 -3.06337 D18 0.60097 0.00003 0.00000 0.00723 0.00722 0.60818 D19 1.66662 -0.00045 0.00000 -0.02919 -0.02920 1.63742 D20 -0.25724 -0.00109 0.00000 -0.03899 -0.03899 -0.29623 D21 -2.88519 -0.00062 0.00000 -0.02265 -0.02267 -2.90786 D22 0.00391 -0.00001 0.00000 -0.00351 -0.00352 0.00039 D23 2.10754 -0.00025 0.00000 -0.00683 -0.00683 2.10071 D24 -2.15859 -0.00022 0.00000 -0.00770 -0.00770 -2.16629 D25 2.16660 0.00020 0.00000 0.00051 0.00051 2.16711 D26 -2.01295 -0.00004 0.00000 -0.00280 -0.00280 -2.01576 D27 0.00410 -0.00001 0.00000 -0.00368 -0.00368 0.00042 D28 -2.09941 0.00023 0.00000 -0.00046 -0.00046 -2.09987 D29 0.00422 -0.00001 0.00000 -0.00378 -0.00378 0.00044 D30 2.02128 0.00003 0.00000 -0.00465 -0.00465 2.01663 D31 1.12672 -0.00019 0.00000 0.00265 0.00266 1.12938 D32 -1.67024 0.00046 0.00000 0.03249 0.03250 -1.63774 D33 -0.60434 0.00000 0.00000 -0.00414 -0.00413 -0.60846 D34 2.88189 0.00065 0.00000 0.02570 0.02571 2.90760 D35 3.05117 0.00048 0.00000 0.01197 0.01197 3.06315 D36 0.25422 0.00113 0.00000 0.04181 0.04181 0.29603 D37 -1.13195 0.00009 0.00000 0.00187 0.00186 -1.13009 D38 0.59306 0.00057 0.00000 0.01041 0.01039 0.60345 D39 -3.07961 0.00008 0.00000 0.00657 0.00655 -3.07306 D40 1.66448 -0.00050 0.00000 -0.02766 -0.02763 1.63685 D41 -2.89370 -0.00003 0.00000 -0.01912 -0.01909 -2.91280 D42 -0.28319 -0.00052 0.00000 -0.02295 -0.02294 -0.30612 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.048938 0.001800 NO RMS Displacement 0.010197 0.001200 NO Predicted change in Energy=-1.196397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872239 -2.259420 1.390506 2 6 0 -0.573407 -0.962970 1.766198 3 6 0 -0.661554 0.086805 0.871615 4 6 0 0.838465 -0.368874 -0.576343 5 6 0 1.377359 -1.555952 -0.117491 6 6 0 0.625909 -2.714752 -0.056694 7 1 0 -0.732800 -3.061256 2.091394 8 1 0 0.051553 -0.827006 2.632029 9 1 0 2.251601 -1.496088 0.507682 10 1 0 -0.117360 -2.889228 -0.812557 11 1 0 1.055168 -3.605049 0.363701 12 1 0 -1.654863 -2.422437 0.672775 13 1 0 -0.353119 1.069595 1.175951 14 1 0 -1.432816 0.069923 0.124034 15 1 0 0.111165 -0.398625 -1.366375 16 1 0 1.427739 0.528481 -0.542544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382471 0.000000 3 C 2.412137 1.382055 0.000000 4 C 3.220119 2.798898 2.134077 0.000000 5 C 2.798145 2.775861 2.798955 1.382066 0.000000 6 C 2.132173 2.798220 3.219944 2.412127 1.382458 7 H 1.074071 2.129310 3.376865 4.103000 3.405566 8 H 2.108691 1.076440 2.107754 3.335081 3.138310 9 H 3.334731 3.138272 3.335336 2.107765 1.076440 10 H 2.412465 3.250912 3.462565 2.705843 2.120124 11 H 2.565141 3.405854 4.103035 3.376903 2.129354 12 H 1.074343 2.120180 2.706010 3.463250 3.251106 13 H 3.376071 2.127965 1.074071 2.561172 3.400154 14 H 2.709988 2.121828 1.074248 2.416979 3.255593 15 H 3.468434 3.255786 2.416886 1.074244 2.121878 16 H 4.098655 3.399898 2.561264 1.074073 2.127927 6 7 8 9 10 6 C 0.000000 7 H 2.565236 0.000000 8 H 3.335071 2.428861 0.000000 9 H 2.108681 3.723512 3.130612 0.000000 10 H 1.074346 2.973431 4.018266 3.048909 0.000000 11 H 1.074069 2.545086 3.724255 2.428971 1.808536 12 H 2.412363 1.808527 3.048923 4.018189 2.188155 13 H 4.098681 4.248072 2.425081 3.716703 4.436443 14 H 3.467769 3.763616 3.049241 4.021754 3.371083 15 H 2.710105 4.445002 4.021728 3.049259 2.561649 16 H 3.376025 4.948916 3.716067 2.424996 3.760449 11 12 13 14 15 11 H 0.000000 12 H 2.972940 0.000000 13 H 4.949274 3.760586 0.000000 14 H 4.444426 2.561694 1.808762 0.000000 15 H 3.763703 3.372359 2.972314 2.196527 0.000000 16 H 4.248077 4.437044 2.533276 2.972773 1.808754 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 1.066281 1.206198 -0.178416 2 6 0 1.387935 -0.000291 0.415006 3 6 0 1.066836 -1.205938 -0.179457 4 6 0 -1.067240 -1.205699 -0.179077 5 6 0 -1.387925 0.000249 0.415023 6 6 0 -1.065892 1.206428 -0.178793 7 1 0 1.272802 2.124542 0.338907 8 1 0 1.565339 -0.001288 1.476727 9 1 0 -1.565273 -0.000353 1.476754 10 1 0 -1.093742 1.278914 -1.250329 11 1 0 -1.272284 2.125067 0.338050 12 1 0 1.094413 1.279191 -1.249907 13 1 0 1.266371 -2.123524 0.341936 14 1 0 1.097915 -1.282500 -1.250522 15 1 0 -1.098612 -1.282730 -1.250097 16 1 0 -1.266905 -2.123004 0.342765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345735 3.7730471 2.3868233 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 228.9703774829 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000002 -0.000900 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=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) = -231.602781659 A.U. after 11 cycles NFock= 11 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 0.000057898 0.000396500 0.000462905 2 6 -0.000926513 0.000040346 -0.000660398 3 6 0.000321081 0.000026652 0.001072843 4 6 0.001038484 -0.000190289 0.000385704 5 6 -0.000629923 -0.000043716 -0.000949035 6 6 0.000557923 0.000242666 -0.000022739 7 1 -0.000060051 0.000105642 0.000024261 8 1 0.000089967 -0.000119511 -0.000210007 9 1 -0.000233853 -0.000021608 0.000101922 10 1 0.000107874 -0.000043436 -0.000034538 11 1 0.000057217 0.000074017 -0.000083152 12 1 -0.000044251 0.000007893 0.000110143 13 1 -0.000458691 0.000036743 0.000142820 14 1 0.000112936 -0.000218375 -0.000066970 15 1 -0.000128640 -0.000150208 0.000165479 16 1 0.000138542 -0.000143315 -0.000439238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072843 RMS 0.000372141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814703 RMS 0.000209922 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21270 0.00544 0.01389 0.01523 0.01790 Eigenvalues --- 0.01955 0.04073 0.04439 0.05253 0.06224 Eigenvalues --- 0.06248 0.06403 0.06518 0.06585 0.07185 Eigenvalues --- 0.07854 0.07900 0.08277 0.08292 0.08661 Eigenvalues --- 0.09853 0.10128 0.14956 0.14957 0.15923 Eigenvalues --- 0.16240 0.19243 0.28460 0.34592 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34665 Eigenvalues --- 0.34788 0.34849 0.36847 0.38227 0.40330 Eigenvalues --- 0.40715 0.472731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.61667 -0.54620 -0.18203 -0.18202 0.17564 R10 D42 D4 D39 D3 1 0.17553 0.13415 -0.13411 0.11216 -0.11205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05988 -0.18203 -0.00011 -0.21270 2 R2 -0.58042 0.61667 0.00000 0.00544 3 R3 0.00440 0.00218 0.00000 0.01389 4 R4 0.00349 0.00317 0.00007 0.01523 5 R5 -0.05968 0.17564 -0.00020 0.01790 6 R6 0.00003 -0.01294 0.00000 0.01955 7 R7 0.58170 -0.54620 0.00000 0.04073 8 R8 -0.00431 0.00497 0.00012 0.04439 9 R9 -0.00340 0.00349 0.00000 0.05253 10 R10 -0.05970 0.17553 0.00003 0.06224 11 R11 -0.00341 0.00350 0.00001 0.06248 12 R12 -0.00431 0.00496 0.00000 0.06403 13 R13 0.05985 -0.18202 -0.00006 0.06518 14 R14 0.00003 -0.01291 0.00000 0.06585 15 R15 0.00348 0.00315 0.00004 0.07185 16 R16 0.00439 0.00218 0.00000 0.07854 17 A1 0.10851 -0.10506 -0.00007 0.07900 18 A2 -0.04592 0.03227 0.00000 0.08277 19 A3 -0.01981 0.03213 0.00007 0.08292 20 A4 0.04480 0.00184 0.00000 0.08661 21 A5 0.00841 -0.05638 0.00005 0.09853 22 A6 -0.01893 0.01871 0.00006 0.10128 23 A7 0.00007 0.03742 0.00002 0.14956 24 A8 -0.01004 -0.01490 0.00003 0.14957 25 A9 0.01012 -0.01400 -0.00001 0.15923 26 A10 -0.10926 0.09112 0.00074 0.16240 27 A11 0.04529 -0.04677 0.00000 0.19243 28 A12 0.01983 -0.00579 0.00102 0.28460 29 A13 -0.04495 0.01464 0.00002 0.34592 30 A14 -0.00747 0.00719 0.00000 0.34602 31 A15 0.01875 -0.00539 0.00000 0.34602 32 A16 -0.10941 0.09116 -0.00001 0.34615 33 A17 -0.00726 0.00718 0.00000 0.34621 34 A18 -0.04490 0.01452 0.00000 0.34621 35 A19 0.01983 -0.00584 -0.00011 0.34665 36 A20 0.04522 -0.04668 -0.00010 0.34788 37 A21 0.01877 -0.00538 0.00000 0.34849 38 A22 0.00018 0.03731 -0.00057 0.36847 39 A23 0.01007 -0.01392 0.00000 0.38227 40 A24 -0.01009 -0.01490 0.00000 0.40330 41 A25 0.10837 -0.10493 0.00050 0.40715 42 A26 0.00863 -0.05660 -0.00126 0.47273 43 A27 0.04485 0.00189 0.000001000.00000 44 A28 -0.01981 0.03219 0.000001000.00000 45 A29 -0.04598 0.03220 0.000001000.00000 46 A30 -0.01892 0.01872 0.000001000.00000 47 D1 0.05589 -0.05578 0.000001000.00000 48 D2 0.05339 -0.07784 0.000001000.00000 49 D3 0.16618 -0.11205 0.000001000.00000 50 D4 0.16368 -0.13411 0.000001000.00000 51 D5 -0.01216 0.06312 0.000001000.00000 52 D6 -0.01466 0.04106 0.000001000.00000 53 D7 0.00004 -0.00019 0.000001000.00000 54 D8 -0.00013 0.00049 0.000001000.00000 55 D9 0.01182 -0.00597 0.000001000.00000 56 D10 -0.01186 0.00560 0.000001000.00000 57 D11 -0.01204 0.00628 0.000001000.00000 58 D12 -0.00009 -0.00018 0.000001000.00000 59 D13 0.00016 -0.00089 0.000001000.00000 60 D14 -0.00001 -0.00021 0.000001000.00000 61 D15 0.01194 -0.00667 0.000001000.00000 62 D16 0.05438 -0.04339 0.000001000.00000 63 D17 0.16508 -0.10310 0.000001000.00000 64 D18 -0.01361 0.01806 0.000001000.00000 65 D19 0.05275 -0.02154 0.000001000.00000 66 D20 0.16345 -0.08125 0.000001000.00000 67 D21 -0.01524 0.03991 0.000001000.00000 68 D22 -0.00004 -0.00018 0.000001000.00000 69 D23 -0.00046 0.01164 0.000001000.00000 70 D24 0.01165 0.00951 0.000001000.00000 71 D25 -0.01161 -0.00994 0.000001000.00000 72 D26 -0.01203 0.00188 0.000001000.00000 73 D27 0.00008 -0.00025 0.000001000.00000 74 D28 0.00043 -0.01206 0.000001000.00000 75 D29 0.00001 -0.00024 0.000001000.00000 76 D30 0.01212 -0.00237 0.000001000.00000 77 D31 -0.05416 0.04348 0.000001000.00000 78 D32 -0.05255 0.02170 0.000001000.00000 79 D33 0.01367 -0.01797 0.000001000.00000 80 D34 0.01527 -0.03975 0.000001000.00000 81 D35 -0.16492 0.10310 0.000001000.00000 82 D36 -0.16331 0.08132 0.000001000.00000 83 D37 -0.05611 0.05601 0.000001000.00000 84 D38 0.01210 -0.06304 0.000001000.00000 85 D39 -0.16634 0.11216 0.000001000.00000 86 D40 -0.05359 0.07801 0.000001000.00000 87 D41 0.01463 -0.04104 0.000001000.00000 88 D42 -0.16382 0.13415 0.000001000.00000 RFO step: Lambda0=6.087719444D-08 Lambda=-1.51497796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123070 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61249 -0.00052 0.00000 -0.00141 -0.00141 2.61108 R2 4.02922 0.00048 0.00000 0.00561 0.00561 4.03484 R3 2.02970 -0.00007 0.00000 -0.00028 -0.00028 2.02942 R4 2.03021 -0.00004 0.00000 -0.00014 -0.00014 2.03008 R5 2.61170 -0.00067 0.00000 -0.00129 -0.00129 2.61042 R6 2.03418 -0.00013 0.00000 0.00009 0.00009 2.03427 R7 4.03282 0.00081 0.00000 0.00674 0.00674 4.03956 R8 2.02970 -0.00006 0.00000 -0.00024 -0.00024 2.02946 R9 2.03003 -0.00003 0.00000 -0.00012 -0.00012 2.02992 R10 2.61173 -0.00067 0.00000 -0.00130 -0.00130 2.61043 R11 2.03003 -0.00003 0.00000 -0.00011 -0.00011 2.02991 R12 2.02970 -0.00006 0.00000 -0.00024 -0.00024 2.02947 R13 2.61247 -0.00052 0.00000 -0.00140 -0.00140 2.61106 R14 2.03418 -0.00013 0.00000 0.00009 0.00009 2.03427 R15 2.03022 -0.00004 0.00000 -0.00014 -0.00014 2.03008 R16 2.02970 -0.00007 0.00000 -0.00028 -0.00028 2.02942 A1 1.80579 0.00002 0.00000 -0.00074 -0.00074 1.80505 A2 2.08828 -0.00007 0.00000 -0.00001 -0.00001 2.08827 A3 2.07294 0.00000 0.00000 0.00040 0.00040 2.07334 A4 1.76427 0.00013 0.00000 -0.00051 -0.00051 1.76377 A5 1.59680 -0.00002 0.00000 -0.00057 -0.00057 1.59623 A6 2.00121 0.00000 0.00000 0.00057 0.00057 2.00177 A7 2.12072 0.00037 0.00000 0.00074 0.00074 2.12146 A8 2.05164 -0.00022 0.00000 -0.00043 -0.00043 2.05121 A9 2.05074 -0.00018 0.00000 -0.00008 -0.00008 2.05066 A10 1.80509 -0.00003 0.00000 -0.00096 -0.00096 1.80414 A11 2.08668 0.00002 0.00000 0.00073 0.00073 2.08740 A12 2.07637 -0.00011 0.00000 -0.00043 -0.00043 2.07593 A13 1.75767 0.00035 0.00000 0.00096 0.00096 1.75863 A14 1.59992 -0.00016 0.00000 -0.00166 -0.00166 1.59826 A15 2.00175 0.00002 0.00000 0.00051 0.00051 2.00226 A16 1.80514 -0.00003 0.00000 -0.00097 -0.00097 1.80417 A17 1.59982 -0.00016 0.00000 -0.00164 -0.00164 1.59818 A18 1.75777 0.00035 0.00000 0.00095 0.00095 1.75872 A19 2.07644 -0.00012 0.00000 -0.00045 -0.00046 2.07598 A20 2.08659 0.00002 0.00000 0.00075 0.00075 2.08734 A21 2.00174 0.00002 0.00000 0.00052 0.00052 2.00225 A22 2.12071 0.00037 0.00000 0.00074 0.00074 2.12145 A23 2.05074 -0.00018 0.00000 -0.00008 -0.00008 2.05066 A24 2.05165 -0.00022 0.00000 -0.00043 -0.00043 2.05122 A25 1.80572 0.00002 0.00000 -0.00072 -0.00072 1.80500 A26 1.59691 -0.00002 0.00000 -0.00058 -0.00058 1.59633 A27 1.76417 0.00013 0.00000 -0.00050 -0.00050 1.76367 A28 2.07287 0.00000 0.00000 0.00041 0.00041 2.07328 A29 2.08837 -0.00007 0.00000 -0.00002 -0.00002 2.08835 A30 2.00122 0.00000 0.00000 0.00057 0.00057 2.00179 D1 1.12967 -0.00018 0.00000 0.00144 0.00144 1.13111 D2 -1.63729 -0.00007 0.00000 0.00079 0.00079 -1.63649 D3 3.07278 -0.00003 0.00000 0.00029 0.00029 3.07307 D4 0.30582 0.00007 0.00000 -0.00036 -0.00036 0.30546 D5 -0.60380 -0.00016 0.00000 0.00242 0.00242 -0.60138 D6 2.91242 -0.00006 0.00000 0.00177 0.00177 2.91420 D7 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D8 -2.09542 0.00000 0.00000 -0.00019 -0.00019 -2.09561 D9 2.17199 -0.00001 0.00000 -0.00058 -0.00058 2.17141 D10 -2.17111 0.00001 0.00000 0.00047 0.00047 -2.17065 D11 2.01623 0.00001 0.00000 0.00033 0.00033 2.01656 D12 0.00045 0.00000 0.00000 -0.00006 -0.00006 0.00039 D13 2.09632 0.00000 0.00000 0.00008 0.00008 2.09640 D14 0.00048 0.00000 0.00000 -0.00006 -0.00006 0.00042 D15 -2.01530 -0.00001 0.00000 -0.00045 -0.00045 -2.01575 D16 -1.12973 0.00020 0.00000 -0.00128 -0.00128 -1.13101 D17 -3.06337 -0.00021 0.00000 -0.00215 -0.00215 -3.06552 D18 0.60818 -0.00004 0.00000 -0.00398 -0.00397 0.60421 D19 1.63742 0.00009 0.00000 -0.00070 -0.00070 1.63671 D20 -0.29623 -0.00032 0.00000 -0.00158 -0.00158 -0.29780 D21 -2.90786 -0.00016 0.00000 -0.00340 -0.00340 -2.91126 D22 0.00039 0.00000 0.00000 -0.00005 -0.00005 0.00035 D23 2.10071 -0.00017 0.00000 -0.00117 -0.00117 2.09954 D24 -2.16629 -0.00015 0.00000 -0.00089 -0.00089 -2.16718 D25 2.16711 0.00015 0.00000 0.00078 0.00078 2.16789 D26 -2.01576 -0.00002 0.00000 -0.00034 -0.00034 -2.01610 D27 0.00042 0.00000 0.00000 -0.00006 -0.00006 0.00036 D28 -2.09987 0.00017 0.00000 0.00106 0.00105 -2.09882 D29 