Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9640. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension\SJP115_TS_PM6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15664 -0.59443 -1.13635 C -1.05778 -0.7291 -1.01491 C -0.71579 0.58113 -0.65947 C 0.69279 0.6371 -0.63009 H 1.43733 -0.67452 -2.17124 H -1.283 -0.96265 -2.04006 C -1.71656 -1.55448 0.06661 H -2.43581 -2.28587 -0.34806 H -0.95056 -2.15335 0.60802 C -2.43158 -0.61168 1.06447 H -3.27619 -1.14361 1.53646 H -1.73058 -0.34839 1.87991 C -2.93752 0.68365 0.4014 H -3.50964 1.27983 1.13397 H -3.64306 0.42558 -0.41112 C -1.78215 1.53463 -0.17497 H -2.15234 2.17219 -1.00096 H -1.39229 2.22726 0.59633 C 1.66104 1.59355 0.01895 H 2.00766 2.3597 -0.70122 H 1.18813 2.14795 0.853 C 2.86037 0.76538 0.5357 H 3.35491 1.30292 1.36389 H 3.61366 0.66999 -0.2693 C 2.43817 -0.64012 1.0046 H 1.68887 -0.53961 1.81336 H 3.30571 -1.163 1.44399 C 1.83925 -1.49665 -0.13713 H 2.63041 -2.11076 -0.60739 H 1.10555 -2.21765 0.2876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0753 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.5094 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0753 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5116 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.41 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5103 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.5078 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1064 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1129 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5479 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1041 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5406 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1043 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1066 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5464 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1071 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1075 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1071 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1075 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5464 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1043 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1066 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5406 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1071 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1041 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5479 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1064 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1129 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.7687 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 115.6678 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 118.3297 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 119.7686 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 115.8381 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 118.1801 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.6467 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 119.988 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 132.3457 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 106.6479 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 119.8238 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 132.5045 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 112.0927 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.9952 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 109.2677 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9051 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1182 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.3956 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.6028 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.0991 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 112.7283 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.5043 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.7446 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.965 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 109.7887 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.2268 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 112.1939 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.4205 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.71 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.3311 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 107.438 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 111.1187 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 111.6963 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 110.1912 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 110.3394 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 106.0892 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 111.1008 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 111.5609 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 107.5874 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.0891 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.1915 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 110.3395 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.7103 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 109.3311 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 112.194 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.4202 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 109.7888 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.2265 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.965 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 109.7445 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 112.7288 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.5039 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 109.099 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.6028 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 109.4208 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 111.9482 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 109.9825 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.1183 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 109.3956 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 105.9049 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 96.5958 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -93.5761 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -111.59 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 58.2381 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -25.8633 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -148.2265 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 94.3275 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 126.3754 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) 4.0122 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -113.4338 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -96.594 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) 93.5783 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 111.5894 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) -58.2384 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 148.1883 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -94.2675 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) 25.8355 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -4.0951 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 113.4491 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) -126.4479 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 7.3999 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -160.6051 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 175.4555 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) 7.4504 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) 24.3722 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -96.2352 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 145.5086 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) -142.3933 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 96.9993 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -21.2569 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 96.3005 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -145.5434 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -24.3915 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -96.9678 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) 21.1884 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 142.3403 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 152.8914 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -90.8483 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 30.3447 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 29.3623 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 145.6226 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -93.1844 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -86.6381 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 29.6222 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 150.8153 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 175.3705 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 59.033 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -62.3608 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 52.9034 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -63.4341 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 175.1721 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -63.3602 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -179.6977 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 58.9085 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 33.3594 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 154.551 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -88.6258 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 155.6729 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -83.1355 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 33.6877 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -87.9745 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 33.217 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 150.0402 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -155.6039 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 88.0438 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -33.2899 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 83.1334 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -33.2189 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -154.5526 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -33.6898 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -150.0421 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 88.6242 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -58.9087 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) -175.1717 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 62.3608 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 63.3607 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -52.9024 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -175.3698 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 179.6977 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 63.4346 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -59.0329 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -30.2641 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 93.1865 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -150.8133 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 90.9292 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -145.6202 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -29.6201 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -152.8111 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -29.3605 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 86.6397 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. 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 1.156639 -0.594425 -1.136346 2 6 0 -1.057781 -0.729097 -1.014914 3 6 0 -0.715791 0.581133 -0.659470 4 6 0 0.692791 0.637098 -0.630088 5 1 0 1.437333 -0.674519 -2.171241 6 1 0 -1.283002 -0.962652 -2.040062 7 6 0 -1.716559 -1.554482 0.066605 8 1 0 -2.435807 -2.285868 -0.348060 9 1 0 -0.950560 -2.153355 0.608024 10 6 0 -2.431576 -0.611676 1.064474 11 1 0 -3.276193 -1.143613 1.536455 12 1 0 -1.730580 -0.348386 1.879905 13 6 0 -2.937521 0.683653 0.401403 14 1 0 -3.509638 1.279834 1.133972 15 1 0 -3.643059 0.425575 -0.411118 16 6 0 -1.782150 1.534632 -0.174973 17 1 0 -2.152336 2.172187 -1.000964 18 1 0 -1.392286 2.227263 0.596334 19 6 0 1.661036 1.593549 0.018945 20 1 0 2.007660 2.359701 -0.701218 21 1 0 1.188133 2.147950 0.853002 22 6 0 2.860366 0.765383 0.535703 23 1 0 3.354907 1.302921 1.363887 24 1 0 3.613662 0.669987 -0.269298 25 6 0 2.438169 -0.640116 1.004598 26 1 0 1.688866 -0.539605 1.813356 27 1 0 3.305714 -1.162998 1.443986 28 6 0 1.839250 -1.496654 -0.137131 29 1 0 2.630407 -2.110758 -0.607388 30 1 0 1.105550 -2.217645 0.287595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221832 0.000000 3 C 2.261712 1.400000 0.000000 4 C 1.410000 2.253682 1.410000 0.000000 5 H 1.075273 2.750575 2.915143 2.156347 0.000000 6 H 2.627573 1.075268 2.147332 2.907058 2.738695 7 C 3.259458 1.511599 2.467706 3.330671 3.966021 8 H 4.048215 2.183389 3.357845 4.290850 4.574019 9 H 3.148552 2.161929 3.023091 3.467009 3.951367 10 C 4.209417 2.494986 2.709002 3.767313 5.044032 11 H 5.205331 3.406268 3.788469 4.859802 6.015346 12 H 4.182623 2.996260 2.888291 3.625461 5.153040 13 C 4.556347 2.745039 2.464152 3.774295 5.253806 14 H 5.517366 3.829506 3.392668 4.602763 6.262304 15 H 4.960187 2.895082 2.941900 4.346526 5.488044 16 C 3.754145 2.520849 1.510304 2.671709 4.385260 17 H 4.315297 3.100918 2.170653 3.254043 4.728531 18 H 4.178651 3.383501 2.178172 2.894872 4.907805 19 C 2.525142 3.722300 2.671056 1.507826 3.160869 20 H 3.104905 4.363027 3.253034 2.168248 3.419464 21 H 3.388085 4.100078 2.892648 2.174303 4.144210 22 C 2.747273 4.470991 3.775087 2.464530 3.380220 23 H 3.831901 5.409215 4.602775 3.392067 4.481572 24 H 2.896113 4.933129 4.347907 2.943253 3.187709 25 C 2.495606 4.038318 3.769355 2.711055 3.329986 26 H 2.997835 3.947035 3.626747 2.889155 3.994807 27 H 3.405864 5.027380 4.861998 3.790712 4.098698 28 C 1.509439 3.122889 3.334407 2.471897 2.230481 29 H 2.179691 3.959520 4.294884 3.362378 2.435538 30 H 2.159875 2.931264 3.470933 3.026891 2.921847 6 7 8 9 10 6 H 0.000000 7 C 2.230758 0.000000 8 H 2.437772 1.106431 0.000000 9 H 2.922439 1.112896 1.771331 0.000000 10 C 3.328746 1.547861 2.190477 2.185985 0.000000 11 H 4.098418 2.182139 2.358472 2.700024 1.104129 12 H 3.992968 2.177825 3.035623 2.341800 1.107088 13 C 3.377648 2.571398 3.103460 3.469772 1.540623 14 H 4.478967 3.519624 4.007962 4.314196 2.178269 15 H 3.185985 2.803613 2.968730 3.865111 2.172775 16 C 3.156602 3.099240 3.879877 3.860813 2.562152 17 H 3.415067 3.900983 4.514520 4.769006 3.477629 18 H 4.139817 3.832409 4.727491 4.402848 3.059224 19 C 4.409199 4.617415 5.654086 4.605077 4.765042 20 H 4.864051 5.457123 6.438201 5.552734 5.626150 21 H 4.914486 4.771128 5.851003 4.809911 4.556594 22 C 5.175729 5.152676 6.175809 4.800773 5.493682 23 H 6.183032 5.963846 7.024424 5.572631 6.102353 24 H 5.456962 5.785529 6.733451 5.438113 6.321907 25 C 4.818827 4.356336 5.319194 3.732378 4.870196 26 H 4.884649 3.959550 4.973337 3.320178 4.188563 27 H 5.764984 5.222419 6.118605 4.449214 5.776200 28 C 3.695235 3.562110 4.352409 2.961343 4.524046 29 H 4.322670 4.433940 5.075868 3.781847 5.537693 30 H 3.563450 2.907391 3.598600 2.081921 3.961557 11 12 13 14 15 11 H 0.000000 12 H 1.771797 0.000000 13 C 2.177600 2.169742 0.000000 14 H 2.467708 2.524394 1.104268 0.000000 15 H 2.527841 3.083079 1.106607 1.770554 0.000000 16 C 3.512000 2.787641 1.546369 2.182309 2.179164 17 H 4.323896 3.851048 2.190635 2.682632 2.370828 18 H 3.974385 2.897579 2.192825 2.381146 3.054017 19 C 5.845607 4.328665 4.703287 5.298827 5.448169 20 H 6.723057 5.288702 5.336640 5.913934 5.979601 21 H 5.588533 3.975564 4.401037 4.785564 5.282518 22 C 6.504085 4.911634 5.800018 6.418687 6.580766 23 H 7.070134 5.371710 6.395664 6.868433 7.272682 24 H 7.349829 5.849537 6.585440 7.285773 7.262221 25 C 5.761104 4.269630 5.569044 6.251348 6.334136 26 H 5.009322 3.425435 4.989331 5.549447 5.857413 27 H 6.582585 5.120339 6.593564 7.246555 7.365489 28 C 5.393819 4.258009 5.278380 6.159155 5.815990 29 H 6.357622 5.320788 6.310960 7.226936 6.769629 30 H 4.681118 3.751428 4.977641 5.852237 5.479425 16 17 18 19 20 16 C 0.000000 17 H 1.107147 0.000000 18 H 1.107541 1.769766 0.000000 19 C 3.449146 3.989592 3.171395 0.000000 20 H 3.914120 4.174994 3.641540 1.107146 0.000000 21 H 3.202417 3.820538 2.594365 1.107542 1.769763 22 C 4.759176 5.428409 4.497312 1.546380 2.190646 23 H 5.367600 6.056226 4.896875 2.182323 2.682632 24 H 5.465464 6.003222 5.313562 2.179174 2.370850 25 C 4.892035 5.744916 4.802179 2.562168 3.477650 26 H 4.505981 5.479876 4.316271 2.787657 3.851063 27 H 5.982023 6.847740 5.855219 3.512016 4.323916 28 C 4.722781 5.489933 4.984812 3.099270 3.901029 29 H 5.739905 6.432196 6.037336 3.879931 4.514601 30 H 4.757348 5.616478 5.108005 3.860821 4.769030 21 22 23 24 25 21 H 0.000000 22 C 2.192837 0.000000 23 H 2.381173 1.104267 0.000000 24 H 3.054034 1.106608 1.770552 0.000000 25 C 3.059229 1.540630 2.178277 2.172778 0.000000 26 H 2.897579 2.169747 2.524404 3.083083 1.107089 27 H 3.974392 2.177606 2.467710 2.527847 1.104129 28 C 3.832422 2.571419 3.519644 2.803630 1.547872 29 H 4.727524 3.103502 4.007996 2.968777 2.190489 30 H 4.402831 3.469783 4.314209 3.865123 2.185993 26 27 28 29 30 26 H 0.000000 27 H 1.771793 0.000000 28 C 2.177833 2.182149 0.000000 29 H 3.035626 2.358479 1.106433 0.000000 30 H 2.341799 2.700045 1.112895 1.771330 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.156639 -0.594425 -1.136346 2 6 0 -1.057781 -0.729097 -1.014914 3 6 0 -0.715791 0.581133 -0.659470 4 6 0 0.692791 0.637098 -0.630088 5 1 0 1.437333 -0.674519 -2.171241 6 1 0 -1.283002 -0.962652 -2.040062 7 6 0 -1.716559 -1.554482 0.066605 8 1 0 -2.435807 -2.285868 -0.348060 9 1 0 -0.950560 -2.153355 0.608024 10 6 0 -2.431576 -0.611676 1.064474 11 1 0 -3.276193 -1.143613 1.536455 12 1 0 -1.730580 -0.348386 1.879905 13 6 0 -2.937521 0.683653 0.401403 14 1 0 -3.509638 1.279834 1.133972 15 1 0 -3.643059 0.425575 -0.411118 16 6 0 -1.782150 1.534632 -0.174973 17 1 0 -2.152336 2.172187 -1.000964 18 1 0 -1.392286 2.227263 0.596334 19 6 0 1.661036 1.593549 0.018945 20 1 0 2.007660 2.359701 -0.701218 21 1 0 1.188133 2.147950 0.853002 22 6 0 2.860366 0.765383 0.535703 23 1 0 3.354907 1.302921 1.363887 24 1 0 3.613662 0.669987 -0.269298 25 6 0 2.438169 -0.640116 1.004598 26 1 0 1.688866 -0.539605 1.813356 27 1 0 3.305714 -1.162998 1.443986 28 6 0 1.839250 -1.496654 -0.137131 29 1 0 2.630407 -2.110758 -0.607388 30 1 0 1.105550 -2.217645 0.287595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6799940 0.6845384 0.5976407 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.185730690112 -1.123300731029 -2.147382795191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.998916667919 -1.377793684676 -1.917909571422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.352649083292 1.098182148714 -1.246217755845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.309185138590 1.203940516456 -1.190693822609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.716165468426 -1.274656486861 -4.103050921484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.424522703042 -1.819148646813 -3.855158537098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.243826761281 -2.937545216243 0.125865146090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.603008583536 -4.319664374378 -0.657738140803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -1.796298499238 -4.069251259067 1.148998779231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -4.595012967702 -1.155900000976 2.011564272586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -6.191107843524 -2.161115157813 2.903479102512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.270322478429 -0.658354084728 3.552505542852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -5.551110313206 1.291917116784 0.758541675928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -6.632254693450 2.418535995485 2.142896459370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -6.884383938001 0.804220453641 -0.776900491291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.367775447514 2.900034244251 -0.330651113640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.067325535457 4.104838629713 -1.891547891869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -2.631039182086 4.208917102419 1.126907880737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.138903123567 3.011370859240 0.035800798597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 3.793927639114 4.459188277190 -1.325110042441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 2.245246027265 4.059036969171 1.611940107813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.405308275222 1.446363794456 1.012331895574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.339855385965 2.462163345956 2.577372843212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 6.828831401704 1.266091397239 -0.508899531125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.607471416152 -1.209644349045 1.898415030654 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 3.191493966682 -1.019706003098 3.426746158434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 6.246893816462 -2.197748224500 2.728738016730 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 3.475678435944 -2.828266525429 -0.259140097320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 4.970748426359 -3.988754989757 -1.147797039392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 2.089186292762 -4.190741978820 0.543475724196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4627884708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.959554836970E-01 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. 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=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.44D-03 Max=6.04D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.01D-03 Max=1.14D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=2.79D-04 Max=7.07D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=1.01D-04 Max=1.99D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=2.35D-05 Max=3.16D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=3.85D-06 Max=7.91D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.07D-06 Max=1.82D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 90 RMS=2.24D-07 Max=2.78D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 28 RMS=3.73D-08 Max=4.47D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=7.51D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09428 -1.05887 -0.98187 -0.95623 -0.92965 Alpha occ. eigenvalues -- -0.87774 -0.80829 -0.78583 -0.74803 -0.72594 Alpha occ. eigenvalues -- -0.65752 -0.60529 -0.59994 -0.59797 -0.57588 Alpha occ. eigenvalues -- -0.55476 -0.52143 -0.51943 -0.50647 -0.49071 Alpha occ. eigenvalues -- -0.47963 -0.46364 -0.46244 -0.45258 -0.44006 Alpha occ. eigenvalues -- -0.43777 -0.43212 -0.42764 -0.41351 -0.40315 Alpha occ. eigenvalues -- -0.39677 -0.31564 -0.27707 Alpha virt. eigenvalues -- 0.01331 0.05069 0.15277 0.15363 0.15694 Alpha virt. eigenvalues -- 0.15846 0.16167 0.16370 0.17517 0.17958 Alpha virt. eigenvalues -- 0.18205 0.18212 0.20502 0.20798 0.21035 Alpha virt. eigenvalues -- 0.21331 0.21442 0.21569 0.22500 0.22559 Alpha virt. eigenvalues -- 0.22822 0.23012 0.23129 0.23627 0.23869 Alpha virt. eigenvalues -- 0.24154 0.24202 0.24235 0.24326 0.24451 Alpha virt. eigenvalues -- 0.24537 0.25028 0.25230 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09428 -1.05887 -0.98187 -0.95623 -0.92965 1 1 C 1S 0.29543 0.19290 0.22404 -0.14460 0.14071 2 1PX -0.03374 0.05620 -0.11047 -0.03976 0.05766 3 1PY 0.06373 0.02151 0.09261 0.11144 -0.09190 4 1PZ 0.07686 0.06731 -0.01181 -0.03575 0.04011 5 2 C 1S 0.30848 -0.18299 0.22892 -0.15386 -0.13848 6 1PX 0.02476 0.06464 0.10241 0.03229 0.05166 7 1PY 0.07805 -0.02288 0.10549 0.11026 0.08701 8 1PZ 0.06706 -0.06193 -0.02621 -0.04442 -0.05253 9 3 C 1S 0.36292 -0.15094 0.31006 0.17607 0.07403 10 1PX 0.03478 0.12666 0.14633 -0.00211 -0.07454 11 1PY -0.07717 0.01977 -0.10025 0.14104 0.08781 12 1PZ 0.00913 -0.02080 -0.06286 0.03807 0.01959 13 4 C 1S 0.35698 0.16232 0.30264 0.18012 -0.08418 14 1PX -0.03303 0.12504 -0.14054 -0.00817 -0.06250 15 1PY -0.07699 -0.01540 -0.10544 0.13462 -0.08893 16 1PZ 0.00259 0.02174 -0.07616 0.04824 -0.03963 17 5 H 1S 0.10086 0.06722 0.09225 -0.06094 0.05909 18 6 H 1S 0.10744 -0.06282 0.09682 -0.06735 -0.05577 19 7 C 1S 0.23072 -0.24406 -0.08999 -0.32876 -0.34016 20 1PX 0.01685 0.02310 0.07367 -0.00968 0.00999 21 1PY 0.07350 -0.07307 -0.00543 0.00429 0.00004 22 1PZ -0.01118 -0.00957 -0.07736 -0.00095 -0.00745 23 8 H 1S 0.08151 -0.09517 -0.04835 -0.14746 -0.15699 24 9 H 1S 0.09584 -0.08254 -0.03347 -0.16060 -0.14435 25 10 C 1S 0.21241 -0.29422 -0.28516 -0.14613 -0.15930 26 1PX 0.02663 -0.01186 0.03233 -0.04171 -0.04919 27 1PY 0.01669 -0.03030 -0.03739 0.10738 0.12520 28 1PZ -0.05566 0.06230 0.01387 0.02320 0.02155 29 11 H 1S 0.07480 -0.11259 -0.13152 -0.07201 -0.08002 30 12 H 1S 0.09141 -0.12037 -0.11816 -0.05633 -0.06302 31 13 C 1S 0.20074 -0.29980 -0.29450 0.15963 0.20659 32 1PX 0.05718 -0.06070 -0.00689 0.03787 0.02978 33 1PY -0.02634 0.03279 0.03240 0.09958 0.11220 34 1PZ -0.01001 0.00519 -0.03122 -0.03857 -0.04252 35 14 H 1S 0.07043 -0.11379 -0.13490 0.07777 0.10315 36 15 H 1S 0.08395 -0.12617 -0.12346 0.06131 0.08460 37 16 C 1S 0.20929 -0.24424 -0.09456 0.33664 0.32686 38 1PX 0.01945 0.03129 0.10320 0.01098 -0.04107 39 1PY -0.07432 0.07228 -0.00088 -0.00086 0.00126 40 1PZ -0.00091 -0.01380 -0.05695 0.00012 0.00732 41 17 H 1S 0.07524 -0.09200 -0.03846 0.15079 0.15304 42 18 H 1S 0.08112 -0.08779 -0.04469 0.15812 0.14050 43 19 C 1S 0.20619 0.24977 -0.10543 0.33536 -0.32818 44 1PX -0.01460 0.03586 -0.10150 -0.01264 -0.03489 45 1PY -0.07300 -0.07268 -0.00054 -0.00089 -0.00331 46 1PZ -0.01070 0.00518 -0.05999 -0.00345 -0.00802 47 20 H 1S 0.07398 0.09408 -0.04376 0.15118 -0.15292 48 21 H 1S 0.08059 0.08976 -0.04869 0.15662 -0.14194 49 22 C 1S 0.19541 0.30326 -0.30057 0.15303 -0.19455 50 1PX -0.05340 -0.05879 0.00686 -0.04415 0.03873 51 1PY -0.02790 -0.03619 0.03388 0.10106 -0.11641 52 1PZ -0.01537 -0.01277 -0.02495 -0.02852 0.03039 53 23 H 1S 0.06865 0.11500 -0.13746 0.07448 -0.09740 54 24 H 1S 0.08150 0.12765 -0.12620 0.05892 -0.07887 55 25 C 1S 0.20641 0.29588 -0.28144 -0.15130 0.16970 56 1PX -0.02566 -0.01242 -0.03064 0.03170 -0.03552 57 1PY 0.02125 0.03789 -0.04446 0.10415 -0.12244 58 1PZ -0.05239 -0.05937 0.00719 0.03729 -0.04014 59 26 H 1S 0.08953 0.12096 -0.11647 -0.05981 0.06622 60 27 H 1S 0.07255 0.11297 -0.12955 -0.07421 0.08522 61 28 C 1S 0.22356 0.24746 -0.08210 -0.32474 0.34402 62 1PX -0.02270 0.01527 -0.07105 0.00880 0.01178 63 1PY 0.07053 0.07385 -0.00221 0.00457 0.00049 64 1PZ -0.00146 0.01842 -0.07922 -0.00365 0.00795 65 29 H 1S 0.07850 0.09634 -0.04515 -0.14492 0.15942 66 30 H 1S 0.09413 0.08417 -0.02832 -0.16006 0.14475 6 7 8 9 10 O O O O O Eigenvalues -- -0.87774 -0.80829 -0.78583 -0.74803 -0.72594 1 1 C 1S 0.31666 -0.01952 0.25093 0.26970 -0.06664 2 1PX 0.05138 0.10692 0.03756 0.03584 0.05142 3 1PY 0.04864 -0.13823 -0.06982 0.05854 -0.19810 4 1PZ 0.01473 0.04248 -0.08199 -0.07412 0.00334 5 2 C 1S -0.30865 -0.02163 0.25883 -0.25731 0.06396 6 1PX 0.05700 -0.09470 -0.03384 0.03171 0.03479 7 1PY -0.04557 -0.14526 -0.07865 -0.04432 0.19630 8 1PZ -0.01090 0.05886 -0.08474 0.06768 -0.02467 9 3 C 1S -0.21952 -0.09364 -0.19913 -0.02723 0.21237 10 1PX 0.14785 -0.12760 -0.13090 -0.00302 -0.12676 11 1PY 0.05272 0.13806 -0.16165 0.16509 -0.04139 12 1PZ 0.01837 0.07013 -0.08217 0.05643 -0.01376 13 4 C 1S 0.22484 -0.08863 -0.20284 0.02735 -0.21680 14 1PX 0.14842 0.11629 0.14422 0.01480 -0.12571 15 1PY -0.03911 0.14078 -0.13933 -0.15084 0.03302 16 1PZ -0.02419 0.08498 -0.08339 -0.09515 0.01978 17 5 H 1S 0.14720 -0.00721 0.17438 0.17304 -0.01605 18 6 H 1S -0.14047 -0.00906 0.18447 -0.15758 0.01387 19 7 C 1S -0.09806 0.26835 -0.01553 0.14593 -0.23163 20 1PX -0.08039 0.03872 0.06018 -0.04479 -0.01648 21 1PY -0.00883 -0.09562 0.00793 -0.08798 0.15534 22 1PZ 0.12939 -0.04356 -0.17831 0.14067 0.09008 23 8 H 1S -0.03885 0.15131 0.00652 0.08617 -0.18193 24 9 H 1S -0.03388 0.15946 -0.03782 0.11013 -0.12968 25 10 C 1S 0.28610 -0.19378 -0.22403 0.07770 0.24008 26 1PX -0.07578 0.09313 -0.04734 0.08566 0.01584 27 1PY 0.04760 -0.10585 0.09968 -0.14504 0.01666 28 1PZ 0.05580 -0.06540 -0.08875 0.04644 0.12450 29 11 H 1S 0.16247 -0.11552 -0.13086 0.05025 0.12976 30 12 H 1S 0.13042 -0.09347 -0.14468 0.06841 0.17059 31 13 C 1S 0.21168 -0.15571 0.23736 -0.22417 -0.18330 32 1PX -0.06336 0.07944 -0.07728 0.11967 0.10735 33 1PY -0.07646 0.11595 0.07838 0.04945 -0.13229 34 1PZ 0.09395 -0.09333 -0.06061 -0.01459 0.06995 35 14 H 1S 0.12598 -0.09383 0.13211 -0.12896 -0.13321 36 15 H 1S 0.08806 -0.07380 0.15207 -0.14729 -0.13849 37 16 C 1S -0.15474 0.27701 -0.03571 0.26014 -0.02348 38 1PX -0.07970 0.02880 -0.18563 0.07750 0.15510 39 1PY 0.01735 0.08842 -0.01871 0.12431 -0.08483 40 1PZ 0.07087 -0.02129 0.02314 -0.01817 -0.05350 41 17 H 1S -0.07744 0.15666 0.00387 0.15341 -0.04775 42 18 H 1S -0.04983 0.15614 -0.05321 0.16782 -0.03181 43 19 C 1S 0.14773 0.27534 -0.02376 -0.25918 0.03170 44 1PX -0.07860 -0.03849 0.18674 0.09124 0.14162 45 1PY -0.01467 0.08828 -0.00446 -0.11741 0.09284 46 1PZ -0.07828 -0.01560 0.03274 0.00009 0.07236 47 20 H 1S 0.07412 0.15700 0.00941 -0.14886 0.05206 48 21 H 1S 0.04650 0.15389 -0.04579 -0.17067 0.03864 49 22 C 1S -0.21810 -0.16287 0.23590 0.22755 0.17243 50 1PX -0.06522 -0.08596 0.06918 0.12578 0.09210 51 1PY 0.07902 0.11755 0.09839 -0.03970 0.14721 52 1PZ -0.08548 -0.08139 -0.04841 0.01021 -0.04703 53 23 H 1S -0.12942 -0.09815 0.13167 0.13038 0.12641 54 24 H 1S -0.09074 -0.07715 0.15031 0.15177 0.13067 55 25 C 1S -0.28025 -0.18856 -0.23331 -0.08187 -0.23400 56 1PX -0.06969 -0.08256 0.03857 0.07750 0.01900 57 1PY -0.04910 -0.10641 0.11235 0.15463 -0.00373 58 1PZ -0.06521 -0.08126 -0.07432 -0.02719 -0.12238 59 26 H 1S -0.12822 -0.09028 -0.14796 -0.07292 -0.16622 60 27 H 1S -0.15899 -0.11238 -0.13670 -0.05148 -0.12631 61 28 C 1S 0.10557 0.26880 -0.01147 -0.14063 0.23333 62 1PX -0.07395 -0.02779 -0.05939 -0.04150 0.00133 63 1PY 0.01967 -0.09047 0.02198 0.10028 -0.14104 64 1PZ -0.13086 -0.05368 -0.17763 -0.13518 -0.10757 65 29 H 1S 0.04312 0.15086 0.00730 -0.07965 0.18215 66 30 H 1S 0.03543 0.16056 -0.03072 -0.11095 0.12757 11 12 13 14 15 O O O O O Eigenvalues -- -0.65752 -0.60529 -0.59994 -0.59797 -0.57588 1 1 C 1S 0.20244 -0.00661 -0.12115 0.15283 -0.01180 2 1PX 0.05286 -0.02205 -0.15267 -0.07191 0.02433 3 1PY 0.00133 0.00696 0.02924 -0.15665 0.06031 4 1PZ -0.17880 0.28081 0.12159 -0.18559 -0.17243 5 2 C 1S 0.20177 0.03766 0.16417 -0.08844 0.02826 6 1PX -0.05760 0.01672 0.06846 0.15459 0.00840 7 1PY -0.02659 0.00072 -0.18412 0.03147 -0.06203 8 1PZ -0.18646 0.22906 -0.24151 0.11128 0.15661 9 3 C 1S -0.15871 -0.08388 -0.15219 0.05724 -0.03931 10 1PX -0.22223 -0.10234 0.23377 0.09020 0.04506 11 1PY -0.04247 -0.15455 -0.02271 -0.04160 -0.05045 12 1PZ -0.07478 0.15325 -0.06285 0.02760 0.07288 13 4 C 1S -0.15724 -0.03392 0.09263 -0.14947 0.04052 14 1PX 0.22734 0.14229 -0.06775 -0.22354 0.01883 15 1PY -0.01972 -0.15110 -0.01971 -0.07376 0.07763 16 1PZ -0.06441 0.15786 0.00591 -0.03853 -0.05416 17 5 H 1S 0.21966 -0.18701 -0.16568 0.19271 0.10662 18 6 H 1S 0.22589 -0.12974 0.25336 -0.13955 -0.07654 19 7 C 1S -0.14360 -0.02262 -0.06469 0.04125 0.04119 20 1PX -0.02827 0.21642 0.11395 0.13683 0.23509 21 1PY 0.13461 0.18017 -0.13480 -0.09228 0.08912 22 1PZ -0.03778 0.02603 -0.05954 0.10916 0.00533 23 8 H 1S -0.10223 -0.19236 -0.00376 -0.02655 -0.12756 24 9 H 1S -0.14321 0.03649 0.06152 0.15834 0.09004 25 10 C 1S 0.16810 -0.00912 0.04548 -0.05935 -0.03611 26 1PX 0.02239 0.22767 -0.05083 0.06757 0.25201 27 1PY -0.00160 0.14881 0.01106 0.02509 0.19413 28 1PZ 0.12695 0.00506 0.30060 0.04189 0.03971 29 11 H 1S 0.10276 -0.16915 0.13158 -0.05985 -0.20452 30 12 H 1S 0.14382 0.11813 0.15131 0.02794 0.14224 31 13 C 1S -0.17141 0.00178 -0.04512 0.05623 0.04708 32 1PX 0.14751 0.19326 -0.06538 -0.03966 0.15875 33 1PY -0.03147 0.05212 0.18973 0.09082 0.11644 34 1PZ 0.03809 0.05402 0.25093 0.06589 0.17752 35 14 H 1S -0.12373 -0.02380 0.18351 0.10352 0.09126 36 15 H 1S -0.14975 -0.11861 -0.14230 -0.00575 -0.15555 37 16 C 1S 0.12995 0.01448 0.06301 -0.04074 -0.02509 38 1PX 0.00283 -0.04733 -0.04857 -0.00059 -0.00871 39 1PY 0.08747 -0.08926 0.34372 -0.00358 -0.05502 40 1PZ -0.02306 0.16278 0.15720 0.09021 0.25399 41 17 H 1S 0.10284 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1S 0.27422 0.01163 -0.25696 0.14738 0.08846 10 1PX -0.21522 0.06077 -0.19337 -0.10765 0.20208 11 1PY -0.11035 0.05078 0.11095 -0.06095 0.01970 12 1PZ 0.02343 -0.01350 0.06478 -0.03703 0.04446 13 4 C 1S 0.28460 -0.05936 0.25875 0.11283 -0.08268 14 1PX 0.23181 0.01381 -0.17674 0.12012 0.21204 15 1PY -0.14264 0.05391 -0.10201 -0.03429 -0.00712 16 1PZ 0.00089 0.00985 -0.09130 -0.02290 -0.03738 17 5 H 1S -0.01482 -0.06294 0.04304 0.05807 0.00267 18 6 H 1S 0.00806 -0.07608 -0.03926 0.05888 0.02287 19 7 C 1S 0.08309 -0.18188 -0.07141 0.05311 0.05447 20 1PX -0.08361 -0.20985 0.02853 0.02125 -0.14914 21 1PY 0.09506 0.02365 0.01844 0.07134 -0.10825 22 1PZ -0.07757 -0.03090 -0.03580 0.05224 -0.08770 23 8 H 1S -0.09064 -0.00890 0.06739 0.03325 -0.21714 24 9 H 1S 0.07233 0.26184 0.05041 -0.03976 0.06017 25 10 C 1S -0.04628 -0.07068 0.05395 -0.09808 0.01224 26 1PX 0.05203 0.35471 -0.06573 -0.08316 0.19430 27 1PY 0.00210 0.19605 -0.10118 0.02858 0.07534 28 1PZ 0.11357 -0.00695 -0.01392 0.00851 0.02378 29 11 H 1S 0.03743 0.38497 -0.12387 0.01402 0.15523 30 12 H 1S -0.08491 -0.22726 0.03958 0.10524 -0.16092 31 13 C 1S 0.06369 -0.12163 0.04148 -0.04052 0.01646 32 1PX 0.10990 -0.02546 0.01591 0.05720 -0.05338 33 1PY -0.02123 -0.10855 0.07812 -0.15453 0.04892 34 1PZ 0.02022 -0.07658 0.15046 -0.28946 0.15440 35 14 H 1S -0.00501 0.16960 -0.14935 0.30285 -0.15377 36 15 H 1S 0.03358 -0.01664 0.11138 -0.18465 0.08144 37 16 C 1S -0.13549 -0.03550 0.12499 -0.10385 0.02792 38 1PX -0.14953 -0.04912 -0.00967 0.08582 -0.13379 39 1PY 0.17551 -0.09931 0.13557 0.06102 -0.06718 40 1PZ -0.15207 0.07480 -0.10075 0.29896 -0.24216 41 17 H 1S -0.16461 0.10979 -0.22711 0.27848 -0.19711 42 18 H 1S 0.16259 0.04221 -0.08990 -0.18816 0.23046 43 19 C 1S -0.14202 -0.00650 -0.15427 -0.07577 -0.02896 44 1PX 0.12243 0.03673 -0.00998 -0.08791 -0.15460 45 1PY 0.18393 -0.05195 -0.17944 0.04326 0.03394 46 1PZ -0.11503 0.03680 0.14704 0.24613 0.24305 47 20 H 1S -0.13625 0.04639 0.30818 0.20444 0.19409 48 21 H 1S 0.16440 0.01211 0.07234 -0.17411 -0.23601 49 22 C 1S 0.05932 -0.09189 -0.08343 -0.02039 -0.00062 50 1PX -0.11697 0.01749 0.02747 -0.03465 -0.04123 51 1PY -0.02200 -0.05748 -0.10421 -0.10012 -0.03068 52 1PZ 0.03411 -0.02970 -0.23878 -0.26529 -0.17675 53 23 H 1S -0.02036 0.10032 0.25481 0.25244 0.15244 54 24 H 1S 0.06000 0.02232 -0.14789 -0.16418 -0.10310 55 25 C 1S -0.05259 -0.04212 -0.08869 -0.07446 -0.01205 56 1PX -0.05637 -0.27918 -0.15133 0.10601 0.23393 57 1PY -0.01169 0.11338 0.13535 0.00632 -0.06391 58 1PZ 0.11780 -0.00969 0.02072 0.01847 -0.01685 59 26 H 1S -0.08805 -0.17383 -0.07446 0.10860 0.18161 60 27 H 1S 0.04278 0.28215 0.22108 -0.03226 -0.18412 61 28 C 1S 0.09981 -0.17545 0.00007 0.04957 -0.00167 62 1PX 0.08941 0.14391 0.06955 -0.05210 -0.18079 63 1PY 0.13479 0.04327 0.02131 0.06062 0.06613 64 1PZ -0.07740 -0.01432 0.04326 0.05693 0.09375 65 29 H 1S -0.10723 0.03336 -0.02573 0.05091 0.19026 66 30 H 1S 0.09158 0.21385 0.03329 -0.05247 -0.11319 56 57 58 59 60 V V V V V Eigenvalues -- 0.23129 0.23627 0.23869 0.24154 0.24202 1 1 C 1S 0.22138 -0.04703 0.05672 -0.15497 -0.02172 2 1PX -0.06095 0.01585 0.06486 -0.06147 0.01000 3 1PY 0.06872 -0.08007 -0.04562 0.00773 -0.02958 4 1PZ -0.00490 0.08089 -0.12654 0.21147 0.04921 5 2 C 1S -0.19641 -0.06988 0.08108 -0.22274 -0.02161 6 1PX -0.06651 -0.03248 -0.05868 0.07892 0.00410 7 1PY -0.09476 -0.10365 -0.07002 0.06947 -0.00313 8 1PZ -0.01160 0.08754 -0.14373 0.30601 -0.00504 9 3 C 1S 0.18717 0.07090 0.02150 -0.04495 -0.03494 10 1PX 0.13093 -0.01262 0.02128 0.00777 -0.04877 11 1PY -0.17721 -0.04335 -0.06051 -0.03059 -0.04177 12 1PZ -0.02401 -0.02817 0.00197 -0.05107 -0.00984 13 4 C 1S -0.17249 0.01992 0.01491 -0.01469 0.03991 14 1PX 0.12415 0.05306 -0.00715 -0.04304 -0.05555 15 1PY 0.18421 -0.01341 -0.06941 -0.03400 -0.00379 16 1PZ 0.04847 -0.02603 -0.02115 -0.04182 -0.01538 17 5 H 1S -0.15624 0.08538 -0.16650 0.29786 0.04709 18 6 H 1S 0.10808 0.08690 -0.20484 0.43662 0.01539 19 7 C 1S 0.07211 -0.37441 -0.09905 0.02760 0.05481 20 1PX 0.18036 0.07975 0.04317 -0.06415 -0.01458 21 1PY -0.00076 0.23160 0.06162 -0.04702 0.00369 22 1PZ 0.05330 0.02655 0.00320 -0.05924 0.02495 23 8 H 1S 0.07754 0.40980 0.12670 -0.10568 -0.03358 24 9 H 1S -0.20098 0.24329 0.06408 0.01761 -0.05155 25 10 C 1S 0.07861 0.02764 0.20708 -0.05560 -0.26178 26 1PX -0.15732 -0.08739 0.02399 -0.00995 0.06995 27 1PY -0.08835 -0.12193 -0.01386 0.02541 -0.02270 28 1PZ 0.01349 -0.06982 0.14099 -0.06997 -0.09916 29 11 H 1S -0.19739 -0.11316 -0.16729 0.05566 0.23279 30 12 H 1S 0.05627 0.08851 -0.22652 0.07635 0.20294 31 13 C 1S 0.07456 -0.03671 -0.05858 -0.23662 0.38413 32 1PX -0.00503 0.07306 -0.02158 0.12166 -0.21164 33 1PY 0.10646 0.05221 -0.05755 -0.05220 -0.00730 34 1PZ 0.07335 0.09416 -0.06613 0.07122 -0.00596 35 14 H 1S -0.14697 -0.02699 0.10305 0.17690 -0.31167 36 15 H 1S 0.02130 0.12758 -0.01747 0.24791 -0.35756 37 16 C 1S -0.09590 -0.09816 0.28941 0.18385 0.05436 38 1PX 0.00280 -0.01918 0.00624 -0.03448 0.08367 39 1PY -0.09421 -0.05120 0.19207 0.06125 0.08308 40 1PZ -0.12627 -0.03334 0.01789 -0.01918 0.00185 41 17 H 1S 0.02223 0.05594 -0.25562 -0.16921 -0.03487 42 18 H 1S 0.20521 0.11379 -0.27888 -0.12078 -0.09230 43 19 C 1S 0.08539 -0.05730 0.29023 0.21073 0.07555 44 1PX -0.00824 0.00423 -0.03148 0.01274 0.06628 45 1PY 0.07116 -0.01265 0.18391 0.08985 0.01188 46 1PZ 0.16656 -0.00702 0.04447 -0.00261 -0.00980 47 20 H 1S 0.00476 0.03647 -0.24881 -0.18609 -0.08402 48 21 H 1S -0.21582 0.04299 -0.28291 -0.15660 -0.02404 49 22 C 1S -0.09503 -0.02325 -0.04604 -0.14181 -0.29620 50 1PX 0.00887 -0.06396 0.03128 -0.04858 -0.15607 51 1PY -0.11387 0.02308 -0.04873 -0.06242 -0.03796 52 1PZ -0.12647 0.07420 -0.06404 0.03004 0.02585 53 23 H 1S 0.19383 -0.02122 0.08942 0.11220 0.23398 54 24 H 1S -0.03803 0.09569 -0.02314 0.13407 0.28781 55 25 C 1S -0.07807 0.00957 0.16037 -0.02251 0.13792 56 1PX -0.20592 0.09758 -0.01820 -0.02542 0.04107 57 1PY 0.10686 -0.09368 -0.02856 0.02247 0.00178 58 1PZ 0.01100 -0.08152 0.10822 -0.02580 0.03154 59 26 H 1S -0.09907 0.10049 -0.17358 0.01214 -0.09230 60 27 H 1S 0.23442 -0.09519 -0.13468 0.04438 -0.12804 61 28 C 1S -0.06202 -0.31989 -0.07560 0.01036 -0.11887 62 1PX 0.21765 -0.10722 -0.05802 0.06620 -0.00724 63 1PY 0.01039 0.18191 0.04563 -0.02144 0.04645 64 1PZ -0.04209 0.05957 0.01949 -0.05444 -0.00883 65 29 H 1S -0.11276 0.37191 0.11695 -0.08218 0.09264 66 30 H 1S 0.21269 0.17784 0.02932 0.03182 0.10298 61 62 63 64 65 V V V V V Eigenvalues -- 0.24235 0.24326 0.24451 0.24537 0.25028 1 1 C 1S 0.01754 -0.13741 -0.12234 0.15695 -0.11143 2 1PX -0.02240 -0.07985 -0.06622 0.06851 -0.10622 3 1PY 0.03446 0.01129 0.07289 -0.03482 0.04464 4 1PZ 0.03066 0.24564 0.08787 -0.18880 0.27922 5 2 C 1S 0.04346 0.02111 0.17444 0.09346 0.06451 6 1PX 0.00827 -0.04098 -0.06361 -0.03918 -0.08403 7 1PY 0.04513 -0.04163 -0.08731 -0.03176 -0.08953 8 1PZ -0.06150 -0.10946 -0.17199 -0.16018 -0.22589 9 3 C 1S -0.01478 0.06087 0.05751 0.01181 0.13925 10 1PX -0.00219 0.06385 0.03960 0.01499 0.16085 11 1PY 0.04048 -0.05823 0.05111 -0.01445 -0.08495 12 1PZ 0.02586 0.01664 0.05054 0.01151 0.02579 13 4 C 1S -0.00948 -0.06185 -0.05673 0.01304 -0.13314 14 1PX -0.00306 0.05982 0.04018 0.00351 0.15919 15 1PY 0.06801 0.02893 -0.03206 0.02230 0.08524 16 1PZ 0.02687 -0.04112 -0.03402 0.03173 -0.02103 17 5 H 1S 0.01770 0.32295 0.19111 -0.28356 0.32737 18 6 H 1S -0.07049 -0.12278 -0.29878 -0.20356 -0.25557 19 7 C 1S 0.10779 -0.00895 -0.21965 0.12158 0.12095 20 1PX 0.02778 0.01553 0.00530 0.05627 0.07774 21 1PY -0.08354 0.00205 0.15789 -0.03003 -0.01847 22 1PZ -0.02118 -0.03973 0.05387 0.10807 0.10423 23 8 H 1S -0.09342 0.01143 0.22995 -0.02786 -0.00822 24 9 H 1S -0.09836 0.01403 0.20046 -0.16518 -0.18258 25 10 C 1S 0.24231 0.22863 -0.12139 -0.20461 -0.13797 26 1PX -0.04207 0.06947 -0.03382 -0.07083 -0.04473 27 1PY 0.03426 -0.01278 -0.03518 0.05109 0.03756 28 1PZ 0.13937 0.18453 -0.11073 -0.13454 -0.07222 29 11 H 1S -0.20270 -0.15221 0.06477 0.13491 0.08658 30 12 H 1S -0.22264 -0.28961 0.15952 0.23325 0.14623 31 13 C 1S -0.17626 0.14502 -0.03077 -0.18814 -0.09557 32 1PX 0.08952 -0.13199 0.06266 0.12010 0.04046 33 1PY 0.02798 0.00567 0.01248 -0.05672 -0.05912 34 1PZ -0.05772 -0.09967 0.07922 0.07031 0.03892 35 14 H 1S 0.16332 -0.07795 -0.01222 0.14093 0.07458 36 15 H 1S 0.12934 -0.21125 0.09501 0.20971 0.09354 37 16 C 1S -0.10479 0.08778 -0.11802 0.12420 0.18880 38 1PX -0.01884 0.04742 -0.06610 -0.05743 -0.04391 39 1PY -0.08633 0.06473 -0.06169 0.06489 0.09041 40 1PZ 0.02655 0.02179 -0.06199 -0.02534 -0.03626 41 17 H 1S 0.10989 -0.05018 0.04062 -0.13913 -0.18367 42 18 H 1S 0.08825 -0.10707 0.16127 -0.08484 -0.13184 43 19 C 1S -0.16397 0.00108 0.14342 -0.00168 -0.17407 44 1PX 0.09245 0.02350 -0.01904 0.07101 -0.04708 45 1PY -0.13612 -0.00152 0.05772 0.01713 -0.08674 46 1PZ -0.02067 -0.02635 0.04703 -0.04391 0.02584 47 20 H 1S 0.12688 -0.02294 -0.09021 -0.05375 0.17334 48 21 H 1S 0.18981 0.02527 -0.15558 0.04265 0.11545 49 22 C 1S -0.37566 -0.04234 -0.14541 -0.12945 0.11577 50 1PX -0.23685 -0.07017 -0.04831 -0.12218 0.05131 51 1PY 0.01053 -0.04605 -0.03957 -0.05470 0.06890 52 1PZ 0.01657 0.11135 -0.03739 0.09657 -0.03270 53 23 H 1S 0.29040 -0.01024 0.14392 0.07156 -0.08877 54 24 H 1S 0.37619 0.12224 0.09782 0.19543 -0.11523 55 25 C 1S 0.20081 -0.34084 0.01360 -0.27886 0.15855 56 1PX 0.09898 0.03639 0.01366 0.08246 -0.05503 57 1PY 0.02175 0.03572 0.07570 0.04384 -0.06325 58 1PZ 0.06085 -0.23709 0.04374 -0.19314 0.07580 59 26 H 1S -0.11498 0.37692 -0.02762 0.32733 -0.16980 60 27 H 1S -0.20296 0.26244 0.00398 0.17855 -0.10001 61 28 C 1S -0.01141 -0.00192 0.32812 -0.04754 -0.15030 62 1PX -0.01440 0.05319 0.00263 -0.05210 0.09092 63 1PY -0.02155 0.00615 -0.19597 0.06048 0.05527 64 1PZ -0.02175 0.01835 -0.03325 0.12594 -0.11559 65 29 H 1S -0.00071 -0.03574 -0.29647 0.12370 0.01934 66 30 H 1S 0.01281 0.01645 -0.30233 0.00151 0.21931 66 V Eigenvalues -- 0.25230 1 1 C 1S 0.17431 2 1PX -0.05801 3 1PY 0.13340 4 1PZ -0.09673 5 2 C 1S -0.18045 6 1PX -0.04749 7 1PY -0.12624 8 1PZ 0.12437 9 3 C 1S 0.12619 10 1PX 0.12507 11 1PY -0.19920 12 1PZ -0.10349 13 4 C 1S -0.12280 14 1PX 0.10741 15 1PY 0.19730 16 1PZ 0.12462 17 5 H 1S -0.17271 18 6 H 1S 0.18570 19 7 C 1S -0.18806 20 1PX -0.03898 21 1PY 0.10916 22 1PZ -0.04296 23 8 H 1S 0.12202 24 9 H 1S 0.20904 25 10 C 1S -0.00483 26 1PX 0.05068 27 1PY -0.03595 28 1PZ -0.01174 29 11 H 1S 0.01912 30 12 H 1S -0.01008 31 13 C 1S 0.03000 32 1PX -0.06325 33 1PY -0.04749 34 1PZ 0.01931 35 14 H 1S -0.02387 36 15 H 1S -0.04335 37 16 C 1S 0.27729 38 1PX 0.04100 39 1PY 0.12254 40 1PZ 0.01074 41 17 H 1S -0.19440 42 18 H 1S -0.24536 43 19 C 1S -0.27451 44 1PX 0.05034 45 1PY -0.11388 46 1PZ -0.02017 47 20 H 1S 0.19265 48 21 H 1S 0.24021 49 22 C 1S -0.03347 50 1PX -0.06555 51 1PY 0.04574 52 1PZ -0.02116 53 23 H 1S 0.02856 54 24 H 1S 0.04283 55 25 C 1S 0.01814 56 1PX 0.04322 57 1PY 0.04056 58 1PZ 0.02741 59 26 H 1S -0.00643 60 27 H 1S -0.02560 61 28 C 1S 0.20170 62 1PX -0.02640 63 1PY -0.13205 64 1PZ 0.02209 65 29 H 1S -0.14161 66 30 H 1S -0.22089 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12727 2 1PX -0.01821 0.98478 3 1PY -0.03198 0.02244 1.00039 4 1PZ -0.05702 -0.02628 0.01445 1.03960 5 2 C 1S 0.03137 -0.19180 -0.09827 -0.00655 1.12334 6 1PX 0.20325 -0.76880 -0.35772 -0.02356 0.01343 7 1PY -0.08090 0.27644 0.11195 -0.00612 -0.03630 8 1PZ 0.00334 -0.01613 -0.01886 0.00355 -0.04814 9 3 C 1S -0.02216 0.01690 -0.00807 -0.00508 0.27058 10 1PX -0.00539 -0.01817 -0.01391 -0.00804 -0.15183 11 1PY -0.00602 0.00289 -0.02304 0.00514 -0.43987 12 1PZ 0.01093 0.03126 0.01854 -0.02602 -0.13721 13 4 C 1S 0.26536 -0.06982 0.46587 0.17713 -0.02073 14 1PX 0.19193 0.00015 0.25562 0.10394 0.00278 15 1PY -0.40968 0.18008 -0.45594 -0.25776 -0.01171 16 1PZ -0.17250 0.11476 -0.25527 0.06203 0.02005 17 5 H 1S 0.57589 0.21256 -0.07041 -0.76120 -0.00370 18 6 H 1S -0.00155 0.02274 0.01912 -0.00412 0.56904 19 7 C 1S -0.00391 0.01992 0.01135 0.00068 0.22987 20 1PX -0.01886 0.06758 0.03297 0.00398 0.22493 21 1PY 0.00414 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.260086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868432 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.243708 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865706 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245461 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877821 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868573 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259992 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862079 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.266659 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861695 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861522 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.242525 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878107 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868826 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.246358 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866271 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879381 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.257756 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.870658 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861781 Mulliken charges: 1 1 C -0.152040 2 C -0.123638 3 C -0.049843 4 C -0.020425 5 H 0.132987 6 H 0.129483 7 C -0.260086 8 H 0.131568 9 H 0.139592 10 C -0.243708 11 H 0.121014 12 H 0.134294 13 C -0.245461 14 H 0.122179 15 H 0.131427 16 C -0.259992 17 H 0.137921 18 H 0.136268 19 C -0.266659 20 H 0.138305 21 H 0.138478 22 C -0.242525 23 H 0.121893 24 H 0.131174 25 C -0.246358 26 H 0.133729 27 H 0.120619 28 C -0.257756 29 H 0.129342 30 H 0.138219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019053 2 C 0.005845 3 C -0.049843 4 C -0.020425 7 C 0.011073 10 C 0.011600 13 C 0.008145 16 C 0.014197 19 C 0.010124 22 C 0.010543 25 C 0.007989 28 C 0.009805 APT charges: 1 1 C -0.152040 2 C -0.123638 3 C -0.049843 4 C -0.020425 5 H 0.132987 6 H 0.129483 7 C -0.260086 8 H 0.131568 9 H 0.139592 10 C -0.243708 11 H 0.121014 12 H 0.134294 13 C -0.245461 14 H 0.122179 15 H 0.131427 16 C -0.259992 17 H 0.137921 18 H 0.136268 19 C -0.266659 20 H 0.138305 21 H 0.138478 22 C -0.242525 23 H 0.121893 24 H 0.131174 25 C -0.246358 26 H 0.133729 27 H 0.120619 28 C -0.257756 29 H 0.129342 30 H 0.138219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019053 2 C 0.005845 3 C -0.049843 4 C -0.020425 7 C 0.011073 10 C 0.011600 13 C 0.008145 16 C 0.014197 19 C 0.010124 22 C 0.010543 25 C 0.007989 28 C 0.009805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0496 Y= -0.2030 Z= 0.7914 Tot= 0.8185 N-N= 4.164627884708D+02 E-N=-7.491945769246D+02 KE=-4.354286460524D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.094277 -1.162125 2 O -1.058874 -1.127723 3 O -0.981868 -1.039230 4 O -0.956229 -1.025687 5 O -0.929646 -0.998780 6 O -0.877740 -0.941346 7 O -0.808287 -0.864846 8 O -0.785831 -0.840126 9 O -0.748028 -0.812583 10 O -0.725935 -0.783323 11 O -0.657515 -0.726664 12 O -0.605288 -0.643949 13 O -0.599941 -0.648667 14 O -0.597973 -0.643873 15 O -0.575880 -0.621390 16 O -0.554761 -0.585765 17 O -0.521426 -0.561391 18 O -0.519429 -0.568471 19 O -0.506468 -0.551533 20 O -0.490712 -0.518590 21 O -0.479631 -0.521252 22 O -0.463638 -0.501942 23 O -0.462438 -0.484439 24 O -0.452579 -0.519159 25 O -0.440064 -0.505820 26 O -0.437768 -0.472814 27 O -0.432118 -0.471490 28 O -0.427639 -0.474122 29 O -0.413505 -0.463546 30 O -0.403151 -0.463744 31 O -0.396767 -0.453116 32 O -0.315641 -0.400821 33 O -0.277065 -0.373108 34 V 0.013313 -0.328158 35 V 0.050686 -0.307180 36 V 0.152766 -0.216558 37 V 0.153630 -0.218130 38 V 0.156940 -0.219010 39 V 0.158459 -0.218308 40 V 0.161674 -0.220010 41 V 0.163704 -0.232226 42 V 0.175166 -0.230471 43 V 0.179578 -0.220437 44 V 0.182052 -0.226384 45 V 0.182123 -0.245514 46 V 0.205020 -0.275728 47 V 0.207982 -0.244823 48 V 0.210350 -0.266187 49 V 0.213310 -0.252430 50 V 0.214416 -0.244464 51 V 0.215691 -0.235354 52 V 0.224996 -0.259356 53 V 0.225594 -0.248936 54 V 0.228217 -0.246903 55 V 0.230116 -0.242311 56 V 0.231292 -0.250149 57 V 0.236267 -0.267462 58 V 0.238695 -0.274707 59 V 0.241543 -0.269405 60 V 0.242019 -0.274867 61 V 0.242345 -0.268954 62 V 0.243259 -0.264301 63 V 0.244509 -0.270148 64 V 0.245368 -0.262881 65 V 0.250275 -0.248891 66 V 0.252302 -0.245248 Total kinetic energy from orbitals=-4.354286460524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.150 3.174 52.420 -2.768 1.293 47.846 Calling FoFJK, ICntrl= 100147 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 -0.036255098 -0.065862423 -0.005952122 2 6 0.037009896 -0.064747047 -0.023941782 3 6 0.071152273 0.080611272 0.029484257 4 6 -0.075887117 0.063281850 0.026307278 5 1 -0.000409674 -0.003295696 -0.003258281 6 1 -0.003592391 -0.003768812 -0.003866095 7 6 0.005904643 0.004566940 -0.002883875 8 1 0.001751606 0.001824044 -0.001778174 9 1 -0.000250389 0.000522032 -0.001328537 10 6 -0.000535199 -0.000577123 0.000561082 11 1 -0.000040330 0.000003606 0.000047087 12 1 -0.000003663 0.000033855 0.000060840 13 6 -0.000800902 0.000856178 0.000432507 14 1 -0.000104244 -0.000093867 0.000046926 15 1 -0.000085261 0.000011268 0.000055046 16 6 0.007995534 -0.008758855 -0.001581236 17 1 0.001481479 -0.000998885 0.000132029 18 1 0.001553563 -0.001933497 -0.001589479 19 6 -0.006182661 -0.006074513 -0.006426618 20 1 -0.000824594 -0.000567637 0.000225693 21 1 -0.001417658 -0.001884755 -0.001831237 22 6 0.000334850 0.000529763 0.000387281 23 1 0.000022051 -0.000026096 0.000018811 24 1 0.000058289 -0.000007614 0.000039559 25 6 0.000821001 -0.000827905 0.000796553 26 1 0.000031454 0.000026239 0.000026433 27 1 0.000049046 0.000094612 0.000117239 28 6 -0.001113425 0.004654358 -0.002162671 29 1 -0.001481264 0.001511814 -0.001149592 30 1 0.000818186 0.000896897 -0.000988923 ------------------------------------------------------------------- Cartesian Forces: Max 0.080611272 RMS 0.019768177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121486103 RMS 0.015734317 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11389 -0.00073 0.00049 0.00112 0.00204 Eigenvalues --- 0.00272 0.00312 0.00404 0.01082 0.01655 Eigenvalues --- 0.02358 0.02432 0.02899 0.03069 0.03070 Eigenvalues --- 0.03093 0.03162 0.03169 0.03288 0.03360 Eigenvalues --- 0.03397 0.03451 0.03868 0.04094 0.04217 Eigenvalues --- 0.04601 0.04726 0.05729 0.05921 0.06573 Eigenvalues --- 0.06648 0.06650 0.06751 0.06887 0.07113 Eigenvalues --- 0.07127 0.07170 0.07359 0.07513 0.08444 Eigenvalues --- 0.08611 0.09324 0.09533 0.09574 0.09615 Eigenvalues --- 0.10287 0.12415 0.12751 0.13383 0.15400 Eigenvalues --- 0.15885 0.16992 0.17119 0.23798 0.24289 Eigenvalues --- 0.24351 0.24405 0.25001 0.25134 0.25309 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25448 Eigenvalues --- 0.25882 0.25964 0.27361 0.27400 0.27435 Eigenvalues --- 0.27526 0.30549 0.30911 0.33464 0.33633 Eigenvalues --- 0.34400 0.34544 0.36250 0.36814 0.41620 Eigenvalues --- 0.42304 0.47149 0.60635 0.64160 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A8 1 0.49659 0.47462 -0.32873 -0.31283 -0.16437 A11 D12 D21 D23 D4 1 -0.15801 0.14012 0.13142 0.12119 0.10023 RFO step: Lambda0=1.142622409D-01 Lambda=-5.71052052D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.15370165 RMS(Int)= 0.00620393 Iteration 2 RMS(Cart)= 0.01520079 RMS(Int)= 0.00154110 Iteration 3 RMS(Cart)= 0.00008567 RMS(Int)= 0.00154004 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00154004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66451 0.03870 0.00000 0.01118 0.01148 2.67599 R2 2.03197 0.00327 0.00000 -0.00414 -0.00414 2.02783 R3 2.85243 -0.01001 0.00000 -0.04408 -0.04357 2.80886 R4 2.64562 0.04653 0.00000 0.01717 0.01853 2.66414 R5 2.03196 0.00526 0.00000 -0.00378 -0.00378 2.02819 R6 2.85651 -0.01431 0.00000 -0.04617 -0.04672 2.80979 R7 2.66451 -0.12149 0.00000 -0.10574 -0.10574 2.55877 R8 2.85406 -0.02165 0.00000 0.01279 0.01314 2.86720 R9 2.84938 -0.01840 0.00000 0.01752 0.01762 2.86700 R10 2.09085 -0.00168 0.00000 0.00157 0.00157 2.09242 R11 2.10307 -0.00110 0.00000 -0.01000 -0.01000 2.09307 R12 2.92503 0.00788 0.00000 0.00670 0.00554 2.93057 R13 2.08650 0.00005 0.00000 -0.00128 -0.00128 2.08522 R14 2.09209 0.00005 0.00000 -0.00001 -0.00001 2.09208 R15 2.91136 0.00738 0.00000 -0.00079 -0.00030 2.91106 R16 2.08676 0.00003 0.00000 -0.00021 -0.00021 2.08655 R17 2.09118 0.00001 0.00000 0.00053 0.00053 2.09171 R18 2.92221 0.00555 0.00000 -0.00258 -0.00295 2.91926 R19 2.09221 -0.00117 0.00000 -0.00048 -0.00048 2.09173 R20 2.09295 -0.00177 0.00000 -0.00240 -0.00240 2.09055 R21 2.09220 -0.00080 0.00000 -0.00302 -0.00302 2.08919 R22 2.09295 -0.00172 0.00000 -0.00232 -0.00232 2.09063 R23 2.92223 0.00482 0.00000 0.00105 0.00065 2.92289 R24 2.08676 0.00001 0.00000 -0.00068 -0.00068 2.08608 R25 2.09119 0.00001 0.00000 0.00046 0.00046 2.09165 R26 2.91137 0.00568 0.00000 0.00248 0.00201 2.91338 R27 2.09210 0.00000 0.00000 -0.00147 -0.00147 2.09063 R28 2.08650 0.00004 0.00000 -0.00142 -0.00142 2.08508 R29 2.92505 0.00625 0.00000 0.00853 0.00855 2.93360 R30 2.09086 -0.00141 0.00000 0.00277 0.00277 2.09363 R31 2.10307 -0.00150 0.00000 -0.01355 -0.01355 2.08952 A1 2.09036 0.00713 0.00000 -0.00031 -0.00302 2.08734 A2 2.01878 -0.01469 0.00000 0.02528 0.02281 2.04159 A3 2.06524 0.00340 0.00000 0.02933 0.02739 2.09264 A4 2.09036 0.00933 0.00000 0.00616 0.00195 2.09230 A5 2.02176 -0.01751 0.00000 0.02580 0.02543 2.04718 A6 2.06263 0.00399 0.00000 0.03087 0.02597 2.08860 A7 1.86134 -0.08181 0.00000 0.14318 0.13744 1.99878 A8 2.09419 0.02578 0.00000 -0.08080 -0.08229 2.01190 A9 2.30987 0.05667 0.00000 -0.03152 -0.03760 2.27227 A10 1.86136 -0.08391 0.00000 0.15166 0.15142 2.01278 A11 2.09132 0.02462 0.00000 -0.07223 -0.07177 2.01955 A12 2.31264 0.05887 0.00000 -0.07693 -0.07706 2.23558 A13 1.95639 -0.00570 0.00000 -0.00827 -0.00767 1.94872 A14 1.91978 0.00329 0.00000 0.02149 0.02151 1.94128 A15 1.90708 0.00046 0.00000 -0.00799 -0.00892 1.89816 A16 1.84839 0.00024 0.00000 -0.00636 -0.00645 1.84194 A17 1.92192 0.00456 0.00000 0.01262 0.01183 1.93376 A18 1.90931 -0.00284 0.00000 -0.01136 -0.00997 1.89934 A19 1.91293 -0.00523 0.00000 0.00088 0.00121 1.91414 A20 1.90414 -0.00175 0.00000 0.00116 0.00130 1.90544 A21 1.96748 0.01168 0.00000 -0.00970 -0.01052 1.95696 A22 1.85885 0.00178 0.00000 0.00088 0.00076 1.85961 A23 1.91540 -0.00014 0.00000 0.01059 0.01061 1.92602 A24 1.90180 -0.00692 0.00000 -0.00330 -0.00286 1.89894 A25 1.91617 0.00088 0.00000 0.00495 0.00461 1.92078 A26 1.90637 0.00090 0.00000 0.00130 0.00201 1.90838 A27 1.95815 -0.00308 0.00000 -0.00915 -0.00973 1.94842 A28 1.85739 -0.00052 0.00000 -0.00289 -0.00300 1.85439 A29 1.91480 -0.00053 0.00000 0.00311 0.00337 1.91817 A30 1.90819 0.00252 0.00000 0.00301 0.00311 1.91130 A31 1.87515 -0.01135 0.00000 0.03213 0.03303 1.90818 A32 1.93939 0.00279 0.00000 -0.02323 -0.02415 1.91524 A33 1.94947 0.00191 0.00000 -0.00896 -0.00894 1.94053 A34 1.92320 0.00488 0.00000 -0.00324 -0.00190 1.92130 A35 1.92579 0.00361 0.00000 0.00239 0.00073 1.92651 A36 1.85161 -0.00136 0.00000 -0.00001 -0.00005 1.85156 A37 1.93907 0.00198 0.00000 0.00289 0.00311 1.94219 A38 1.94711 0.00192 0.00000 -0.01880 -0.01889 1.92822 A39 1.87775 -0.00938 0.00000 0.01543 0.01509 1.89284 A40 1.85160 -0.00113 0.00000 0.00073 0.00067 1.85227 A41 1.92320 0.00381 0.00000 -0.00059 -0.00097 1.92224 A42 1.92579 0.00319 0.00000 -0.00004 0.00052 1.92631 A43 1.91481 0.00009 0.00000 0.00031 0.00052 1.91533 A44 1.90819 0.00163 0.00000 0.00099 0.00090 1.90909 A45 1.95816 -0.00276 0.00000 -0.00255 -0.00278 1.95537 A46 1.85738 -0.00045 0.00000 -0.00104 -0.00107 1.85631 A47 1.91618 0.00000 0.00000 0.00475 0.00499 1.92117 A48 1.90636 0.00163 0.00000 -0.00240 -0.00250 1.90386 A49 1.90180 -0.00655 0.00000 0.00038 0.00079 1.90258 A50 1.91540 -0.00043 0.00000 0.00666 0.00669 1.92209 A51 1.96749 0.01145 0.00000 -0.01124 -0.01201 1.95548 A52 1.85884 0.00174 0.00000 0.00163 0.00150 1.86035 A53 1.90414 -0.00248 0.00000 0.00303 0.00309 1.90722 A54 1.91293 -0.00429 0.00000 0.00024 0.00065 1.91358 A55 1.90975 0.00081 0.00000 -0.01600 -0.01585 1.89391 A56 1.95386 -0.00512 0.00000 -0.01022 -0.01011 1.94375 A57 1.91956 0.00318 0.00000 0.02581 0.02562 1.94518 A58 1.92193 0.00476 0.00000 0.00616 0.00595 1.92788 A59 1.90931 -0.00391 0.00000 0.00385 0.00386 1.91317 A60 1.84839 0.00023 0.00000 -0.00862 -0.00856 1.83983 D1 1.68592 -0.00201 0.00000 -0.04707 -0.04659 1.63932 D2 -1.63321 0.00180 0.00000 -0.04148 -0.04061 -1.67382 D3 -1.94761 -0.01000 0.00000 0.07542 0.07535 -1.87227 D4 1.01645 -0.00619 0.00000 0.08102 0.08133 1.09778 D5 -0.45140 0.00923 0.00000 -0.06953 -0.07011 -0.52151 D6 -2.58704 0.00605 0.00000 -0.05926 -0.06015 -2.64719 D7 1.64632 0.00689 0.00000 -0.05881 -0.05957 1.58675 D8 2.20567 0.00256 0.00000 0.04238 0.04325 2.24891 D9 0.07003 -0.00061 0.00000 0.05264 0.05321 0.12323 D10 -1.97979 0.00023 0.00000 0.05310 0.05378 -1.92601 D11 -1.68588 0.00118 0.00000 0.22614 0.23018 -1.45570 D12 1.63325 -0.00750 0.00000 0.07530 0.07361 1.70686 D13 1.94760 0.00915 0.00000 0.08493 0.08974 2.03734 D14 -1.01645 0.00048 0.00000 -0.06591 -0.06684 -1.08329 D15 2.58637 -0.00541 0.00000 0.08698 0.08828 2.67465 D16 -1.64528 -0.00652 0.00000 0.08782 0.08932 -1.55596 D17 0.45091 -0.00770 0.00000 0.08209 0.08459 0.53551 D18 -0.07147 0.00073 0.00000 -0.04464 -0.04480 -0.11627 D19 1.98006 -0.00038 0.00000 -0.04380 -0.04376 1.93630 D20 -2.20693 -0.00156 0.00000 -0.04953 -0.04848 -2.25542 D21 0.12915 -0.01367 0.00000 -0.00082 -0.00570 0.12346 D22 -2.80309 -0.00971 0.00000 -0.01363 -0.01836 -2.82145 D23 3.06228 -0.01122 0.00000 0.17322 0.17795 -3.04296 D24 0.13003 -0.00726 0.00000 0.16041 0.16529 0.29532 D25 0.42537 -0.00168 0.00000 0.01679 0.01472 0.44010 D26 -1.67962 -0.00211 0.00000 0.01416 0.01090 -1.66872 D27 2.53960 -0.00349 0.00000 0.03533 0.03198 2.57158 D28 -2.48523 0.00485 0.00000 -0.19774 -0.19129 -2.67652 D29 1.69296 0.00442 0.00000 -0.20037 -0.19511 1.49784 D30 -0.37100 0.00304 0.00000 -0.17920 -0.17403 -0.54504 D31 1.68076 0.00564 0.00000 -0.02900 -0.02853 1.65223 D32 -2.54021 0.00677 0.00000 -0.03840 -0.03784 -2.57805 D33 -0.42571 0.00576 0.00000 -0.03982 -0.03902 -0.46473 D34 -1.69241 -0.00800 0.00000 0.00568 0.00570 -1.68670 D35 0.36981 -0.00687 0.00000 -0.00372 -0.00360 0.36621 D36 2.48431 -0.00788 0.00000 -0.00515 -0.00478 2.47953 D37 2.66846 -0.00289 0.00000 -0.01825 -0.01846 2.65000 D38 -1.58560 -0.00468 0.00000 -0.01603 -0.01613 -1.60173 D39 0.52962 -0.00698 0.00000 -0.02580 -0.02570 0.50392 D40 0.51247 0.00093 0.00000 -0.01087 -0.01063 0.50184 D41 2.54159 -0.00086 0.00000 -0.00866 -0.00829 2.53330 D42 -1.62637 -0.00317 0.00000 -0.01842 -0.01786 -1.64424 D43 -1.51212 -0.00032 0.00000 -0.00380 -0.00372 -1.51584 D44 0.51701 -0.00211 0.00000 -0.00159 -0.00138 0.51562 D45 2.63222 -0.00441 0.00000 -0.01135 -0.01095 2.62127 D46 3.06079 -0.00019 0.00000 0.00884 0.00894 3.06973 D47 1.03032 -0.00058 0.00000 0.00877 0.00877 1.03909 D48 -1.08840 -0.00236 0.00000 0.01008 0.00984 -1.07856 D49 0.92334 -0.00145 0.00000 0.00675 0.00704 0.93037 D50 -1.10713 -0.00184 0.00000 0.00668 0.00686 -1.10027 D51 3.05733 -0.00361 0.00000 0.00799 0.00794 3.06527 D52 -1.10584 0.00043 0.00000 0.00164 0.00180 -1.10404 D53 -3.13632 0.00004 0.00000 0.00157 0.00163 -3.13469 D54 1.02815 -0.00174 0.00000 0.00288 0.00270 1.03085 D55 0.58223 0.00012 0.00000 -0.01189 -0.01111 0.57112 D56 2.69742 -0.00065 0.00000 -0.02217 -0.02118 2.67624 D57 -1.54681 0.00279 0.00000 -0.02270 -0.02195 -1.56876 D58 2.71700 -0.00124 0.00000 -0.00959 -0.00949 2.70751 D59 -1.45099 -0.00200 0.00000 -0.01988 -0.01956 -1.47055 D60 0.58796 0.00144 0.00000 -0.02041 -0.02033 0.56763 D61 -1.53545 -0.00073 0.00000 -0.00958 -0.00939 -1.54483 D62 0.57975 -0.00149 0.00000 -0.01987 -0.01946 0.56029 D63 2.61870 0.00195 0.00000 -0.02040 -0.02022 2.59847 D64 -2.71580 0.00025 0.00000 0.01846 0.01851 -2.69729 D65 1.53665 -0.00020 0.00000 0.01897 0.01898 1.55564 D66 -0.58102 -0.00156 0.00000 0.02300 0.02335 -0.55767 D67 1.45095 0.00141 0.00000 0.00567 0.00574 1.45669 D68 -0.57978 0.00097 0.00000 0.00618 0.00622 -0.57356 D69 -2.69745 -0.00040 0.00000 0.01021 0.01058 -2.68687 D70 -0.58800 -0.00141 0.00000 0.00516 0.00520 -0.58280 D71 -2.61873 -0.00186 0.00000 0.00568 0.00567 -2.61305 D72 1.54678 -0.00322 0.00000 0.00971 0.01004 1.55682 D73 -1.02815 0.00112 0.00000 0.00393 0.00369 -1.02446 D74 -3.05732 0.00301 0.00000 -0.00198 -0.00235 -3.05967 D75 1.08840 0.00092 0.00000 0.00066 0.00031 1.08871 D76 1.10585 -0.00064 0.00000 0.00595 0.00599 1.11185 D77 -0.92332 0.00124 0.00000 0.00004 -0.00005 -0.92337 D78 -3.06078 -0.00085 0.00000 0.00268 0.00261 -3.05817 D79 3.13632 -0.00025 0.00000 0.00601 0.00609 -3.14078 D80 1.10714 0.00164 0.00000 0.00010 0.00005 1.10719 D81 -1.03032 -0.00046 0.00000 0.00274 0.00271 -1.02761 D82 -0.52821 0.00632 0.00000 0.01072 0.01034 -0.51787 D83 1.62641 0.00360 0.00000 -0.00878 -0.00892 1.61749 D84 -2.63219 0.00433 0.00000 -0.01345 -0.01362 -2.64581 D85 1.58701 0.00382 0.00000 0.00592 0.00560 1.59262 D86 -2.54155 0.00110 0.00000 -0.01357 -0.01366 -2.55521 D87 -0.51697 0.00182 0.00000 -0.01825 -0.01835 -0.53532 D88 -2.66706 0.00208 0.00000 0.00974 0.00954 -2.65752 D89 -0.51244 -0.00064 0.00000 -0.00975 -0.00972 -0.52216 D90 1.51215 0.00009 0.00000 -0.01443 -0.01442 1.49773 Item Value Threshold Converged? Maximum Force 0.121486 0.000450 NO RMS Force 0.015734 0.000300 NO Maximum Displacement 0.597123 0.001800 NO RMS Displacement 0.151146 0.001200 NO Predicted change in Energy= 2.776356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333823 -0.610248 -1.167394 2 6 0 -1.195377 -0.819689 -0.921224 3 6 0 -0.669365 0.437611 -0.560592 4 6 0 0.681258 0.517899 -0.613582 5 1 0 1.578627 -0.621010 -2.212123 6 1 0 -1.346767 -1.058956 -1.956472 7 6 0 -1.935279 -1.574615 0.124453 8 1 0 -2.683116 -2.260375 -0.318829 9 1 0 -1.252861 -2.219570 0.711931 10 6 0 -2.615839 -0.562710 1.082496 11 1 0 -3.523896 -1.015082 1.516545 12 1 0 -1.934851 -0.348627 1.928695 13 6 0 -2.962142 0.761949 0.376531 14 1 0 -3.509534 1.427189 1.067166 15 1 0 -3.648941 0.558943 -0.467443 16 6 0 -1.696520 1.475452 -0.148393 17 1 0 -1.952149 2.113477 -1.016031 18 1 0 -1.289839 2.155920 0.623237 19 6 0 1.584557 1.542328 0.046985 20 1 0 1.850910 2.354101 -0.654671 21 1 0 1.064829 2.027142 0.894790 22 6 0 2.862475 0.823215 0.539082 23 1 0 3.304298 1.383026 1.381705 24 1 0 3.619627 0.826141 -0.268282 25 6 0 2.580875 -0.632711 0.960739 26 1 0 1.823415 -0.634271 1.767075 27 1 0 3.492299 -1.088529 1.383799 28 6 0 2.068874 -1.493971 -0.225017 29 1 0 2.914719 -2.004273 -0.726593 30 1 0 1.421534 -2.304739 0.157389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.549768 0.000000 3 C 2.340722 1.409804 0.000000 4 C 1.416073 2.324983 1.354045 0.000000 5 H 1.073082 3.066105 2.983573 2.158175 0.000000 6 H 2.830114 1.073269 2.155706 2.898743 2.969022 7 C 3.644982 1.486878 2.474041 3.430681 4.326255 8 H 4.424791 2.156808 3.375318 4.373179 4.943130 9 H 3.579485 2.151782 3.003398 3.604377 4.372964 10 C 4.545777 2.469542 2.736629 3.862026 5.333991 11 H 5.564607 3.376817 3.817481 4.956893 6.331983 12 H 4.509816 2.981737 2.901065 3.749409 5.437380 13 C 4.766754 2.703184 2.498044 3.783418 5.406690 14 H 5.709861 3.789126 3.419857 4.605916 6.390481 15 H 5.165740 2.850704 2.983499 4.332859 5.635927 16 C 3.817261 2.473071 1.517257 2.605214 4.402355 17 H 4.270737 3.030701 2.159047 3.105264 4.623250 18 H 4.212083 3.353883 2.176930 2.845709 4.896806 19 C 2.484183 3.774200 2.582579 1.517153 3.127880 20 H 3.052480 4.407251 3.167582 2.177479 3.369137 21 H 3.358688 4.063359 2.766257 2.167978 4.114560 22 C 2.702527 4.614953 3.719122 2.485872 3.362020 23 H 3.788644 5.513848 4.522868 3.407338 4.462029 24 H 2.845438 5.130240 4.316464 2.974602 3.168351 25 C 2.466697 4.223367 3.744877 2.722303 3.327416 26 H 2.975128 4.046534 3.575041 2.880893 3.986743 27 H 3.375849 5.230652 4.840373 3.804220 4.100167 28 C 1.486385 3.405098 3.367725 2.474687 2.225083 29 H 2.153333 4.281824 4.340048 3.370826 2.430094 30 H 2.152683 3.196405 3.522477 3.018226 2.911050 6 7 8 9 10 6 H 0.000000 7 C 2.223173 0.000000 8 H 2.431277 1.107260 0.000000 9 H 2.911395 1.107606 1.763451 0.000000 10 C 3.330485 1.550793 2.202340 2.177203 0.000000 11 H 4.099227 2.185109 2.371975 2.693658 1.103452 12 H 3.993111 2.181361 3.044018 2.333678 1.107081 13 C 3.371652 2.564668 3.113812 3.453056 1.540466 14 H 4.472233 3.518212 4.025181 4.303211 2.181428 15 H 3.183521 2.799830 2.983867 3.853863 2.174332 16 C 3.132842 3.071540 3.867663 3.819709 2.552320 17 H 3.363814 3.860442 4.488985 4.717007 3.465007 18 H 4.122325 3.818674 4.725714 4.376545 3.059435 19 C 4.401497 4.702189 5.727774 4.758673 4.811111 20 H 4.854770 5.511540 6.477930 5.693810 5.610471 21 H 4.844532 4.750444 5.822608 4.841455 4.504429 22 C 5.242907 5.379586 6.402977 5.120977 5.676972 23 H 6.224076 6.146665 7.212164 5.847649 6.238865 24 H 5.573926 6.064227 7.018098 5.829092 6.529513 25 C 4.911027 4.688519 5.656517 4.156629 5.198611 26 H 4.908688 4.208353 5.225325 3.618007 4.492298 27 H 5.880038 5.592927 6.512136 4.924145 6.138128 28 C 3.854060 4.020183 4.814309 3.526795 4.952107 29 H 4.535029 4.942809 5.618506 4.414117 5.994829 30 H 3.699173 3.435456 4.132420 2.732610 4.493424 11 12 13 14 15 11 H 0.000000 12 H 1.771749 0.000000 13 C 2.184728 2.167469 0.000000 14 H 2.483312 2.524953 1.104155 0.000000 15 H 2.535627 3.082737 1.106886 1.768703 0.000000 16 C 3.509142 2.774592 1.544808 2.183330 2.180304 17 H 4.321135 3.838446 2.187680 2.690009 2.365719 18 H 3.980485 2.897071 2.191031 2.378060 3.050456 19 C 5.898834 4.416195 4.624940 5.196517 5.349877 20 H 6.704783 5.320762 5.173374 5.705984 5.788437 21 H 5.540587 3.963751 4.252741 4.616758 5.121612 22 C 6.717180 5.130164 5.827207 6.422317 6.594048 23 H 7.238324 5.544953 6.376864 6.821231 7.241961 24 H 7.589838 6.087612 6.613592 7.278023 7.276204 25 C 6.141934 4.627032 5.745557 6.430210 6.501565 26 H 5.366704 3.772569 5.175384 5.760194 6.030216 27 H 7.017835 5.504392 6.789600 7.446796 7.559006 28 C 5.877197 4.688294 5.546364 6.428184 6.080019 29 H 6.889552 5.771486 6.588351 7.500902 7.051160 30 H 5.288459 4.269569 5.354364 6.250633 5.856689 16 17 18 19 20 16 C 0.000000 17 H 1.106896 0.000000 18 H 1.106273 1.768518 0.000000 19 C 3.287569 3.736911 2.995115 0.000000 20 H 3.689526 3.827759 3.396561 1.105550 0.000000 21 H 3.002939 3.572233 2.373771 1.106316 1.767952 22 C 4.656444 5.221470 4.361754 1.546725 2.189046 23 H 5.230481 5.823481 4.720036 2.182743 2.683682 24 H 5.356996 5.767240 5.163911 2.180328 2.369033 25 C 4.895982 5.656631 4.782552 2.560936 3.473247 26 H 4.528784 5.436053 4.334268 2.784483 3.846554 27 H 5.987107 6.756777 5.828701 3.513967 4.324491 28 C 4.795991 5.459671 5.032116 3.086690 3.878114 29 H 5.805715 6.381696 6.066923 3.866023 4.486902 30 H 4.909746 5.681486 5.240805 3.852102 4.748537 21 22 23 24 25 21 H 0.000000 22 C 2.192601 0.000000 23 H 2.380587 1.103907 0.000000 24 H 3.053217 1.106853 1.769749 0.000000 25 C 3.062280 1.541692 2.182602 2.172038 0.000000 26 H 2.901629 2.170687 2.531998 3.082509 1.106312 27 H 3.979842 2.182886 2.478697 2.532103 1.103378 28 C 3.828878 2.565736 3.519225 2.790991 1.552396 29 H 4.722635 3.098282 4.008802 2.952658 2.199938 30 H 4.408650 3.464982 4.317797 3.849055 2.187492 26 27 28 29 30 26 H 0.000000 27 H 1.771561 0.000000 28 C 2.183521 2.186049 0.000000 29 H 3.047332 2.371906 1.107900 0.000000 30 H 2.354371 2.696538 1.105726 1.761053 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.353240 -0.658999 -1.115392 2 6 0 -1.179888 -0.857347 -0.902698 3 6 0 -0.660915 0.419596 -0.606676 4 6 0 0.690411 0.498590 -0.640093 5 1 0 1.616751 -0.730320 -2.153168 6 1 0 -1.312590 -1.156798 -1.924767 7 6 0 -1.938137 -1.551064 0.171836 8 1 0 -2.677637 -2.262578 -0.243991 9 1 0 -1.266118 -2.159683 0.808048 10 6 0 -2.636163 -0.485985 1.056892 11 1 0 -3.551685 -0.913573 1.500281 12 1 0 -1.970547 -0.221942 1.901206 13 6 0 -2.970258 0.794752 0.268775 14 1 0 -3.530207 1.498353 0.909525 15 1 0 -3.641728 0.541889 -0.574068 16 6 0 -1.695698 1.478238 -0.274157 17 1 0 -1.935968 2.064211 -1.181970 18 1 0 -1.303187 2.203130 0.463613 19 6 0 1.581320 1.561091 -0.024362 20 1 0 1.859904 2.330944 -0.767301 21 1 0 1.046281 2.093778 0.784287 22 6 0 2.850482 0.873731 0.531623 23 1 0 3.276903 1.482362 1.347922 24 1 0 3.621994 0.830651 -0.260865 25 6 0 2.561926 -0.555528 1.032391 26 1 0 1.790123 -0.511145 1.823768 27 1 0 3.465790 -0.984593 1.497553 28 6 0 2.071609 -1.485206 -0.110072 29 1 0 2.926512 -2.022680 -0.565817 30 1 0 1.417826 -2.273219 0.307341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7203940 0.6438570 0.5658684 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.3637319859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 0.032684 0.007263 -0.000237 Ang= 3.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.123359360152 A.U. after 22 cycles NFock= 21 Conv=0.26D-08 -V/T= 1.0028 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 -0.020298647 -0.049107136 -0.011270369 2 6 0.021586301 -0.043394828 -0.023090839 3 6 0.019213254 0.054303177 0.013980740 4 6 -0.026720935 0.049820559 0.026239565 5 1 0.002234127 -0.000893034 -0.002562463 6 1 0.000079194 -0.004184685 -0.003538350 7 6 -0.002480460 0.003772107 0.001018596 8 1 0.000377023 0.001047216 -0.000263565 9 1 0.002366243 -0.000926335 -0.000795225 10 6 -0.001201593 -0.000536906 0.000764242 11 1 -0.000254409 0.000369904 -0.000220989 12 1 -0.000009079 -0.000313166 0.000145102 13 6 0.000149073 0.000068607 0.000367976 14 1 0.000103772 -0.000173153 0.000166319 15 1 0.000048039 0.000005008 0.000138065 16 6 0.005752125 -0.005984009 0.005071763 17 1 0.001126250 -0.000766943 0.000006716 18 1 0.000692856 -0.001185763 -0.000367055 19 6 -0.002294038 -0.002030332 -0.007605020 20 1 -0.000355705 -0.000322717 -0.000048868 21 1 -0.000712169 -0.001229343 -0.000845159 22 6 -0.000494985 -0.000036632 0.000399337 23 1 -0.000188467 -0.000232854 0.000192528 24 1 -0.000041752 0.000157513 0.000050327 25 6 0.001358546 -0.000820553 0.000300752 26 1 -0.000093228 -0.000231801 -0.000034076 27 1 0.000140112 0.000335549 -0.000023019 28 6 0.001958327 0.002428187 0.001531833 29 1 -0.000618966 0.000981158 -0.000197080 30 1 -0.001420810 -0.000918796 0.000488216 ------------------------------------------------------------------- Cartesian Forces: Max 0.054303177 RMS 0.012245022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056889337 RMS 0.009442991 Search for a saddle point. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13134 -0.00294 0.00109 0.00163 0.00254 Eigenvalues --- 0.00274 0.00357 0.00449 0.01100 0.01652 Eigenvalues --- 0.02413 0.02512 0.02948 0.03069 0.03070 Eigenvalues --- 0.03109 0.03162 0.03173 0.03293 0.03362 Eigenvalues --- 0.03399 0.03456 0.03925 0.04094 0.04394 Eigenvalues --- 0.04602 0.04775 0.05726 0.05960 0.06571 Eigenvalues --- 0.06647 0.06654 0.06769 0.06881 0.07118 Eigenvalues --- 0.07160 0.07180 0.07356 0.07560 0.08423 Eigenvalues --- 0.08590 0.09287 0.09490 0.09572 0.09599 Eigenvalues --- 0.10242 0.12395 0.12663 0.13291 0.15369 Eigenvalues --- 0.15861 0.16979 0.17105 0.23793 0.24287 Eigenvalues --- 0.24348 0.24404 0.25009 0.25134 0.25309 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25448 Eigenvalues --- 0.25881 0.25963 0.27357 0.27397 0.27435 Eigenvalues --- 0.27523 0.30546 0.30908 0.33463 0.33633 Eigenvalues --- 0.34408 0.34541 0.36313 0.36837 0.41611 Eigenvalues --- 0.42293 0.47617 0.60649 0.64387 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 A8 1 -0.49265 -0.47527 0.32645 0.31651 0.15818 A11 D11 D23 D12 D4 1 0.15677 -0.15241 -0.14112 -0.13084 -0.11153 RFO step: Lambda0=6.122122700D-02 Lambda=-2.90809949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.14524138 RMS(Int)= 0.01453469 Iteration 2 RMS(Cart)= 0.03008695 RMS(Int)= 0.00223681 Iteration 3 RMS(Cart)= 0.00065880 RMS(Int)= 0.00216641 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00216641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67599 0.02917 0.00000 0.03198 0.03082 2.70681 R2 2.02783 0.00301 0.00000 -0.00240 -0.00240 2.02543 R3 2.80886 -0.00239 0.00000 -0.03148 -0.03107 2.77779 R4 2.66414 0.03137 0.00000 0.02170 0.02335 2.68749 R5 2.02819 0.00433 0.00000 -0.00271 -0.00271 2.02547 R6 2.80979 -0.00319 0.00000 -0.02815 -0.02898 2.78081 R7 2.55877 -0.04781 0.00000 -0.02899 -0.02899 2.52978 R8 2.86720 -0.01226 0.00000 0.01391 0.01437 2.88157 R9 2.86700 -0.01121 0.00000 0.00804 0.00768 2.87468 R10 2.09242 -0.00080 0.00000 -0.00004 -0.00004 2.09237 R11 2.09307 0.00158 0.00000 0.01075 0.01075 2.10382 R12 2.93057 0.00506 0.00000 -0.00725 -0.00875 2.92182 R13 2.08522 -0.00003 0.00000 -0.00130 -0.00130 2.08393 R14 2.09208 0.00004 0.00000 0.00209 0.00209 2.09417 R15 2.91106 0.00324 0.00000 -0.00854 -0.00780 2.90326 R16 2.08655 -0.00005 0.00000 0.00085 0.00085 2.08740 R17 2.09171 -0.00014 0.00000 0.00090 0.00090 2.09261 R18 2.91926 0.00415 0.00000 -0.01020 -0.01062 2.90865 R19 2.09173 -0.00071 0.00000 0.00286 0.00286 2.09459 R20 2.09055 -0.00073 0.00000 -0.00109 -0.00109 2.08946 R21 2.08919 -0.00029 0.00000 -0.00524 -0.00524 2.08394 R22 2.09063 -0.00085 0.00000 0.00011 0.00011 2.09075 R23 2.92289 0.00368 0.00000 0.00705 0.00727 2.93015 R24 2.08608 -0.00005 0.00000 -0.00119 -0.00119 2.08489 R25 2.09165 -0.00006 0.00000 -0.00063 -0.00063 2.09102 R26 2.91338 0.00408 0.00000 0.00873 0.00849 2.92187 R27 2.09063 0.00004 0.00000 -0.00187 -0.00187 2.08876 R28 2.08508 -0.00003 0.00000 -0.00259 -0.00259 2.08249 R29 2.93360 0.00374 0.00000 0.01293 0.01398 2.94758 R30 2.09363 -0.00084 0.00000 0.00144 0.00144 2.09507 R31 2.08952 0.00167 0.00000 -0.00004 -0.00004 2.08948 A1 2.08734 0.00555 0.00000 0.00742 0.00829 2.09563 A2 2.04159 -0.01041 0.00000 -0.00793 -0.01430 2.02729 A3 2.09264 0.00254 0.00000 0.03114 0.03260 2.12524 A4 2.09230 0.00746 0.00000 0.01731 0.00587 2.09817 A5 2.04718 -0.01336 0.00000 0.02619 0.02408 2.07127 A6 2.08860 0.00398 0.00000 0.03061 0.01888 2.10748 A7 1.99878 -0.05491 0.00000 0.13891 0.13303 2.13181 A8 2.01190 0.01686 0.00000 -0.04981 -0.04986 1.96204 A9 2.27227 0.03804 0.00000 -0.08623 -0.08930 2.18297 A10 2.01278 -0.05689 0.00000 0.14721 0.14833 2.16111 A11 2.01955 0.01536 0.00000 -0.08740 -0.09026 1.92929 A12 2.23558 0.04115 0.00000 -0.05664 -0.05509 2.18049 A13 1.94872 -0.00379 0.00000 -0.00077 -0.00193 1.94679 A14 1.94128 0.00109 0.00000 -0.02651 -0.02602 1.91526 A15 1.89816 0.00183 0.00000 0.02796 0.02806 1.92622 A16 1.84194 0.00050 0.00000 -0.00342 -0.00340 1.83853 A17 1.93376 0.00297 0.00000 0.01634 0.01533 1.94909 A18 1.89934 -0.00263 0.00000 -0.01534 -0.01449 1.88485 A19 1.91414 -0.00321 0.00000 0.00660 0.00611 1.92025 A20 1.90544 -0.00127 0.00000 -0.00278 -0.00323 1.90221 A21 1.95696 0.00756 0.00000 -0.01108 -0.00970 1.94726 A22 1.85961 0.00120 0.00000 0.00031 0.00057 1.86017 A23 1.92602 0.00014 0.00000 0.01325 0.01331 1.93932 A24 1.89894 -0.00478 0.00000 -0.00600 -0.00696 1.89198 A25 1.92078 0.00029 0.00000 0.00096 0.00038 1.92116 A26 1.90838 0.00017 0.00000 0.00733 0.00960 1.91798 A27 1.94842 -0.00101 0.00000 -0.01199 -0.01476 1.93366 A28 1.85439 -0.00012 0.00000 -0.00344 -0.00389 1.85050 A29 1.91817 -0.00063 0.00000 0.00527 0.00610 1.92427 A30 1.91130 0.00136 0.00000 0.00238 0.00324 1.91454 A31 1.90818 -0.00633 0.00000 0.05634 0.05677 1.96495 A32 1.91524 0.00143 0.00000 -0.04857 -0.05021 1.86502 A33 1.94053 0.00112 0.00000 -0.00349 -0.00300 1.93753 A34 1.92130 0.00216 0.00000 -0.00509 -0.00182 1.91948 A35 1.92651 0.00257 0.00000 -0.00080 -0.00406 1.92245 A36 1.85156 -0.00065 0.00000 -0.00129 -0.00155 1.85001 A37 1.94219 0.00132 0.00000 0.02200 0.02373 1.96592 A38 1.92822 0.00124 0.00000 -0.02201 -0.02236 1.90585 A39 1.89284 -0.00586 0.00000 -0.00586 -0.00857 1.88427 A40 1.85227 -0.00061 0.00000 0.00225 0.00208 1.85435 A41 1.92224 0.00292 0.00000 0.01228 0.01135 1.93358 A42 1.92631 0.00123 0.00000 -0.00854 -0.00653 1.91978 A43 1.91533 -0.00054 0.00000 -0.00261 -0.00239 1.91294 A44 1.90909 0.00110 0.00000 0.00030 0.00016 1.90925 A45 1.95537 -0.00088 0.00000 0.00252 0.00236 1.95773 A46 1.85631 -0.00009 0.00000 0.00147 0.00146 1.85777 A47 1.92117 -0.00039 0.00000 0.00146 0.00236 1.92353 A48 1.90386 0.00087 0.00000 -0.00321 -0.00402 1.89985 A49 1.90258 -0.00471 0.00000 -0.00029 0.00041 1.90300 A50 1.92209 -0.00017 0.00000 0.00518 0.00570 1.92779 A51 1.95548 0.00803 0.00000 -0.01110 -0.01320 1.94228 A52 1.86035 0.00128 0.00000 0.00400 0.00366 1.86401 A53 1.90722 -0.00159 0.00000 0.00160 0.00197 1.90919 A54 1.91358 -0.00321 0.00000 0.00135 0.00222 1.91580 A55 1.89391 0.00028 0.00000 -0.03429 -0.03652 1.85739 A56 1.94375 -0.00325 0.00000 -0.01359 -0.01336 1.93040 A57 1.94518 0.00248 0.00000 0.03918 0.03992 1.98510 A58 1.92788 0.00262 0.00000 -0.00103 -0.00054 1.92734 A59 1.91317 -0.00246 0.00000 0.01286 0.01325 1.92642 A60 1.83983 0.00036 0.00000 -0.00124 -0.00146 1.83837 D1 1.63932 -0.00010 0.00000 0.07859 0.07988 1.71921 D2 -1.67382 0.00226 0.00000 0.09001 0.09061 -1.58322 D3 -1.87227 -0.00630 0.00000 0.17337 0.17363 -1.69863 D4 1.09778 -0.00394 0.00000 0.18478 0.18436 1.28213 D5 -0.52151 0.00626 0.00000 -0.13392 -0.13269 -0.65420 D6 -2.64719 0.00488 0.00000 -0.10109 -0.10087 -2.74806 D7 1.58675 0.00492 0.00000 -0.11602 -0.11612 1.47063 D8 2.24891 0.00070 0.00000 -0.04414 -0.04284 2.20607 D9 0.12323 -0.00069 0.00000 -0.01131 -0.01102 0.11222 D10 -1.92601 -0.00064 0.00000 -0.02624 -0.02627 -1.95228 D11 -1.45570 -0.00102 0.00000 0.41564 0.42239 -1.03331 D12 1.70686 -0.00160 0.00000 0.29017 0.28604 1.99290 D13 2.03734 0.00418 0.00000 0.18175 0.19009 2.22743 D14 -1.08329 0.00360 0.00000 0.05628 0.05374 -1.02955 D15 2.67465 -0.00487 0.00000 0.05459 0.05493 2.72959 D16 -1.55596 -0.00598 0.00000 0.03254 0.03300 -1.52296 D17 0.53551 -0.00739 0.00000 0.01526 0.01669 0.55219 D18 -0.11627 -0.00043 0.00000 -0.17600 -0.17593 -0.29220 D19 1.93630 -0.00154 0.00000 -0.19805 -0.19786 1.73843 D20 -2.25542 -0.00294 0.00000 -0.21532 -0.21418 -2.46960 D21 0.12346 -0.00983 0.00000 -0.05857 -0.06173 0.06173 D22 -2.82145 -0.00759 0.00000 -0.07216 -0.07447 -2.89592 D23 -3.04296 -0.00975 0.00000 0.09120 0.09350 -2.94945 D24 0.29532 -0.00751 0.00000 0.07761 0.08076 0.37609 D25 0.44010 -0.00081 0.00000 -0.06183 -0.06218 0.37792 D26 -1.66872 -0.00039 0.00000 -0.06065 -0.06247 -1.73119 D27 2.57158 -0.00114 0.00000 -0.02693 -0.02922 2.54237 D28 -2.67652 -0.00007 0.00000 -0.21468 -0.20655 -2.88307 D29 1.49784 0.00035 0.00000 -0.21351 -0.20684 1.29101 D30 -0.54504 -0.00040 0.00000 -0.17979 -0.17358 -0.71862 D31 1.65223 0.00349 0.00000 -0.08092 -0.07916 1.57306 D32 -2.57805 0.00434 0.00000 -0.07834 -0.07631 -2.65436 D33 -0.46473 0.00289 0.00000 -0.10612 -0.10273 -0.56746 D34 -1.68670 -0.00562 0.00000 -0.04494 -0.04482 -1.73152 D35 0.36621 -0.00476 0.00000 -0.04237 -0.04197 0.32424 D36 2.47953 -0.00622 0.00000 -0.07015 -0.06839 2.41114 D37 2.65000 -0.00172 0.00000 -0.00147 -0.00204 2.64795 D38 -1.60173 -0.00282 0.00000 0.00105 0.00024 -1.60149 D39 0.50392 -0.00481 0.00000 -0.01554 -0.01674 0.48718 D40 0.50184 -0.00014 0.00000 -0.03003 -0.02997 0.47187 D41 2.53330 -0.00124 0.00000 -0.02751 -0.02769 2.50561 D42 -1.64424 -0.00324 0.00000 -0.04410 -0.04467 -1.68891 D43 -1.51584 -0.00088 0.00000 -0.02609 -0.02581 -1.54165 D44 0.51562 -0.00198 0.00000 -0.02357 -0.02353 0.49209 D45 2.62127 -0.00397 0.00000 -0.04015 -0.04051 2.58076 D46 3.06973 0.00009 0.00000 0.02604 0.02668 3.09641 D47 1.03909 -0.00003 0.00000 0.02538 0.02556 1.06465 D48 -1.07856 -0.00120 0.00000 0.02524 0.02469 -1.05387 D49 0.93037 -0.00117 0.00000 0.01577 0.01608 0.94645 D50 -1.10027 -0.00129 0.00000 0.01511 0.01496 -1.08531 D51 3.06527 -0.00246 0.00000 0.01497 0.01409 3.07936 D52 -1.10404 0.00009 0.00000 0.01139 0.01197 -1.09208 D53 -3.13469 -0.00003 0.00000 0.01074 0.01085 -3.12384 D54 1.03085 -0.00120 0.00000 0.01059 0.00998 1.04083 D55 0.57112 0.00022 0.00000 0.02135 0.02380 0.59492 D56 2.67624 -0.00067 0.00000 -0.00614 -0.00370 2.67254 D57 -1.56876 0.00136 0.00000 -0.01125 -0.00908 -1.57784 D58 2.70751 -0.00053 0.00000 0.01810 0.01850 2.72601 D59 -1.47055 -0.00143 0.00000 -0.00939 -0.00901 -1.47956 D60 0.56763 0.00061 0.00000 -0.01450 -0.01438 0.55325 D61 -1.54483 -0.00025 0.00000 0.01836 0.01921 -1.52562 D62 0.56029 -0.00115 0.00000 -0.00913 -0.00830 0.55199 D63 2.59847 0.00089 0.00000 -0.01425 -0.01367 2.58480 D64 -2.69729 0.00060 0.00000 0.04534 0.04575 -2.65155 D65 1.55564 0.00039 0.00000 0.04488 0.04526 1.60090 D66 -0.55767 -0.00089 0.00000 0.04707 0.04868 -0.50899 D67 1.45669 0.00091 0.00000 0.01431 0.01475 1.47144 D68 -0.57356 0.00069 0.00000 0.01385 0.01427 -0.55929 D69 -2.68687 -0.00058 0.00000 0.01604 0.01768 -2.66918 D70 -0.58280 -0.00084 0.00000 0.00928 0.00932 -0.57348 D71 -2.61305 -0.00105 0.00000 0.00882 0.00884 -2.60422 D72 1.55682 -0.00233 0.00000 0.01101 0.01225 1.56908 D73 -1.02446 0.00129 0.00000 0.01101 0.01051 -1.01395 D74 -3.05967 0.00258 0.00000 0.00340 0.00257 -3.05710 D75 1.08871 0.00128 0.00000 0.00565 0.00481 1.09352 D76 1.11185 -0.00029 0.00000 0.01044 0.01077 1.12261 D77 -0.92337 0.00100 0.00000 0.00283 0.00282 -0.92054 D78 -3.05817 -0.00031 0.00000 0.00508 0.00507 -3.05310 D79 -3.14078 -0.00011 0.00000 0.01118 0.01153 -3.12925 D80 1.10719 0.00118 0.00000 0.00358 0.00359 1.11078 D81 -1.02761 -0.00013 0.00000 0.00583 0.00583 -1.02178 D82 -0.51787 0.00494 0.00000 0.03651 0.03607 -0.48181 D83 1.61749 0.00275 0.00000 -0.00342 -0.00346 1.61403 D84 -2.64581 0.00325 0.00000 0.00203 0.00227 -2.64354 D85 1.59262 0.00315 0.00000 0.03002 0.02940 1.62202 D86 -2.55521 0.00095 0.00000 -0.00991 -0.01012 -2.56533 D87 -0.53532 0.00145 0.00000 -0.00447 -0.00439 -0.53971 D88 -2.65752 0.00196 0.00000 0.03651 0.03623 -2.62129 D89 -0.52216 -0.00024 0.00000 -0.00341 -0.00330 -0.52545 D90 1.49773 0.00026 0.00000 0.00203 0.00243 1.50016 Item Value Threshold Converged? Maximum Force 0.056889 0.000450 NO RMS Force 0.009443 0.000300 NO Maximum Displacement 0.609090 0.001800 NO RMS Displacement 0.154469 0.001200 NO Predicted change in Energy= 1.417506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535392 -0.577489 -1.229234 2 6 0 -1.308843 -0.932715 -0.832764 3 6 0 -0.631214 0.263829 -0.469944 4 6 0 0.690545 0.408855 -0.625018 5 1 0 1.822417 -0.481693 -2.257446 6 1 0 -1.272434 -1.288032 -1.843334 7 6 0 -2.177266 -1.581842 0.162181 8 1 0 -2.945432 -2.216293 -0.320900 9 1 0 -1.575178 -2.275676 0.791075 10 6 0 -2.813416 -0.523780 1.093006 11 1 0 -3.785139 -0.886109 1.467928 12 1 0 -2.163499 -0.386460 1.980040 13 6 0 -2.963425 0.832477 0.387031 14 1 0 -3.461608 1.555655 1.057094 15 1 0 -3.624765 0.727074 -0.494878 16 6 0 -1.591710 1.373050 -0.054881 17 1 0 -1.712040 2.039172 -0.932590 18 1 0 -1.153303 1.998559 0.744558 19 6 0 1.525640 1.512895 0.005704 20 1 0 1.734306 2.339529 -0.693758 21 1 0 0.964698 1.956063 0.850104 22 6 0 2.844884 0.880403 0.519338 23 1 0 3.225500 1.462408 1.375857 24 1 0 3.616080 0.946105 -0.271434 25 6 0 2.664186 -0.602249 0.919066 26 1 0 1.885153 -0.672678 1.700019 27 1 0 3.593441 -0.998367 1.359510 28 6 0 2.248647 -1.472571 -0.306830 29 1 0 3.144792 -1.903971 -0.796679 30 1 0 1.649233 -2.341134 0.023153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.893622 0.000000 3 C 2.445101 1.422159 0.000000 4 C 1.432382 2.416717 1.338704 0.000000 5 H 1.071811 3.469572 3.125903 2.176931 0.000000 6 H 2.960723 1.071834 2.169247 2.866532 3.224868 7 C 4.090060 1.471543 2.489248 3.578673 4.802331 8 H 4.856803 2.141961 3.395411 4.494910 5.430601 9 H 4.079354 2.123989 2.988364 3.787549 4.904640 10 C 4.930296 2.477813 2.797347 4.012376 5.719987 11 H 5.973105 3.380443 3.876203 5.107750 6.744379 12 H 4.900789 2.990100 2.961958 3.945177 5.818323 13 C 4.983941 2.709509 2.548916 3.815127 5.623573 14 H 5.894710 3.794462 3.465803 4.624395 6.561850 15 H 5.372931 2.869244 3.029285 4.328984 5.851457 16 C 3.868136 2.449830 1.524861 2.542325 4.466276 17 H 4.180996 3.000774 2.129336 2.919752 4.538985 18 H 4.214375 3.332342 2.181028 2.793327 4.900876 19 C 2.427935 3.836447 2.537406 1.521216 3.031221 20 H 2.972422 4.470756 3.155045 2.195829 3.226790 21 H 3.326894 4.043028 2.674532 2.155226 4.041683 22 C 2.626351 4.729591 3.666347 2.484569 3.257495 23 H 3.715392 5.583448 4.440475 3.396980 4.353052 24 H 2.750996 5.300937 4.306323 2.995399 3.033163 25 C 2.426927 4.354661 3.679552 2.702181 3.288363 26 H 2.951596 4.084632 3.452230 2.828887 3.962568 27 H 3.333810 5.370546 4.773651 3.787536 4.060276 28 C 1.469943 3.636453 3.366793 2.463471 2.228994 29 H 2.129983 4.558455 4.366273 3.376679 2.430101 30 H 2.166074 3.386216 3.497058 2.983563 2.947651 6 7 8 9 10 6 H 0.000000 7 C 2.219715 0.000000 8 H 2.445076 1.107237 0.000000 9 H 2.829700 1.113294 1.765675 0.000000 10 C 3.403058 1.546162 2.209334 2.166457 0.000000 11 H 4.176085 2.185011 2.382100 2.696842 1.102766 12 H 4.028029 2.175716 3.042044 2.308440 1.108187 13 C 3.511486 2.549027 3.129934 3.427987 1.536339 14 H 4.614273 3.506321 4.048814 4.278841 2.178415 15 H 3.378231 2.803226 3.025751 3.856292 2.178142 16 C 3.222089 3.020162 3.845349 3.745546 2.531438 17 H 3.477498 3.811391 4.472628 4.648404 3.447433 18 H 4.184860 3.769208 4.702329 4.295256 3.039669 19 C 4.369594 4.828394 5.831294 4.958341 4.915046 20 H 4.849867 5.604478 6.541749 5.870053 5.663289 21 H 4.773209 4.781417 5.836859 4.935795 4.525790 22 C 5.218873 5.604659 6.619915 5.437979 5.858087 23 H 6.177339 6.319046 7.381885 6.112426 6.363447 24 H 5.599983 6.335724 7.283999 6.201448 6.735034 25 C 4.857790 4.997212 5.967450 4.559489 5.480925 26 H 4.785851 4.437879 5.459066 3.920417 4.739956 27 H 5.832568 5.922423 6.860318 5.354367 6.429935 28 C 3.846156 4.452035 5.247073 4.058572 5.337062 29 H 4.581131 5.417332 6.116759 4.993720 6.401257 30 H 3.623388 3.903582 4.609219 3.315240 4.935848 11 12 13 14 15 11 H 0.000000 12 H 1.772463 0.000000 13 C 2.190227 2.159484 0.000000 14 H 2.497132 2.511719 1.104607 0.000000 15 H 2.545720 3.082285 1.107360 1.766857 0.000000 16 C 3.497696 2.750223 1.539190 2.183197 2.178118 17 H 4.314800 3.817188 2.182539 2.693254 2.360447 18 H 3.971289 2.869709 2.182685 2.371100 3.043190 19 C 6.008136 4.595139 4.556323 5.097047 5.234002 20 H 6.748474 5.456473 5.050543 5.538724 5.599930 21 H 5.569614 4.068143 4.111816 4.449197 4.937871 22 C 6.926586 5.368659 5.810013 6.365296 6.550459 23 H 7.394124 5.729281 6.298998 6.695350 7.139083 24 H 7.820514 6.344163 6.613348 7.227047 7.247603 25 C 6.478859 4.947603 5.831938 6.496226 6.581584 26 H 5.679052 4.068404 5.243866 5.828093 6.093938 27 H 7.380230 5.822529 6.876786 7.509207 7.649732 28 C 6.316667 5.086890 5.741113 6.605865 6.274614 29 H 7.361280 6.179884 6.797031 7.684401 7.269140 30 H 5.808345 4.710316 5.610778 6.509585 6.123505 16 17 18 19 20 16 C 0.000000 17 H 1.108410 0.000000 18 H 1.105697 1.768238 0.000000 19 C 3.121073 3.411735 2.821083 0.000000 20 H 3.522020 3.467645 3.243964 1.102775 0.000000 21 H 2.773828 3.217116 2.121055 1.106375 1.767159 22 C 4.500644 4.921016 4.157703 1.550571 2.198643 23 H 5.025983 5.480957 4.456446 2.183894 2.697462 24 H 5.229747 5.479123 4.988679 2.183574 2.379298 25 C 4.791975 5.436643 4.622540 2.569892 3.481369 26 H 4.399233 5.217716 4.156997 2.788670 3.850495 27 H 5.874513 6.529050 5.647238 3.523496 4.337492 28 C 4.786374 5.330193 4.972668 3.087624 3.866053 29 H 5.807201 6.257449 6.006561 3.865287 4.472959 30 H 4.930006 5.603453 5.216087 3.856049 4.736011 21 22 23 24 25 21 H 0.000000 22 C 2.191244 0.000000 23 H 2.373044 1.103278 0.000000 24 H 3.050851 1.106518 1.769941 0.000000 25 C 3.072128 1.546186 2.187816 2.172739 0.000000 26 H 2.912022 2.174202 2.541694 3.082726 1.105325 27 H 3.987284 2.189977 2.488184 2.538004 1.102005 28 C 3.839604 2.564087 3.521332 2.778691 1.559793 29 H 4.729120 3.094283 4.007361 2.936142 2.206637 30 H 4.429259 3.471898 4.333746 3.842032 2.203749 26 27 28 29 30 26 H 0.000000 27 H 1.772080 0.000000 28 C 2.190754 2.193178 0.000000 29 H 3.055533 2.381293 1.108663 0.000000 30 H 2.377242 2.714556 1.105706 1.760663 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.583453 -0.697739 -1.095309 2 6 0 -1.280443 -0.983419 -0.796076 3 6 0 -0.605177 0.242460 -0.543543 4 6 0 0.724106 0.358725 -0.651322 5 1 0 1.919157 -0.725205 -2.112820 6 1 0 -1.201646 -1.454992 -1.755366 7 6 0 -2.202393 -1.505140 0.225322 8 1 0 -2.955319 -2.186255 -0.216445 9 1 0 -1.639100 -2.124823 0.958886 10 6 0 -2.867549 -0.340684 0.994885 11 1 0 -3.860198 -0.649517 1.362805 12 1 0 -2.257861 -0.105055 1.889781 13 6 0 -2.967242 0.924527 0.129068 14 1 0 -3.486750 1.724851 0.685619 15 1 0 -3.588171 0.721276 -0.765014 16 6 0 -1.569676 1.399618 -0.307054 17 1 0 -1.640561 1.959125 -1.261255 18 1 0 -1.160944 2.111325 0.433875 19 6 0 1.543021 1.523000 -0.114722 20 1 0 1.794516 2.260417 -0.895157 21 1 0 0.949147 2.066142 0.644472 22 6 0 2.828777 0.945527 0.531517 23 1 0 3.176577 1.621140 1.331395 24 1 0 3.636671 0.912496 -0.223863 25 6 0 2.610767 -0.478703 1.092527 26 1 0 1.795442 -0.451461 1.838345 27 1 0 3.513409 -0.827190 1.619981 28 6 0 2.241570 -1.483681 -0.041786 29 1 0 3.153929 -1.976008 -0.434659 30 1 0 1.616419 -2.303210 0.358394 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7680072 0.6089056 0.5384398 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.8933004030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.032345 0.011878 0.004960 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.132237529254 A.U. after 21 cycles NFock= 20 Conv=0.55D-08 -V/T= 1.0030 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 -0.019272760 -0.014209298 -0.006578060 2 6 0.027076898 0.005510826 -0.006890977 3 6 -0.055647549 -0.006025266 0.006170276 4 6 0.037261844 0.024760325 -0.004763501 5 1 0.011054422 0.007496830 0.001352775 6 1 0.008243724 -0.009190181 -0.000031690 7 6 -0.013499419 0.003555471 0.002917180 8 1 -0.001388943 0.001149589 0.000939750 9 1 0.001876413 -0.000975149 -0.002284243 10 6 -0.000986979 -0.000884171 0.001770088 11 1 -0.000495565 0.000795882 -0.000432733 12 1 -0.000567193 -0.000618723 0.000615421 13 6 0.000219660 -0.001010289 -0.000431899 14 1 0.000348684 0.000178549 -0.000048898 15 1 0.000197686 -0.000613715 0.000274802 16 6 0.007284553 -0.002889168 0.011962307 17 1 0.000254828 -0.000138324 0.000052134 18 1 0.000097717 -0.000260393 0.000831940 19 6 -0.001674527 0.001882614 -0.010864302 20 1 0.000906118 -0.000060914 -0.000404201 21 1 -0.000586237 -0.000114332 -0.000218691 22 6 -0.000504298 -0.000384051 0.001698997 23 1 -0.000259117 -0.000455950 0.000361701 24 1 0.000003619 0.000471510 0.000060432 25 6 0.001384702 0.000379723 -0.001421928 26 1 -0.000160788 -0.000558404 -0.000142788 27 1 0.000258445 0.000453918 -0.000369113 28 6 -0.000117352 -0.008300880 0.003887223 29 1 -0.000302791 0.000100944 0.000352569 30 1 -0.001005796 -0.000046972 0.001635430 ------------------------------------------------------------------- Cartesian Forces: Max 0.055647549 RMS 0.009195119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029666027 RMS 0.004487635 Search for a saddle point. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.14172 -0.01674 0.00110 0.00166 0.00252 Eigenvalues --- 0.00276 0.00366 0.00395 0.01093 0.01640 Eigenvalues --- 0.02371 0.02555 0.02934 0.03069 0.03071 Eigenvalues --- 0.03130 0.03160 0.03187 0.03298 0.03363 Eigenvalues --- 0.03402 0.03459 0.03977 0.04090 0.04470 Eigenvalues --- 0.04606 0.04894 0.05714 0.05993 0.06565 Eigenvalues --- 0.06636 0.06661 0.06785 0.06857 0.07109 Eigenvalues --- 0.07155 0.07229 0.07344 0.07657 0.08217 Eigenvalues --- 0.08494 0.09190 0.09262 0.09567 0.09578 Eigenvalues --- 0.10100 0.12293 0.12386 0.13055 0.15311 Eigenvalues --- 0.15773 0.16938 0.17073 0.23788 0.24283 Eigenvalues --- 0.24338 0.24398 0.25007 0.25133 0.25308 Eigenvalues --- 0.25324 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25876 0.25954 0.27344 0.27391 0.27437 Eigenvalues --- 0.27512 0.30532 0.30892 0.33455 0.33614 Eigenvalues --- 0.34416 0.34528 0.36335 0.36863 0.41617 Eigenvalues --- 0.42249 0.48337 0.60545 0.64316 Eigenvectors required to have negative eigenvalues: A10 A7 A9 A12 D11 1 0.48014 0.45640 -0.32571 -0.31742 0.21193 A11 D12 D23 A8 D4 1 -0.15440 0.14755 0.14255 -0.13487 0.13250 RFO step: Lambda0=6.771447608D-03 Lambda=-4.51704471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.10501440 RMS(Int)= 0.01438056 Iteration 2 RMS(Cart)= 0.02243034 RMS(Int)= 0.00147451 Iteration 3 RMS(Cart)= 0.00052790 RMS(Int)= 0.00143121 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00143121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70681 0.00305 0.00000 -0.00148 -0.00257 2.70424 R2 2.02543 0.00233 0.00000 0.01085 0.01085 2.03628 R3 2.77779 0.00508 0.00000 0.02695 0.02741 2.80520 R4 2.68749 -0.00965 0.00000 -0.06103 -0.06240 2.62509 R5 2.02547 0.00336 0.00000 0.01631 0.01631 2.04178 R6 2.78081 0.00937 0.00000 0.05046 0.05117 2.83198 R7 2.52978 0.02967 0.00000 0.14368 0.14368 2.67347 R8 2.88157 -0.00362 0.00000 -0.01707 -0.01782 2.86375 R9 2.87468 -0.00615 0.00000 -0.03623 -0.03581 2.83887 R10 2.09237 -0.00011 0.00000 -0.00478 -0.00478 2.08760 R11 2.10382 0.00033 0.00000 0.00710 0.00710 2.11092 R12 2.92182 0.00096 0.00000 -0.01096 -0.00952 2.91230 R13 2.08393 0.00003 0.00000 -0.00037 -0.00037 2.08355 R14 2.09417 0.00008 0.00000 0.00432 0.00432 2.09849 R15 2.90326 -0.00125 0.00000 -0.01368 -0.01411 2.88915 R16 2.08740 -0.00007 0.00000 0.00067 0.00067 2.08807 R17 2.09261 -0.00028 0.00000 0.00140 0.00140 2.09401 R18 2.90865 0.00178 0.00000 -0.00300 -0.00273 2.90592 R19 2.09459 -0.00015 0.00000 0.00716 0.00716 2.10175 R20 2.08946 0.00049 0.00000 -0.00030 -0.00030 2.08917 R21 2.08394 0.00038 0.00000 -0.00363 -0.00363 2.08032 R22 2.09075 0.00008 0.00000 0.00506 0.00506 2.09580 R23 2.93015 0.00213 0.00000 0.02009 0.02053 2.95069 R24 2.08489 -0.00005 0.00000 -0.00176 -0.00176 2.08314 R25 2.09102 -0.00001 0.00000 -0.00253 -0.00253 2.08849 R26 2.92187 0.00306 0.00000 0.01972 0.01895 2.94082 R27 2.08876 0.00005 0.00000 -0.00141 -0.00141 2.08735 R28 2.08249 -0.00009 0.00000 -0.00161 -0.00161 2.08088 R29 2.94758 0.00081 0.00000 0.01636 0.01685 2.96443 R30 2.09507 -0.00044 0.00000 -0.00267 -0.00267 2.09240 R31 2.08948 0.00107 0.00000 -0.00571 -0.00571 2.08377 A1 2.09563 0.00173 0.00000 0.02501 0.02499 2.12062 A2 2.02729 -0.00248 0.00000 -0.03317 -0.03673 1.99056 A3 2.12524 -0.00037 0.00000 -0.00621 -0.00464 2.12060 A4 2.09817 0.00406 0.00000 0.03822 0.04021 2.13838 A5 2.07127 -0.00489 0.00000 -0.00231 -0.00948 2.06179 A6 2.10748 0.00053 0.00000 -0.02688 -0.02493 2.08255 A7 2.13181 -0.02281 0.00000 -0.03518 -0.03320 2.09860 A8 1.96204 0.01190 0.00000 0.09504 0.09087 2.05291 A9 2.18297 0.01103 0.00000 -0.06524 -0.06397 2.11899 A10 2.16111 -0.02267 0.00000 -0.03495 -0.03344 2.12766 A11 1.92929 0.00616 0.00000 -0.01833 -0.02237 1.90692 A12 2.18049 0.01629 0.00000 0.04805 0.05001 2.23050 A13 1.94679 -0.00095 0.00000 -0.00387 -0.00481 1.94198 A14 1.91526 -0.00146 0.00000 -0.05773 -0.05680 1.85846 A15 1.92622 0.00239 0.00000 0.05987 0.05706 1.98327 A16 1.83853 0.00051 0.00000 0.00571 0.00522 1.84376 A17 1.94909 0.00153 0.00000 0.01839 0.01808 1.96716 A18 1.88485 -0.00226 0.00000 -0.02855 -0.02689 1.85796 A19 1.92025 0.00092 0.00000 0.01340 0.01431 1.93456 A20 1.90221 -0.00162 0.00000 -0.01581 -0.01442 1.88779 A21 1.94726 0.00168 0.00000 0.00956 0.00559 1.95285 A22 1.86017 0.00016 0.00000 -0.00163 -0.00217 1.85801 A23 1.93932 -0.00024 0.00000 0.00257 0.00341 1.94273 A24 1.89198 -0.00106 0.00000 -0.00949 -0.00818 1.88380 A25 1.92116 -0.00085 0.00000 -0.00302 -0.00137 1.91979 A26 1.91798 0.00042 0.00000 0.00118 -0.00071 1.91727 A27 1.93366 0.00043 0.00000 0.00503 0.00532 1.93898 A28 1.85050 0.00024 0.00000 0.00166 0.00173 1.85223 A29 1.92427 0.00075 0.00000 0.00639 0.00596 1.93023 A30 1.91454 -0.00099 0.00000 -0.01149 -0.01124 1.90330 A31 1.96495 -0.00306 0.00000 0.01680 0.01347 1.97842 A32 1.86502 -0.00010 0.00000 -0.03560 -0.03302 1.83200 A33 1.93753 0.00184 0.00000 0.01947 0.01787 1.95540 A34 1.91948 -0.00047 0.00000 -0.02507 -0.02649 1.89299 A35 1.92245 0.00205 0.00000 0.02114 0.02336 1.94581 A36 1.85001 -0.00018 0.00000 -0.00025 -0.00024 1.84977 A37 1.96592 0.00148 0.00000 0.04731 0.04844 2.01436 A38 1.90585 0.00071 0.00000 -0.00842 -0.00966 1.89619 A39 1.88427 -0.00381 0.00000 -0.05258 -0.05457 1.82971 A40 1.85435 -0.00030 0.00000 0.00041 0.00030 1.85465 A41 1.93358 0.00244 0.00000 0.02944 0.02921 1.96279 A42 1.91978 -0.00046 0.00000 -0.01629 -0.01555 1.90422 A43 1.91294 -0.00032 0.00000 -0.00468 -0.00392 1.90902 A44 1.90925 0.00028 0.00000 -0.00008 -0.00020 1.90905 A45 1.95773 0.00008 0.00000 0.00797 0.00691 1.96465 A46 1.85777 0.00006 0.00000 0.00339 0.00323 1.86100 A47 1.92353 -0.00050 0.00000 -0.00591 -0.00544 1.91809 A48 1.89985 0.00042 0.00000 -0.00088 -0.00072 1.89912 A49 1.90300 -0.00161 0.00000 -0.00312 -0.00339 1.89961 A50 1.92779 -0.00049 0.00000 -0.00764 -0.00718 1.92062 A51 1.94228 0.00363 0.00000 0.01466 0.01438 1.95665 A52 1.86401 0.00071 0.00000 0.00704 0.00698 1.87098 A53 1.90919 -0.00097 0.00000 -0.00599 -0.00633 1.90287 A54 1.91580 -0.00142 0.00000 -0.00533 -0.00480 1.91100 A55 1.85739 -0.00363 0.00000 -0.06681 -0.06818 1.78921 A56 1.93040 0.00019 0.00000 -0.00718 -0.00921 1.92118 A57 1.98510 0.00251 0.00000 0.05371 0.05492 2.04002 A58 1.92734 0.00033 0.00000 -0.01204 -0.01146 1.91588 A59 1.92642 0.00081 0.00000 0.02795 0.02755 1.95397 A60 1.83837 -0.00010 0.00000 0.00522 0.00499 1.84336 D1 1.71921 0.00699 0.00000 0.26543 0.26677 1.98597 D2 -1.58322 0.00751 0.00000 0.23652 0.23905 -1.34417 D3 -1.69863 0.00256 0.00000 0.20875 0.20863 -1.49001 D4 1.28213 0.00308 0.00000 0.17985 0.18091 1.46304 D5 -0.65420 0.00066 0.00000 -0.09564 -0.09201 -0.74621 D6 -2.74806 0.00235 0.00000 -0.03679 -0.03576 -2.78382 D7 1.47063 0.00068 0.00000 -0.07406 -0.07334 1.39729 D8 2.20607 -0.00350 0.00000 -0.14812 -0.14507 2.06100 D9 0.11222 -0.00181 0.00000 -0.08927 -0.08882 0.02340 D10 -1.95228 -0.00348 0.00000 -0.12654 -0.12640 -2.07869 D11 -1.03331 0.00400 0.00000 0.35081 0.35146 -0.68185 D12 1.99290 0.00607 0.00000 0.29849 0.29884 2.29174 D13 2.22743 0.00682 0.00000 0.26722 0.26521 2.49264 D14 -1.02955 0.00889 0.00000 0.21490 0.21260 -0.81695 D15 2.72959 -0.00470 0.00000 -0.06902 -0.06966 2.65993 D16 -1.52296 -0.00554 0.00000 -0.10000 -0.09954 -1.62250 D17 0.55219 -0.00776 0.00000 -0.13425 -0.13503 0.41717 D18 -0.29220 -0.00211 0.00000 -0.15768 -0.15764 -0.44985 D19 1.73843 -0.00295 0.00000 -0.18866 -0.18752 1.55092 D20 -2.46960 -0.00517 0.00000 -0.22291 -0.22301 -2.69260 D21 0.06173 -0.00348 0.00000 -0.09211 -0.09073 -0.02900 D22 -2.89592 -0.00239 0.00000 -0.05144 -0.04883 -2.94474 D23 -2.94945 -0.00545 0.00000 -0.04405 -0.04667 -2.99612 D24 0.37609 -0.00437 0.00000 -0.00338 -0.00477 0.37132 D25 0.37792 -0.00271 0.00000 -0.12309 -0.12656 0.25135 D26 -1.73119 -0.00021 0.00000 -0.07844 -0.08032 -1.81151 D27 2.54237 -0.00089 0.00000 -0.06799 -0.07020 2.47217 D28 -2.88307 -0.00321 0.00000 -0.17440 -0.17725 -3.06032 D29 1.29101 -0.00071 0.00000 -0.12975 -0.13100 1.16000 D30 -0.71862 -0.00139 0.00000 -0.11931 -0.12088 -0.83950 D31 1.57306 -0.00002 0.00000 -0.07171 -0.07078 1.50228 D32 -2.65436 0.00098 0.00000 -0.04770 -0.04649 -2.70084 D33 -0.56746 -0.00139 0.00000 -0.10283 -0.09954 -0.66700 D34 -1.73152 -0.00386 0.00000 -0.11039 -0.11054 -1.84207 D35 0.32424 -0.00286 0.00000 -0.08638 -0.08625 0.23799 D36 2.41114 -0.00523 0.00000 -0.14150 -0.13930 2.27184 D37 2.64795 0.00064 0.00000 0.01872 0.01919 2.66715 D38 -1.60149 0.00042 0.00000 0.01519 0.01619 -1.58530 D39 0.48718 -0.00090 0.00000 -0.00095 0.00018 0.48735 D40 0.47187 -0.00101 0.00000 -0.03392 -0.03453 0.43734 D41 2.50561 -0.00123 0.00000 -0.03745 -0.03753 2.46808 D42 -1.68891 -0.00255 0.00000 -0.05359 -0.05354 -1.74245 D43 -1.54165 -0.00112 0.00000 -0.03393 -0.03443 -1.57608 D44 0.49209 -0.00134 0.00000 -0.03746 -0.03744 0.45466 D45 2.58076 -0.00266 0.00000 -0.05360 -0.05345 2.52731 D46 3.09641 0.00200 0.00000 0.04284 0.04200 3.13841 D47 1.06465 0.00196 0.00000 0.04190 0.04112 1.10577 D48 -1.05387 0.00265 0.00000 0.05222 0.05221 -1.00166 D49 0.94645 -0.00023 0.00000 0.01674 0.01670 0.96315 D50 -1.08531 -0.00027 0.00000 0.01580 0.01582 -1.06949 D51 3.07936 0.00042 0.00000 0.02613 0.02691 3.10627 D52 -1.09208 0.00035 0.00000 0.02297 0.02231 -1.06976 D53 -3.12384 0.00031 0.00000 0.02203 0.02143 -3.10240 D54 1.04083 0.00099 0.00000 0.03236 0.03252 1.07335 D55 0.59492 0.00232 0.00000 0.04656 0.04336 0.63828 D56 2.67254 -0.00011 0.00000 -0.00448 -0.00707 2.66546 D57 -1.57784 0.00060 0.00000 -0.00716 -0.00970 -1.58754 D58 2.72601 0.00203 0.00000 0.05047 0.04936 2.77537 D59 -1.47956 -0.00040 0.00000 -0.00057 -0.00108 -1.48064 D60 0.55325 0.00031 0.00000 -0.00325 -0.00371 0.54954 D61 -1.52562 0.00218 0.00000 0.04944 0.04826 -1.47736 D62 0.55199 -0.00025 0.00000 -0.00160 -0.00218 0.54981 D63 2.58480 0.00046 0.00000 -0.00428 -0.00480 2.58000 D64 -2.65155 0.00117 0.00000 0.05028 0.04959 -2.60195 D65 1.60090 0.00112 0.00000 0.04890 0.04805 1.64895 D66 -0.50899 0.00034 0.00000 0.04486 0.04456 -0.46443 D67 1.47144 0.00031 0.00000 0.00768 0.00807 1.47952 D68 -0.55929 0.00026 0.00000 0.00630 0.00653 -0.55276 D69 -2.66918 -0.00051 0.00000 0.00226 0.00304 -2.66615 D70 -0.57348 -0.00051 0.00000 -0.00060 -0.00017 -0.57365 D71 -2.60422 -0.00056 0.00000 -0.00199 -0.00172 -2.60593 D72 1.56908 -0.00133 0.00000 -0.00603 -0.00521 1.56387 D73 -1.01395 0.00070 0.00000 0.01177 0.01129 -1.00265 D74 -3.05710 0.00108 0.00000 0.00950 0.00897 -3.04814 D75 1.09352 0.00073 0.00000 0.01154 0.01027 1.10379 D76 1.12261 -0.00003 0.00000 0.00708 0.00714 1.12975 D77 -0.92054 0.00035 0.00000 0.00480 0.00481 -0.91573 D78 -3.05310 0.00001 0.00000 0.00684 0.00612 -3.04699 D79 -3.12925 0.00001 0.00000 0.00733 0.00756 -3.12170 D80 1.11078 0.00039 0.00000 0.00505 0.00523 1.11601 D81 -1.02178 0.00004 0.00000 0.00709 0.00653 -1.01525 D82 -0.48181 0.00227 0.00000 0.03816 0.03830 -0.44350 D83 1.61403 0.00050 0.00000 -0.01734 -0.01613 1.59790 D84 -2.64354 0.00106 0.00000 -0.00147 -0.00044 -2.64398 D85 1.62202 0.00194 0.00000 0.03967 0.03904 1.66105 D86 -2.56533 0.00017 0.00000 -0.01583 -0.01540 -2.58073 D87 -0.53971 0.00073 0.00000 0.00003 0.00029 -0.53943 D88 -2.62129 0.00142 0.00000 0.04163 0.04106 -2.58023 D89 -0.52545 -0.00036 0.00000 -0.01387 -0.01338 -0.53883 D90 1.50016 0.00020 0.00000 0.00200 0.00231 1.50247 Item Value Threshold Converged? Maximum Force 0.029666 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.576296 0.001800 NO RMS Displacement 0.117353 0.001200 NO Predicted change in Energy=-4.047906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576834 -0.510121 -1.262465 2 6 0 -1.208801 -0.985887 -0.756257 3 6 0 -0.632305 0.221568 -0.382879 4 6 0 0.735747 0.469132 -0.644843 5 1 0 1.994015 -0.355624 -2.243898 6 1 0 -0.967471 -1.482112 -1.685194 7 6 0 -2.233588 -1.591135 0.154431 8 1 0 -2.947731 -2.219431 -0.407374 9 1 0 -1.683717 -2.290601 0.829850 10 6 0 -2.933596 -0.564287 1.065820 11 1 0 -3.944552 -0.908266 1.340234 12 1 0 -2.357859 -0.492697 2.012688 13 6 0 -2.972825 0.826644 0.432401 14 1 0 -3.482997 1.535721 1.109061 15 1 0 -3.575800 0.800052 -0.496901 16 6 0 -1.556244 1.322486 0.097585 17 1 0 -1.624244 2.033020 -0.755356 18 1 0 -1.118699 1.894634 0.936285 19 6 0 1.584919 1.592257 -0.121110 20 1 0 1.819426 2.385576 -0.847426 21 1 0 1.045834 2.084831 0.713606 22 6 0 2.866623 0.897292 0.437770 23 1 0 3.260901 1.483279 1.284138 24 1 0 3.652118 0.896766 -0.339673 25 6 0 2.603334 -0.569497 0.886108 26 1 0 1.803872 -0.571458 1.648309 27 1 0 3.505557 -0.987156 1.359489 28 6 0 2.169712 -1.484316 -0.312191 29 1 0 3.062517 -1.959608 -0.762743 30 1 0 1.524663 -2.316048 0.016508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.870951 0.000000 3 C 2.487838 1.389138 0.000000 4 C 1.431022 2.431206 1.414737 0.000000 5 H 1.077552 3.587246 3.270183 2.195550 0.000000 6 H 2.756258 1.080464 2.170458 2.791172 3.217378 7 C 4.206602 1.498621 2.477640 3.701417 5.015086 8 H 4.911681 2.160377 3.364561 4.566484 5.591730 9 H 4.263694 2.107975 2.981135 3.955332 5.168923 10 C 5.076202 2.544137 2.830590 4.178325 5.939623 11 H 6.117047 3.447555 3.900849 5.267158 6.958303 12 H 5.119448 3.038195 3.037507 4.190225 6.089016 13 C 5.035763 2.794630 2.551241 3.878372 5.764532 14 H 5.950756 3.874260 3.475533 4.691651 6.694563 15 H 5.371432 2.976496 3.001967 4.326758 5.950666 16 C 3.876127 2.485629 1.515430 2.555902 4.571972 17 H 4.119664 3.047359 2.098581 2.833287 4.584013 18 H 4.228859 3.342188 2.185388 2.823294 4.986603 19 C 2.392227 3.854233 2.619809 1.502265 2.909953 20 H 2.935331 4.532685 3.302987 2.210917 3.081362 21 H 3.304633 4.083281 2.736820 2.133546 3.949899 22 C 2.556397 4.645551 3.656852 2.428169 3.085869 23 H 3.646219 5.498930 4.419040 3.335545 4.175357 24 H 2.671644 5.229384 4.337516 2.963313 2.818486 25 C 2.381931 4.171704 3.564474 2.628772 3.195927 26 H 2.920259 3.876839 3.269491 2.735373 3.902821 27 H 3.289708 5.167355 4.649598 3.716177 3.958281 28 C 1.484446 3.443831 3.281210 2.445991 2.244171 29 H 2.134944 4.380905 4.307381 3.365492 2.430695 30 H 2.213565 3.136610 3.354329 2.969344 3.028694 6 7 8 9 10 6 H 0.000000 7 C 2.235880 0.000000 8 H 2.469391 1.104709 0.000000 9 H 2.737172 1.117050 1.770176 0.000000 10 C 3.503731 1.541123 2.215852 2.144304 0.000000 11 H 4.283168 2.190853 2.401445 2.698651 1.102568 12 H 4.072647 2.162204 3.030884 2.255223 1.110475 13 C 3.719678 2.543500 3.159814 3.396613 1.528872 14 H 4.821105 3.499939 4.085003 4.237465 2.171116 15 H 3.663836 2.818429 3.085411 3.859065 2.171623 16 C 3.375015 2.991858 3.838801 3.688748 2.528734 17 H 3.694876 3.785963 4.467219 4.605444 3.431777 18 H 4.277551 3.742307 4.698543 4.224543 3.058909 19 C 4.291014 4.979046 5.929235 5.163806 5.145529 20 H 4.840213 5.765836 6.642704 6.078807 5.912142 21 H 4.746654 4.957823 5.977611 5.158330 4.793511 22 C 4.986865 5.681962 6.650935 5.569738 6.014416 23 H 5.957316 6.396692 7.424176 6.236809 6.527785 24 H 5.367504 6.409004 7.298855 6.324415 6.890698 25 C 4.493897 4.997490 5.933776 4.619975 5.539848 26 H 4.429658 4.424081 5.433174 3.973487 4.773148 27 H 5.433513 5.895315 6.803325 5.376620 6.459702 28 C 3.424480 4.429243 5.170849 4.099179 5.365550 29 H 4.161697 5.387551 6.026348 5.017235 6.422144 30 H 3.130810 3.830009 4.493475 3.309966 4.903651 11 12 13 14 15 11 H 0.000000 12 H 1.772706 0.000000 13 C 2.185938 2.148522 0.000000 14 H 2.497908 2.489369 1.104959 0.000000 15 H 2.535625 3.074510 1.108101 1.768879 0.000000 16 C 3.496348 2.757734 1.537746 2.186534 2.169091 17 H 4.292609 3.818312 2.164435 2.679239 2.322839 18 H 4.000609 2.897156 2.198246 2.397619 3.047864 19 C 6.242051 4.944252 4.654629 5.215390 5.234676 20 H 6.989899 5.823608 5.199412 5.715399 5.634289 21 H 5.852798 4.462778 4.220394 4.579107 4.947270 22 C 7.103984 5.630954 5.839877 6.416845 6.510597 23 H 7.592179 6.000477 6.325817 6.746374 7.097843 24 H 7.986841 6.601821 6.670149 7.308691 7.230275 25 C 6.572352 5.088076 5.766160 6.443995 6.478431 26 H 5.766518 4.178395 5.123470 5.716815 5.951792 27 H 7.450552 5.920372 6.791082 7.434212 7.535643 28 C 6.359762 5.185294 5.686883 6.564580 6.185739 29 H 7.390998 6.263810 6.754029 7.652759 7.194001 30 H 5.800553 4.731102 5.502443 6.411432 5.999033 16 17 18 19 20 16 C 0.000000 17 H 1.112201 0.000000 18 H 1.105539 1.770981 0.000000 19 C 3.160302 3.300798 2.918744 0.000000 20 H 3.663106 3.462894 3.472063 1.100856 0.000000 21 H 2.780550 3.047926 2.184253 1.109051 1.767968 22 C 4.456261 4.783441 4.138357 1.561438 2.227855 23 H 4.963733 5.322255 4.412608 2.189866 2.726822 24 H 5.243993 5.413304 5.038304 2.191983 2.415188 25 C 4.637182 5.228758 4.464077 2.593229 3.514556 26 H 4.157180 4.930810 3.889731 2.803649 3.869494 27 H 5.705145 6.317348 5.465122 3.540395 4.369077 28 C 4.682820 5.192509 4.877463 3.137483 3.922403 29 H 5.731078 6.156855 5.935018 3.900094 4.520295 30 H 4.768385 5.424554 5.056006 3.911192 4.789420 21 22 23 24 25 21 H 0.000000 22 C 2.191257 0.000000 23 H 2.365141 1.102350 0.000000 24 H 3.051821 1.105179 1.770257 0.000000 25 C 3.082372 1.556212 2.191965 2.180003 0.000000 26 H 2.916190 2.179924 2.545093 3.086060 1.104578 27 H 3.988045 2.192931 2.483663 2.541219 1.101152 28 C 3.879971 2.592332 3.541974 2.804966 1.568708 29 H 4.754377 3.105074 4.010305 2.947115 2.204987 30 H 4.481402 3.507688 4.365352 3.869769 2.229390 26 27 28 29 30 26 H 0.000000 27 H 1.775374 0.000000 28 C 2.193333 2.196854 0.000000 29 H 3.053574 2.376093 1.107249 0.000000 30 H 2.405062 2.737425 1.102683 1.760476 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.647412 -0.668823 -1.089256 2 6 0 -1.184750 -0.997984 -0.753293 3 6 0 -0.590235 0.225227 -0.470428 4 6 0 0.802209 0.399199 -0.650184 5 1 0 2.142075 -0.638435 -2.046075 6 1 0 -0.894959 -1.602540 -1.600605 7 6 0 -2.297452 -1.465108 0.135277 8 1 0 -2.992224 -2.129955 -0.408462 9 1 0 -1.827340 -2.101147 0.924106 10 6 0 -3.021997 -0.321248 0.871263 11 1 0 -4.063350 -0.600682 1.101821 12 1 0 -2.515751 -0.161827 1.846689 13 6 0 -2.959033 0.990394 0.088271 14 1 0 -3.489566 1.786413 0.641284 15 1 0 -3.491945 0.878483 -0.876804 16 6 0 -1.503000 1.401276 -0.187062 17 1 0 -1.479334 2.013416 -1.115348 18 1 0 -1.106620 2.050014 0.615583 19 6 0 1.653938 1.547042 -0.187786 20 1 0 1.972916 2.246206 -0.976016 21 1 0 1.074296 2.146658 0.543288 22 6 0 2.862117 0.879653 0.542271 23 1 0 3.215361 1.544341 1.347617 24 1 0 3.702515 0.767506 -0.166655 25 6 0 2.508443 -0.518689 1.126523 26 1 0 1.655161 -0.410288 1.819526 27 1 0 3.355806 -0.908453 1.711842 28 6 0 2.129106 -1.548229 0.005366 29 1 0 3.033383 -2.098581 -0.319280 30 1 0 1.429034 -2.317386 0.371710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7847637 0.6061543 0.5311230 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4473606020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.004046 0.011576 0.010510 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.105252348340 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026079114 0.002465683 0.005277150 2 6 0.005754292 0.015713445 0.009961884 3 6 -0.010730930 -0.011318132 -0.001123137 4 6 0.011062403 -0.005647344 -0.027043714 5 1 0.009855550 0.006636676 0.006917514 6 1 0.007919413 -0.006797339 0.007105471 7 6 -0.001781474 0.000528393 -0.004701106 8 1 -0.002149782 0.002767842 0.000570388 9 1 0.000255952 -0.002362248 -0.003066436 10 6 0.003008586 -0.001304800 0.000878401 11 1 -0.000258095 0.000098793 -0.001266515 12 1 -0.001425830 -0.000691822 0.000989280 13 6 0.000116589 0.000770386 -0.001762880 14 1 0.000727631 0.000624322 -0.000268933 15 1 -0.000370810 -0.000661033 0.000288125 16 6 0.006285509 -0.002302323 0.005873357 17 1 0.000467362 0.002241379 0.000880463 18 1 -0.000816150 -0.002232452 0.000935998 19 6 -0.005095057 0.000726432 -0.000436436 20 1 0.001734680 -0.002208120 -0.000783954 21 1 0.000030600 0.001579823 -0.000955885 22 6 0.000070168 0.000376448 0.003147715 23 1 -0.000157636 -0.000610765 0.000468879 24 1 0.000006628 0.000612228 0.000018104 25 6 0.002780718 -0.000068849 -0.001434138 26 1 -0.000049880 -0.000601735 0.000076241 27 1 0.000287859 0.000599686 -0.000105803 28 6 0.000690091 -0.001217434 -0.001405401 29 1 -0.000628088 -0.001075094 -0.000084666 30 1 -0.001511184 0.003357953 0.001050033 ------------------------------------------------------------------- Cartesian Forces: Max 0.027043714 RMS 0.005597043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019587117 RMS 0.002700479 Search for a saddle point. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.14156 0.00100 0.00150 0.00189 0.00259 Eigenvalues --- 0.00277 0.00369 0.00768 0.01093 0.01667 Eigenvalues --- 0.02505 0.02591 0.02987 0.03069 0.03072 Eigenvalues --- 0.03136 0.03161 0.03187 0.03305 0.03365 Eigenvalues --- 0.03403 0.03470 0.04001 0.04080 0.04523 Eigenvalues --- 0.04606 0.04998 0.05712 0.06020 0.06567 Eigenvalues --- 0.06641 0.06654 0.06786 0.06862 0.07104 Eigenvalues --- 0.07139 0.07236 0.07312 0.07672 0.08023 Eigenvalues --- 0.08593 0.09119 0.09269 0.09566 0.09577 Eigenvalues --- 0.10256 0.12203 0.12306 0.12901 0.15251 Eigenvalues --- 0.15783 0.16895 0.17050 0.23781 0.24278 Eigenvalues --- 0.24327 0.24394 0.25007 0.25136 0.25309 Eigenvalues --- 0.25323 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25867 0.25949 0.27334 0.27394 0.27436 Eigenvalues --- 0.27503 0.30510 0.30862 0.33455 0.33593 Eigenvalues --- 0.34401 0.34511 0.36299 0.36824 0.41610 Eigenvalues --- 0.42217 0.48352 0.60561 0.65220 Eigenvectors required to have negative eigenvalues: A10 A7 A9 A12 D11 1 -0.47805 -0.45270 0.32437 0.31248 -0.22464 A11 D12 D23 A8 D3 1 0.15708 -0.14965 -0.13962 0.13464 -0.13209 RFO step: Lambda0=2.903892588D-06 Lambda=-2.18538905D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11477223 RMS(Int)= 0.00692073 Iteration 2 RMS(Cart)= 0.01564230 RMS(Int)= 0.00145150 Iteration 3 RMS(Cart)= 0.00015511 RMS(Int)= 0.00144709 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00144709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70424 -0.01959 0.00000 -0.05499 -0.05381 2.65043 R2 2.03628 -0.00153 0.00000 0.00397 0.00397 2.04025 R3 2.80520 -0.00079 0.00000 0.02059 0.02101 2.82621 R4 2.62509 -0.01528 0.00000 -0.05727 -0.05890 2.56619 R5 2.04178 -0.00122 0.00000 0.01184 0.01184 2.05362 R6 2.83198 -0.00271 0.00000 0.00293 0.00210 2.83409 R7 2.67347 -0.00308 0.00000 0.03447 0.03447 2.70793 R8 2.86375 -0.00328 0.00000 -0.02886 -0.03000 2.83375 R9 2.83887 -0.00126 0.00000 -0.01519 -0.01396 2.82490 R10 2.08760 -0.00047 0.00000 -0.00151 -0.00151 2.08608 R11 2.11092 -0.00025 0.00000 0.00109 0.00109 2.11200 R12 2.91230 -0.00133 0.00000 -0.00320 -0.00216 2.91014 R13 2.08355 -0.00011 0.00000 0.00187 0.00187 2.08542 R14 2.09849 0.00006 0.00000 -0.00009 -0.00009 2.09840 R15 2.88915 0.00061 0.00000 0.00265 0.00423 2.89338 R16 2.08807 -0.00010 0.00000 -0.00013 -0.00013 2.08794 R17 2.09401 -0.00002 0.00000 0.00108 0.00108 2.09508 R18 2.90592 -0.00026 0.00000 0.00231 0.00306 2.90897 R19 2.10175 0.00073 0.00000 0.00563 0.00563 2.10738 R20 2.08917 -0.00077 0.00000 -0.00303 -0.00303 2.08614 R21 2.08032 -0.00070 0.00000 -0.00296 -0.00296 2.07735 R22 2.09580 -0.00003 0.00000 -0.00229 -0.00229 2.09351 R23 2.95069 0.00049 0.00000 0.01387 0.01355 2.96424 R24 2.08314 -0.00002 0.00000 -0.00221 -0.00221 2.08093 R25 2.08849 -0.00001 0.00000 -0.00053 -0.00053 2.08795 R26 2.94082 -0.00016 0.00000 0.00619 0.00515 2.94596 R27 2.08735 0.00009 0.00000 0.00184 0.00184 2.08919 R28 2.08088 -0.00004 0.00000 -0.00165 -0.00165 2.07923 R29 2.96443 -0.00018 0.00000 0.00730 0.00604 2.97047 R30 2.09240 -0.00001 0.00000 -0.00357 -0.00357 2.08883 R31 2.08377 -0.00134 0.00000 -0.00633 -0.00633 2.07744 A1 2.12062 0.00013 0.00000 0.01162 0.00481 2.12542 A2 1.99056 0.00105 0.00000 -0.01056 -0.01119 1.97936 A3 2.12060 -0.00237 0.00000 -0.04979 -0.05404 2.06656 A4 2.13838 -0.00093 0.00000 0.01559 0.01858 2.15697 A5 2.06179 0.00470 0.00000 0.04072 0.03481 2.09659 A6 2.08255 -0.00376 0.00000 -0.05613 -0.05324 2.02931 A7 2.09860 -0.00475 0.00000 -0.07850 -0.07648 2.02212 A8 2.05291 0.00505 0.00000 0.08643 0.08140 2.13431 A9 2.11899 -0.00016 0.00000 -0.00241 0.00011 2.11911 A10 2.12766 -0.00254 0.00000 -0.06081 -0.06382 2.06384 A11 1.90692 0.00455 0.00000 0.04903 0.04691 1.95383 A12 2.23050 -0.00247 0.00000 -0.01396 -0.01788 2.21262 A13 1.94198 0.00130 0.00000 0.00897 0.01039 1.95236 A14 1.85846 -0.00026 0.00000 -0.01501 -0.01382 1.84464 A15 1.98327 -0.00196 0.00000 0.00607 0.00204 1.98531 A16 1.84376 -0.00033 0.00000 -0.00274 -0.00324 1.84052 A17 1.96716 0.00074 0.00000 -0.00622 -0.00568 1.96149 A18 1.85796 0.00053 0.00000 0.00744 0.00920 1.86716 A19 1.93456 0.00084 0.00000 0.00022 0.00068 1.93524 A20 1.88779 -0.00073 0.00000 -0.00264 -0.00152 1.88627 A21 1.95285 -0.00016 0.00000 0.01399 0.01125 1.96409 A22 1.85801 -0.00020 0.00000 -0.00388 -0.00429 1.85372 A23 1.94273 -0.00043 0.00000 -0.01584 -0.01483 1.92791 A24 1.88380 0.00066 0.00000 0.00783 0.00844 1.89224 A25 1.91979 -0.00018 0.00000 -0.00381 -0.00270 1.91709 A26 1.91727 -0.00040 0.00000 -0.01019 -0.01080 1.90647 A27 1.93898 0.00104 0.00000 0.02274 0.02189 1.96088 A28 1.85223 0.00026 0.00000 0.00347 0.00329 1.85551 A29 1.93023 0.00025 0.00000 -0.00295 -0.00324 1.92699 A30 1.90330 -0.00102 0.00000 -0.01047 -0.00967 1.89363 A31 1.97842 -0.00319 0.00000 -0.02061 -0.02396 1.95446 A32 1.83200 0.00167 0.00000 0.02170 0.02330 1.85530 A33 1.95540 0.00090 0.00000 0.00640 0.00675 1.96215 A34 1.89299 -0.00110 0.00000 -0.01908 -0.01811 1.87489 A35 1.94581 0.00214 0.00000 0.01531 0.01646 1.96227 A36 1.84977 -0.00036 0.00000 -0.00353 -0.00401 1.84575 A37 2.01436 -0.00028 0.00000 0.00595 0.00472 2.01908 A38 1.89619 0.00158 0.00000 0.01551 0.01538 1.91156 A39 1.82971 -0.00164 0.00000 -0.02160 -0.01969 1.81001 A40 1.85465 -0.00001 0.00000 0.00330 0.00349 1.85814 A41 1.96279 0.00070 0.00000 -0.00006 -0.00013 1.96266 A42 1.90422 -0.00029 0.00000 -0.00269 -0.00364 1.90059 A43 1.90902 0.00197 0.00000 0.00808 0.00853 1.91755 A44 1.90905 -0.00084 0.00000 -0.01062 -0.01040 1.89865 A45 1.96465 -0.00179 0.00000 0.00286 0.00176 1.96641 A46 1.86100 -0.00025 0.00000 0.00275 0.00260 1.86360 A47 1.91809 -0.00039 0.00000 -0.00535 -0.00546 1.91263 A48 1.89912 0.00137 0.00000 0.00217 0.00291 1.90204 A49 1.89961 0.00060 0.00000 -0.00757 -0.00749 1.89212 A50 1.92062 -0.00070 0.00000 -0.00590 -0.00573 1.91488 A51 1.95665 0.00009 0.00000 0.02247 0.02191 1.97857 A52 1.87098 0.00003 0.00000 0.00244 0.00234 1.87332 A53 1.90287 -0.00148 0.00000 -0.01731 -0.01716 1.88571 A54 1.91100 0.00144 0.00000 0.00478 0.00497 1.91597 A55 1.78921 -0.00047 0.00000 -0.00574 -0.00521 1.78401 A56 1.92118 0.00100 0.00000 0.00379 0.00343 1.92462 A57 2.04002 -0.00106 0.00000 -0.00562 -0.00566 2.03436 A58 1.91588 -0.00038 0.00000 -0.00307 -0.00308 1.91280 A59 1.95397 0.00031 0.00000 -0.00516 -0.00552 1.94845 A60 1.84336 0.00059 0.00000 0.01501 0.01511 1.85848 D1 1.98597 0.00754 0.00000 0.30042 0.30134 2.28731 D2 -1.34417 0.00499 0.00000 0.16788 0.16977 -1.17440 D3 -1.49001 0.00335 0.00000 0.13731 0.13654 -1.35346 D4 1.46304 0.00080 0.00000 0.00478 0.00497 1.46801 D5 -0.74621 0.00006 0.00000 0.00489 0.00331 -0.74290 D6 -2.78382 0.00031 0.00000 0.00976 0.00808 -2.77573 D7 1.39729 -0.00052 0.00000 -0.00925 -0.01076 1.38652 D8 2.06100 -0.00359 0.00000 -0.14514 -0.14329 1.91771 D9 0.02340 -0.00335 0.00000 -0.14027 -0.13852 -0.11512 D10 -2.07869 -0.00418 0.00000 -0.15928 -0.15736 -2.23605 D11 -0.68185 0.00418 0.00000 0.17051 0.17178 -0.51008 D12 2.29174 0.00513 0.00000 0.20701 0.20888 2.50062 D13 2.49264 0.00418 0.00000 0.16491 0.16669 2.65934 D14 -0.81695 0.00513 0.00000 0.20141 0.20380 -0.61315 D15 2.65993 -0.00405 0.00000 -0.14769 -0.14799 2.51193 D16 -1.62250 -0.00393 0.00000 -0.15488 -0.15448 -1.77698 D17 0.41717 -0.00454 0.00000 -0.15203 -0.15097 0.26620 D18 -0.44985 -0.00410 0.00000 -0.15443 -0.15397 -0.60381 D19 1.55092 -0.00398 0.00000 -0.16162 -0.16046 1.39046 D20 -2.69260 -0.00459 0.00000 -0.15877 -0.15694 -2.84955 D21 -0.02900 -0.00232 0.00000 -0.10763 -0.10529 -0.13429 D22 -2.94474 -0.00005 0.00000 0.04553 0.04184 -2.90290 D23 -2.99612 -0.00379 0.00000 -0.15380 -0.15010 3.13696 D24 0.37132 -0.00152 0.00000 -0.00063 -0.00297 0.36835 D25 0.25135 -0.00416 0.00000 -0.13067 -0.13163 0.11972 D26 -1.81151 -0.00218 0.00000 -0.11024 -0.11134 -1.92285 D27 2.47217 -0.00313 0.00000 -0.12145 -0.12345 2.34871 D28 -3.06032 -0.00366 0.00000 -0.10132 -0.09962 3.12325 D29 1.16000 -0.00168 0.00000 -0.08089 -0.07933 1.08067 D30 -0.83950 -0.00263 0.00000 -0.09210 -0.09145 -0.93095 D31 1.50228 -0.00129 0.00000 -0.02569 -0.02478 1.47750 D32 -2.70084 -0.00032 0.00000 -0.00621 -0.00558 -2.70642 D33 -0.66700 -0.00076 0.00000 -0.01312 -0.01286 -0.67986 D34 -1.84207 -0.00397 0.00000 -0.17404 -0.17540 -2.01747 D35 0.23799 -0.00300 0.00000 -0.15456 -0.15620 0.08179 D36 2.27184 -0.00344 0.00000 -0.16147 -0.16348 2.10836 D37 2.66715 0.00043 0.00000 0.01029 0.00947 2.67662 D38 -1.58530 0.00023 0.00000 0.00418 0.00379 -1.58151 D39 0.48735 0.00048 0.00000 0.02045 0.02003 0.50738 D40 0.43734 -0.00033 0.00000 -0.00203 -0.00180 0.43554 D41 2.46808 -0.00053 0.00000 -0.00815 -0.00748 2.46060 D42 -1.74245 -0.00028 0.00000 0.00813 0.00876 -1.73369 D43 -1.57608 -0.00064 0.00000 0.00004 -0.00043 -1.57651 D44 0.45466 -0.00084 0.00000 -0.00607 -0.00611 0.44855 D45 2.52731 -0.00059 0.00000 0.01020 0.01013 2.53744 D46 3.13841 0.00124 0.00000 0.02590 0.02519 -3.11959 D47 1.10577 0.00127 0.00000 0.02988 0.02903 1.13480 D48 -1.00166 0.00214 0.00000 0.03500 0.03426 -0.96740 D49 0.96315 0.00058 0.00000 0.02709 0.02717 0.99032 D50 -1.06949 0.00061 0.00000 0.03107 0.03101 -1.03847 D51 3.10627 0.00149 0.00000 0.03619 0.03624 -3.14068 D52 -1.06976 0.00067 0.00000 0.03591 0.03560 -1.03417 D53 -3.10240 0.00070 0.00000 0.03990 0.03944 -3.06296 D54 1.07335 0.00157 0.00000 0.04501 0.04467 1.11802 D55 0.63828 0.00037 0.00000 0.02169 0.01952 0.65781 D56 2.66546 -0.00013 0.00000 0.02417 0.02311 2.68857 D57 -1.58754 -0.00003 0.00000 0.01704 0.01642 -1.57112 D58 2.77537 0.00104 0.00000 0.03047 0.02908 2.80444 D59 -1.48064 0.00053 0.00000 0.03296 0.03266 -1.44798 D60 0.54954 0.00064 0.00000 0.02582 0.02597 0.57551 D61 -1.47736 0.00089 0.00000 0.02681 0.02557 -1.45180 D62 0.54981 0.00038 0.00000 0.02929 0.02915 0.57897 D63 2.58000 0.00049 0.00000 0.02216 0.02246 2.60246 D64 -2.60195 -0.00055 0.00000 0.00906 0.00877 -2.59318 D65 1.64895 -0.00089 0.00000 0.00720 0.00676 1.65571 D66 -0.46443 -0.00086 0.00000 0.00996 0.00913 -0.45530 D67 1.47952 0.00052 0.00000 0.01689 0.01666 1.49618 D68 -0.55276 0.00018 0.00000 0.01503 0.01465 -0.53811 D69 -2.66615 0.00021 0.00000 0.01779 0.01703 -2.64912 D70 -0.57365 0.00030 0.00000 0.01458 0.01477 -0.55889 D71 -2.60593 -0.00005 0.00000 0.01271 0.01275 -2.59318 D72 1.56387 -0.00001 0.00000 0.01548 0.01513 1.57900 D73 -1.00265 -0.00117 0.00000 -0.01907 -0.01889 -1.02155 D74 -3.04814 -0.00115 0.00000 -0.01421 -0.01414 -3.06228 D75 1.10379 -0.00256 0.00000 -0.03155 -0.03165 1.07214 D76 1.12975 -0.00015 0.00000 -0.01056 -0.01065 1.11910 D77 -0.91573 -0.00013 0.00000 -0.00570 -0.00590 -0.92163 D78 -3.04699 -0.00154 0.00000 -0.02304 -0.02341 -3.07040 D79 -3.12170 0.00012 0.00000 -0.00901 -0.00892 -3.13062 D80 1.11601 0.00013 0.00000 -0.00415 -0.00417 1.11183 D81 -1.01525 -0.00127 0.00000 -0.02149 -0.02168 -1.03693 D82 -0.44350 -0.00058 0.00000 0.02334 0.02386 -0.41964 D83 1.59790 0.00016 0.00000 0.02340 0.02380 1.62171 D84 -2.64398 0.00084 0.00000 0.03690 0.03719 -2.60680 D85 1.66105 -0.00077 0.00000 0.01653 0.01663 1.67769 D86 -2.58073 -0.00003 0.00000 0.01660 0.01658 -2.56415 D87 -0.53943 0.00065 0.00000 0.03010 0.02996 -0.50947 D88 -2.58023 -0.00077 0.00000 0.01226 0.01242 -2.56782 D89 -0.53883 -0.00002 0.00000 0.01232 0.01236 -0.52647 D90 1.50247 0.00066 0.00000 0.02582 0.02575 1.52822 Item Value Threshold Converged? Maximum Force 0.019587 0.000450 NO RMS Force 0.002700 0.000300 NO Maximum Displacement 0.443970 0.001800 NO RMS Displacement 0.119804 0.001200 NO Predicted change in Energy=-1.907161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506107 -0.524057 -1.290335 2 6 0 -1.090154 -0.967673 -0.723492 3 6 0 -0.610816 0.254515 -0.376251 4 6 0 0.744592 0.524883 -0.754655 5 1 0 2.074421 -0.406761 -2.200783 6 1 0 -0.747495 -1.523126 -1.592422 7 6 0 -2.176055 -1.608776 0.088301 8 1 0 -2.879767 -2.178311 -0.543388 9 1 0 -1.665937 -2.370657 0.727364 10 6 0 -2.897255 -0.634875 1.038528 11 1 0 -3.926743 -0.975368 1.243613 12 1 0 -2.366258 -0.648315 2.013675 13 6 0 -2.903986 0.802530 0.511160 14 1 0 -3.410835 1.465347 1.235428 15 1 0 -3.501111 0.846406 -0.421935 16 6 0 -1.486722 1.321789 0.208883 17 1 0 -1.580305 2.112719 -0.571689 18 1 0 -1.023847 1.814988 1.081338 19 6 0 1.603995 1.645558 -0.264590 20 1 0 1.909547 2.378992 -1.024290 21 1 0 1.062807 2.211883 0.518801 22 6 0 2.828433 0.915951 0.390357 23 1 0 3.216582 1.515284 1.228650 24 1 0 3.641168 0.845997 -0.354873 25 6 0 2.475730 -0.517335 0.891928 26 1 0 1.654650 -0.437489 1.627929 27 1 0 3.341931 -0.951850 1.412995 28 6 0 2.007380 -1.482228 -0.257210 29 1 0 2.875866 -2.044780 -0.645914 30 1 0 1.289724 -2.230226 0.108851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694193 0.000000 3 C 2.433739 1.357971 0.000000 4 C 1.402545 2.365372 1.432975 0.000000 5 H 1.079655 3.537166 3.313111 2.174326 0.000000 6 H 2.483570 1.086730 2.158185 2.668805 3.095091 7 C 4.078672 1.499734 2.477425 3.713927 4.975067 8 H 4.746617 2.168132 3.330873 4.526352 5.516278 9 H 4.188425 2.098778 3.036902 4.048602 5.140157 10 C 4.982517 2.545797 2.832034 4.221799 5.938243 11 H 6.011691 3.451927 3.889980 5.297659 6.942705 12 H 5.091869 3.036859 3.099746 4.326364 6.126960 13 C 4.945112 2.819215 2.519215 3.871885 5.796685 14 H 5.874821 3.891339 3.450178 4.702390 6.737980 15 H 5.263508 3.032250 2.950632 4.270840 5.985089 16 C 3.822541 2.503643 1.499555 2.557777 4.634233 17 H 4.122496 3.122837 2.105000 2.821320 4.728504 18 H 4.182897 3.317380 2.174910 2.857029 5.030681 19 C 2.401867 3.781270 2.617796 1.494875 2.860447 20 H 2.942998 4.504315 3.359403 2.206252 3.028488 21 H 3.309812 4.035853 2.726430 2.137503 3.908554 22 C 2.578157 4.488209 3.585194 2.409643 3.005346 23 H 3.664685 5.340778 4.337536 3.320411 4.093873 24 H 2.703816 5.080421 4.292979 2.941614 2.726074 25 C 2.387988 3.940547 3.425025 2.606587 3.120599 26 H 2.923324 3.652974 3.102893 2.725999 3.851777 27 H 3.295641 4.920182 4.503435 3.691289 3.868216 28 C 1.495565 3.174413 3.144106 2.422928 2.222296 29 H 2.145721 4.110412 4.185263 3.340258 2.396463 30 H 2.217105 2.819690 3.165646 2.938271 3.045518 6 7 8 9 10 6 H 0.000000 7 C 2.207475 0.000000 8 H 2.465019 1.103907 0.000000 9 H 2.635005 1.117625 1.767821 0.000000 10 C 3.511745 1.539981 2.210194 2.150792 0.000000 11 H 4.295433 2.191086 2.395121 2.706397 1.103558 12 H 4.048409 2.160029 3.023764 2.260864 1.110428 13 C 3.805809 2.554033 3.161972 3.413007 1.531109 14 H 4.901131 3.505826 4.089311 4.244729 2.171052 15 H 3.816690 2.836200 3.090264 3.877918 2.166053 16 C 3.447419 3.012960 3.841508 3.732974 2.550774 17 H 3.867149 3.826229 4.483563 4.668569 3.446220 18 H 4.285833 3.746447 4.693677 4.249376 3.084366 19 C 4.163316 5.000400 5.899476 5.273178 5.211501 20 H 4.754911 5.816554 6.628560 6.197705 6.036883 21 H 4.656689 5.027225 5.995493 5.337529 4.904716 22 C 4.761068 5.613411 6.559716 5.578058 5.967301 23 H 5.736226 6.335668 7.344946 6.260257 6.483698 24 H 5.138544 6.329486 7.190588 6.299481 6.847300 25 C 4.191991 4.845221 5.787946 4.540406 5.376269 26 H 4.161679 4.291465 5.320340 3.946448 4.594147 27 H 5.107082 5.712664 6.636351 5.249937 6.258445 28 C 3.061667 4.199586 4.944759 3.905375 5.143188 29 H 3.781104 5.123581 5.758095 4.756056 6.176901 30 H 2.746740 3.521115 4.220518 3.022948 4.576050 11 12 13 14 15 11 H 0.000000 12 H 1.770613 0.000000 13 C 2.177944 2.156768 0.000000 14 H 2.494658 2.482816 1.104892 0.000000 15 H 2.504810 3.074781 1.108671 1.771465 0.000000 16 C 3.507321 2.812858 1.539363 2.185547 2.163720 17 H 4.282216 3.863307 2.154365 2.652471 2.305530 18 H 4.029792 2.956210 2.210225 2.417375 3.055293 19 C 6.303411 5.120083 4.651276 5.237466 5.169672 20 H 7.103337 6.056099 5.292725 5.852140 5.655694 21 H 5.964858 4.708914 4.209724 4.591769 4.855807 22 C 7.066649 5.662765 5.734813 6.320161 6.381832 23 H 7.565095 6.038670 6.203560 6.627609 6.949765 24 H 7.946433 6.628133 6.602343 7.255577 7.142594 25 C 6.428463 4.971953 5.552330 6.220986 6.269661 26 H 5.620405 4.044867 4.854480 5.425309 5.694927 27 H 7.270685 5.747727 6.550009 7.174553 7.309440 28 C 6.141921 4.998104 5.471017 6.346119 5.982738 29 H 7.140689 6.041804 6.546196 7.441979 7.005352 30 H 5.483966 4.415541 5.191017 6.084545 5.718348 16 17 18 19 20 16 C 0.000000 17 H 1.115178 0.000000 18 H 1.103937 1.769404 0.000000 19 C 3.143490 3.233004 2.957327 0.000000 20 H 3.764709 3.529139 3.654665 1.099287 0.000000 21 H 2.718164 2.860952 2.197294 1.107840 1.768057 22 C 4.337994 4.668485 4.015692 1.568607 2.232950 23 H 4.816475 5.158321 4.253559 2.201630 2.744098 24 H 5.180680 5.377302 4.976345 2.190325 2.407635 25 C 4.421533 5.050820 4.209827 2.602991 3.518689 26 H 3.870008 4.669777 3.542140 2.814832 3.877088 27 H 5.471307 6.128537 5.179325 3.547005 4.368821 28 C 4.504276 5.088618 4.674578 3.153700 3.937894 29 H 5.576436 6.094897 5.752301 3.921946 4.543864 30 H 4.509486 5.249893 4.760472 3.906395 4.786761 21 22 23 24 25 21 H 0.000000 22 C 2.193940 0.000000 23 H 2.372316 1.101179 0.000000 24 H 3.045800 1.104898 1.770808 0.000000 25 C 3.095837 1.558937 2.189471 2.184361 0.000000 26 H 2.932510 2.177419 2.532267 3.086275 1.105552 27 H 4.000400 2.190468 2.477185 2.539125 1.100281 28 C 3.891127 2.616244 3.557390 2.845950 1.571906 29 H 4.771051 3.137202 4.037837 3.004493 2.204123 30 H 4.466753 3.513588 4.358391 3.899676 2.225716 26 27 28 29 30 26 H 0.000000 27 H 1.776987 0.000000 28 C 2.183952 2.202705 0.000000 29 H 3.040579 2.377145 1.105361 0.000000 30 H 2.377956 2.747105 1.099332 1.766326 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.581937 -0.721184 -1.085871 2 6 0 -1.079311 -0.951887 -0.734854 3 6 0 -0.552637 0.270891 -0.467431 4 6 0 0.846870 0.420997 -0.736254 5 1 0 2.237935 -0.734744 -1.943272 6 1 0 -0.696603 -1.615830 -1.505371 7 6 0 -2.275757 -1.439105 0.026944 8 1 0 -2.955328 -2.031598 -0.610038 9 1 0 -1.878837 -2.156285 0.786676 10 6 0 -3.013830 -0.329387 0.798512 11 1 0 -4.078363 -0.586342 0.934834 12 1 0 -2.576592 -0.268914 1.817441 13 6 0 -2.875391 1.041376 0.130577 14 1 0 -3.400731 1.805843 0.730906 15 1 0 -3.380134 1.019408 -0.856288 16 6 0 -1.404652 1.443125 -0.081940 17 1 0 -1.372810 2.150098 -0.943796 18 1 0 -0.991569 1.999418 0.777465 19 6 0 1.731213 1.536473 -0.279854 20 1 0 2.153815 2.165699 -1.076041 21 1 0 1.159840 2.213455 0.385382 22 6 0 2.838533 0.812030 0.562497 23 1 0 3.187653 1.474307 1.370023 24 1 0 3.709610 0.616245 -0.088419 25 6 0 2.345635 -0.536775 1.169178 26 1 0 1.467779 -0.331679 1.809139 27 1 0 3.129185 -0.962065 1.813999 28 6 0 1.920724 -1.590551 0.082949 29 1 0 2.781338 -2.240361 -0.159774 30 1 0 1.123804 -2.252679 0.450421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7655767 0.6357692 0.5522185 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2838952658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.003711 0.007141 0.011830 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.896728679876E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0021 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 -0.000780480 0.001888144 0.001414320 2 6 -0.016765750 -0.004859434 0.002261547 3 6 0.006084220 0.004292077 0.000092450 4 6 0.001541351 -0.003525875 -0.014615453 5 1 0.005438824 0.003742051 0.004047566 6 1 0.006128863 -0.003600523 0.005788991 7 6 0.000501799 -0.000760998 -0.000219241 8 1 -0.001619044 0.002941084 -0.000462208 9 1 -0.001091006 -0.002112499 -0.002051793 10 6 0.003379154 -0.000118269 0.001549924 11 1 0.000042752 -0.000367338 -0.001217130 12 1 -0.001193789 0.000076144 0.000409815 13 6 -0.000643785 0.000745624 -0.000814445 14 1 0.000568710 0.000441058 -0.000142732 15 1 -0.000656557 -0.000328499 0.000309629 16 6 -0.001915459 -0.000627788 0.002574589 17 1 0.001777969 0.001602608 0.001471310 18 1 -0.001036195 -0.002699838 0.001699777 19 6 -0.001126612 0.002123158 0.001090642 20 1 0.001979198 -0.001839185 -0.000779378 21 1 -0.000143276 0.001753354 -0.001278332 22 6 -0.001382910 -0.000966936 0.000728191 23 1 -0.000743304 0.000072512 0.000301185 24 1 0.000214575 0.000172223 0.000303189 25 6 0.001476043 0.000465392 -0.000762213 26 1 0.000474003 -0.000367748 0.000755712 27 1 0.000377108 0.000082614 -0.000425076 28 6 0.001081324 0.001014899 -0.002435862 29 1 -0.001023660 -0.001256912 -0.000566759 30 1 -0.000944065 0.002018901 0.000971784 ------------------------------------------------------------------- Cartesian Forces: Max 0.016765750 RMS 0.003092674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013930453 RMS 0.002416554 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14071 0.00110 0.00154 0.00204 0.00274 Eigenvalues --- 0.00343 0.00470 0.01077 0.01216 0.01861 Eigenvalues --- 0.02497 0.02629 0.03062 0.03070 0.03102 Eigenvalues --- 0.03133 0.03166 0.03186 0.03316 0.03364 Eigenvalues --- 0.03409 0.03465 0.04016 0.04079 0.04564 Eigenvalues --- 0.04606 0.05029 0.05714 0.06025 0.06567 Eigenvalues --- 0.06652 0.06658 0.06785 0.06885 0.07105 Eigenvalues --- 0.07137 0.07236 0.07314 0.07668 0.08026 Eigenvalues --- 0.08618 0.09106 0.09351 0.09568 0.09576 Eigenvalues --- 0.10316 0.12198 0.12407 0.12852 0.15183 Eigenvalues --- 0.15700 0.16892 0.17023 0.23773 0.24277 Eigenvalues --- 0.24320 0.24394 0.25007 0.25136 0.25309 Eigenvalues --- 0.25323 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25854 0.25943 0.27335 0.27391 0.27440 Eigenvalues --- 0.27494 0.30493 0.30848 0.33435 0.33592 Eigenvalues --- 0.34386 0.34507 0.36303 0.36809 0.41613 Eigenvalues --- 0.42196 0.48318 0.60555 0.65527 Eigenvectors required to have negative eigenvalues: A10 A7 A9 A12 D11 1 0.45044 0.43700 -0.31963 -0.30019 0.24717 D12 D3 A11 D20 A8 1 0.18813 0.18265 -0.14806 -0.12194 -0.12173 RFO step: Lambda0=3.955350408D-03 Lambda=-7.53767358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15758613 RMS(Int)= 0.00737105 Iteration 2 RMS(Cart)= 0.01268920 RMS(Int)= 0.00117948 Iteration 3 RMS(Cart)= 0.00005791 RMS(Int)= 0.00117885 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00117885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65043 -0.00327 0.00000 0.00179 0.00210 2.65252 R2 2.04025 -0.00014 0.00000 0.00640 0.00640 2.04665 R3 2.82621 -0.00138 0.00000 0.00342 0.00385 2.83005 R4 2.56619 0.01080 0.00000 0.03921 0.03890 2.60509 R5 2.05362 -0.00086 0.00000 0.00244 0.00244 2.05606 R6 2.83409 -0.00084 0.00000 -0.00409 -0.00499 2.82909 R7 2.70793 0.01007 0.00000 -0.01162 -0.01162 2.69631 R8 2.83375 0.00259 0.00000 -0.00714 -0.00748 2.82627 R9 2.82490 0.00190 0.00000 -0.01118 -0.01068 2.81423 R10 2.08608 -0.00022 0.00000 0.00466 0.00466 2.09074 R11 2.11200 -0.00023 0.00000 -0.00714 -0.00714 2.10487 R12 2.91014 -0.00122 0.00000 -0.00334 -0.00354 2.90660 R13 2.08542 -0.00015 0.00000 0.00342 0.00342 2.08884 R14 2.09840 -0.00021 0.00000 -0.00386 -0.00386 2.09454 R15 2.89338 0.00011 0.00000 -0.00002 0.00162 2.89500 R16 2.08794 -0.00009 0.00000 0.00126 0.00126 2.08920 R17 2.09508 0.00008 0.00000 -0.00112 -0.00112 2.09397 R18 2.90897 -0.00028 0.00000 -0.00128 -0.00122 2.90775 R19 2.10738 -0.00004 0.00000 -0.00513 -0.00513 2.10225 R20 2.08614 -0.00030 0.00000 0.00513 0.00513 2.09127 R21 2.07735 -0.00014 0.00000 0.00383 0.00383 2.08118 R22 2.09351 0.00006 0.00000 -0.00516 -0.00516 2.08835 R23 2.96424 -0.00075 0.00000 0.00229 0.00207 2.96631 R24 2.08093 0.00001 0.00000 0.00042 0.00042 2.08135 R25 2.08795 -0.00006 0.00000 0.00148 0.00148 2.08944 R26 2.94596 -0.00184 0.00000 -0.00353 -0.00417 2.94179 R27 2.08919 0.00012 0.00000 0.00104 0.00104 2.09023 R28 2.07923 0.00006 0.00000 0.00119 0.00119 2.08042 R29 2.97047 -0.00020 0.00000 -0.00031 -0.00062 2.96985 R30 2.08883 0.00003 0.00000 -0.00241 -0.00241 2.08642 R31 2.07744 -0.00043 0.00000 0.00126 0.00126 2.07870 A1 2.12542 -0.00064 0.00000 -0.01500 -0.01965 2.10578 A2 1.97936 0.00193 0.00000 -0.01063 -0.01249 1.96688 A3 2.06656 -0.00170 0.00000 -0.03895 -0.04209 2.02447 A4 2.15697 -0.00190 0.00000 -0.02621 -0.02629 2.13067 A5 2.09659 0.00376 0.00000 0.02546 0.02381 2.12041 A6 2.02931 -0.00184 0.00000 -0.00098 -0.00169 2.02762 A7 2.02212 0.01393 0.00000 -0.08213 -0.08444 1.93768 A8 2.13431 -0.00669 0.00000 0.01666 0.01330 2.14761 A9 2.11911 -0.00719 0.00000 0.08111 0.07878 2.19789 A10 2.06384 0.01158 0.00000 -0.09426 -0.09466 1.96918 A11 1.95383 -0.00391 0.00000 0.03902 0.03931 1.99314 A12 2.21262 -0.00810 0.00000 0.05837 0.05867 2.27129 A13 1.95236 0.00018 0.00000 -0.01479 -0.01453 1.93784 A14 1.84464 0.00025 0.00000 0.02877 0.02911 1.87375 A15 1.98531 -0.00020 0.00000 -0.00755 -0.00943 1.97588 A16 1.84052 -0.00005 0.00000 0.00011 0.00010 1.84061 A17 1.96149 -0.00073 0.00000 -0.01624 -0.01722 1.94427 A18 1.86716 0.00066 0.00000 0.01543 0.01693 1.88408 A19 1.93524 -0.00047 0.00000 -0.01442 -0.01448 1.92076 A20 1.88627 0.00030 0.00000 0.00986 0.00987 1.89614 A21 1.96409 0.00024 0.00000 0.01088 0.01057 1.97466 A22 1.85372 0.00001 0.00000 -0.00003 0.00003 1.85375 A23 1.92791 -0.00050 0.00000 -0.01501 -0.01497 1.91293 A24 1.89224 0.00045 0.00000 0.00934 0.00925 1.90149 A25 1.91709 -0.00029 0.00000 -0.00574 -0.00590 1.91119 A26 1.90647 -0.00059 0.00000 0.00347 0.00412 1.91059 A27 1.96088 0.00149 0.00000 0.00351 0.00260 1.96348 A28 1.85551 0.00019 0.00000 -0.00061 -0.00072 1.85479 A29 1.92699 -0.00061 0.00000 -0.00688 -0.00673 1.92026 A30 1.89363 -0.00027 0.00000 0.00632 0.00668 1.90031 A31 1.95446 0.00283 0.00000 -0.00251 -0.00341 1.95105 A32 1.85530 -0.00037 0.00000 0.02885 0.02836 1.88366 A33 1.96215 -0.00121 0.00000 -0.01988 -0.01959 1.94257 A34 1.87489 -0.00040 0.00000 0.01894 0.02051 1.89540 A35 1.96227 -0.00136 0.00000 -0.02030 -0.02209 1.94018 A36 1.84575 0.00045 0.00000 0.00047 0.00070 1.84646 A37 2.01908 0.00006 0.00000 -0.01738 -0.01804 2.00103 A38 1.91156 -0.00027 0.00000 0.02764 0.02759 1.93915 A39 1.81001 0.00093 0.00000 -0.00916 -0.00912 1.80090 A40 1.85814 0.00024 0.00000 0.00070 0.00103 1.85917 A41 1.96266 -0.00152 0.00000 -0.01919 -0.01972 1.94294 A42 1.90059 0.00060 0.00000 0.02097 0.02085 1.92144 A43 1.91755 -0.00040 0.00000 -0.00319 -0.00295 1.91460 A44 1.89865 -0.00063 0.00000 -0.00641 -0.00625 1.89240 A45 1.96641 0.00152 0.00000 0.01344 0.01273 1.97914 A46 1.86360 0.00034 0.00000 0.00124 0.00112 1.86472 A47 1.91263 0.00011 0.00000 0.00108 0.00117 1.91380 A48 1.90204 -0.00101 0.00000 -0.00689 -0.00654 1.89550 A49 1.89212 0.00126 0.00000 -0.00137 -0.00149 1.89062 A50 1.91488 0.00028 0.00000 -0.00241 -0.00226 1.91262 A51 1.97857 -0.00260 0.00000 0.01131 0.01122 1.98979 A52 1.87332 -0.00050 0.00000 -0.00414 -0.00416 1.86916 A53 1.88571 0.00058 0.00000 -0.00174 -0.00179 1.88392 A54 1.91597 0.00108 0.00000 -0.00243 -0.00235 1.91362 A55 1.78401 0.00080 0.00000 0.01759 0.01817 1.80218 A56 1.92462 0.00020 0.00000 0.00460 0.00405 1.92866 A57 2.03436 -0.00099 0.00000 -0.01769 -0.01769 2.01667 A58 1.91280 -0.00034 0.00000 0.00967 0.00967 1.92247 A59 1.94845 -0.00001 0.00000 -0.01537 -0.01583 1.93262 A60 1.85848 0.00033 0.00000 0.00276 0.00292 1.86139 D1 2.28731 0.00482 0.00000 0.09493 0.09554 2.38285 D2 -1.17440 0.00174 0.00000 0.11736 0.11750 -1.05690 D3 -1.35346 0.00355 0.00000 -0.04962 -0.04872 -1.40218 D4 1.46801 0.00047 0.00000 -0.02719 -0.02676 1.44125 D5 -0.74290 -0.00136 0.00000 0.02947 0.02923 -0.71367 D6 -2.77573 -0.00148 0.00000 0.00726 0.00656 -2.76917 D7 1.38652 -0.00136 0.00000 0.01291 0.01241 1.39894 D8 1.91771 -0.00231 0.00000 -0.10273 -0.10143 1.81628 D9 -0.11512 -0.00242 0.00000 -0.12495 -0.12410 -0.23922 D10 -2.23605 -0.00230 0.00000 -0.11929 -0.11825 -2.35430 D11 -0.51008 0.00421 0.00000 -0.07580 -0.06966 -0.57973 D12 2.50062 0.00417 0.00000 0.06317 0.06234 2.56296 D13 2.65934 0.00320 0.00000 0.00158 0.00804 2.66738 D14 -0.61315 0.00316 0.00000 0.14055 0.14004 -0.47312 D15 2.51193 -0.00209 0.00000 -0.14710 -0.14716 2.36477 D16 -1.77698 -0.00192 0.00000 -0.13791 -0.13788 -1.91486 D17 0.26620 -0.00105 0.00000 -0.10483 -0.10349 0.16271 D18 -0.60381 -0.00301 0.00000 -0.07478 -0.07341 -0.67722 D19 1.39046 -0.00284 0.00000 -0.06558 -0.06412 1.32633 D20 -2.84955 -0.00198 0.00000 -0.03251 -0.02973 -2.87928 D21 -0.13429 -0.00357 0.00000 -0.07011 -0.07131 -0.20560 D22 -2.90290 -0.00170 0.00000 -0.08567 -0.08621 -2.98912 D23 3.13696 -0.00355 0.00000 -0.20266 -0.20211 2.93485 D24 0.36835 -0.00167 0.00000 -0.21822 -0.21701 0.15133 D25 0.11972 -0.00251 0.00000 -0.09919 -0.09897 0.02076 D26 -1.92285 -0.00332 0.00000 -0.13802 -0.13961 -2.06246 D27 2.34871 -0.00301 0.00000 -0.14543 -0.14679 2.20192 D28 3.12325 -0.00101 0.00000 0.03507 0.04037 -3.11957 D29 1.08067 -0.00182 0.00000 -0.00376 -0.00027 1.08040 D30 -0.93095 -0.00151 0.00000 -0.01117 -0.00746 -0.93840 D31 1.47750 -0.00203 0.00000 -0.05255 -0.05294 1.42456 D32 -2.70642 -0.00188 0.00000 -0.04253 -0.04326 -2.74969 D33 -0.67986 -0.00083 0.00000 -0.01080 -0.01136 -0.69121 D34 -2.01747 -0.00093 0.00000 -0.06236 -0.06156 -2.07903 D35 0.08179 -0.00078 0.00000 -0.05235 -0.05189 0.02990 D36 2.10836 0.00027 0.00000 -0.02062 -0.01998 2.08838 D37 2.67662 -0.00033 0.00000 0.01679 0.01635 2.69296 D38 -1.58151 -0.00040 0.00000 0.01458 0.01410 -1.56740 D39 0.50738 0.00051 0.00000 0.03940 0.03914 0.54652 D40 0.43554 0.00024 0.00000 0.05851 0.05879 0.49433 D41 2.46060 0.00017 0.00000 0.05630 0.05655 2.51715 D42 -1.73369 0.00108 0.00000 0.08112 0.08158 -1.65211 D43 -1.57651 0.00030 0.00000 0.05778 0.05790 -1.51862 D44 0.44855 0.00023 0.00000 0.05557 0.05565 0.50420 D45 2.53744 0.00113 0.00000 0.08038 0.08069 2.61813 D46 -3.11959 -0.00018 0.00000 -0.00192 -0.00198 -3.12157 D47 1.13480 0.00009 0.00000 0.00008 -0.00011 1.13469 D48 -0.96740 -0.00014 0.00000 -0.01251 -0.01310 -0.98050 D49 0.99032 0.00064 0.00000 0.02036 0.02053 1.01086 D50 -1.03847 0.00091 0.00000 0.02235 0.02240 -1.01607 D51 -3.14068 0.00068 0.00000 0.00977 0.00941 -3.13126 D52 -1.03417 0.00064 0.00000 0.02329 0.02350 -1.01066 D53 -3.06296 0.00091 0.00000 0.02529 0.02537 -3.03759 D54 1.11802 0.00068 0.00000 0.01270 0.01238 1.13040 D55 0.65781 -0.00023 0.00000 0.02741 0.02788 0.68569 D56 2.68857 0.00063 0.00000 0.07243 0.07339 2.76196 D57 -1.57112 0.00018 0.00000 0.07343 0.07432 -1.49680 D58 2.80444 0.00000 0.00000 0.01744 0.01721 2.82165 D59 -1.44798 0.00087 0.00000 0.06246 0.06271 -1.38526 D60 0.57551 0.00042 0.00000 0.06346 0.06365 0.63916 D61 -1.45180 -0.00026 0.00000 0.01654 0.01643 -1.43537 D62 0.57897 0.00060 0.00000 0.06156 0.06194 0.64090 D63 2.60246 0.00015 0.00000 0.06256 0.06287 2.66533 D64 -2.59318 0.00003 0.00000 0.00919 0.00916 -2.58403 D65 1.65571 0.00021 0.00000 0.01317 0.01302 1.66872 D66 -0.45530 0.00094 0.00000 0.01759 0.01742 -0.43788 D67 1.49618 0.00023 0.00000 0.04839 0.04828 1.54446 D68 -0.53811 0.00041 0.00000 0.05238 0.05213 -0.48598 D69 -2.64912 0.00113 0.00000 0.05680 0.05653 -2.59259 D70 -0.55889 0.00046 0.00000 0.04555 0.04571 -0.51318 D71 -2.59318 0.00064 0.00000 0.04953 0.04956 -2.54362 D72 1.57900 0.00137 0.00000 0.05396 0.05396 1.63296 D73 -1.02155 -0.00068 0.00000 -0.03726 -0.03728 -1.05882 D74 -3.06228 -0.00096 0.00000 -0.03018 -0.03020 -3.09248 D75 1.07214 -0.00073 0.00000 -0.03324 -0.03343 1.03871 D76 1.11910 -0.00007 0.00000 -0.03131 -0.03134 1.08776 D77 -0.92163 -0.00034 0.00000 -0.02422 -0.02426 -0.94590 D78 -3.07040 -0.00011 0.00000 -0.02728 -0.02749 -3.09790 D79 -3.13062 -0.00018 0.00000 -0.03313 -0.03306 3.11951 D80 1.11183 -0.00045 0.00000 -0.02604 -0.02598 1.08585 D81 -1.03693 -0.00022 0.00000 -0.02911 -0.02921 -1.06615 D82 -0.41964 -0.00083 0.00000 0.01568 0.01588 -0.40376 D83 1.62171 -0.00034 0.00000 0.03400 0.03437 1.65608 D84 -2.60680 -0.00015 0.00000 0.03417 0.03435 -2.57244 D85 1.67769 -0.00048 0.00000 0.01986 0.01984 1.69753 D86 -2.56415 0.00001 0.00000 0.03818 0.03833 -2.52582 D87 -0.50947 0.00021 0.00000 0.03835 0.03831 -0.47115 D88 -2.56782 -0.00016 0.00000 0.01260 0.01260 -2.55522 D89 -0.52647 0.00033 0.00000 0.03092 0.03108 -0.49538 D90 1.52822 0.00052 0.00000 0.03109 0.03107 1.55928 Item Value Threshold Converged? Maximum Force 0.013930 0.000450 NO RMS Force 0.002417 0.000300 NO Maximum Displacement 0.532566 0.001800 NO RMS Displacement 0.163286 0.001200 NO Predicted change in Energy=-3.443809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386503 -0.601473 -1.213558 2 6 0 -1.040450 -0.895539 -0.796382 3 6 0 -0.610321 0.352714 -0.399808 4 6 0 0.747742 0.570570 -0.779337 5 1 0 2.019191 -0.592290 -2.092536 6 1 0 -0.680850 -1.367926 -1.708152 7 6 0 -2.128496 -1.617047 -0.063674 8 1 0 -2.852565 -2.065850 -0.769619 9 1 0 -1.658733 -2.476728 0.466351 10 6 0 -2.835906 -0.742603 0.985464 11 1 0 -3.862986 -1.113226 1.157455 12 1 0 -2.303133 -0.847709 1.951705 13 6 0 -2.881959 0.739749 0.601498 14 1 0 -3.382581 1.313302 1.403165 15 1 0 -3.504411 0.866929 -0.306368 16 6 0 -1.483366 1.321881 0.331845 17 1 0 -1.593039 2.229732 -0.301680 18 1 0 -1.005731 1.664732 1.269392 19 6 0 1.678725 1.676631 -0.422001 20 1 0 2.047698 2.261455 -1.279167 21 1 0 1.197140 2.395768 0.265154 22 6 0 2.852234 0.934394 0.310076 23 1 0 3.281511 1.590716 1.083411 24 1 0 3.654459 0.738459 -0.425165 25 6 0 2.424047 -0.418464 0.950265 26 1 0 1.637870 -0.214489 1.701117 27 1 0 3.278001 -0.859213 1.487398 28 6 0 1.852428 -1.460059 -0.078415 29 1 0 2.653035 -2.142700 -0.413133 30 1 0 1.079589 -2.086699 0.390673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480043 0.000000 3 C 2.357959 1.378557 0.000000 4 C 1.403656 2.312444 1.426828 0.000000 5 H 1.083042 3.336672 3.266909 2.166407 0.000000 6 H 2.259651 1.088019 2.162716 2.580957 2.835416 7 C 3.835211 1.497091 2.509542 3.683828 4.729664 8 H 4.506793 2.157337 3.318715 4.462400 5.258850 9 H 3.951220 2.115875 3.139290 4.077853 4.860673 10 C 4.762810 2.534172 2.841114 4.204935 5.750535 11 H 5.782796 3.439706 3.892798 5.276849 6.740462 12 H 4.867539 3.024672 3.136279 4.333352 5.924830 13 C 4.828361 2.831853 2.512518 3.887165 5.749210 14 H 5.766955 3.899047 3.443671 4.730172 6.710466 15 H 5.186544 3.068797 2.940902 4.288628 5.985808 16 C 3.784668 2.527058 1.495596 2.603274 4.670073 17 H 4.210096 3.212072 2.120981 2.908647 4.921298 18 H 4.125956 3.289927 2.159623 2.910180 5.054390 19 C 2.429344 3.761666 2.644424 1.489224 2.838064 20 H 2.939020 4.442562 3.388456 2.190619 2.967531 21 H 3.347521 4.119025 2.807696 2.150411 3.893964 22 C 2.613181 4.441384 3.582119 2.397514 2.966019 23 H 3.697677 5.328643 4.344991 3.306133 4.055318 24 H 2.749655 4.984970 4.282265 2.933024 2.687958 25 C 2.406683 3.909107 3.409517 2.603788 3.074534 26 H 2.950979 3.724880 3.128893 2.749782 3.831442 27 H 3.307470 4.885283 4.488804 3.685726 3.804179 28 C 1.497600 3.033629 3.074829 2.415590 2.199435 29 H 2.149457 3.917158 4.108134 3.335579 2.371903 30 H 2.207634 2.706017 3.071057 2.922349 3.046709 6 7 8 9 10 6 H 0.000000 7 C 2.205005 0.000000 8 H 2.466635 1.106371 0.000000 9 H 2.629479 1.113847 1.766827 0.000000 10 C 3.505833 1.538106 2.198084 2.159260 0.000000 11 H 4.289821 2.180239 2.375300 2.682441 1.105366 12 H 4.036952 2.164285 3.031722 2.296787 1.108384 13 C 3.823828 2.562157 3.122852 3.443874 1.531966 14 H 4.916160 3.508745 4.052230 4.267739 2.167965 15 H 3.864204 2.849944 3.039851 3.896622 2.169406 16 C 3.469969 3.034786 3.816365 3.805033 2.553170 17 H 3.969055 3.891154 4.500822 4.769167 3.469328 18 H 4.262433 3.715877 4.635256 4.268838 3.037338 19 C 4.060924 5.046944 5.887239 5.401684 5.311830 20 H 4.560857 5.827590 6.557270 6.263773 6.164618 21 H 4.646092 5.222133 6.113665 5.651346 5.160783 22 C 4.675104 5.608673 6.535437 5.657650 5.968535 23 H 5.678617 6.393257 7.377742 6.428910 6.548035 24 H 4.987767 6.254731 7.093952 6.273934 6.805017 25 C 4.196313 4.815634 5.789173 4.597795 5.270049 26 H 4.281354 4.389439 5.449411 4.184491 4.561331 27 H 5.113005 5.675416 6.643338 5.294359 6.135584 28 C 3.013640 3.984046 4.793924 3.695760 4.860768 29 H 3.659527 4.823015 5.517665 4.413209 5.834794 30 H 2.832109 3.273961 4.099823 2.766995 4.182281 11 12 13 14 15 11 H 0.000000 12 H 1.770444 0.000000 13 C 2.169106 2.162896 0.000000 14 H 2.485800 2.477110 1.105557 0.000000 15 H 2.488446 3.079276 1.108080 1.771043 0.000000 16 C 3.503422 2.828972 1.538717 2.180554 2.167699 17 H 4.296173 3.879771 2.167279 2.636058 2.347467 18 H 3.986664 2.908808 2.195884 2.406411 3.059888 19 C 6.402229 5.278443 4.767088 5.392593 5.247274 20 H 7.229231 6.247813 5.491267 6.130403 5.806631 21 H 6.222067 5.061276 4.415266 4.841554 4.976803 22 C 7.071420 5.696372 5.744891 6.341241 6.386822 23 H 7.639413 6.155332 6.240572 6.677524 6.964488 24 H 7.902240 6.607446 6.616555 7.293365 7.161008 25 C 6.328697 4.851121 5.442131 6.076271 6.194996 26 H 5.600242 3.999409 4.748535 5.256220 5.625168 27 H 7.153117 5.600426 6.425465 7.006445 7.224837 28 C 5.857783 4.665303 5.264585 6.106712 5.844875 29 H 6.781231 5.642080 6.322511 7.188293 6.854445 30 H 5.095552 3.926160 4.871049 5.700536 5.497531 16 17 18 19 20 16 C 0.000000 17 H 1.112464 0.000000 18 H 1.106652 1.769865 0.000000 19 C 3.270008 3.320366 3.172894 0.000000 20 H 3.993317 3.769808 4.021774 1.101315 0.000000 21 H 2.888390 2.852010 2.528942 1.105108 