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00038 D30 2.01663 0.00002 0.00000 0.00021 0.00021 2.01684 D31 1.12938 -0.00020 0.00000 0.00132 0.00132 1.13070 D32 -1.63774 -0.00009 0.00000 0.00074 0.00074 -1.63700 D33 -0.60846 0.00004 0.00000 0.00401 0.00401 -0.60445 D34 2.90760 0.00015 0.00000 0.00343 0.00343 2.91103 D35 3.06315 0.00021 0.00000 0.00218 0.00218 3.06533 D36 0.29603 0.00032 0.00000 0.00160 0.00159 0.29762 D37 -1.13009 0.00018 0.00000 -0.00140 -0.00140 -1.13148 D38 0.60345 0.00016 0.00000 -0.00238 -0.00238 0.60107 D39 -3.07306 0.00003 0.00000 -0.00025 -0.00025 -3.07331 D40 1.63685 0.00007 0.00000 -0.00074 -0.00074 1.63611 D41 -2.91280 0.00006 0.00000 -0.00172 -0.00172 -2.91452 D42 -0.30612 -0.00007 0.00000 0.00040 0.00040 -0.30572 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.004138 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-7.543257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873370 -2.258578 1.391262 2 6 0 -0.573727 -0.962934 1.766341 3 6 0 -0.662582 0.087031 0.873107 4 6 0 0.839912 -0.369418 -0.577301 5 6 0 1.377504 -1.556037 -0.117800 6 6 0 0.626897 -2.714546 -0.057921 7 1 0 -0.733367 -3.060336 2.091901 8 1 0 0.052154 -0.827640 2.631670 9 1 0 2.251085 -1.496318 0.508391 10 1 0 -0.116750 -2.888832 -0.813353 11 1 0 1.055982 -3.604492 0.363020 12 1 0 -1.655503 -2.421602 0.673105 13 1 0 -0.355309 1.069989 1.177631 14 1 0 -1.432724 0.068891 0.124489 15 1 0 0.111229 -0.399740 -1.365955 16 1 0 1.429371 0.527710 -0.544706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381724 0.000000 3 C 2.411389 1.381372 0.000000 4 C 3.221723 2.800589 2.137643 0.000000 5 C 2.799511 2.776520 2.800628 1.381380 0.000000 6 C 2.135144 2.799567 3.221553 2.411381 1.381716 7 H 1.073925 2.128514 3.375854 4.103765 3.406093 8 H 2.107793 1.076488 2.107134 3.335870 3.137945 9 H 3.335074 3.137914 3.336086 2.107141 1.076488 10 H 2.414543 3.251573 3.463789 2.705248 2.119653 11 H 2.567326 3.406331 4.103778 3.375884 2.128551 12 H 1.074271 2.119697 2.705389 3.464400 3.251748 13 H 3.375408 2.127690 1.073945 2.565197 3.402469 14 H 2.708266 2.120901 1.074187 2.418574 3.255223 15 H 3.467990 3.255400 2.418497 1.074185 2.120935 16 H 4.100485 3.402258 2.565279 1.073947 2.127661 6 7 8 9 10 6 C 0.000000 7 H 2.567417 0.000000 8 H 3.335363 2.427618 0.000000 9 H 2.107789 3.722985 3.129016 0.000000 10 H 1.074273 2.974917 4.018112 3.048400 0.000000 11 H 1.073922 2.546941 3.723620 2.427714 1.808680 12 H 2.414450 1.808674 3.048407 4.018048 2.189891 13 H 4.100491 4.247164 2.425129 3.718482 4.437701 14 H 3.467397 3.761898 3.048703 4.020910 3.370380 15 H 2.708356 4.443972 4.020894 3.048711 2.559867 16 H 3.375374 4.950071 3.717937 2.425060 3.759709 11 12 13 14 15 11 H 0.000000 12 H 2.974481 0.000000 13 H 4.950364 3.759822 0.000000 14 H 4.443456 2.559915 1.808903 0.000000 15 H 3.761961 3.371503 2.974490 2.196549 0.000000 16 H 4.247173 4.438237 2.538817 2.974882 1.808898 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 1.067788 1.205720 -0.178469 2 6 0 1.388265 -0.000264 0.414877 3 6 0 1.068599 -1.205668 -0.179265 4 6 0 -1.069044 -1.205389 -0.178930 5 6 0 -1.388255 0.000301 0.414894 6 6 0 -1.067356 1.205991 -0.178801 7 1 0 1.273776 2.123821 0.339194 8 1 0 1.564537 -0.000929 1.476835 9 1 0 -1.564479 -0.000006 1.476859 10 1 0 -1.094605 1.278546 -1.250275 11 1 0 -1.273165 2.124364 0.338445 12 1 0 1.095286 1.278713 -1.249904 13 1 0 1.269099 -2.123341 0.341346 14 1 0 1.097918 -1.281201 -1.250391 15 1 0 -1.098631 -1.281318 -1.250019 16 1 0 -1.269718 -2.122806 0.342068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371959 3.7673389 2.3851675 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 228.9508415208 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 0.000008 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) = -231.602792960 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000095122 -0.000180974 0.000125605 2 6 -0.000504095 0.000261795 -0.000201447 3 6 0.000267079 0.000239384 0.000634486 4 6 0.000680474 0.000114090 0.000236345 5 6 -0.000120474 0.000147164 -0.000573078 6 6 0.000066915 -0.000171687 0.000154240 7 1 -0.000068905 -0.000002825 0.000045278 8 1 0.000002593 -0.000075048 -0.000164077 9 1 -0.000178006 -0.000021273 0.000010052 10 1 0.000076088 -0.000083062 -0.000058011 11 1 0.000044383 -0.000034310 -0.000058964 12 1 -0.000078615 -0.000031879 0.000090423 13 1 -0.000345224 0.000085797 0.000101499 14 1 0.000068261 -0.000123815 -0.000088599 15 1 -0.000121463 -0.000069548 0.000094269 16 1 0.000115867 -0.000053809 -0.000348022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680474 RMS 0.000221102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578677 RMS 0.000135430 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21286 0.00544 0.01391 0.01532 0.01776 Eigenvalues --- 0.01955 0.04066 0.04538 0.05249 0.06253 Eigenvalues --- 0.06291 0.06402 0.06494 0.06579 0.07212 Eigenvalues --- 0.07831 0.07852 0.08255 0.08276 0.08663 Eigenvalues --- 0.09852 0.10125 0.13518 0.14961 0.14966 Eigenvalues --- 0.15908 0.19239 0.25892 0.34590 0.34602 Eigenvalues --- 0.34602 0.34615 0.34621 0.34621 0.34670 Eigenvalues --- 0.34808 0.34849 0.36231 0.38232 0.40028 Eigenvalues --- 0.40332 0.476461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.58746 -0.58000 -0.18053 -0.18051 0.17802 R10 D4 D42 D3 D39 1 0.17795 -0.13496 0.13407 -0.11342 0.11259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05989 -0.18051 -0.00026 -0.21286 2 R2 -0.58042 0.58746 -0.00003 0.00544 3 R3 0.00439 0.00269 0.00000 0.01391 4 R4 0.00349 0.00336 0.00005 0.01532 5 R5 -0.05969 0.17802 0.00044 0.01776 6 R6 0.00003 -0.01316 0.00000 0.01955 7 R7 0.58161 -0.58000 0.00000 0.04066 8 R8 -0.00431 0.00554 -0.00002 0.04538 9 R9 -0.00340 0.00349 0.00000 0.05249 10 R10 -0.05971 0.17795 0.00000 0.06253 11 R11 -0.00341 0.00350 0.00001 0.06291 12 R12 -0.00432 0.00553 0.00000 0.06402 13 R13 0.05986 -0.18053 -0.00006 0.06494 14 R14 0.00003 -0.01313 0.00000 0.06579 15 R15 0.00348 0.00334 -0.00004 0.07212 16 R16 0.00439 0.00268 0.00015 0.07831 17 A1 0.10858 -0.10173 -0.00001 0.07852 18 A2 -0.04579 0.03200 0.00007 0.08255 19 A3 -0.01970 0.02994 0.00000 0.08276 20 A4 0.04478 0.00414 0.00000 0.08663 21 A5 0.00835 -0.05317 0.00003 0.09852 22 A6 -0.01885 0.01620 0.00006 0.10125 23 A7 0.00005 0.03362 0.00069 0.13518 24 A8 -0.01005 -0.01256 0.00000 0.14961 25 A9 0.01013 -0.01283 0.00003 0.14966 26 A10 -0.10928 0.09533 0.00000 0.15908 27 A11 0.04529 -0.04919 0.00000 0.19239 28 A12 0.01963 -0.00473 0.00071 0.25892 29 A13 -0.04485 0.01063 -0.00001 0.34590 30 A14 -0.00754 0.01390 0.00000 0.34602 31 A15 0.01867 -0.00722 0.00000 0.34602 32 A16 -0.10942 0.09550 -0.00001 0.34615 33 A17 -0.00732 0.01372 0.00000 0.34621 34 A18 -0.04480 0.01062 0.00000 0.34621 35 A19 0.01963 -0.00464 0.00000 0.34670 36 A20 0.04522 -0.04927 0.00003 0.34808 37 A21 0.01868 -0.00724 0.00000 0.34849 38 A22 0.00016 0.03352 -0.00035 0.36231 39 A23 0.01009 -0.01272 0.00000 0.38232 40 A24 -0.01010 -0.01261 -0.00042 0.40028 41 A25 0.10844 -0.10172 0.00000 0.40332 42 A26 0.00857 -0.05324 0.00012 0.47646 43 A27 0.04483 0.00410 0.000001000.00000 44 A28 -0.01969 0.02988 0.000001000.00000 45 A29 -0.04585 0.03208 0.000001000.00000 46 A30 -0.01883 0.01622 0.000001000.00000 47 D1 0.05585 -0.06229 0.000001000.00000 48 D2 0.05339 -0.08383 0.000001000.00000 49 D3 0.16619 -0.11342 0.000001000.00000 50 D4 0.16372 -0.13496 0.000001000.00000 51 D5 -0.01224 0.05157 0.000001000.00000 52 D6 -0.01471 0.03003 0.000001000.00000 53 D7 0.00004 0.00094 0.000001000.00000 54 D8 -0.00013 0.00236 0.000001000.00000 55 D9 0.01179 -0.00262 0.000001000.00000 56 D10 -0.01183 0.00459 0.000001000.00000 57 D11 -0.01200 0.00600 0.000001000.00000 58 D12 -0.00008 0.00103 0.000001000.00000 59 D13 0.00016 -0.00038 0.000001000.00000 60 D14 -0.00001 0.00103 0.000001000.00000 61 D15 0.01191 -0.00394 0.000001000.00000 62 D16 0.05443 -0.03845 0.000001000.00000 63 D17 0.16517 -0.09508 0.000001000.00000 64 D18 -0.01358 0.03372 0.000001000.00000 65 D19 0.05278 -0.01686 0.000001000.00000 66 D20 0.16351 -0.07349 0.000001000.00000 67 D21 -0.01523 0.05531 0.000001000.00000 68 D22 -0.00004 0.00096 0.000001000.00000 69 D23 -0.00038 0.01640 0.000001000.00000 70 D24 0.01171 0.01335 0.000001000.00000 71 D25 -0.01167 -0.01142 0.000001000.00000 72 D26 -0.01200 0.00403 0.000001000.00000 73 D27 0.00008 0.00097 0.000001000.00000 74 D28 0.00034 -0.01442 0.000001000.00000 75 D29 0.00001 0.00102 0.000001000.00000 76 D30 0.01209 -0.00203 0.000001000.00000 77 D31 -0.05421 0.03746 0.000001000.00000 78 D32 -0.05258 0.01597 0.000001000.00000 79 D33 0.01363 -0.03463 0.000001000.00000 80 D34 0.01526 -0.05612 0.000001000.00000 81 D35 -0.16501 0.09415 0.000001000.00000 82 D36 -0.16338 0.07267 0.000001000.00000 83 D37 -0.05608 0.06144 0.000001000.00000 84 D38 0.01218 -0.05251 0.000001000.00000 85 D39 -0.16635 0.11259 0.000001000.00000 86 D40 -0.05359 0.08292 0.000001000.00000 87 D41 0.01467 -0.03103 0.000001000.00000 88 D42 -0.16385 0.13407 0.000001000.00000 RFO step: Lambda0=3.146999308D-07 Lambda=-1.83366080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252563 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00019 0.00000 0.00019 0.00019 2.61127 R2 4.03484 0.00022 0.00000 0.01089 0.01089 4.04573 R3 2.02942 0.00002 0.00000 0.00001 0.00001 2.02944 R4 2.03008 0.00000 0.00000 0.00007 0.00007 2.03014 R5 2.61042 -0.00013 0.00000 0.00009 0.00009 2.61051 R6 2.03427 -0.00014 0.00000 -0.00011 -0.00011 2.03416 R7 4.03956 0.00058 0.00000 0.01047 0.01047 4.05003 R8 2.02946 0.00001 0.00000 -0.00008 -0.00008 2.02938 R9 2.02992 0.00001 0.00000 0.00021 0.00021 2.03012 R10 2.61043 -0.00013 0.00000 0.00005 0.00005 2.61048 R11 2.02991 0.00002 0.00000 0.00021 0.00021 2.03012 R12 2.02947 0.00001 0.00000 -0.00008 -0.00008 2.02938 R13 2.61106 0.00019 0.00000 0.00023 0.00023 2.61129 R14 2.03427 -0.00014 0.00000 -0.00011 -0.00011 2.03416 R15 2.03008 0.00000 0.00000 0.00006 0.00006 2.03014 R16 2.02942 0.00002 0.00000 0.00002 0.00002 2.02944 A1 1.80505 -0.00001 0.00000 -0.00141 -0.00141 1.80364 A2 2.08827 -0.00003 0.00000 0.00015 0.00015 2.08842 A3 2.07334 0.00001 0.00000 0.00117 0.00117 2.07451 A4 1.76377 0.00011 0.00000 -0.00076 -0.00076 1.76300 A5 1.59623 0.00000 0.00000 -0.00091 -0.00091 1.59532 A6 2.00177 -0.00003 0.00000 0.00029 0.00029 2.00207 A7 2.12146 0.00038 0.00000 0.00223 0.00223 2.12370 A8 2.05121 -0.00020 0.00000 -0.00131 -0.00131 2.04990 A9 2.05066 -0.00019 0.00000 -0.00074 -0.00074 2.04992 A10 1.80414 -0.00005 0.00000 -0.00119 -0.00119 1.80294 A11 2.08740 0.00002 0.00000 0.00124 0.00124 2.08865 A12 2.07593 -0.00006 0.00000 -0.00040 -0.00041 2.07553 A13 1.75863 0.00028 0.00000 0.00300 0.00299 1.76162 A14 1.59826 -0.00013 0.00000 -0.00425 -0.00425 1.59401 A15 2.00226 -0.00001 0.00000 0.00029 0.00029 2.00256 A16 1.80417 -0.00005 0.00000 -0.00131 -0.00131 1.80286 A17 1.59818 -0.00013 0.00000 -0.00406 -0.00406 1.59412 A18 1.75872 0.00028 0.00000 0.00283 0.00283 1.76155 A19 2.07598 -0.00006 0.00000 -0.00053 -0.00054 2.07544 A20 2.08734 0.00002 0.00000 0.00140 0.00140 2.08874 A21 2.00225 -0.00001 0.00000 0.00031 0.00031 2.00257 A22 2.12145 0.00038 0.00000 0.00223 0.00224 2.12369 A23 2.05066 -0.00019 0.00000 -0.00078 -0.00078 2.04988 A24 2.05122 -0.00020 0.00000 -0.00127 -0.00127 2.04995 A25 1.80500 -0.00001 0.00000 -0.00129 -0.00129 1.80371 A26 1.59633 -0.00001 0.00000 -0.00110 -0.00110 1.59523 A27 1.76367 0.00011 0.00000 -0.00060 -0.00060 1.76306 A28 2.07328 0.00001 0.00000 0.00131 0.00130 2.07458 A29 2.08835 -0.00003 0.00000 -0.00001 -0.00001 2.08834 A30 2.00179 -0.00003 0.00000 0.00027 0.00027 2.00206 D1 1.13111 -0.00014 0.00000 0.00208 0.00208 1.13320 D2 -1.63649 -0.00008 0.00000 0.00171 0.00171 -1.63478 D3 3.07307 -0.00002 0.00000 0.00021 0.00021 3.07328 D4 0.30546 0.00004 0.00000 -0.00016 -0.00016 0.30530 D5 -0.60138 -0.00013 0.00000 0.00362 0.00362 -0.59776 D6 2.91420 -0.00007 0.00000 0.00325 0.00325 2.91744 D7 0.00037 0.00000 0.00000 -0.00130 -0.00130 -0.00093 D8 -2.09561 -0.00001 0.00000 -0.00213 -0.00213 -2.09774 D9 2.17141 0.00001 0.00000 -0.00208 -0.00208 2.16933 D10 -2.17065 -0.00001 0.00000 -0.00059 -0.00059 -2.17123 D11 2.01656 -0.00002 0.00000 -0.00141 -0.00141 2.01515 D12 0.00039 0.00000 0.00000 -0.00137 -0.00137 -0.00097 D13 2.09640 0.00000 0.00000 -0.00058 -0.00058 2.09581 D14 0.00042 0.00000 0.00000 -0.00141 -0.00141 -0.00099 D15 -2.01575 0.00002 0.00000 -0.00136 -0.00136 -2.01711 D16 -1.13101 0.00016 0.00000 -0.00089 -0.00089 -1.13190 D17 -3.06552 -0.00016 0.00000 -0.00436 -0.00437 -3.06989 D18 0.60421 -0.00004 0.00000 -0.00680 -0.00680 0.59741 D19 1.63671 0.00010 0.00000 -0.00064 -0.00064 1.63607 D20 -0.29780 -0.00022 0.00000 -0.00411 -0.00411 -0.30192 D21 -2.91126 -0.00011 0.00000 -0.00655 -0.00655 -2.91780 D22 0.00035 0.00000 0.00000 -0.00130 -0.00130 -0.00095 D23 2.09954 -0.00011 0.00000 -0.00326 -0.00325 2.09629 D24 -2.16718 -0.00012 0.00000 -0.00351 -0.00351 -2.17069 D25 2.16789 0.00012 0.00000 0.00085 0.00085 2.16874 D26 -2.01610 0.00001 0.00000 -0.00111 -0.00110 -2.01720 D27 0.00036 0.00000 0.00000 -0.00136 -0.00136 -0.00100 D28 -2.09882 0.00011 0.00000 0.00056 0.00055 -2.09827 D29 0.00038 0.00000 0.00000 -0.00140 -0.00140 -0.00102 D30 2.01684 -0.00001 0.00000 -0.00165 -0.00165 2.01519 D31 1.13070 -0.00016 0.00000 0.00213 0.00213 1.13283 D32 -1.63700 -0.00010 0.00000 0.00186 0.00186 -1.63514 D33 -0.60445 0.00004 0.00000 0.00792 0.00792 -0.59653 D34 2.91103 0.00011 0.00000 0.00766 0.00765 2.91868 D35 3.06533 0.00016 0.00000 0.00539 0.00539 3.07072 D36 0.29762 0.00022 0.00000 0.00512 0.00512 0.30274 D37 -1.13148 0.00014 0.00000 -0.00084 -0.00084 -1.13232 D38 0.60107 0.00014 0.00000 -0.00248 -0.00248 0.59859 D39 -3.07331 0.00002 0.00000 0.00082 0.00082 -3.07249 D40 1.63611 0.00008 0.00000 -0.00047 -0.00047 1.63564 D41 -2.91452 0.00007 0.00000 -0.00211 -0.00211 -2.91663 D42 -0.30572 -0.00004 0.00000 0.00119 0.00119 -0.30453 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010777 