1.768167 22 C 4.352936 4.670395 4.041977 1.569705 2.221274 23 H 4.831271 5.107646 4.291912 2.200584 2.748446 24 H 5.225963 5.456682 5.044490 2.187168 2.372870 25 C 4.321935 4.971648 4.025534 2.613052 3.506275 26 H 3.738643 4.519312 3.272076 2.843525 3.896197 27 H 5.363123 6.038991 4.976764 3.554433 4.348114 28 C 4.362915 5.053281 4.444095 3.160229 3.915303 29 H 5.446846 6.095878 5.542021 3.941656 4.529132 30 H 4.265046 5.123853 4.381089 3.896415 4.757314 21 22 23 24 25 21 H 0.000000 22 C 2.208386 0.000000 23 H 2.379550 1.101401 0.000000 24 H 3.043293 1.105683 1.772353 0.000000 25 C 3.145565 1.556731 2.188555 2.178117 0.000000 26 H 3.011590 2.174766 2.518309 3.081529 1.106101 27 H 4.052007 2.187325 2.483016 2.520352 1.100913 28 C 3.926174 2.623727 3.563614 2.863744 1.571576 29 H 4.814291 3.167210 4.070998 3.050258 2.210041 30 H 4.485764 3.503679 4.341857 3.908588 2.214434 26 27 28 29 30 26 H 0.000000 27 H 1.775212 0.000000 28 C 2.182709 2.201146 0.000000 29 H 3.036217 2.376960 1.104086 0.000000 30 H 2.352469 2.746368 1.100000 1.767759 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.423599 -0.834813 -1.015802 2 6 0 -1.047791 -0.858280 -0.810139 3 6 0 -0.529380 0.379723 -0.495470 4 6 0 0.871726 0.430276 -0.760393 5 1 0 2.128306 -0.976483 -1.825924 6 1 0 -0.659765 -1.455046 -1.632995 7 6 0 -2.263334 -1.395312 -0.120696 8 1 0 -2.964793 -1.847133 -0.847244 9 1 0 -1.931445 -2.234152 0.532642 10 6 0 -2.967190 -0.353919 0.765790 11 1 0 -4.037685 -0.608085 0.871975 12 1 0 -2.534313 -0.405553 1.784842 13 6 0 -2.828694 1.077747 0.238466 14 1 0 -3.336574 1.776116 0.928824 15 1 0 -3.353300 1.165647 -0.733596 16 6 0 -1.360018 1.496809 0.051310 17 1 0 -1.321128 2.339252 -0.674191 18 1 0 -0.933768 1.890798 0.993521 19 6 0 1.875458 1.477163 -0.422251 20 1 0 2.375401 1.932094 -1.291727 21 1 0 1.411238 2.305891 0.142526 22 6 0 2.899027 0.710943 0.488347 23 1 0 3.323546 1.402519 1.233056 24 1 0 3.738348 0.365645 -0.143195 25 6 0 2.281339 -0.521823 1.210954 26 1 0 1.457374 -0.168402 1.858747 27 1 0 3.035892 -0.980538 1.868402 28 6 0 1.698931 -1.608601 0.236497 29 1 0 2.452213 -2.393566 0.048345 30 1 0 0.828421 -2.108484 0.686308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7575233 0.6494603 0.5653372 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5379293811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.001740 -0.000139 0.015588 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.899005765453E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0021 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 0.016192072 0.002509314 0.001428351 2 6 -0.016833750 0.007502018 0.000233574 3 6 0.003500883 -0.007571600 0.001281414 4 6 -0.010160372 0.001644867 -0.008481792 5 1 0.001315538 0.001209399 0.000741918 6 1 0.002351127 -0.004497690 0.003199014 7 6 0.001513799 0.001212324 -0.000672091 8 1 -0.000815169 0.001934063 -0.000186997 9 1 -0.000247144 -0.001367271 -0.001462698 10 6 0.000454436 -0.000599980 0.001851096 11 1 0.000093862 -0.000472062 -0.000208583 12 1 -0.000256929 0.000320635 0.000385272 13 6 -0.000288997 0.000970451 -0.001143809 14 1 0.000218430 0.000562772 -0.000281976 15 1 -0.000227075 -0.000512011 0.000045468 16 6 0.001458997 -0.000631263 0.001573040 17 1 0.001109765 0.000471192 0.000928447 18 1 -0.000218972 -0.001803793 0.000427897 19 6 0.000253125 -0.000294899 0.000523157 20 1 0.000970296 -0.001065007 -0.000332681 21 1 -0.000529169 0.000207268 -0.000940595 22 6 -0.000726599 -0.000298305 0.000339400 23 1 -0.000720310 -0.000098283 0.000358629 24 1 0.000270505 0.000417823 0.000401743 25 6 0.000965476 0.000202834 -0.000248441 26 1 0.000430685 -0.000324827 0.000453188 27 1 0.000366709 0.000103949 -0.000530272 28 6 0.000406076 0.000083155 -0.000325106 29 1 -0.000638351 -0.000773484 -0.000147147 30 1 -0.000208945 0.000958411 0.000790578 ------------------------------------------------------------------- Cartesian Forces: Max 0.016833750 RMS 0.003233062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026702885 RMS 0.003755994 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12751 0.00109 0.00123 0.00192 0.00273 Eigenvalues --- 0.00340 0.00521 0.01074 0.01318 0.02000 Eigenvalues --- 0.02493 0.02683 0.03067 0.03070 0.03133 Eigenvalues --- 0.03154 0.03176 0.03207 0.03335 0.03366 Eigenvalues --- 0.03431 0.03482 0.04030 0.04082 0.04587 Eigenvalues --- 0.04614 0.05102 0.05715 0.06041 0.06569 Eigenvalues --- 0.06651 0.06657 0.06788 0.06876 0.07108 Eigenvalues --- 0.07147 0.07241 0.07326 0.07696 0.08213 Eigenvalues --- 0.08592 0.09177 0.09397 0.09568 0.09581 Eigenvalues --- 0.10464 0.12153 0.12702 0.13414 0.15117 Eigenvalues --- 0.15682 0.16876 0.16992 0.23770 0.24276 Eigenvalues --- 0.24333 0.24396 0.25011 0.25136 0.25309 Eigenvalues --- 0.25323 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25850 0.25951 0.27333 0.27386 0.27446 Eigenvalues --- 0.27491 0.30488 0.30854 0.33425 0.33606 Eigenvalues --- 0.34377 0.34514 0.36333 0.36828 0.41620 Eigenvalues --- 0.42207 0.48336 0.60635 0.65565 Eigenvectors required to have negative eigenvalues: A10 A7 A9 A12 D12 1 0.40168 0.39427 -0.27976 -0.26875 0.23558 D11 D19 D18 D20 D3 1 0.19048 -0.16456 -0.15875 -0.15789 0.15404 RFO step: Lambda0=1.083307312D-02 Lambda=-7.71992197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070667 RMS(Int)= 0.00091938 Iteration 2 RMS(Cart)= 0.00130831 RMS(Int)= 0.00019354 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00019354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65252 0.00552 0.00000 0.02387 0.02401 2.67653 R2 2.04665 0.00018 0.00000 -0.00152 -0.00152 2.04514 R3 2.83005 0.00190 0.00000 0.00213 0.00217 2.83222 R4 2.60509 0.00178 0.00000 0.01500 0.01486 2.61995 R5 2.05606 0.00005 0.00000 -0.00297 -0.00297 2.05309 R6 2.82909 -0.00112 0.00000 0.00296 0.00292 2.83201 R7 2.69631 0.01006 0.00000 -0.01765 -0.01765 2.67866 R8 2.82627 0.00060 0.00000 -0.00310 -0.00310 2.82317 R9 2.81423 0.00098 0.00000 -0.00003 0.00009 2.81432 R10 2.09074 -0.00013 0.00000 -0.00312 -0.00312 2.08762 R11 2.10487 0.00026 0.00000 0.00575 0.00575 2.11062 R12 2.90660 -0.00116 0.00000 0.00154 0.00160 2.90820 R13 2.08884 0.00004 0.00000 -0.00113 -0.00113 2.08771 R14 2.09454 0.00018 0.00000 0.00089 0.00089 2.09543 R15 2.89500 -0.00089 0.00000 0.00269 0.00266 2.89766 R16 2.08920 -0.00001 0.00000 -0.00068 -0.00068 2.08852 R17 2.09397 0.00003 0.00000 0.00050 0.00050 2.09447 R18 2.90775 -0.00099 0.00000 0.00011 0.00025 2.90800 R19 2.10225 -0.00025 0.00000 0.00164 0.00164 2.10389 R20 2.09127 -0.00029 0.00000 -0.00330 -0.00330 2.08797 R21 2.08118 0.00002 0.00000 -0.00079 -0.00079 2.08039 R22 2.08835 -0.00022 0.00000 0.00303 0.00303 2.09139 R23 2.96631 -0.00101 0.00000 -0.00567 -0.00571 2.96060 R24 2.08135 -0.00009 0.00000 0.00029 0.00029 2.08164 R25 2.08944 -0.00014 0.00000 -0.00029 -0.00029 2.08915 R26 2.94179 -0.00257 0.00000 -0.00423 -0.00433 2.93746 R27 2.09023 -0.00006 0.00000 0.00020 0.00020 2.09042 R28 2.08042 -0.00002 0.00000 0.00012 0.00012 2.08054 R29 2.96985 -0.00073 0.00000 -0.00565 -0.00578 2.96407 R30 2.08642 0.00006 0.00000 0.00119 0.00119 2.08761 R31 2.07870 -0.00006 0.00000 0.00397 0.00397 2.08266 A1 2.10578 -0.00039 0.00000 0.00571 0.00517 2.11095 A2 1.96688 0.00189 0.00000 0.01097 0.01059 1.97747 A3 2.02447 -0.00052 0.00000 0.01195 0.01163 2.03610 A4 2.13067 0.00126 0.00000 0.02149 0.02145 2.15213 A5 2.12041 0.00285 0.00000 -0.01930 -0.02000 2.10041 A6 2.02762 -0.00396 0.00000 -0.00546 -0.00536 2.02226 A7 1.93768 0.02670 0.00000 -0.00439 -0.00463 1.93305 A8 2.14761 -0.00687 0.00000 -0.00134 -0.00257 2.14504 A9 2.19789 -0.01984 0.00000 0.00579 0.00553 2.20342 A10 1.96918 0.02389 0.00000 -0.02098 -0.02144 1.94774 A11 1.99314 -0.00925 0.00000 0.00531 0.00446 1.99760 A12 2.27129 -0.01547 0.00000 -0.00341 -0.00395 2.26734 A13 1.93784 -0.00016 0.00000 0.00940 0.00935 1.94719 A14 1.87375 -0.00105 0.00000 -0.01660 -0.01635 1.85740 A15 1.97588 0.00157 0.00000 0.00387 0.00350 1.97939 A16 1.84061 0.00022 0.00000 0.00236 0.00235 1.84297 A17 1.94427 -0.00115 0.00000 0.00044 0.00069 1.94496 A18 1.88408 0.00049 0.00000 -0.00070 -0.00084 1.88324 A19 1.92076 0.00079 0.00000 0.00357 0.00358 1.92434 A20 1.89614 0.00068 0.00000 -0.00242 -0.00240 1.89374 A21 1.97466 -0.00247 0.00000 -0.00109 -0.00115 1.97351 A22 1.85375 -0.00042 0.00000 0.00021 0.00020 1.85395 A23 1.91293 0.00045 0.00000 0.00049 0.00064 1.91357 A24 1.90149 0.00109 0.00000 -0.00075 -0.00087 1.90062 A25 1.91119 -0.00006 0.00000 -0.00034 -0.00024 1.91095 A26 1.91059 0.00012 0.00000 -0.00439 -0.00429 1.90630 A27 1.96348 0.00001 0.00000 0.00661 0.00628 1.96976 A28 1.85479 -0.00001 0.00000 0.00117 0.00112 1.85591 A29 1.92026 0.00006 0.00000 0.00089 0.00097 1.92123 A30 1.90031 -0.00012 0.00000 -0.00433 -0.00421 1.89609 A31 1.95105 0.00434 0.00000 -0.00211 -0.00254 1.94852 A32 1.88366 -0.00163 0.00000 -0.01152 -0.01146 1.87220 A33 1.94257 -0.00142 0.00000 0.00850 0.00859 1.95116 A34 1.89540 -0.00085 0.00000 -0.00666 -0.00668 1.88872 A35 1.94018 -0.00134 0.00000 0.00811 0.00825 1.94843 A36 1.84646 0.00067 0.00000 0.00283 0.00284 1.84929 A37 2.00103 -0.00031 0.00000 0.00469 0.00450 2.00554 A38 1.93915 -0.00269 0.00000 -0.01809 -0.01793 1.92123 A39 1.80090 0.00465 0.00000 0.01665 0.01647 1.81736 A40 1.85917 0.00090 0.00000 0.00125 0.00124 1.86041 A41 1.94294 -0.00265 0.00000 0.00376 0.00366 1.94660 A42 1.92144 0.00002 0.00000 -0.00902 -0.00890 1.91254 A43 1.91460 -0.00059 0.00000 -0.00053 -0.00035 1.91425 A44 1.89240 -0.00055 0.00000 0.00354 0.00351 1.89591 A45 1.97914 0.00188 0.00000 -0.00649 -0.00673 1.97241 A46 1.86472 0.00033 0.00000 -0.00002 -0.00006 1.86466 A47 1.91380 0.00012 0.00000 0.00164 0.00162 1.91542 A48 1.89550 -0.00128 0.00000 0.00226 0.00241 1.89791 A49 1.89062 0.00168 0.00000 0.00202 0.00207 1.89270 A50 1.91262 0.00028 0.00000 0.00288 0.00291 1.91553 A51 1.98979 -0.00337 0.00000 -0.00904 -0.00919 1.98060 A52 1.86916 -0.00053 0.00000 -0.00024 -0.00027 1.86888 A53 1.88392 0.00090 0.00000 0.00319 0.00313 1.88705 A54 1.91362 0.00120 0.00000 0.00167 0.00181 1.91543 A55 1.80218 0.00152 0.00000 0.01403 0.01382 1.81600 A56 1.92866 0.00006 0.00000 -0.00491 -0.00484 1.92383 A57 2.01667 -0.00085 0.00000 -0.00543 -0.00540 2.01127 A58 1.92247 -0.00094 0.00000 -0.00493 -0.00475 1.91772 A59 1.93262 -0.00010 0.00000 0.00040 0.00038 1.93300 A60 1.86139 0.00026 0.00000 0.00065 0.00060 1.86199 D1 2.38285 0.00312 0.00000 -0.04899 -0.04903 2.33382 D2 -1.05690 -0.00227 0.00000 -0.10497 -0.10475 -1.16165 D3 -1.40218 0.00448 0.00000 -0.00100 -0.00105 -1.40323 D4 1.44125 -0.00092 0.00000 -0.05699 -0.05677 1.38448 D5 -0.71367 -0.00237 0.00000 0.02848 0.02860 -0.68507 D6 -2.76917 -0.00213 0.00000 0.02881 0.02885 -2.74032 D7 1.39894 -0.00190 0.00000 0.03574 0.03569 1.43463 D8 1.81628 -0.00108 0.00000 0.07164 0.07187 1.88815 D9 -0.23922 -0.00085 0.00000 0.07198 0.07212 -0.16711 D10 -2.35430 -0.00062 0.00000 0.07891 0.07896 -2.27534 D11 -0.57973 0.00294 0.00000 -0.06728 -0.06780 -0.64754 D12 2.56296 0.00152 0.00000 -0.12727 -0.12756 2.43540 D13 2.66738 0.00156 0.00000 -0.02859 -0.02861 2.63876 D14 -0.47312 0.00014 0.00000 -0.08858 -0.08837 -0.56149 D15 2.36477 -0.00024 0.00000 0.06615 0.06607 2.43084 D16 -1.91486 -0.00066 0.00000 0.06445 0.06437 -1.85049 D17 0.16271 0.00019 0.00000 0.05486 0.05461 0.21732 D18 -0.67722 -0.00182 0.00000 0.10104 0.10080 -0.57642 D19 1.32633 -0.00223 0.00000 0.09934 0.09911 1.42544 D20 -2.87928 -0.00138 0.00000 0.08975 0.08935 -2.78993 D21 -0.20560 -0.00697 0.00000 -0.03312 -0.03295 -0.23855 D22 -2.98912 -0.00373 0.00000 0.03308 0.03279 -2.95633 D23 2.93485 -0.00549 0.00000 0.02897 0.02926 2.96411 D24 0.15133 -0.00225 0.00000 0.09518 0.09500 0.24634 D25 0.02076 -0.00022 0.00000 0.07353 0.07353 0.09429 D26 -2.06246 -0.00072 0.00000 0.09036 0.09040 -1.97206 D27 2.20192 0.00022 0.00000 0.08907 0.08910 2.29102 D28 -3.11957 -0.00188 0.00000 0.00438 0.00424 -3.11533 D29 1.08040 -0.00238 0.00000 0.02120 0.02110 1.10150 D30 -0.93840 -0.00145 0.00000 0.01992 0.01980 -0.91860 D31 1.42456 -0.00077 0.00000 0.06417 0.06431 1.48887 D32 -2.74969 -0.00187 0.00000 0.05537 0.05553 -2.69416 D33 -0.69121 -0.00049 0.00000 0.04566 0.04578 -0.64543 D34 -2.07903 0.00133 0.00000 -0.00707 -0.00719 -2.08622 D35 0.02990 0.00024 0.00000 -0.01587 -0.01597 0.01393 D36 2.08838 0.00161 0.00000 -0.02559 -0.02572 2.06266 D37 2.69296 0.00030 0.00000 -0.01786 -0.01794 2.67503 D38 -1.56740 0.00063 0.00000 -0.01701 -0.01709 -1.58449 D39 0.54652 0.00088 0.00000 -0.02037 -0.02062 0.52590 D40 0.49433 0.00021 0.00000 -0.03397 -0.03400 0.46033 D41 2.51715 0.00053 0.00000 -0.03313 -0.03315 2.48400 D42 -1.65211 0.00079 0.00000 -0.03649 -0.03668 -1.68879 D43 -1.51862 0.00027 0.00000 -0.03664 -0.03671 -1.55533 D44 0.50420 0.00059 0.00000 -0.03580 -0.03586 0.46834 D45 2.61813 0.00085 0.00000 -0.03916 -0.03939 2.57874 D46 -3.12157 0.00029 0.00000 0.00196 0.00204 -3.11952 D47 1.13469 0.00027 0.00000 0.00323 0.00326 1.13795 D48 -0.98050 0.00034 0.00000 0.00740 0.00746 -0.97304 D49 1.01086 0.00067 0.00000 -0.00226 -0.00226 1.00859 D50 -1.01607 0.00065 0.00000 -0.00099 -0.00105 -1.01712 D51 -3.13126 0.00072 0.00000 0.00318 0.00315 -3.12811 D52 -1.01066 0.00031 0.00000 -0.00236 -0.00237 -1.01303 D53 -3.03759 0.00029 0.00000 -0.00109 -0.00115 -3.03874 D54 1.13040 0.00036 0.00000 0.00308 0.00304 1.13345 D55 0.68569 0.00067 0.00000 -0.03050 -0.03051 0.65518 D56 2.76196 0.00074 0.00000 -0.05029 -0.05033 2.71164 D57 -1.49680 0.00029 0.00000 -0.04625 -0.04625 -1.54305 D58 2.82165 0.00065 0.00000 -0.02571 -0.02572 2.79593 D59 -1.38526 0.00072 0.00000 -0.04549 -0.04554 -1.43081 D60 0.63916 0.00027 0.00000 -0.04145 -0.04147 0.59769 D61 -1.43537 0.00060 0.00000 -0.02627 -0.02624 -1.46161 D62 0.64090 0.00068 0.00000 -0.04606 -0.04606 0.59484 D63 2.66533 0.00022 0.00000 -0.04202 -0.04199 2.62334 D64 -2.58403 0.00102 0.00000 -0.03210 -0.03217 -2.61620 D65 1.66872 0.00126 0.00000 -0.03379 -0.03389 1.63483 D66 -0.43788 0.00206 0.00000 -0.03495 -0.03506 -0.47294 D67 1.54446 -0.00008 0.00000 -0.05012 -0.05015 1.49431 D68 -0.48598 0.00016 0.00000 -0.05181 -0.05187 -0.53785 D69 -2.59259 0.00096 0.00000 -0.05298 -0.05303 -2.64562 D70 -0.51318 0.00043 0.00000 -0.04827 -0.04829 -0.56147 D71 -2.54362 0.00067 0.00000 -0.04996 -0.05001 -2.59363 D72 1.63296 0.00147 0.00000 -0.05112 -0.05117 1.58179 D73 -1.05882 -0.00048 0.00000 0.02754 0.02746 -1.03137 D74 -3.09248 -0.00095 0.00000 0.02511 0.02500 -3.06747 D75 1.03871 -0.00031 0.00000 0.02722 0.02700 1.06570 D76 1.08776 0.00017 0.00000 0.02350 0.02347 1.11123 D77 -0.94590 -0.00031 0.00000 0.02107 0.02102 -0.92487 D78 -3.09790 0.00033 0.00000 0.02318 0.02302 -3.07488 D79 3.11951 -0.00010 0.00000 0.02566 0.02568 -3.13800 D80 1.08585 -0.00057 0.00000 0.02324 0.02323 1.10908 D81 -1.06615 0.00007 0.00000 0.02534 0.02522 -1.04093 D82 -0.40376 -0.00105 0.00000 -0.02243 -0.02241 -0.42617 D83 1.65608 -0.00060 0.00000 -0.02281 -0.02278 1.63330 D84 -2.57244 -0.00092 0.00000 -0.02482 -0.02475 -2.59719 D85 1.69753 -0.00043 0.00000 -0.02337 -0.02343 1.67410 D86 -2.52582 0.00002 0.00000 -0.02375 -0.02380 -2.54962 D87 -0.47115 -0.00030 0.00000 -0.02576 -0.02577 -0.49692 D88 -2.55522 0.00008 0.00000 -0.02098 -0.02102 -2.57624 D89 -0.49538 0.00054 0.00000 -0.02136 -0.02139 -0.51677 D90 1.55928 0.00021 0.00000 -0.02337 -0.02335 1.53593 Item Value Threshold Converged? Maximum Force 0.026703 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.172123 0.001800 NO RMS Displacement 0.040898 0.001200 NO Predicted change in Energy= 1.484817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366357 -0.602699 -1.214857 2 6 0 -1.036147 -0.877941 -0.821218 3 6 0 -0.603735 0.369597 -0.398342 4 6 0 0.740465 0.594093 -0.788214 5 1 0 1.952217 -0.630744 -2.124375 6 1 0 -0.746681 -1.319428 -1.770781 7 6 0 -2.090413 -1.614647 -0.052003 8 1 0 -2.811990 -2.111058 -0.725290 9 1 0 -1.567650 -2.440151 0.489019 10 6 0 -2.805949 -0.741986 0.994346 11 1 0 -3.824721 -1.126457 1.180884 12 1 0 -2.261290 -0.828274 1.956352 13 6 0 -2.878194 0.736835 0.595465 14 1 0 -3.381001 1.310339 1.395300 15 1 0 -3.511792 0.840576 -0.307986 16 6 0 -1.495727 1.344250 0.299014 17 1 0 -1.636055 2.211620 -0.384714 18 1 0 -1.024882 1.750473 1.212308 19 6 0 1.684078 1.674095 -0.386818 20 1 0 2.051235 2.300298 -1.214491 21 1 0 1.195264 2.357321 0.333653 22 6 0 2.855915 0.913864 0.322650 23 1 0 3.304393 1.560261 1.093666 24 1 0 3.646255 0.708838 -0.422683 25 6 0 2.409408 -0.431688 0.960144 26 1 0 1.616323 -0.221307 1.702063 27 1 0 3.252244 -0.882239 1.506752 28 6 0 1.843235 -1.459083 -0.081087 29 1 0 2.650785 -2.130798 -0.423226 30 1 0 1.073697 -2.098944 0.380444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.450048 0.000000 3 C 2.343783 1.386418 0.000000 4 C 1.416360 2.307450 1.417488 0.000000 5 H 1.082239 3.269502 3.242340 2.180343 0.000000 6 H 2.299496 1.086448 2.181015 2.615072 2.807733 7 C 3.784907 1.498634 2.503475 3.665298 4.648188 8 H 4.469161 2.164115 3.337204 4.465617 5.181354 9 H 3.858474 2.107064 3.100197 4.020616 4.742705 10 C 4.723147 2.539086 2.832833 4.188040 5.690250 11 H 5.741183 3.441847 3.886756 5.261041 6.674090 12 H 4.823616 3.036171 3.118808 4.308863 5.868985 13 C 4.804979 2.829775 2.509119 3.876807 5.709700 14 H 5.745437 3.898701 3.437347 4.718816 6.678258 15 H 5.167377 3.057045 2.947334 4.286380 5.943016 16 C 3.778086 2.530665 1.493955 2.597182 4.654216 17 H 4.198095 3.177391 2.111615 2.902938 4.897055 18 H 4.140842 3.323239 2.162955 2.907878 5.066238 19 C 2.443438 3.755159 2.633618 1.489272 2.898842 20 H 2.982691 4.448348 3.382688 2.193391 3.070618 21 H 3.344978 4.096321 2.779076 2.138785 3.942513 22 C 2.623486 4.434766 3.575645 2.410685 3.031570 23 H 3.709941 5.334032 4.349395 3.323955 4.121246 24 H 2.746927 4.959999 4.263577 2.930937 2.749546 25 C 2.418229 3.904388 3.400967 2.625710 3.124565 26 H 2.952350 3.719370 3.112801 2.762876 3.862913 27 H 3.322931 4.879525 4.479404 3.708836 3.865023 28 C 1.498747 3.029252 3.071219 2.435501 2.207499 29 H 2.147445 3.914271 4.104205 3.347771 2.373198 30 H 2.206668 2.717771 3.084474 2.954531 3.033402 6 7 8 9 10 6 H 0.000000 7 C 2.201583 0.000000 8 H 2.446473 1.104723 0.000000 9 H 2.652679 1.116890 1.769528 0.000000 10 C 3.495704 1.538953 2.198077 2.161598 0.000000 11 H 4.268944 2.183154 2.372459 2.701636 1.104767 12 H 4.052998 2.163578 3.023245 2.287433 1.108853 13 C 3.790868 2.563061 3.139948 3.438328 1.533375 14 H 4.886654 3.509395 4.065297 4.263305 2.168753 15 H 3.801476 2.848502 3.062026 3.895904 2.167668 16 C 3.455473 3.038410 3.836782 3.789850 2.559795 17 H 3.896211 3.867487 4.492700 4.733610 3.463271 18 H 4.289581 3.749383 4.675410 4.287082 3.071165 19 C 4.096966 5.017441 5.886984 5.316752 5.282557 20 H 4.608710 5.816479 6.584097 6.202429 6.142206 21 H 4.660287 5.169230 6.094740 5.538373 5.104109 22 C 4.727446 5.567755 6.509491 5.553830 5.937148 23 H 5.736625 6.363688 7.361883 6.332906 6.530427 24 H 5.022860 6.200431 7.053531 6.158907 6.763416 25 C 4.266959 4.761536 5.737941 4.480276 5.224692 26 H 4.341694 4.331055 5.391952 4.066009 4.508709 27 H 5.188908 5.613388 6.577761 5.166648 6.081442 28 C 3.095519 3.936831 4.744596 3.594670 4.825526 29 H 3.743929 4.783636 5.471155 4.327018 5.806398 30 H 2.923900 3.230038 4.039969 2.665506 4.155702 11 12 13 14 15 11 H 0.000000 12 H 1.770474 0.000000 13 C 2.170365 2.163828 0.000000 14 H 2.486129 2.478346 1.105197 0.000000 15 H 2.486739 3.078317 1.108346 1.771713 0.000000 16 C 3.508033 2.837731 1.538847 2.181113 2.164868 17 H 4.287669 3.887475 2.163019 2.650584 2.324659 18 H 4.014574 2.955036 2.200618 2.403851 3.053510 19 C 6.375551 5.226684 4.760007 5.381756 5.262892 20 H 7.211610 6.200006 5.479017 6.107391 5.822354 21 H 6.168854 4.972820 4.391763 4.813052 4.986842 22 C 7.037781 5.647106 5.743324 6.340890 6.399278 23 H 7.619076 6.117691 6.257045 6.696860 6.995923 24 H 7.858448 6.551458 6.603471 7.283487 7.160177 25 C 6.276607 4.792195 5.427447 6.062414 6.187683 26 H 5.540386 3.933058 4.726867 5.235770 5.609407 27 H 7.088671 5.532098 6.405788 6.987114 7.212042 28 C 5.816265 4.625603 5.250874 6.094429 5.832343 29 H 6.746409 5.611367 6.311153 7.178503 6.842491 30 H 5.057759 3.901311 4.868811 5.700656 5.490120 16 17 18 19 20 16 C 0.000000 17 H 1.113331 0.000000 18 H 1.104906 1.771064 0.000000 19 C 3.269606 3.363365 3.146666 0.000000 20 H 3.973118 3.780543 3.956534 1.100897 0.000000 21 H 2.875578 2.924662 2.463605 1.106714 1.769940 22 C 4.372937 4.728882 4.068414 1.566684 2.220925 23 H 4.870245 5.197874 4.335075 2.197774 2.728671 24 H 5.231115 5.492048 5.057442 2.187040 2.388261 25 C 4.340637 5.016123 4.076735 2.602832 3.510138 26 H 3.755579 4.566370 3.332227 2.821448 3.879939 27 H 5.381368 6.086467 5.031072 3.546773 4.356159 28 C 4.376280 5.066726 4.494465 3.152080 3.932024 29 H 5.458127 6.102055 5.590149 3.925947 4.540943 30 H 4.296993 5.148707 4.462515 3.898343 4.780452 21 22 23 24 25 21 H 0.000000 22 C 2.200330 0.000000 23 H 2.379359 1.101557 0.000000 24 H 3.049081 1.105528 1.772316 0.000000 25 C 3.105674 1.554438 2.187850 2.177797 0.000000 26 H 2.949434 2.174393 2.528579 3.082262 1.106205 27 H 4.012740 2.187502 2.477735 2.531697 1.100976 28 C 3.893176 2.611399 3.554077 2.840325 1.568520 29 H 4.778558 3.141397 4.043771 3.009068 2.204302 30 H 4.458169 3.500951 4.344476 3.891877 2.213576 26 27 28 29 30 26 H 0.000000 27 H 1.775167 0.000000 28 C 2.182476 2.199838 0.000000 29 H 3.038605 2.376019 1.104715 0.000000 30 H 2.359373 2.737701 1.102099 1.770341 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.401278 -0.824866 -1.029304 2 6 0 -1.041131 -0.845461 -0.837076 3 6 0 -0.526547 0.394465 -0.490747 4 6 0 0.861075 0.459076 -0.772888 5 1 0 2.055926 -0.994656 -1.874200 6 1 0 -0.717246 -1.402677 -1.711707 7 6 0 -2.222857 -1.405940 -0.105440 8 1 0 -2.930176 -1.900512 -0.795013 9 1 0 -1.830089 -2.216991 0.554387 10 6 0 -2.935500 -0.373979 0.786509 11 1 0 -3.998865 -0.646151 0.911751 12 1 0 -2.484513 -0.412664 1.798768 13 6 0 -2.829914 1.058665 0.250207 14 1 0 -3.339969 1.750850 0.944601 15 1 0 -3.372323 1.128335 -0.713831 16 6 0 -1.374967 1.508644 0.029530 17 1 0 -1.372417 2.313123 -0.740088 18 1 0 -0.945222 1.959833 0.941981 19 6 0 1.868145 1.485451 -0.385210 20 1 0 2.362622 1.991613 -1.228577 21 1 0 1.389296 2.277289 0.221841 22 6 0 2.896812 0.698146 0.495979 23 1 0 3.339667 1.375285 1.243501 24 1 0 3.723258 0.351040 -0.151090 25 6 0 2.269691 -0.532757 1.208633 26 1 0 1.441329 -0.180437 1.851577 27 1 0 3.015857 -1.000040 1.869716 28 6 0 1.695771 -1.603801 0.216800 29 1 0 2.460069 -2.375089 0.013428 30 1 0 0.831661 -2.124011 0.661004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7461020 0.6547416 0.5698274 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8092642155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003783 -0.001242 -0.001741 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.934403983805E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0021 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 0.009652447 0.003127192 0.001877809 2 6 -0.016174660 0.007242885 0.000887060 3 6 0.003813222 -0.005684476 -0.005162264 4 6 -0.004994812 -0.004272592 -0.003730540 5 1 0.001422291 0.001705516 0.001514922 6 1 0.004163360 -0.002999265 0.003379711 7 6 0.003622404 0.000016541 0.000764266 8 1 -0.000849460 0.001987019 -0.000625029 9 1 -0.001491539 -0.001177341 -0.001539919 10 6 0.001941490 0.000291115 0.001546258 11 1 0.000075877 -0.000555291 -0.000440287 12 1 -0.000486809 0.000429566 0.000288817 13 6 -0.000900668 0.000344953 -0.000783374 14 1 0.000205323 0.000554920 -0.000187754 15 1 -0.000452415 -0.000441938 0.000180489 16 6 0.000218083 -0.001631849 0.001960467 17 1 0.001321386 0.001174810 0.001306269 18 1 -0.000236084 -0.001926925 0.000990756 19 6 -0.000653589 0.000810359 -0.000135205 20 1 0.001014603 -0.001357727 -0.000537110 21 1 -0.000195872 0.001019828 -0.001177809 22 6 -0.000959022 -0.000295057 0.000174834 23 1 -0.000561895 -0.000028849 0.000343896 24 1 0.000327986 0.000397328 0.000293291 25 6 0.000510344 0.000261654 -0.000800964 26 1 0.000436866 -0.000329816 0.000498326 27 1 0.000350709 0.000031892 -0.000513154 28 6 -0.000763790 0.000871127 -0.000623433 29 1 -0.000877371 -0.000938884 -0.000235864 30 1 0.000521596 0.001373304 0.000485535 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174660 RMS 0.002715670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018037470 RMS 0.002551955 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03459 -0.00495 0.00142 0.00176 0.00274 Eigenvalues --- 0.00312 0.00676 0.00903 0.01133 0.01980 Eigenvalues --- 0.02486 0.02691 0.03067 0.03070 0.03135 Eigenvalues --- 0.03157 0.03185 0.03230 0.03357 0.03366 Eigenvalues --- 0.03447 0.03490 0.04014 0.04087 0.04530 Eigenvalues --- 0.04604 0.04851 0.05709 0.05984 0.06562 Eigenvalues --- 0.06635 0.06661 0.06780 0.06843 0.07110 Eigenvalues --- 0.07148 0.07237 0.07327 0.07701 0.08213 Eigenvalues --- 0.08587 0.09226 0.09293 0.09554 0.09582 Eigenvalues --- 0.09835 0.12166 0.12614 0.13158 0.15193 Eigenvalues --- 0.15693 0.16907 0.17029 0.23780 0.24277 Eigenvalues --- 0.24339 0.24398 0.25009 0.25136 0.25309 Eigenvalues --- 0.25323 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25855 0.25954 0.27340 0.27390 0.27449 Eigenvalues --- 0.27502 0.30503 0.30866 0.33432 0.33609 Eigenvalues --- 0.34388 0.34522 0.36338 0.36847 0.41642 Eigenvalues --- 0.42217 0.48346 0.60668 0.65542 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D3 D12 1 0.31434 0.30092 -0.26255 0.23836 0.23353 D1 A9 D14 D11 D26 1 0.23177 -0.21366 0.18681 0.18478 -0.17638 RFO step: Lambda0=1.135786155D-02 Lambda=-9.16923489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15074206 RMS(Int)= 0.02229272 Iteration 2 RMS(Cart)= 0.07581294 RMS(Int)= 0.00188877 Iteration 3 RMS(Cart)= 0.00279563 RMS(Int)= 0.00122693 Iteration 4 RMS(Cart)= 0.00000433 RMS(Int)= 0.00122693 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67653 0.00009 0.00000 0.05545 0.05546 2.73199 R2 2.04514 -0.00055 0.00000 -0.00699 -0.00699 2.03815 R3 2.83222 0.00003 0.00000 -0.00795 -0.00742 2.82480 R4 2.61995 -0.00080 0.00000 0.04475 0.04569 2.66564 R5 2.05309 -0.00063 0.00000 -0.01393 -0.01393 2.03916 R6 2.83201 -0.00170 0.00000 -0.01575 -0.01568 2.81633 R7 2.67866 0.00604 0.00000 -0.09328 -0.09328 2.58539 R8 2.82317 0.00128 0.00000 0.00377 0.00459 2.82776 R9 2.81432 0.00101 0.00000 -0.00925 -0.00930 2.80502 R10 2.08762 0.00004 0.00000 0.00427 0.00427 2.09190 R11 2.11062 -0.00057 0.00000 -0.00169 -0.00169 2.10893 R12 2.90820 -0.00112 0.00000 0.00056 -0.00033 2.90787 R13 2.08771 0.00005 0.00000 0.00292 0.00292 2.09063 R14 2.09543 -0.00002 0.00000 -0.00264 -0.00264 2.09278 R15 2.89766 -0.00091 0.00000 0.00220 0.00157 2.89923 R16 2.08852 0.00006 0.00000 0.00238 0.00238 2.09090 R17 2.09447 0.00007 0.00000 -0.00207 -0.00207 2.09240 R18 2.90800 -0.00078 0.00000 -0.00462 -0.00484 2.90316 R19 2.10389 -0.00005 0.00000 -0.00490 -0.00490 2.09899 R20 2.08797 0.00001 0.00000 0.00396 0.00396 2.09193 R21 2.08039 -0.00003 0.00000 0.00577 0.00577 2.08617 R22 2.09139 -0.00005 0.00000 0.00020 0.00020 2.09159 R23 2.96060 -0.00137 0.00000 -0.01889 -0.01924 2.94136 R24 2.08164 0.00000 0.00000 0.00069 0.00069 2.08233 R25 2.08915 -0.00004 0.00000 0.00310 0.00310 2.09224 R26 2.93746 -0.00224 0.00000 -0.01713 -0.01751 2.91995 R27 2.09042 -0.00004 0.00000 0.00039 0.00039 2.09081 R28 2.08054 0.00000 0.00000 0.00214 0.00214 2.08269 R29 2.96407 -0.00091 0.00000 -0.01514 -0.01488 2.94919 R30 2.08761 0.00000 0.00000 0.00255 0.00255 2.09016 R31 2.08266 -0.00096 0.00000 0.00508 0.00508 2.08775 A1 2.11095 -0.00057 0.00000 0.00079 0.00127 2.11222 A2 1.97747 0.00142 0.00000 -0.01235 -0.01418 1.96329 A3 2.03610 -0.00029 0.00000 0.01738 0.01865 2.05475 A4 2.15213 -0.00093 0.00000 0.00903 0.00659 2.15872 A5 2.10041 0.00301 0.00000 -0.01905 -0.01791 2.08249 A6 2.02226 -0.00182 0.00000 -0.00137 -0.00395 2.01831 A7 1.93305 0.01804 0.00000 0.00430 -0.00514 1.92791 A8 2.14504 -0.00537 0.00000 -0.01006 -0.01420 2.13085 A9 2.20342 -0.01269 0.00000 0.01829 0.00850 2.21192 A10 1.94774 0.01508 0.00000 -0.08873 -0.08882 1.85892 A11 1.99760 -0.00593 0.00000 0.02382 0.02310 2.02070 A12 2.26734 -0.00964 0.00000 0.06784 0.06873 2.33607 A13 1.94719 -0.00016 0.00000 -0.01441 -0.01450 1.93269 A14 1.85740 -0.00006 0.00000 0.01702 0.01663 1.87403 A15 1.97939 0.00057 0.00000 0.00768 0.00791 1.98729 A16 1.84297 -0.00002 0.00000 -0.00074 -0.00055 1.84241 A17 1.94496 -0.00077 0.00000 -0.01721 -0.01778 1.92718 A18 1.88324 0.00046 0.00000 0.00991 0.01001 1.89325 A19 1.92434 0.00035 0.00000 -0.01437 -0.01415 1.91019 A20 1.89374 0.00046 0.00000 0.01192 0.01228 1.90602 A21 1.97351 -0.00137 0.00000 0.00635 0.00522 1.97872 A22 1.85395 -0.00023 0.00000 0.00010 0.00001 1.85397 A23 1.91357 0.00000 0.00000 -0.00784 -0.00763 1.90595 A24 1.90062 0.00087 0.00000 0.00395 0.00423 1.90484 A25 1.91095 0.00003 0.00000 -0.00691 -0.00705 1.90390 A26 1.90630 0.00031 0.00000 0.01074 0.01076 1.91706 A27 1.96976 -0.00053 0.00000 -0.00791 -0.00794 1.96182 A28 1.85591 -0.00014 0.00000 -0.00232 -0.00225 1.85366 A29 1.92123 0.00026 0.00000 -0.00653 -0.00675 1.91448 A30 1.89609 0.00010 0.00000 0.01360 0.01370 1.90979 A31 1.94852 0.00319 0.00000 0.00664 0.00857 1.95708 A32 1.87220 -0.00099 0.00000 0.01577 0.01460 1.88680 A33 1.95116 -0.00107 0.00000 -0.02015 -0.02109 1.93007 A34 1.88872 -0.00011 0.00000 0.02599 0.02538 1.91410 A35 1.94843 -0.00150 0.00000 -0.02499 -0.02606 1.92237 A36 1.84929 0.00037 0.00000 0.00003 0.00067 1.84996 A37 2.00554 -0.00041 0.00000 -0.02117 -0.02056 1.98498 A38 1.92123 -0.00133 0.00000 -0.00796 -0.00860 1.91263 A39 1.81736 0.00283 0.00000 0.03104 0.02980 1.84717 A40 1.86041 0.00046 0.00000 -0.00106 -0.00118 1.85923 A41 1.94660 -0.00198 0.00000 -0.02342 -0.02371 1.92289 A42 1.91254 0.00042 0.00000 0.02476 0.02582 1.93836 A43 1.91425 -0.00021 0.00000 0.00397 0.00436 1.91861 A44 1.89591 -0.00046 0.00000 0.00110 0.00050 1.89641 A45 1.97241 0.00106 0.00000 -0.01148 -0.01128 1.96113 A46 1.86466 0.00018 0.00000 -0.00270 -0.00264 1.86202 A47 1.91542 0.00017 0.00000 0.01553 0.01561 1.93103 A48 1.89791 -0.00079 0.00000 -0.00625 -0.00649 1.89142 A49 1.89270 0.00135 0.00000 0.00962 0.01018 1.90287 A50 1.91553 0.00016 0.00000 0.00656 0.00629 1.92183 A51 1.98060 -0.00254 0.00000 -0.02116 -0.02162 1.95898 A52 1.86888 -0.00042 0.00000 -0.00697 -0.00708 1.86180 A53 1.88705 0.00060 0.00000 0.01049 0.01024 1.89729 A54 1.91543 0.00096 0.00000 0.00225 0.00284 1.91827 A55 1.81600 0.00109 0.00000 0.05565 0.05533 1.87133 A56 1.92383 -0.00002 0.00000 -0.00841 -0.00876 1.91506 A57 2.01127 -0.00051 0.00000 -0.02641 -0.02669 1.98458 A58 1.91772 -0.00048 0.00000 0.00493 0.00503 1.92275 A59 1.93300 -0.00017 0.00000 -0.01609 -0.01597 1.91702 A60 1.86199 0.00008 0.00000 -0.00826 -0.00857 1.85343 D1 2.33382 0.00243 0.00000 -0.15249 -0.15170 2.18212 D2 -1.16165 -0.00088 0.00000 -0.13008 -0.12955 -1.29119 D3 -1.40323 0.00332 0.00000 -0.13710 -0.13605 -1.53928 D4 1.38448 0.00001 0.00000 -0.11468 -0.11389 1.27059 D5 -0.68507 -0.00184 0.00000 0.07387 0.07466 -0.61041 D6 -2.74032 -0.00186 0.00000 0.04162 0.04182 -2.69851 D7 1.43463 -0.00159 0.00000 0.07767 0.07743 1.51206 D8 1.88815 -0.00112 0.00000 0.08311 0.08394 1.97209 D9 -0.16711 -0.00115 0.00000 0.05086 0.05110 -0.11601 D10 -2.27534 -0.00087 0.00000 0.08691 0.08671 -2.18862 D11 -0.64754 0.00304 0.00000 -0.36487 -0.36329 -1.01083 D12 2.43540 0.00233 0.00000 -0.14506 -0.14592 2.28947 D13 2.63876 0.00093 0.00000 -0.26712 -0.26557 2.37320 D14 -0.56149 0.00021 0.00000 -0.04731 -0.04820 -0.60969 D15 2.43084 -0.00008 0.00000 0.01093 0.01162 2.44246 D16 -1.85049 -0.00022 0.00000 0.01247 0.01294 -1.83755 D17 0.21732 0.00063 0.00000 0.04015 0.04125 0.25857 D18 -0.57642 -0.00208 0.00000 0.10069 0.10071 -0.47571 D19 1.42544 -0.00222 0.00000 0.10223 0.10203 1.52747 D20 -2.78993 -0.00137 0.00000 0.12991 0.13035 -2.65959 D21 -0.23855 -0.00577 0.00000 -0.13948 -0.13965 -0.37820 D22 -2.95633 -0.00415 0.00000 -0.14614 -0.14469 -3.10102 D23 2.96411 -0.00538 0.00000 -0.36713 -0.36858 2.59553 D24 0.24634 -0.00376 0.00000 -0.37380 -0.37363 -0.12729 D25 0.09429 -0.00070 0.00000 0.02726 0.02791 0.12220 D26 -1.97206 -0.00176 0.00000 -0.01790 -0.01788 -1.98994 D27 2.29102 -0.00104 0.00000 -0.01646 -0.01581 2.27521 D28 -3.11533 -0.00043 0.00000 0.28147 0.28176 -2.83357 D29 1.10150 -0.00149 0.00000 0.23632 0.23597 1.33748 D30 -0.91860 -0.00077 0.00000 0.23775 0.23805 -0.68055 D31 1.48887 -0.00147 0.00000 0.03834 0.03853 1.52740 D32 -2.69416 -0.00216 0.00000 0.01626 0.01693 -2.67723 D33 -0.64543 -0.00076 0.00000 0.05817 0.05957 -0.58587 D34 -2.08622 0.00087 0.00000 0.02391 0.02426 -2.06196 D35 0.01393 0.00019 0.00000 0.00183 0.00266 0.01659 D36 2.06266 0.00159 0.00000 0.04374 0.04530 2.10795 D37 2.67503 0.00006 0.00000 -0.03221 -0.03240 2.64263 D38 -1.58449 0.00025 0.00000 -0.03318 -0.03327 -1.61776 D39 0.52590 0.00078 0.00000 -0.01578 -0.01570 0.51021 D40 0.46033 0.00046 0.00000 -0.00447 -0.00452 0.45581 D41 2.48400 0.00064 0.00000 -0.00544 -0.00539 2.47861 D42 -1.68879 0.00118 0.00000 0.01196 0.01218 -1.67661 D43 -1.55533 0.00063 0.00000 -0.00004 0.00004 -1.55529 D44 0.46834 0.00082 0.00000 -0.00101 -0.00084 0.46750 D45 2.57874 0.00135 0.00000 0.01639 0.01674 2.59547 D46 -3.11952 0.00024 0.00000 0.01862 0.01841 -3.10111 D47 1.13795 0.00022 0.00000 0.01922 0.01906 1.15701 D48 -0.97304 0.00023 0.00000 -0.00036 -0.00067 -0.97372 D49 1.00859 0.00075 0.00000 0.03863 0.03870 1.04729 D50 -1.01712 0.00074 0.00000 0.03923 0.03935 -0.97777 D51 -3.12811 0.00074 0.00000 0.01965 0.01962 -3.10850 D52 -1.01303 0.00054 0.00000 0.04062 0.04055 -0.97249 D53 -3.03874 0.00052 0.00000 0.04122 0.04119 -2.99755 D54 1.13345 0.00052 0.00000 0.02164 0.02146 1.15491 D55 0.65518 0.00040 0.00000 -0.00698 -0.00704 0.64814 D56 2.71164 0.00098 0.00000 0.03235 0.03283 2.74447 D57 -1.54305 0.00052 0.00000 0.03404 0.03386 -1.50919 D58 2.79593 0.00026 0.00000 -0.02629 -0.02641 2.76951 D59 -1.43081 0.00084 0.00000 0.01304 0.01346 -1.41735 D60 0.59769 0.00037 0.00000 0.01473 0.01449 0.61218 D61 -1.46161 0.00029 0.00000 -0.02491 -0.02508 -1.48669 D62 0.59484 0.00087 0.00000 0.01441 0.01479 0.60963 D63 2.62334 0.00040 0.00000 0.01611 0.01582 2.63916 D64 -2.61620 0.00037 0.00000 -0.06351 -0.06400 -2.68019 D65 1.63483 0.00053 0.00000 -0.06309 -0.06354 1.57129 D66 -0.47294 0.00117 0.00000 -0.04855 -0.04855 -0.52150 D67 1.49431 0.00016 0.00000 -0.04442 -0.04430 1.45000 D68 -0.53785 0.00032 0.00000 -0.04400 -0.04384 -0.58170 D69 -2.64562 0.00096 0.00000 -0.02946 -0.02886 -2.67448 D70 -0.56147 0.00053 0.00000 -0.04451 -0.04432 -0.60579 D71 -2.59363 0.00069 0.00000 -0.04409 -0.04386 -2.63749 D72 1.58179 0.00133 0.00000 -0.02955 -0.02888 1.55291 D73 -1.03137 -0.00057 0.00000 0.02308 0.02250 -1.00887 D74 -3.06747 -0.00092 0.00000 0.02232 0.02162 -3.04586 D75 1.06570 -0.00048 0.00000 0.02953 0.02856 1.09426 D76 1.11123 0.00003 0.00000 0.03160 0.03165 1.14288 D77 -0.92487 -0.00033 0.00000 0.03084 0.03077 -0.89410 D78 -3.07488 0.00011 0.00000 0.03805 0.03771 -3.03717 D79 -3.13800 -0.00011 0.00000 0.03346 0.03345 -3.10455 D80 1.10908 -0.00047 0.00000 0.03270 0.03257 1.14165 D81 -1.04093 -0.00003 0.00000 0.03991 0.03951 -1.00142 D82 -0.42617 -0.00078 0.00000 -0.03637 -0.03730 -0.46348 D83 1.63330 -0.00045 0.00000 -0.01362 -0.01361 1.61968 D84 -2.59719 -0.00076 0.00000 -0.03049 -0.03062 -2.62782 D85 1.67410 -0.00027 0.00000 -0.03035 -0.03121 1.64288 D86 -2.54962 0.00007 0.00000 -0.00761 -0.00752 -2.55714 D87 -0.49692 -0.00024 0.00000 -0.02447 -0.02453 -0.52146 D88 -2.57624 0.00009 0.00000 -0.03153 -0.03232 -2.60855 D89 -0.51677 0.00043 0.00000 -0.00878 -0.00863 -0.52539 D90 1.53593 0.00012 0.00000 -0.02565 -0.02564 1.51029 Item Value Threshold Converged? Maximum Force 0.018037 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.746462 0.001800 NO RMS Displacement 0.221181 0.001200 NO Predicted change in Energy=-8.417961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231485 -0.709888 -1.086631 2 6 0 -1.097458 -0.741618 -1.102028 3 6 0 -0.617488 0.476346 -0.576693 4 6 0 0.717023 0.618903 -0.842270 5 1 0 1.758286 -0.942985 -1.998439 6 1 0 -1.032720 -1.010378 -2.145091 7 6 0 -2.000933 -1.588445 -0.272736 8 1 0 -2.806824 -2.025788 -0.892966 9 1 0 -1.401448 -2.455372 0.094008 10 6 0 -2.596186 -0.857759 0.943656 11 1 0 -3.578532 -1.300356 1.194720 12 1 0 -1.946352 -1.027102 1.824276 13 6 0 -2.763777 0.651504 0.724967 14 1 0 -3.155289 1.110209 1.652627 15 1 0 -3.526305 0.835593 -0.056484 16 6 0 -1.447252 1.334971 0.325204 17 1 0 -1.665829 2.284830 -0.207461 18 1 0 -0.874332 1.617172 1.229406 19 6 0 1.728756 1.650313 -0.501838 20 1 0 2.167995 2.149665 -1.382990 21 1 0 1.257877 2.444828 0.108138 22 6 0 2.836184 0.909613 0.302939 23 1 0 3.348859 1.616785 0.974730 24 1 0 3.599173 0.535178 -0.406614 25 6 0 2.280107 -0.292260 1.099073 26 1 0 1.488761 0.064563 1.785072 27 1 0 3.072025 -0.728336 1.729431 28 6 0 1.677507 -1.389919 0.167607 29 1 0 2.444708 -2.149692 -0.072248 30 1 0 0.867621 -1.925559 0.694607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.329210 0.000000 3 C 2.255192 1.410597 0.000000 4 C 1.445707 2.282725 1.368129 0.000000 5 H 1.078540 2.999896 3.111297 2.204643 0.000000 6 H 2.517391 1.079074 2.200599 2.722775 2.795669 7 C 3.447146 1.490338 2.503930 3.547399 4.186454 8 H 4.251710 2.148193 3.339744 4.406185 4.820245 9 H 3.372382 2.111839 3.107957 3.849117 4.080389 10 C 4.335320 2.538602 2.829583 4.043194 5.255913 11 H 5.356256 3.426802 3.881024 5.126858 6.229415 12 H 4.321187 3.060291 3.129039 4.112587 5.323963 13 C 4.593190 2.838190 2.516258 3.817495 5.514381 14 H 5.482707 3.905389 3.436871 4.632569 6.456711 15 H 5.107473 3.078970 2.976725 4.320908 5.904357 16 C 3.653815 2.543929 1.496384 2.561218 4.567700 17 H 4.258604 3.206663 2.122727 2.975951 5.034974 18 H 3.900474 3.324043 2.151614 2.796568 4.889179 19 C 2.481895 3.750872 2.624626 1.484352 2.994308 20 H 3.023561 4.370542 3.347989 2.177367 3.179799 21 H 3.373485 4.143132 2.803732 2.128333 4.020616 22 C 2.669971 4.491551 3.590171 2.426285 3.144889 23 H 3.761101 5.444697 4.409016 3.350196 4.233448 24 H 2.760173 4.916518 4.220500 2.916092 2.847409 25 C 2.459943 4.056441 3.434385 2.653726 3.207854 26 H 2.985405 3.959016 3.191205 2.793886 3.924634 27 H 3.364243 5.040033 4.514640 3.738279 3.958409 28 C 1.494821 3.119727 3.050235 2.444943 2.213150 29 H 2.138672 3.948425 4.065413 3.353050 2.374349 30 H 2.187021 2.913957 3.096917 2.976400 3.001872 6 7 8 9 10 6 H 0.000000 7 C 2.185705 0.000000 8 H 2.397148 1.106984 0.000000 9 H 2.690266 1.115996 1.770238 0.000000 10 C 3.465267 1.538778 2.186742 2.168333 0.000000 11 H 4.209463 2.173762 2.340987 2.699134 1.106313 12 H 4.073190 2.171531 3.020132 2.308832 1.107454 13 C 3.741075 2.568018 3.128491 3.450613 1.534205 14 H 4.839923 3.510313 4.054128 4.268327 2.165210 15 H 3.740034 2.872192 3.066734 3.920219 2.175510 16 C 3.431451 3.034873 3.824536 3.797664 2.551587 17 H 3.874743 3.888292 4.511454 4.757131 3.473687 18 H 4.279758 3.715055 4.637903 4.260585 3.028484 19 C 4.171966 4.944958 5.851340 5.197100 5.204325 20 H 4.561934 5.708422 6.513321 6.010724 6.095514 21 H 4.718297 5.199250 6.124575 5.575318 5.143829 22 C 4.964638 5.474431 6.472272 5.415191 5.748457 23 H 5.986109 6.360027 7.392500 6.318508 6.439556 24 H 5.183192 5.990733 6.916060 5.848095 6.491993 25 C 4.692027 4.678596 5.731510 4.386690 4.911433 26 H 4.791612 4.375497 5.476633 4.190832 4.271470 27 H 5.651584 5.521174 6.566675 5.066480 5.723881 28 C 3.583009 3.710019 4.651706 3.258922 4.376060 29 H 4.205618 4.485412 5.316721 3.861864 5.302053 30 H 3.537334 3.045981 4.003995 2.406261 3.633205 11 12 13 14 15 11 H 0.000000 12 H 1.770599 0.000000 13 C 2.166622 2.166652 0.000000 14 H 2.489906 2.461521 1.106456 0.000000 15 H 2.475988 3.082717 1.107251 1.770347 0.000000 16 C 3.499051 2.841779 1.536286 2.174847 2.171986 17 H 4.298616 3.895580 2.177766 2.656719 2.363145 18 H 3.978173 2.914666 2.181048 2.374635 3.049153 19 C 6.304923 5.107423 4.762932 5.365382 5.336457 20 H 7.181211 6.107884 5.568693 6.215528 5.992616 21 H 6.212722 5.026581 4.446368 4.862375 5.050261 22 C 6.843085 5.379403 5.621769 6.144888 6.373062 23 H 7.519763 5.979224 6.193420 6.558971 6.995823 24 H 7.579770 6.178223 6.463833 7.084765 7.140398 25 C 5.945507 4.350732 5.145037 5.640644 6.026755 26 H 5.281002 3.604618 4.421810 4.762155 5.397843 27 H 6.696494 5.028158 6.080254 6.493503 7.012369 28 C 5.356205 4.001068 4.919661 5.640199 5.664167 29 H 6.213372 4.913087 5.967459 6.705379 6.675715 30 H 4.517662 3.162566 4.453001 5.130058 5.243537 16 17 18 19 20 16 C 0.000000 17 H 1.110739 0.000000 18 H 1.107003 1.771108 0.000000 19 C 3.297039 3.465902 3.126399 0.000000 20 H 4.080645 4.012274 4.045233 1.103953 0.000000 21 H 2.932000 2.945040 2.547268 1.106821 1.771693 22 C 4.304562 4.734961 3.889333 1.556502 2.196944 23 H 4.848091 5.195282 4.230863 2.192285 2.690213 24 H 5.161554 5.551684 4.884621 2.179691 2.368153 25 C 4.140043 4.890689 3.689634 2.576915 3.483705 26 H 3.516437 4.341799 2.881592 2.793234 3.853002 27 H 5.162650 5.939528 4.617918 3.527167 4.334435 28 C 4.148974 4.982204 4.084348 3.113486 3.895329 29 H 5.239103 6.048123 5.186482 3.890652 4.503231 30 H 4.015738 4.995946 3.983886 3.867802 4.755505 21 22 23 24 25 21 H 0.000000 22 C 2.210404 0.000000 23 H 2.410154 1.101922 0.000000 24 H 3.064866 1.107168 1.772186 0.000000 25 C 3.085216 1.545170 2.191379 2.166030 0.000000 26 H 2.920801 2.174023 2.554605 3.078767 1.106410 27 H 3.998587 2.184806 2.479073 2.537133 1.102111 28 C 3.858097 2.578506 3.533431 2.780023 1.560645 29 H 4.748760 3.106986 4.012480 2.941618 2.202076 30 H 4.426796 3.473736 4.333960 3.837876 2.196901 26 27 28 29 30 26 H 0.000000 27 H 1.771584 0.000000 28 C 2.183423 2.195830 0.000000 29 H 3.044075 2.379039 1.106066 0.000000 30 H 2.352767 2.713596 1.104787 1.767910 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.182252 -0.969534 -0.918830 2 6 0 -1.124413 -0.694843 -1.089301 3 6 0 -0.509902 0.497214 -0.652082 4 6 0 0.843932 0.433752 -0.838848 5 1 0 1.720476 -1.364114 -1.766102 6 1 0 -1.040934 -1.077263 -2.094880 7 6 0 -2.179949 -1.323641 -0.245758 8 1 0 -3.003699 -1.713091 -0.874391 9 1 0 -1.726867 -2.219056 0.242498 10 6 0 -2.733608 -0.397723 0.851500 11 1 0 -3.779873 -0.678041 1.076621 12 1 0 -2.162189 -0.558489 1.786427 13 6 0 -2.678822 1.089283 0.477871 14 1 0 -3.052929 1.690038 1.328390 15 1 0 -3.365030 1.289827 -0.367650 16 6 0 -1.260714 1.547367 0.104636 17 1 0 -1.316642 2.456895 -0.530480 18 1 0 -0.704212 1.844318 1.014351 19 6 0 1.968554 1.352376 -0.531187 20 1 0 2.519780 1.694555 -1.424369 21 1 0 1.579628 2.261447 -0.033814 22 6 0 2.917621 0.560055 0.414434 23 1 0 3.485911 1.259592 1.048411 24 1 0 3.658897 0.016089 -0.202357 25 6 0 2.158347 -0.468062 1.282780 26 1 0 1.387873 0.059829 1.875946 27 1 0 2.846984 -0.936658 2.004477 28 6 0 1.461241 -1.567757 0.422358 29 1 0 2.127916 -2.443057 0.309327 30 1 0 0.557683 -1.933745 0.942157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6994255 0.6839850 0.6119819 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7022982653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.002429 -0.007984 0.020161 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.943345439775E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019274871 -0.008901074 -0.008695046 2 6 0.019674501 -0.014347433 -0.001594453 3 6 -0.005028705 0.016188928 0.011455310 4 6 0.004586763 0.003986799 -0.000939668 5 1 0.000052549 -0.000157859 -0.000358939 6 1 0.004246542 0.001129270 -0.001516527 7 6 -0.000953882 -0.002606419 0.001407560 8 1 -0.000796495 0.000667975 -0.000007606 9 1 -0.001088920 -0.000593236 -0.000808506 10 6 -0.000448055 -0.000262546 0.000976812 11 1 0.000271008 -0.000435916 0.000338186 12 1 0.000283472 0.000374810 -0.000087878 13 6 -0.000770177 0.000121385 -0.000455977 14 1 -0.000304011 0.000712701 -0.000492080 15 1 0.000239431 -0.000873251 -0.000253705 16 6 -0.002268720 0.003090011 -0.003114713 17 1 -0.000323076 0.000890465 0.001399207 18 1 0.000879298 -0.000955878 -0.000046988 19 6 -0.000357535 0.002909726 0.000741688 20 1 -0.000782218 -0.000769440 -0.000672141 21 1 0.001605157 0.000897760 0.000163715 22 6 0.000597395 0.000943581 0.000170498 23 1 -0.000678626 -0.000317960 0.000734368 24 1 0.000856225 0.001028061 0.000275548 25 6 0.000159285 -0.001059157 -0.000368995 26 1 0.000166399 -0.000122992 0.000186587 27 1 0.000265828 -0.000167921 -0.000535403 28 6 -0.000022371 -0.001535106 0.001662314 29 1 -0.000226564 -0.000533034 0.000651428 30 1 -0.000559628 0.000697749 -0.000214593 ------------------------------------------------------------------- Cartesian Forces: Max 0.019674501 RMS 0.004311741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039752815 RMS 0.005213735 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09164 0.00082 0.00172 0.00229 0.00294 Eigenvalues --- 0.00425 0.00734 0.00932 0.01243 0.01983 Eigenvalues --- 0.02555 0.02700 0.03068 0.03070 0.03140 Eigenvalues --- 0.03159 0.03189 0.03258 0.03367 0.03375 Eigenvalues --- 0.03452 0.03618 0.04081 0.04099 0.04597 Eigenvalues --- 0.04694 0.05437 0.05736 0.06141 0.06580 Eigenvalues --- 0.06662 0.06676 0.06798 0.06968 0.07113 Eigenvalues --- 0.07163 0.07255 0.07368 0.07747 0.08427 Eigenvalues --- 0.08649 0.09337 0.09526 0.09578 0.09625 Eigenvalues --- 0.10829 0.12318 0.12990 0.14932 0.15487 Eigenvalues --- 0.16418 0.16960 0.17085 0.23789 0.24286 Eigenvalues --- 0.24373 0.24406 0.25017 0.25138 0.25310 Eigenvalues --- 0.25324 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25871 0.25977 0.27353 0.27395 0.27454 Eigenvalues --- 0.27521 0.30531 0.30897 0.33448 0.33631 Eigenvalues --- 0.34405 0.34540 0.36356 0.36913 0.41720 Eigenvalues --- 0.42265 0.48386 0.60792 0.65665 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 D11 1 0.35818 0.33820 -0.27183 -0.23645 0.23082 D3 D1 D24 D12 D28 1 0.21955 0.20737 0.19331 0.19235 -0.18799 RFO step: Lambda0=1.565542557D-02 Lambda=-1.91887586D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07476524 RMS(Int)= 0.00232562 Iteration 2 RMS(Cart)= 0.00473269 RMS(Int)= 0.00020605 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00020593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73199 0.00056 0.00000 -0.02671 -0.02661 2.70538 R2 2.03815 0.00036 0.00000 0.00358 0.00358 2.04173 R3 2.82480 -0.00001 0.00000 0.00555 0.00567 2.83047 R4 2.66564 0.00340 0.00000 -0.01567 -0.01594 2.64970 R5 2.03916 0.00144 0.00000 0.01014 0.01014 2.04929 R6 2.81633 0.00225 0.00000 0.00507 0.00501 2.82134 R7 2.58539 -0.01220 0.00000 0.04438 0.04438 2.62977 R8 2.82776 -0.00123 0.00000 -0.00471 -0.00484 2.82291 R9 2.80502 0.00062 0.00000 0.00722 0.00732 2.81234 R10 2.09190 0.00032 0.00000 0.00151 0.00151 2.09341 R11 2.10893 -0.00039 0.00000 -0.00273 -0.00273 2.10620 R12 2.90787 0.00310 0.00000 0.00114 0.00133 2.90920 R13 2.09063 0.00001 0.00000 0.00014 0.00014 2.09077 R14 2.09278 0.00004 0.00000 -0.00023 -0.00023 2.09255 R15 2.89923 0.00383 0.00000 0.00123 0.00130 2.90052 R16 2.09090 -0.00001 0.00000 0.00015 0.00015 2.09105 R17 2.09240 -0.00013 0.00000 -0.00038 -0.00038 2.09202 R18 2.90316 0.00220 0.00000 0.00154 0.00170 2.90486 R19 2.09899 0.00015 0.00000 0.00006 0.00006 2.09905 R20 2.09193 0.00017 0.00000 0.00135 0.00135 2.09328 R21 2.08617 -0.00012 0.00000 -0.00185 -0.00185 2.08432 R22 2.09159 0.00005 0.00000 -0.00259 -0.00259 2.08900 R23 2.94136 0.00266 0.00000 0.01073 0.01065 2.95201 R24 2.08233 -0.00007 0.00000 -0.00124 -0.00124 2.08109 R25 2.09224 0.00007 0.00000 -0.00059 -0.00059 2.09165 R26 2.91995 0.00420 0.00000 0.00850 0.00835 2.92830 R27 2.09081 -0.00004 0.00000 -0.00005 -0.00005 2.09076 R28 2.08269 -0.00005 0.00000 -0.00104 -0.00104 2.08164 R29 2.94919 0.00257 0.00000 0.00806 0.00800 2.95719 R30 2.09016 0.00007 0.00000 -0.00197 -0.00197 2.08819 R31 2.08775 -0.00003 0.00000 -0.00251 -0.00251 2.08524 A1 2.11222 0.00163 0.00000 -0.00118 -0.00130 2.11092 A2 1.96329 -0.00475 0.00000 0.00190 0.00163 1.96492 A3 2.05475 0.00132 0.00000 -0.01189 -0.01170 2.04305 A4 2.15872 -0.00160 0.00000 -0.01537 -0.01534 2.14337 A5 2.08249 -0.00409 0.00000 0.01823 0.01695 2.09945 A6 2.01831 0.00529 0.00000 0.00689 0.00707 2.02538 A7 1.92791 -0.03975 0.00000 -0.02554 -0.02530 1.90261 A8 2.13085 0.01014 0.00000 0.01775 0.01660 2.14745 A9 2.21192 0.02950 0.00000 0.01299 0.01332 2.22524 A10 1.85892 -0.03017 0.00000 0.02582 0.02567 1.88459 A11 2.02070 0.01275 0.00000 0.00125 0.00093 2.02163 A12 2.33607 0.01878 0.00000 -0.03476 -0.03453 2.30154 A13 1.93269 0.00011 0.00000 -0.00316 -0.00311 1.92958 A14 1.87403 0.00160 0.00000 0.00374 0.00400 1.87803 A15 1.98729 -0.00213 0.00000 -0.00054 -0.00103 1.98626 A16 1.84241 -0.00043 0.00000 -0.00169 -0.00175 1.84066 A17 1.92718 0.00095 0.00000 0.00001 0.00027 1.92745 A18 1.89325 0.00004 0.00000 0.00180 0.00180 1.89505 A19 1.91019 -0.00163 0.00000 -0.00284 -0.00282 1.90737 A20 1.90602 -0.00068 0.00000 0.00168 0.00183 1.90786 A21 1.97872 0.00374 0.00000 0.00022 -0.00006 1.97866 A22 1.85397 0.00054 0.00000 -0.00001 -0.00005 1.85391 A23 1.90595 -0.00020 0.00000 0.00144 0.00164 1.90759 A24 1.90484 -0.00198 0.00000 -0.00051 -0.00054 1.90430 A25 1.90390 0.00004 0.00000 0.00192 0.00214 1.90603 A26 1.91706 -0.00021 0.00000 -0.00311 -0.00318 1.91387 A27 1.96182 0.00028 0.00000 0.00354 0.00330 1.96512 A28 1.85366 0.00005 0.00000 0.00033 0.00030 1.85395 A29 1.91448 -0.00070 0.00000 -0.00443 -0.00443 1.91005 A30 1.90979 0.00052 0.00000 0.00155 0.00169 1.91149 A31 1.95708 -0.00619 0.00000 -0.00243 -0.00299 1.95409 A32 1.88680 0.00259 0.00000 0.00726 0.00758 1.89438 A33 1.93007 0.00146 0.00000 -0.00426 -0.00422 1.92585 A34 1.91410 0.00160 0.00000 -0.00409 -0.00406 1.91004 A35 1.92237 0.00179 0.00000 0.00526 0.00555 1.92792 A36 1.84996 -0.00092 0.00000 -0.00172 -0.00178 1.84818 A37 1.98498 0.00074 0.00000 0.00426 0.00424 1.98922 A38 1.91263 0.00351 0.00000 0.01111 0.01113 