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-9.018209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876097 -2.258377 1.392511 2 6 0 -0.574762 -0.962801 1.766839 3 6 0 -0.663473 0.089053 0.875740 4 6 0 0.842027 -0.368998 -0.579212 5 6 0 1.378034 -1.556038 -0.118860 6 6 0 0.629051 -2.715774 -0.059661 7 1 0 -0.735714 -3.060199 2.093013 8 1 0 0.052518 -0.829228 2.631352 9 1 0 2.250445 -1.496116 0.508846 10 1 0 -0.115108 -2.891635 -0.814270 11 1 0 1.058602 -3.604685 0.363010 12 1 0 -1.657188 -2.421973 0.673298 13 1 0 -0.358524 1.072211 1.181801 14 1 0 -1.430984 0.069987 0.124292 15 1 0 0.109479 -0.399819 -1.364409 16 1 0 1.432495 0.527541 -0.550408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381825 0.000000 3 C 2.413024 1.381420 0.000000 4 C 3.226359 2.804255 2.143181 0.000000 5 C 2.803325 2.778705 2.804158 1.381409 0.000000 6 C 2.140907 2.803244 3.226863 2.413016 1.381835 7 H 1.073932 2.128702 3.377093 4.107629 3.409225 8 H 2.107017 1.076432 2.106669 3.338092 3.138298 9 H 3.337240 3.138275 3.337407 2.106634 1.076432 10 H 2.418677 3.254812 3.470063 2.708330 2.120587 11 H 2.572057 3.408543 4.107570 3.377034 2.128660 12 H 1.074306 2.120532 2.708081 3.468365 3.254218 13 H 3.377143 2.128451 1.073903 2.572853 3.408085 14 H 2.708792 2.120784 1.074296 2.419546 3.254790 15 H 3.467882 3.254204 2.419653 1.074296 2.120723 16 H 4.106808 3.408788 2.572791 1.073902 2.128497 6 7 8 9 10 6 C 0.000000 7 H 2.572006 0.000000 8 H 3.336614 2.426592 0.000000 9 H 2.107056 3.724660 3.127405 0.000000 10 H 1.074306 2.977559 4.019195 3.048598 0.000000 11 H 1.073931 2.551264 3.723002 2.426483 1.808874 12 H 2.418767 1.808877 3.048591 4.019185 2.193502 13 H 4.106746 4.248457 2.426031 3.722351 4.444730 14 H 3.469588 3.762622 3.048724 4.019139 3.373963 15 H 2.708500 4.443618 4.019172 3.048719 2.561686 16 H 3.377196 4.955874 3.724079 2.426160 3.762375 11 12 13 14 15 11 H 0.000000 12 H 2.978355 0.000000 13 H 4.955000 3.762236 0.000000 14 H 4.445024 2.561726 1.809129 0.000000 15 H 3.762443 3.370826 2.978101 2.193165 0.000000 16 H 4.248462 4.443336 2.550483 2.977262 1.809135 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 1.069806 1.206970 -0.179065 2 6 0 1.389357 0.000737 0.414507 3 6 0 1.072232 -1.206053 -0.178294 4 6 0 -1.070949 -1.206857 -0.179176 5 6 0 -1.389348 -0.000857 0.414522 6 6 0 -1.071101 1.206159 -0.178182 7 1 0 1.274820 2.125017 0.339094 8 1 0 1.563726 0.001180 1.476722 9 1 0 -1.563678 -0.001430 1.476744 10 1 0 -1.097817 1.280836 -1.249557 11 1 0 -1.276443 2.123536 0.341032 12 1 0 1.095684 1.280603 -1.250532 13 1 0 1.276051 -2.123440 0.341442 14 1 0 1.097632 -1.281122 -1.249663 15 1 0 -1.095532 -1.280849 -1.250639 16 1 0 -1.274432 -2.124926 0.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329892 3.7564843 2.3793896 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 228.7888892106 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 0.000000 -0.000330 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) = -231.602800558 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410974 0.000013193 -0.000276009 2 6 -0.000195441 0.000221649 -0.000350668 3 6 0.000123553 -0.000310039 0.000290512 4 6 0.000198050 -0.000336151 0.000224542 5 6 -0.000270790 0.000250954 -0.000280558 6 6 -0.000267666 0.000213209 0.000376497 7 1 -0.000040359 0.000032011 0.000016225 8 1 -0.000119708 0.000009109 0.000004845 9 1 0.000006363 -0.000031411 -0.000117180 10 1 0.000115246 -0.000017590 -0.000032179 11 1 0.000030558 0.000006399 -0.000060979 12 1 -0.000045226 0.000025684 0.000119061 13 1 -0.000104920 0.000005128 0.000045415 14 1 0.000014199 -0.000010107 0.000108422 15 1 0.000107879 -0.000034100 0.000013866 16 1 0.000037287 -0.000037940 -0.000081812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410974 RMS 0.000173435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493102 RMS 0.000094702 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 8 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 --- -0.21163 0.00598 0.01393 0.01496 0.01954 Eigenvalues --- 0.02047 0.04051 0.04306 0.05241 0.06265 Eigenvalues --- 0.06299 0.06398 0.06451 0.06573 0.07310 Eigenvalues --- 0.07578 0.07845 0.08194 0.08276 0.08670 Eigenvalues --- 0.09855 0.10047 0.10632 0.14967 0.14971 Eigenvalues --- 0.15885 0.19240 0.24122 0.34590 0.34602 Eigenvalues --- 0.34602 0.34614 0.34621 0.34621 0.34670 Eigenvalues --- 0.34837 0.34849 0.35800 0.38241 0.39477 Eigenvalues --- 0.40341 0.475901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61850 -0.55433 0.18018 0.18000 -0.17997 R5 D4 D42 D3 D39 1 -0.17985 0.13513 -0.13023 0.11328 -0.10845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05984 0.18000 0.00039 -0.21163 2 R2 -0.58072 -0.55433 -0.00002 0.00598 3 R3 0.00438 -0.00280 0.00000 0.01393 4 R4 0.00347 -0.00321 0.00002 0.01496 5 R5 -0.05974 -0.17985 0.00000 0.01954 6 R6 0.00001 0.01325 -0.00014 0.02047 7 R7 0.58139 0.61850 0.00000 0.04051 8 R8 -0.00433 -0.00570 -0.00016 0.04306 9 R9 -0.00342 -0.00281 -0.00001 0.05241 10 R10 -0.05975 -0.17997 0.00004 0.06265 11 R11 -0.00343 -0.00279 0.00018 0.06299 12 R12 -0.00433 -0.00571 0.00000 0.06398 13 R13 0.05984 0.18018 0.00002 0.06451 14 R14 0.00002 0.01323 -0.00001 0.06573 15 R15 0.00346 -0.00322 -0.00001 0.07310 16 R16 0.00437 -0.00278 -0.00004 0.07578 17 A1 0.10877 0.10136 0.00000 0.07845 18 A2 -0.04559 -0.03325 0.00007 0.08194 19 A3 -0.01946 -0.02671 0.00000 0.08276 20 A4 0.04483 -0.00332 0.00000 0.08670 21 A5 0.00802 0.04955 0.00001 0.09855 22 A6 -0.01870 -0.01605 0.00004 0.10047 23 A7 0.00007 -0.02599 0.00017 0.10632 24 A8 -0.01008 0.00834 0.00001 0.14967 25 A9 0.01008 0.00960 0.00000 0.14971 26 A10 -0.10909 -0.09625 0.00000 0.15885 27 A11 0.04539 0.04964 0.00000 0.19240 28 A12 0.01925 0.00202 0.00018 0.24122 29 A13 -0.04478 0.00278 0.00003 0.34590 30 A14 -0.00772 -0.01933 0.00000 0.34602 31 A15 0.01852 0.00538 0.00000 0.34602 32 A16 -0.10924 -0.09693 -0.00001 0.34614 33 A17 -0.00750 -0.01837 0.00000 0.34621 34 A18 -0.04474 0.00217 0.00000 0.34621 35 A19 0.01922 0.00136 -0.00002 0.34670 36 A20 0.04536 0.05038 -0.00015 0.34837 37 A21 0.01853 0.00546 0.00000 0.34849 38 A22 0.00002 -0.02604 -0.00017 0.35800 39 A23 0.01011 0.00941 0.00000 0.38241 40 A24 -0.01004 0.00861 -0.00024 0.39477 41 A25 0.10862 0.10179 -0.00001 0.40341 42 A26 0.00825 0.04889 -0.00061 0.47590 43 A27 0.04487 -0.00266 0.000001000.00000 44 A28 -0.01950 -0.02615 0.000001000.00000 45 A29 -0.04562 -0.03393 0.000001000.00000 46 A30 -0.01868 -0.01615 0.000001000.00000 47 D1 0.05538 0.06201 0.000001000.00000 48 D2 0.05312 0.08385 0.000001000.00000 49 D3 0.16594 0.11328 0.000001000.00000 50 D4 0.16367 0.13513 0.000001000.00000 51 D5 -0.01263 -0.04856 0.000001000.00000 52 D6 -0.01490 -0.02671 0.000001000.00000 53 D7 -0.00001 -0.00607 0.000001000.00000 54 D8 -0.00012 -0.00985 0.000001000.00000 55 D9 0.01179 -0.00408 0.000001000.00000 56 D10 -0.01188 -0.00835 0.000001000.00000 57 D11 -0.01198 -0.01213 0.000001000.00000 58 D12 -0.00008 -0.00636 0.000001000.00000 59 D13 0.00010 -0.00276 0.000001000.00000 60 D14 -0.00001 -0.00653 0.000001000.00000 61 D15 0.01190 -0.00076 0.000001000.00000 62 D16 0.05469 0.04387 0.000001000.00000 63 D17 0.16547 0.08447 0.000001000.00000 64 D18 -0.01334 -0.03594 0.000001000.00000 65 D19 0.05285 0.02177 0.000001000.00000 66 D20 0.16363 0.06236 0.000001000.00000 67 D21 -0.01518 -0.05804 0.000001000.00000 68 D22 0.00001 -0.00599 0.000001000.00000 69 D23 -0.00009 -0.02578 0.000001000.00000 70 D24 0.01194 -0.02406 0.000001000.00000 71 D25 -0.01185 0.01178 0.000001000.00000 72 D26 -0.01195 -0.00801 0.000001000.00000 73 D27 0.00008 -0.00629 0.000001000.00000 74 D28 0.00011 0.01327 0.000001000.00000 75 D29 0.00001 -0.00652 0.000001000.00000 76 D30 0.01204 -0.00480 0.000001000.00000 77 D31 -0.05444 -0.03802 0.000001000.00000 78 D32 -0.05264 -0.01607 0.000001000.00000 79 D33 0.01341 0.04126 0.000001000.00000 80 D34 0.01521 0.06320 0.000001000.00000 81 D35 -0.16529 -0.07951 0.000001000.00000 82 D36 -0.16350 -0.05757 0.000001000.00000 83 D37 -0.05564 -0.05638 0.000001000.00000 84 D38 0.01255 0.05385 0.000001000.00000 85 D39 -0.16611 -0.10845 0.000001000.00000 86 D40 -0.05333 -0.07816 0.000001000.00000 87 D41 0.01486 0.03206 0.000001000.00000 88 D42 -0.16381 -0.13023 0.000001000.00000 RFO step: Lambda0=7.128129944D-07 Lambda=-3.85250925D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091722 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 -0.00016 0.00000 -0.00068 -0.00068 2.61059 R2 4.04573 -0.00025 0.00000 -0.00167 -0.00167 4.04406 R3 2.02944 -0.00002 0.00000 -0.00002 -0.00002 2.02942 R4 2.03014 -0.00005 0.00000 -0.00008 -0.00008 2.03006 R5 2.61051 -0.00049 0.00000 -0.00046 -0.00046 2.61004 R6 2.03416 -0.00006 0.00000 -0.00011 -0.00011 2.03405 R7 4.05003 0.00019 0.00000 -0.00268 -0.00268 4.04735 R8 2.02938 -0.00001 0.00000 0.00002 0.00002 2.02940 R9 2.03012 -0.00009 0.00000 -0.00014 -0.00014 2.02999 R10 2.61048 -0.00049 0.00000 -0.00050 -0.00050 2.60998 R11 2.03012 -0.00008 0.00000 -0.00013 -0.00013 2.02999 R12 2.02938 -0.00001 0.00000 0.00001 0.00001 2.02939 R13 2.61129 -0.00015 0.00000 -0.00064 -0.00064 2.61065 R14 2.03416 -0.00006 0.00000 -0.00011 -0.00011 2.03405 R15 2.03014 -0.00005 0.00000 -0.00009 -0.00009 2.03005 R16 2.02944 -0.00002 0.00000 -0.00002 -0.00002 2.02942 A1 1.80364 0.00005 0.00000 0.00040 0.00040 1.80404 A2 2.08842 -0.00002 0.00000 -0.00017 -0.00017 2.08825 A3 2.07451 -0.00003 0.00000 -0.00023 -0.00023 2.07428 A4 1.76300 0.00004 0.00000 0.00048 0.00048 1.76348 A5 1.59532 0.00002 0.00000 0.00010 0.00010 1.59542 A6 2.00207 0.00000 0.00000 -0.00010 -0.00010 2.00196 A7 2.12370 0.00004 0.00000 0.00009 0.00009 2.12379 A8 2.04990 -0.00002 0.00000 0.00009 0.00009 2.04999 A9 2.04992 -0.00002 0.00000 0.00013 0.00013 2.05005 A10 1.80294 -0.00001 0.00000 0.00066 0.00066 1.80360 A11 2.08865 -0.00001 0.00000 -0.00041 -0.00041 2.08824 A12 2.07553 -0.00004 0.00000 -0.00051 -0.00051 2.07502 A13 1.76162 0.00011 0.00000 0.00143 0.00143 1.76305 A14 1.59401 0.00000 0.00000 0.00055 0.00055 1.59456 A15 2.00256 0.00000 0.00000 -0.00043 -0.00043 2.00213 A16 1.80286 -0.00001 0.00000 0.00058 0.00058 1.80344 A17 1.59412 0.00000 0.00000 0.00070 0.00070 1.59482 A18 1.76155 0.00010 0.00000 0.00128 0.00128 1.76284 A19 2.07544 -0.00004 0.00000 -0.00062 -0.00062 2.07482 A20 2.08874 -0.00001 0.00000 -0.00028 -0.00028 2.08846 A21 2.00257 0.00000 0.00000 -0.00041 -0.00041 2.00215 A22 2.12369 0.00004 0.00000 0.00010 0.00010 2.12378 A23 2.04988 -0.00001 0.00000 0.00012 0.00012 2.05001 A24 2.04995 -0.00002 0.00000 0.00010 0.00010 2.05004 A25 1.80371 0.00005 0.00000 0.00048 0.00048 1.80419 A26 1.59523 0.00002 0.00000 -0.00005 -0.00005 1.59518 A27 1.76306 0.00005 0.00000 0.00062 0.00062 1.76368 A28 2.07458 -0.00003 0.00000 -0.00011 -0.00011 2.07447 A29 2.08834 -0.00003 0.00000 -0.00031 -0.00031 2.08803 A30 2.00206 0.00000 0.00000 -0.00012 -0.00012 2.00194 D1 1.13320 -0.00005 0.00000 -0.00090 -0.00090 1.13230 D2 -1.63478 -0.00005 0.00000 -0.00188 -0.00188 -1.63666 D3 3.07328 0.00002 0.00000 -0.00011 -0.00011 3.07317 D4 0.30530 0.00003 0.00000 -0.00109 -0.00109 0.30421 D5 -0.59776 -0.00010 0.00000 -0.00118 -0.00118 -0.59894 D6 2.91744 -0.00009 0.00000 -0.00216 -0.00216 2.91528 D7 -0.00093 0.00000 0.00000 -0.00065 -0.00065 -0.00158 D8 -2.09774 0.00002 0.00000 -0.00059 -0.00059 -2.09833 D9 2.16933 0.00001 0.00000 -0.00053 -0.00053 2.16879 D10 -2.17123 -0.00001 0.00000 -0.00081 -0.00082 -2.17205 D11 2.01515 0.00001 0.00000 -0.00076 -0.00076 2.01438 D12 -0.00097 0.00000 0.00000 -0.00070 -0.00070 -0.00167 D13 2.09581 -0.00001 0.00000 -0.00079 -0.00079 2.09503 D14 -0.00099 0.00000 0.00000 -0.00074 -0.00074 -0.00173 D15 -2.01711 -0.00001 0.00000 -0.00067 -0.00067 -2.01778 D16 -1.13190 0.00007 0.00000 0.00141 0.00141 -1.13049 D17 -3.06989 -0.00005 0.00000 -0.00063 -0.00063 -3.07052 D18 0.59741 0.00005 0.00000 0.00229 0.00229 0.59970 D19 1.63607 0.00007 0.00000 0.00238 0.00238 1.63846 D20 -0.30192 -0.00005 0.00000 0.00034 0.00034 -0.30157 D21 -2.91780 0.00005 0.00000 0.00327 0.00327 -2.91454 D22 -0.00095 0.00000 0.00000 -0.00064 -0.00064 -0.00160 D23 2.09629 -0.00004 0.00000 -0.00099 -0.00099 2.09530 D24 -2.17069 -0.00003 0.00000 -0.00110 -0.00110 -2.17179 D25 2.16874 0.00003 0.00000 -0.00023 -0.00023 2.16850 D26 -2.01720 -0.00001 0.00000 -0.00058 -0.00058 -2.01779 D27 -0.00100 0.00000 0.00000 -0.00070 -0.00070 -0.00169 D28 -2.09827 0.00004 0.00000 -0.00038 -0.00038 -2.09865 D29 -0.00102 0.00000 0.00000 -0.00073 -0.00073 -0.00175 D30 2.01519 0.00001 0.00000 -0.00084 -0.00084 2.01434 D31 1.13283 -0.00008 0.00000 -0.00081 -0.00081 1.13202 D32 -1.63514 -0.00008 0.00000 -0.00179 -0.00179 -1.63693 D33 -0.59653 -0.00006 0.00000 -0.00179 -0.00179 -0.59832 D34 2.91868 -0.00006 0.00000 -0.00276 -0.00276 2.91592 D35 3.07072 0.00004 0.00000 0.00106 0.00106 3.07178 D36 0.30274 0.00004 0.00000 0.00009 0.00008 0.30283 D37 -1.13232 0.00004 0.00000 0.00151 0.00151 -1.13081 D38 0.59859 0.00009 0.00000 0.00169 0.00169 0.60028 D39 -3.07249 -0.00003 0.00000 0.00054 0.00054 -3.07195 D40 1.63564 0.00004 0.00000 0.00249 0.00249 1.63813 D41 -2.91663 0.00009 0.00000 0.00267 0.00267 -2.91396 D42 -0.30453 -0.00003 0.00000 0.00152 0.00152 -0.30301 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004209 0.001800 NO RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-1.570010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875845 -2.258156 1.392013 2 6 0 -0.575083 -0.962917 1.766640 3 6 0 -0.662617 0.088839 0.875688 4 6 0 0.841451 -0.369108 -0.578691 5 6 0 1.377822 -1.556003 -0.119190 6 6 0 0.629092 -2.715455 -0.059104 7 1 0 -0.736193 -3.059864 2.092774 8 1 0 0.050290 -0.829233 2.632445 9 1 0 2.251524 -1.496393 0.506647 10 1 0 -0.114884 -2.891911 -0.813686 11 1 0 1.059284 -3.604084 0.363484 12 1 0 -1.656763 -2.421574 0.672638 13 1 0 -0.358496 1.071927 1.182824 14 1 0 -1.430621 0.070403 0.124832 15 1 0 0.109230 -0.400354 -1.364083 16 1 0 1.432610 0.527031 -0.551349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381465 0.000000 3 C 2.412559 1.381176 0.000000 4 C 3.225102 2.803526 2.141765 0.000000 5 C 2.802814 2.778839 2.803333 1.381143 0.000000 6 C 2.140023 2.802636 3.225897 2.412553 1.381497 7 H 1.073921 2.128264 3.376543 4.106807 3.409317 8 H 2.106707 1.076374 2.106487 3.339019 3.140387 9 H 3.338351 3.140364 3.337869 2.106428 1.076374 10 H 2.417812 3.254364 3.469707 2.708197 2.120175 11 H 2.571793 3.408192 4.106699 3.376421 2.128163 12 H 1.074262 2.120036 2.707716 3.466917 3.253446 13 H 3.376516 2.127990 1.073911 2.572817 3.408234 14 H 2.708451 2.120195 1.074223 2.418766 3.254550 15 H 3.466679 3.253642 2.419014 1.074227 2.120049 16 H 4.106444 3.409377 2.572630 1.073909 2.128096 6 7 8 9 10 6 C 0.000000 7 H 2.571615 0.000000 8 H 3.337256 2.426008 0.000000 9 H 2.106768 3.726485 3.132019 0.000000 10 H 1.074258 2.976869 4.019669 3.048054 0.000000 11 H 1.073922 2.551541 3.723714 2.425756 1.808754 12 H 2.418046 1.808770 3.048019 4.019728 2.192662 13 H 4.106333 4.247630 2.425473 3.723665 4.444930 14 H 3.469474 3.762127 3.048043 4.019804 3.374505 15 H 2.707935 4.442701 4.019906 3.048008 2.561448 16 H 3.376634 4.955897 3.726500 2.425741 3.762010 11 12 13 14 15 11 H 0.000000 12 H 2.978392 0.000000 13 H 4.954442 3.761693 0.000000 14 H 4.445047 2.561480 1.808825 0.000000 15 H 3.761778 3.369316 2.978777 2.193085 0.000000 16 H 4.247635 4.442594 2.551926 2.977217 1.808843 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 1.069043 1.206906 -0.179197 2 6 0 1.389423 0.001182 0.414126 3 6 0 1.071845 -1.205651 -0.177774 4 6 0 -1.069918 -1.206831 -0.179254 5 6 0 -1.389415 -0.001277 0.414139 6 6 0 -1.070980 1.205720 -0.177714 7 1 0 1.274545 2.125003 0.338656 8 1 0 1.566030 0.001987 1.475913 9 1 0 -1.565986 -0.002127 1.475932 10 1 0 -1.097952 1.280980 -1.248993 11 1 0 -1.276993 2.122688 0.341939 12 1 0 1.094709 1.280343 -1.250639 13 1 0 1.277185 -2.122625 0.342109 14 1 0 1.098148 -1.281134 -1.249019 15 1 0 -1.094936 -1.280466 -1.250662 16 1 0 -1.274739 -2.124946 0.338815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351605 3.7580456 2.3802078 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 228.8312027301 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 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) = -231.602802305 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202482 -0.000189835 -0.000198845 2 6 -0.000112243 0.000188532 0.000025117 3 6 0.000017496 0.000007716 0.000121788 4 6 0.000126571 -0.000028479 0.000012669 5 6 0.000078012 0.000125335 -0.000158934 6 6 -0.000252668 -0.000053102 0.000246371 7 1 -0.000032521 0.000001238 0.000008676 8 1 -0.000006990 -0.000003086 -0.000007901 9 1 -0.000008002 -0.000005637 -0.000006787 10 1 0.000045168 -0.000020630 -0.000020989 11 1 0.000010776 -0.000022087 -0.000049840 12 1 -0.000037129 -0.000009023 0.000057006 13 1 -0.000054201 0.000018797 0.000007374 14 1 0.000012760 -0.000011519 -0.000003671 15 1 0.000002088 0.000004518 0.000001926 16 1 0.000008401 -0.000002738 -0.000033959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252668 RMS 0.000090020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165217 RMS 0.000038321 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 8 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 --- -0.20441 0.00628 0.01392 0.01527 0.01708 Eigenvalues --- 0.01953 0.03583 0.04051 0.05240 0.05986 Eigenvalues --- 0.06266 0.06402 0.06491 0.06595 0.07415 Eigenvalues --- 0.07569 0.07843 0.08182 0.08277 0.08672 Eigenvalues --- 0.09721 0.09880 0.10416 0.14972 0.14977 Eigenvalues --- 0.15893 0.19244 0.23875 0.34590 0.34602 Eigenvalues --- 0.34602 0.34614 0.34621 0.34621 0.34671 Eigenvalues --- 0.34849 0.34855 0.35729 0.38240 0.39319 Eigenvalues --- 0.40341 0.486921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61997 -0.55932 -0.18367 -0.18312 0.17597 R1 D4 D3 D42 A25 1 0.17539 0.12377 0.11418 -0.11037 0.10739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05982 0.17539 0.00026 -0.20441 2 R2 -0.58084 -0.55932 0.00002 0.00628 3 R3 0.00437 -0.00266 0.00000 0.01392 4 R4 0.00346 -0.00300 -0.00007 0.01527 5 R5 -0.05976 -0.18312 -0.00004 0.01708 6 R6 0.00001 0.01304 0.00000 0.01953 7 R7 0.58129 0.61997 -0.00008 0.03583 8 R8 -0.00433 -0.00569 0.00000 0.04051 9 R9 -0.00342 -0.00262 -0.00001 0.05240 10 R10 -0.05976 -0.18367 0.00005 0.05986 11 R11 -0.00343 -0.00265 0.00000 0.06266 12 R12 -0.00434 -0.00565 0.00000 0.06402 13 R13 0.05982 0.17597 0.00001 0.06491 14 R14 0.00001 0.01301 -0.00001 0.06595 15 R15 0.00345 -0.00297 -0.00001 0.07415 16 R16 0.00436 -0.00268 0.00006 0.07569 17 A1 0.10887 0.10575 0.00000 0.07843 18 A2 -0.04569 -0.03668 0.00000 0.08182 19 A3 -0.01950 -0.02715 0.00000 0.08277 20 A4 0.04483 0.00082 0.00000 0.08672 21 A5 0.00794 0.05346 0.00008 0.09721 22 A6 -0.01874 -0.01866 0.00000 0.09880 23 A7 0.00009 -0.02191 -0.00004 0.10416 24 A8 -0.01010 0.00732 -0.00001 0.14972 25 A9 0.01005 0.01058 0.00000 0.14977 26 A10 -0.10904 -0.09199 0.00000 0.15893 27 A11 0.04561 0.04876 0.00000 0.19244 28 A12 0.01941 -0.00649 0.00004 0.23875 29 A13 -0.04481 0.02642 0.00000 0.34590 30 A14 -0.00783 -0.01726 0.00000 0.34602 31 A15 0.01864 -0.00054 0.00000 0.34602 32 A16 -0.10919 -0.09390 -0.00001 0.34614 33 A17 -0.00760 -0.01452 0.00000 0.34621 34 A18 -0.04477 0.02441 0.00000 0.34621 35 A19 0.01936 -0.00848 0.00000 0.34671 36 A20 0.04558 0.05102 0.00000 0.34849 37 A21 0.01866 -0.00023 -0.00001 0.34855 38 A22 -0.00003 -0.02201 -0.00002 0.35729 39 A23 0.01012 0.00980 0.00000 0.38240 40 A24 -0.01003 0.00823 -0.00011 0.39319 41 A25 0.10872 0.10739 0.00000 0.40341 42 A26 0.00817 0.05103 0.00013 0.48692 43 A27 0.04487 0.00289 0.000001000.00000 44 A28 -0.01956 -0.02527 0.000001000.00000 45 A29 -0.04572 -0.03886 0.000001000.00000 46 A30 -0.01873 -0.01900 0.000001000.00000 47 D1 0.05520 0.05629 0.000001000.00000 48 D2 0.05302 0.06588 0.000001000.00000 49 D3 0.16578 0.11418 0.000001000.00000 50 D4 0.16360 0.12377 0.000001000.00000 51 D5 -0.01275 -0.06136 0.000001000.00000 52 D6 -0.01493 -0.05178 0.000001000.00000 53 D7 -0.00004 -0.01722 0.000001000.00000 54 D8 -0.00011 -0.02351 0.000001000.00000 55 D9 0.01185 -0.01600 0.000001000.00000 56 D10 -0.01196 -0.01931 0.000001000.00000 57 D11 -0.01203 -0.02559 0.000001000.00000 58 D12 -0.00007 -0.01808 0.000001000.00000 59 D13 0.00006 -0.01245 0.000001000.00000 60 D14 -0.00001 -0.01874 0.000001000.00000 61 D15 0.01195 -0.01122 0.000001000.00000 62 D16 0.05483 0.06068 0.000001000.00000 63 D17 0.16552 0.06924 0.000001000.00000 64 D18 -0.01319 -0.01690 0.000001000.00000 65 D19 0.05292 0.05043 0.000001000.00000 66 D20 0.16361 0.05899 0.000001000.00000 67 D21 -0.01510 -0.02714 0.000001000.00000 68 D22 0.00004 -0.01705 0.000001000.00000 69 D23 -0.00005 -0.04558 0.000001000.00000 70 D24 0.01201 -0.04620 0.000001000.00000 71 D25 -0.01189 0.01119 0.000001000.00000 72 D26 -0.01199 -0.01734 0.000001000.00000 73 D27 0.00007 -0.01795 0.000001000.00000 74 D28 0.00010 0.00987 0.000001000.00000 75 D29 0.00001 -0.01866 0.000001000.00000 76 D30 0.01207 -0.01928 0.000001000.00000 77 D31 -0.05456 -0.04435 0.000001000.00000 78 D32 -0.05270 -0.03439 0.000001000.00000 79 D33 0.01327 0.03173 0.000001000.00000 80 D34 0.01513 0.04169 0.000001000.00000 81 D35 -0.16534 -0.05571 0.000001000.00000 82 D36 -0.16348 -0.04576 0.000001000.00000 83 D37 -0.05547 -0.04018 0.000001000.00000 84 D38 0.01267 0.07621 0.000001000.00000 85 D39 -0.16596 -0.10073 0.000001000.00000 86 D40 -0.05324 -0.04982 0.000001000.00000 87 D41 0.01489 0.06657 0.000001000.00000 88 D42 -0.16373 -0.11037 0.000001000.00000 RFO step: Lambda0=3.367677526D-07 Lambda=-8.96627303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055836 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00016 0.00000 0.00025 0.00025 2.61084 R2 4.04406 -0.00013 0.00000 -0.00082 -0.00082 4.04324 R3 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R4 2.03006 -0.00001 0.00000 0.00001 0.00001 2.03007 R5 2.61004 -0.00004 0.00000 0.00055 0.00055 2.61060 R6 2.03405 -0.00001 0.00000 0.00004 0.00004 2.03409 R7 4.04735 0.00014 0.00000 -0.00253 -0.00253 4.04481 R8 2.02940 0.00000 0.00000 0.00006 0.00006 2.02946 R9 2.02999 -0.00001 0.00000 0.00006 0.00006 2.03005 R10 2.60998 -0.00004 0.00000 0.00054 0.00054 2.61052 R11 2.02999 0.00000 0.00000 0.00008 0.00008 2.03007 R12 2.02939 0.00000 0.00000 0.00005 0.00005 2.02944 R13 2.61065 0.00017 0.00000 0.00026 0.00026 2.61091 R14 2.03405 -0.00001 0.00000 0.00004 0.00004 2.03409 R15 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R16 2.02942 0.00000 0.00000 0.00004 0.00004 2.02946 A1 1.80404 0.00003 0.00000 0.00047 0.00047 1.80451 A2 2.08825 -0.00001 0.00000 -0.00010 -0.00010 2.08815 A3 2.07428 -0.00001 0.00000 -0.00008 -0.00008 2.07420 A4 1.76348 0.00002 0.00000 0.00032 0.00032 1.76381 A5 1.59542 0.00001 0.00000 0.00017 0.00017 1.59559 A6 2.00196 -0.00001 0.00000 -0.00033 -0.00033 2.00163 A7 2.12379 0.00003 0.00000 -0.00006 -0.00006 2.12372 A8 2.04999 -0.00002 0.00000 -0.00007 -0.00007 2.04993 A9 2.05005 -0.00002 0.00000 -0.00006 -0.00006 2.04999 A10 1.80360 -0.00001 0.00000 0.00081 0.00081 1.80441 A11 2.08824 0.00000 0.00000 -0.00027 -0.00027 2.08797 A12 2.07502 0.00000 0.00000 -0.00025 -0.00025 2.07477 A13 1.76305 0.00005 0.00000 0.00097 0.00097 1.76402 A14 1.59456 -0.00003 0.00000 0.00012 0.00012 1.59468 A15 2.00213 -0.00001 0.00000 -0.00047 -0.00047 2.00166 A16 1.80344 -0.00001 0.00000 0.00078 0.00078 1.80422 A17 1.59482 -0.00002 0.00000 0.00023 0.00023 1.59504 A18 1.76284 0.00004 0.00000 0.00081 0.00081 1.76365 A19 2.07482 -0.00001 0.00000 -0.00032 -0.00032 2.07451 A20 2.08846 0.00001 0.00000 -0.00018 -0.00018 2.08828 A21 2.00215 -0.00001 0.00000 -0.00046 -0.00046 2.00170 A22 2.12378 0.00003 0.00000 -0.00006 -0.00006 2.12372 A23 2.05001 -0.00001 0.00000 -0.00001 -0.00001 2.05000 A24 2.05004 -0.00002 0.00000 -0.00012 -0.00012 2.04992 A25 1.80419 0.00003 0.00000 0.00050 0.00050 1.80469 A26 1.59518 0.00001 0.00000 0.00007 0.00007 1.59524 A27 1.76368 0.00003 0.00000 0.00048 0.00048 1.76416 A28 2.07447 -0.00001 0.00000 -0.00001 -0.00001 2.07446 A29 2.08803 -0.00001 0.00000 -0.00019 -0.00019 2.08784 A30 2.00194 -0.00001 0.00000 -0.00034 -0.00034 2.00159 D1 1.13230 -0.00003 0.00000 -0.00140 -0.00140 1.13090 D2 -1.63666 -0.00001 0.00000 -0.00081 -0.00081 -1.63747 D3 3.07317 0.00001 0.00000 -0.00071 -0.00071 3.07246 D4 0.30421 0.00003 0.00000 -0.00013 -0.00013 0.30409 D5 -0.59894 -0.00006 0.00000 -0.00185 -0.00185 -0.60079 D6 2.91528 -0.00004 0.00000 -0.00127 -0.00127 2.91402 D7 -0.00158 0.00001 0.00000 0.00002 0.00002 -0.00156 D8 -2.09833 0.00001 0.00000 -0.00007 -0.00007 -2.09840 D9 2.16879 0.00002 0.00000 0.00021 0.00021 2.16901 D10 -2.17205 -0.00001 0.00000 -0.00019 -0.00019 -2.17224 D11 2.01438 -0.00001 0.00000 -0.00028 -0.00028 2.01410 D12 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00168 D13 2.09503 0.00000 0.00000 0.00006 0.00006 2.09509 D14 -0.00173 0.00000 0.00000 -0.00003 -0.00003 -0.00175 D15 -2.01778 0.00001 0.00000 0.00025 0.00025 -2.01753 D16 -1.13049 0.00004 0.00000 0.00119 0.00119 -1.12930 D17 -3.07052 -0.00001 0.00000 -0.00045 -0.00045 -3.07097 D18 0.59970 0.00001 0.00000 0.00174 0.00174 0.60144 D19 1.63846 0.00003 0.00000 0.00061 0.00061 1.63906 D20 -0.30157 -0.00003 0.00000 -0.00104 -0.00104 -0.30261 D21 -2.91454 -0.00001 0.00000 0.00115 0.00115 -2.91339 D22 -0.00160 0.00001 0.00000 0.00004 0.00004 -0.00156 D23 2.09530 -0.00001 0.00000 -0.00010 -0.00010 2.09520 D24 -2.17179 -0.00002 0.00000 -0.00042 -0.00042 -2.17221 D25 2.16850 0.00003 0.00000 0.00047 0.00047 2.16898 D26 -2.01779 0.00001 0.00000 0.00033 0.00033 -2.01745 D27 -0.00169 0.00000 0.00000 0.00002 0.00002 -0.00168 D28 -2.09865 0.00002 0.00000 0.00013 0.00013 -2.09851 D29 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00176 D30 2.01434 0.00000 0.00000 -0.00032 -0.00032 2.01402 D31 1.13202 -0.00005 0.00000 -0.00126 -0.00126 1.13076 D32 -1.63693 -0.00003 0.00000 -0.00067 -0.00067 -1.63760 D33 -0.59832 -0.00002 0.00000 -0.00189 -0.00189 -0.60021 D34 2.91592 0.00000 0.00000 -0.00130 -0.00130 2.91462 D35 3.07178 0.00000 0.00000 0.00022 0.00022 3.07200 D36 0.30283 0.00002 0.00000 0.00081 0.00081 0.30363 D37 -1.13081 0.00003 0.00000 0.00137 0.00137 -1.12944 D38 0.60028 0.00005 0.00000 0.00175 0.00175 0.60203 D39 -3.07195 -0.00002 0.00000 0.00052 0.00052 -3.07143 D40 1.63813 0.00001 0.00000 0.00081 0.00081 1.63893 D41 -2.91396 0.00003 0.00000 0.00118 0.00118 -2.91278 D42 -0.30301 -0.00004 0.00000 -0.00005 -0.00005 -0.30306 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-2.799998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875654 -2.258321 1.391978 2 6 0 -0.575556 -0.962850 1.766813 3 6 0 -0.662011 0.088888 0.875284 4 6 0 0.841140 -0.368753 -0.578166 5 6 0 1.378001 -1.556139 -0.119650 6 6 0 0.628962 -2.715520 -0.058863 7 1 0 -0.736231 -3.059901 2.092954 8 1 0 0.049052 -0.828999 2.633171 9 1 0 2.252278 -1.496858 0.505450 10 1 0 -0.114981 -2.892309 -0.813395 11 1 0 1.059515 -3.604178 0.363347 12 1 0 -1.656722 -2.421993 0.672818 13 1 0 -0.358776 1.072104 1.182997 14 1 0 -1.430088 0.070691 0.124447 15 1 0 0.109106 -0.399845 -1.363795 16 1 0 1.432766 0.527129 -0.551510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.412883 1.381467 0.000000 4 C 3.224797 2.803374 2.140423 0.000000 5 C 2.803040 2.779769 2.803151 1.381428 0.000000 6 C 2.139589 2.802822 3.225515 2.412884 1.381636 7 H 1.073935 2.128334 3.376848 4.106733 3.409822 8 H 2.106799 1.076395 2.106726 3.339448 3.142111 9 H 3.339119 3.142109 3.338330 2.106693 1.076395 10 H 2.417485 3.254600 3.469642 2.708844 2.120290 11 H 2.571827 3.408781 4.106637 3.376701 2.128187 12 H 1.074266 2.120105 2.708314 3.466997 3.253805 13 H 3.376768 2.128114 1.073942 2.572462 3.408950 14 H 2.708935 2.120330 1.074257 2.417695 3.254462 15 H 3.466694 3.253681 2.418047 1.074268 2.120143 16 H 4.106663 3.409987 2.572136 1.073935 2.128265 6 7 8 9 10 6 C 0.000000 7 H 2.571511 0.000000 8 H 3.338010 2.425990 0.000000 9 H 2.106833 3.727527 3.134875 0.000000 10 H 1.074255 2.976727 4.020320 3.048042 0.000000 11 H 1.073942 2.551956 3.724883 2.425629 1.808569 12 H 2.417823 1.808596 3.047996 4.020469 2.192485 13 H 4.106572 4.247818 2.425597 3.725082 4.445401 14 H 3.469332 3.762588 3.048113 4.020223 3.374674 15 H 2.708403 4.442927 4.020387 3.048065 2.562329 16 H 3.376918 4.956260 3.727726 2.425961 3.762534 11 12 13 14 15 11 H 0.000000 12 H 2.978469 0.000000 13 H 4.954895 3.762134 0.000000 14 H 4.445206 2.562332 1.808608 0.000000 15 H 3.762186 3.369721 2.978539 2.192119 0.000000 16 H 4.247820 4.443111 2.552476 2.976774 1.808635 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 1.068939 1.206975 -0.179095 2 6 0 1.389885 0.001099 0.413915 3 6 0 1.071065 -1.205907 -0.177645 4 6 0 -1.069357 -1.206943 -0.179098 5 6 0 -1.389883 -0.001150 0.413918 6 6 0 -1.070649 1.205940 -0.177641 7 1 0 1.274842 2.124993 0.338770 8 1 0 1.567440 0.001903 1.475565 9 1 0 -1.567433 -0.001889 1.475569 10 1 0 -1.097674 1.281545 -1.248891 11 1 0 -1.277111 2.122831 0.342009 12 1 0 1.094811 1.280728 -1.250514 13 1 0 1.277377 -2.122823 0.342020 14 1 0 1.097480 -1.281602 -1.248907 15 1 0 -1.094638 -1.280782 -1.250527 16 1 0 -1.275096 -2.124988 0.338785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345286 3.7584686 2.3799896 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 228.8225662803 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000039 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) = -231.602802433 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 0.000088903 0.000005074 -0.000062151 2 6 -0.000039952 0.000072593 -0.000091761 3 6 -0.000037750 -0.000057023 0.000144420 4 6 0.000114838 -0.000107887 -0.000014190 5 6 -0.000067259 0.000066502 -0.000063424 6 6 -0.000051314 0.000049491 0.000085346 7 1 -0.000009774 0.000009079 0.000011671 8 1 0.000003296 -0.000003953 -0.000031941 9 1 -0.000031481 0.000008984 0.000001488 10 1 0.000006801 0.000012729 -0.000000233 11 1 0.000004251 -0.000008500 -0.000022403 12 1 0.000001494 -0.000002571 0.000010830 13 1 -0.000014335 0.000000926 -0.000002260 14 1 0.000016706 -0.000028743 0.000012655 15 1 0.000008979 -0.000007444 0.000021397 16 1 0.000006597 -0.000009257 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144420 RMS 0.000047552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146609 RMS 0.000026725 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 8 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 --- -0.19636 0.00899 0.01375 0.01393 0.01754 Eigenvalues --- 0.01954 0.03254 0.04053 0.05239 0.05873 Eigenvalues --- 0.06267 0.06404 0.06480 0.06593 0.07445 Eigenvalues --- 0.07659 0.07841 0.08175 0.08279 0.08674 Eigenvalues --- 0.09790 0.09879 0.10444 0.14969 0.14976 Eigenvalues --- 0.15903 0.19250 0.23813 0.34591 0.34602 Eigenvalues --- 0.34602 0.34614 0.34621 0.34621 0.34672 Eigenvalues --- 0.34849 0.34882 0.35725 0.38240 0.39280 Eigenvalues --- 0.40342 0.496411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.59389 -0.57615 0.17894 0.17783 -0.17721 R5 D4 A25 A1 D3 1 -0.17619 0.11950 0.11554 0.11255 0.10741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05980 0.17783 0.00014 -0.19636 2 R2 -0.58100 -0.57615 -0.00003 0.00899 3 R3 0.00436 -0.00235 0.00000 0.01375 4 R4 0.00346 -0.00244 0.00000 0.01393 5 R5 -0.05977 -0.17619 -0.00002 0.01754 6 R6 0.00000 0.01431 0.00000 0.01954 7 R7 0.58120 0.59389 -0.00002 0.03254 8 R8 -0.00434 -0.00516 0.00000 0.04053 9 R9 -0.00343 -0.00114 0.00000 0.05239 10 R10 -0.05977 -0.17721 -0.00002 0.05873 11 R11 -0.00344 -0.00101 -0.00001 0.06267 12 R12 -0.00435 -0.00518 0.00000 0.06404 13 R13 0.05980 0.17894 0.00000 0.06480 14 R14 0.00001 0.01427 0.00000 0.06593 15 R15 0.00345 -0.00257 -0.00001 0.07445 16 R16 0.00436 -0.00232 -0.00002 0.07659 17 A1 0.10896 0.11255 0.00000 0.07841 18 A2 -0.04578 -0.03886 0.00002 0.08175 19 A3 -0.01955 -0.02815 0.00000 0.08279 20 A4 0.04484 0.00344 0.00000 0.08674 21 A5 0.00785 0.05868 -0.00001 0.09790 22 A6 -0.01878 -0.02324 -0.00001 0.09879 23 A7 0.00007 -0.02401 -0.00002 0.10444 24 A8 -0.01008 0.00675 0.00000 0.14969 25 A9 0.01003 0.01228 0.00001 0.14976 26 A10 -0.10894 -0.08234 0.00000 0.15903 27 A11 0.04578 0.04802 0.00000 0.19250 28 A12 0.01952 -0.01264 0.00006 0.23813 29 A13 -0.04486 0.04718 0.00001 0.34591 30 A14 -0.00793 -0.02136 0.00000 0.34602 31 A15 0.01872 -0.00755 0.00000 0.34602 32 A16 -0.10909 -0.08551 0.00000 0.34614 33 A17 -0.00770 -0.01620 0.00000 0.34621 34 A18 -0.04481 0.04249 0.00000 0.34621 35 A19 0.01947 -0.01635 0.00000 0.34672 36 A20 0.04573 0.05241 0.00000 0.34849 37 A21 0.01873 -0.00689 -0.00003 0.34882 38 A22 -0.00004 -0.02395 -0.00005 0.35725 39 A23 0.01009 0.01170 0.00000 0.38240 40 A24 -0.01002 0.00736 -0.00007 0.39280 41 A25 0.10881 0.11554 0.00000 0.40342 42 A26 0.00808 0.05387 -0.00017 0.49641 43 A27 0.04489 0.00815 0.000001000.00000 44 A28 -0.01960 -0.02450 0.000001000.00000 45 A29 -0.04582 -0.04326 0.000001000.00000 46 A30 -0.01877 -0.02396 0.000001000.00000 47 D1 0.05498 0.04251 0.000001000.00000 48 D2 0.05289 0.05460 0.000001000.00000 49 D3 0.16562 0.10741 0.000001000.00000 50 D4 0.16353 0.11950 0.000001000.00000 51 D5 -0.01288 -0.08508 0.000001000.00000 52 D6 -0.01498 -0.07299 0.000001000.00000 53 D7 -0.00004 -0.02323 0.000001000.00000 54 D8 -0.00009 -0.03257 0.000001000.00000 55 D9 0.01191 -0.02128 0.000001000.00000 56 D10 -0.01202 -0.02680 0.000001000.00000 57 D11 -0.01208 -0.03614 0.000001000.00000 58 D12 -0.00007 -0.02485 0.000001000.00000 59 D13 0.00005 -0.01677 0.000001000.00000 60 D14 -0.00001 -0.02611 0.000001000.00000 61 D15 0.01200 -0.01482 0.000001000.00000 62 D16 0.05498 0.07886 0.000001000.00000 63 D17 0.16559 0.05510 0.000001000.00000 64 D18 -0.01304 0.00014 0.000001000.00000 65 D19 0.05298 0.06564 0.000001000.00000 66 D20 0.16359 0.04188 0.000001000.00000 67 D21 -0.01504 -0.01308 0.000001000.00000 68 D22 0.00004 -0.02280 0.000001000.00000 69 D23 -0.00003 -0.05870 0.000001000.00000 70 D24 0.01206 -0.06437 0.000001000.00000 71 D25 -0.01195 0.01716 0.000001000.00000 72 D26 -0.01202 -0.01875 0.000001000.00000 73 D27 0.00007 -0.02441 0.000001000.00000 74 D28 0.00008 0.01019 0.000001000.00000 75 D29 0.00001 -0.02571 0.000001000.00000 76 D30 0.01210 -0.03137 0.000001000.00000 77 D31 -0.05471 -0.05760 0.000001000.00000 78 D32 -0.05275 -0.04479 0.000001000.00000 79 D33 0.01312 0.01807 0.000001000.00000 80 D34 0.01507 0.03088 0.000001000.00000 81 D35 -0.16543 -0.03984 0.000001000.00000 82 D36 -0.16347 -0.02703 0.000001000.00000 83 D37 -0.05526 -0.02086 0.000001000.00000 84 D38 0.01280 0.10404 0.000001000.00000 85 D39 -0.16579 -0.09158 0.000001000.00000 86 D40 -0.05312 -0.03278 0.000001000.00000 87 D41 0.01494 0.09212 0.000001000.00000 88 D42 -0.16365 -0.10351 0.000001000.00000 RFO step: Lambda0=9.571722574D-08 Lambda=-2.50148256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045314 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00004 0.00000 -0.00021 -0.00021 2.61063 R2 4.04324 -0.00008 0.00000 0.00038 0.00038 4.04361 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R5 2.61060 -0.00015 0.00000 -0.00023 -0.00023 2.61037 R6 2.03409 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R7 4.04481 0.00007 0.00000 0.00017 0.00017 4.04499 R8 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R9 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R10 2.61052 -0.00014 0.00000 -0.00020 -0.00020 2.61032 R11 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 R12 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02943 R13 2.61091 -0.00004 0.00000 -0.00024 -0.00024 2.61067 R14 2.03409 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R15 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80451 0.00001 0.00000 -0.00014 -0.00014 1.80437 A2 2.08815 0.00000 0.00000 0.00000 0.00000 2.08815 A3 2.07420 0.00000 0.00000 0.00006 0.00006 2.07427 A4 1.76381 0.00000 0.00000 -0.00004 -0.00004 1.76376 A5 1.59559 0.00000 0.00000 -0.00011 -0.00011 1.59548 A6 2.00163 0.00000 0.00000 0.00008 0.00008 2.00172 A7 2.12372 0.00001 0.00000 0.00006 0.00006 2.12379 A8 2.04993 0.00000 0.00000 0.00001 0.00001 2.04993 A9 2.04999 -0.00001 0.00000 -0.00003 -0.00003 2.04996 A10 1.80441 -0.00001 0.00000 -0.00017 -0.00017 1.80424 A11 2.08797 0.00001 0.00000 0.00010 0.00010 2.08806 A12 2.07477 -0.00001 0.00000 -0.00010 -0.00010 2.07467 A13 1.76402 0.00001 0.00000 -0.00008 -0.00008 1.76394 A14 1.59468 0.00000 0.00000 0.00007 0.00007 1.59475 A15 2.00166 0.00001 0.00000 0.00010 0.00010 2.00175 A16 1.80422 -0.00001 0.00000 -0.00010 -0.00010 1.80413 A17 1.59504 0.00000 0.00000 -0.00005 -0.00005 1.59500 A18 1.76365 0.00001 0.00000 0.00002 0.00002 1.76367 A19 2.07451 -0.00001 0.00000 0.00000 0.00000 2.07451 A20 2.08828 0.00000 0.00000 -0.00001 -0.00001 2.08827 A21 2.00170 0.00001 0.00000 0.00008 0.00008 2.00178 A22 2.12372 0.00001 0.00000 0.00006 0.00006 2.12379 A23 2.05000 -0.00001 0.00000 -0.00001 -0.00001 2.04998 A24 2.04992 0.00000 0.00000 -0.00001 -0.00001 2.04991 A25 1.80469 0.00001 0.00000 -0.00021 -0.00021 1.80448 A26 1.59524 0.00000 0.00000 0.00000 0.00000 1.59524 A27 1.76416 0.00001 0.00000 -0.00014 -0.00014 1.76403 A28 2.07446 -0.00001 0.00000 -0.00003 -0.00003 2.07443 A29 2.08784 0.00000 0.00000 0.00011 0.00011 2.08795 A30 2.00159 0.00000 0.00000 0.00010 0.00010 2.00169 D1 1.13090 0.00000 0.00000 -0.00003 -0.00003 1.13087 D2 -1.63747 0.00001 0.00000 -0.00014 -0.00014 -1.63761 D3 3.07246 0.00001 0.00000 -0.00018 -0.00018 3.07228 D4 0.30409 0.00002 0.00000 -0.00029 -0.00029 0.30380 D5 -0.60079 -0.00001 0.00000 0.00016 0.00016 -0.60064 D6 2.91402 0.00000 0.00000 0.00005 0.00005 2.91407 D7 -0.00156 0.00000 0.00000 0.00066 0.00066 -0.00089 D8 -2.09840 0.00001 0.00000 0.00073 0.00073 -2.09767 D9 2.16901 0.00001 0.00000 0.00065 0.00065 2.16966 D10 -2.17224 0.00000 0.00000 0.00073 0.00073 -2.17151 D11 2.01410 0.00001 0.00000 0.00080 0.00080 2.01490 D12 -0.00168 0.00001 0.00000 0.00072 0.00072 -0.00096 D13 2.09509 0.00000 0.00000 0.00068 0.00068 2.09577 D14 -0.00175 0.00001 0.00000 0.00074 0.00074 -0.00101 D15 -2.01753 0.00000 0.00000 0.00066 0.00066 -2.01687 D16 -1.12930 0.00001 0.00000 -0.00061 -0.00061 -1.12991 D17 -3.07097 0.00000 0.00000 -0.00044 -0.00044 -3.07141 D18 0.60144 -0.00001 0.00000 -0.00067 -0.00067 0.60077 D19 1.63906 0.00000 0.00000 -0.00050 -0.00050 1.63856 D20 -0.30261 -0.00001 0.00000 -0.00032 -0.00032 -0.30294 D21 -2.91339 -0.00001 0.00000 -0.00055 -0.00055 -2.91394 D22 -0.00156 0.00000 0.00000 0.00067 0.00067 -0.00089 D23 2.09520 -0.00001 0.00000 0.00064 0.00064 2.09584 D24 -2.17221 0.00000 0.00000 0.00071 0.00071 -2.17149 D25 2.16898 0.00001 0.00000 0.00067 0.00067 2.16964 D26 -2.01745 0.00000 0.00000 0.00064 0.00064 -2.01681 D27 -0.00168 0.00001 0.00000 0.00072 0.00072 -0.00096 D28 -2.09851 0.00002 0.00000 0.00078 0.00078 -2.09774 D29 -0.00176 0.00001 0.00000 0.00075 0.00075 -0.00101 D30 2.01402 0.00001 0.00000 0.00082 0.00082 2.01484 D31 1.13076 -0.00001 0.00000 -0.00002 -0.00002 1.13075 D32 -1.63760 0.00000 0.00000 -0.00013 -0.00013 -1.63773 D33 -0.60021 0.00000 0.00000 0.00010 0.00010 -0.60011 D34 2.91462 0.00001 0.00000 -0.00001 -0.00001 2.91460 D35 3.07200 0.00000 0.00000 -0.00007 -0.00007 3.07193 D36 0.30363 0.00000 0.00000 -0.00018 -0.00018 0.30345 D37 -1.12944 0.00000 0.00000 -0.00059 -0.00059 -1.13003 D38 0.60203 0.00000 0.00000 -0.00073 -0.00073 0.60130 D39 -3.07143 -0.00001 0.00000 -0.00033 -0.00033 -3.07176 D40 1.63893 -0.00001 0.00000 -0.00048 -0.00048 1.63845 D41 -2.91278 0.00000 0.00000 -0.00062 -0.00062 -2.91340 D42 -0.30306 -0.00002 0.00000 -0.00022 -0.00022 -0.30327 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-7.721698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3318 1.5107 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1396 3.2496 1.5613 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0853 1.0981 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0868 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5108 1.3318 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0897 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1404 1.5613 3.2496 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.098 1.0853 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0969 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5107 1.3318 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.0969 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0981 1.0853 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3318 1.5108 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0897 1.0897 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0868 1.0969 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0853 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3905 64.0808 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6422 121.9891 112.9828 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.843 121.5376 112.8235 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0586 98.0387 110.9821 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4208 108.953 112.2538 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6851 116.4727 107.7627 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6804 124.7666 124.7628 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4522 119.7184 115.5133 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4559 115.5011 119.7098 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3852 100.0 64.1116 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6317 112.9626 121.9882 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8754 112.8234 121.5378 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0708 110.9797 98.0328 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3683 112.2793 108.9129 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6865 107.7604 116.4735 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3743 100.0 64.0808 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3892 