1.92376 A39 1.84717 -0.00654 0.00000 -0.01668 -0.01684 1.83033 A40 1.85923 -0.00103 0.00000 0.00124 0.00118 1.86041 A41 1.92289 0.00327 0.00000 0.00432 0.00423 1.92712 A42 1.93836 0.00018 0.00000 -0.00421 -0.00397 1.93439 A43 1.91861 0.00069 0.00000 -0.00011 0.00007 1.91868 A44 1.89641 0.00069 0.00000 -0.00400 -0.00413 1.89228 A45 1.96113 -0.00203 0.00000 0.00811 0.00802 1.96915 A46 1.86202 -0.00044 0.00000 0.00094 0.00093 1.86295 A47 1.93103 -0.00017 0.00000 -0.00516 -0.00519 1.92584 A48 1.89142 0.00137 0.00000 -0.00014 -0.00006 1.89136 A49 1.90287 -0.00313 0.00000 -0.00722 -0.00710 1.89578 A50 1.92183 -0.00058 0.00000 -0.00328 -0.00334 1.91849 A51 1.95898 0.00621 0.00000 0.01655 0.01646 1.97545 A52 1.86180 0.00105 0.00000 0.00338 0.00333 1.86513 A53 1.89729 -0.00163 0.00000 -0.00733 -0.00741 1.88987 A54 1.91827 -0.00221 0.00000 -0.00289 -0.00273 1.91554 A55 1.87133 -0.00164 0.00000 -0.02140 -0.02149 1.84984 A56 1.91506 -0.00041 0.00000 0.00624 0.00629 1.92135 A57 1.98458 0.00143 0.00000 0.00906 0.00896 1.99353 A58 1.92275 0.00156 0.00000 0.00380 0.00398 1.92673 A59 1.91702 -0.00065 0.00000 0.00019 0.00011 1.91714 A60 1.85343 -0.00019 0.00000 0.00270 0.00263 1.85605 D1 2.18212 -0.00356 0.00000 0.09660 0.09697 2.27909 D2 -1.29119 0.00338 0.00000 0.07082 0.07088 -1.22032 D3 -1.53928 -0.00635 0.00000 0.07366 0.07406 -1.46522 D4 1.27059 0.00059 0.00000 0.04788 0.04797 1.31856 D5 -0.61041 0.00284 0.00000 -0.02953 -0.02928 -0.63969 D6 -2.69851 0.00216 0.00000 -0.02499 -0.02491 -2.72341 D7 1.51206 0.00176 0.00000 -0.03866 -0.03867 1.47339 D8 1.97209 0.00035 0.00000 -0.04798 -0.04769 1.92439 D9 -0.11601 -0.00033 0.00000 -0.04344 -0.04332 -0.15933 D10 -2.18862 -0.00073 0.00000 -0.05711 -0.05709 -2.24571 D11 -1.01083 0.00253 0.00000 0.18147 0.18097 -0.82986 D12 2.28947 0.00077 0.00000 0.14791 0.14774 2.43721 D13 2.37320 0.00387 0.00000 0.13114 0.13113 2.50433 D14 -0.60969 0.00211 0.00000 0.09757 0.09790 -0.51178 D15 2.44246 -0.00262 0.00000 -0.06940 -0.06944 2.37301 D16 -1.83755 -0.00218 0.00000 -0.07096 -0.07091 -1.90846 D17 0.25857 -0.00233 0.00000 -0.06645 -0.06650 0.19207 D18 -0.47571 -0.00056 0.00000 -0.11258 -0.11284 -0.58854 D19 1.52747 -0.00013 0.00000 -0.11413 -0.11430 1.41317 D20 -2.65959 -0.00028 0.00000 -0.10962 -0.10990 -2.76949 D21 -0.37820 0.00882 0.00000 0.05730 0.05750 -0.32070 D22 -3.10102 0.00514 0.00000 0.07549 0.07584 -3.02519 D23 2.59553 0.00803 0.00000 0.09309 0.09274 2.68827 D24 -0.12729 0.00435 0.00000 0.11127 0.11108 -0.01622 D25 0.12220 -0.00182 0.00000 -0.07114 -0.07116 0.05104 D26 -1.98994 -0.00169 0.00000 -0.06939 -0.06929 -2.05923 D27 2.27521 -0.00287 0.00000 -0.06918 -0.06919 2.20602 D28 -2.83357 0.00304 0.00000 -0.10695 -0.10729 -2.94085 D29 1.33748 0.00317 0.00000 -0.10520 -0.10542 1.23206 D30 -0.68055 0.00199 0.00000 -0.10500 -0.10532 -0.78587 D31 1.52740 0.00051 0.00000 -0.03694 -0.03702 1.49038 D32 -2.67723 0.00214 0.00000 -0.02479 -0.02476 -2.70199 D33 -0.58587 0.00048 0.00000 -0.03344 -0.03330 -0.61916 D34 -2.06196 -0.00276 0.00000 -0.05317 -0.05304 -2.11500 D35 0.01659 -0.00113 0.00000 -0.04102 -0.04078 -0.02419 D36 2.10795 -0.00280 0.00000 -0.04968 -0.04932 2.05864 D37 2.64263 -0.00023 0.00000 0.01815 0.01803 2.66066 D38 -1.61776 -0.00087 0.00000 0.01750 0.01742 -1.60034 D39 0.51021 -0.00136 0.00000 0.01822 0.01802 0.52823 D40 0.45581 0.00049 0.00000 0.02279 0.02277 0.47858 D41 2.47861 -0.00015 0.00000 0.02213 0.02215 2.50076 D42 -1.67661 -0.00063 0.00000 0.02285 0.02275 -1.65386 D43 -1.55529 0.00047 0.00000 0.02379 0.02369 -1.53160 D44 0.46750 -0.00017 0.00000 0.02313 0.02308 0.49059 D45 2.59547 -0.00066 0.00000 0.02385 0.02368 2.61915 D46 -3.10111 -0.00010 0.00000 0.00450 0.00446 -3.09665 D47 1.15701 -0.00007 0.00000 0.00475 0.00467 1.16168 D48 -0.97372 -0.00077 0.00000 0.00257 0.00253 -0.97119 D49 1.04729 -0.00042 0.00000 0.00694 0.00692 1.05422 D50 -0.97777 -0.00039 0.00000 0.00719 0.00714 -0.97063 D51 -3.10850 -0.00110 0.00000 0.00501 0.00499 -3.10351 D52 -0.97249 0.00013 0.00000 0.00644 0.00638 -0.96611 D53 -2.99755 0.00017 0.00000 0.00669 0.00660 -2.99096 D54 1.15491 -0.00054 0.00000 0.00451 0.00445 1.15935 D55 0.64814 0.00026 0.00000 0.02260 0.02234 0.67048 D56 2.74447 0.00060 0.00000 0.02740 0.02719 2.77166 D57 -1.50919 0.00146 0.00000 0.02598 0.02586 -1.48333 D58 2.76951 0.00001 0.00000 0.02431 0.02415 2.79366 D59 -1.41735 0.00034 0.00000 0.02911 0.02901 -1.38834 D60 0.61218 0.00121 0.00000 0.02768 0.02767 0.63985 D61 -1.48669 -0.00003 0.00000 0.02307 0.02295 -1.46374 D62 0.60963 0.00030 0.00000 0.02787 0.02781 0.63744 D63 2.63916 0.00117 0.00000 0.02645 0.02647 2.66563 D64 -2.68019 0.00001 0.00000 0.03175 0.03159 -2.64860 D65 1.57129 -0.00024 0.00000 0.03297 0.03280 1.60409 D66 -0.52150 -0.00114 0.00000 0.03074 0.03063 -0.49087 D67 1.45000 0.00131 0.00000 0.03451 0.03452 1.48453 D68 -0.58170 0.00106 0.00000 0.03573 0.03573 -0.54597 D69 -2.67448 0.00016 0.00000 0.03351 0.03356 -2.64092 D70 -0.60579 0.00042 0.00000 0.03286 0.03287 -0.57292 D71 -2.63749 0.00017 0.00000 0.03408 0.03408 -2.60341 D72 1.55291 -0.00073 0.00000 0.03186 0.03191 1.58482 D73 -1.00887 0.00015 0.00000 -0.02128 -0.02142 -1.03029 D74 -3.04586 0.00104 0.00000 -0.01927 -0.01945 -3.06530 D75 1.09426 -0.00004 0.00000 -0.02476 -0.02507 1.06919 D76 1.14288 -0.00054 0.00000 -0.01940 -0.01941 1.12347 D77 -0.89410 0.00034 0.00000 -0.01739 -0.01743 -0.91154 D78 -3.03717 -0.00074 0.00000 -0.02288 -0.02306 -3.06023 D79 -3.10455 -0.00037 0.00000 -0.02123 -0.02123 -3.12578 D80 1.14165 0.00052 0.00000 -0.01923 -0.01925 1.12239 D81 -1.00142 -0.00056 0.00000 -0.02471 -0.02488 -1.02630 D82 -0.46348 0.00253 0.00000 0.02371 0.02360 -0.43987 D83 1.61968 0.00193 0.00000 0.02061 0.02063 1.64031 D84 -2.62782 0.00223 0.00000 0.02624 0.02625 -2.60157 D85 1.64288 0.00145 0.00000 0.02024 0.02009 1.66297 D86 -2.55714 0.00086 0.00000 0.01714 0.01711 -2.54003 D87 -0.52146 0.00115 0.00000 0.02277 0.02273 -0.49872 D88 -2.60855 0.00055 0.00000 0.01849 0.01836 -2.59019 D89 -0.52539 -0.00005 0.00000 0.01539 0.01538 -0.51001 D90 1.51029 0.00025 0.00000 0.02102 0.02100 1.53130 Item Value Threshold Converged? Maximum Force 0.039753 0.000450 NO RMS Force 0.005214 0.000300 NO Maximum Displacement 0.353728 0.001800 NO RMS Displacement 0.073631 0.001200 NO Predicted change in Energy=-2.022741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275032 -0.675415 -1.147444 2 6 0 -1.047066 -0.797382 -0.993455 3 6 0 -0.611869 0.450026 -0.523735 4 6 0 0.730181 0.615241 -0.852658 5 1 0 1.847475 -0.844344 -2.048064 6 1 0 -0.845535 -1.149422 -1.999169 7 6 0 -2.024009 -1.601420 -0.200911 8 1 0 -2.806533 -2.023982 -0.861430 9 1 0 -1.478917 -2.480559 0.214082 10 6 0 -2.665303 -0.826937 0.964819 11 1 0 -3.665873 -1.248694 1.177128 12 1 0 -2.063784 -0.980961 1.881680 13 6 0 -2.795985 0.678684 0.696641 14 1 0 -3.219801 1.172433 1.591636 15 1 0 -3.520298 0.849466 -0.122969 16 6 0 -1.452057 1.333707 0.339222 17 1 0 -1.637257 2.284878 -0.203718 18 1 0 -0.900128 1.611696 1.258534 19 6 0 1.717718 1.669925 -0.495975 20 1 0 2.153621 2.188515 -1.366379 21 1 0 1.238467 2.447145 0.127134 22 6 0 2.830288 0.922509 0.306412 23 1 0 3.308689 1.613725 1.017844 24 1 0 3.616588 0.600482 -0.402925 25 6 0 2.298337 -0.330190 1.047357 26 1 0 1.500370 -0.015108 1.745965 27 1 0 3.100638 -0.774067 1.657863 28 6 0 1.707601 -1.411823 0.083024 29 1 0 2.478461 -2.160624 -0.174171 30 1 0 0.896593 -1.962490 0.589636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.330392 0.000000 3 C 2.283862 1.402162 0.000000 4 C 1.431627 2.274628 1.391612 0.000000 5 H 1.080437 3.081034 3.169754 2.192653 0.000000 6 H 2.333864 1.084439 2.188547 2.628955 2.710677 7 C 3.554867 1.492990 2.511331 3.594985 4.355861 8 H 4.308087 2.148884 3.324350 4.412927 4.945649 9 H 3.563219 2.116064 3.143958 3.949940 4.342740 10 C 4.473349 2.540551 2.839545 4.112469 5.426134 11 H 5.490430 3.431219 3.886583 5.188407 6.400185 12 H 4.518478 3.055130 3.153062 4.222642 5.546125 13 C 4.669841 2.844980 2.512363 3.852038 5.604886 14 H 5.578587 3.909430 3.434818 4.678396 6.556835 15 H 5.135173 3.096245 2.962959 4.319014 5.948779 16 C 3.699157 2.545896 1.493822 2.588230 4.618436 17 H 4.258565 3.236099 2.126150 2.968766 5.033587 18 H 3.968745 3.301015 2.146871 2.847448 4.951267 19 C 2.474066 3.738866 2.629810 1.488224 2.957594 20 H 3.003656 4.393068 3.373474 2.182953 3.123563 21 H 3.372873 4.123874 2.799261 2.138743 3.992026 22 C 2.661933 4.436390 3.572230 2.418327 3.103425 23 H 3.750253 5.369484 4.370518 3.338330 4.192497 24 H 2.768593 4.904326 4.232857 2.921270 2.814918 25 C 2.446117 3.946506 3.397994 2.638752 3.170057 26 H 2.976340 3.821753 3.135193 2.782691 3.899072 27 H 3.348481 4.922752 4.476660 3.721822 3.912704 28 C 1.497820 3.020684 3.035552 2.437178 2.209781 29 H 2.145076 3.867686 4.060521 3.349964 2.375334 30 H 2.194818 2.764320 3.055370 2.958480 3.018590 6 7 8 9 10 6 H 0.000000 7 C 2.197005 0.000000 8 H 2.429983 1.107786 0.000000 9 H 2.659244 1.114553 1.768546 0.000000 10 C 3.492960 1.539483 2.188161 2.169235 0.000000 11 H 4.248885 2.172355 2.344196 2.688443 1.106389 12 H 4.071056 2.173415 3.027246 2.317702 1.107331 13 C 3.796527 2.569128 3.119631 3.456638 1.534891 14 H 4.891015 3.512464 4.050357 4.274656 2.167452 15 H 3.830148 2.872594 3.051473 3.920447 2.173621 16 C 3.464372 3.038724 3.814479 3.816413 2.555723 17 H 3.955361 3.905495 4.512877 4.786336 3.479331 18 H 4.270759 3.703673 4.620258 4.262913 3.024738 19 C 4.096166 4.978883 5.852124 5.286698 5.251581 20 H 4.531797 5.759732 6.527115 6.123189 6.144058 21 H 4.668996 5.209821 6.109850 5.627967 5.163405 22 C 4.808355 5.494706 6.466794 5.491689 5.804789 23 H 5.830516 6.345091 7.359383 6.350619 6.453543 24 H 5.051802 6.058507 6.953742 5.986458 6.585620 25 C 4.453807 4.675133 5.707198 4.425617 4.989117 26 H 4.562451 4.327580 5.420654 4.159479 4.315331 27 H 5.393242 5.513761 6.542462 5.095974 5.807683 28 C 3.304978 3.747195 4.652326 3.363520 4.499104 29 H 3.924551 4.537142 5.331244 3.989228 5.434549 30 H 3.224593 3.047171 3.977754 2.460180 3.757306 11 12 13 14 15 11 H 0.000000 12 H 1.770526 0.000000 13 C 2.168492 2.166762 0.000000 14 H 2.496528 2.461220 1.106537 0.000000 15 H 2.472594 3.080668 1.107048 1.770446 0.000000 16 C 3.503122 2.847995 1.537188 2.172434 2.173875 17 H 4.302110 3.898270 2.175582 2.639181 2.369129 18 H 3.979673 2.909343 2.186438 2.384280 3.058567 19 C 6.348280 5.194247 4.772673 5.383745 5.314988 20 H 7.221519 6.195318 5.570839 6.217390 5.960913 21 H 6.230110 5.072988 4.441689 4.862696 5.026030 22 C 6.904519 5.482391 5.645058 6.190140 6.365505 23 H 7.540777 6.028439 6.184215 6.568497 6.965673 24 H 7.677907 6.323528 6.506632 7.144341 7.146713 25 C 6.035917 4.488619 5.205089 5.744908 6.051262 26 H 5.341851 3.695197 4.476728 4.869710 5.426556 27 H 6.800151 5.173409 6.148545 6.613713 7.045852 28 C 5.486155 4.200494 5.002903 5.764857 5.699718 29 H 6.356923 5.123487 6.053080 6.833560 6.711809 30 H 4.655186 3.375887 4.541188 5.270337 5.284301 16 17 18 19 20 16 C 0.000000 17 H 1.110769 0.000000 18 H 1.107717 1.770512 0.000000 19 C 3.295159 3.423366 3.151954 0.000000 20 H 4.079300 3.966336 4.067957 1.102973 0.000000 21 H 2.919529 2.899238 2.559616 1.105449 1.770586 22 C 4.302167 4.698429 3.911205 1.562136 2.204287 23 H 4.817015 5.138583 4.215694 2.196814 2.710919 24 H 5.174897 5.520847 4.917695 2.181300 2.364394 25 C 4.163588 4.888013 3.747759 2.592191 3.491552 26 H 3.537662 4.351539 2.940488 2.812982 3.869027 27 H 5.187346 5.938878 4.675197 3.539009 4.338176 28 C 4.193687 4.993585 4.162181 3.135684 3.906678 29 H 5.284212 6.058258 5.262881 3.918596 4.521271 30 H 4.055094 5.008986 4.055914 3.879077 4.757831 21 22 23 24 25 21 H 0.000000 22 C 2.211458 0.000000 23 H 2.402867 1.101263 0.000000 24 H 3.057218 1.106855 1.772018 0.000000 25 C 3.111869 1.549589 2.191001 2.169621 0.000000 26 H 2.958360 2.172584 2.540330 3.078158 1.106382 27 H 4.023310 2.185836 2.480819 2.530304 1.101559 28 C 3.887631 2.599892 3.548424 2.815981 1.564877 29 H 4.781204 3.140136 4.044242 2.995225 2.207955 30 H 4.446985 3.484625 4.334845 3.866830 2.199727 26 27 28 29 30 26 H 0.000000 27 H 1.773314 0.000000 28 C 2.181544 2.197136 0.000000 29 H 3.040859 2.380335 1.105024 0.000000 30 H 2.343915 2.722366 1.103460 1.767757 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.258632 -0.940341 -0.954506 2 6 0 -1.064486 -0.759659 -0.989221 3 6 0 -0.505199 0.469239 -0.610978 4 6 0 0.867224 0.431823 -0.838219 5 1 0 1.867886 -1.276174 -1.781167 6 1 0 -0.838288 -1.242314 -1.933618 7 6 0 -2.193033 -1.345949 -0.207131 8 1 0 -2.974090 -1.739781 -0.886864 9 1 0 -1.799080 -2.234064 0.339020 10 6 0 -2.810442 -0.375200 0.815835 11 1 0 -3.870297 -0.645438 0.982489 12 1 0 -2.302317 -0.499718 1.791790 13 6 0 -2.723403 1.096335 0.388166 14 1 0 -3.142835 1.733760 1.189534 15 1 0 -3.357806 1.263112 -0.503616 16 6 0 -1.283033 1.538678 0.083845 17 1 0 -1.302442 2.439731 -0.565412 18 1 0 -0.767650 1.846617 1.014754 19 6 0 1.955652 1.390617 -0.505280 20 1 0 2.517575 1.752954 -1.382494 21 1 0 1.538182 2.284483 -0.006543 22 6 0 2.899827 0.605684 0.460475 23 1 0 3.411599 1.307312 1.137666 24 1 0 3.686649 0.113750 -0.142882 25 6 0 2.156369 -0.483260 1.274538 26 1 0 1.357880 0.002069 1.866950 27 1 0 2.847354 -0.951977 1.993061 28 6 0 1.500834 -1.584095 0.376051 29 1 0 2.183812 -2.445297 0.262251 30 1 0 0.590216 -1.972258 0.863623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7099337 0.6785370 0.6004941 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0417096917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.002977 0.006170 -0.004428 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.925973326733E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0021 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 -0.003278178 -0.005214575 -0.001187191 2 6 0.003315613 -0.002403751 -0.003773026 3 6 0.002751524 0.003518797 0.004567144 4 6 -0.003513495 0.005216182 0.001402611 5 1 -0.000106323 0.000152972 0.000021350 6 1 0.001026033 -0.000675794 0.000002629 7 6 0.000417556 -0.000935712 0.000458552 8 1 -0.000538432 0.001044176 -0.000022212 9 1 -0.000748116 -0.000626227 -0.000737219 10 6 0.000080287 -0.000027533 0.000355838 11 1 0.000215994 -0.000182358 0.000448289 12 1 0.000385695 0.000234359 -0.000205098 13 6 -0.000490970 0.000036876 0.000083986 14 1 -0.000467611 0.000378203 -0.000451383 15 1 0.000366855 -0.000602682 -0.000398238 16 6 -0.000314309 0.000575272 -0.001328037 17 1 0.000223726 0.000468945 0.000810873 18 1 0.000202208 -0.000950456 0.000232221 19 6 -0.000252267 -0.000130064 -0.001045931 20 1 -0.000198689 -0.000737127 -0.000492294 21 1 0.000687362 0.000532832 -0.000152015 22 6 -0.000602034 -0.000326648 -0.000712073 23 1 -0.000825199 -0.000147484 0.000684130 24 1 0.000627433 0.000803046 0.000398617 25 6 0.000363644 -0.000410711 -0.000557383 26 1 0.000288060 -0.000224837 0.000424331 27 1 0.000377930 -0.000012633 -0.000516382 28 6 0.000232812 0.000314548 0.001249227 29 1 -0.000247778 -0.000253888 0.000335757 30 1 0.000020670 0.000586274 0.000102924 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216182 RMS 0.001391977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008563446 RMS 0.001354122 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07711 0.00068 0.00160 0.00207 0.00286 Eigenvalues --- 0.00425 0.00804 0.00878 0.01231 0.01984 Eigenvalues --- 0.02552 0.02689 0.03067 0.03070 0.03139 Eigenvalues --- 0.03159 0.03188 0.03253 0.03366 0.03374 Eigenvalues --- 0.03448 0.03590 0.04070 0.04095 0.04589 Eigenvalues --- 0.04686 0.05199 0.05724 0.06061 0.06576 Eigenvalues --- 0.06657 0.06671 0.06790 0.06929 0.07111 Eigenvalues --- 0.07156 0.07240 0.07355 0.07703 0.08356 Eigenvalues --- 0.08614 0.09283 0.09502 0.09576 0.09600 Eigenvalues --- 0.10601 0.12242 0.12900 0.14700 0.15332 Eigenvalues --- 0.16182 0.16935 0.17047 0.23783 0.24281 Eigenvalues --- 0.24371 0.24405 0.25014 0.25138 0.25309 Eigenvalues --- 0.25323 0.25414 0.25427 0.25443 0.25447 Eigenvalues --- 0.25862 0.25972 0.27347 0.27390 0.27453 Eigenvalues --- 0.27511 0.30512 0.30887 0.33433 0.33627 Eigenvalues --- 0.34389 0.34534 0.36344 0.36888 0.41697 Eigenvalues --- 0.42240 0.48385 0.60726 0.65598 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 D3 1 0.34898 0.33920 -0.26111 0.23553 0.22875 A9 D1 D24 D28 D29 1 -0.22875 0.21916 0.20163 -0.19868 -0.19052 RFO step: Lambda0=1.670444552D-03 Lambda=-4.47326952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09457764 RMS(Int)= 0.00367203 Iteration 2 RMS(Cart)= 0.00506896 RMS(Int)= 0.00031195 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00031182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70538 0.00272 0.00000 0.01289 0.01291 2.71829 R2 2.04173 -0.00010 0.00000 0.00360 0.00360 2.04532 R3 2.83047 0.00079 0.00000 0.00444 0.00446 2.83493 R4 2.64970 0.00243 0.00000 0.00918 0.00920 2.65890 R5 2.04929 0.00041 0.00000 0.00519 0.00519 2.05448 R6 2.82134 0.00025 0.00000 0.00327 0.00317 2.82452 R7 2.62977 -0.00617 0.00000 -0.00989 -0.00989 2.61987 R8 2.82291 -0.00103 0.00000 -0.00332 -0.00312 2.81980 R9 2.81234 -0.00084 0.00000 -0.00854 -0.00848 2.80385 R10 2.09341 0.00000 0.00000 0.00534 0.00534 2.09875 R11 2.10620 -0.00015 0.00000 -0.00953 -0.00953 2.09667 R12 2.90920 0.00067 0.00000 -0.00204 -0.00217 2.90703 R13 2.09077 -0.00004 0.00000 0.00125 0.00125 2.09203 R14 2.09255 0.00001 0.00000 -0.00225 -0.00225 2.09030 R15 2.90052 0.00089 0.00000 0.00287 0.00269 2.90322 R16 2.09105 -0.00002 0.00000 -0.00057 -0.00057 2.09049 R17 2.09202 -0.00004 0.00000 -0.00087 -0.00087 2.09115 R18 2.90486 0.00051 0.00000 0.00021 0.00039 2.90526 R19 2.09905 -0.00003 0.00000 -0.00528 -0.00528 2.09376 R20 2.09328 0.00005 0.00000 0.00484 0.00484 2.09812 R21 2.08432 -0.00004 0.00000 0.00418 0.00418 2.08849 R22 2.08900 -0.00001 0.00000 -0.00193 -0.00193 2.08707 R23 2.95201 0.00017 0.00000 -0.00377 -0.00377 2.94824 R24 2.08109 -0.00001 0.00000 0.00215 0.00215 2.08324 R25 2.09165 -0.00004 0.00000 0.00012 0.00012 2.09177 R26 2.92830 0.00026 0.00000 -0.00441 -0.00447 2.92383 R27 2.09076 0.00000 0.00000 0.00028 0.00028 2.09104 R28 2.08164 -0.00001 0.00000 0.00185 0.00185 2.08349 R29 2.95719 -0.00005 0.00000 -0.00441 -0.00444 2.95275 R30 2.08819 -0.00008 0.00000 -0.00088 -0.00088 2.08732 R31 2.08524 -0.00026 0.00000 -0.00018 -0.00018 2.08505 A1 2.11092 0.00054 0.00000 -0.01150 -0.01192 2.09900 A2 1.96492 -0.00132 0.00000 0.00196 0.00172 1.96663 A3 2.04305 0.00015 0.00000 -0.01773 -0.01825 2.02480 A4 2.14337 0.00051 0.00000 0.00033 -0.00109 2.14228 A5 2.09945 -0.00123 0.00000 0.01300 0.01089 2.11034 A6 2.02538 0.00065 0.00000 -0.02972 -0.03066 1.99472 A7 1.90261 -0.00856 0.00000 -0.01666 -0.01644 1.88617 A8 2.14745 0.00221 0.00000 0.00389 0.00334 2.15079 A9 2.22524 0.00646 0.00000 0.01408 0.01436 2.23960 A10 1.88459 -0.00805 0.00000 -0.03794 -0.03812 1.84646 A11 2.02163 0.00197 0.00000 0.00403 0.00382 2.02545 A12 2.30154 0.00637 0.00000 0.01458 0.01382 2.31536 A13 1.92958 0.00007 0.00000 -0.01906 -0.01939 1.91019 A14 1.87803 0.00038 0.00000 0.02515 0.02542 1.90345 A15 1.98626 -0.00043 0.00000 -0.00395 -0.00531 1.98096 A16 1.84066 -0.00008 0.00000 0.00226 0.00248 1.84314 A17 1.92745 -0.00018 0.00000 -0.02310 -0.02296 1.90449 A18 1.89505 0.00030 0.00000 0.02165 0.02150 1.91656 A19 1.90737 -0.00041 0.00000 -0.00713 -0.00701 1.90036 A20 1.90786 -0.00004 0.00000 0.01316 0.01335 1.92121 A21 1.97866 0.00070 0.00000 -0.01351 -0.01412 1.96454 A22 1.85391 0.00010 0.00000 -0.00133 -0.00139 1.85252 A23 1.90759 -0.00011 0.00000 -0.00022 -0.00002 1.90757 A24 1.90430 -0.00028 0.00000 0.00982 0.00986 1.91417 A25 1.90603 0.00014 0.00000 0.00676 0.00692 1.91296 A26 1.91387 -0.00031 0.00000 -0.00073 -0.00054 1.91333 A27 1.96512 0.00025 0.00000 -0.01005 -0.01066 1.95446 A28 1.85395 0.00005 0.00000 0.00079 0.00070 1.85465 A29 1.91005 -0.00030 0.00000 -0.00380 -0.00357 1.90648 A30 1.91149 0.00016 0.00000 0.00765 0.00780 1.91928 A31 1.95409 -0.00144 0.00000 0.00138 0.00073 1.95482 A32 1.89438 0.00076 0.00000 0.02096 0.02092 1.91531 A33 1.92585 0.00020 0.00000 -0.02200 -0.02210 1.90375 A34 1.91004 0.00042 0.00000 0.01441 0.01425 1.92429 A35 1.92792 0.00033 0.00000 -0.01722 -0.01727 1.91066 A36 1.84818 -0.00018 0.00000 0.00371 0.00390 1.85207 A37 1.98922 -0.00020 0.00000 -0.01488 -0.01472 1.97450 A38 1.92376 0.00065 0.00000 0.00815 0.00795 1.93171 A39 1.83033 -0.00071 0.00000 0.01315 0.01290 1.84323 A40 1.86041 -0.00008 0.00000 0.00065 0.00070 1.86111 A41 1.92712 0.00055 0.00000 -0.01456 -0.01442 1.91270 A42 1.93439 -0.00020 0.00000 0.00791 0.00773 1.94212 A43 1.91868 0.00003 0.00000 -0.00654 -0.00646 1.91222 A44 1.89228 0.00008 0.00000 -0.00154 -0.00138 1.89090 A45 1.96915 -0.00005 0.00000 0.01712 0.01668 1.98583 A46 1.86295 -0.00003 0.00000 -0.00116 -0.00125 1.86170 A47 1.92584 -0.00037 0.00000 -0.00774 -0.00750 1.91834 A48 1.89136 0.00035 0.00000 -0.00091 -0.00091 1.89045 A49 1.89578 -0.00069 0.00000 0.00237 0.00238 1.89816 A50 1.91849 -0.00012 0.00000 -0.00640 -0.00617 1.91232 A51 1.97545 0.00127 0.00000 0.00872 0.00826 1.98371 A52 1.86513 0.00021 0.00000 -0.00264 -0.00271 1.86243 A53 1.88987 -0.00033 0.00000 0.00017 0.00035 1.89022 A54 1.91554 -0.00041 0.00000 -0.00267 -0.00261 1.91293 A55 1.84984 -0.00004 0.00000 0.01584 0.01559 1.86543 A56 1.92135 -0.00035 0.00000 0.00117 0.00106 1.92241 A57 1.99353 0.00057 0.00000 -0.00934 -0.00915 1.98439 A58 1.92673 0.00021 0.00000 0.00206 0.00201 1.92873 A59 1.91714 -0.00042 0.00000 -0.00789 -0.00773 1.90940 A60 1.85605 0.00003 0.00000 -0.00182 -0.00186 1.85420 D1 2.27909 -0.00148 0.00000 0.06492 0.06439 2.34348 D2 -1.22032 0.00062 0.00000 0.02470 0.02497 -1.19535 D3 -1.46522 -0.00252 0.00000 0.01455 0.01394 -1.45127 D4 1.31856 -0.00043 0.00000 -0.02567 -0.02548 1.29309 D5 -0.63969 0.00054 0.00000 0.00434 0.00420 -0.63550 D6 -2.72341 0.00050 0.00000 -0.00795 -0.00799 -2.73140 D7 1.47339 0.00033 0.00000 -0.00015 -0.00024 1.47315 D8 1.92439 -0.00028 0.00000 -0.04195 -0.04199 1.88240 D9 -0.15933 -0.00033 0.00000 -0.05424 -0.05418 -0.21351 D10 -2.24571 -0.00049 0.00000 -0.04644 -0.04643 -2.29214 D11 -0.82986 0.00097 0.00000 0.00031 -0.00034 -0.83021 D12 2.43721 -0.00030 0.00000 -0.01098 -0.01160 2.42561 D13 2.50433 0.00137 0.00000 0.10770 0.10789 2.61222 D14 -0.51178 0.00010 0.00000 0.09640 0.09663 -0.41515 D15 2.37301 -0.00103 0.00000 -0.15488 -0.15470 2.21832 D16 -1.90846 -0.00088 0.00000 -0.14808 -0.14800 -2.05646 D17 0.19207 -0.00051 0.00000 -0.10576 -0.10584 0.08623 D18 -0.58854 -0.00066 0.00000 -0.05733 -0.05778 -0.64632 D19 1.41317 -0.00052 0.00000 -0.05054 -0.05108 1.36209 D20 -2.76949 -0.00015 0.00000 -0.00822 -0.00892 -2.77840 D21 -0.32070 -0.00137 0.00000 -0.10684 -0.10669 -0.42738 D22 -3.02519 -0.00176 0.00000 -0.05139 -0.05151 -3.07669 D23 2.68827 -0.00049 0.00000 -0.09600 -0.09588 2.59239 D24 -0.01622 -0.00089 0.00000 -0.04055 -0.04071 -0.05692 D25 0.05104 0.00007 0.00000 -0.05495 -0.05500 -0.00396 D26 -2.05923 -0.00005 0.00000 -0.08789 -0.08795 -2.14718 D27 2.20602 -0.00039 0.00000 -0.09224 -0.09212 2.11390 D28 -2.94085 -0.00026 0.00000 -0.06596 -0.06615 -3.00700 D29 1.23206 -0.00038 0.00000 -0.09890 -0.09910 1.13296 D30 -0.78587 -0.00071 0.00000 -0.10325 -0.10326 -0.88914 D31 1.49038 0.00039 0.00000 -0.02081 -0.02059 1.46980 D32 -2.70199 0.00063 0.00000 -0.02418 -0.02399 -2.72597 D33 -0.61916 0.00031 0.00000 -0.00315 -0.00300 -0.62216 D34 -2.11500 -0.00097 0.00000 -0.08731 -0.08759 -2.20259 D35 -0.02419 -0.00073 0.00000 -0.09068 -0.09099 -0.11518 D36 2.05864 -0.00105 0.00000 -0.06964 -0.07000 1.98864 D37 2.66066 -0.00005 0.00000 0.06756 0.06751 2.72818 D38 -1.60034 -0.00018 0.00000 0.06933 0.06933 -1.53101 D39 0.52823 -0.00008 0.00000 0.08231 0.08199 0.61021 D40 0.47858 0.00033 0.00000 0.11447 0.11435 0.59293 D41 2.50076 0.00020 0.00000 0.11624 0.11617 2.61693 D42 -1.65386 0.00030 0.00000 0.12922 0.12882 -1.52504 D43 -1.53160 0.00036 0.00000 0.11205 0.11203 -1.41956 D44 0.49059 0.00023 0.00000 0.11382 0.11385 0.60444 D45 2.61915 0.00033 0.00000 0.12680 0.12650 2.74566 D46 -3.09665 -0.00039 0.00000 -0.04152 -0.04133 -3.13798 D47 1.16168 -0.00036 0.00000 -0.04590 -0.04581 1.11587 D48 -0.97119 -0.00051 0.00000 -0.04830 -0.04812 -1.01932 D49 1.05422 -0.00027 0.00000 -0.02292 -0.02286 1.03135 D50 -0.97063 -0.00023 0.00000 -0.02730 -0.02734 -0.99798 D51 -3.10351 -0.00039 0.00000 -0.02970 -0.02966 -3.13316 D52 -0.96611 -0.00017 0.00000 -0.02667 -0.02670 -0.99281 D53 -2.99096 -0.00013 0.00000 -0.03105 -0.03118 -3.02214 D54 1.15935 -0.00029 0.00000 -0.03345 -0.03350 1.12586 D55 0.67048 -0.00010 0.00000 0.03059 0.03056 0.70104 D56 2.77166 0.00021 0.00000 0.06754 0.06750 2.83916 D57 -1.48333 0.00043 0.00000 0.07060 0.07049 -1.41284 D58 2.79366 0.00003 0.00000 0.02977 0.02977 2.82343 D59 -1.38834 0.00034 0.00000 0.06672 0.06671 -1.32163 D60 0.63985 0.00056 0.00000 0.06979 0.06971 0.70956 D61 -1.46374 0.00001 0.00000 0.03290 0.03299 -1.43075 D62 0.63744 0.00032 0.00000 0.06985 0.06993 0.70737 D63 2.66563 0.00054 0.00000 0.07292 0.07292 2.73856 D64 -2.64860 0.00027 0.00000 0.03235 0.03248 -2.61612 D65 1.60409 0.00024 0.00000 0.03822 0.03829 1.64238 D66 -0.49087 -0.00023 0.00000 0.02966 0.02978 -0.46109 D67 1.48453 0.00064 0.00000 0.05032 0.05037 1.53490 D68 -0.54597 0.00061 0.00000 0.05619 0.05617 -0.48979 D69 -2.64092 0.00014 0.00000 0.04763 0.04767 -2.59325 D70 -0.57292 0.00052 0.00000 0.05373 0.05380 -0.51912 D71 -2.60341 0.00049 0.00000 0.05960 0.05960 -2.54381 D72 1.58482 0.00003 0.00000 0.05104 0.05110 1.63592 D73 -1.03029 0.00000 0.00000 -0.05807 -0.05794 -1.08823 D74 -3.06530 0.00021 0.00000 -0.05268 -0.05262 -3.11792 D75 1.06919 -0.00008 0.00000 -0.05063 -0.05047 1.01872 D76 1.12347 -0.00028 0.00000 -0.06003 -0.06001 1.06346 D77 -0.91154 -0.00007 0.00000 -0.05464 -0.05469 -0.96623 D78 -3.06023 -0.00036 0.00000 -0.05259 -0.05254 -3.11277 D79 -3.12578 -0.00031 0.00000 -0.06626 -0.06617 3.09124 D80 1.12239 -0.00010 0.00000 -0.06087 -0.06085 1.06155 D81 -1.02630 -0.00039 0.00000 -0.05881 -0.05870 -1.08500 D82 -0.43987 0.00100 0.00000 0.02821 0.02838 -0.41149 D83 1.64031 0.00068 0.00000 0.03999 0.04004 1.68036 D84 -2.60157 0.00059 0.00000 0.03426 0.03434 -2.56723 D85 1.66297 0.00072 0.00000 0.03685 0.03694 1.69991 D86 -2.54003 0.00039 0.00000 0.04863 0.04860 -2.49143 D87 -0.49872 0.00030 0.00000 0.04290 0.04290 -0.45583 D88 -2.59019 0.00056 0.00000 0.03234 0.03250 -2.55770 D89 -0.51001 0.00024 0.00000 0.04412 0.04416 -0.46585 D90 1.53130 0.00015 0.00000 0.03838 0.03845 1.56975 Item Value Threshold Converged? Maximum Force 0.008563 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.364331 0.001800 NO RMS Displacement 0.095204 0.001200 NO Predicted change in Energy=-2.241573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247746 -0.716831 -1.092178 2 6 0 -1.037846 -0.800541 -1.005269 3 6 0 -0.595379 0.435226 -0.498482 4 6 0 0.727073 0.606806 -0.877591 5 1 0 1.837392 -0.934843 -1.973226 6 1 0 -0.869146 -1.108521 -2.034182 7 6 0 -2.082354 -1.594484 -0.289244 8 1 0 -2.903831 -1.844923 -0.993456 9 1 0 -1.648498 -2.567293 0.021287 10 6 0 -2.670679 -0.871584 0.934590 11 1 0 -3.676357 -1.283794 1.144966 12 1 0 -2.058087 -1.082704 1.831085 13 6 0 -2.777641 0.646895 0.727100 14 1 0 -3.201448 1.116573 1.634598 15 1 0 -3.488678 0.860734 -0.093410 16 6 0 -1.412597 1.283050 0.417995 17 1 0 -1.549883 2.288967 -0.025726 18 1 0 -0.853358 1.437483 1.364631 19 6 0 1.728661 1.661204 -0.583412 20 1 0 2.182847 2.094475 -1.493039 21 1 0 1.263667 2.498116 -0.032844 22 6 0 2.832393 0.964932 0.271587 23 1 0 3.287184 1.699552 0.956270 24 1 0 3.636673 0.624386 -0.408434 25 6 0 2.323029 -0.256968 1.072467 26 1 0 1.554819 0.084363 1.792019 27 1 0 3.149600 -0.679007 1.667658 28 6 0 1.696148 -1.375160 0.179073 29 1 0 2.442954 -2.158640 -0.041142 30 1 0 0.881242 -1.872450 0.732283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288775 0.000000 3 C 2.253180 1.407028 0.000000 4 C 1.438458 2.260944 1.386378 0.000000 5 H 1.082339 3.036770 3.157584 2.193150 0.000000 6 H 2.349899 1.087186 2.194647 2.613038 2.712791 7 C 3.536177 1.494669 2.524797 3.617280 4.316867 8 H 4.303247 2.138405 3.282230 4.382678 4.926195 9 H 3.612789 2.132633 3.224025 4.065246 4.335251 10 C 4.414271 2.536580 2.840478 4.124845 5.364895 11 H 5.438111 3.437846 3.892092 5.201471 6.343999 12 H 4.428076 3.027443 3.141737 4.236565 5.446963 13 C 4.623122 2.850098 2.511797 3.854824 5.576037 14 H 5.531004 3.914766 3.435966 4.690867 6.527987 15 H 5.091165 3.098047 2.952341 4.295577 5.926621 16 C 3.654801 2.550974 1.492173 2.591146 4.604283 17 H 4.242507 3.281271 2.137974 2.956327 5.065505 18 H 3.884793 3.264844 2.131258 2.866242 4.899935 19 C 2.478945 3.727158 2.628953 1.483736 2.946670 20 H 2.989740 4.357970 3.385379 2.170533 3.086533 21 H 3.385015 4.138080 2.815739 2.139762 3.984903 22 C 2.683148 4.441396 3.552916 2.425125 3.104570 23 H 3.767539 5.366934 4.334642 3.333362 4.198081 24 H 2.823710 4.923185 4.237234 2.947233 2.849066 25 C 2.460365 3.988476 3.385870 2.663814 3.157785 26 H 3.009119 3.915327 3.161147 2.843400 3.910972 27 H 3.351891 4.969307 4.467499 3.741689 3.878579 28 C 1.500180 3.034399 2.997945 2.446187 2.201413 29 H 2.147560 3.858749 4.021040 3.360295 2.365868 30 H 2.190533 2.801958 3.003424 2.960096 3.018792 6 7 8 9 10 6 H 0.000000 7 C 2.180101 0.000000 8 H 2.401112 1.110612 0.000000 9 H 2.638248 1.109512 1.768441 0.000000 10 C 3.480698 1.538337 2.172351 2.180460 0.000000 11 H 4.244777 2.166641 2.341904 2.649951 1.107053 12 H 4.044074 2.181354 3.045373 2.376371 1.106140 13 C 3.787943 2.557374 3.030742 3.479100 1.536317 14 H 4.883709 3.507616 3.970605 4.311066 2.173590 15 H 3.808740 2.836229 2.910791 3.892401 2.174127 16 C 3.468158 3.037921 3.741683 3.877908 2.547957 17 H 4.005024 3.928633 4.456313 4.857488 3.488190 18 H 4.246682 3.665864 4.532020 4.298261 2.969744 19 C 4.065059 5.020944 5.824177 5.445277 5.298445 20 H 4.457206 5.766237 6.453118 6.221291 6.184464 21 H 4.643498 5.292540 6.095310 5.843116 5.269713 22 C 4.828785 5.569549 6.511519 5.711185 5.839191 23 H 5.839791 6.421364 7.395499 6.590987 6.489016 24 H 5.093960 6.135541 7.015549 6.189063 6.619994 25 C 4.535019 4.801105 5.840352 4.713343 5.033277 26 H 4.683844 4.514334 5.600052 4.519736 4.416316 27 H 5.480732 5.660469 6.714531 5.412754 5.869422 28 C 3.398577 3.813726 4.770253 3.554256 4.460221 29 H 4.005617 4.567082 5.439985 4.112283 5.362630 30 H 3.361662 3.147012 4.160013 2.718070 3.695781 11 12 13 14 15 11 H 0.000000 12 H 1.769179 0.000000 13 C 2.170221 2.174408 0.000000 14 H 2.495403 2.486503 1.106238 0.000000 15 H 2.483505 3.086620 1.106588 1.770302 0.000000 16 C 3.498826 2.830243 1.537396 2.169753 2.179449 17 H 4.319379 3.882548 2.184156 2.618941 2.409016 18 H 3.927203 2.832012 2.175854 2.385244 3.066502 19 C 6.393318 5.262916 4.801356 5.433430 5.301083 20 H 7.259618 6.255381 5.624140 6.303098 5.970534 21 H 6.331976 5.227863 4.509624 4.962487 5.026875 22 C 6.941425 5.526449 5.637474 6.187732 6.332457 23 H 7.578051 6.089184 6.159765 6.549987 6.907803 24 H 7.715868 6.352944 6.514090 7.153749 7.136226 25 C 6.087057 4.522335 5.191636 5.720354 6.031954 26 H 5.445708 3.796928 4.496744 4.869529 5.440079 27 H 6.872603 5.225867 6.146125 6.600076 7.038387 28 C 5.459406 4.112050 4.940023 5.684517 5.652954 29 H 6.294297 4.992218 5.976272 6.737536 6.656095 30 H 4.613950 3.235849 4.442358 5.139726 5.219986 16 17 18 19 20 16 C 0.000000 17 H 1.107973 0.000000 18 H 1.110278 1.772925 0.000000 19 C 3.318632 3.384368 3.242182 0.000000 20 H 4.151828 4.015483 4.220954 1.105184 0.000000 21 H 2.973555 2.821322 2.749486 1.104430 1.772001 22 C 4.259410 4.587570 3.873346 1.560141 2.193554 23 H 4.748806 4.970809 4.168876 2.191138 2.715629 24 H 5.158677 5.460554 4.895433 2.178559 2.334767 25 C 4.093274 4.763114 3.611919 2.602805 3.482924 26 H 3.482865 4.219437 2.795159 2.856452 3.902124 27 H 5.121032 5.810470 4.538175 3.544428 4.314721 28 C 4.097251 4.899437 3.976996 3.130806 3.882165 29 H 5.188575 5.976971 5.076807 3.923707 4.501627 30 H 3.913777 4.878763 3.790034 3.864696 4.731038 21 22 23 24 25 21 H 0.000000 22 C 2.214550 0.000000 23 H 2.389701 1.102403 0.000000 24 H 3.046816 1.106918 1.772158 0.000000 25 C 3.151896 1.547224 2.184277 2.166914 0.000000 26 H 3.039917 2.172397 2.511652 3.076969 1.106530 27 H 4.067254 2.179947 2.486472 2.499246 1.102537 28 C 3.903104 2.603006 3.548138 2.847628 1.562526 29 H 4.803765 3.163251 4.073474 3.050426 2.207003 30 H 4.453483 3.474185 4.312531 3.889450 2.191861 26 27 28 29 30 26 H 0.000000 27 H 1.772435 0.000000 28 C 2.179858 2.193864 0.000000 29 H 3.029905 2.368261 1.104560 0.000000 30 H 2.325051 2.728495 1.103363 1.766079 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.196219 -1.013733 -0.885556 2 6 0 -1.075878 -0.756436 -0.984859 3 6 0 -0.484251 0.458251 -0.592125 4 6 0 0.871208 0.387484 -0.874554 5 1 0 1.803034 -1.426710 -1.680970 6 1 0 -0.887998 -1.216451 -1.951844 7 6 0 -2.275094 -1.292400 -0.271654 8 1 0 -3.076349 -1.511632 -1.008802 9 1 0 -2.017027 -2.268757 0.187853 10 6 0 -2.826187 -0.339753 0.803166 11 1 0 -3.894901 -0.572458 0.974235 12 1 0 -2.314397 -0.518384 1.767379 13 6 0 -2.685282 1.138402 0.408866 14 1 0 -3.091818 1.777910 1.214794 15 1 0 -3.298792 1.343702 -0.488906 16 6 0 -1.221369 1.526398 0.144286 17 1 0 -1.173069 2.475359 -0.425577 18 1 0 -0.709557 1.720577 1.110236 19 6 0 2.000526 1.316348 -0.622910 20 1 0 2.575417 1.558068 -1.535325 21 1 0 1.633447 2.275695 -0.217110 22 6 0 2.925040 0.585844 0.399675 23 1 0 3.440203 1.330204 1.028824 24 1 0 3.711286 0.047948 -0.164020 25 6 0 2.182255 -0.435786 1.293230 26 1 0 1.429053 0.102837 1.899020 27 1 0 2.892843 -0.891200 2.002632 28 6 0 1.452625 -1.558864 0.488355 29 1 0 2.083677 -2.463338 0.427104 30 1 0 0.536081 -1.857896 1.024953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7270712 0.6721133 0.6014695 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9753592001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.011427 -0.001771 0.009866 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.913411573856E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0021 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 -0.002629546 -0.002525863 -0.003040013 2 6 0.005520124 -0.003938438 -0.004196214 3 6 -0.003483145 0.004965337 -0.000725354 4 6 0.001374899 0.000238277 0.008405718 5 1 -0.002379690 -0.001079714 -0.000978204 6 1 0.002335022 0.000374885 0.000604153 7 6 -0.000174240 0.000252813 0.000449072 8 1 0.000231671 -0.000182883 -0.000273055 9 1 0.000057314 -0.000364586 0.000360892 10 6 -0.001191331 -0.000024799 0.000540548 11 1 0.000244321 -0.000014611 0.000978566 12 1 0.000919880 0.000416730 -0.000613483 13 6 0.000050863 -0.000148180 0.000226302 14 1 -0.000677849 -0.000022997 -0.000330492 15 1 0.000596872 -0.000242709 -0.000484503 16 6 0.000350033 -0.000032432 0.000962759 17 1 -0.000183910 0.000125311 0.000090380 18 1 0.000280620 0.000470715 -0.000077464 19 6 0.000562507 0.001029412 -0.002328866 20 1 -0.000731896 -0.000020354 -0.000264918 21 1 0.000563191 0.000310539 0.000339853 22 6 0.000553731 0.000102431 -0.000085314 23 1 -0.000489228 -0.000158614 0.000513874 24 1 0.000457861 0.000606895 0.000215158 25 6 -0.000438868 -0.000034949 -0.000783770 26 1 0.000177915 -0.000002361 0.000029815 27 1 0.000161821 -0.000139264 -0.000400620 28 6 -0.001532646 0.000056024 0.000735368 29 1 -0.000004802 -0.000108779 0.000158352 30 1 -0.000521496 0.000092164 -0.000028543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008405718 RMS 0.001602139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014956693 RMS 0.002106024 Search for a saddle point. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07178 -0.00065 0.00134 0.00208 0.00281 Eigenvalues --- 0.00466 0.00853 0.01164 0.01227 0.02043 Eigenvalues --- 0.02554 0.02699 0.03067 0.03070 0.03138 Eigenvalues --- 0.03158 0.03188 0.03255 0.03365 0.03374 Eigenvalues --- 0.03443 0.03584 0.04059 0.04095 0.04583 Eigenvalues --- 0.04683 0.05098 0.05722 0.06040 0.06575 Eigenvalues --- 0.06654 0.06671 0.06790 0.06922 0.07112 Eigenvalues --- 0.07156 0.07237 0.07361 0.07697 0.08432 Eigenvalues --- 0.08614 0.09327 0.09506 0.09574 0.09617 Eigenvalues --- 0.10591 0.12100 0.12874 0.14709 0.15092 Eigenvalues --- 0.16286 0.16909 0.16985 0.23785 0.24276 Eigenvalues --- 0.24370 0.24412 0.25014 0.25138 0.25309 Eigenvalues --- 0.25323 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25857 0.25972 0.27339 0.27383 0.27455 Eigenvalues --- 0.27502 0.30497 0.30875 0.33433 0.33629 Eigenvalues --- 0.34381 0.34535 0.36353 0.36899 0.41696 Eigenvalues --- 0.42229 0.48364 0.60685 0.65590 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 D3 1 0.36163 0.34641 -0.26466 0.25430 0.23221 D24 A9 D1 D12 D23 1 0.23186 -0.23102 0.19789 0.18685 0.18019 RFO step: Lambda0=4.106080478D-03 Lambda=-4.88055829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09676187 RMS(Int)= 0.00434518 Iteration 2 RMS(Cart)= 0.00572724 RMS(Int)= 0.00074790 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00074780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71829 0.00010 0.00000 -0.02721 -0.02697 2.69132 R2 2.04532 -0.00028 0.00000 -0.00264 -0.00264 2.04268 R3 2.83493 -0.00120 0.00000 -0.00545 -0.00535 2.82958 R4 2.65890 0.00033 0.00000 -0.02759 -0.02731 2.63159 R5 2.05448 -0.00032 0.00000 -0.00108 -0.00108 2.05340 R6 2.82452 0.00030 0.00000 0.00887 0.00908 2.83360 R7 2.61987 -0.00553 0.00000 0.03627 0.03627 2.65615 R8 2.81980 -0.00070 0.00000 0.00088 0.00096 2.82076 R9 2.80385 0.00015 0.00000 -0.00037 0.00003 2.80389 R10 2.09875 0.00004 0.00000 -0.00296 -0.00296 2.09579 R11 2.09667 0.00044 0.00000 0.00534 0.00534 2.10202 R12 2.90703 0.00172 0.00000 0.00304 0.00294 2.90997 R13 2.09203 -0.00003 0.00000 -0.00480 -0.00480 2.08723 R14 2.09030 -0.00007 0.00000 0.00321 0.00321 2.09351 R15 2.90322 0.00083 0.00000 -0.00098 -0.00118 2.90204 R16 2.09049 -0.00002 0.00000 -0.00363 -0.00363 2.08686 R17 2.09115 -0.00007 0.00000 0.00100 0.00100 2.09215 R18 2.90526 0.00042 0.00000 0.00216 0.00192 2.90717 R19 2.09376 0.00010 0.00000 0.00210 0.00210 2.09586 R20 2.09812 0.00014 0.00000 -0.00302 -0.00302 2.09510 R21 2.08849 -0.00009 0.00000 -0.00310 -0.00310 2.08540 R22 2.08707 0.00017 0.00000 0.00042 0.00042 2.08749 R23 2.94824 0.00077 0.00000 0.01304 0.01305 2.96129 R24 2.08324 0.00001 0.00000 0.00144 0.00144 2.08468 R25 2.09177 0.00001 0.00000 -0.00326 -0.00326 2.08851 R26 2.92383 0.00128 0.00000 0.01236 0.01201 2.93584 R27 2.09104 -0.00010 0.00000 -0.00073 -0.00073 2.09031 R28 2.08349 -0.00004 0.00000 -0.00042 -0.00042 2.08308 R29 2.95275 0.00065 0.00000 0.01136 0.01101 2.96375 R30 2.08732 0.00004 0.00000 -0.00191 -0.00191 2.08540 R31 2.08505 0.00033 0.00000 0.00101 0.00101 2.08606 A1 2.09900 0.00109 0.00000 0.02290 0.02337 2.12236 A2 1.96663 -0.00277 0.00000 -0.02014 -0.02314 1.94350 A3 2.02480 0.00169 0.00000 0.02766 0.02876 2.05357 A4 2.14228 0.00004 0.00000 0.02047 0.01832 2.16060 A5 2.11034 -0.00312 0.00000 -0.00970 -0.01153 2.09881 A6 1.99472 0.00317 0.00000 0.01926 0.01699 2.01171 A7 1.88617 -0.01496 0.00000 0.01754 0.01741 1.90359 A8 2.15079 0.00508 0.00000 0.02547 0.02571 2.17650 A9 2.23960 0.00977 0.00000 -0.04150 -0.04170 2.19790 A10 1.84646 -0.01251 0.00000 0.06594 0.06397 1.91043 A11 2.02545 0.00505 0.00000 -0.03047 -0.03467 1.99078 A12 2.31536 0.00874 0.00000 0.01898 0.01717 2.33252 A13 1.91019 -0.00027 0.00000 0.00573 0.00580 1.91599 A14 1.90345 0.00036 0.00000 -0.00981 -0.00991 1.89354 A15 1.98096 -0.00022 0.00000 -0.00347 -0.00369 1.97727 A16 1.84314 -0.00007 0.00000 0.00148 0.00152 1.84465 A17 1.90449 0.00058 0.00000 0.01446 0.01431 1.91880 A18 1.91656 -0.00037 0.00000 -0.00799 -0.00785 1.90870 A19 1.90036 -0.00039 0.00000 0.02176 0.02215 1.92250 A20 1.92121 -0.00038 0.00000 -0.01278 -0.01279 1.90842 A21 1.96454 0.00141 0.00000 -0.01744 -0.01852 1.94602 A22 1.85252 0.00027 0.00000 0.00035 0.00033 1.85285 A23 1.90757 -0.00008 0.00000 0.01530 0.01560 1.92317 A24 1.91417 -0.00089 0.00000 -0.00566 -0.00570 1.90847 A25 1.91296 0.00008 0.00000 0.01100 0.01136 1.92432 A26 1.91333 0.00016 0.00000 -0.00267 -0.00284 1.91049 A27 1.95446 -0.00052 0.00000 -0.01595 -0.01664 1.93782 A28 1.85465 -0.00006 0.00000 0.00291 0.00286 1.85751 A29 1.90648 0.00004 0.00000 0.01559 0.01586 1.92234 A30 1.91928 0.00032 0.00000 -0.00970 -0.00969 1.90959 A31 1.95482 -0.00262 0.00000 -0.01691 -0.01731 1.93751 A32 1.91531 0.00076 0.00000 -0.00508 -0.00510 1.91021 A33 1.90375 0.00092 0.00000 0.01630 0.01635 1.92010 A34 1.92429 0.00098 0.00000 -0.00701 -0.00709 1.91720 A35 1.91066 0.00059 0.00000 0.01703 0.01717 1.92783 A36 1.85207 -0.00051 0.00000 -0.00315 -0.00313 1.84894 A37 1.97450 0.00023 0.00000 0.00565 0.00606 1.98056 A38 1.93171 0.00135 0.00000 0.01276 0.01279 1.94450 A39 1.84323 -0.00265 0.00000 -0.02449 -0.02548 1.81775 A40 1.86111 -0.00047 0.00000 -0.00108 -0.00124 1.85987 A41 1.91270 0.00172 0.00000 0.01761 0.01725 1.92995 A42 1.94212 -0.00012 0.00000 -0.01039 -0.00937 1.93275 A43 1.91222 0.00051 0.00000 -0.00451 -0.00370 1.90852 A44 1.89090 0.00060 0.00000 0.00237 0.00181 1.89271 A45 1.98583 -0.00168 0.00000 0.01123 0.01056 1.99639 A46 1.86170 -0.00029 0.00000 0.00088 0.00084 1.86254 A47 1.91834 0.00000 0.00000 -0.01913 -0.01893 1.89942 A48 1.89045 0.00095 0.00000 0.00911 0.00921 1.89966 A49 1.89816 -0.00149 0.00000 -0.01136 -0.01047 1.88769 A50 1.91232 -0.00030 0.00000 -0.00865 -0.00840 1.90392 A51 1.98371 0.00291 0.00000 0.02753 0.02562 2.00933 A52 1.86243 0.00053 0.00000 0.00571 0.00534 1.86777 A53 1.89022 -0.00067 0.00000 -0.00836 -0.00833 1.88190 A54 1.91293 -0.00113 0.00000 -0.00609 -0.00490 1.90804 A55 1.86543 -0.00075 0.00000 -0.04016 -0.04244 1.82299 A56 1.92241 -0.00029 0.00000 0.01037 0.01115 1.93356 A57 1.98439 0.00064 0.00000 0.01519 0.01541 1.99980 A58 1.92873 0.00059 0.00000 0.00435 0.00542 1.93415 A59 1.90940 -0.00010 0.00000 0.00528 0.00561 1.91502 A60 1.85420 -0.00005 0.00000 0.00581 0.00530 1.85950 D1 2.34348 -0.00357 0.00000 -0.01849 -0.01782 2.32566 D2 -1.19535 0.00097 0.00000 0.09324 0.09360 -1.10175 D3 -1.45127 -0.00304 0.00000 0.03572 0.03615 -1.41512 D4 1.29309 0.00151 0.00000 0.14745 0.14757 1.44065 D5 -0.63550 0.00034 0.00000 -0.11939 -0.11827 -0.75377 D6 -2.73140 0.00024 0.00000 -0.10638 -0.10568 -2.83709 D7 1.47315 0.00008 0.00000 -0.13121 -0.13128 1.34187 D8 1.88240 0.00070 0.00000 -0.06851 -0.06777 1.81463 D9 -0.21351 0.00061 0.00000 -0.05550 -0.05518 -0.26869 D10 -2.29214 0.00045 0.00000 -0.08034 -0.08077 -2.37292 D11 -0.83021 0.00074 0.00000 0.19346 0.19403 -0.63618 D12 2.42561 0.00118 0.00000 0.18370 0.18389 2.60950 D13 2.61222 -0.00015 0.00000 0.06732 0.06753 2.67975 D14 -0.41515 0.00029 0.00000 0.05756 0.05739 -0.35776 D15 2.21832 0.00025 0.00000 -0.05004 -0.04990 2.16841 D16 -2.05646 0.00021 0.00000 -0.05055 -0.05043 -2.10689 D17 0.08623 -0.00016 0.00000 -0.07052 -0.07017 0.01606 D18 -0.64632 -0.00017 0.00000 -0.16689 -0.16679 -0.81311 D19 1.36209 -0.00021 0.00000 -0.16740 -0.16732 1.19478 D20 -2.77840 -0.00057 0.00000 -0.18737 -0.18706 -2.96546 D21 -0.42738 0.00435 0.00000 0.11765 0.11936 -0.30802 D22 -3.07669 0.00153 0.00000 -0.00781 -0.00920 -3.08589 D23 2.59239 0.00335 0.00000 0.13412 0.13550 2.72789 D24 -0.05692 0.00053 0.00000 0.00866 0.00694 -0.04998 D25 -0.00396 -0.00048 0.00000 -0.03975 -0.03975 -0.04371 D26 -2.14718 -0.00048 0.00000 -0.01554 -0.01571 -2.16290 D27 2.11390 -0.00081 0.00000 -0.01816 -0.01834 2.09556 D28 -3.00700 0.00180 0.00000 -0.05698 -0.05674 -3.06374 D29 1.13296 0.00181 0.00000 -0.03277 -0.03270 1.10026 D30 -0.88914 0.00147 0.00000 -0.03539 -0.03533 -0.92447 D31 1.46980 0.00005 0.00000 -0.07682 -0.07540 1.39439 D32 -2.72597 0.00055 0.00000 -0.06537 -0.06362 -2.78959 D33 -0.62216 -0.00046 0.00000 -0.08564 -0.08327 -0.70543 D34 -2.20259 -0.00040 0.00000 0.08018 0.07923 -2.12336 D35 -0.11518 0.00011 0.00000 0.09163 0.09101 -0.02416 D36 1.98864 -0.00090 0.00000 0.07137 0.07136 2.06000 D37 2.72818 0.00011 0.00000 0.08997 0.08989 2.81807 D38 -1.53101 0.00000 0.00000 0.09573 0.09568 -1.43533 D39 0.61021 -0.00044 0.00000 0.06690 0.06702 0.67723 D40 0.59293 0.00018 0.00000 0.07436 0.07434 0.66726 D41 2.61693 0.00007 0.00000 0.08012 0.08012 2.69705 D42 -1.52504 -0.00037 0.00000 0.05129 0.05146 -1.47357 D43 -1.41956 0.00014 0.00000 0.06888 0.06887 -1.35069 D44 0.60444 0.00004 0.00000 0.07463 0.07466 0.67910 D45 2.74566 -0.00040 0.00000 0.04580 0.04600 2.79166 D46 -3.13798 -0.00027 0.00000 -0.07310 -0.07312 3.07209 D47 1.11587 -0.00034 0.00000 -0.08139 -0.08149 1.03438 D48 -1.01932 -0.00051 0.00000 -0.05635 -0.05636 -1.07567 D49 1.03135 -0.00065 0.00000 -0.09984 -0.09972 0.93163 D50 -0.99798 -0.00072 0.00000 -0.10813 -0.10809 -1.10607 D51 -3.13316 -0.00089 0.00000 -0.08309 -0.08296 3.06706 D52 -0.99281 -0.00043 0.00000 -0.10577 -0.10575 -1.09856 D53 -3.02214 -0.00049 0.00000 -0.11406 -0.11412 -3.13627 D54 1.12586 -0.00066 0.00000 -0.08902 -0.08899 1.03686 D55 0.70104 0.00024 0.00000 0.04128 0.04100 0.74204 D56 2.83916 0.00009 0.00000 0.01800 0.01795 2.85712 D57 -1.41284 0.00039 0.00000 0.02014 0.02009 -1.39275 D58 2.82343 0.00003 0.00000 0.05542 0.05518 2.87861 D59 -1.32163 -0.00012 0.00000 0.03214 0.03213 -1.28950 D60 0.70956 0.00018 0.00000 0.03428 0.03427 0.74382 D61 -1.43075 0.00016 0.00000 0.06242 0.06220 -1.36855 D62 0.70737 0.00001 0.00000 0.03914 0.03916 0.74653 D63 2.73856 0.00032 0.00000 0.04127 0.04129 2.77985 D64 -2.61612 0.00031 0.00000 0.08754 0.08711 -2.52900 D65 1.64238 0.00005 0.00000 0.08762 0.08711 1.72949 D66 -0.46109 -0.00050 0.00000 0.06715 0.06708 -0.39400 D67 1.53490 0.00067 0.00000 0.08562 0.08575 1.62065 D68 -0.48979 0.00040 0.00000 0.08569 0.08575 -0.40404 D69 -2.59325 -0.00015 0.00000 0.06522 0.06572 -2.52753 D70 -0.51912 0.00025 0.00000 0.08222 0.08223 -0.43689 D71 -2.54381 -0.00001 0.00000 0.08229 0.08223 -2.46158 D72 1.63592 -0.00056 0.00000 0.06182 0.06220 1.69812 D73 -1.08823 0.00017 0.00000 -0.06517 -0.06576 -1.15399 D74 -3.11792 0.00055 0.00000 -0.06080 -0.06174 3.10352 D75 1.01872 0.00017 0.00000 -0.06585 -0.06717 0.95155 D76 1.06346 -0.00037 0.00000 -0.07759 -0.07750 0.98596 D77 -0.96623 0.00000 0.00000 -0.07323 -0.07349 -1.03971 D78 -3.11277 -0.00037 0.00000 -0.07828 -0.07892 3.09150 D79 3.09124 -0.00019 0.00000 -0.08184 -0.08171 3.00952 D80 1.06155 0.00019 0.00000 -0.07748 -0.07770 0.98385 D81 -1.08500 -0.00018 0.00000 -0.08253 -0.08313 -1.16812 D82 -0.41149 0.00122 0.00000 0.08895 0.08836 -0.32313 D83 1.68036 0.00075 0.00000 0.07961 0.07944 1.75979 D84 -2.56723 0.00098 0.00000 0.09235 0.09251 -2.47472 D85 1.69991 0.00075 0.00000 0.08646 0.08566 1.78558 D86 -2.49143 0.00028 0.00000 0.07711 0.07674 -2.41469 D87 -0.45583 0.00051 0.00000 0.08985 0.08981 -0.36602 D88 -2.55770 0.00040 0.00000 0.08530 0.08479 -2.47291 D89 -0.46585 -0.00007 0.00000 0.07595 0.07586 -0.38999 D90 1.56975 0.00015 0.00000 0.08869 0.08893 1.65868 Item Value Threshold Converged? Maximum Force 0.014957 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.346562 0.001800 NO RMS Displacement 0.096052 0.001200 NO Predicted change in Energy=-1.677423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325156 -0.659263 -1.134454 2 6 0 -1.026526 -0.860436 -0.914827 3 6 0 -0.617607 0.386753 -0.449447 4 6 0 0.727591 0.590167 -0.802574 5 1 0 1.928866 -0.780195 -2.022904 6 1 0 -0.697373 -1.291914 -1.856216 7 6 0 -2.137905 -1.595988 -0.227641 8 1 0 -2.935477 -1.839107 -0.958910 9 1 0 -1.746595 -2.574879 0.127250 10 6 0 -2.734869 -0.822928 0.962853 11 1 0 -3.730295 -1.227496 1.218594 12 1 0 -2.099724 -0.978594 1.857094 13 6 0 -2.834284 0.680291 0.664857 14 1 0 -3.329360 1.204006 1.501602 15 1 0 -3.473205 0.838415 -0.225363 16 6 0 -1.443185 1.285704 0.409855 17 1 0 -1.547148 2.274036 -0.082542 18 1 0 -0.922025 1.477033 1.369517 19 6 0 1.703381 1.675706 -0.536176 20 1 0 2.112135 2.134184 -1.452980 21 1 0 1.246538 2.494101 0.048445 22 6 0 2.840633 0.975784 0.283825 23 1 0 3.241881 1.682917 1.029435 24 1 0 3.670798 0.734973 -0.404857 25 6 0 2.399626 -0.323856 1.011881 26 1 0 1.666930 -0.049275 1.793747 27 1 0 3.270645 -0.762414 1.525783 28 6 0 1.737835 -1.409643 0.093829 29 1 0 2.460936 -2.204535 -0.157344 30 1 0 0.908269 -1.898530 0.633641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370466 0.000000 3 C 2.310348 1.392578 0.000000 4 C 1.424185 2.278986 1.405573 0.000000 5 H 1.080941 3.157311 3.212796 2.193207 0.000000 6 H 2.238707 1.086613 2.191639 2.585133 2.680815 7 C 3.700345 1.499475 2.508339 3.649780 4.519636 8 H 4.424459 2.145655 3.253694 4.398168 5.090698 9 H 3.833684 2.131605 3.221561 4.123553 4.620937 10 C 4.572667 2.538804 2.817928 4.135481 5.537779 11 H 5.605114 3.463609 3.882909 5.221280 6.537085 12 H 4.558632 2.974771 3.062838 4.186712 5.596720 13 C 4.725766 2.852584 2.498298 3.853367 5.660802 14 H 5.664369 3.924805 3.439200 4.705834 6.633862 15 H 5.108204 3.057400 2.899767 4.247527 5.918903 16 C 3.719072 2.556229 1.492680 2.581865 4.642950 17 H 4.238028 3.284609 2.135533 2.920325 5.017569 18 H 3.985405 3.270002 2.142432 2.868056 4.973045 19 C 2.439891 3.745368 2.656296 1.483754 2.879696 20 H 2.919613 4.371333 3.392947 2.173471 2.975232 21 H 3.368847 4.165049 2.857245 2.149070 3.934090 22 C 2.642265 4.445603 3.583862 2.407054 3.039043 23 H 3.720491 5.335550 4.331603 3.297273 4.136145 24 H 2.824579 4.987008 4.302751 2.973485 2.819244 25 C 2.423579 3.967195 3.426973 2.631232 3.104799 26 H 3.010524 3.905004 3.231277 2.834101 3.894827 27 H 3.297337 4.942860 4.510059 3.703761 3.793925 28 C 1.497349 2.993443 3.011693 2.413166 2.216586 29 H 2.152349 3.813499 4.034542 3.351293 2.406690 30 H 2.199031 2.686787 2.953624 2.879058 3.057698 6 7 8 9 10 6 H 0.000000 7 C 2.195416 0.000000 8 H 2.472588 1.109045 0.000000 9 H 2.584764 1.112339 1.770464 0.000000 10 C 3.509771 1.539891 2.183125 2.178130 0.000000 11 H 4.319401 2.182450 2.397358 2.634680 1.104513 12 H 3.981637 2.174570 3.060857 2.380165 1.107840 13 C 3.848609 2.542233 2.999037 3.473935 1.535693 14 H 4.942865 3.499974 3.933166 4.321337 2.179938 15 H 3.860470 2.776572 2.827785 3.841366 2.171879 16 C 3.512183 3.032027 3.723559 3.882785 2.533887 17 H 4.072350 3.917542 4.428704 4.857547 3.477747 18 H 4.257099 3.670523 4.524638 4.317538 2.956620 19 C 4.038922 5.055161 5.835376 5.514521 5.309268 20 H 4.449054 5.786059 6.442789 6.289849 6.170431 21 H 4.662663 5.315968 6.105793 5.887242 5.262170 22 C 4.715900 5.626851 6.544574 5.802963 5.897683 23 H 5.717895 6.424450 7.383625 6.620246 6.481145 24 H 5.029476 6.261455 7.111662 6.370746 6.732776 25 C 4.330649 4.872774 5.885858 4.800086 5.158927 26 H 4.522865 4.577674 5.653562 4.561583 4.545851 27 H 5.240559 5.746456 6.771183 5.514855 6.032144 28 C 3.121982 3.893511 4.809630 3.674254 4.593966 29 H 3.700535 4.639462 5.467844 4.233375 5.491819 30 H 3.024146 3.180018 4.161026 2.786069 3.812841 11 12 13 14 15 11 H 0.000000 12 H 1.768727 0.000000 13 C 2.179245 2.170924 0.000000 14 H 2.480533 2.530241 1.104318 0.000000 15 H 2.533594 3.086195 1.107120 1.771089 0.000000 16 C 3.493008 2.766331 1.538411 2.180881 2.173602 17 H 4.326640 3.827157 2.180676 2.613572 2.406470 18 H 3.901747 2.766733 2.188168 2.426366 3.075710 19 C 6.405672 5.218875 4.798306 5.450094 5.253066 20 H 7.250668 6.195622 5.573698 6.261362 5.863624 21 H 6.323638 5.150562 4.508102 4.971404 5.009215 22 C 6.993234 5.540929 5.695365 6.293161 6.335825 23 H 7.557614 6.025065 6.169114 6.605566 6.883319 24 H 7.827072 6.430526 6.592676 7.270268 7.147006 25 C 6.199615 4.624632 5.340651 5.949409 6.113247 26 H 5.554191 3.880119 4.697615 5.159358 5.593369 27 H 7.023092 5.384920 6.331884 6.886760 7.149033 28 C 5.585581 4.245205 5.059464 5.872772 5.684240 29 H 6.417099 5.134249 6.085852 6.920822 6.669198 30 H 4.723212 3.375076 4.545107 5.323212 5.236991 16 17 18 19 20 16 C 0.000000 17 H 1.109082 0.000000 18 H 1.108678 1.770443 0.000000 19 C 3.308770 3.336124 3.250215 0.000000 20 H 4.102484 3.909989 4.195768 1.103545 0.000000 21 H 2.970767 2.805400 2.735384 1.104653 1.770050 22 C 4.296863 4.590457 3.948110 1.567046 2.211129 23 H 4.742521 4.951840 4.182841 2.195034 2.764481 24 H 5.207676 5.449731 4.979266 2.184709 2.342175 25 C 4.209551 4.850137 3.795322 2.622877 3.492871 26 H 3.656521 4.387315 3.035173 2.899212 3.937885 27 H 5.259304 5.917590 4.755842 3.557024 4.313404 28 C 4.181347 4.938797 4.127365 3.149202 3.884769 29 H 5.267414 6.010651 5.227779 3.971608 4.541455 30 H 3.964690 4.894108 3.909721 3.843935 4.697453 21 22 23 24 25 21 H 0.000000 22 C 2.214007 0.000000 23 H 2.366803 1.103164 0.000000 24 H 3.029365 1.105192 1.771937 0.000000 25 C 3.193540 1.553581 2.176427 2.178105 0.000000 26 H 3.113129 2.169836 2.462749 3.076426 1.106144 27 H 4.109067 2.179152 2.495362 2.475816 1.102317 28 C 3.934800 2.634867 3.563908 2.929917 1.568350 29 H 4.857395 3.233145 4.138913 3.188375 2.215355 30 H 4.444332 3.481103 4.292920 3.955425 2.201547 26 27 28 29 30 26 H 0.000000 27 H 1.775465 0.000000 28 C 2.178383 2.195201 0.000000 29 H 3.013693 2.359715 1.103547 0.000000 30 H 2.311094 2.769024 1.103896 1.769201 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.308096 -0.943267 -0.933651 2 6 0 -1.058803 -0.817183 -0.901937 3 6 0 -0.519218 0.416147 -0.545542 4 6 0 0.863292 0.402935 -0.798779 5 1 0 1.952967 -1.248070 -1.745852 6 1 0 -0.723549 -1.399504 -1.755890 7 6 0 -2.306994 -1.316109 -0.237470 8 1 0 -3.074707 -1.544817 -1.004471 9 1 0 -2.079313 -2.285311 0.258622 10 6 0 -2.878601 -0.333035 0.800843 11 1 0 -3.935759 -0.574001 1.011324 12 1 0 -2.337464 -0.456247 1.759644 13 6 0 -2.750766 1.122412 0.327887 14 1 0 -3.229784 1.803579 1.053194 15 1 0 -3.295592 1.249016 -0.627545 16 6 0 -1.275426 1.511186 0.130573 17 1 0 -1.207883 2.436438 -0.477218 18 1 0 -0.804519 1.751983 1.104960 19 6 0 1.955510 1.381026 -0.570907 20 1 0 2.488580 1.667667 -1.493666 21 1 0 1.572715 2.316341 -0.124911 22 6 0 2.924184 0.649532 0.420164 23 1 0 3.362340 1.386795 1.114017 24 1 0 3.761930 0.222755 -0.160777 25 6 0 2.258688 -0.484260 1.247959 26 1 0 1.515036 -0.025068 1.925954 27 1 0 3.022176 -0.962600 1.883082 28 6 0 1.524223 -1.582584 0.402992 29 1 0 2.148954 -2.487290 0.307944 30 1 0 0.598752 -1.892477 0.918798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7492605 0.6603275 0.5835103 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9032577391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.003995 0.000811 -0.008309 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.900372609373E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0021 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 0.006756856 0.003649670 0.003848331 2 6 -0.014992854 0.008047918 0.002592841 3 6 0.002468060 -0.007038109 0.000402240 4 6 0.002566103 -0.003400135 -0.009823030 5 1 0.000941840 0.000927604 0.001402664 6 1 0.000881002 -0.000941364 0.001251172 7 6 0.000766071 -0.000748871 -0.000383719 8 1 -0.000105730 0.000431347 -0.000025617 9 1 -0.000716307 0.000390827 -0.000419819 10 6 0.001353671 0.000030570 0.000022150 11 1 0.000006898 -0.000132721 -0.000463057 12 1 -0.000108582 0.000144738 -0.000126428 13 6 -0.000073375 -0.000123074 0.000127632 14 1 0.000043112 0.000029730 0.000043860 15 1 -0.000271858 0.000044949 0.000024273 16 6 -0.001672316 -0.001221950 0.000690143 17 1 0.000321715 0.000024609 0.000133319 18 1 -0.000132283 -0.000489654 0.000061153 19 6 -0.000451074 0.000267013 0.001304466 20 1 0.000456277 -0.000465114 -0.000019646 21 1 -0.000074743 -0.000127915 -0.000326842 22 6 -0.000211206 0.000525365 0.000716395 23 1 -0.000240460 0.000116325 -0.000166611 24 1 -0.000082110 -0.000106270 0.000019072 25 6 0.000655376 0.000028441 0.000149290 26 1 0.000186523 -0.000226177 0.000263659 27 1 0.000084804 0.000061019 -0.000269569 28 6 0.001098799 -0.000237133 -0.001147187 29 1 -0.000108898 -0.000102743 0.000309376 30 1 0.000654688 0.000641106 -0.000190510 ------------------------------------------------------------------- Cartesian Forces: Max 0.014992854 RMS 0.002505315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019459137 RMS 0.002885708 Search for a saddle point. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09677 0.00119 0.00196 0.00265 0.00315 Eigenvalues --- 0.00597 0.00858 0.01175 0.01252 0.02051 Eigenvalues --- 0.02553 0.02697 0.03067 0.03070 0.03133 Eigenvalues --- 0.03158 0.03186 0.03251 0.03365 0.03373 Eigenvalues --- 0.03444 0.03576 0.04064 0.04087 0.04595 Eigenvalues --- 0.04678 0.05286 0.05716 0.06072 0.06570 Eigenvalues --- 0.06656 0.06671 0.06790 0.06957 0.07111 Eigenvalues --- 0.07150 0.07241 0.07363 0.07703 0.08380 Eigenvalues --- 0.08617 0.09236 0.09485 0.09573 0.09590 Eigenvalues --- 0.11074 0.12070 0.12846 0.14707 0.15113 Eigenvalues --- 0.16693 0.16852 0.17165 0.23786 0.24276 Eigenvalues --- 0.24375 0.24423 0.25014 0.25138 0.25309 Eigenvalues --- 0.25323 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25852 0.25975 0.27322 0.27375 0.27456 Eigenvalues --- 0.27479 0.30466 0.30843 0.33441 0.33618 Eigenvalues --- 0.34377 0.34520 0.36341 0.36882 0.41682 Eigenvalues --- 0.42210 0.48381 0.60664 0.65620 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38295 0.35116 0.27081 -0.25690 -0.23883 D12 D3 D24 D23 D28 1 0.20985 0.19359 0.17794 0.17745 -0.16075 RFO step: Lambda0=5.876967340D-03 Lambda=-5.16990355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05792838 RMS(Int)= 0.00119828 Iteration 2 RMS(Cart)= 0.00214712 RMS(Int)= 0.00022197 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00022196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69132 0.00010 0.00000 0.01687 0.01671 2.70803 R2 2.04268 -0.00073 0.00000 -0.00139 -0.00139 2.04129 R3 2.82958 0.00111 0.00000 0.00038 0.00044 2.83002 R4 2.63159 -0.00135 0.00000 0.01934 0.01936 2.65095 R5 2.05340 -0.00044 0.00000 -0.00103 -0.00103 2.05238 R6 2.83360 -0.00074 0.00000 -0.00556 -0.00557 2.82803 R7 2.65615 0.01292 0.00000 -0.01675 -0.01675 2.63940 R8 2.82076 0.00205 0.00000 0.00255 0.00252 2.82328 R9 2.80389 0.00127 0.00000 -0.00037 -0.00040 2.80349 R10 2.09579 0.00000 0.00000 0.00168 0.00168 2.09747 R11 2.10202 -0.00073 0.00000 -0.00393 -0.00393 2.09809 R12 2.90997 -0.00241 0.00000 -0.00227 -0.00229 2.90768 R13 2.08723 -0.00006 0.00000 0.00082 0.00082 2.08805 R14 2.09351 -0.00018 0.00000 -0.00150 -0.00150 2.09201 R15 2.90204 -0.00176 0.00000 -0.00069 -0.00059 2.90145 R16 2.08686 0.00003 0.00000 0.00071 0.00071 2.08757 R17 2.09215 0.00014 0.00000 -0.00010 -0.00010 2.09205 R18 2.90717 -0.00061 0.00000 -0.00043 -0.00049 2.90669 R19 2.09586 -0.00007 0.00000 -0.00172 -0.00172 2.09414 R20 2.09510 -0.00009 0.00000 0.00170 0.00170 2.09680 R21 2.08540 -0.00001 0.00000 0.00203 0.00203 2.08743 R22 2.08749 -0.00024 0.00000 -0.00050 -0.00050 2.08700 R23 2.96129 -0.00106 0.00000 -0.00798 -0.00795 2.95334 R24 2.08468 -0.00013 0.00000 -0.00022 -0.00022 2.08446 R25 2.08851 -0.00005 0.00000 0.00112 0.00112 2.08963 R26 2.93584 -0.00169 0.00000 -0.00620 -0.00623 2.92961 R27 2.09031 0.00001 0.00000 0.00018 0.00018 2.09049 R28 2.08308 -0.00008 0.00000 0.00087 0.00087 2.08395 R29 2.96375 -0.00042 0.00000 -0.00603 -0.00592 2.95784 R30 2.08540 -0.00007 0.00000 0.00086 0.00086 2.08627 R31 2.08606 -0.00087 0.00000 -0.00041 -0.00041 2.08565 A1 2.12236 -0.00081 0.00000 -0.00853 -0.00817 2.11420 A2 1.94350 0.00259 0.00000 0.01112 0.00993 1.95342 A3 2.05357 -0.00154 0.00000 -0.00885 -0.00822 2.04535 A4 2.16060 -0.00207 0.00000 -0.01499 -0.01521 2.14540 A5 2.09881 0.00507 0.00000 0.00840 0.00824 2.10705 A6 2.01171 -0.00280 0.00000 0.00042 0.00002 2.01173 A7 1.90359 0.01946 0.00000 -0.01486 -0.01511 1.88847 A8 2.17650 -0.00788 0.00000 -0.01789 -0.01792 2.15858 A9 2.19790 -0.01144 0.00000 0.02883 0.02839 2.22629 A10 1.91043 0.01768 0.00000 -0.03193 -0.03188 1.87855 A11 1.99078 -0.00595 0.00000 0.02808 0.02725 2.01803 A12 2.33252 -0.01255 0.00000 -0.00580 -0.00555 2.32698 A13 1.91599 0.00034 0.00000 -0.00387 -0.00388 1.91210 A14 1.89354 -0.00010 0.00000 0.01112 0.01107 1.90460 A15 1.97727 -0.00013 0.00000 -0.00515 -0.00513 1.97214 A16 1.84465 -0.00003 0.00000 -0.00101 -0.00100 1.84366 A17 1.91880 -0.00018 0.00000 -0.00355 -0.00376 1.91504 A18 1.90870 0.00011 0.00000 0.00300 0.00316 1.91186 A19 1.92250 0.00052 0.00000 -0.00611 -0.00610 1.91640 A20 1.90842 0.00037 0.00000 0.00430 0.00438 1.91280 A21 1.94602 -0.00173 0.00000 -0.00070 -0.00088 1.94515 A22 1.85285 -0.00016 0.00000 0.00260 0.00259 1.85544 A23 1.92317 0.00015 0.00000 -0.00143 -0.00143 1.92174 A24 1.90847 0.00095 0.00000 0.00161 0.00169 1.91015 A25 1.92432 -0.00015 0.00000 -0.00072 -0.00070 1.92362 A26 1.91049 -0.00010 0.00000 0.00208 0.00208 1.91256 A27 1.93782 0.00037 0.00000 -0.00123 -0.00129 1.93653 A28 1.85751 0.00001 0.00000 -0.00148 -0.00148 1.85603 A29 1.92234 0.00010 0.00000 -0.00306 -0.00309 1.91925 A30 1.90959 -0.00026 0.00000 0.00451 0.00456 1.91416 A31 1.93751 0.00379 0.00000 0.00686 0.00687 1.94438 A32 1.91021 -0.00119 0.00000 0.00609 0.00602 1.91623 A33 1.92010 -0.00130 0.00000 -0.01140 -0.01142 1.90868 A34 1.91720 -0.00118 0.00000 0.00480 0.00484 1.92204 A35 1.92783 -0.00089 0.00000 -0.00746 -0.00758 1.92025 A36 1.84894 0.00057 0.00000 0.00092 0.00096 1.84991 A37 1.98056 -0.00044 0.00000 -0.01056 -0.01030 1.97025 A38 1.94450 -0.00166 0.00000 -0.00378 -0.00386 1.94064 A39 1.81775 0.00352 0.00000 0.01831 0.01788 1.83563 A40 1.85987 0.00066 0.00000 0.00131 0.00122 1.86109 A41 1.92995 -0.00202 0.00000 -0.00759 -0.00777 1.92218 A42 1.93275 -0.00013 0.00000 0.00230 0.00276 1.93551 A43 1.90852 -0.00027 0.00000 0.00042 0.00054 1.90905 A44 1.89271 -0.00063 0.00000 -0.00051 -0.00067 1.89204 A45 1.99639 0.00127 0.00000 -0.00150 -0.00147 1.99492 A46 1.86254 0.00026 0.00000 -0.00003 -0.00002 1.86252 A47 1.89942 0.00028 0.00000 0.00397 0.00405 1.90346 A48 1.89966 -0.00097 0.00000 -0.00230 -0.00240 1.89726 A49 1.88769 0.00158 0.00000 0.00337 0.00357 1.89126 A50 1.90392 0.00003 0.00000 -0.00114 -0.00112 1.90280 A51 2.00933 -0.00261 0.00000 -0.00063 -0.00099 2.00834 A52 1.86777 -0.00042 0.00000 -0.00190 -0.00195 1.86582 A53 1.88190 0.00045 0.00000 0.00196 0.00192 1.88382 A54 1.90804 0.00111 0.00000 -0.00169 -0.00144 1.90659 A55 1.82299 0.00112 0.00000 0.02899 0.02852 1.85151 A56 1.93356 0.00056 0.00000 -0.00240 -0.00226 1.93130 A57 1.99980 -0.00097 0.00000 -0.01357 -0.01353 1.98626 A58 1.93415 -0.00103 0.00000 -0.00442 -0.00421 1.92994 A59 1.91502 0.00011 0.00000 -0.00621 -0.00616 1.90885 A60 1.85950 0.00016 0.00000 -0.00248 -0.00263 1.85687 D1 2.32566 0.00269 0.00000 -0.04435 -0.04400 2.28166 D2 -1.10175 -0.00195 0.00000 -0.07275 -0.07261 -1.17436 D3 -1.41512 0.00266 0.00000 -0.05696 -0.05670 -1.47183 D4 1.44065 -0.00197 0.00000 -0.08537 -0.08531 1.35534 D5 -0.75377 -0.00103 0.00000 0.06050 0.06095 -0.69281 D6 -2.83709 -0.00074 0.00000 0.05013 0.05032 -2.78677 D7 1.34187 -0.00068 0.00000 0.06484 0.06486 1.40673 D8 1.81463 -0.00086 0.00000 0.04818 0.04848 1.86311 D9 -0.26869 -0.00057 0.00000 0.03781 0.03784 -0.23085 D10 -2.37292 -0.00051 0.00000 0.05252 0.05239 -2.32053 D11 -0.63618 0.00126 0.00000 -0.10186 -0.10105 -0.73723 D12 2.60950 0.00035 0.00000 -0.06472 -0.06477 2.54473 D13 2.67975 0.00004 0.00000 -0.05777 -0.05717 2.62258 D14 -0.35776 -0.00087 0.00000 -0.02063 -0.02088 -0.37865 D15 2.16841 0.00046 0.00000 -0.00367 -0.00363 2.16478 D16 -2.10689 0.00054 0.00000 -0.00081 -0.00079 -2.10768 D17 0.01606 0.00053 0.00000 0.00753 0.00773 0.02379 D18 -0.81311 -0.00065 0.00000 0.03841 0.03862 -0.77449 D19 1.19478 -0.00056 0.00000 0.04127 0.04146 1.23623 D20 -2.96546 -0.00058 0.00000 0.04961 0.04998 -2.91548 D21 -0.30802 -0.00567 0.00000 -0.05456 -0.05420 -0.36222 D22 -3.08589 -0.00322 0.00000 -0.02465 -0.02453 -3.11043 D23 2.72789 -0.00445 0.00000 -0.09580 -0.09592 2.63197 D24 -0.04998 -0.00200 0.00000 -0.06589 -0.06625 -0.11623 D25 -0.04371 0.00080 0.00000 0.01782 0.01791 -0.02580 D26 -2.16290 0.00061 0.00000 0.00330 0.00320 -2.15970 D27 2.09556 0.00135 0.00000 0.00517 0.00511 2.10067 D28 -3.06374 -0.00209 0.00000 0.06444 0.06479 -2.99894 D29 1.10026 -0.00228 0.00000 0.04992 0.05008 1.15034 D30 -0.92447 -0.00155 0.00000 0.05179 0.05199 -0.87247 D31 1.39439 0.00002 0.00000 0.03247 0.03287 1.42727 D32 -2.78959 -0.00064 0.00000 0.02393 0.02448 -2.76511 D33 -0.70543 0.00044 0.00000 0.03558 0.03646 -0.66897 D34 -2.12336 0.00099 0.00000 -0.00798 -0.00812 -2.13148 D35 -0.02416 0.00032 0.00000 -0.01651 -0.01651 -0.04067 D36 2.06000 0.00140 0.00000 -0.00487 -0.00453 2.05547 D37 2.81807 0.00020 0.00000 0.00106 0.00102 2.81909 D38 -1.43533 0.00052 0.00000 0.00321 0.00319 -1.43214 D39 0.67723 0.00083 0.00000 0.00766 0.00769 0.68492 D40 0.66726 -0.00002 0.00000 0.01246 0.01247 0.67973 D41 2.69705 0.00030 0.00000 0.01461 0.01464 2.71169 D42 -1.47357 0.00062 0.00000 0.01906 0.01914 -1.45443 D43 -1.35069 0.00006 0.00000 0.01397 0.01400 -1.33670 D44 0.67910 0.00038 0.00000 0.01612 0.01616 0.69526 D45 2.79166 0.00069 0.00000 0.02057 0.02067 2.81232 D46 3.07209 -0.00003 0.00000 -0.00342 -0.00348 3.06860 D47 1.03438 0.00010 0.00000 -0.00244 -0.00250 1.03188 D48 -1.07567 0.00025 0.00000 -0.00865 -0.00875 -1.08443 D49 0.93163 0.00040 0.00000 0.00586 0.00588 0.93751 D50 -1.10607 0.00052 0.00000 0.00685 0.00686 -1.09921 D51 3.06706 0.00067 0.00000 0.00063 0.00061 3.06767 D52 -1.09856 -0.00005 0.00000 0.00259 0.00259 -1.09598 D53 -3.13627 0.00008 0.00000 0.00358 0.00357 -3.13270 D54 1.03686 0.00023 0.00000 -0.00264 -0.00268 1.03418 D55 0.74204 -0.00001 0.00000 -0.00541 -0.00550 0.73654 D56 2.85712 0.00019 0.00000 0.00993 0.00997 2.86709 D57 -1.39275 -0.00034 0.00000 0.00953 0.00954 -1.38321 D58 2.87861 0.00013 0.00000 -0.00928 -0.00936 2.86925 D59 -1.28950 0.00033 0.00000 0.00607 0.00610 -1.28339 D60 0.74382 -0.00020 0.00000 0.00567 0.00567 0.74950 D61 -1.36855 0.00005 0.00000 -0.01019 -0.01028 -1.37883 D62 0.74653 0.00025 0.00000 0.00515 0.00519 0.75172 D63 2.77985 -0.00028 0.00000 0.00475 0.00476 2.78461 D64 -2.52900 0.00017 0.00000 -0.01773 -0.01780 -2.54681 D65 1.72949 0.00036 0.00000 -0.01764 -0.01770 1.71179 D66 -0.39400 0.00122 0.00000 -0.01329 -0.01315 -0.40715 D67 1.62065 -0.00035 0.00000 -0.01209 -0.01203 1.60862 D68 -0.40404 -0.00016 0.00000 -0.01200 -0.01193 -0.41598 D69 -2.52753 0.00071 0.00000 -0.00765 -0.00738 -2.53491 D70 -0.43689 0.00018 0.00000 -0.01040 -0.01039 -0.44727 D71 -2.46158 0.00037 0.00000 -0.01030 -0.01029 -2.47186 D72 1.69812 0.00123 0.00000 -0.00596 -0.00574 1.69238 D73 -1.15399 -0.00064 0.00000 -0.00230 -0.00251 -1.15650 D74 3.10352 -0.00102 0.00000 -0.00128 -0.00154 3.10198 D75 0.95155 -0.00062 0.00000 0.00230 0.00195 0.95350 D76 0.98596 0.00010 0.00000 0.00020 0.00023 0.98619 D77 -1.03971 -0.00028 0.00000 0.00122 0.00120 -1.03851 D78 3.09150 0.00012 0.00000 0.00480 0.00470 3.09620 D79 3.00952 0.00003 0.00000 0.00108 0.00110 3.01063 D80 0.98385 -0.00035 0.00000 0.00210 0.00207 0.98592 D81 -1.16812 0.00005 0.00000 0.00568 0.00557 -1.16256 D82 -0.32313 -0.00142 0.00000 -0.02589 -0.02611 -0.34924 D83 1.75979 -0.00063 0.00000 -0.01414 -0.01419 1.74560 D84 -2.47472 -0.00099 0.00000 -0.02366 -0.02364 -2.49836 D85 1.78558 -0.00077 0.00000 -0.02053 -0.02076 1.76482 D86 -2.41469 0.00002 0.00000 -0.00877 -0.00883 -2.42352 D87 -0.36602 -0.00034 0.00000 -0.01829 -0.01828 -0.38430 D88 -2.47291 -0.00043 0.00000 -0.02260 -0.02278 -2.49569 D89 -0.38999 0.00036 0.00000 -0.01084 -0.01086 -0.40085 D90 1.65868 0.00000 0.00000 -0.02036 -0.02030 1.63838 Item Value Threshold Converged? Maximum Force 0.019459 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.225756 0.001800 NO RMS Displacement 0.057901 0.001200 NO Predicted change in Energy= 4.033446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270724 -0.705724 -1.094250 2 6 0 -1.044495 -0.815341 -0.978609 3 6 0 -0.617259 0.426576 -0.485638 4 6 0 0.726589 0.592961 -0.827963 5 1 0 1.839491 -0.899660 -1.991880 6 1 0 -0.775253 -1.183466 -1.964277 7 6 0 -2.123001 -1.584411 -0.282225 8 1 0 -2.944869 -1.801135 -0.996031 9 1 0 -1.724097 -2.574176 0.024235 10 6 0 -2.684264 -0.852037 0.949093 11 1 0 -3.666584 -1.277820 1.222339 12 1 0 -2.019179 -1.022389 1.817536 13 6 0 -2.815321 0.656288 0.693807 14 1 0 -3.288706 1.150504 1.560990 15 1 0 -3.487396 0.829606 -0.168672 16 6 0 -1.441121 1.288410 0.414678 17 1 0 -1.567908 2.291523 -0.038906 18 1 0 -0.896845 1.450524 1.367906 19 6 0 1.719718 1.662629 -0.562615 20 1 0 2.146750 2.091240 -1.486801 21 1 0 1.264408 2.501034 -0.006336 22 6 0 2.842624 0.977984 0.281667 23 1 0 3.252828 1.704719 1.002985 24 1 0 3.670605 0.701771 -0.397238 25 6 0 2.382688 -0.289759 1.046302 26 1 0 1.651494 0.015091 1.818435 27 1 0 3.247085 -0.723080 1.576555 28 6 0 1.715334 -1.393497 0.159559 29 1 0 2.438256 -2.195272 -0.071454 30 1 0 0.893348 -1.868077 0.722780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320695 0.000000 3 C 2.284073 1.402822 0.000000 4 C 1.433030 2.267763 1.396709 0.000000 5 H 1.080207 3.057973 3.172268 2.195717 0.000000 6 H 2.274029 1.086070 2.191705 2.588906 2.630246 7 C 3.598450 1.496528 2.520457 3.627526 4.369570 8 H 4.356695 2.140914 3.262049 4.386291 4.969353 9 H 3.702847 2.135662 3.238761 4.094247 4.423559 10 C 4.454053 2.531052 2.822378 4.108512 5.395920 11 H 5.483693 3.454477 3.888513 5.196492 6.386788 12 H 4.404796 2.968384 3.060962 4.140925 5.423655 13 C 4.663473 2.845785 2.505062 3.855505 5.594744 14 H 5.593235 3.917984 3.442294 4.705374 6.566922 15 H 5.084646 3.054442 2.915576 4.271806 5.889836 16 C 3.688839 2.554277 1.494013 2.593602 4.619695 17 H 4.260876 3.287797 2.140404 2.961830 5.060447 18 H 3.925554 3.265284 2.135946 2.862305 4.929408 19 C 2.468466 3.735540 2.644847 1.483545 2.936404 20 H 2.957114 4.346322 3.378340 2.166971 3.048770 21 H 3.386280 4.156284 2.841440 2.145941 3.979677 22 C 2.683075 4.462511 3.586586 2.420150 3.114617 23 H 3.759969 5.361381 4.339035 3.312138 4.213019 24 H 2.868152 4.987162 4.297595 2.977347 2.908684 25 C 2.447745 4.015231 3.443786 2.652306 3.146044 26 H 3.024615 3.972585 3.259650 2.862308 3.923087 27 H 3.322575 4.995501 4.528522 3.723785 3.840082 28 C 1.497580 3.040780 3.028190 2.428751 2.210877 29 H 2.151278 3.854437 4.047444 3.358028 2.392732 30 H 2.189767 2.785357 3.001274 2.913645 3.033546 6 7 8 9 10 6 H 0.000000 7 C 2.192369 0.000000 8 H 2.454842 1.109935 0.000000 9 H 2.605486 1.110259 1.768847 0.000000 10 C 3.498842 1.538679 2.179956 2.177853 0.000000 11 H 4.303861 2.177237 2.390794 2.624738 1.104946 12 H 3.984395 2.176153 3.062598 2.389779 1.107046 13 C 3.822562 2.540212 2.985173 3.474908 1.535380 14 H 4.918574 3.498009 3.920300 4.322367 2.179435 15 H 3.825228 2.775238 2.810632 3.838250 2.173095 16 C 3.494707 3.033766 3.714383 3.892568 2.532295 17 H 4.051037 3.923034 4.422890 4.868614 3.479132 18 H 4.249251 3.665682 4.511750 4.322963 2.944836 19 C 4.036062 5.038688 5.826138 5.491336 5.291868 20 H 4.414724 5.761266 6.427754 6.247623 6.159152 21 H 4.644276 5.314275 6.099686 5.889809 5.267632 22 C 4.775475 5.616162 6.546074 5.791291 5.860113 23 H 5.776824 6.431927 7.395845 6.636014 6.464439 24 H 5.076946 6.229424 7.098421 6.325526 6.679168 25 C 4.453638 4.872611 5.902393 4.809248 5.098981 26 H 4.651296 4.606299 5.687394 4.617150 4.506270 27 H 5.378536 5.747589 6.791222 5.527106 5.965840 28 C 3.279911 3.868389 4.818614 3.638956 4.502555 29 H 3.864346 4.606803 5.476150 4.180658 5.393144 30 H 3.236233 3.192000 4.206032 2.799564 3.725972 11 12 13 14 15 11 H 0.000000 12 H 1.770155 0.000000 13 C 2.178248 2.171305 0.000000 14 H 2.480772 2.529620 1.104695 0.000000 15 H 2.531455 3.087162 1.107065 1.770363 0.000000 16 C 3.491495 2.764408 1.538154 2.178674 2.176704 17 H 4.328439 3.825183 2.183323 2.612037 2.416293 18 H 3.890566 2.752653 2.183065 2.418324 3.075315 19 C 6.390974 5.182064 4.812266 5.464091 5.288020 20 H 7.244643 6.161841 5.606807 6.302237 5.922227 21 H 6.332777 5.150045 4.531830 5.001129 5.039808 22 C 6.952935 5.476998 5.682050 6.265751 6.347753 23 H 7.538032 5.991216 6.165812 6.588641 6.897044 24 H 7.770209 6.344414 6.577209 7.243482 7.162789 25 C 6.131961 4.528574 5.295144 5.874008 6.098116 26 H 5.505352 3.814473 4.650630 5.075531 5.569580 27 H 6.944928 5.280265 6.279703 6.799053 7.128105 28 C 5.487069 4.102827 5.001387 5.785876 5.667302 29 H 6.307510 4.981230 6.026365 6.830606 6.653772 30 H 4.625035 3.224359 4.486366 5.225323 5.221408 16 17 18 19 20 16 C 0.000000 17 H 1.108174 0.000000 18 H 1.109577 1.771079 0.000000 19 C 3.329571 3.387959 3.258574 0.000000 20 H 4.139200 3.991891 4.221769 1.104619 0.000000 21 H 2.994595 2.840241 2.768235 1.104390 1.771506 22 C 4.297037 4.613127 3.922606 1.562839 2.202512 23 H 4.748955 4.966827 4.173436 2.191643 2.751697 24 H 5.208943 5.486140 4.953581 2.180953 2.332360 25 C 4.184624 4.842303 3.726574 2.615332 3.484456 26 H 3.627139 4.358486 2.959304 2.896279 3.934496 27 H 5.232144 5.906074 4.684042 3.549719 4.302939 28 C 4.149809 4.939477 4.046237 3.140295 3.878145 29 H 5.236594 6.015125 5.146502 3.954861 4.523535 30 H 3.938030 4.892874 3.825454 3.847208 4.704196 21 22 23 24 25 21 H 0.000000 22 C 2.212102 0.000000 23 H 2.367839 1.103046 0.000000 24 H 3.029841 1.105784 1.772305 0.000000 25 C 3.185455 1.550284 2.176457 2.173860 0.000000 26 H 3.107980 2.169702 2.466592 3.075312 1.106241 27 H 4.102617 2.175763 2.494640 2.470916 1.102778 28 C 3.924057 2.628614 3.560084 2.919461 1.565219 29 H 4.841224 3.218347 4.126485 3.165071 2.209851 30 H 4.445046 3.477689 4.290750 3.946101 2.194057 26 27 28 29 30 26 H 0.000000 27 H 1.774631 0.000000 28 C 2.177169 2.191712 0.000000 29 H 3.012703 2.353187 1.104005 0.000000 30 H 2.306852 2.753185 1.103678 1.767655 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.229416 -0.989576 -0.900569 2 6 0 -1.080252 -0.771541 -0.959901 3 6 0 -0.511920 0.453041 -0.578709 4 6 0 0.860980 0.393403 -0.828481 5 1 0 1.820656 -1.368003 -1.721590 6 1 0 -0.804159 -1.291832 -1.872380 7 6 0 -2.299982 -1.296238 -0.269578 8 1 0 -3.097176 -1.487200 -1.017890 9 1 0 -2.067292 -2.284989 0.178642 10 6 0 -2.828002 -0.348112 0.821195 11 1 0 -3.876580 -0.600694 1.061180 12 1 0 -2.250945 -0.497438 1.754072 13 6 0 -2.725168 1.120758 0.386184 14 1 0 -3.177264 1.777793 1.150556 15 1 0 -3.309083 1.274680 -0.541687 16 6 0 -1.259633 1.522748 0.148426 17 1 0 -1.212273 2.469781 -0.425102 18 1 0 -0.759696 1.727040 1.117698 19 6 0 1.978068 1.344301 -0.607544 20 1 0 2.520163 1.593695 -1.537124 21 1 0 1.612947 2.298756 -0.188761 22 6 0 2.935183 0.624773 0.396786 23 1 0 3.398353 1.373455 1.061359 24 1 0 3.756694 0.157692 -0.177421 25 6 0 2.250613 -0.464943 1.261229 26 1 0 1.522845 0.028825 1.932284 27 1 0 3.008441 -0.941528 1.905188 28 6 0 1.490043 -1.570174 0.455059 29 1 0 2.103959 -2.484308 0.375734 30 1 0 0.574327 -1.856363 1.000646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7352713 0.6640159 0.5914242 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1902775978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000720 -0.002907 0.003976 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.905076572191E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0021 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 0.000908991 -0.000071178 0.000743907 2 6 -0.000934559 0.001677047 -0.000526066 3 6 0.002665179 -0.002184445 0.001373896 4 6 -0.002345095 0.000832476 -0.000058852 5 1 0.000458313 0.000401919 0.000182946 6 1 0.000032517 -0.000434224 0.000063581 7 6 0.000234730 -0.000113940 -0.000227855 8 1 -0.000067756 0.000120306 -0.000012480 9 1 0.000031532 -0.000113613 -0.000199712 10 6 -0.000051479 -0.000159468 0.000248064 11 1 0.000003634 -0.000014509 0.000090349 12 1 0.000109045 0.000042868 -0.000036742 13 6 0.000139552 0.000195174 -0.000061657 14 1 -0.000034599 0.000004978 -0.000017487 15 1 0.000043155 0.000010141 -0.000028520 16 6 0.000063803 -0.000054353 -0.000395647 17 1 0.000080609 0.000000471 -0.000042321 18 1 -0.000057485 0.000044830 0.000005025 19 6 -0.000087721 -0.000398661 -0.000609489 20 1 0.000103412 -0.000037671 -0.000001665 21 1 -0.000022126 0.000024891 -0.000077776 22 6 -0.000342444 -0.000330476 -0.000256714 23 1 -0.000161115 0.000089153 0.000012270 24 1 0.000044644 0.000007056 0.000074314 25 6 0.000087907 0.000016546 -0.000141789 26 1 0.000120516 -0.000020938 0.000165487 27 1 0.000051985 -0.000074032 -0.000083675 28 6 -0.000827199 0.000459588 -0.000128687 29 1 -0.000115708 -0.000035007 -0.000067485 30 1 -0.000132239 0.000115072 0.000014780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665179 RMS 0.000561671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998864 RMS 0.000273828 Search for a saddle point. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10090 0.00143 0.00196 0.00269 0.00313 Eigenvalues --- 0.00602 0.00863 0.01185 0.01338 0.02051 Eigenvalues --- 0.02553 0.02714 0.03067 0.03070 0.03137 Eigenvalues --- 0.03158 0.03200 0.03261 0.03368 0.03378 Eigenvalues --- 0.03452 0.03582 0.04068 0.04092 0.04603 Eigenvalues --- 0.04680 0.05478 0.05720 0.06093 0.06572 Eigenvalues --- 0.06658 0.06676 0.06792 0.06991 0.07113 Eigenvalues --- 0.07156 0.07246 0.07383 0.07720 0.08483 Eigenvalues --- 0.08623 0.09273 0.09497 0.09573 0.09597 Eigenvalues --- 0.11232 0.12098 0.12939 0.14762 0.15070 Eigenvalues --- 0.16715 0.16876 0.17024 0.23795 0.24279 Eigenvalues --- 0.24376 0.24427 0.25014 0.25138 0.25309 Eigenvalues --- 0.25323 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25856 0.25981 0.27330 0.27378 0.27455 Eigenvalues --- 0.27487 0.30475 0.30856 0.33446 0.33629 Eigenvalues --- 0.34383 0.34531 0.36343 0.36911 0.41693 Eigenvalues --- 0.42230 0.48441 0.60710 0.65717 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 A9 1 0.38681 0.34551 -0.26459 0.26436 -0.23200 D12 D3 D23 D24 D28 1 0.21728 0.18734 0.18485 0.18059 -0.16456 RFO step: Lambda0=2.890836130D-06 Lambda=-2.10232198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668333 RMS(Int)= 0.00039288 Iteration 2 RMS(Cart)= 0.00058138 RMS(Int)= 0.00003982 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70803 -0.00043 0.00000 0.00217 0.00218 2.71022 R2 2.04129 0.00002 0.00000 -0.00068 -0.00068 2.04062 R3 2.83002 -0.00073 0.00000 -0.00231 -0.00233 2.82769 R4 2.65095 -0.00056 0.00000 0.00090 0.00091 2.65186 R5 2.05238 0.00010 0.00000 -0.00076 -0.00076 2.05162 R6 2.82803 -0.00022 0.00000 -0.00141 -0.00141 2.82662 R7 2.63940 -0.00200 0.00000 -0.00656 -0.00656 2.63284 R8 2.82328 -0.00037 0.00000 0.00139 0.00140 2.82467 R9 2.80349 -0.00062 0.00000 -0.00195 -0.00195 2.80154 R10 2.09747 0.00003 0.00000 0.00031 0.00031 2.09778 R11 2.09809 0.00006 0.00000 0.00126 0.00126 2.09934 R12 2.90768 0.00015 0.00000 -0.00104 -0.00105 2.90663 R13 2.08805 0.00002 0.00000 -0.00026 -0.00026 2.08778 R14 2.09201 0.00003 0.00000 -0.00002 -0.00002 2.09200 R15 2.90145 0.00015 0.00000 0.00091 0.00092 2.90236 R16 2.08757 0.00000 0.00000 0.00001 0.00001 2.08758 R17 2.09205 0.00000 0.00000 -0.00033 -0.00033 2.09172 R18 2.90669 -0.00019 0.00000 0.00048 0.00048 2.90716 R19 2.09414 0.00001 0.00000 -0.00010 -0.00010 2.09404 R20 2.09680 -0.00002 0.00000 -0.00031 -0.00031 2.09648 R21 2.08743 0.00003 0.00000 0.00042 0.00042 2.08785 R22 2.08700 -0.00001 0.00000 -0.00006 -0.00006 2.08693 R23 2.95334 -0.00023 0.00000 -0.00023 -0.00023 2.95311 R24 2.08446 0.00001 0.00000 0.00028 0.00028 2.08474 R25 2.08963 -0.00001 0.00000 0.00017 0.00017 2.08980 R26 2.92961 -0.00016 0.00000 -0.00098 -0.00096 2.92865 R27 2.09049 0.00003 0.00000 -0.00012 -0.00012 2.09037 R28 2.08395 0.00003 0.00000 0.00038 0.00038 2.08433 R29 2.95784 -0.00032 0.00000 -0.00080 -0.00081 2.95702 R30 2.08627 -0.00004 0.00000 -0.00013 -0.00013 2.08614 R31 2.08565 0.00006 0.00000 0.00245 0.00245 2.08810 A1 2.11420 -0.00011 0.00000 0.00289 0.00292 2.11712 A2 1.95342 0.00006 0.00000 -0.00412 -0.00412 1.94930 A3 2.04535 0.00017 0.00000 0.00472 0.00468 2.05003 A4 2.14540 0.00021 0.00000 0.00211 0.00215 2.14755 A5 2.10705 0.00021 0.00000 -0.00018 -0.00028 2.10677 A6 2.01173 -0.00039 0.00000 -0.00278 -0.00274 2.00899 A7 1.88847 0.00105 0.00000 0.00037 0.00041 1.88889 A8 2.15858 -0.00008 0.00000 -0.00103 -0.00112 2.15746 A9 2.22629 -0.00092 0.00000 0.00100 0.00104 2.22733 A10 1.87855 -0.00017 0.00000 -0.01132 -0.01147 1.86709 A11 2.01803 -0.00027 0.00000 -0.00314 -0.00323 2.01481 A12 2.32698 0.00037 0.00000 0.00354 0.00328 2.33026 A13 1.91210 0.00007 0.00000 -0.00048 -0.00045 1.91165 A14 1.90460 -0.00009 0.00000 0.00012 0.00016 1.90477 A15 1.97214 -0.00009 0.00000 -0.00327 -0.00340 1.96874 A16 1.84366 -0.00003 0.00000 0.00100 0.00098 1.84464 A17 1.91504 0.00000 0.00000 -0.00091 -0.00089 1.91414 A18 1.91186 0.00016 0.00000 0.00386 0.00390 1.91576 A19 1.91640 0.00010 0.00000 0.00098 0.00103 1.91743 A20 1.91280 0.00007 0.00000 0.00094 0.00095 1.91376 A21 1.94515 -0.00028 0.00000 -0.00400 -0.00410 1.94105 A22 1.85544 -0.00003 0.00000 0.00084 0.00083 1.85626 A23 1.92174 0.00006 0.00000 0.00124 0.00127 1.92301 A24 1.91015 0.00010 0.00000 0.00023 0.00026 1.91042 A25 1.92362 0.00004 0.00000 -0.00079 -0.00076 1.92286 A26 1.91256 -0.00003 0.00000 0.00055 0.00058 1.91314 A27 1.93653 0.00000 0.00000 0.00005 -0.00003 1.93650 A28 1.85603 0.00000 0.00000 0.00006 0.00005 1.85608 A29 1.91925 -0.00002 0.00000 -0.00059 -0.00055 1.91870 A30 1.91416 0.00000 0.00000 0.00073 0.00073 1.91489 A31 1.94438 0.00008 0.00000 0.00189 0.00178 1.94616 A32 1.91623 -0.00007 0.00000 -0.00143 -0.00140 1.91483 A33 1.90868 0.00000 0.00000 -0.00003 0.00000 1.90867 A34 1.92204 0.00004 0.00000 0.00076 0.00079 1.92283 A35 1.92025 -0.00005 0.00000 -0.00137 -0.00135 1.91890 A36 1.84991 -0.00001 0.00000 0.00008 0.00006 1.84997 A37 1.97025 0.00002 0.00000 0.00072 0.00072 1.97097 A38 1.94064 0.00007 0.00000 0.00002 0.00002 1.94066 A39 1.83563 -0.00012 0.00000 0.00007 0.00007 1.83570 A40 1.86109 -0.00002 0.00000 -0.00009 -0.00009 1.86100 A41 1.92218 0.00013 0.00000 -0.00220 -0.00217 1.92001 A42 1.93551 -0.00009 0.00000 0.00149 0.00146 1.93697 A43 1.90905 -0.00012 0.00000 -0.00226 -0.00227 1.90678 A44 1.89204 0.00004 0.00000 0.00003 0.00004 1.89208 A45 1.99492 0.00007 0.00000 0.00238 0.00238 1.99730 A46 1.86252 0.00003 0.00000 0.00032 0.00032 1.86284 A47 1.90346 -0.00003 0.00000 0.00098 0.00098 1.90445 A48 1.89726 0.00001 0.00000 -0.00157 -0.00157 1.89569 A49 1.89126 0.00006 0.00000 0.00120 0.00122 1.89248 A50 1.90280 0.00015 0.00000 0.00072 0.00073 1.90352 A51 2.00834 -0.00033 0.00000 -0.00244 -0.00249 2.00585 A52 1.86582 -0.00007 0.00000 -0.00129 -0.00130 1.86452 A53 1.88382 0.00017 0.00000 0.00245 0.00248 1.88630 A54 1.90659 0.00003 0.00000 -0.00057 -0.00056 1.90603 A55 1.85151 -0.00004 0.00000 0.00185 0.00178 1.85329 A56 1.93130 -0.00009 0.00000 0.00075 0.00078 1.93208 A57 1.98626 0.00001 0.00000 -0.00329 -0.00328 1.98298 A58 1.92994 -0.00009 0.00000 0.00052 0.00050 1.93045 A59 1.90885 0.00018 0.00000 0.00005 0.00011 1.90896 A60 1.85687 0.00002 0.00000 0.00014 0.00013 1.85700 D1 2.28166 0.00041 0.00000 0.02631 0.02617 2.30783 D2 -1.17436 0.00033 0.00000 -0.00048 -0.00042 -1.17478 D3 -1.47183 0.00068 0.00000 0.03333 0.03318 -1.43865 D4 1.35534 0.00059 0.00000 0.00654 0.00658 1.36192 D5 -0.69281 -0.00043 0.00000 -0.01536 -0.01542 -0.70824 D6 -2.78677 -0.00025 0.00000 -0.01751 -0.01753 -2.80430 D7 1.40673 -0.00022 0.00000 -0.01599 -0.01602 1.39071 D8 1.86311 -0.00028 0.00000 -0.00917 -0.00923 1.85388 D9 -0.23085 -0.00010 0.00000 -0.01133 -0.01134 -0.24218 D10 -2.32053 -0.00007 0.00000 -0.00980 -0.00982 -2.33035 D11 -0.73723 0.00014 0.00000 -0.00896 -0.00895 -0.74618 D12 2.54473 -0.00020 0.00000 -0.01150 -0.01149 2.53324 D13 2.62258 0.00000 0.00000 -0.00376 -0.00374 2.61884 D14 -0.37865 -0.00034 0.00000 -0.00631 -0.00628 -0.38492 D15 2.16478 0.00001 0.00000 -0.02535 -0.02536 2.13942 D16 -2.10768 -0.00004 0.00000 -0.02435 -0.02434 -2.13202 D17 0.02379 0.00003 0.00000 -0.02155 -0.02154 0.00226 D18 -0.77449 -0.00019 0.00000 -0.02109 -0.02110 -0.79559 D19 1.23623 -0.00023 0.00000 -0.02010 -0.02008 1.21615 D20 -2.91548 -0.00016 0.00000 -0.01729 -0.01728 -2.93276 D21 -0.36222 -0.00100 0.00000 -0.03133 -0.03131 -0.39353 D22 -3.11043 -0.00070 0.00000 0.00486 0.00485 -3.10557 D23 2.63197 -0.00055 0.00000 -0.02888 -0.02886 2.60311 D24 -0.11623 -0.00024 0.00000 0.00732 0.00729 -0.10894 D25 -0.02580 0.00031 0.00000 0.02627 0.02627 0.00047 D26 -2.15970 0.00025 0.00000 0.02502 0.02503 -2.13467 D27 2.10067 0.00029 0.00000 0.02576 0.02575 2.12642 D28 -2.99894 -0.00028 0.00000 0.02332 0.02333 -2.97562 D29 1.15034 -0.00034 0.00000 0.02207 0.02209 1.17243 D30 -0.87247 -0.00030 0.00000 0.02281 0.02280 -0.84967 D31 1.42727 -0.00003 0.00000 0.00113 0.00115 1.42842 D32 -2.76511 0.00001 0.00000 0.00153 0.00155 -2.76356 D33 -0.66897 -0.00013 0.00000 0.00336 0.00335 -0.66562 D34 -2.13148 -0.00033 0.00000 -0.03845 -0.03850 -2.16998 D35 -0.04067 -0.00029 0.00000 -0.03805 -0.03810 -0.07877 D36 2.05547 -0.00043 0.00000 -0.03621 -0.03630 2.01917 D37 2.81909 0.00004 0.00000 0.02656 0.02655 2.84564 D38 -1.43214 0.00010 0.00000 0.02869 0.02870 -1.40344 D39 0.68492 0.00008 0.00000 0.02700 0.02699 0.71192 D40 0.67973 0.00002 0.00000 0.03013 0.03014 0.70987 D41 2.71169 0.00008 0.00000 0.03227 0.03229 2.74398 D42 -1.45443 0.00007 0.00000 0.03058 0.03058 -1.42385 D43 -1.33670 -0.00003 0.00000 0.02726 0.02724 -1.30945 D44 0.69526 0.00002 0.00000 0.02939 0.02939 0.72465 D45 2.81232 0.00001 0.00000 0.02770 0.02769 2.84001 D46 3.06860 -0.00004 0.00000 -0.00601 -0.00598 3.06262 D47 1.03188 -0.00004 0.00000 -0.00595 -0.00594 1.02594 D48 -1.08443 -0.00003 0.00000 -0.00726 -0.00722 -1.09165 D49 0.93751 -0.00001 0.00000 -0.00540 -0.00539 0.93213 D50 -1.09921 -0.00002 0.00000 -0.00535 -0.00535 -1.10455 D51 3.06767 -0.00001 0.00000 -0.00666 -0.00663 3.06104 D52 -1.09598 -0.00006 0.00000 -0.00727 -0.00728 -1.10326 D53 -3.13270 -0.00007 0.00000 -0.00722 -0.00723 -3.13993 D54 1.03418 -0.00006 0.00000 -0.00853 -0.00852 1.02566 D55 0.73654 -0.00005 0.00000 -0.01895 -0.01896 0.71758 D56 2.86709 -0.00005 0.00000 -0.01896 -0.01898 2.84811 D57 -1.38321 -0.00007 0.00000 -0.01923 -0.01923 -1.40244 D58 2.86925 0.00000 0.00000 -0.02031 -0.02032 2.84893 D59 -1.28339 -0.00001 0.00000 -0.02032 -0.02033 -1.30373 D60 0.74950 -0.00002 0.00000 -0.02059 -0.02059 0.72891 D61 -1.37883 -0.00001 0.00000 -0.02016 -0.02015 -1.39898 D62 0.75172 -0.00002 0.00000 -0.02017 -0.02017 0.73155 D63 2.78461 -0.00003 0.00000 -0.02044 -0.02042 2.76419 D64 -2.54681 0.00001 0.00000 -0.00576 -0.00574 -2.55255 D65 1.71179 0.00002 0.00000 -0.00493 -0.00491 1.70688 D66 -0.40715 -0.00007 0.00000 -0.00452 -0.00451 -0.41166 D67 1.60862 -0.00001 0.00000 -0.00546 -0.00546 1.60316 D68 -0.41598 -0.00001 0.00000 -0.00463 -0.00463 -0.42061 D69 -2.53491 -0.00009 0.00000 -0.00422 -0.00422 -2.53914 D70 -0.44727 -0.00002 0.00000 -0.00489 -0.00489 -0.45216 D71 -2.47186 -0.00002 0.00000 -0.00406 -0.00406 -2.47593 D72 1.69238 -0.00010 0.00000 -0.00365 -0.00366 1.68873 D73 -1.15650 0.00004 0.00000 -0.00766 -0.00765 -1.16415 D74 3.10198 0.00001 0.00000 -0.00717 -0.00716 3.09481 D75 0.95350 0.00008 0.00000 -0.00523 -0.00521 0.94829 D76 0.98619 -0.00009 0.00000 -0.00819 -0.00819 0.97801 D77 -1.03851 -0.00012 0.00000 -0.00770 -0.00770 -1.04621 D78 3.09620 -0.00005 0.00000 -0.00576 -0.00574 3.09045 D79 3.01063 -0.00006 0.00000 -0.00814 -0.00814 3.00249 D80 0.98592 -0.00009 0.00000 -0.00765 -0.00765 0.97827 D81 -1.16256 -0.00002 0.00000 -0.00571 -0.00569 -1.16825 D82 -0.34924 0.00015 0.00000 0.01502 0.01501 -0.33422 D83 1.74560 -0.00003 0.00000 0.01732 0.01730 1.76290 D84 -2.49836 0.00005 0.00000 0.01783 0.01782 -2.48054 D85 1.76482 0.00014 0.00000 0.01677 0.01678 1.78160 D86 -2.42352 -0.00004 0.00000 0.01907 0.01906 -2.40446 D87 -0.38430 0.00004 0.00000 0.01958 0.01958 -0.36472 D88 -2.49569 0.00016 0.00000 0.01628 0.01629 -2.47940 D89 -0.40085 -0.00002 0.00000 0.01858 0.01857 -0.38228 D90 1.63838 0.00007 0.00000 0.01909 0.01909 1.65747 Item Value Threshold Converged? Maximum Force 0.001999 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.153422 0.001800 NO RMS Displacement 0.036778 0.001200 NO Predicted change in Energy=-1.069532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265873 -0.705704 -1.093003 2 6 0 -1.042885 -0.803714 -1.006595 3 6 0 -0.610568 0.433213 -0.504227 4 6 0 0.727490 0.601909 -0.853876 5 1 0 1.850243 -0.919027 -1.975657 6 1 0 -0.789459 -1.160404 -2.000186 7 6 0 -2.113014 -1.580327 -0.307262 8 1 0 -2.954126 -1.766525 -1.007389 9 1 0 -1.718342 -2.583346 -0.038301 10 6 0 -2.636146 -0.871922 0.953815 11 1 0 -3.603782 -1.310715 1.256705 12 1 0 -1.937991 -1.045813 1.795167 13 6 0 -2.789277 0.638266 0.719800 14 1 0 -3.241286 1.117283 1.606699 15 1 0 -3.488309 0.815146 -0.120004 16 6 0 -1.429656 1.287436 0.408836 17 1 0 -1.578564 2.286265 -0.047343 18 1 0 -0.869369 1.461811 1.350359 19 6 0 1.727315 1.662566 -0.583327 20 1 0 2.176478 2.075709 -1.504327 21 1 0 1.271908 2.512544 -0.045047 22 6 0 2.828362 0.974675 0.286497 23 1 0 3.237336 1.707908 1.002142 24 1 0 3.662155 0.677625 -0.376459 25 6 0 2.343718 -0.276144 1.062624 26 1 0 1.611912 0.047888 1.826229 27 1 0 3.197183 -0.716708 1.604905 28 6 0 1.669308 -1.379033 0.180937 29 1 0 2.376783 -2.202327 -0.019913 30 1 0 0.822354 -1.823520 0.734176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312452 0.000000 3 C 2.272624 1.403303 0.000000 4 C 1.434186 2.265684 1.393238 0.000000 5 H 1.079849 3.053288 3.170055 2.198229 0.000000 6 H 2.292187 1.085669 2.193059 2.592471 2.650828 7 C 3.577601 1.495784 2.520016 3.623451 4.350662 8 H 4.352132 2.140058 3.253349 4.380335 4.973706 9 H 3.680145 2.135632 3.247133 4.097938 4.388405 10 C 4.409404 2.527121 2.816422 4.093162 5.358331 11 H 5.440652 3.455108 3.886064 5.183879 6.352005 12 H 4.326886 2.951220 3.039208 4.103317 5.346579 13 C 4.640770 2.847741 2.507401 3.852977 5.587110 14 H 5.561128 3.918226 3.441604 4.698002 6.550076 15 H 5.085465 3.063796 2.928291 4.284507 5.911932 16 C 3.673418 2.554593 1.494753 2.591847 4.616495 17 H 4.258651 3.279495 2.139991 2.967396 5.074348 18 H 3.902230 3.273827 2.136465 2.854478 4.911931 19 C 2.466050 3.733054 2.642586 1.482511 2.935696 20 H 2.955444 4.347771 3.386092 2.166735 3.049102 21 H 3.384578 4.156971 2.842214 2.145023 3.979624 22 C 2.677324 4.452112 3.569967 2.419311 3.108080 23 H 3.755239 5.353836 4.324391 3.311701 4.206197 24 H 2.858182 4.972810 4.281615 2.974209 2.896508 25 C 2.448060 4.003633 3.418482 2.656340 3.144514 26 H 3.034726 3.974678 3.243289 2.876127 3.930148 27 H 3.317949 4.980529 4.502191 3.726089 3.830875 28 C 1.496347 3.016159 2.991909 2.425281 2.212519 29 H 2.150703 3.824107 4.013091 3.358482 2.397715 30 H 2.187419 2.747618 2.946142 2.900623 3.036093 6 7 8 9 10 6 H 0.000000 7 C 2.189549 0.000000 8 H 2.457399 1.110097 0.000000 9 H 2.595492 1.110924 1.770166 0.000000 10 C 3.495654 1.538122 2.178932 2.180741 0.000000 11 H 4.307011 2.177401 2.399153 2.617540 1.104808 12 H 3.966984 2.176361 3.066965 2.402886 1.107038 13 C 3.825285 2.536601 2.965362 3.478563 1.535864 14 H 4.920257 3.494760 3.902853 4.326665 2.179309 15 H 3.836883 2.768536 2.781695 3.832650 2.173814 16 C 3.493588 3.033783 3.695454 3.907202 2.532874 17 H 4.039284 3.911998 4.386224 4.871625 3.477778 18 H 4.255414 3.680892 4.508585 4.360324 2.953821 19 C 4.038663 5.033954 5.818451 5.495213 5.275057 20 H 4.417588 5.761884 6.429059 6.247051 6.155676 21 H 4.643528 5.317711 6.090640 5.908446 5.265475 22 C 4.782897 5.594442 6.528819 5.782518 5.806555 23 H 5.784139 6.415081 7.378624 6.637478 6.415267 24 H 5.082491 6.201267 7.081463 6.300637 6.621127 25 C 4.469846 4.841481 5.879909 4.799536 5.016556 26 H 4.676324 4.591072 5.671877 4.635780 4.433188 27 H 5.393223 5.709677 6.764968 5.508797 5.871604 28 C 3.294030 3.819007 4.789406 3.602028 4.403571 29 H 3.877135 4.541776 5.439083 4.112853 5.277081 30 H 3.242592 3.124119 4.159098 2.762099 3.593745 11 12 13 14 15 11 H 0.000000 12 H 1.770585 0.000000 13 C 2.179498 2.171917 0.000000 14 H 2.479732 2.532406 1.104699 0.000000 15 H 2.535340 3.087804 1.106888 1.770258 0.000000 16 C 3.492291 2.761227 1.538405 2.178493 2.177333 17 H 4.329009 3.824497 2.184087 2.620500 2.411762 18 H 3.895213 2.761881 2.182173 2.410477 3.072293 19 C 6.375477 5.140722 4.811126 5.457155 5.304292 20 H 7.245866 6.128574 5.627763 6.320541 5.966170 21 H 6.331210 5.133395 4.537745 5.004392 5.054349 22 C 6.894692 5.392270 5.644359 6.213203 6.331747 23 H 7.481830 5.915732 6.127309 6.533519 6.876811 24 H 7.708084 6.248828 6.544029 7.196090 7.156383 25 C 6.039930 4.411581 5.225066 5.781861 6.049964 26 H 5.419743 3.714695 4.576374 4.974467 5.512600 27 H 6.835730 5.149225 6.201376 6.694580 7.072318 28 C 5.382139 3.966029 4.923297 5.690195 5.613020 29 H 6.179958 4.821755 5.941744 6.725205 6.596550 30 H 4.486277 3.057783 4.370867 5.091442 5.125817 16 17 18 19 20 16 C 0.000000 17 H 1.108121 0.000000 18 H 1.109412 1.770947 0.000000 19 C 3.330401 3.406628 3.243796 0.000000 20 H 4.157616 4.033297 4.219395 1.104842 0.000000 21 H 3.000891 2.859440 2.763379 1.104357 1.771601 22 C 4.271241 4.610067 3.878443 1.562720 2.200972 23 H 4.723307 4.962743 4.128783 2.189962 2.746467 24 H 5.187977 5.491920 4.912389 2.180943 2.331085 25 C 4.136493 4.814797 3.664316 2.616812 3.485458 26 H 3.577236 4.324320 2.895235 2.902838 3.939975 27 H 5.182163 5.878395 4.620345 3.551030 4.301947 28 C 4.094579 4.902571 3.985326 3.136684 3.877187 29 H 5.181820 5.982724 5.083411 3.959374 4.532681 30 H 3.854276 4.823434 3.746333 3.835044 4.695587 21 22 23 24 25 21 H 0.000000 22 C 2.213033 0.000000 23 H 2.367901 1.103194 0.000000 24 H 3.031509 1.105876 1.772708 0.000000 25 C 3.186298 1.549775 2.176849 2.172306 0.000000 26 H 3.113167 2.170129 2.465114 3.074395 1.106178 27 H 4.105740 2.176007 2.498739 2.467016 1.102981 28 C 3.918337 2.625736 3.558411 2.917528 1.564789 29 H 4.842664 3.223531 4.132201 3.173867 2.209788 30 H 4.428402 3.471941 4.286598 3.943819 2.194720 26 27 28 29 30 26 H 0.000000 27 H 1.773887 0.000000 28 C 2.178620 2.191063 0.000000 29 H 3.009442 2.349501 1.103937 0.000000 30 H 2.306111 2.760980 1.104977 1.768727 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.215664 -1.001339 -0.894582 2 6 0 -1.081784 -0.755049 -0.986804 3 6 0 -0.498913 0.460035 -0.595536 4 6 0 0.868802 0.389602 -0.851480 5 1 0 1.815882 -1.405295 -1.696226 6 1 0 -0.822727 -1.266100 -1.908971 7 6 0 -2.300309 -1.276062 -0.293182 8 1 0 -3.113485 -1.425736 -1.033898 9 1 0 -2.081209 -2.283687 0.120146 10 6 0 -2.788827 -0.347485 0.831502 11 1 0 -3.829415 -0.601270 1.102369 12 1 0 -2.180577 -0.513065 1.741528 13 6 0 -2.694607 1.127688 0.414528 14 1 0 -3.124040 1.773983 1.200817 15 1 0 -3.303364 1.296522 -0.494378 16 6 0 -1.234832 1.530669 0.143688 17 1 0 -1.200222 2.475417 -0.434400 18 1 0 -0.715849 1.739327 1.101766 19 6 0 1.999309 1.321075 -0.623110 20 1 0 2.564160 1.546716 -1.545446 21 1 0 1.645374 2.288336 -0.224687 22 6 0 2.924707 0.596608 0.406880 23 1 0 3.394117 1.347311 1.065012 24 1 0 3.744104 0.102156 -0.147256 25 6 0 2.206389 -0.464404 1.278702 26 1 0 1.485256 0.054495 1.937748 27 1 0 2.946264 -0.951552 1.935847 28 6 0 1.429443 -1.560657 0.476737 29 1 0 2.014476 -2.495656 0.429970 30 1 0 0.491004 -1.806001 1.005994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7278746 0.6713690 0.6010602 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9943154587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000300 0.000842 0.004228 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.904333848987E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0021 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 -0.000874829 0.000141776 -0.000949773 2 6 0.000480384 0.000616437 -0.000788042 3 6 -0.001685868 -0.000133921 0.001160748 4 6 0.001098463 -0.000259466 0.000843367 5 1 0.000109563 0.000095001 0.000064290 6 1 0.000453636 -0.000110804 -0.000097456 7 6 0.000064410 -0.000651953 0.000024426 8 1 -0.000045182 -0.000049839 -0.000007185 9 1 -0.000273710 0.000282710 -0.000081786 10 6 -0.000173349 -0.000012330 0.000229395 11 1 -0.000004835 0.000036400 0.000101936 12 1 0.000057423 0.000002759 -0.000040224 13 6 0.000229079 0.000118280 0.000154103 14 1 -0.000065265 0.000054946 -0.000041921 15 1 0.000052585 -0.000020174 -0.000046283 16 6 0.000050979 -0.000111726 -0.000616975 17 1 -0.000003989 0.000033180 0.000003196 18 1 0.000062972 0.000056485 -0.000002343 19 6 0.000078626 0.000302187 -0.000619289 20 1 -0.000077434 -0.000041892 -0.000020588 21 1 0.000069522 0.000062369 0.000014981 22 6 0.000063284 0.000190149 0.000095570 23 1 -0.000063225 -0.000043219 0.000076598 24 1 0.000070233 0.000120081 0.000033073 25 6 0.000097926 0.000004383 -0.000095807 26 1 0.000027857 -0.000060507 0.000023489 27 1 0.000052153 0.000023431 -0.000114368 28 6 -0.000237588 -0.000754472 0.000664228 29 1 -0.000050029 -0.000068923 0.000058683 30 1 0.000436207 0.000178654 -0.000026042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685868 RMS 0.000372511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104901 RMS 0.000198916 Search for a saddle point. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10424 -0.00134 0.00165 0.00270 0.00319 Eigenvalues --- 0.00769 0.01064 0.01203 0.01362 0.02058 Eigenvalues --- 0.02555 0.02712 0.03067 0.03070 0.03138 Eigenvalues --- 0.03159 0.03199 0.03282 0.03368 0.03379 Eigenvalues --- 0.03452 0.03607 0.04067 0.04091 0.04603 Eigenvalues --- 0.04703 0.05488 0.05720 0.06112 0.06572 Eigenvalues --- 0.06658 0.06679 0.06795 0.07003 0.07113 Eigenvalues --- 0.07159 0.07249 0.07389 0.07721 0.08488 Eigenvalues --- 0.08632 0.09289 0.09520 0.09572 0.09612 Eigenvalues --- 0.11277 0.12109 0.12917 0.14742 0.15134 Eigenvalues --- 0.16741 0.16872 0.17282 0.23808 0.24290 Eigenvalues --- 0.24373 0.24428 0.25020 0.25138 0.25309 Eigenvalues --- 0.25323 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25857 0.25978 0.27333 0.27378 0.27455 Eigenvalues --- 0.27485 0.30474 0.30853 0.33445 0.33627 Eigenvalues --- 0.34381 0.34529 0.36347 0.36908 0.41718 Eigenvalues --- 0.42232 0.48450 0.60716 0.65722 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 A9 1 0.38582 0.34879 -0.26272 0.26226 -0.23394 D12 D3 D23 D24 D28 1 0.21792 0.18990 0.18680 0.17946 -0.16893 RFO step: Lambda0=6.386659699D-06 Lambda=-1.45110292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07314634 RMS(Int)= 0.00270189 Iteration 2 RMS(Cart)= 0.00353181 RMS(Int)= 0.00057016 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00057016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71022 0.00002 0.00000 -0.00174 -0.00158 2.70864 R2 2.04062 -0.00001 0.00000 0.00044 0.00044 2.04106 R3 2.82769 0.00082 0.00000 0.00543 0.00552 2.83321 R4 2.65186 -0.00026 0.00000 0.00278 0.00313 2.65498 R5 2.05162 0.00023 0.00000 0.00168 0.00168 2.05330 R6 2.82662 0.00050 0.00000 0.00294 0.00293 2.82955 R7 2.63284 0.00074 0.00000 0.00480 0.00480 2.63764 R8 2.82467 -0.00059 0.00000 -0.00382 -0.00365 2.82102 R9 2.80154 0.00020 0.00000 0.00018 0.00032 2.80186 R10 2.09778 0.00005 0.00000 0.00282 0.00282 2.10060 R11 2.09934 -0.00037 0.00000 -0.01289 -0.01289 2.08645 R12 2.90663 0.00045 0.00000 -0.00081 -0.00125 2.90538 R13 2.08778 0.00002 0.00000 -0.00143 -0.00143 2.08636 R14 2.09200 0.00001 0.00000 0.00116 0.00116 2.09316 R15 2.90236 0.00016 0.00000 0.00012 0.00024 2.90260 R16 2.08758 0.00002 0.00000 0.00018 0.00018 2.08776 R17 2.09172 0.00000 0.00000 -0.00087 -0.00087 2.09085 R18 2.90716 -0.00014 0.00000 0.00330 0.00316 2.91032 R19 2.09404 0.00003 0.00000 0.00227 0.00227 2.09631 R20 2.09648 0.00004 0.00000 -0.00113 -0.00113 2.09535 R21 2.08785 -0.00003 0.00000 0.00014 0.00014 2.08799 R22 2.08693 0.00003 0.00000 -0.00013 -0.00013 2.08681 R23 2.95311 0.00009 0.00000 -0.00118 -0.00126 2.95185 R24 2.08474 0.00000 0.00000 -0.00024 -0.00024 2.08450 R25 2.08980 0.00000 0.00000 0.00079 0.00079 2.09059 R26 2.92865 0.00017 0.00000 0.00110 0.00094 2.92959 R27 2.09037 -0.00002 0.00000 -0.00122 -0.00122 2.08915 R28 2.08433 -0.00003 0.00000 0.00085 0.00085 2.08519 R29 2.95702 0.00023 0.00000 0.00391 0.00378 2.96080 R30 2.08614 0.00001 0.00000 -0.00002 -0.00002 2.08612 R31 2.08810 -0.00042 0.00000 -0.01082 -0.01082 2.07728 A1 2.11712 -0.00001 0.00000 -0.00672 -0.00685 2.11027 A2 1.94930 0.00005 0.00000 0.00197 0.00200 1.95130 A3 2.05003 -0.00016 0.00000 -0.00869 -0.00881 2.04122 A4 2.14755 -0.00003 0.00000 0.00178 0.00300 2.15055 A5 2.10677 -0.00032 0.00000 -0.00896 -0.01121 2.09556 A6 2.00899 0.00036 0.00000 0.00758 0.00856 2.01755 A7 1.88889 -0.00110 0.00000 -0.01330 -0.01278 1.87611 A8 2.15746 0.00064 0.00000 0.00821 0.00603 2.16349 A9 2.22733 0.00050 0.00000 0.01173 0.01220 2.23953 A10 1.86709 -0.00056 0.00000 0.00968 0.00873 1.87581 A11 2.01481 0.00020 0.00000 0.00448 0.00397 2.01878 A12 2.33026 0.00051 0.00000 0.01105 0.01018 2.34044 A13 1.91165 0.00004 0.00000 -0.00640 -0.00552 1.90613 A14 1.90477 0.00018 0.00000 0.02551 0.02646 1.93123 A15 1.96874 -0.00020 0.00000 -0.01842 -0.02156 1.94718 A16 1.84464 -0.00007 0.00000 -0.00252 -0.00291 1.84173 A17 1.91414 0.00011 0.00000 -0.00123 -0.00088 1.91326 A18 1.91576 -0.00005 0.00000 0.00421 0.00553 1.92129 A19 1.91743 0.00004 0.00000 0.00618 0.00745 1.92488 A20 1.91376 -0.00004 0.00000 -0.00128 -0.00112 1.91264 A21 1.94105 0.00005 0.00000 -0.01375 -0.01619 1.92486 A22 1.85626 0.00000 0.00000 0.00183 0.00144 1.85770 A23 1.92301 -0.00002 0.00000 0.00834 0.00901 1.93202 A24 1.91042 -0.00003 0.00000 -0.00063 0.00011 1.91053 A25 1.92286 0.00006 0.00000 -0.00081 -0.00031 1.92255 A26 1.91314 -0.00004 0.00000 0.00030 0.00092 1.91406 A27 1.93650 0.00002 0.00000 0.00154 -0.00033 1.93617 A28 1.85608 0.00000 0.00000 -0.00021 -0.00051 1.85557 A29 1.91870 -0.00002 0.00000 -0.00135 -0.00030 1.91840 A30 1.91489 -0.00001 0.00000 0.00046 0.00053 1.91542 A31 1.94616 -0.00015 0.00000 0.00739 0.00488 1.95104 A32 1.91483 0.00006 0.00000 -0.00886 -0.00813 1.90670 A33 1.90867 0.00001 0.00000 0.00375 0.00452 1.91319 A34 1.92283 0.00006 0.00000 -0.00640 -0.00559 1.91724 A35 1.91890 0.00007 0.00000 0.00603 0.00657 1.92547 A36 1.84997 -0.00004 0.00000 -0.00239 -0.00270 1.84727 A37 1.97097 0.00003 0.00000 -0.00398 -0.00398 1.96699 A38 1.94066 0.00000 0.00000 0.00078 0.00072 1.94138 A39 1.83570 -0.00005 0.00000 0.00240 0.00247 1.83817 A40 1.86100 -0.00002 0.00000 -0.00042 -0.00041 1.86059 A41 1.92001 -0.00003 0.00000 -0.00230 -0.00234 1.91767 A42 1.93697 0.00007 0.00000 0.00362 0.00361 1.94057 A43 1.90678 0.00005 0.00000 0.00189 0.00197 1.90876 A44 1.89208 -0.00007 0.00000 -0.00423 -0.00418 1.88790 A45 1.99730 0.00006 0.00000 0.00861 0.00840 2.00571 A46 1.86284 0.00000 0.00000 -0.00098 -0.00102 1.86182 A47 1.90445 -0.00003 0.00000 -0.00269 -0.00264 1.90181 A48 1.89569 -0.00001 0.00000 -0.00324 -0.00320 1.89249 A49 1.89248 -0.00005 0.00000 0.00181 0.00193 1.89441 A50 1.90352 -0.00014 0.00000 -0.01027 -0.01014 1.89338 A51 2.00585 0.00030 0.00000 0.01511 0.01471 2.02055 A52 1.86452 0.00006 0.00000 0.00197 0.00190 1.86642 A53 1.88630 -0.00015 0.00000 -0.00416 -0.00412 1.88217 A54 1.90603 -0.00004 0.00000 -0.00507 -0.00489 1.90114 A55 1.85329 -0.00028 0.00000 -0.00388 -0.00401 1.84928 A56 1.93208 0.00005 0.00000 0.00144 0.00150 1.93358 A57 1.98298 0.00026 0.00000 0.00884 0.00885 1.99183 A58 1.93045 0.00010 0.00000 -0.00031 -0.00030 1.93014 A59 1.90896 -0.00006 0.00000 -0.00203 -0.00195 1.90702 A60 1.85700 -0.00007 0.00000 -0.00407 -0.00410 1.85290 D1 2.30783 -0.00027 0.00000 -0.03424 -0.03420 2.27364 D2 -1.17478 0.00017 0.00000 0.02571 0.02564 -1.14914 D3 -1.43865 -0.00052 0.00000 -0.05868 -0.05855 -1.49720 D4 1.36192 -0.00007 0.00000 0.00126 0.00129 1.36321 D5 -0.70824 0.00008 0.00000 -0.01382 -0.01391 -0.72215 D6 -2.80430 0.00011 0.00000 -0.01190 -0.01195 -2.81625 D7 1.39071 -0.00002 0.00000 -0.01373 -0.01383 1.37689 D8 1.85388 -0.00009 0.00000 -0.03668 -0.03667 1.81721 D9 -0.24218 -0.00007 0.00000 -0.03476 -0.03471 -0.27689 D10 -2.33035 -0.00020 0.00000 -0.03659 -0.03659 -2.36694 D11 -0.74618 0.00031 0.00000 0.04038 0.04060 -0.70559 D12 2.53324 0.00004 0.00000 -0.00824 -0.00758 2.52566 D13 2.61884 0.00021 0.00000 0.03727 0.03768 2.65652 D14 -0.38492 -0.00006 0.00000 -0.01135 -0.01050 -0.39542 D15 2.13942 -0.00004 0.00000 -0.13847 -0.13855 2.00087 D16 -2.13202 0.00000 0.00000 -0.13082 -0.13032 -2.26234 D17 0.00226 -0.00007 0.00000 -0.11960 -0.11918 -0.11692 D18 -0.79559 -0.00010 0.00000 -0.14083 -0.14081 -0.93640 D19 1.21615 -0.00006 0.00000 -0.13318 -0.13258 1.08357 D20 -2.93276 -0.00013 0.00000 -0.12197 -0.12144 -3.05419 D21 -0.39353 0.00007 0.00000 -0.00267 -0.00229 -0.39582 D22 -3.10557 -0.00033 0.00000 -0.07622 -0.07612 3.10149 D23 2.60311 0.00037 0.00000 0.04798 0.04788 2.65099 D24 -0.10894 -0.00003 0.00000 -0.02557 -0.02595 -0.13489 D25 0.00047 0.00014 0.00000 0.12222 0.12246 0.12293 D26 -2.13467 0.00013 0.00000 0.13149 0.13188 -2.00279 D27 2.12642 0.00014 0.00000 0.13724 0.13716 2.26358 D28 -2.97562 -0.00006 0.00000 0.06590 0.06600 -2.90962 D29 1.17243 -0.00008 0.00000 0.07518 0.07543 1.24785 D30 -0.84967 -0.00007 0.00000 0.08093 0.08071 -0.76897 D31 1.42842 -0.00006 0.00000 -0.00943 -0.00943 1.41899 D32 -2.76356 -0.00006 0.00000 -0.01217 -0.01218 -2.77574 D33 -0.66562 -0.00001 0.00000 -0.00595 -0.00594 -0.67156 D34 -2.16998 0.00023 0.00000 0.06988 0.06992 -2.10006 D35 -0.07877 0.00023 0.00000 0.06715 0.06717 -0.01160 D36 2.01917 0.00028 0.00000 0.07337 0.07341 2.09258 D37 2.84564 -0.00003 0.00000 0.13722 0.13710 2.98274 D38 -1.40344 -0.00002 0.00000 0.14227 0.14253 -1.26091 D39 0.71192 -0.00006 0.00000 0.13165 0.13154 0.84346 D40 0.70987 -0.00002 0.00000 0.15903 0.15922 0.86910 D41 2.74398 -0.00002 0.00000 0.16408 0.16465 2.90863 D42 -1.42385 -0.00005 0.00000 0.15346 0.15367 -1.27018 D43 -1.30945 0.00003 0.00000 0.16036 0.16009 -1.14936 D44 0.72465 0.00003 0.00000 0.16542 0.16552 0.89017 D45 2.84001 0.00000 0.00000 0.15480 0.15453 2.99454 D46 3.06262 0.00000 0.00000 -0.02373 -0.02305 3.03958 D47 1.02594 -0.00001 0.00000 -0.02318 -0.02279 1.00315 D48 -1.09165 0.00002 0.00000 -0.02496 -0.02385 -1.11550 D49 0.93213 -0.00007 0.00000 -0.02801 -0.02764 0.90449 D50 -1.10455 -0.00007 0.00000 -0.02745 -0.02738 -1.13193 D51 3.06104 -0.00005 0.00000 -0.02923 -0.02845 3.03260 D52 -1.10326 -0.00004 0.00000 -0.03469 -0.03472 -1.13798 D53 -3.13993 -0.00005 0.00000 -0.03414 -0.03446 3.10879 D54 1.02566 -0.00002 0.00000 -0.03592 -0.03553 0.99014 D55 0.71758 -0.00006 0.00000 -0.09988 -0.09999 0.61759 D56 2.84811 -0.00005 0.00000 -0.11056 -0.11089 2.73723 D57 -1.40244 -0.00003 0.00000 -0.11367 -0.11361 -1.51605 D58 2.84893 0.00001 0.00000 -0.10079 -0.10081 2.74812 D59 -1.30373 0.00002 0.00000 -0.11147 -0.11170 -1.41543 D60 0.72891 0.00004 0.00000 -0.11459 -0.11442 0.61449 D61 -1.39898 -0.00002 0.00000 -0.10156 -0.10128 -1.50026 D62 0.73155 0.00000 0.00000 -0.11225 -0.11218 0.61938 D63 2.76419 0.00002 0.00000 -0.11536 -0.11490 2.64929 D64 -2.55255 0.00005 0.00000 0.02031 0.02033 -2.53222 D65 1.70688 0.00007 0.00000 0.02278 0.02277 1.72965 D66 -0.41166 0.00009 0.00000 0.02431 0.02438 -0.38728 D67 1.60316 0.00006 0.00000 0.02489 0.02489 1.62805 D68 -0.42061 0.00008 0.00000 0.02737 0.02734 -0.39327 D69 -2.53914 0.00010 0.00000 0.02890 0.02894 -2.51019 D70 -0.45216 0.00006 0.00000 0.02464 0.02465 -0.42751 D71 -2.47593 0.00007 0.00000 0.02711 0.02710 -2.44883 D72 1.68873 0.00010 0.00000 0.02865 0.02871 1.71743 D73 -1.16415 -0.00009 0.00000 -0.04671 -0.04675 -1.21090 D74 3.09481 -0.00007 0.00000 -0.04450 -0.04459 3.05022 D75 0.94829 -0.00012 0.00000 -0.04063 -0.04067 0.90763 D76 0.97801 -0.00001 0.00000 -0.04024 -0.04024 0.93777 D77 -1.04621 0.00002 0.00000 -0.03803 -0.03809 -1.08430 D78 3.09045 -0.00004 0.00000 -0.03416 -0.03416 3.05629 D79 3.00249 -0.00004 0.00000 -0.04465 -0.04462 2.95787 D80 0.97827 -0.00001 0.00000 -0.04244 -0.04246 0.93580 D81 -1.16825 -0.00006 0.00000 -0.03857 -0.03854 -1.20679 D82 -0.33422 0.00007 0.00000 0.03172 0.03169 -0.30254 D83 1.76290 0.00002 0.00000 0.03095 0.03091 1.79381 D84 -2.48054 -0.00004 0.00000 0.02459 0.02458 -2.45596 D85 1.78160 0.00010 0.00000 0.04099 0.04093 1.82253 D86 -2.40446 0.00005 0.00000 0.04021 0.04016 -2.36431 D87 -0.36472 -0.00001 0.00000 0.03386 0.03382 -0.33089 D88 -2.47940 0.00007 0.00000 0.03836 0.03837 -2.44103 D89 -0.38228 0.00002 0.00000 0.03759 0.03760 -0.34468 D90 1.65747 -0.00004 0.00000 0.03123 0.03127 1.68874 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.333635 0.001800 NO RMS Displacement 0.072777 0.001200 NO Predicted change in Energy=-7.151458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260067 -0.731701 -1.035332 2 6 0 -1.049485 -0.805077 -1.011885 3 6 0 -0.626424 0.424193 -0.479136 4 6 0 0.724440 0.576058 -0.795834 5 1 0 1.837767 -0.940492 -1.923727 6 1 0 -0.740415 -1.168705 -1.988030 7 6 0 -2.177954 -1.551883 -0.370913 8 1 0 -3.036381 -1.593271 -1.075912 9 1 0 -1.894894 -2.603280 -0.187940 10 6 0 -2.620686 -0.888002 0.943256 11 1 0 -3.550830 -1.353830 1.313077 12 1 0 -1.852807 -1.059386 1.722927 13 6 0 -2.813993 0.621941 0.738389 14 1 0 -3.231763 1.079760 1.652958 15 1 0 -3.555863 0.796955 -0.063599 16 6 0 -1.481838 1.302590 0.372450 17 1 0 -1.679445 2.252671 -0.165035 18 1 0 -0.928131 1.583996 1.290974 19 6 0 1.723657 1.647356 -0.567291 20 1 0 2.147105 2.043213 -1.507943 21 1 0 1.275229 2.506021 -0.037137 22 6 0 2.852033 0.984182 0.285340 23 1 0 3.259672 1.725868 0.992796 24 1 0 3.679346 0.705596 -0.394241 25 6 0 2.418654 -0.278590 1.073336 26 1 0 1.730908 0.030392 1.881873 27 1 0 3.310395 -0.711745 1.557835 28 6 0 1.704092 -1.392755 0.234965 29 1 0 2.398696 -2.223918 0.022019 30 1 0 0.884492 -1.823142 0.827732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310836 0.000000 3 C 2.281292 1.404957 0.000000 4 C 1.433348 2.258544 1.395778 0.000000 5 H 1.080082 3.030844 3.165666 2.193527 0.000000 6 H 2.258436 1.086558 2.197061 2.571250 2.589061 7 C 3.596406 1.497334 2.514724 3.623891 4.348683 8 H 4.382170 2.138483 3.199093 4.350656 4.990213 9 H 3.764925 2.151078 3.295361 4.163969 4.439659 10 C 4.358839 2.509606 2.778873 4.044474 5.300957 11 H 5.389509 3.458802 3.863359 5.142948 6.299582 12 H 4.171973 2.861677 2.924740 3.957403 5.189659 13 C 4.645040 2.865890 2.511360 3.857001 5.582735 14 H 5.539389 3.926364 3.429779 4.679941 6.524893 15 H 5.145312 3.122128 2.982152 4.348098 5.964062 16 C 3.692998 2.558431 1.492820 2.600077 4.617751 17 H 4.278390 3.234783 2.133270 2.997933 5.065576 18 H 3.944916 3.320475 2.137629 2.846348 4.935335 19 C 2.468580 3.728593 2.650808 1.482682 2.924021 20 H 2.951329 4.310106 3.372259 2.164167 3.028376 21 H 3.388136 4.161465 2.854060 2.145635 3.969146 22 C 2.687524 4.483980 3.605229 2.421189 3.100498 23 H 3.761830 5.384538 4.354616 3.308876 4.199690 24 H 2.886128 5.002545 4.315791 2.984883 2.905228 25 C 2.448289 4.080848 3.489496 2.663566 3.123769 26 H 3.051649 4.099076 3.359532 2.912189 3.928948 27 H 3.305868 5.061692 4.575823 3.726306 3.787114 28 C 1.499269 3.079316 3.040156 2.428680 2.209607 29 H 2.154339 3.869369 4.051543 3.363314 2.397447 30 H 2.191645 2.856731 3.006873 2.901334 3.042750 6 7 8 9 10 6 H 0.000000 7 C 2.197364 0.000000 8 H 2.506726 1.111591 0.000000 9 H 2.575102 1.104101 1.763975 0.000000 10 C 3.493801 1.537462 2.178817 2.179118 0.000000 11 H 4.339356 2.181705 2.455455 2.560528 1.104053 12 H 3.875637 2.175417 3.085349 2.456988 1.107653 13 C 3.865164 2.522024 2.871987 3.479207 1.535990 14 H 4.951686 3.483118 3.824918 4.329077 2.179261 15 H 3.936242 2.740459 2.647229 3.786275 2.174257 16 C 3.496980 3.030707 3.591708 3.967426 2.534065 17 H 3.988847 3.842594 4.178785 4.860782 3.460935 18 H 4.285378 3.762668 4.487973 4.544788 3.016028 19 C 4.002543 5.049383 5.780859 5.595152 5.251962 20 H 4.345650 5.737917 6.346589 6.298417 6.110010 21 H 4.623031 5.338770 6.039308 6.014764 5.259156 22 C 4.765377 5.671249 6.570365 5.968852 5.821390 23 H 5.767545 6.493930 7.411918 6.834121 6.435323 24 H 5.058405 6.277318 7.130951 6.485628 6.634670 25 C 4.488205 4.983567 6.008749 5.059812 5.077721 26 H 4.745674 4.780988 5.840532 4.936273 4.545417 27 H 5.402873 5.877745 6.927863 5.806950 5.965442 28 C 3.311725 3.932263 4.922468 3.820591 4.411366 29 H 3.873989 4.642386 5.580612 4.315427 5.275182 30 H 3.316191 3.299834 4.364624 3.060260 3.629614 11 12 13 14 15 11 H 0.000000 12 H 1.771428 0.000000 13 C 2.185604 2.172568 0.000000 14 H 2.477838 2.546047 1.104793 0.000000 15 H 2.553652 3.088377 1.106428 1.769629 0.000000 16 C 3.496008 2.745967 1.540075 2.179814 2.178849 17 H 4.323627 3.816304 2.182351 2.662802 2.377044 18 H 3.938257 2.833563 2.188008 2.385793 3.059293 19 C 6.353198 5.036134 4.831826 5.459657 5.371240 20 H 7.208642 6.005326 5.628367 6.312825 6.013579 21 H 6.325534 5.059107 4.568691 5.020321 5.124554 22 C 6.893418 5.327133 5.695641 6.236353 6.420120 23 H 7.481314 5.867553 6.178413 6.556828 6.959192 24 H 7.709191 6.180799 6.591912 7.217649 7.243336 25 C 6.070285 4.390557 5.320127 5.840231 6.176105 26 H 5.489659 3.749119 4.723728 5.077566 5.685281 27 H 6.895549 5.177526 6.321261 6.783684 7.214619 28 C 5.364518 3.869974 4.972477 5.699710 5.705357 29 H 6.149858 4.724882 5.981992 6.728768 6.677558 30 H 4.486413 2.979514 4.434547 5.104056 5.232220 16 17 18 19 20 16 C 0.000000 17 H 1.109321 0.000000 18 H 1.108813 1.769622 0.000000 19 C 3.358151 3.479845 3.238694 0.000000 20 H 4.153749 4.060758 4.183526 1.104915 0.000000 21 H 3.036022 2.968273 2.732911 1.104290 1.771335 22 C 4.346425 4.727177 3.957362 1.562054 2.198712 23 H 4.800616 5.100291 4.200801 2.190748 2.755396 24 H 5.251861 5.582349 4.984012 2.177516 2.318904 25 C 4.266757 4.973456 3.836348 2.623728 3.482458 26 H 3.770753 4.556189 3.135814 2.934796 3.964281 27 H 5.331808 6.054300 4.827706 3.549543 4.282760 28 C 4.175396 4.989735 4.111545 3.144244 3.878126 29 H 5.255245 6.058553 5.213275 3.973628 4.540097 30 H 3.946770 4.916463 3.887002 3.833359 4.690231 21 22 23 24 25 21 H 0.000000 22 C 2.215016 0.000000 23 H 2.367998 1.103069 0.000000 24 H 3.024704 1.106294 1.772273 0.000000 25 C 3.208525 1.550274 2.175236 2.170656 0.000000 26 H 3.165278 2.171533 2.449942 3.071320 1.105531 27 H 4.127936 2.169218 2.502758 2.440405 1.103433 28 C 3.931719 2.640101 3.566503 2.949679 1.566789 29 H 4.861893 3.250655 4.157463 3.224188 2.211327 30 H 4.431966 3.470803 4.273663 3.962189 2.190802 26 27 28 29 30 26 H 0.000000 27 H 1.774979 0.000000 28 C 2.176780 2.189513 0.000000 29 H 2.997818 2.340213 1.103926 0.000000 30 H 2.294171 2.766453 1.099249 1.761423 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.198163 -0.997728 -0.872841 2 6 0 -1.096231 -0.749167 -0.990904 3 6 0 -0.527182 0.462538 -0.564453 4 6 0 0.845349 0.389984 -0.807539 5 1 0 1.782601 -1.383508 -1.695143 6 1 0 -0.795294 -1.260255 -1.901308 7 6 0 -2.350512 -1.255856 -0.348990 8 1 0 -3.170370 -1.258316 -1.099630 9 1 0 -2.231108 -2.308612 -0.038371 10 6 0 -2.756881 -0.392581 0.856584 11 1 0 -3.761400 -0.680874 1.212620 12 1 0 -2.060815 -0.578537 1.697898 13 6 0 -2.720473 1.096517 0.481717 14 1 0 -3.112265 1.708271 1.314077 15 1 0 -3.389216 1.279932 -0.380446 16 6 0 -1.287878 1.541254 0.132846 17 1 0 -1.320042 2.442338 -0.513379 18 1 0 -0.745093 1.846071 1.050418 19 6 0 1.976007 1.332391 -0.629132 20 1 0 2.497616 1.556873 -1.576955 21 1 0 1.630468 2.299176 -0.222456 22 6 0 2.953984 0.621161 0.359667 23 1 0 3.429020 1.375048 1.009864 24 1 0 3.764850 0.156012 -0.231957 25 6 0 2.305205 -0.472273 1.246705 26 1 0 1.630340 0.018190 1.972102 27 1 0 3.100459 -0.966341 1.830684 28 6 0 1.479594 -1.565238 0.486032 29 1 0 2.056864 -2.502888 0.407122 30 1 0 0.578514 -1.808594 1.066705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7332838 0.6599170 0.5910736 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8818246079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.005207 -0.006314 -0.003487 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.909089444115E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0021 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 0.001123181 -0.000723566 0.001898813 2 6 0.000361713 -0.000784816 0.001381640 3 6 0.002620499 -0.001299729 -0.003432646 4 6 -0.002163186 0.001925947 0.000833144 5 1 0.000572820 0.000102439 -0.000110022 6 1 -0.000912364 -0.000139535 0.000275671 7 6 -0.000483241 0.001558039 -0.000633271 8 1 0.000160121 -0.000247661 -0.000006357 9 1 0.001547730 -0.001530248 0.000133602 10 6 -0.000597066 -0.000047022 0.000355243 11 1 -0.000155515 0.000362252 -0.000204977 12 1 -0.000264062 -0.000229894 0.000114280 13 6 0.000660685 0.000350588 0.001310433 14 1 0.000005078 0.000130754 -0.000132095 15 1 -0.000021977 0.000016061 -0.000019246 16 6 0.000137873 0.000465456 -0.000305799 17 1 0.000112326 0.000142451 0.000276157 18 1 -0.000256122 -0.000418871 0.000210895 19 6 -0.000406985 -0.000925330 0.000364915 20 1 -0.000100316 0.000151107 -0.000131617 21 1 0.000155959 -0.000104330 0.000194363 22 6 -0.000096928 -0.000694758 -0.000804833 23 1 -0.000206998 0.000092636 0.000107111 24 1 0.000118249 0.000103385 0.000091418 25 6 0.000177124 -0.000413041 0.000016208 26 1 -0.000066569 0.000275792 0.000031681 27 1 -0.000143863 -0.000181271 0.000323882 28 6 0.000380742 0.002274911 -0.002409684 29 1 0.000033096 0.000113110 -0.000286148 30 1 -0.002292002 -0.000324857 0.000557241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432646 RMS 0.000884140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243798 RMS 0.000595327 Search for a saddle point. Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10425 0.00070 0.00168 0.00277 0.00327 Eigenvalues --- 0.00808 0.01113 0.01203 0.01383 0.02060 Eigenvalues --- 0.02557 0.02730 0.03067 0.03070 0.03135 Eigenvalues --- 0.03158 0.03198 0.03298 0.03368 0.03381 Eigenvalues --- 0.03452 0.03628 0.04056 0.04091 0.04605 Eigenvalues --- 0.04706 0.05487 0.05723 0.06124 0.06571 Eigenvalues --- 0.06654 0.06679 0.06800 0.07004 0.07113 Eigenvalues --- 0.07159 0.07252 0.07393 0.07724 0.08492 Eigenvalues --- 0.08631 0.09279 0.09528 0.09570 0.09627 Eigenvalues --- 0.11340 0.12098 0.12923 0.14666 0.15182 Eigenvalues --- 0.16688 0.16814 0.17275 0.23849 0.24280 Eigenvalues --- 0.24367 0.24443 0.25032 0.25137 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25854 0.25985 0.27326 0.27375 0.27450 Eigenvalues --- 0.27479 0.30462 0.30837 0.33427 0.33621 Eigenvalues --- 0.34313 0.34529 0.36249 0.36917 0.41713 Eigenvalues --- 0.42249 0.48489 0.60790 0.65760 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.39069 0.34843 0.26875 -0.26585 -0.23644 D12 D23 D24 D3 D28 1 0.21591 0.19166 0.17817 0.17781 -0.16232 RFO step: Lambda0=5.892696193D-06 Lambda=-9.30331340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04398369 RMS(Int)= 0.00070092 Iteration 2 RMS(Cart)= 0.00124142 RMS(Int)= 0.00011614 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00011614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70864 -0.00078 0.00000 0.00130 0.00134 2.70997 R2 2.04106 0.00038 0.00000 -0.00014 -0.00014 2.04092 R3 2.83321 -0.00324 0.00000 -0.00645 -0.00645 2.82675 R4 2.65498 0.00005 0.00000 -0.00283 -0.00272 2.65226 R5 2.05330 -0.00046 0.00000 -0.00244 -0.00244 2.05086 R6 2.82955 -0.00048 0.00000 -0.00166 -0.00167 2.82788 R7 2.63764 -0.00279 0.00000 -0.00447 -0.00447 2.63317 R8 2.82102 0.00067 0.00000 0.00150 0.00162 2.82264 R9 2.80186 -0.00106 0.00000 -0.00164 -0.00163 2.80024 R10 2.10060 -0.00011 0.00000 -0.00188 -0.00188 2.09872 R11 2.08645 0.00188 0.00000 0.01054 0.01054 2.09699 R12 2.90538 0.00079 0.00000 0.00212 0.00201 2.90739 R13 2.08636 -0.00009 0.00000 0.00024 0.00024 2.08660 R14 2.09316 -0.00007 0.00000 -0.00055 -0.00055 2.09261 R15 2.90260 0.00022 0.00000 0.00120 0.00111 2.90371 R16 2.08776 -0.00006 0.00000 -0.00006 -0.00006 2.08769 R17 2.09085 0.00003 0.00000 0.00067 0.00067 2.09151 R18 2.91032 -0.00016 0.00000 -0.00220 -0.00219 2.90813 R19 2.09631 -0.00003 0.00000 -0.00139 -0.00139 2.09493 R20 2.09535 -0.00006 0.00000 0.00078 0.00078 2.09614 R21 2.08799 0.00013 0.00000 0.00006 0.00006 2.08805 R22 2.08681 -0.00005 0.00000 0.00023 0.00023 2.08704 R23 2.95185 0.00000 0.00000 0.00147 0.00145 2.95331 R24 2.08450 0.00005 0.00000 0.00099 0.00099 2.08548 R25 2.09059 0.00001 0.00000 -0.00112 -0.00112 2.08948 R26 2.92959 0.00007 0.00000 0.00022 0.00021 2.92981 R27 2.08915 0.00014 0.00000 0.00105 0.00105 2.09020 R28 2.08519 0.00010 0.00000 -0.00045 -0.00045 2.08474 R29 2.96080 -0.00059 0.00000 -0.00241 -0.00243 2.95837 R30 2.08612 -0.00001 0.00000 -0.00050 -0.00050 2.08562 R31 2.07728 0.00214 0.00000 0.01076 0.01076 2.08804 A1 2.11027 0.00019 0.00000 0.00678 0.00673 2.11700 A2 1.95130 -0.00054 0.00000 -0.00434 -0.00433 1.94696 A3 2.04122 0.00065 0.00000 0.00863 0.00853 2.04975 A4 2.15055 0.00069 0.00000 0.00477 0.00489 2.15544 A5 2.09556 -0.00002 0.00000 0.00224 0.00191 2.09746 A6 2.01755 -0.00068 0.00000 -0.00424 -0.00413 2.01341 A7 1.87611 0.00205 0.00000 0.00962 0.00930 1.88541 A8 2.16349 -0.00006 0.00000 0.00279 0.00236 2.16585 A9 2.23953 -0.00207 0.00000 -0.01638 -0.01662 2.22291 A10 1.87581 -0.00114 0.00000 -0.00925 -0.00957 1.86624 A11 2.01878 0.00038 0.00000 -0.00332 -0.00349 2.01529 A12 2.34044 0.00064 0.00000 -0.00029 -0.00068 2.33977 A13 1.90613 -0.00016 0.00000 0.00237 0.00249 1.90861 A14 1.93123 -0.00062 0.00000 -0.01882 -0.01864 1.91258 A15 1.94718 0.00024 0.00000 0.01312 0.01256 1.95974 A16 1.84173 0.00013 0.00000 0.00321 0.00313 1.84486 A17 1.91326 0.00007 0.00000 0.00018 0.00025 1.91351 A18 1.92129 0.00033 0.00000 -0.00055 -0.00032 1.92098 A19 1.92488 0.00021 0.00000 -0.00307 -0.00282 1.92206 A20 1.91264 -0.00019 0.00000 -0.00114 -0.00103 1.91161 A21 1.92486 0.00014 0.00000 0.01126 0.01068 1.93554 A22 1.85770 0.00002 0.00000 0.00010 0.00000 1.85770 A23 1.93202 -0.00008 0.00000 -0.00600 -0.00583 1.92619 A24 1.91053 -0.00011 0.00000 -0.00161 -0.00145 1.90908 A25 1.92255 0.00007 0.00000 -0.00115 -0.00104 1.92151 A26 1.91406 0.00015 0.00000 -0.00140 -0.00137 1.91269 A27 1.93617 -0.00019 0.00000 0.00510 0.00485 1.94102 A28 1.85557 -0.00006 0.00000 -0.00038 -0.00042 1.85515 A29 1.91840 0.00021 0.00000 -0.00076 -0.00063 1.91777 A30 1.91542 -0.00017 0.00000 -0.00169 -0.00166 1.91376 A31 1.95104 0.00031 0.00000 -0.00064 -0.00084 1.95020 A32 1.90670 -0.00005 0.00000 0.00491 0.00501 1.91172 A33 1.91319 0.00006 0.00000 -0.00278 -0.00279 1.91040 A34 1.91724 0.00013 0.00000 0.00375 0.00374 1.92099 A35 1.92547 -0.00055 0.00000 -0.00630 -0.00621 1.91926 A36 1.84727 0.00010 0.00000 0.00126 0.00125 1.84852 A37 1.96699 -0.00004 0.00000 0.00145 0.00145 1.96844 A38 1.94138 0.00041 0.00000 0.00095 0.00093 1.94231 A39 1.83817 -0.00055 0.00000 -0.00102 -0.00100 1.83717 A40 1.86059 -0.00007 0.00000 0.00016 0.00017 1.86076 A41 1.91767 0.00067 0.00000 0.00270 0.00272 1.92038 A42 1.94057 -0.00042 0.00000 -0.00431 -0.00434 1.93623 A43 1.90876 -0.00005 0.00000 -0.00377 -0.00378 1.90498 A44 1.88790 0.00038 0.00000 0.00393 0.00394 1.89184 A45 2.00571 -0.00061 0.00000 -0.00207 -0.00210 2.00361 A46 1.86182 -0.00008 0.00000 0.00031 0.00032 1.86214 A47 1.90181 0.00001 0.00000 -0.00222 -0.00222 1.89959 A48 1.89249 0.00038 0.00000 0.00411 0.00410 1.89659 A49 1.89441 -0.00021 0.00000 -0.00321 -0.00318 1.89123 A50 1.89338 0.00054 0.00000 0.00608 0.00610 1.89948 A51 2.02055 -0.00051 0.00000 -0.00603 -0.00610 2.01446 A52 1.86642 -0.00013 0.00000 -0.00153 -0.00153 1.86489 A53 1.88217 0.00037 0.00000 0.00234 0.00234 1.88452 A54 1.90114 -0.00004 0.00000 0.00250 0.00252 1.90367 A55 1.84928 0.00049 0.00000 0.00230 0.00226 1.85154 A56 1.93358 -0.00020 0.00000 0.00196 0.00197 1.93556 A57 1.99183 -0.00077 0.00000 -0.00983 -0.00983 1.98200 A58 1.93014 -0.00021 0.00000 0.00185 0.00181 1.93195 A59 1.90702 0.00034 0.00000 -0.00028 -0.00024 1.90678 A60 1.85290 0.00033 0.00000 0.00408 0.00407 1.85697 D1 2.27364 0.00080 0.00000 0.02298 0.02287 2.29650 D2 -1.14914 0.00055 0.00000 -0.01328 -0.01325 -1.16239 D3 -1.49720 0.00148 0.00000 0.04278 0.04268 -1.45452 D4 1.36321 0.00123 0.00000 0.00651 0.00656 1.36977 D5 -0.72215 -0.00052 0.00000 -0.01109 -0.01118 -0.73332 D6 -2.81625 -0.00046 0.00000 -0.01577 -0.01582 -2.83207 D7 1.37689 -0.00022 0.00000 -0.01568 -0.01572 1.36116 D8 1.81721 -0.00003 0.00000 0.00738 0.00733 1.82454 D9 -0.27689 0.00003 0.00000 0.00269 0.00269 -0.27420 D10 -2.36694 0.00028 0.00000 0.00279 0.00279 -2.36416 D11 -0.70559 -0.00091 0.00000 -0.02812 -0.02835 -0.73394 D12 2.52566 0.00017 0.00000 0.01648 0.01678 2.54244 D13 2.65652 -0.00080 0.00000 -0.04299 -0.04329 2.61323 D14 -0.39542 0.00028 0.00000 0.00161 0.00184 -0.39359 D15 2.00087 0.00022 0.00000 0.05845 0.05843 2.05930 D16 -2.26234 -0.00007 0.00000 0.05303 0.05313 -2.20921 D17 -0.11692 0.00008 0.00000 0.04811 0.04813 -0.06879 D18 -0.93640 0.00016 0.00000 0.04364 0.04362 -0.89278 D19 1.08357 -0.00012 0.00000 0.03822 0.03832 1.12189 D20 -3.05419 0.00003 0.00000 0.03330 0.03332 -3.02087 D21 -0.39582 0.00093 0.00000 0.00479 0.00479 -0.39103 D22 3.10149 0.00141 0.00000 0.05194 0.05185 -3.12984 D23 2.65099 -0.00006 0.00000 -0.04097 -0.04089 2.61010 D24 -0.13489 0.00042 0.00000 0.00617 0.00617 -0.12872 D25 0.12293 -0.00027 0.00000 -0.03989 -0.03989 0.08304 D26 -2.00279 -0.00060 0.00000 -0.04758 -0.04753 -2.05032 D27 2.26358 -0.00072 0.00000 -0.05031 -0.05029 2.21329 D28 -2.90962 0.00079 0.00000 0.01268 0.01252 -2.89709 D29 1.24785 0.00046 0.00000 0.00499 0.00489 1.25274 D30 -0.76897 0.00034 0.00000 0.00227 0.00213 -0.76683 D31 1.41899 0.00018 0.00000 0.00967 0.00968 1.42868 D32 -2.77574 0.00035 0.00000 0.01154 0.01155 -2.76419 D33 -0.67156 -0.00027 0.00000 0.00623 0.00621 -0.66535 D34 -2.10006 -0.00055 0.00000 -0.04116 -0.04119 -2.14125 D35 -0.01160 -0.00038 0.00000 -0.03929 -0.03933 -0.05093 D36 2.09258 -0.00100 0.00000 -0.04460 -0.04466 2.04791 D37 2.98274 -0.00010 0.00000 -0.06139 -0.06143 2.92131 D38 -1.26091 -0.00006 0.00000 -0.06374 -0.06369 -1.32460 D39 0.84346 -0.00023 0.00000 -0.05935 -0.05936 0.78409 D40 0.86910 -0.00010 0.00000 -0.07309 -0.07309 0.79601 D41 2.90863 -0.00006 0.00000 -0.07544 -0.07535 2.83329 D42 -1.27018 -0.00023 0.00000 -0.07105 -0.07102 -1.34121 D43 -1.14936 -0.00049 0.00000 -0.07677 -0.07684 -1.22620 D44 0.89017 -0.00045 0.00000 -0.07912 -0.07909 0.81108 D45 2.99454 -0.00062 0.00000 -0.07472 -0.07477 2.91977 D46 3.03958 0.00031 0.00000 0.02148 0.02154 3.06112 D47 1.00315 0.00025 0.00000 0.02344 0.02346 1.02662 D48 -1.11550 0.00049 0.00000 0.02316 0.02330 -1.09220 D49 0.90449 0.00000 0.00000 0.02175 0.02181 0.92630 D50 -1.13193 -0.00005 0.00000 0.02371 0.02373 -1.10820 D51 3.03260 0.00018 0.00000 0.02343 0.02357 3.05617 D52 -1.13798 0.00009 0.00000 0.02613 0.02609 -1.11188 D53 3.10879 0.00004 0.00000 0.02809 0.02801 3.13680 D54 0.99014 0.00027 0.00000 0.02781 0.02785 1.01799 D55 0.61759 -0.00007 0.00000 0.02654 0.02643 0.64402 D56 2.73723 0.00017 0.00000 0.03493 0.03482 2.77205 D57 -1.51605 0.00004 0.00000 0.03499 0.03491 -1.48114 D58 2.74812 0.00003 0.00000 0.02798 0.02794 2.77606 D59 -1.41543 0.00027 0.00000 0.03636 0.03633 -1.37910 D60 0.61449 0.00013 0.00000 0.03643 0.03642 0.65090 D61 -1.50026 -0.00002 0.00000 0.02609 0.02610 -1.47417 D62 0.61938 0.00021 0.00000 0.03448 0.03449 0.65386 D63 2.64929 0.00008 0.00000 0.03454 0.03457 2.68386 D64 -2.53222 0.00010 0.00000 -0.00531 -0.00530 -2.53752 D65 1.72965 0.00001 0.00000 -0.00582 -0.00581 1.72384 D66 -0.38728 -0.00036 0.00000 -0.01265 -0.01263 -0.39991 D67 1.62805 0.00010 0.00000 -0.00790 -0.00791 1.62013 D68 -0.39327 0.00001 0.00000 -0.00842 -0.00842 -0.40169 D69 -2.51019 -0.00036 0.00000 -0.01525 -0.01525 -2.52544 D70 -0.42751 0.00002 0.00000 -0.00716 -0.00716 -0.43467 D71 -2.44883 -0.00007 0.00000 -0.00767 -0.00767 -2.45650 D72 1.71743 -0.00044 0.00000 -0.01450 -0.01450 1.70294 D73 -1.21090 0.00038 0.00000 0.01179 0.01179 -1.19910 D74 3.05022 0.00036 0.00000 0.01206 0.01206 3.06228 D75 0.90763 0.00036 0.00000 0.00824 0.00826 0.91589 D76 0.93777 -0.00011 0.00000 0.00365 0.00364 0.94141 D77 -1.08430 -0.00013 0.00000 0.00391 0.00391 -1.08039 D78 3.05629 -0.00013 0.00000 0.00009 0.00011 3.05640 D79 2.95787 0.00002 0.00000 0.00506 0.00505 2.96292 D80 0.93580 -0.00001 0.00000 0.00532 0.00531 0.94112 D81 -1.20679 -0.00001 0.00000 0.00150 0.00152 -1.20527 D82 -0.30254 0.00015 0.00000 0.00434 0.00433 -0.29821 D83 1.79381 0.00010 0.00000 0.00908 0.00906 1.80287 D84 -2.45596 0.00058 0.00000 0.01494 0.01492 -2.44104 D85 1.82253 -0.00018 0.00000 -0.00212 -0.00213 1.82040 D86 -2.36431 -0.00024 0.00000 0.00262 0.00261 -2.36170 D87 -0.33089 0.00025 0.00000 0.00848 0.00847 -0.32242 D88 -2.44103 -0.00016 0.00000 -0.00136 -0.00135 -2.44238 D89 -0.34468 -0.00021 0.00000 0.00338 0.00338 -0.34130 D90 1.68874 0.00027 0.00000 0.00924 0.00925 1.69798 Item Value Threshold Converged? Maximum Force 0.003244 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.217242 0.001800 NO RMS Displacement 0.044542 0.001200 NO Predicted change in Energy=-5.085825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259492 -0.713552 -1.070100 2 6 0 -1.044943 -0.799447 -1.034476 3 6 0 -0.621559 0.436676 -0.522027 4 6 0 0.725151 0.597471 -0.841594 5 1 0 1.853264 -0.932666 -1.945223 6 1 0 -0.764203 -1.168978 -2.015516 7 6 0 -2.130287 -1.566765 -0.347003 8 1 0 -2.994903 -1.678128 -1.035085 9 1 0 -1.779934 -2.598233 -0.135550 10 6 0 -2.589795 -0.888085 0.955035 11 1 0 -3.528287 -1.347342 1.312155 12 1 0 -1.835728 -1.059212 1.747719 13 6 0 -2.778673 0.622789 0.748507 14 1 0 -3.186992 1.083181 1.666007 15 1 0 -3.528278 0.797753 -0.046756 16 6 0 -1.451774 1.302887 0.367634 17 1 0 -1.651033 2.269544 -0.137176 18 1 0 -0.876759 1.550791 1.283214 19 6 0 1.727171 1.657057 -0.578862 20 1 0 2.176325 2.060198 -1.504412 21 1 0 1.275134 2.513640 -0.048149 22 6 0 2.827241 0.974927 0.296900 23 1 0 3.225203 1.711086 1.016350 24 1 0 3.668104 0.687094 -0.360886 25 6 0 2.353739 -0.279820 1.074786 26 1 0 1.645210 0.043899 1.860038 27 1 0 3.220308 -0.727052 1.590619 28 6 0 1.648905 -1.379313 0.211578 29 1 0 2.332304 -2.225383 0.023947 30 1 0 0.791243 -1.789998 0.774298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306311 0.000000 3 C 2.271951 1.403516 0.000000 4 C 1.434056 2.263142 1.393415 0.000000 5 H 1.080007 3.040857 3.166280 2.198170 0.000000 6 H 2.279598 1.085269 2.197494 2.591642 2.629052 7 C 3.569516 1.496451 2.514094 3.616913 4.338786 8 H 4.362512 2.138790 3.219998 4.365156 4.988866 9 H 3.696420 2.141007 3.271371 4.121464 4.387386 10 C 4.353004 2.520432 2.794755 4.052607 5.306058 11 H 5.385133 3.460327 3.872469 5.149045 6.304249 12 H 4.199996 2.904036 2.977185 4.000904 5.221349 13 C 4.626004 2.864891 2.510386 3.847836 5.579468 14 H 5.521390 3.927501 3.433207 4.672135 6.519877 15 H 5.123868 3.113453 2.967369 4.331690 5.963180 16 C 3.672066 2.559537 1.493679 2.588213 4.611971 17 H 4.270875 3.254412 2.137133 2.989697 5.079693 18 H 3.902423 3.305086 2.136651 2.826614 4.903406 19 C 2.465730 3.731837 2.647469 1.481822 2.930786 20 H 2.953455 4.333010 3.380689 2.164441 3.042354 21 H 3.385173 4.163189 2.852330 2.145633 3.976198 22 C 2.679083 4.462597 3.585328 2.420212 3.100752 23 H 3.754486 5.361232 4.334548 3.307924 4.200305 24 H 2.875101 4.987619 4.299987 2.983301 2.902997 25 C 2.446638 4.033613 3.451894 2.663541 3.130038 26 H 3.050937 4.040590 3.311608 2.907192 3.934079 27 H 3.305209 5.008865 4.536241 3.727711 3.796481 28 C 1.495853 3.024188 2.998499 2.422842 2.212023 29 H 2.152556 3.815672 4.013720 3.361637 2.403795 30 H 2.186275 2.761238 2.938460 2.883658 3.042812 6 7 8 9 10 6 H 0.000000 7 C 2.192796 0.000000 8 H 2.489277 1.110594 0.000000 9 H 2.570750 1.109678 1.769719 0.000000 10 C 3.497980 1.538524 2.179187 2.184000 0.000000 11 H 4.329593 2.180679 2.429703 2.591779 1.104183 12 H 3.914352 2.175370 3.077457 2.432776 1.107362 13 C 3.861132 2.532724 2.919276 3.486261 1.536577 14 H 4.949317 3.491568 3.867508 4.333385 2.178994 15 H 3.922265 2.763236 2.718689 3.820642 2.174025 16 C 3.501754 3.034137 3.638038 3.947103 2.537813 17 H 4.017221 3.871819 4.265717 4.869484 3.470566 18 H 4.276849 3.734715 4.504105 4.476943 2.998385 19 C 4.032046 5.032570 5.799102 5.532070 5.240876 20 H 4.397216 5.748161 6.398199 6.263126 6.120225 21 H 4.646623 5.323148 6.064501 5.955864 5.245549 22 C 4.779338 5.608199 6.535308 5.846413 5.766128 23 H 5.779476 6.425287 7.374610 6.704364 6.369746 24 H 5.082140 6.221046 7.102428 6.365946 6.585905 25 C 4.479077 4.876904 5.917329 4.891544 4.982254 26 H 4.721892 4.660434 5.733913 4.763910 4.429774 27 H 5.392202 5.752249 6.813789 5.611007 5.846982 28 C 3.290483 3.824845 4.817511 3.655571 4.331352 29 H 3.855355 4.526157 5.458953 4.132186 5.184819 30 H 3.253943 3.137274 4.197771 2.844648 3.503931 11 12 13 14 15 11 H 0.000000 12 H 1.771297 0.000000 13 C 2.181980 2.171796 0.000000 14 H 2.479745 2.534253 1.104759 0.000000 15 H 2.539305 3.087585 1.106780 1.769605 0.000000 16 C 3.496819 2.762529 1.538915 2.178308 2.176867 17 H 4.325102 3.829825 2.183532 2.649170 2.387131 18 H 3.928182 2.819131 2.182745 2.387963 3.060464 19 C 6.342097 5.048301 4.809808 5.433026 5.351756 20 H 7.217131 6.033543 5.629724 6.306448 6.021713 21 H 6.311138 5.066346 4.543493 4.989500 5.100690 22 C 6.842252 5.290167 5.635088 6.169049 6.367269 23 H 7.419644 5.815709 6.107590 6.475536 6.897382 24 H 7.663292 6.147191 6.541852 7.159436 7.204085 25 C 5.982823 4.314153 5.221380 5.736463 6.084171 26 H 5.385239 3.653272 4.597973 4.946507 5.564992 27 H 6.782761 5.069369 6.206367 6.658537 7.109813 28 C 5.292977 3.821630 4.888778 5.618286 5.622239 29 H 6.064402 4.658737 5.895690 6.641203 6.594753 30 H 4.375337 2.895267 4.308887 4.987650 5.101848 16 17 18 19 20 16 C 0.000000 17 H 1.108587 0.000000 18 H 1.109227 1.770202 0.000000 19 C 3.335713 3.461574 3.202979 0.000000 20 H 4.152250 4.069623 4.165535 1.104946 0.000000 21 H 3.012444 2.937680 2.707443 1.104413 1.771570 22 C 4.292147 4.681816 3.876087 1.562822 2.201416 23 H 4.739364 5.041843 4.113758 2.189000 2.752502 24 H 5.207984 5.554045 4.909666 2.180725 2.327762 25 C 4.181740 4.899624 3.718964 2.622714 3.487036 26 H 3.661097 4.450571 2.993957 2.925274 3.958165 27 H 5.238768 5.974515 4.697768 3.552475 4.293936 28 C 4.102775 4.932077 4.014087 3.138544 3.879823 29 H 5.185177 6.008104 5.113055 3.975287 4.552627 30 H 3.842192 4.824457 3.768567 3.819580 4.683480 21 22 23 24 25 21 H 0.000000 22 C 2.212630 0.000000 23 H 2.362207 1.103590 0.000000 24 H 3.026612 1.105704 1.772427 0.000000 25 C 3.198091 1.550387 2.174068 2.173392 0.000000 26 H 3.142889 2.169657 2.446978 3.072182 1.106086 27 H 4.119629 2.173694 2.504860 2.451265 1.103197 28 C 3.919470 2.634047 3.561311 2.945321 1.565504 29 H 4.856042 3.249839 4.156672 3.227225 2.211320 30 H 4.408159 3.466700 4.270871 3.962443 2.193701 26 27 28 29 30 26 H 0.000000 27 H 1.774228 0.000000 28 C 2.177835 2.190093 0.000000 29 H 2.998827 2.342650 1.103664 0.000000 30 H 2.295924 2.774273 1.104944 1.768461 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.199571 -0.999179 -0.888494 2 6 0 -1.089141 -0.743413 -1.012790 3 6 0 -0.510968 0.469289 -0.606681 4 6 0 0.860309 0.393398 -0.842149 5 1 0 1.801092 -1.403705 -1.689086 6 1 0 -0.813530 -1.262494 -1.925151 7 6 0 -2.316154 -1.258247 -0.328136 8 1 0 -3.147503 -1.322356 -1.061735 9 1 0 -2.140369 -2.297745 0.018173 10 6 0 -2.738862 -0.371741 0.856129 11 1 0 -3.755216 -0.644142 1.190856 12 1 0 -2.065732 -0.556735 1.715735 13 6 0 -2.682194 1.115728 0.474953 14 1 0 -3.066182 1.735205 1.305190 15 1 0 -3.350189 1.303538 -0.387295 16 6 0 -1.247480 1.545655 0.121374 17 1 0 -1.267608 2.465026 -0.497750 18 1 0 -0.693747 1.812815 1.044624 19 6 0 1.996385 1.319014 -0.622236 20 1 0 2.553363 1.540911 -1.550376 21 1 0 1.651714 2.288655 -0.221328 22 6 0 2.927944 0.591355 0.400077 23 1 0 3.392814 1.340933 1.063357 24 1 0 3.750487 0.108812 -0.159527 25 6 0 2.224834 -0.480881 1.271654 26 1 0 1.531173 0.032583 1.963474 27 1 0 2.982258 -0.985999 1.894716 28 6 0 1.409653 -1.559507 0.482445 29 1 0 1.964881 -2.512281 0.437522 30 1 0 0.468912 -1.771847 1.021720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7184877 0.6725658 0.6035526 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.0066946612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001276 0.003593 0.004105 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.904356341866E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0021 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 -0.000866168 -0.000497037 -0.000763832 2 6 0.000961563 -0.000831434 0.000880961 3 6 0.000286433 0.000825354 0.000102830 4 6 0.000238924 0.000377594 -0.000154480 5 1 0.000242182 0.000131900 0.000102079 6 1 -0.000270771 0.000421882 -0.000392492 7 6 -0.000501910 -0.000064438 -0.000215285 8 1 -0.000036722 -0.000241295 0.000036288 9 1 -0.000020581 0.000352891 0.000175926 10 6 0.000389013 0.000142915 -0.000095827 11 1 -0.000096526 0.000081769 -0.000120092 12 1 -0.000118701 -0.000127208 0.000062339 13 6 -0.000088347 -0.000144895 0.000156705 14 1 -0.000066202 0.000068552 -0.000045794 15 1 -0.000004189 -0.000111590 -0.000042300 16 6 -0.000433471 -0.000126814 -0.000232016 17 1 0.000000527 0.000062422 0.000085196 18 1 0.000059266 -0.000098300 0.000043847 19 6 0.000090201 -0.000129542 0.000080277 20 1 0.000016322 0.000004639 0.000019976 21 1 -0.000013752 -0.000008397 -0.000016441 22 6 0.000012310 0.000143883 0.000126867 23 1 0.000041523 0.000001568 -0.000051156 24 1 -0.000041694 -0.000043235 -0.000037886 25 6 0.000015398 0.000047164 -0.000076337 26 1 -0.000014410 -0.000029985 -0.000030807 27 1 -0.000004738 0.000020749 0.000003828 28 6 -0.000050834 -0.000338213 0.000485429 29 1 0.000008149 0.000019149 0.000026716 30 1 0.000267207 0.000089950 -0.000114518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961563 RMS 0.000281377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135673 RMS 0.000154474 Search for a saddle point. Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10413 0.00005 0.00152 0.00263 0.00325 Eigenvalues --- 0.00858 0.01148 0.01279 0.01388 0.02056 Eigenvalues --- 0.02558 0.02753 0.03067 0.03070 0.03137 Eigenvalues --- 0.03159 0.03199 0.03310 0.03370 0.03380 Eigenvalues --- 0.03453 0.03646 0.04061 0.04091 0.04609 Eigenvalues --- 0.04711 0.05485 0.05730 0.06126 0.06573 Eigenvalues --- 0.06656 0.06679 0.06801 0.07003 0.07114 Eigenvalues --- 0.07160 0.07254 0.07391 0.07722 0.08480 Eigenvalues --- 0.08640 0.09274 0.09536 0.09572 0.09642 Eigenvalues --- 0.11316 0.12127 0.12938 0.14735 0.15184 Eigenvalues --- 0.16721 0.16845 0.17343 0.23872 0.24287 Eigenvalues --- 0.24372 0.24444 0.25041 0.25138 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25860 0.25984 0.27331 0.27377 0.27455 Eigenvalues --- 0.27481 0.30477 0.30844 0.33437 0.33623 Eigenvalues --- 0.34359 0.34526 0.36298 0.36919 0.41715 Eigenvalues --- 0.42245 0.48481 0.60780 0.65762 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38784 0.34736 0.26586 -0.26329 -0.23208 D12 D23 D3 D24 D28 1 0.21517 0.19302 0.18101 0.17787 -0.17115 RFO step: Lambda0=7.530079149D-06 Lambda=-4.53204760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11732953 RMS(Int)= 0.00664896 Iteration 2 RMS(Cart)= 0.00863942 RMS(Int)= 0.00074824 Iteration 3 RMS(Cart)= 0.00004669 RMS(Int)= 0.00074741 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70997 0.00033 0.00000 -0.00196 -0.00194 2.70803 R2 2.04092 0.00002 0.00000 0.00111 0.00111 2.04203 R3 2.82675 0.00041 0.00000 0.00704 0.00707 2.83382 R4 2.65226 0.00016 0.00000 -0.00244 -0.00174 2.65052 R5 2.05086 0.00014 0.00000 0.00590 0.00590 2.05676 R6 2.82788 0.00024 0.00000 -0.00036 -0.00045 2.82743 R7 2.63317 0.00001 0.00000 0.00483 0.00483 2.63800 R8 2.82264 0.00014 0.00000 0.00141 0.00181 2.82445 R9 2.80024 -0.00003 0.00000 0.00203 0.00206 2.80230 R10 2.09872 0.00003 0.00000 -0.00210 -0.00210 2.09661 R11 2.09699 -0.00030 0.00000 -0.00186 -0.00186 2.09513 R12 2.90739 -0.00019 0.00000 -0.00016 -0.00090 2.90649 R13 2.08660 0.00001 0.00000 0.00358 0.00358 2.09018 R14 2.09261 -0.00002 0.00000 -0.00197 -0.00197 2.09064 R15 2.90371 -0.00015 0.00000 -0.00519 -0.00492 2.89879 R16 2.08769 0.00002 0.00000 0.00048 0.00048 2.08817 R17 2.09151 0.00002 0.00000 0.00124 0.00124 2.09275 R18 2.90813 0.00014 0.00000 -0.00132 -0.00177 2.90636 R19 2.09493 0.00002 0.00000 -0.00007 -0.00007 2.09486 R20 2.09614 0.00004 0.00000 0.00113 0.00113 2.09727 R21 2.08805 -0.00001 0.00000 -0.00037 -0.00037 2.08768 R22 2.08704 -0.00001 0.00000 0.00001 0.00001 2.08705 R23 2.95331 -0.00003 0.00000 -0.00085 -0.00086 2.95244 R24 2.08548 -0.00002 0.00000 -0.00164 -0.00164 2.08385 R25 2.08948 0.00000 0.00000 0.00134 0.00134 2.09082 R26 2.92981 0.00006 0.00000 -0.00089 -0.00092 2.92888 R27 2.09020 -0.00002 0.00000 -0.00068 -0.00068 2.08952 R28 2.08474 -0.00001 0.00000 -0.00030 -0.00030 2.08444 R29 2.95837 0.00009 0.00000 0.00073 0.00071 2.95908 R30 2.08562 -0.00001 0.00000 0.00005 0.00005 2.08567 R31 2.08804 -0.00030 0.00000 -0.00750 -0.00750 2.08054 A1 2.11700 0.00001 0.00000 -0.00938 -0.00959 2.10741 A2 1.94696 -0.00009 0.00000 0.00138 0.00129 1.94825 A3 2.04975 -0.00008 0.00000 -0.01053 -0.01075 2.03901 A4 2.15544 -0.00030 0.00000 -0.02944 -0.02837 2.12708 A5 2.09746 0.00017 0.00000 0.02679 0.02365 2.12112 A6 2.01341 0.00007 0.00000 -0.00746 -0.00688 2.00654 A7 1.88541 -0.00086 0.00000 0.00158 0.00242 1.88783 A8 2.16585 -0.00028 0.00000 -0.02364 -0.02597 2.13989 A9 2.22291 0.00114 0.00000 0.02720 0.02795 2.25086 A10 1.86624 -0.00048 0.00000 0.01264 0.01266 1.87891 A11 2.01529 0.00014 0.00000 -0.00170 -0.00172 2.01357 A12 2.33977 0.00037 0.00000 -0.00832 -0.00835 2.33142 A13 1.90861 0.00010 0.00000 0.00801 0.00963 1.91825 A14 1.91258 0.00007 0.00000 -0.00987 -0.00891 1.90368 A15 1.95974 -0.00006 0.00000 0.01794 0.01356 1.97330 A16 1.84486 0.00000 0.00000 -0.00193 -0.00247 1.84240 A17 1.91351 0.00000 0.00000 0.00397 0.00462 1.91813 A18 1.92098 -0.00009 0.00000 -0.01922 -0.01760 1.90337 A19 1.92206 -0.00004 0.00000 -0.01423 -0.01236 1.90971 A20 1.91161 0.00002 0.00000 0.00489 0.00459 1.91619 A21 1.93554 0.00002 0.00000 0.01840 0.01556 1.95110 A22 1.85770 0.00000 0.00000 -0.00205 -0.00246 1.85524 A23 1.92619 -0.00007 0.00000 -0.01143 -0.01100 1.91519 A24 1.90908 0.00006 0.00000 0.00374 0.00488 1.91396 A25 1.92151 0.00001 0.00000 0.00181 0.00205 1.92356 A26 1.91269 -0.00008 0.00000 -0.00282 -0.00182 1.91087 A27 1.94102 0.00007 0.00000 0.00061 -0.00147 1.93955 A28 1.85515 0.00001 0.00000 0.00018 -0.00014 1.85501 A29 1.91777 -0.00002 0.00000 -0.00122 0.00038 1.91815 A30 1.91376 0.00000 0.00000 0.00141 0.00105 1.91481 A31 1.95020 0.00008 0.00000 0.00311 -0.00020 1.95000 A32 1.91172 0.00001 0.00000 0.00020 0.00087 1.91259 A33 1.91040 -0.00005 0.00000 -0.00338 -0.00198 1.90842 A34 1.92099 -0.00006 0.00000 -0.00285 -0.00159 1.91940 A35 1.91926 0.00000 0.00000 0.00127 0.00187 1.92113 A36 1.84852 0.00002 0.00000 0.00153 0.00109 1.84961 A37 1.96844 0.00001 0.00000 0.00480 0.00483 1.97327 A38 1.94231 0.00000 0.00000 -0.00366 -0.00364 1.93867 A39 1.83717 0.00000 0.00000 -0.00239 -0.00247 1.83470 A40 1.86076 0.00000 0.00000 -0.00037 -0.00038 1.86039 A41 1.92038 -0.00001 0.00000 -0.00144 -0.00140 1.91898 A42 1.93623 0.00001 0.00000 0.00317 0.00317 1.93940 A43 1.90498 -0.00002 0.00000 0.00432 0.00438 1.90935 A44 1.89184 -0.00001 0.00000 -0.00244 -0.00242 1.88942 A45 2.00361 0.00001 0.00000 -0.00578 -0.00599 1.99762 A46 1.86214 0.00000 0.00000 0.00072 0.00071 1.86285 A47 1.89959 0.00003 0.00000 0.00811 0.00818 1.90777 A48 1.89659 -0.00002 0.00000 -0.00462 -0.00461 1.89199 A49 1.89123 -0.00004 0.00000 0.00397 0.00397 1.89520 A50 1.89948 -0.00005 0.00000 0.00112 0.00119 1.90067 A51 2.01446 0.00017 0.00000 -0.00723 -0.00736 2.00710 A52 1.86489 0.00003 0.00000 0.00021 0.00018 1.86507 A53 1.88452 -0.00006 0.00000 0.00048 0.00053 1.88505 A54 1.90367 -0.00005 0.00000 0.00194 0.00197 1.90563 A55 1.85154 -0.00009 0.00000 -0.00389 -0.00397 1.84757 A56 1.93556 0.00002 0.00000 -0.00354 -0.00357 1.93199 A57 1.98200 0.00008 0.00000 0.00739 0.00745 1.98945 A58 1.93195 0.00001 0.00000 -0.00139 -0.00137 1.93058 A59 1.90678 0.00000 0.00000 0.00298 0.00299 1.90977 A60 1.85697 -0.00002 0.00000 -0.00149 -0.00149 1.85548 D1 2.29650 0.00003 0.00000 0.02673 0.02666 2.32317 D2 -1.16239 0.00019 0.00000 0.03143 0.03142 -1.13096 D3 -1.45452 -0.00026 0.00000 -0.00620 -0.00626 -1.46078 D4 1.36977 -0.00010 0.00000 -0.00151 -0.00150 1.36827 D5 -0.73332 0.00013 0.00000 0.00893 0.00893 -0.72439 D6 -2.83207 0.00016 0.00000 0.01495 0.01495 -2.81711 D7 1.36116 0.00011 0.00000 0.01434 0.01433 1.37550 D8 1.82454 -0.00011 0.00000 -0.02238 -0.02236 1.80218 D9 -0.27420 -0.00008 0.00000 -0.01636 -0.01634 -0.29054 D10 -2.36416 -0.00013 0.00000 -0.01698 -0.01696 -2.38112 D11 -0.73394 -0.00005 0.00000 -0.02049 -0.02004 -0.75398 D12 2.54244 -0.00014 0.00000 -0.06132 -0.06021 2.48223 D13 2.61323 0.00026 0.00000 0.04109 0.04127 2.65449 D14 -0.39359 0.00016 0.00000 0.00026 0.00110 -0.39248 D15 2.05930 -0.00006 0.00000 0.16916 0.16896 2.22827 D16 -2.20921 0.00003 0.00000 0.16583 0.16638 -2.04283 D17 -0.06879 -0.00009 0.00000 0.14648 0.14671 0.07792 D18 -0.89278 0.00026 0.00000 0.22886 0.22909 -0.66370 D19 1.12189 0.00035 0.00000 0.22553 0.22650 1.34839 D20 -3.02087 0.00024 0.00000 0.20618 0.20683 -2.81404 D21 -0.39103 0.00028 0.00000 0.00758 0.00730 -0.38373 D22 -3.12984 0.00019 0.00000 -0.00160 -0.00188 -3.13172 D23 2.61010 0.00023 0.00000 0.04495 0.04522 2.65533 D24 -0.12872 0.00014 0.00000 0.03577 0.03605 -0.09266 D25 0.08304 -0.00009 0.00000 -0.13391 -0.13343 -0.05039 D26 -2.05032 -0.00008 0.00000 -0.13251 -0.13188 -2.18220 D27 2.21329 -0.00007 0.00000 -0.13256 -0.13257 2.08072 D28 -2.89709 -0.00001 0.00000 -0.17965 -0.17918 -3.07627 D29 1.25274 0.00000 0.00000 -0.17826 -0.17764 1.07510 D30 -0.76683 0.00000 0.00000 -0.17830 -0.17833 -0.94516 D31 1.42868 -0.00001 0.00000 0.00837 0.00836 1.43704 D32 -2.76419 -0.00001 0.00000 0.00862 0.00863 -2.75557 D33 -0.66535 0.00000 0.00000 0.00899 0.00897 -0.65638 D34 -2.14125 -0.00002 0.00000 0.02033 0.02030 -2.12095 D35 -0.05093 -0.00002 0.00000 0.02058 0.02056 -0.03037 D36 2.04791 0.00000 0.00000 0.02095 0.02090 2.06882 D37 2.92131 -0.00004 0.00000 -0.16385 -0.16345 2.75786 D38 -1.32460 -0.00005 0.00000 -0.17173 -0.17091 -1.49551 D39 0.78409 0.00006 0.00000 -0.15207 -0.15146 0.63263 D40 0.79601 -0.00012 0.00000 -0.18892 -0.18856 0.60745 D41 2.83329 -0.00013 0.00000 -0.19681 -0.19603 2.63726 D42 -1.34121 -0.00002 0.00000 -0.17715 -0.17657 -1.51778 D43 -1.22620 -0.00006 0.00000 -0.17787 -0.17820 -1.40440 D44 0.81108 -0.00007 0.00000 -0.18575 -0.18567 0.62541 D45 2.91977 0.00004 0.00000 -0.16609 -0.16621 2.75356 D46 3.06112 -0.00007 0.00000 0.02422 0.02539 3.08651 D47 1.02662 -0.00004 0.00000 0.02461 0.02544 1.05205 D48 -1.09220 -0.00004 0.00000 0.02434 0.02629 -1.06591 D49 0.92630 0.00001 0.00000 0.03760 0.03813 0.96444 D50 -1.10820 0.00004 0.00000 0.03798 0.03819 -1.07001 D51 3.05617 0.00004 0.00000 0.03771 0.03904 3.09521 D52 -1.11188 0.00001 0.00000 0.04451 0.04463 -1.06725 D53 3.13680 0.00005 0.00000 0.04490 0.04469 -3.10170 D54 1.01799 0.00005 0.00000 0.04463 0.04554 1.06353 D55 0.64402 0.00000 0.00000 0.11311 0.11343 0.75745 D56 2.77205 0.00003 0.00000 0.11348 0.11330 2.88535 D57 -1.48114 0.00001 0.00000 0.11442 0.11479 -1.36635 D58 2.77606 0.00005 0.00000 0.11497 0.11530 2.89136 D59 -1.37910 0.00007 0.00000 0.11535 0.11517 -1.26393 D60 0.65090 0.00006 0.00000 0.11629 0.11666 0.76756 D61 -1.47417 0.00005 0.00000 0.11531 0.11596 -1.35820 D62 0.65386 0.00007 0.00000 0.11568 0.11583 0.76970 D63 2.68386 0.00006 0.00000 0.11662 0.11732 2.80119 D64 -2.53752 -0.00002 0.00000 -0.03255 -0.03251 -2.57003 D65 1.72384 -0.00002 0.00000 -0.03440 -0.03438 1.68946 D66 -0.39991 0.00001 0.00000 -0.02270 -0.02268 -0.42259 D67 1.62013 -0.00002 0.00000 -0.03607 -0.03605 1.58408 D68 -0.40169 -0.00002 0.00000 -0.03792 -0.03793 -0.43962 D69 -2.52544 0.00001 0.00000 -0.02622 -0.02622 -2.55166 D70 -0.43467 -0.00002 0.00000 -0.03666 -0.03666 -0.47133 D71 -2.45650 -0.00002 0.00000 -0.03851 -0.03853 -2.49503 D72 1.70294 0.00001 0.00000 -0.02681 -0.02683 1.67611 D73 -1.19910 0.00001 0.00000 0.03478 0.03482 -1.16429 D74 3.06228 0.00002 0.00000 0.03179 0.03181 3.09409 D75 0.91589 0.00001 0.00000 0.03352 0.03353 0.94942 D76 0.94141 0.00001 0.00000 0.04259 0.04260 0.98401 D77 -1.08039 0.00003 0.00000 0.03960 0.03959 -1.04080 D78 3.05640 0.00002 0.00000 0.04133 0.04131 3.09771 D79 2.96292 0.00002 0.00000 0.04532 0.04535 3.00827 D80 0.94112 0.00004 0.00000 0.04234 0.04234 0.98346 D81 -1.20527 0.00003 0.00000 0.04406 0.04406 -1.16121 D82 -0.29821 0.00003 0.00000 -0.02351 -0.02344 -0.32165 D83 1.80287 0.00001 0.00000 -0.03091 -0.03088 1.77200 D84 -2.44104 -0.00001 0.00000 -0.03174 -0.03170 -2.47274 D85 1.82040 0.00005 0.00000 -0.02285 -0.02282 1.79758 D86 -2.36170 0.00002 0.00000 -0.03025 -0.03026 -2.39196 D87 -0.32242 0.00001 0.00000 -0.03109 -0.03109 -0.35351 D88 -2.44238 0.00002 0.00000 -0.02133 -0.02128 -2.46366 D89 -0.34130 -0.00001 0.00000 -0.02873 -0.02872 -0.37001 D90 1.69798 -0.00002 0.00000 -0.02956 -0.02954 1.66844 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.619158 0.001800 NO RMS Displacement 0.117721 0.001200 NO Predicted change in Energy=-4.062328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276398 -0.703103 -1.077621 2 6 0 -1.042466 -0.814565 -0.939310 3 6 0 -0.605652 0.418061 -0.432258 4 6 0 0.729147 0.592312 -0.801954 5 1 0 1.859640 -0.877847 -1.970356 6 1 0 -0.797279 -1.140279 -1.948462 7 6 0 -2.130550 -1.594283 -0.270902 8 1 0 -2.916599 -1.855155 -1.009157 9 1 0 -1.719386 -2.562161 0.080327 10 6 0 -2.757784 -0.852760 0.921703 11 1 0 -3.767278 -1.259868 1.118139 12 1 0 -2.163372 -1.042400 1.835298 13 6 0 -2.848530 0.657571 0.669249 14 1 0 -3.353187 1.156575 1.516227 15 1 0 -3.478227 0.845928 -0.222049 16 6 0 -1.453331 1.269012 0.457266 17 1 0 -1.546948 2.283979 0.021421 18 1 0 -0.943274 1.401857 1.433949 19 6 0 1.724824 1.664664 -0.561710 20 1 0 2.124011 2.101434 -1.494641 21 1 0 1.280906 2.497611 0.011765 22 6 0 2.876404 0.979101 0.241319 23 1 0 3.322503 1.708953 0.937246 24 1 0 3.672137 0.691021 -0.471404 25 6 0 2.445277 -0.283596 1.029931 26 1 0 1.752548 0.023289 1.835272 27 1 0 3.332440 -0.719149 1.519756 28 6 0 1.735499 -1.387197 0.175383 29 1 0 2.436665 -2.205901 -0.061721 30 1 0 