112.2538 108.953 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0498 110.9821 98.0387 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8604 112.8235 121.5376 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6498 112.9828 121.9891 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6888 107.7627 116.4727 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6804 124.7628 124.7666 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4562 115.5133 119.7184 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.452 119.7098 115.5011 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4012 64.1116 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4007 108.9129 112.2793 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.079 98.0328 110.9797 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8577 121.5378 112.8234 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6243 121.9882 112.9626 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6828 116.4735 107.7604 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7957 95.8738 114.6539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8204 -82.7034 -63.9691 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0391 178.9684 -127.3291 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.423 0.3911 54.0479 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.423 -1.3327 -4.7803 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9609 -179.9099 176.5967 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0892 0.0049 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2295 -116.6298 -119.8608 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.275 121.7527 119.4648 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4601 -121.7451 -119.489 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3995 121.6202 120.6501 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.096 0.0027 -0.0242 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0399 116.6203 119.8497 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1004 -0.0145 -0.0111 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5959 -121.632 -120.6855 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7039 -114.7123 -95.8472 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9538 127.282 -178.9557 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4599 4.7518 1.3264 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9114 63.9188 82.7219 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3384 -54.087 -0.3865 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9247 -176.6171 179.8956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0892 0.0 0.0049 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0461 119.8497 116.6203 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4584 -119.489 -121.7451 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2731 119.4648 121.7527 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5915 -120.6855 -121.632 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.096 -0.0242 0.0027 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.236 -119.8608 -116.6298 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.1006 -0.0111 -0.0145 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3949 120.6501 121.6202 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7878 114.6539 95.8738 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8276 -63.9691 -82.7034 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3894 -4.7803 -1.3327 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9952 176.5967 -179.9099 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0124 -127.3291 178.9684 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.397 54.0479 0.3911 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7123 -95.8472 -114.7123 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4938 1.3264 4.7518 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9801 -178.9557 127.282 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.904 82.7219 63.9188 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8899 179.8956 -176.6171 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3638 -0.3865 -54.087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875654 -2.258321 1.391978 2 6 0 -0.575556 -0.962850 1.766813 3 6 0 -0.662011 0.088888 0.875284 4 6 0 0.841140 -0.368753 -0.578166 5 6 0 1.378001 -1.556139 -0.119650 6 6 0 0.628962 -2.715520 -0.058863 7 1 0 -0.736231 -3.059901 2.092954 8 1 0 0.049052 -0.828999 2.633171 9 1 0 2.252278 -1.496858 0.505450 10 1 0 -0.114981 -2.892309 -0.813395 11 1 0 1.059515 -3.604178 0.363347 12 1 0 -1.656722 -2.421993 0.672818 13 1 0 -0.358776 1.072104 1.182997 14 1 0 -1.430088 0.070691 0.124447 15 1 0 0.109106 -0.399845 -1.363795 16 1 0 1.432766 0.527129 -0.551510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.412883 1.381467 0.000000 4 C 3.224797 2.803374 2.140423 0.000000 5 C 2.803040 2.779769 2.803151 1.381428 0.000000 6 C 2.139589 2.802822 3.225515 2.412884 1.381636 7 H 1.073935 2.128334 3.376848 4.106733 3.409822 8 H 2.106799 1.076395 2.106726 3.339448 3.142111 9 H 3.339119 3.142109 3.338330 2.106693 1.076395 10 H 2.417485 3.254600 3.469642 2.708844 2.120290 11 H 2.571827 3.408781 4.106637 3.376701 2.128187 12 H 1.074266 2.120105 2.708314 3.466997 3.253805 13 H 3.376768 2.128114 1.073942 2.572462 3.408950 14 H 2.708935 2.120330 1.074257 2.417695 3.254462 15 H 3.466694 3.253681 2.418047 1.074268 2.120143 16 H 4.106663 3.409987 2.572136 1.073935 2.128265 6 7 8 9 10 6 C 0.000000 7 H 2.571511 0.000000 8 H 3.338010 2.425990 0.000000 9 H 2.106833 3.727527 3.134875 0.000000 10 H 1.074255 2.976727 4.020320 3.048042 0.000000 11 H 1.073942 2.551956 3.724883 2.425629 1.808569 12 H 2.417823 1.808596 3.047996 4.020469 2.192485 13 H 4.106572 4.247818 2.425597 3.725082 4.445401 14 H 3.469332 3.762588 3.048113 4.020223 3.374674 15 H 2.708403 4.442927 4.020387 3.048065 2.562329 16 H 3.376918 4.956260 3.727726 2.425961 3.762534 11 12 13 14 15 11 H 0.000000 12 H 2.978469 0.000000 13 H 4.954895 3.762134 0.000000 14 H 4.445206 2.562332 1.808608 0.000000 15 H 3.762186 3.369721 2.978539 2.192119 0.000000 16 H 4.247820 4.443111 2.552476 2.976774 1.808635 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 1.068939 1.206975 -0.179095 2 6 0 1.389885 0.001099 0.413915 3 6 0 1.071065 -1.205907 -0.177645 4 6 0 -1.069357 -1.206943 -0.179098 5 6 0 -1.389883 -0.001150 0.413918 6 6 0 -1.070649 1.205940 -0.177641 7 1 0 1.274842 2.124993 0.338770 8 1 0 1.567440 0.001903 1.475565 9 1 0 -1.567433 -0.001889 1.475569 10 1 0 -1.097674 1.281545 -1.248891 11 1 0 -1.277111 2.122831 0.342009 12 1 0 1.094811 1.280728 -1.250514 13 1 0 1.277377 -2.122823 0.342020 14 1 0 1.097480 -1.281602 -1.248907 15 1 0 -1.094638 -1.280782 -1.250527 16 1 0 -1.275096 -2.124988 0.338785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345286 3.7584686 2.3799896 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15091 -1.09234 -1.03905 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66471 -0.62737 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52290 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47664 -0.31347 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17067 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35698 0.37640 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42533 0.43029 0.48104 0.53548 Alpha virt. eigenvalues -- 0.59312 0.63299 0.84103 0.87182 0.96813 Alpha virt. eigenvalues -- 0.96904 0.98633 1.00484 1.01018 1.07034 Alpha virt. eigenvalues -- 1.08300 1.09469 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25788 1.31737 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37355 1.40831 1.41331 Alpha virt. eigenvalues -- 1.43862 1.46681 1.47394 1.61231 1.78573 Alpha virt. eigenvalues -- 1.84859 1.86652 1.97384 2.11067 2.63450 Alpha virt. eigenvalues -- 2.69558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342111 0.438985 -0.105788 -0.020012 -0.033010 0.081489 2 C 0.438985 5.281901 0.439482 -0.032953 -0.085997 -0.033019 3 C -0.105788 0.439482 5.342055 0.080888 -0.032962 -0.020011 4 C -0.020012 -0.032953 0.080888 5.341994 0.439467 -0.105788 5 C -0.033010 -0.085997 -0.032962 0.439467 5.281901 0.438999 6 C 0.081489 -0.033019 -0.020011 -0.105788 0.438999 5.342173 7 H 0.392434 -0.044204 0.003246 0.000121 0.000418 -0.009526 8 H -0.043460 0.407753 -0.043452 0.000475 -0.000294 0.000472 9 H 0.000477 -0.000294 0.000470 -0.043458 0.407753 -0.043453 10 H -0.016297 -0.000074 0.000331 0.000909 -0.054261 0.395163 11 H -0.009509 0.000419 0.000121 0.003248 -0.044236 0.392441 12 H 0.395174 -0.054304 0.000914 0.000334 -0.000074 -0.016299 13 H 0.003247 -0.044246 0.392453 -0.009465 0.000417 0.000120 14 H 0.000908 -0.054256 0.395187 -0.016267 -0.000078 0.000331 15 H 0.000333 -0.000077 -0.016269 0.395198 -0.054299 0.000913 16 H 0.000120 0.000417 -0.009483 0.392446 -0.044213 0.003244 7 8 9 10 11 12 1 C 0.392434 -0.043460 0.000477 -0.016297 -0.009509 0.395174 2 C -0.044204 0.407753 -0.000294 -0.000074 0.000419 -0.054304 3 C 0.003246 -0.043452 0.000470 0.000331 0.000121 0.000914 4 C 0.000121 0.000475 -0.043458 0.000909 0.003248 0.000334 5 C 0.000418 -0.000294 0.407753 -0.054261 -0.044236 -0.000074 6 C -0.009526 0.000472 -0.043453 0.395163 0.392441 -0.016299 7 H 0.468343 -0.002366 -0.000007 0.000226 -0.000081 -0.023481 8 H -0.002366 0.469718 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469717 0.002371 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002371 0.477394 -0.023487 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023487 0.468401 0.000228 12 H -0.023481 0.002373 -0.000006 -0.001576 0.000228 0.477462 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044246 -0.054256 -0.000077 0.000417 3 C 0.392453 0.395187 -0.016269 -0.009483 4 C -0.009465 -0.016267 0.395198 0.392446 5 C 0.000417 -0.000078 -0.054299 -0.044213 6 C 0.000120 0.000331 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002366 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468371 -0.023492 0.000227 -0.000081 14 H -0.023492 0.477364 -0.001575 0.000225 15 H 0.000227 -0.001575 0.477433 -0.023486 16 H -0.000081 0.000225 -0.023486 0.468313 Mulliken charges: 1 1 C -0.427202 2 C -0.219532 3 C -0.427183 4 C -0.427136 5 C -0.219531 6 C -0.427250 7 H 0.214971 8 H 0.208765 9 H 0.208765 10 H 0.217666 11 H 0.214925 12 H 0.217615 13 H 0.214917 14 H 0.217649 15 H 0.217597 16 H 0.214965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005384 2 C -0.010767 3 C 0.005383 4 C 0.005425 5 C -0.010767 6 C 0.005341 Electronic spatial extent (au): = 587.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7150 ZZ= -36.1426 XY= -0.0042 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1788 ZZ= 2.7511 XY= -0.0042 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0055 ZZZ= -1.4135 XYY= 0.0000 XXY= 0.0038 XXZ= 2.2510 XZZ= 0.0000 YZZ= -0.0009 YYZ= 1.4195 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2144 YYYY= -307.8061 ZZZZ= -89.1413 XXXY= -0.0302 XXXZ= 0.0002 YYYX= 0.0071 YYYZ= 0.0027 ZZZX= 0.0000 ZZZY= 0.0023 XXYY= -116.4904 XXZZ= -75.9969 YYZZ= -68.2330 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= -0.0124 N-N= 2.288225662803D+02 E-N=-9.959898299987D+02 KE= 2.312123683605D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|SDS111|11-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.875653947,-2.2583207448,1.3919780723|C,-0.5755556947,-0.9628498 218,1.766813328|C,-0.6620109355,0.0888880857,0.8752836183|C,0.84113956 79,-0.3687530953,-0.5781657346|C,1.378000501,-1.556139294,-0.119649770 5|C,0.6289620696,-2.7155199037,-0.0588634903|H,-0.7362305412,-3.059900 9492,2.092953809|H,0.049051966,-0.8289988557,2.6331710741|H,2.25227848 57,-1.496857658,0.5054502658|H,-0.1149814068,-2.8923092969,-0.81339517 8|H,1.0595152341,-3.6041777793,0.3633474585|H,-1.6567221252,-2.4219925 403,0.672817764|H,-0.3587761068,1.0721036633,1.1829972986|H,-1.4300879 548,0.0706913725,0.1244470199|H,0.1091060675,-0.3998450914,-1.36379451 54|H,1.4327655502,0.5271291989,-0.5515097898||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6028024|RMSD=1.266e-009|RMSF=4.755e-005|Dipole=-0.0 439661,-0.0056306,-0.0437629|Quadrupole=-1.1396288,2.051103,-0.9114742 ,0.9963578,3.0717619,-1.0032307|PG=C01 [X(C6H10)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 15:22:28 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.875653947,-2.2583207448,1.3919780723 C,0,-0.5755556947,-0.9628498218,1.766813328 C,0,-0.6620109355,0.0888880857,0.8752836183 C,0,0.8411395679,-0.3687530953,-0.5781657346 C,0,1.378000501,-1.556139294,-0.1196497705 C,0,0.6289620696,-2.7155199037,-0.0588634903 H,0,-0.7362305412,-3.0599009492,2.092953809 H,0,0.049051966,-0.8289988557,2.6331710741 H,0,2.2522784857,-1.496857658,0.5054502658 H,0,-0.1149814068,-2.8923092969,-0.813395178 H,0,1.0595152341,-3.6041777793,0.3633474585 H,0,-1.6567221252,-2.4219925403,0.672817764 H,0,-0.3587761068,1.0721036633,1.1829972986 H,0,-1.4300879548,0.0706913725,0.1244470199 H,0,0.1091060675,-0.3998450914,-1.3637945154 H,0,1.4327655502,0.5271291989,-0.5515097898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3905 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6422 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.843 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0586 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4208 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6804 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4522 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4559 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6317 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8754 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0708 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3683 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6865 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3743 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3892 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0498 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8604 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6498 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6888 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6804 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4562 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.452 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4012 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4007 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.079 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8577 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6243 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7957 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8204 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0391 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.423 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.423 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9609 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0892 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2295 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.275 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4601 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3995 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.096 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0399 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1004 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7039 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9538 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4599 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9114 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3384 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9247 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0892 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0461 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4584 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2731 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5915 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.096 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.236 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1006 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3949 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7878 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8276 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3894 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9952 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0124 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.397 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7123 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4938 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9801 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.904 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8899 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3638 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 -0.875654 -2.258321 1.391978 2 6 0 -0.575556 -0.962850 1.766813 3 6 0 -0.662011 0.088888 0.875284 4 6 0 0.841140 -0.368753 -0.578166 5 6 0 1.378001 -1.556139 -0.119650 6 6 0 0.628962 -2.715520 -0.058863 7 1 0 -0.736231 -3.059901 2.092954 8 1 0 0.049052 -0.828999 2.633171 9 1 0 2.252278 -1.496858 0.505450 10 1 0 -0.114981 -2.892309 -0.813395 11 1 0 1.059515 -3.604178 0.363347 12 1 0 -1.656722 -2.421993 0.672818 13 1 0 -0.358776 1.072104 1.182997 14 1 0 -1.430088 0.070691 0.124447 15 1 0 0.109106 -0.399845 -1.363795 16 1 0 1.432766 0.527129 -0.551510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.412883 1.381467 0.000000 4 C 3.224797 2.803374 2.140423 0.000000 5 C 2.803040 2.779769 2.803151 1.381428 0.000000 6 C 2.139589 2.802822 3.225515 2.412884 1.381636 7 H 1.073935 2.128334 3.376848 4.106733 3.409822 8 H 2.106799 1.076395 2.106726 3.339448 3.142111 9 H 3.339119 3.142109 3.338330 2.106693 1.076395 10 H 2.417485 3.254600 3.469642 2.708844 2.120290 11 H 2.571827 3.408781 4.106637 3.376701 2.128187 12 H 1.074266 2.120105 2.708314 3.466997 3.253805 13 H 3.376768 2.128114 1.073942 2.572462 3.408950 14 H 2.708935 2.120330 1.074257 2.417695 3.254462 15 H 3.466694 3.253681 2.418047 1.074268 2.120143 16 H 4.106663 3.409987 2.572136 1.073935 2.128265 6 7 8 9 10 6 C 0.000000 7 H 2.571511 0.000000 8 H 3.338010 2.425990 0.000000 9 H 2.106833 3.727527 3.134875 0.000000 10 H 1.074255 2.976727 4.020320 3.048042 0.000000 11 H 1.073942 2.551956 3.724883 2.425629 1.808569 12 H 2.417823 1.808596 3.047996 4.020469 2.192485 13 H 4.106572 4.247818 2.425597 3.725082 4.445401 14 H 3.469332 3.762588 3.048113 4.020223 3.374674 15 H 2.708403 4.442927 4.020387 3.048065 2.562329 16 H 3.376918 4.956260 3.727726 2.425961 3.762534 11 12 13 14 15 11 H 0.000000 12 H 2.978469 0.000000 13 H 4.954895 3.762134 0.000000 14 H 4.445206 2.562332 1.808608 0.000000 15 H 3.762186 3.369721 2.978539 2.192119 0.000000 16 H 4.247820 4.443111 2.552476 2.976774 1.808635 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 1.068939 1.206975 -0.179095 2 6 0 1.389885 0.001099 0.413915 3 6 0 1.071065 -1.205907 -0.177645 4 6 0 -1.069357 -1.206943 -0.179098 5 6 0 -1.389883 -0.001150 0.413918 6 6 0 -1.070649 1.205940 -0.177641 7 1 0 1.274842 2.124993 0.338770 8 1 0 1.567440 0.001903 1.475565 9 1 0 -1.567433 -0.001889 1.475569 10 1 0 -1.097674 1.281545 -1.248891 11 1 0 -1.277111 2.122831 0.342009 12 1 0 1.094811 1.280728 -1.250514 13 1 0 1.277377 -2.122823 0.342020 14 1 0 1.097480 -1.281602 -1.248907 15 1 0 -1.094638 -1.280782 -1.250527 16 1 0 -1.275096 -2.124988 0.338785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345286 3.7584686 2.3799896 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 228.8225662803 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\Part E\QST2boatTS.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) = -231.602802433 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+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= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-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= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.55D-11 2.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.87D-12 6.52D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.31D-13 1.87D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 4.61D-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 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 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= 5.00D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15091 -1.09234 -1.03905 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66471 -0.62737 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52290 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47664 -0.31347 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17067 0.26437 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34067 0.35698 0.37640 0.38687 Alpha virt. eigenvalues -- 0.38924 0.42533 0.43029 0.48104 0.53548 Alpha virt. eigenvalues -- 0.59312 0.63299 0.84103 0.87182 0.96813 Alpha virt. eigenvalues -- 0.96904 0.98633 1.00484 1.01018 1.07034 Alpha virt. eigenvalues -- 1.08300 1.09469 1.12983 1.16181 1.18651 Alpha virt. eigenvalues -- 1.25685 1.25788 1.31737 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37355 1.40831 1.41331 Alpha virt. eigenvalues -- 1.43862 1.46681 1.47394 1.61231 1.78573 Alpha virt. eigenvalues -- 1.84859 1.86652 1.97384 2.11067 2.63450 Alpha virt. eigenvalues -- 2.69558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342111 0.438985 -0.105788 -0.020012 -0.033010 0.081489 2 C 0.438985 5.281901 0.439482 -0.032953 -0.085997 -0.033019 3 C -0.105788 0.439482 5.342055 0.080888 -0.032962 -0.020011 4 C -0.020012 -0.032953 0.080888 5.341994 0.439467 -0.105788 5 C -0.033010 -0.085997 -0.032962 0.439467 5.281901 0.438999 6 C 0.081489 -0.033019 -0.020011 -0.105788 0.438999 5.342173 7 H 0.392434 -0.044204 0.003246 0.000121 0.000418 -0.009526 8 H -0.043460 0.407753 -0.043452 0.000475 -0.000294 0.000472 9 H 0.000477 -0.000294 0.000470 -0.043458 0.407753 -0.043453 10 H -0.016297 -0.000074 0.000331 0.000909 -0.054261 0.395163 11 H -0.009509 0.000419 0.000121 0.003248 -0.044236 0.392441 12 H 0.395174 -0.054304 0.000914 0.000334 -0.000074 -0.016299 13 H 0.003247 -0.044246 0.392453 -0.009465 0.000417 0.000120 14 H 0.000908 -0.054256 0.395187 -0.016267 -0.000078 0.000331 15 H 0.000333 -0.000077 -0.016269 0.395198 -0.054299 0.000913 16 H 0.000120 0.000417 -0.009483 0.392446 -0.044213 0.003244 7 8 9 10 11 12 1 C 0.392434 -0.043460 0.000477 -0.016297 -0.009509 0.395174 2 C -0.044204 0.407753 -0.000294 -0.000074 0.000419 -0.054304 3 C 0.003246 -0.043452 0.000470 0.000331 0.000121 0.000914 4 C 0.000121 0.000475 -0.043458 0.000909 0.003248 0.000334 5 C 0.000418 -0.000294 0.407753 -0.054261 -0.044236 -0.000074 6 C -0.009526 0.000472 -0.043453 0.395163 0.392441 -0.016299 7 H 0.468343 -0.002366 -0.000007 0.000226 -0.000081 -0.023481 8 H -0.002366 0.469718 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469717 0.002371 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002371 0.477394 -0.023487 -0.001576 11 H -0.000081 -0.000007 -0.002370 -0.023487 0.468401 0.000228 12 H -0.023481 0.002373 -0.000006 -0.001576 0.000228 0.477462 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000333 0.000120 2 C -0.044246 -0.054256 -0.000077 0.000417 3 C 0.392453 0.395187 -0.016269 -0.009483 4 C -0.009465 -0.016267 0.395198 0.392446 5 C 0.000417 -0.000078 -0.054299 -0.044213 6 C 0.000120 0.000331 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002366 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000069 -0.000004 13 H 0.468371 -0.023492 0.000227 -0.000081 14 H -0.023492 0.477364 -0.001575 0.000225 15 H 0.000227 -0.001575 0.477433 -0.023486 16 H -0.000081 0.000225 -0.023486 0.468313 Mulliken charges: 1 1 C -0.427202 2 C -0.219532 3 C -0.427183 4 C -0.427136 5 C -0.219531 6 C -0.427250 7 H 0.214971 8 H 0.208765 9 H 0.208765 10 H 0.217666 11 H 0.214925 12 H 0.217615 13 H 0.214917 14 H 0.217649 15 H 0.217597 16 H 0.214965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005384 2 C -0.010767 3 C 0.005383 4 C 0.005425 5 C -0.010767 6 C 0.005341 APT charges: 1 1 C 0.064614 2 C -0.168864 3 C 0.064133 4 C 0.064391 5 C -0.168863 6 C 0.064354 7 H 0.004883 8 H 0.022908 9 H 0.022908 10 H 0.003676 11 H 0.004798 12 H 0.003608 13 H 0.004936 14 H 0.003782 15 H 0.003714 16 H 0.005023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073106 2 C -0.145956 3 C 0.072851 4 C 0.073128 5 C -0.145955 6 C 0.072827 Electronic spatial extent (au): = 587.8380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7150 ZZ= -36.1426 XY= -0.0042 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1788 ZZ= 2.7511 XY= -0.0042 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0055 ZZZ= -1.4135 XYY= 0.0000 XXY= 0.0038 XXZ= 2.2510 XZZ= 0.0000 YZZ= -0.0009 YYZ= 1.4195 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2144 YYYY= -307.8061 ZZZZ= -89.1413 XXXY= -0.0302 XXXZ= 0.0002 YYYX= 0.0071 YYYZ= 0.0027 ZZZX= 0.0000 ZZZY= 0.0023 XXYY= -116.4904 XXZZ= -75.9969 YYZZ= -68.2330 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= -0.0124 N-N= 2.288225662803D+02 E-N=-9.959898299985D+02 KE= 2.312123683609D+02 Exact polarizability: 63.753 -0.012 74.243 0.000 0.011 50.337 Approx polarizability: 59.564 -0.014 74.163 0.000 0.016 47.596 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 --- -840.0779 -0.0007 -0.0002 0.0002 4.1424 6.3622 Low frequencies --- 8.6921 155.4829 381.9614 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2443359 1.1561921 0.3267916 Diagonal vibrational hyperpolarizability: 0.0006596 0.1133405 0.5279871 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 -- -840.0779 155.4826 381.9614 Red. masses -- 8.4499 2.2249 5.3935 Frc consts -- 3.5135 0.0317 0.4636 IR Inten -- 1.6175 0.0000 0.0607 Raman Activ -- 27.0182 0.1940 42.0858 Depolar (P) -- 0.7499 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 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2467 442.0266 459.3837 Red. masses -- 4.5464 2.1413 2.1542 Frc consts -- 0.4185 0.2465 0.2678 IR Inten -- 0.0002 12.2290 0.0033 Raman Activ -- 21.0875 18.1670 1.7797 Depolar (P) -- 0.7500 0.7500 0.1186 Depolar (U) -- 0.8571 0.8571 0.2120 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 -0.05 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 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 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 0.14 7 8 9 A A A Frequencies -- 459.8241 494.2688 858.4904 Red. masses -- 1.7179 1.8146 1.4368 Frc consts -- 0.2140 0.2612 0.6239 IR Inten -- 2.7518 0.0416 0.1275 Raman Activ -- 0.6551 8.2136 5.1469 Depolar (P) -- 0.7500 0.1989 0.7302 Depolar (U) -- 0.8571 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.08 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 -0.08 0.02 0.00 0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 -0.01 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 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 -- 865.3245 872.1192 886.1289 Red. masses -- 1.2609 1.4577 1.0880 Frc consts -- 0.5563 0.6532 0.5034 IR Inten -- 15.8227 71.7843 7.4681 Raman Activ -- 1.1279 6.2468 0.6329 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 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 -0.30 0.06 -0.04 -0.37 0.01 0.04 -0.37 -0.07 0.20 8 1 -0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.11 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.28 0.06 -0.04 -0.39 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.02 13 1 0.28 0.06 0.05 -0.39 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.04 -0.37 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2638 1085.2238 1105.7520 Red. masses -- 1.2296 1.0423 1.8297 Frc consts -- 0.6976 0.7232 1.3181 IR Inten -- 0.0001 0.0001 2.6426 Raman Activ -- 0.7751 3.8293 7.1725 Depolar (P) -- 0.7500 0.7500 0.0479 Depolar (U) -- 0.8571 0.8571 0.0914 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 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.16 -0.14 -0.18 0.21 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.21 0.23 16 17 18 A A A Frequencies -- 1119.2904 1131.0244 1160.6768 Red. masses -- 1.0767 1.9146 1.2595 Frc consts -- 0.7947 1.4430 0.9997 IR Inten -- 0.2050 26.3663 0.1544 Raman Activ -- 0.0002 0.1120 19.3048 Depolar (P) -- 0.4919 0.7500 0.3200 Depolar (U) -- 0.6594 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.16 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.16 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.18 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5755 1188.1508 1198.1769 Red. masses -- 1.2208 1.2184 1.2364 Frc consts -- 0.9722 1.0134 1.0458 IR Inten -- 31.6083 0.0000 0.0024 Raman Activ -- 2.9814 5.3961 6.9382 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2599 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 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.02 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 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 -- 1218.4697 1396.3737 1402.9747 Red. masses -- 1.2706 1.4493 2.0923 Frc consts -- 1.1114 1.6650 2.4265 IR Inten -- 20.3908 3.5424 2.1064 Raman Activ -- 3.2374 7.0359 2.6196 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 -0.14 -0.05 0.10 0.12 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.06 11 1 -0.14 0.05 -0.09 -0.11 -0.08 0.06 -0.16 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.07 -0.42 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.06 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 16 1 -0.13 -0.05 -0.09 0.12 -0.09 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5546 1423.4385 1582.9612 Red. masses -- 1.8751 1.3475 1.3354 Frc consts -- 2.2200 1.6086 1.9716 IR Inten -- 0.1049 0.0000 10.4108 Raman Activ -- 9.9262 8.8744 0.0163 Depolar (P) -- 0.0500 0.7499 0.7460 Depolar (U) -- 0.0953 0.8570 0.8545 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 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 -0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7333 1671.4043 1686.9351 Red. masses -- 1.1985 1.2688 1.4733 Frc consts -- 1.8071 2.0884 2.4703 IR Inten -- 0.0000 0.5779 0.9029 Raman Activ -- 9.3456 3.5396 22.1474 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.05 0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.03 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.13 0.37 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.43 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.13 0.37 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.11 -0.43 -0.07 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.02 -0.14 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.07 -0.21 0.03 15 1 0.05 0.26 -0.03 0.04 0.32 -0.06 -0.07 -0.21 0.03 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.02 -0.14 31 32 33 A A A Frequencies -- 1687.1466 1747.3071 3301.8468 Red. masses -- 1.2626 2.8503 1.0712 Frc consts -- 2.1174 5.1272 6.8804 IR Inten -- 7.6103 0.0000 0.4396 Raman Activ -- 11.8295 22.1981 20.7822 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 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.03 -0.13 0.24 -0.01 0.00 0.20 0.05 0.21 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.04 -0.21 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.18 11 1 -0.03 -0.13 0.24 -0.01 0.00 -0.20 0.05 -0.21 -0.13 12 1 -0.04 -0.21 -0.04 -0.01 -0.30 -0.07 0.00 0.01 -0.18 13 1 -0.01 0.17 0.39 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 -0.09 0.40 -0.07 0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.09 0.40 -0.07 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.00 0.17 0.39 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7410 3307.1088 3308.8043 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8058 6.9699 6.9354 IR Inten -- 0.0000 27.4290 31.0451 Raman Activ -- 26.9408 77.7961 2.0809 Depolar (P) -- 0.7500 0.6988 0.7500 Depolar (U) -- 0.8571 0.8227 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 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 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 -- 3317.3863 3324.5033 3379.6946 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8451 6.9307 7.5040 IR Inten -- 30.9184 1.1420 0.0000 Raman Activ -- 0.2643 361.6439 23.5101 Depolar (P) -- 0.7483 0.0785 0.7500 Depolar (U) -- 0.8560 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 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 -- 3383.7852 3396.7301 3403.5448 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5844 12.5915 40.0539 Raman Activ -- 36.0499 92.1278 97.8570 Depolar (P) -- 0.7500 0.7500 0.6031 Depolar (U) -- 0.8571 0.8571 0.7524 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 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 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 -- 397.99974 480.17993 758.29795 X 1.00000 -0.00031 0.00000 Y 0.00031 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18038 0.11422 Rotational constants (GHZ): 4.53453 3.75847 2.37999 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.3 (Joules/Mol) 95.29931 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.70 549.56 568.67 635.98 660.95 (Kelvin) 661.58 711.14 1235.17 1245.01 1254.78 1274.94 1411.82 1561.39 1590.93 1610.41 1627.29 1669.95 1672.68 1709.48 1723.91 1753.10 2009.07 2018.57 2039.54 2048.01 2277.53 2301.66 2404.77 2427.12 2427.42 2513.98 4750.62 4751.90 4758.19 4760.63 4772.97 4783.21 4862.62 4868.51 4887.13 4896.94 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157497 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.598 8.938 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 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 0.258646D-56 -56.587293 -130.297058 Total V=0 0.185140D+14 13.267500 30.549548 Vib (Bot) 0.649381D-69 -69.187501 -159.310107 Vib (Bot) 1 0.130203D+01 0.114620 0.263923 Vib (Bot) 2 0.472711D+00 -0.325404 -0.749271 Vib (Bot) 3 0.452513D+00 -0.344369 -0.792939 Vib (Bot) 4 0.390456D+00 -0.408428 -0.940440 Vib (Bot) 5 0.370441D+00 -0.431280 -0.993060 Vib (Bot) 6 0.369952D+00 -0.431855 -0.994382 Vib (Bot) 7 0.334205D+00 -0.475987 -1.096000 Vib (V=0) 0.464829D+01 0.667293 1.536499 Vib (V=0) 1 0.189473D+01 0.277548 0.639077 Vib (V=0) 2 0.118808D+01 0.074846 0.172339 Vib (V=0) 3 0.117436D+01 0.069803 0.160728 Vib (V=0) 4 0.113439D+01 0.054764 0.126099 Vib (V=0) 5 0.112228D+01 0.050100 0.115358 Vib (V=0) 6 0.112198D+01 0.049987 0.115099 Vib (V=0) 7 0.110141D+01 0.041949 0.096591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136273D+06 5.134410 11.822415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088902 0.000005075 -0.000062151 2 6 -0.000039951 0.000072592 -0.000091762 3 6 -0.000037751 -0.000057023 0.000144420 4 6 0.000114837 -0.000107887 -0.000014191 5 6 -0.000067260 0.000066502 -0.000063424 6 6 -0.000051314 0.000049492 0.000085345 7 1 -0.000009774 0.000009079 0.000011672 8 1 0.000003296 -0.000003953 -0.000031941 9 1 -0.000031481 0.000008984 0.000001488 10 1 0.000006801 0.000012730 -0.000000233 11 1 0.000004252 -0.000008501 -0.000022403 12 1 0.000001494 -0.000002571 0.000010830 13 1 -0.000014336 0.000000926 -0.000002259 14 1 0.000016707 -0.000028743 0.000012655 15 1 0.000008980 -0.000007444 0.000021397 16 1 0.000006598 -0.000009257 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144420 RMS 0.000047552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146609 RMS 0.000026725 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 --- -0.07805 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04997 0.05484 0.05884 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07537 Eigenvalues --- 0.08518 0.08740 0.10153 0.13074 0.13196 Eigenvalues --- 0.14244 0.16301 0.22097 0.38541 0.38606 Eigenvalues --- 0.38958 0.39085 0.39271 0.39607 0.39766 Eigenvalues --- 0.39801 0.39880 0.40182 0.40260 0.47998 Eigenvalues --- 0.48481 0.57750 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55536 0.55498 0.15013 0.15012 -0.14996 R10 D41 D21 D6 D34 1 -0.14995 0.11763 -0.11753 -0.11742 0.11731 Angle between quadratic step and forces= 86.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100203 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00004 0.00000 -0.00028 -0.00028 2.61055 R2 4.04324 -0.00008 0.00000 0.00075 0.00075 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R5 2.61060 -0.00015 0.00000 -0.00004 -0.00004 2.61055 R6 2.03409 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R7 4.04481 0.00007 0.00000 -0.00083 -0.00083 4.04398 R8 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03005 -0.00002 0.00000 -0.00002 -0.00002 2.03003 R10 2.61052 -0.00014 0.00000 0.00003 0.00003 2.61055 R11 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61091 -0.00004 0.00000 -0.00036 -0.00036 2.61055 R14 2.03409 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R15 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80451 0.00001 0.00000 -0.00009 -0.00009 1.80442 A2 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A3 2.07420 0.00000 0.00000 0.00018 0.00018 2.07439 A4 1.76381 0.00000 0.00000 0.00025 0.00025 1.76406 A5 1.59559 0.00000 0.00000 -0.00047 -0.00047 1.59512 A6 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A7 2.12372 0.00001 0.00000 0.00007 0.00007 2.12379 A8 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A9 2.04999 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A10 1.80441 -0.00001 0.00000 0.00000 0.00000 1.80442 A11 2.08797 0.00001 0.00000 0.00013 0.00013 2.08810 A12 2.07477 -0.00001 0.00000 -0.00038 -0.00038 2.07439 A13 1.76402 0.00001 0.00000 0.00004 0.00004 1.76406 A14 1.59468 0.00000 0.00000 0.00045 0.00045 1.59513 A15 2.00166 0.00001 0.00000 -0.00001 -0.00001 2.00165 A16 1.80422 -0.00001 0.00000 0.00020 0.00020 1.80442 A17 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A18 1.76365 0.00001 0.00000 0.00041 0.00041 1.76406 A19 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A20 2.08828 0.00000 0.00000 -0.00018 -0.00018 2.08810 A21 2.00170 0.00001 0.00000 -0.00005 -0.00005 2.00165 A22 2.12372 0.00001 0.00000 0.00007 0.00007 2.12379 A23 2.05000 -0.00001 0.00000 -0.00010 -0.00010 2.04989 A24 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A25 1.80469 0.00001 0.00000 -0.00027 -0.00027 1.80442 A26 1.59524 0.00000 0.00000 -0.00012 -0.00012 1.59512 A27 1.76416 0.00001 0.00000 -0.00010 -0.00010 1.76406 A28 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A29 2.08784 0.00000 0.00000 0.00026 0.00026 2.08810 A30 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 D1 1.13090 0.00000 0.00000 -0.00075 -0.00075 1.13015 D2 -1.63747 0.00001 0.00000 -0.00053 -0.00053 -1.63801 D3 3.07246 0.00001 0.00000 -0.00052 -0.00052 3.07194 D4 0.30409 0.00002 0.00000 -0.00030 -0.00030 0.30379 D5 -0.60079 -0.00001 0.00000 -0.00020 -0.00020 -0.60100 D6 2.91402 0.00000 0.00000 0.00002 0.00002 2.91403 D7 -0.00156 0.00000 0.00000 0.00156 0.00156 0.00000 D8 -2.09840 0.00001 0.00000 0.00171 0.00171 -2.09669 D9 2.16901 0.00001 0.00000 0.00169 0.00169 2.17070 D10 -2.17224 0.00000 0.00000 0.00154 0.00154 -2.17070 D11 2.01410 0.00001 0.00000 0.00170 0.00170 2.01580 D12 -0.00168 0.00001 0.00000 0.00168 0.00168 0.00000 D13 2.09509 0.00000 0.00000 0.00160 0.00160 2.09669 D14 -0.00175 0.00001 0.00000 0.00175 0.00175 0.00000 D15 -2.01753 0.00000 0.00000 0.00173 0.00173 -2.01580 D16 -1.12930 0.00001 0.00000 -0.00085 -0.00085 -1.13015 D17 -3.07097 0.00000 0.00000 -0.00097 -0.00097 -3.07194 D18 0.60144 -0.00001 0.00000 -0.00044 -0.00044 0.60100 D19 1.63906 0.00000 0.00000 -0.00106 -0.00106 1.63801 D20 -0.30261 -0.00001 0.00000 -0.00118 -0.00118 -0.30379 D21 -2.91339 -0.00001 0.00000 -0.00065 -0.00065 -2.91404 D22 -0.00156 0.00000 0.00000 0.00156 0.00156 0.00000 D23 2.09520 -0.00001 0.00000 0.00149 0.00149 2.09669 D24 -2.17221 0.00000 0.00000 0.00151 0.00151 -2.17070 D25 2.16898 0.00001 0.00000 0.00172 0.00172 2.17070 D26 -2.01745 0.00000 0.00000 0.00165 0.00165 -2.01580 D27 -0.00168 0.00001 0.00000 0.00168 0.00168 0.00000 D28 -2.09851 0.00002 0.00000 0.00183 0.00183 -2.09669 D29 -0.00176 0.00001 0.00000 0.00176 0.00176 0.00000 D30 2.01402 0.00001 0.00000 0.00178 0.00178 2.01580 D31 1.13076 -0.00001 0.00000 -0.00061 -0.00061 1.13015 D32 -1.63760 0.00000 0.00000 -0.00040 -0.00040 -1.63800 D33 -0.60021 0.00000 0.00000 -0.00079 -0.00079 -0.60100 D34 2.91462 0.00001 0.00000 -0.00058 -0.00058 2.91404 D35 3.07200 0.00000 0.00000 -0.00005 -0.00005 3.07194 D36 0.30363 0.00000 0.00000 0.00016 0.00015 0.30379 D37 -1.12944 0.00000 0.00000 -0.00071 -0.00071 -1.13015 D38 0.60203 0.00000 0.00000 -0.00104 -0.00104 0.60099 D39 -3.07143 -0.00001 0.00000 -0.00051 -0.00051 -3.07194 D40 1.63893 -0.00001 0.00000 -0.00093 -0.00093 1.63800 D41 -2.91278 0.00000 0.00000 -0.00126 -0.00126 -2.91404 D42 -0.30306 -0.00002 0.00000 -0.00073 -0.00073 -0.30379 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002827 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-5.703319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|SDS111|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.875653947,-2.2583207448,1.3919780723|C,-0. 5755556947,-0.9628498218,1.766813328|C,-0.6620109355,0.0888880857,0.87 52836183|C,0.8411395679,-0.3687530953,-0.5781657346|C,1.378000501,-1.5 56139294,-0.1196497705|C,0.6289620696,-2.7155199037,-0.0588634903|H,-0 .7362305412,-3.0599009492,2.092953809|H,0.049051966,-0.8289988557,2.63 31710741|H,2.2522784857,-1.496857658,0.5054502658|H,-0.1149814068,-2.8 923092969,-0.813395178|H,1.0595152341,-3.6041777793,0.3633474585|H,-1. 6567221252,-2.4219925403,0.672817764|H,-0.3587761068,1.0721036633,1.18 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 15:22:33 2014.