0.921106 -1.838085 0.763267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325658 0.000000 3 C 2.283772 1.402595 0.000000 4 C 1.433030 2.266447 1.395968 0.000000 5 H 1.080593 3.080468 3.181633 2.191927 0.000000 6 H 2.291206 1.088391 2.182663 2.578048 2.669939 7 C 3.612796 1.496214 2.529995 3.638830 4.395798 8 H 4.348923 2.144779 3.292537 4.395963 4.969054 9 H 3.711019 2.133535 3.222556 4.089552 4.455518 10 C 4.504921 2.531233 2.842511 4.149447 5.448416 11 H 5.529016 3.443253 3.900648 5.228304 6.430159 12 H 4.520203 3.001131 3.114683 4.241939 5.540280 13 C 4.681668 2.831345 2.510216 3.868911 5.611763 14 H 5.623123 3.905699 3.448325 4.728405 6.593080 15 H 5.073259 3.033913 2.911862 4.254716 5.875440 16 C 3.700884 2.541757 1.494634 2.608979 4.634451 17 H 4.254625 3.283059 2.138577 2.953014 5.056596 18 H 3.958002 3.248803 2.136486 2.907166 4.964138 19 C 2.464462 3.734576 2.646110 1.482913 2.909780 20 H 2.959355 4.340279 3.378382 2.168619 3.028582 21 H 3.381029 4.156094 2.842673 2.144002 3.956950 22 C 2.670100 4.468632 3.590709 2.418416 3.061628 23 H 3.750233 5.379829 4.355726 3.316202 4.157601 24 H 2.837366 4.971238 4.286668 2.963140 2.827251 25 C 2.446230 4.040321 3.455212 2.658593 3.114133 26 H 3.039623 4.026464 3.295246 2.885498 3.912329 27 H 3.312693 5.019554 4.540063 3.726580 3.791465 28 C 1.499592 3.047546 3.018140 2.426187 2.208855 29 H 2.153294 3.848420 4.034621 3.360589 2.395741 30 H 2.191640 2.793202 2.974973 2.897170 3.045587 6 7 8 9 10 6 H 0.000000 7 C 2.190419 0.000000 8 H 2.425872 1.109480 0.000000 9 H 2.643485 1.108696 1.766395 0.000000 10 C 3.487706 1.538046 2.181339 2.169847 0.000000 11 H 4.270742 2.172590 2.367152 2.639485 1.106075 12 H 4.024007 2.177552 3.052678 2.363624 1.106320 13 C 3.780517 2.543664 3.022495 3.462437 1.533971 14 H 4.879782 3.500842 3.954579 4.308146 2.178393 15 H 3.756727 2.788055 2.868940 3.847080 2.170887 16 C 3.467365 3.031058 3.748596 3.858854 2.533617 17 H 4.020943 3.932806 4.480007 4.849565 3.480771 18 H 4.233730 3.645956 4.524478 4.260056 2.939071 19 C 4.018930 5.056601 5.842272 5.490068 5.350861 20 H 4.387322 5.766901 6.426355 6.245106 6.196604 21 H 4.625537 5.334935 6.132528 5.882835 5.325785 22 C 4.773140 5.652811 6.569291 5.804115 5.963448 23 H 5.780834 6.488974 7.444309 6.663135 6.597917 24 H 5.050846 6.239711 7.084041 6.321085 6.757802 25 C 4.485410 4.934396 5.947889 4.841283 5.235217 26 H 4.708732 4.704355 5.781026 4.671050 4.684566 27 H 5.409295 5.815202 6.836402 5.566830 6.120975 28 C 3.314612 3.897228 4.823290 3.650453 4.586088 29 H 3.892781 4.612731 5.447760 4.173711 5.457143 30 H 3.285309 3.231338 4.227263 2.821859 3.811849 11 12 13 14 15 11 H 0.000000 12 H 1.770346 0.000000 13 C 2.173056 2.172329 0.000000 14 H 2.483776 2.520508 1.105014 0.000000 15 H 2.512774 3.086633 1.107434 1.770238 0.000000 16 C 3.490893 2.783120 1.537978 2.177956 2.177308 17 H 4.323368 3.838610 2.181513 2.601535 2.420146 18 H 3.893522 2.761180 2.183741 2.423761 3.078534 19 C 6.444996 5.309606 4.842011 5.510189 5.278015 20 H 7.268580 6.273264 5.611891 6.321217 5.880548 21 H 6.389591 5.264979 4.568399 5.053375 5.043022 22 C 7.065431 5.659203 5.749902 6.361187 6.372894 23 H 7.688408 6.202521 6.265690 6.723480 6.952604 24 H 7.853503 6.509899 6.619766 7.315914 7.156387 25 C 6.289414 4.739625 5.388903 5.994394 6.158829 26 H 5.712202 4.058339 4.788720 5.239719 5.680696 27 H 7.131596 5.514345 6.389296 6.943772 7.201981 28 C 5.584402 4.251517 5.043639 5.844943 5.685748 29 H 6.385605 5.110064 6.055334 6.878849 6.657726 30 H 4.737215 3.361007 4.521868 5.272999 5.246799 16 17 18 19 20 16 C 0.000000 17 H 1.108550 0.000000 18 H 1.109826 1.771383 0.000000 19 C 3.360882 3.380545 3.342225 0.000000 20 H 4.159356 3.975890 4.298172 1.104752 0.000000 21 H 3.030508 2.835928 2.858366 1.104418 1.771170 22 C 4.344801 4.617045 4.023808 1.562366 2.199837 23 H 4.820013 4.988080 4.305563 2.191212 2.739434 24 H 5.240890 5.478982 5.043577 2.179028 2.330875 25 C 4.235290 4.852566 3.806081 2.616886 3.487843 26 H 3.705184 4.391748 3.054335 2.905238 3.942714 27 H 5.290111 5.922180 4.773652 3.549577 4.301463 28 C 4.159753 4.927037 4.066771 3.139630 3.887218 29 H 5.241798 6.002925 5.164971 3.967113 4.550181 30 H 3.922453 4.861382 3.797755 3.830246 4.697333 21 22 23 24 25 21 H 0.000000 22 C 2.214539 0.000000 23 H 2.376261 1.102725 0.000000 24 H 3.035656 1.106415 1.772772 0.000000 25 C 3.182379 1.549899 2.179075 2.170039 0.000000 26 H 3.109646 2.171939 2.472382 3.074320 1.105724 27 H 4.102484 2.174035 2.497018 2.463471 1.103038 28 C 3.914736 2.627809 3.561624 2.913398 1.565878 29 H 4.843987 3.229465 4.136270 3.175907 2.210664 30 H 4.415028 3.468741 4.287010 3.935602 2.193318 26 27 28 29 30 26 H 0.000000 27 H 1.773929 0.000000 28 C 2.178301 2.191769 0.000000 29 H 3.005975 2.348172 1.103689 0.000000 30 H 2.303303 2.763843 1.100974 1.764317 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.236534 -0.976340 -0.895592 2 6 0 -1.078905 -0.761680 -0.932287 3 6 0 -0.506239 0.452729 -0.526653 4 6 0 0.860858 0.403586 -0.804786 5 1 0 1.845728 -1.330260 -1.714924 6 1 0 -0.817451 -1.232874 -1.877915 7 6 0 -2.306988 -1.306289 -0.273600 8 1 0 -3.072632 -1.544925 -1.040274 9 1 0 -2.060038 -2.272439 0.210936 10 6 0 -2.899051 -0.353622 0.778765 11 1 0 -3.966442 -0.597157 0.936149 12 1 0 -2.397607 -0.512403 1.752052 13 6 0 -2.759317 1.115382 0.359753 14 1 0 -3.242176 1.772644 1.105347 15 1 0 -3.297240 1.280198 -0.594125 16 6 0 -1.281062 1.506943 0.195991 17 1 0 -1.202202 2.467338 -0.352011 18 1 0 -0.821531 1.684142 1.190549 19 6 0 1.980242 1.354772 -0.601671 20 1 0 2.496476 1.622465 -1.540991 21 1 0 1.622165 2.300637 -0.157984 22 6 0 2.969285 0.620920 0.359705 23 1 0 3.467993 1.361356 1.007043 24 1 0 3.760778 0.148269 -0.252091 25 6 0 2.314300 -0.472290 1.241789 26 1 0 1.621233 0.016012 1.951609 27 1 0 3.097631 -0.961574 1.844853 28 6 0 1.512625 -1.564081 0.456115 29 1 0 2.105115 -2.490772 0.364860 30 1 0 0.606510 -1.830847 1.021743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7649682 0.6519073 0.5796896 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3749764881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000315 0.001719 -0.006139 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.908316169125E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0021 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 0.001666524 0.001388939 0.002492829 2 6 -0.001782501 0.001820082 -0.004087151 3 6 -0.002056184 -0.002234890 0.000115911 4 6 -0.001759775 -0.000563258 0.001130400 5 1 -0.000522288 -0.000428964 -0.000295990 6 1 0.001106382 -0.001821912 0.001376123 7 6 0.001497135 0.000461622 0.000631404 8 1 0.000087572 0.000556522 -0.000114932 9 1 0.000679687 -0.001291627 -0.000429030 10 6 -0.001695431 -0.000351480 0.000442415 11 1 0.000158437 -0.000113598 0.000583748 12 1 0.000442804 0.000237625 -0.000069403 13 6 0.000621330 0.000644527 -0.000370403 14 1 0.000040550 -0.000023446 -0.000044568 15 1 0.000244371 0.000114846 -0.000053279 16 6 0.002393978 0.000902958 0.000443366 17 1 0.000155935 0.000023150 0.000073821 18 1 -0.000224515 -0.000018951 -0.000035912 19 6 -0.000051351 0.000199659 -0.000408613 20 1 -0.000167029 -0.000046424 -0.000110176 21 1 0.000183171 0.000012729 0.000138938 22 6 0.000096974 -0.000142975 -0.000320256 23 1 -0.000243433 -0.000030021 0.000267624 24 1 0.000242584 0.000329509 0.000147057 25 6 0.000163542 -0.000145766 -0.000024887 26 1 0.000006979 0.000156185 0.000058908 27 1 -0.000032136 -0.000091349 -0.000005939 28 6 -0.000039281 0.000695871 -0.001860380 29 1 0.000028916 -0.000075247 -0.000093002 30 1 -0.001242948 -0.000164316 0.000421379 ------------------------------------------------------------------- Cartesian Forces: Max 0.004087151 RMS 0.000935428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003561492 RMS 0.000559463 Search for a saddle point. Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10353 0.00053 0.00123 0.00257 0.00284 Eigenvalues --- 0.00858 0.01043 0.01370 0.01411 0.02075 Eigenvalues --- 0.02560 0.02757 0.03067 0.03070 0.03145 Eigenvalues --- 0.03159 0.03207 0.03318 0.03371 0.03381 Eigenvalues --- 0.03455 0.03648 0.04067 0.04096 0.04608 Eigenvalues --- 0.04716 0.05458 0.05745 0.06098 0.06574 Eigenvalues --- 0.06658 0.06684 0.06798 0.07017 0.07113 Eigenvalues --- 0.07158 0.07247 0.07391 0.07708 0.08559 Eigenvalues --- 0.08635 0.09318 0.09538 0.09579 0.09661 Eigenvalues --- 0.11399 0.12316 0.12952 0.14758 0.15208 Eigenvalues --- 0.16748 0.16894 0.17324 0.23892 0.24295 Eigenvalues --- 0.24376 0.24449 0.25044 0.25139 0.25309 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25866 0.25987 0.27336 0.27380 0.27462 Eigenvalues --- 0.27490 0.30490 0.30857 0.33446 0.33631 Eigenvalues --- 0.34414 0.34533 0.36367 0.36947 0.41728 Eigenvalues --- 0.42235 0.48521 0.60760 0.65777 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 -0.38798 -0.34662 -0.27341 0.26283 0.22982 D12 D23 D24 D3 D28 1 -0.21399 -0.19826 -0.18528 -0.18004 0.16903 RFO step: Lambda0=4.341179112D-06 Lambda=-7.97392800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04304506 RMS(Int)= 0.00073477 Iteration 2 RMS(Cart)= 0.00130674 RMS(Int)= 0.00011424 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00011424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70803 -0.00138 0.00000 -0.00007 -0.00006 2.70797 R2 2.04203 0.00003 0.00000 -0.00025 -0.00025 2.04178 R3 2.83382 -0.00185 0.00000 -0.00612 -0.00612 2.82770 R4 2.65052 -0.00003 0.00000 0.00012 0.00028 2.65081 R5 2.05676 -0.00048 0.00000 -0.00509 -0.00509 2.05167 R6 2.82743 -0.00083 0.00000 0.00206 0.00210 2.82954 R7 2.63800 -0.00187 0.00000 -0.00247 -0.00247 2.63553 R8 2.82445 -0.00124 0.00000 -0.00529 -0.00518 2.81927 R9 2.80230 0.00015 0.00000 -0.00074 -0.00072 2.80158 R10 2.09661 -0.00012 0.00000 0.00028 0.00028 2.09689 R11 2.09513 0.00124 0.00000 0.00343 0.00343 2.09856 R12 2.90649 0.00141 0.00000 0.00434 0.00421 2.91070 R13 2.09018 0.00000 0.00000 -0.00218 -0.00218 2.08800 R14 2.09064 0.00014 0.00000 0.00107 0.00107 2.09171 R15 2.89879 0.00088 0.00000 0.00476 0.00465 2.90344 R16 2.08817 -0.00006 0.00000 -0.00087 -0.00087 2.08730 R17 2.09275 -0.00008 0.00000 -0.00063 -0.00063 2.09211 R18 2.90636 -0.00052 0.00000 -0.00075 -0.00082 2.90553 R19 2.09486 -0.00002 0.00000 -0.00107 -0.00107 2.09379 R20 2.09727 -0.00014 0.00000 -0.00019 -0.00019 2.09708 R21 2.08768 0.00001 0.00000 -0.00008 -0.00008 2.08759 R22 2.08705 0.00001 0.00000 0.00038 0.00038 2.08743 R23 2.95244 0.00009 0.00000 0.00033 0.00034 2.95278 R24 2.08385 0.00005 0.00000 0.00112 0.00112 2.08497 R25 2.09082 -0.00001 0.00000 -0.00090 -0.00090 2.08992 R26 2.92888 0.00011 0.00000 0.00082 0.00080 2.92968 R27 2.08952 0.00008 0.00000 0.00025 0.00025 2.08977 R28 2.08444 0.00001 0.00000 0.00027 0.00027 2.08471 R29 2.95908 0.00006 0.00000 0.00003 0.00001 2.95909 R30 2.08567 0.00009 0.00000 -0.00037 -0.00037 2.08530 R31 2.08054 0.00121 0.00000 0.00627 0.00627 2.08681 A1 2.10741 0.00010 0.00000 0.00660 0.00652 2.11392 A2 1.94825 0.00010 0.00000 0.00018 0.00008 1.94834 A3 2.03901 0.00028 0.00000 0.00672 0.00663 2.04564 A4 2.12708 0.00178 0.00000 0.02464 0.02439 2.15147 A5 2.12112 -0.00178 0.00000 -0.01813 -0.01822 2.10290 A6 2.00654 0.00023 0.00000 0.00257 0.00225 2.00879 A7 1.88783 0.00098 0.00000 -0.00084 -0.00125 1.88657 A8 2.13989 0.00256 0.00000 0.02410 0.02399 2.16388 A9 2.25086 -0.00356 0.00000 -0.02714 -0.02744 2.22342 A10 1.87891 -0.00029 0.00000 -0.00730 -0.00729 1.87162 A11 2.01357 0.00023 0.00000 0.00152 0.00151 2.01509 A12 2.33142 0.00000 0.00000 0.00343 0.00341 2.33483 A13 1.91825 -0.00044 0.00000 -0.00370 -0.00359 1.91466 A14 1.90368 -0.00033 0.00000 -0.00310 -0.00312 1.90055 A15 1.97330 0.00028 0.00000 0.00000 -0.00019 1.97311 A16 1.84240 0.00001 0.00000 0.00152 0.00150 1.84390 A17 1.91813 0.00010 0.00000 -0.00450 -0.00446 1.91366 A18 1.90337 0.00035 0.00000 0.01002 0.01007 1.91345 A19 1.90971 0.00008 0.00000 0.00642 0.00659 1.91630 A20 1.91619 -0.00008 0.00000 -0.00248 -0.00255 1.91364 A21 1.95110 0.00015 0.00000 -0.00706 -0.00729 1.94381 A22 1.85524 -0.00001 0.00000 0.00074 0.00072 1.85596 A23 1.91519 0.00026 0.00000 0.00537 0.00538 1.92057 A24 1.91396 -0.00041 0.00000 -0.00254 -0.00245 1.91151 A25 1.92356 0.00007 0.00000 0.00171 0.00168 1.92525 A26 1.91087 0.00028 0.00000 -0.00023 -0.00020 1.91067 A27 1.93955 -0.00038 0.00000 -0.00330 -0.00331 1.93624 A28 1.85501 -0.00002 0.00000 0.00154 0.00154 1.85655 A29 1.91815 -0.00001 0.00000 0.00098 0.00108 1.91923 A30 1.91481 0.00007 0.00000 -0.00049 -0.00058 1.91423 A31 1.95000 -0.00096 0.00000 -0.01194 -0.01195 1.93805 A32 1.91259 0.00020 0.00000 0.00853 0.00852 1.92111 A33 1.90842 0.00046 0.00000 0.00014 0.00012 1.90854 A34 1.91940 0.00047 0.00000 0.00529 0.00527 1.92467 A35 1.92113 0.00004 0.00000 -0.00100 -0.00099 1.92014 A36 1.84961 -0.00016 0.00000 -0.00032 -0.00032 1.84929 A37 1.97327 0.00000 0.00000 -0.00243 -0.00241 1.97086 A38 1.93867 0.00014 0.00000 0.00064 0.00064 1.93931 A39 1.83470 -0.00023 0.00000 0.00299 0.00295 1.83765 A40 1.86039 -0.00001 0.00000 0.00071 0.00070 1.86109 A41 1.91898 0.00028 0.00000 0.00211 0.00213 1.92111 A42 1.93940 -0.00017 0.00000 -0.00417 -0.00417 1.93524 A43 1.90935 0.00020 0.00000 -0.00316 -0.00312 1.90623 A44 1.88942 0.00012 0.00000 0.00169 0.00170 1.89113 A45 1.99762 -0.00048 0.00000 0.00450 0.00438 2.00200 A46 1.86285 -0.00010 0.00000 -0.00050 -0.00051 1.86234 A47 1.90777 -0.00002 0.00000 -0.00576 -0.00571 1.90206 A48 1.89199 0.00030 0.00000 0.00307 0.00308 1.89506 A49 1.89520 -0.00014 0.00000 -0.00250 -0.00248 1.89272 A50 1.90067 0.00012 0.00000 -0.00166 -0.00160 1.89906 A51 2.00710 -0.00002 0.00000 0.00592 0.00579 2.01289 A52 1.86507 0.00000 0.00000 -0.00003 -0.00005 1.86502 A53 1.88505 0.00002 0.00000 -0.00022 -0.00018 1.88487 A54 1.90563 0.00002 0.00000 -0.00188 -0.00184 1.90379 A55 1.84757 0.00002 0.00000 0.00157 0.00145 1.84902 A56 1.93199 0.00004 0.00000 0.00489 0.00491 1.93689 A57 1.98945 -0.00032 0.00000 -0.00715 -0.00711 1.98234 A58 1.93058 0.00005 0.00000 0.00144 0.00146 1.93204 A59 1.90977 0.00010 0.00000 -0.00250 -0.00248 1.90729 A60 1.85548 0.00013 0.00000 0.00176 0.00176 1.85723 D1 2.32317 -0.00010 0.00000 -0.01759 -0.01761 2.30555 D2 -1.13096 -0.00025 0.00000 -0.02283 -0.02284 -1.15381 D3 -1.46078 0.00072 0.00000 0.00483 0.00479 -1.45599 D4 1.36827 0.00057 0.00000 -0.00042 -0.00044 1.36784 D5 -0.72439 -0.00035 0.00000 -0.01827 -0.01826 -0.74265 D6 -2.81711 -0.00044 0.00000 -0.02361 -0.02360 -2.84071 D7 1.37550 -0.00040 0.00000 -0.02452 -0.02452 1.35098 D8 1.80218 0.00036 0.00000 0.00326 0.00326 1.80545 D9 -0.29054 0.00027 0.00000 -0.00208 -0.00207 -0.29261 D10 -2.38112 0.00031 0.00000 -0.00299 -0.00299 -2.38411 D11 -0.75398 0.00015 0.00000 0.00573 0.00547 -0.74851 D12 2.48223 0.00064 0.00000 0.04722 0.04773 2.52996 D13 2.65449 -0.00090 0.00000 -0.03639 -0.03706 2.61743 D14 -0.39248 -0.00042 0.00000 0.00510 0.00520 -0.38728 D15 2.22827 0.00029 0.00000 -0.04416 -0.04421 2.18406 D16 -2.04283 -0.00013 0.00000 -0.04612 -0.04614 -2.08897 D17 0.07792 0.00028 0.00000 -0.03556 -0.03564 0.04228 D18 -0.66370 -0.00095 0.00000 -0.08704 -0.08697 -0.75066 D19 1.34839 -0.00136 0.00000 -0.08900 -0.08890 1.25950 D20 -2.81404 -0.00096 0.00000 -0.07843 -0.07840 -2.89244 D21 -0.38373 -0.00026 0.00000 -0.00225 -0.00264 -0.38637 D22 -3.13172 -0.00011 0.00000 0.00555 0.00516 -3.12656 D23 2.65533 -0.00032 0.00000 -0.04340 -0.04301 2.61232 D24 -0.09266 -0.00018 0.00000 -0.03560 -0.03521 -0.12787 D25 -0.05039 0.00003 0.00000 0.01619 0.01609 -0.03430 D26 -2.18220 -0.00005 0.00000 0.01157 0.01158 -2.17063 D27 2.08072 -0.00024 0.00000 0.00708 0.00708 2.08780 D28 -3.07627 0.00026 0.00000 0.06449 0.06437 -3.01190 D29 1.07510 0.00017 0.00000 0.05987 0.05986 1.13496 D30 -0.94516 -0.00001 0.00000 0.05538 0.05536 -0.88980 D31 1.43704 0.00016 0.00000 0.00951 0.00951 1.44655 D32 -2.75557 0.00024 0.00000 0.00920 0.00922 -2.74635 D33 -0.65638 -0.00003 0.00000 0.00635 0.00635 -0.65003 D34 -2.12095 -0.00009 0.00000 -0.00014 -0.00016 -2.12110 D35 -0.03037 0.00000 0.00000 -0.00045 -0.00045 -0.03082 D36 2.06882 -0.00028 0.00000 -0.00330 -0.00332 2.06550 D37 2.75786 -0.00001 0.00000 0.04419 0.04427 2.80213 D38 -1.49551 -0.00002 0.00000 0.04736 0.04747 -1.44804 D39 0.63263 -0.00049 0.00000 0.03765 0.03779 0.67042 D40 0.60745 0.00028 0.00000 0.05234 0.05235 0.65980 D41 2.63726 0.00027 0.00000 0.05552 0.05556 2.69282 D42 -1.51778 -0.00020 0.00000 0.04581 0.04587 -1.47191 D43 -1.40440 0.00001 0.00000 0.04736 0.04736 -1.35704 D44 0.62541 0.00000 0.00000 0.05054 0.05056 0.67597 D45 2.75356 -0.00047 0.00000 0.04083 0.04088 2.79443 D46 3.08651 0.00022 0.00000 -0.02303 -0.02294 3.06356 D47 1.05205 0.00004 0.00000 -0.02576 -0.02568 1.02638 D48 -1.06591 0.00001 0.00000 -0.02285 -0.02267 -1.08857 D49 0.96444 -0.00017 0.00000 -0.03015 -0.03011 0.93432 D50 -1.07001 -0.00034 0.00000 -0.03288 -0.03285 -1.10286 D51 3.09521 -0.00038 0.00000 -0.02997 -0.02984 3.06537 D52 -1.06725 -0.00007 0.00000 -0.03268 -0.03267 -1.09992 D53 -3.10170 -0.00024 0.00000 -0.03541 -0.03540 -3.13710 D54 1.06353 -0.00028 0.00000 -0.03250 -0.03239 1.03113 D55 0.75745 0.00014 0.00000 -0.00601 -0.00594 0.75150 D56 2.88535 0.00008 0.00000 0.00043 0.00042 2.88577 D57 -1.36635 0.00018 0.00000 0.00257 0.00255 -1.36380 D58 2.89136 -0.00002 0.00000 -0.00539 -0.00530 2.88606 D59 -1.26393 -0.00009 0.00000 0.00105 0.00106 -1.26287 D60 0.76756 0.00002 0.00000 0.00319 0.00319 0.77075 D61 -1.35820 -0.00001 0.00000 -0.00324 -0.00315 -1.36135 D62 0.76970 -0.00007 0.00000 0.00321 0.00321 0.77291 D63 2.80119 0.00003 0.00000 0.00534 0.00534 2.80653 D64 -2.57003 0.00020 0.00000 0.01323 0.01325 -2.55678 D65 1.68946 0.00014 0.00000 0.01459 0.01460 1.70406 D66 -0.42259 -0.00002 0.00000 0.00647 0.00649 -0.41610 D67 1.58408 0.00019 0.00000 0.01320 0.01321 1.59729 D68 -0.43962 0.00013 0.00000 0.01456 0.01456 -0.42506 D69 -2.55166 -0.00003 0.00000 0.00643 0.00644 -2.54522 D70 -0.47133 0.00013 0.00000 0.01356 0.01356 -0.45777 D71 -2.49503 0.00008 0.00000 0.01492 0.01491 -2.48012 D72 1.67611 -0.00009 0.00000 0.00679 0.00679 1.68291 D73 -1.16429 -0.00001 0.00000 -0.02814 -0.02812 -1.19241 D74 3.09409 0.00000 0.00000 -0.02585 -0.02585 3.06823 D75 0.94942 -0.00010 0.00000 -0.02630 -0.02630 0.92312 D76 0.98401 -0.00011 0.00000 -0.03351 -0.03350 0.95051 D77 -1.04080 -0.00010 0.00000 -0.03122 -0.03123 -1.07203 D78 3.09771 -0.00020 0.00000 -0.03167 -0.03168 3.06604 D79 3.00827 -0.00007 0.00000 -0.03552 -0.03550 2.97277 D80 0.98346 -0.00006 0.00000 -0.03323 -0.03323 0.95022 D81 -1.16121 -0.00016 0.00000 -0.03368 -0.03368 -1.19490 D82 -0.32165 0.00000 0.00000 0.02862 0.02866 -0.29300 D83 1.77200 0.00008 0.00000 0.03622 0.03623 1.80822 D84 -2.47274 0.00032 0.00000 0.03771 0.03773 -2.43500 D85 1.79758 -0.00018 0.00000 0.02918 0.02919 1.82677 D86 -2.39196 -0.00010 0.00000 0.03678 0.03676 -2.35519 D87 -0.35351 0.00014 0.00000 0.03827 0.03827 -0.31524 D88 -2.46366 -0.00016 0.00000 0.02804 0.02806 -2.43560 D89 -0.37001 -0.00008 0.00000 0.03563 0.03564 -0.33438 D90 1.66844 0.00016 0.00000 0.03712 0.03714 1.70558 Item Value Threshold Converged? Maximum Force 0.003561 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.245101 0.001800 NO RMS Displacement 0.043758 0.001200 NO Predicted change in Energy=-4.360771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264094 -0.703912 -1.076180 2 6 0 -1.046030 -0.808355 -0.990932 3 6 0 -0.619948 0.426870 -0.480669 4 6 0 0.720975 0.597937 -0.823810 5 1 0 1.850924 -0.902125 -1.961470 6 1 0 -0.790005 -1.162476 -1.984808 7 6 0 -2.118321 -1.588444 -0.295487 8 1 0 -2.937986 -1.815190 -1.008234 9 1 0 -1.705933 -2.573285 0.009886 10 6 0 -2.689728 -0.862091 0.936728 11 1 0 -3.675943 -1.286670 1.197426 12 1 0 -2.033670 -1.039167 1.810470 13 6 0 -2.816157 0.648703 0.687433 14 1 0 -3.300708 1.140309 1.549737 15 1 0 -3.476184 0.825054 -0.183735 16 6 0 -1.438259 1.280190 0.429256 17 1 0 -1.555279 2.293663 -0.002957 18 1 0 -0.897910 1.418216 1.388662 19 6 0 1.717361 1.665214 -0.566824 20 1 0 2.134123 2.097117 -1.494266 21 1 0 1.267847 2.501762 -0.002633 22 6 0 2.850810 0.979828 0.262082 23 1 0 3.274215 1.710610 0.972008 24 1 0 3.666836 0.698976 -0.429528 25 6 0 2.408483 -0.284101 1.043318 26 1 0 1.721441 0.027056 1.852067 27 1 0 3.293117 -0.729828 1.528870 28 6 0 1.686125 -1.380478 0.190004 29 1 0 2.367386 -2.222715 -0.020274 30 1 0 0.843968 -1.797653 0.769835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314055 0.000000 3 C 2.276602 1.402746 0.000000 4 C 1.432997 2.264486 1.394663 0.000000 5 H 1.080461 3.056646 3.172414 2.195733 0.000000 6 H 2.292424 1.085698 2.194852 2.594231 2.653834 7 C 3.582263 1.497327 2.518115 3.622291 4.359064 8 H 4.347071 2.143248 3.267791 4.386934 4.967495 9 H 3.673575 2.133562 3.228148 4.079410 4.396619 10 C 4.439542 2.533871 2.820359 4.106589 5.386899 11 H 5.469265 3.454582 3.884756 5.193268 6.377520 12 H 4.395497 2.979356 3.065484 4.148206 5.416308 13 C 4.646327 2.841351 2.497401 3.846783 5.586001 14 H 5.579786 3.916103 3.437735 4.701258 6.560444 15 H 5.060082 3.037308 2.899104 4.251755 5.875506 16 C 3.675012 2.555934 1.491896 2.588037 4.614846 17 H 4.252779 3.295140 2.141955 2.954762 5.064687 18 H 3.905527 3.262212 2.134111 2.861587 4.915635 19 C 2.465290 3.732927 2.646494 1.482534 2.924741 20 H 2.962686 4.336875 3.376686 2.166572 3.048595 21 H 3.380661 4.157841 2.845605 2.144283 3.970324 22 C 2.672750 4.466879 3.592158 2.420991 3.079887 23 H 3.750411 5.372414 4.350030 3.313915 4.178209 24 H 2.856471 4.979793 4.295716 2.973847 2.864945 25 C 2.445023 4.043103 3.464016 2.666804 3.117944 26 H 3.052558 4.054559 3.329205 2.913272 3.927239 27 H 3.302104 5.018343 4.548436 3.730144 3.780487 28 C 1.496354 3.030941 3.005708 2.423522 2.210164 29 H 2.153823 3.820210 4.019506 3.363394 2.403941 30 H 2.186446 2.766063 2.941991 2.879876 3.045646 6 7 8 9 10 6 H 0.000000 7 C 2.190817 0.000000 8 H 2.448173 1.109628 0.000000 9 H 2.609235 1.110508 1.768964 0.000000 10 C 3.497792 1.540276 2.180117 2.180614 0.000000 11 H 4.297752 2.178542 2.385131 2.635635 1.104921 12 H 3.995753 2.178055 3.060244 2.388103 1.106885 13 C 3.811369 2.541246 2.993476 3.474605 1.536434 14 H 4.909120 3.499855 3.925527 4.324955 2.181440 15 H 3.796011 2.771508 2.817862 3.836664 2.172650 16 C 3.494933 3.035918 3.727859 3.885459 2.532404 17 H 4.056880 3.933617 4.450296 4.869296 3.482637 18 H 4.248755 3.655922 4.512420 4.299536 2.935073 19 C 4.036508 5.037100 5.829264 5.478724 5.298148 20 H 4.406371 5.753582 6.424068 6.230662 6.159235 21 H 4.646549 5.318053 6.110347 5.882145 5.278287 22 C 4.784717 5.621313 6.552555 5.783781 5.877531 23 H 5.789237 6.447460 7.412426 6.639225 6.495279 24 H 5.074183 6.222403 7.090811 6.306142 6.686516 25 C 4.491260 4.897516 5.927717 4.820453 5.131978 26 H 4.737505 4.686746 5.769354 4.679988 4.592041 27 H 5.404165 5.774873 6.814804 5.540410 6.013532 28 C 3.302810 3.840932 4.796577 3.600178 4.469274 29 H 3.866862 4.538679 5.411942 4.088488 5.323679 30 H 3.265176 3.154970 4.179117 2.771484 3.659254 11 12 13 14 15 11 H 0.000000 12 H 1.770351 0.000000 13 C 2.178300 2.173109 0.000000 14 H 2.480957 2.534459 1.104551 0.000000 15 H 2.531183 3.087559 1.107099 1.770621 0.000000 16 C 3.490857 2.764360 1.537542 2.178018 2.176245 17 H 4.330925 3.824281 2.184570 2.605303 2.424740 18 H 3.882067 2.739818 2.182555 2.424173 3.077623 19 C 6.396400 5.199561 4.812406 5.471414 5.274991 20 H 7.242381 6.174791 5.600267 6.302287 5.900099 21 H 6.342982 5.169675 4.537523 5.013493 5.034876 22 C 6.972115 5.507448 5.692547 6.286890 6.344569 23 H 7.572265 6.036384 6.188801 6.624849 6.905637 24 H 7.778572 6.366671 6.578703 7.256648 7.148360 25 C 6.168399 4.570708 5.319177 5.905952 6.112707 26 H 5.593405 3.903769 4.725739 5.152933 5.638846 27 H 6.999123 5.343187 6.319145 6.853932 7.153608 28 C 5.456690 4.071765 4.963421 5.750803 5.626143 29 H 6.235447 4.911385 5.967831 6.775113 6.592642 30 H 4.568757 3.152621 4.403177 5.139865 5.143112 16 17 18 19 20 16 C 0.000000 17 H 1.107984 0.000000 18 H 1.109725 1.770633 0.000000 19 C 3.331420 3.379803 3.274840 0.000000 20 H 4.138746 3.984259 4.238561 1.104708 0.000000 21 H 3.000297 2.830786 2.792898 1.104620 1.771761 22 C 4.302822 4.605435 3.938816 1.562544 2.201530 23 H 4.763114 4.961302 4.203061 2.189487 2.744394 24 H 5.209349 5.476813 4.965887 2.180119 2.331882 25 C 4.197798 4.842620 3.734888 2.621075 3.490673 26 H 3.684894 4.394942 3.001845 2.921405 3.956438 27 H 5.256924 5.915652 4.711524 3.551220 4.298166 28 C 4.110738 4.903391 3.993333 3.138472 3.889875 29 H 5.191855 5.982079 5.089562 3.979603 4.570340 30 H 3.846774 4.805461 3.709299 3.813256 4.686137 21 22 23 24 25 21 H 0.000000 22 C 2.211816 0.000000 23 H 2.366718 1.103317 0.000000 24 H 3.031077 1.105939 1.772529 0.000000 25 C 3.186863 1.550322 2.175649 2.172364 0.000000 26 H 3.125673 2.170553 2.453562 3.072738 1.105858 27 H 4.109793 2.173318 2.503236 2.452849 1.103182 28 C 3.909457 2.633008 3.562076 2.937885 1.565882 29 H 4.850771 3.251108 4.156682 3.223715 2.211592 30 H 4.388775 3.464047 4.272573 3.954771 2.193932 26 27 28 29 30 26 H 0.000000 27 H 1.774118 0.000000 28 C 2.178267 2.190509 0.000000 29 H 2.997395 2.342122 1.103493 0.000000 30 H 2.295810 2.777537 1.104294 1.767980 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.215948 -0.985207 -0.892493 2 6 0 -1.085154 -0.755182 -0.975347 3 6 0 -0.513379 0.459877 -0.569886 4 6 0 0.856502 0.400323 -0.824766 5 1 0 1.819965 -1.366407 -1.703201 6 1 0 -0.824087 -1.256261 -1.902441 7 6 0 -2.301183 -1.290379 -0.284819 8 1 0 -3.100350 -1.482845 -1.030181 9 1 0 -2.058010 -2.280231 0.155962 10 6 0 -2.833191 -0.351191 0.813971 11 1 0 -3.885295 -0.600139 1.041906 12 1 0 -2.264930 -0.513916 1.749810 13 6 0 -2.719886 1.122424 0.394151 14 1 0 -3.178243 1.775081 1.158338 15 1 0 -3.292328 1.285294 -0.539365 16 6 0 -1.250747 1.520386 0.176680 17 1 0 -1.190384 2.482180 -0.370070 18 1 0 -0.755439 1.693716 1.154492 19 6 0 1.981923 1.340750 -0.608132 20 1 0 2.513595 1.597836 -1.541733 21 1 0 1.627221 2.292501 -0.173918 22 6 0 2.949184 0.606314 0.375004 23 1 0 3.431716 1.349339 1.032564 24 1 0 3.755459 0.134687 -0.217103 25 6 0 2.278420 -0.482448 1.251458 26 1 0 1.596807 0.014768 1.966371 27 1 0 3.056346 -0.986985 1.849190 28 6 0 1.455564 -1.560057 0.468097 29 1 0 2.016632 -2.508049 0.403196 30 1 0 0.527313 -1.784226 1.022682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7443312 0.6630902 0.5914747 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3062529238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000194 -0.000840 0.003272 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.904469572983E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0021 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 0.000037957 -0.000146446 -0.000403202 2 6 -0.001227721 0.000216112 0.000399679 3 6 0.002134692 -0.000336198 -0.000366031 4 6 -0.000219013 0.000301911 0.000116638 5 1 -0.000017414 0.000005869 0.000013188 6 1 0.000612625 -0.000008649 0.000167958 7 6 0.000116320 0.000021785 0.000326646 8 1 0.000016037 0.000174218 -0.000074186 9 1 -0.000237527 -0.000026568 -0.000014709 10 6 0.000201436 0.000020427 -0.000516044 11 1 0.000101534 -0.000069576 0.000076061 12 1 0.000082080 0.000111226 -0.000157023 13 6 -0.000403539 -0.000130268 0.000319468 14 1 -0.000100101 -0.000156585 0.000049938 15 1 -0.000016277 0.000122034 -0.000008342 16 6 -0.000911956 -0.000078174 0.000393182 17 1 0.000053236 -0.000106133 -0.000189394 18 1 -0.000025680 0.000162948 0.000063358 19 6 0.000023418 -0.000076498 -0.000119849 20 1 0.000027720 -0.000043864 -0.000022151 21 1 0.000024827 0.000051944 -0.000084039 22 6 -0.000046093 -0.000003090 -0.000070840 23 1 -0.000040243 -0.000002948 0.000048819 24 1 0.000050199 0.000074877 0.000013738 25 6 0.000079864 -0.000016249 -0.000054351 26 1 -0.000017646 0.000033419 -0.000020938 27 1 -0.000024060 -0.000018527 0.000033719 28 6 -0.000328565 -0.000098866 0.000106882 29 1 0.000000779 0.000016993 -0.000050814 30 1 0.000053113 0.000004878 0.000022641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134692 RMS 0.000324149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152385 RMS 0.000178777 Search for a saddle point. Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10580 -0.00004 0.00097 0.00235 0.00281 Eigenvalues --- 0.00882 0.01042 0.01402 0.01415 0.02071 Eigenvalues --- 0.02563 0.02762 0.03068 0.03070 0.03146 Eigenvalues --- 0.03159 0.03210 0.03319 0.03372 0.03382 Eigenvalues --- 0.03460 0.03652 0.04065 0.04095 0.04608 Eigenvalues --- 0.04718 0.05471 0.05746 0.06107 0.06575 Eigenvalues --- 0.06658 0.06686 0.06801 0.07020 0.07114 Eigenvalues --- 0.07159 0.07253 0.07395 0.07727 0.08534 Eigenvalues --- 0.08648 0.09295 0.09542 0.09578 0.09665 Eigenvalues --- 0.11397 0.12371 0.12970 0.14821 0.15172 Eigenvalues --- 0.16743 0.16864 0.17580 0.23894 0.24300 Eigenvalues --- 0.24393 0.24448 0.25048 0.25140 0.25309 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25873 0.25993 0.27332 0.27378 0.27463 Eigenvalues --- 0.27487 0.30494 0.30852 0.33460 0.33638 Eigenvalues --- 0.34416 0.34532 0.36387 0.36945 0.41733 Eigenvalues --- 0.42242 0.48536 0.60780 0.65805 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.39088 0.34825 0.26741 -0.26597 -0.23779 D12 D23 D24 D3 D28 1 0.21600 0.19827 0.18434 0.17953 -0.16952 RFO step: Lambda0=2.868765165D-07 Lambda=-4.05748848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09859786 RMS(Int)= 0.00439969 Iteration 2 RMS(Cart)= 0.00602566 RMS(Int)= 0.00078421 Iteration 3 RMS(Cart)= 0.00001694 RMS(Int)= 0.00078410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70797 0.00009 0.00000 0.00412 0.00425 2.71222 R2 2.04178 -0.00002 0.00000 -0.00123 -0.00123 2.04054 R3 2.82770 -0.00004 0.00000 -0.00306 -0.00313 2.82457 R4 2.65081 -0.00015 0.00000 0.00334 0.00353 2.65434 R5 2.05167 -0.00001 0.00000 0.00119 0.00119 2.05286 R6 2.82954 -0.00013 0.00000 -0.00478 -0.00470 2.82484 R7 2.63553 -0.00025 0.00000 -0.00477 -0.00477 2.63076 R8 2.81927 0.00097 0.00000 0.01463 0.01456 2.83384 R9 2.80158 -0.00010 0.00000 -0.00508 -0.00477 2.79682 R10 2.09689 0.00000 0.00000 0.00251 0.00251 2.09941 R11 2.09856 -0.00007 0.00000 -0.00389 -0.00389 2.09466 R12 2.91070 -0.00049 0.00000 -0.00859 -0.00876 2.90194 R13 2.08800 -0.00005 0.00000 -0.00198 -0.00198 2.08601 R14 2.09171 -0.00009 0.00000 0.00064 0.00064 2.09235 R15 2.90344 -0.00026 0.00000 -0.00377 -0.00357 2.89987 R16 2.08730 0.00001 0.00000 -0.00029 -0.00029 2.08701 R17 2.09211 0.00004 0.00000 0.00042 0.00042 2.09254 R18 2.90553 0.00028 0.00000 0.00496 0.00474 2.91027 R19 2.09379 -0.00003 0.00000 0.00081 0.00081 2.09460 R20 2.09708 0.00006 0.00000 -0.00073 -0.00073 2.09635 R21 2.08759 0.00001 0.00000 0.00116 0.00116 2.08876 R22 2.08743 -0.00001 0.00000 0.00047 0.00047 2.08790 R23 2.95278 -0.00003 0.00000 -0.00142 -0.00129 2.95149 R24 2.08497 0.00001 0.00000 0.00215 0.00215 2.08712 R25 2.08992 0.00001 0.00000 -0.00008 -0.00008 2.08985 R26 2.92968 0.00009 0.00000 0.00131 0.00114 2.93082 R27 2.08977 0.00001 0.00000 -0.00112 -0.00112 2.08865 R28 2.08471 0.00000 0.00000 0.00168 0.00168 2.08639 R29 2.95909 0.00007 0.00000 0.00206 0.00174 2.96083 R30 2.08530 0.00000 0.00000 -0.00154 -0.00154 2.08376 R31 2.08681 -0.00003 0.00000 0.00132 0.00132 2.08814 A1 2.11392 0.00005 0.00000 0.00425 0.00462 2.11854 A2 1.94834 -0.00014 0.00000 -0.01174 -0.01268 1.93565 A3 2.04564 0.00010 0.00000 0.00620 0.00652 2.05216 A4 2.15147 -0.00054 0.00000 -0.01672 -0.01518 2.13628 A5 2.10290 0.00049 0.00000 0.01062 0.00750 2.11040 A6 2.00879 0.00010 0.00000 0.01065 0.01188 2.02067 A7 1.88657 -0.00033 0.00000 -0.00357 -0.00215 1.88442 A8 2.16388 -0.00081 0.00000 -0.01933 -0.02210 2.14177 A9 2.22342 0.00115 0.00000 0.02460 0.02582 2.24924 A10 1.87162 -0.00055 0.00000 -0.01314 -0.01317 1.85844 A11 2.01509 0.00016 0.00000 0.00034 0.00014 2.01522 A12 2.33483 0.00044 0.00000 0.01923 0.01924 2.35407 A13 1.91466 -0.00001 0.00000 -0.00965 -0.00872 1.90593 A14 1.90055 0.00003 0.00000 0.02006 0.02121 1.92176 A15 1.97311 0.00005 0.00000 -0.01847 -0.02185 1.95127 A16 1.84390 0.00001 0.00000 0.00101 0.00058 1.84448 A17 1.91366 -0.00004 0.00000 0.00437 0.00461 1.91827 A18 1.91345 -0.00003 0.00000 0.00412 0.00565 1.91910 A19 1.91630 -0.00003 0.00000 0.00735 0.00874 1.92503 A20 1.91364 -0.00006 0.00000 -0.00436 -0.00379 1.90986 A21 1.94381 0.00011 0.00000 -0.00926 -0.01267 1.93114 A22 1.85596 0.00003 0.00000 0.00379 0.00328 1.85924 A23 1.92057 -0.00008 0.00000 0.00805 0.00915 1.92972 A24 1.91151 0.00003 0.00000 -0.00503 -0.00416 1.90735 A25 1.92525 0.00000 0.00000 -0.00225 -0.00117 1.92408 A26 1.91067 0.00002 0.00000 0.00251 0.00316 1.91383 A27 1.93624 -0.00011 0.00000 0.00233 -0.00057 1.93567 A28 1.85655 -0.00003 0.00000 -0.00304 -0.00350 1.85306 A29 1.91923 0.00015 0.00000 0.00301 0.00421 1.92344 A30 1.91423 -0.00002 0.00000 -0.00278 -0.00225 1.91198 A31 1.93805 0.00028 0.00000 0.02717 0.02356 1.96161 A32 1.92111 -0.00015 0.00000 -0.01973 -0.01836 1.90275 A33 1.90854 -0.00008 0.00000 -0.00105 -0.00027 1.90827 A34 1.92467 -0.00005 0.00000 -0.00549 -0.00421 1.92046 A35 1.92014 -0.00005 0.00000 -0.00264 -0.00191 1.91822 A36 1.84929 0.00004 0.00000 0.00030 -0.00023 1.84905 A37 1.97086 0.00004 0.00000 -0.00191 -0.00169 1.96917 A38 1.93931 0.00003 0.00000 0.00051 0.00054 1.93985 A39 1.83765 -0.00011 0.00000 0.00445 0.00402 1.84168 A40 1.86109 -0.00003 0.00000 -0.00225 -0.00231 1.85878 A41 1.92111 0.00006 0.00000 -0.00168 -0.00164 1.91947 A42 1.93524 0.00001 0.00000 0.00093 0.00114 1.93637 A43 1.90623 0.00000 0.00000 -0.00646 -0.00608 1.90015 A44 1.89113 0.00003 0.00000 -0.00011 -0.00004 1.89109 A45 2.00200 -0.00006 0.00000 0.01681 0.01601 2.01801 A46 1.86234 -0.00002 0.00000 -0.00194 -0.00207 1.86027 A47 1.90206 0.00000 0.00000 -0.00869 -0.00835 1.89371 A48 1.89506 0.00005 0.00000 -0.00071 -0.00062 1.89444 A49 1.89272 -0.00008 0.00000 0.00056 0.00097 1.89370 A50 1.89906 0.00001 0.00000 -0.00959 -0.00908 1.88998 A51 2.01289 0.00011 0.00000 0.01573 0.01411 2.02700 A52 1.86502 0.00002 0.00000 -0.00077 -0.00101 1.86401 A53 1.88487 -0.00002 0.00000 -0.00021 0.00010 1.88498 A54 1.90379 -0.00005 0.00000 -0.00664 -0.00601 1.89778 A55 1.84902 -0.00008 0.00000 -0.00137 -0.00302 1.84600 A56 1.93689 -0.00003 0.00000 0.00973 0.01021 1.94711 A57 1.98234 0.00008 0.00000 -0.00627 -0.00582 1.97652 A58 1.93204 0.00004 0.00000 0.00346 0.00400 1.93605 A59 1.90729 0.00000 0.00000 -0.00478 -0.00442 1.90287 A60 1.85723 -0.00001 0.00000 -0.00074 -0.00095 1.85628 D1 2.30555 -0.00007 0.00000 -0.00094 -0.00076 2.30479 D2 -1.15381 0.00014 0.00000 0.01903 0.01888 -1.13492 D3 -1.45599 -0.00002 0.00000 -0.00123 -0.00139 -1.45738 D4 1.36784 0.00019 0.00000 0.01874 0.01825 1.38609 D5 -0.74265 -0.00002 0.00000 -0.07788 -0.07756 -0.82021 D6 -2.84071 0.00000 0.00000 -0.08661 -0.08624 -2.92695 D7 1.35098 -0.00003 0.00000 -0.08835 -0.08833 1.26264 D8 1.80545 0.00001 0.00000 -0.07858 -0.07855 1.72690 D9 -0.29261 0.00003 0.00000 -0.08730 -0.08722 -0.37984 D10 -2.38411 0.00000 0.00000 -0.08904 -0.08932 -2.47343 D11 -0.74851 0.00047 0.00000 0.02020 0.02064 -0.72788 D12 2.52996 0.00028 0.00000 0.00553 0.00640 2.53636 D13 2.61743 0.00016 0.00000 -0.00639 -0.00533 2.61210 D14 -0.38728 -0.00002 0.00000 -0.02106 -0.01957 -0.40685 D15 2.18406 0.00010 0.00000 -0.13869 -0.13870 2.04535 D16 -2.08897 0.00012 0.00000 -0.13160 -0.13103 -2.22000 D17 0.04228 0.00013 0.00000 -0.12434 -0.12356 -0.08127 D18 -0.75066 -0.00010 0.00000 -0.15980 -0.15971 -0.91038 D19 1.25950 -0.00008 0.00000 -0.15270 -0.15204 1.10746 D20 -2.89244 -0.00006 0.00000 -0.14544 -0.14457 -3.03701 D21 -0.38637 0.00018 0.00000 -0.02325 -0.02313 -0.40950 D22 -3.12656 0.00005 0.00000 -0.04126 -0.04095 3.11568 D23 2.61232 0.00016 0.00000 -0.01250 -0.01282 2.59950 D24 -0.12787 0.00004 0.00000 -0.03052 -0.03064 -0.15851 D25 -0.03430 -0.00001 0.00000 0.14450 0.14461 0.11031 D26 -2.17063 -0.00002 0.00000 0.14663 0.14689 -2.02373 D27 2.08780 0.00006 0.00000 0.15811 0.15761 2.24541 D28 -3.01190 -0.00006 0.00000 0.13017 0.13065 -2.88125 D29 1.13496 -0.00008 0.00000 0.13231 0.13293 1.26789 D30 -0.88980 0.00000 0.00000 0.14378 0.14365 -0.74615 D31 1.44655 -0.00008 0.00000 0.01504 0.01509 1.46164 D32 -2.74635 -0.00007 0.00000 0.01120 0.01134 -2.73501 D33 -0.65003 -0.00010 0.00000 0.01529 0.01545 -0.63458 D34 -2.12110 -0.00006 0.00000 0.03239 0.03238 -2.08872 D35 -0.03082 -0.00005 0.00000 0.02854 0.02864 -0.00218 D36 2.06550 -0.00008 0.00000 0.03263 0.03274 2.09824 D37 2.80213 0.00009 0.00000 0.15212 0.15164 2.95377 D38 -1.44804 0.00008 0.00000 0.15843 0.15847 -1.28957 D39 0.67042 0.00014 0.00000 0.14308 0.14262 0.81304 D40 0.65980 0.00011 0.00000 0.17426 0.17445 0.83426 D41 2.69282 0.00009 0.00000 0.18057 0.18128 2.87410 D42 -1.47191 0.00016 0.00000 0.16522 0.16543 -1.30648 D43 -1.35704 0.00014 0.00000 0.16824 0.16787 -1.18917 D44 0.67597 0.00012 0.00000 0.17455 0.17470 0.85067 D45 2.79443 0.00019 0.00000 0.15920 0.15885 2.95328 D46 3.06356 -0.00008 0.00000 -0.01909 -0.01852 3.04505 D47 1.02638 -0.00005 0.00000 -0.01557 -0.01545 1.01093 D48 -1.08857 0.00003 0.00000 -0.01525 -0.01437 -1.10294 D49 0.93432 -0.00006 0.00000 -0.02772 -0.02728 0.90705 D50 -1.10286 -0.00002 0.00000 -0.02419 -0.02422 -1.12708 D51 3.06537 0.00005 0.00000 -0.02387 -0.02313 3.04224 D52 -1.09992 -0.00007 0.00000 -0.03403 -0.03412 -1.13403 D53 -3.13710 -0.00004 0.00000 -0.03051 -0.03106 3.11503 D54 1.03113 0.00004 0.00000 -0.03019 -0.02997 1.00116 D55 0.75150 -0.00010 0.00000 -0.12450 -0.12523 0.62628 D56 2.88577 -0.00014 0.00000 -0.13484 -0.13550 2.75027 D57 -1.36380 -0.00016 0.00000 -0.13930 -0.13939 -1.50318 D58 2.88606 -0.00008 0.00000 -0.12373 -0.12421 2.76185 D59 -1.26287 -0.00011 0.00000 -0.13407 -0.13448 -1.39735 D60 0.77075 -0.00013 0.00000 -0.13853 -0.13837 0.63238 D61 -1.36135 -0.00004 0.00000 -0.12730 -0.12732 -1.48867 D62 0.77291 -0.00008 0.00000 -0.13764 -0.13759 0.63531 D63 2.80653 -0.00010 0.00000 -0.14210 -0.14148 2.66505 D64 -2.55678 0.00005 0.00000 0.01656 0.01666 -2.54011 D65 1.70406 0.00005 0.00000 0.02239 0.02239 1.72645 D66 -0.41610 0.00001 0.00000 0.01212 0.01233 -0.40378 D67 1.59729 0.00004 0.00000 0.01709 0.01718 1.61447 D68 -0.42506 0.00004 0.00000 0.02293 0.02291 -0.40215 D69 -2.54522 0.00000 0.00000 0.01266 0.01284 -2.53238 D70 -0.45777 0.00003 0.00000 0.02034 0.02036 -0.43741 D71 -2.48012 0.00003 0.00000 0.02618 0.02608 -2.45403 D72 1.68291 -0.00001 0.00000 0.01591 0.01602 1.69893 D73 -1.19241 0.00003 0.00000 -0.08982 -0.08985 -1.28226 D74 3.06823 0.00005 0.00000 -0.08407 -0.08435 2.98389 D75 0.92312 0.00002 0.00000 -0.07901 -0.07927 0.84385 D76 0.95051 -0.00001 0.00000 -0.09308 -0.09302 0.85749 D77 -1.07203 0.00000 0.00000 -0.08734 -0.08751 -1.15955 D78 3.06604 -0.00002 0.00000 -0.08228 -0.08244 2.98360 D79 2.97277 0.00000 0.00000 -0.10047 -0.10028 2.87248 D80 0.95022 0.00001 0.00000 -0.09472 -0.09478 0.85545 D81 -1.19490 -0.00001 0.00000 -0.08967 -0.08970 -1.28459 D82 -0.29300 0.00008 0.00000 0.10507 0.10508 -0.18792 D83 1.80822 0.00001 0.00000 0.11786 0.11778 1.92600 D84 -2.43500 0.00003 0.00000 0.11611 0.11629 -2.31872 D85 1.82677 0.00004 0.00000 0.11619 0.11603 1.94280 D86 -2.35519 -0.00003 0.00000 0.12898 0.12873 -2.22646 D87 -0.31524 -0.00001 0.00000 0.12723 0.12724 -0.18800 D88 -2.43560 0.00002 0.00000 0.11167 0.11174 -2.32386 D89 -0.33438 -0.00005 0.00000 0.12446 0.12444 -0.20994 D90 1.70558 -0.00003 0.00000 0.12271 0.12295 1.82853 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.380394 0.001800 NO RMS Displacement 0.098157 0.001200 NO Predicted change in Energy=-3.777412D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248815 -0.717696 -1.024248 2 6 0 -1.050405 -0.779627 -1.037286 3 6 0 -0.622935 0.449035 -0.507566 4 6 0 0.726501 0.602407 -0.813421 5 1 0 1.855370 -0.951372 -1.886496 6 1 0 -0.747264 -1.126357 -2.021152 7 6 0 -2.143630 -1.560104 -0.381343 8 1 0 -3.002656 -1.644501 -1.080759 9 1 0 -1.808692 -2.599527 -0.191410 10 6 0 -2.600638 -0.908470 0.931937 11 1 0 -3.526405 -1.387540 1.295225 12 1 0 -1.832864 -1.074701 1.712215 13 6 0 -2.812561 0.599537 0.742628 14 1 0 -3.234957 1.044291 1.661035 15 1 0 -3.559667 0.773285 -0.056000 16 6 0 -1.490838 1.298037 0.372630 17 1 0 -1.699417 2.257004 -0.142598 18 1 0 -0.932476 1.562335 1.294048 19 6 0 1.737912 1.656445 -0.575756 20 1 0 2.160111 2.064533 -1.512212 21 1 0 1.301332 2.511821 -0.029441 22 6 0 2.863827 0.973513 0.264080 23 1 0 3.281838 1.713330 0.969601 24 1 0 3.685367 0.690415 -0.419982 25 6 0 2.434304 -0.282867 1.065570 26 1 0 1.825494 0.042891 1.928615 27 1 0 3.341876 -0.758558 1.476672 28 6 0 1.615950 -1.359723 0.274650 29 1 0 2.213461 -2.273548 0.120380 30 1 0 0.738889 -1.659270 0.876357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300091 0.000000 3 C 2.265319 1.404615 0.000000 4 C 1.435247 2.262195 1.392138 0.000000 5 H 1.079808 3.032191 3.163002 2.200015 0.000000 6 H 2.268293 1.086328 2.188209 2.572785 2.611983 7 C 3.554105 1.494840 2.522912 3.619503 4.316022 8 H 4.351685 2.135692 3.220949 4.361958 4.972933 9 H 3.685547 2.145354 3.286290 4.131160 4.360629 10 C 4.322192 2.509514 2.797552 4.049553 5.272705 11 H 5.350829 3.455538 3.879846 5.147183 6.267144 12 H 4.136717 2.873859 2.951801 3.967604 5.154513 13 C 4.620794 2.859262 2.525886 3.866039 5.577383 14 H 5.515393 3.921719 3.446712 4.691625 6.517598 15 H 5.126600 3.109799 2.988887 4.355930 5.970577 16 C 3.676975 2.549222 1.499602 2.609063 4.621753 17 H 4.279979 3.231534 2.135596 3.012104 5.096211 18 H 3.915491 3.306631 2.140342 2.848699 4.920027 19 C 2.465139 3.731242 2.652563 1.480011 2.921052 20 H 2.968058 4.315346 3.371126 2.163645 3.054282 21 H 3.379671 4.168938 2.861205 2.142642 3.968541 22 C 2.669877 4.481993 3.609435 2.422166 3.057310 23 H 3.744129 5.386163 4.362077 3.308030 4.158453 24 H 2.878315 4.996961 4.315947 2.986206 2.862693 25 C 2.441680 4.100240 3.515273 2.689035 3.081681 26 H 3.103297 4.212351 3.477749 3.006594 3.942655 27 H 3.261468 5.060886 4.595129 3.733221 3.682089 28 C 1.494698 3.027728 2.982628 2.413498 2.212380 29 H 2.159025 3.771580 3.981446 3.369593 2.429801 30 H 2.181487 2.763580 2.866139 2.823240 3.062843 6 7 8 9 10 6 H 0.000000 7 C 2.197032 0.000000 8 H 2.497920 1.110959 0.000000 9 H 2.577754 1.108449 1.768775 0.000000 10 C 3.493309 1.535639 2.180437 2.179165 0.000000 11 H 4.334767 2.180075 2.446557 2.574788 1.103871 12 H 3.888345 2.171446 3.081199 2.439152 1.107223 13 C 3.857803 2.524842 2.897685 3.480544 1.534547 14 H 4.945588 3.484993 3.847207 4.329341 2.178811 15 H 3.921744 2.748765 2.684414 3.802645 2.173489 16 C 3.487231 3.027141 3.613373 3.950972 2.532421 17 H 3.985310 3.850277 4.219042 4.858005 3.462232 18 H 4.272460 3.744790 4.495458 4.505045 3.003126 19 C 4.001157 5.044835 5.798643 5.553326 5.260698 20 H 4.346680 5.739255 6.371596 6.264932 6.121874 21 H 4.626013 5.345294 6.074915 5.985345 5.277121 22 C 4.761483 5.648930 6.563399 5.899705 5.817927 23 H 5.765595 6.478898 7.414436 6.772162 6.440402 24 H 5.051002 6.248483 7.114640 6.407858 6.625554 25 C 4.512394 4.968136 6.001775 4.994991 5.075419 26 H 4.856633 4.864098 5.934194 4.968319 4.635634 27 H 5.393618 5.846835 6.897712 5.718393 5.969312 28 C 3.303020 3.821639 4.821799 3.671852 4.291301 29 H 3.829895 4.443532 5.389463 4.047369 5.069282 30 H 3.299727 3.146516 4.222520 2.917941 3.423336 11 12 13 14 15 11 H 0.000000 12 H 1.771956 0.000000 13 C 2.182524 2.168635 0.000000 14 H 2.476401 2.541380 1.104399 0.000000 15 H 2.548741 3.086015 1.107323 1.768359 0.000000 16 C 3.493858 2.746153 1.540050 2.183192 2.176958 17 H 4.322953 3.815547 2.184013 2.661137 2.381061 18 H 3.928134 2.817716 2.183063 2.388403 3.057346 19 C 6.362347 5.044246 4.854071 5.487021 5.395782 20 H 7.220455 6.016276 5.653139 6.341700 6.041832 21 H 6.345613 5.071459 4.601851 5.058584 5.162608 22 C 6.890058 5.324583 5.708787 6.257129 6.434580 23 H 7.488230 5.872374 6.199496 6.587436 6.981528 24 H 7.698667 6.173554 6.601741 7.235105 7.254644 25 C 6.066555 4.387924 5.330340 5.852901 6.188786 26 H 5.575853 3.831374 4.819541 5.165517 5.785511 27 H 6.899408 5.189737 6.345104 6.821949 7.233736 28 C 5.242724 3.747285 4.865122 5.588617 5.607679 29 H 5.925482 4.510424 5.822604 6.562541 6.530185 30 H 4.294417 2.766639 4.211044 4.869950 5.026350 16 17 18 19 20 16 C 0.000000 17 H 1.108414 0.000000 18 H 1.109338 1.770512 0.000000 19 C 3.384187 3.516181 3.261287 0.000000 20 H 4.179661 4.099859 4.206113 1.105322 0.000000 21 H 3.071016 3.013674 2.764605 1.104867 1.770926 22 C 4.368089 4.757723 3.977368 1.561859 2.200172 23 H 4.827761 5.132784 4.229480 2.185194 2.746091 24 H 5.271672 5.614894 5.002260 2.179463 2.325419 25 C 4.287909 4.999826 3.846060 2.634358 3.497203 26 H 3.872278 4.649432 3.212131 2.980453 4.004785 27 H 5.366900 6.093463 4.867235 3.552098 4.277832 28 C 4.089672 4.924070 4.008998 3.136134 3.900579 29 H 5.151862 5.992135 5.097883 4.019403 4.635424 30 H 3.737792 4.724490 3.653308 3.755083 4.646702 21 22 23 24 25 21 H 0.000000 22 C 2.212224 0.000000 23 H 2.357558 1.104455 0.000000 24 H 3.025502 1.105899 1.772041 0.000000 25 C 3.208263 1.550925 2.170789 2.172395 0.000000 26 H 3.194424 2.171375 2.414748 3.065016 1.105267 27 H 4.138547 2.167713 2.524075 2.411390 1.104072 28 C 3.896191 2.645997 3.563958 2.994673 1.566805 29 H 4.873826 3.314669 4.214000 3.353144 2.214716 30 H 4.305207 3.438283 4.224892 3.985379 2.191967 26 27 28 29 30 26 H 0.000000 27 H 1.773693 0.000000 28 C 2.178723 2.187482 0.000000 29 H 2.964139 2.325520 1.102677 0.000000 30 H 2.277128 2.819079 1.104995 1.767258 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.179569 -0.976682 -0.879565 2 6 0 -1.098652 -0.698243 -1.029888 3 6 0 -0.514337 0.497391 -0.580468 4 6 0 0.855907 0.420052 -0.813915 5 1 0 1.784325 -1.376765 -1.679684 6 1 0 -0.804777 -1.175992 -1.960211 7 6 0 -2.329011 -1.243758 -0.379367 8 1 0 -3.155860 -1.264603 -1.121065 9 1 0 -2.166772 -2.299127 -0.081820 10 6 0 -2.744064 -0.412389 0.843231 11 1 0 -3.748789 -0.713156 1.187610 12 1 0 -2.049577 -0.617275 1.680879 13 6 0 -2.713176 1.086174 0.514312 14 1 0 -3.106573 1.672019 1.363853 15 1 0 -3.385221 1.293692 -0.340939 16 6 0 -1.283714 1.543704 0.169262 17 1 0 -1.317764 2.470899 -0.437147 18 1 0 -0.736858 1.806855 1.097881 19 6 0 2.004024 1.330096 -0.603960 20 1 0 2.528669 1.582299 -1.543576 21 1 0 1.677551 2.287748 -0.160059 22 6 0 2.970006 0.568951 0.358819 23 1 0 3.461611 1.301017 1.023819 24 1 0 3.770740 0.104921 -0.246584 25 6 0 2.314810 -0.529930 1.235486 26 1 0 1.721888 -0.038776 2.028471 27 1 0 3.117821 -1.094532 1.740830 28 6 0 1.380603 -1.542468 0.489228 29 1 0 1.837941 -2.545069 0.450134 30 1 0 0.439864 -1.651532 1.058552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7403399 0.6622507 0.5956386 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4146282483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.012770 -0.003950 0.002845 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.908725044432E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0021 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 -0.001632872 -0.000085847 -0.000712518 2 6 0.005499220 -0.002432491 -0.000965002 3 6 -0.006205791 0.002228914 0.002670464 4 6 -0.000644591 0.000447567 0.000327635 5 1 0.000040808 -0.000148763 -0.000029950 6 1 -0.001501451 -0.000576286 -0.000519177 7 6 -0.000457009 0.000142773 -0.001194506 8 1 -0.000224839 -0.000351038 0.000244519 9 1 0.000617830 -0.000069440 -0.000227232 10 6 -0.000538795 -0.000172718 0.001275004 11 1 -0.000261906 0.000080600 -0.000058784 12 1 -0.000140878 -0.000399282 0.000604686 13 6 0.000881413 0.000655242 -0.001278733 14 1 0.000439216 0.000318251 0.000000179 15 1 0.000018521 -0.000122327 0.000138258 16 6 0.003348477 0.000632890 -0.001524172 17 1 -0.000217581 0.000270591 0.000305081 18 1 -0.000029530 -0.000243247 -0.000195933 19 6 0.000081251 -0.000028644 0.000786571 20 1 -0.000052181 -0.000127117 0.000026909 21 1 0.000009614 -0.000039076 0.000071428 22 6 0.000363955 0.000659208 0.000635982 23 1 0.000214358 -0.000082215 -0.000150256 24 1 -0.000225487 -0.000097952 -0.000195689 25 6 0.000349179 -0.000264061 -0.000051117 26 1 -0.000275272 0.000109147 -0.000216307 27 1 -0.000165350 0.000054790 0.000317101 28 6 0.000455027 -0.000288129 0.000130897 29 1 0.000289637 0.000181125 -0.000144224 30 1 -0.000034975 -0.000252465 -0.000071118 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205791 RMS 0.001152647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604107 RMS 0.000606470 Search for a saddle point. Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10582 -0.00056 0.00103 0.00240 0.00301 Eigenvalues --- 0.00883 0.01048 0.01403 0.01437 0.02076 Eigenvalues --- 0.02573 0.02775 0.03068 0.03070 0.03145 Eigenvalues --- 0.03159 0.03208 0.03324 0.03371 0.03383 Eigenvalues --- 0.03459 0.03657 0.04056 0.04092 0.04613 Eigenvalues --- 0.04718 0.05472 0.05746 0.06105 0.06572 Eigenvalues --- 0.06652 0.06687 0.06799 0.07030 0.07114 Eigenvalues --- 0.07157 0.07253 0.07408 0.07760 0.08514 Eigenvalues --- 0.08650 0.09294 0.09534 0.09580 0.09651 Eigenvalues --- 0.11411 0.12468 0.12922 0.14760 0.15222 Eigenvalues --- 0.16629 0.16809 0.17531 0.23904 0.24296 Eigenvalues --- 0.24387 0.24451 0.25047 0.25139 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25871 0.25994 0.27323 0.27374 0.27453 Eigenvalues --- 0.27472 0.30479 0.30825 0.33448 0.33619 Eigenvalues --- 0.34360 0.34510 0.36314 0.36900 0.41723 Eigenvalues --- 0.42257 0.48569 0.60834 0.65830 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 A9 1 0.39143 0.34759 -0.26743 0.26634 -0.23889 D12 D23 D24 D3 D28 1 0.21466 0.20180 0.18498 0.17682 -0.17044 RFO step: Lambda0=1.707049069D-05 Lambda=-8.00679946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08123848 RMS(Int)= 0.00458505 Iteration 2 RMS(Cart)= 0.00585392 RMS(Int)= 0.00064634 Iteration 3 RMS(Cart)= 0.00002370 RMS(Int)= 0.00064594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71222 0.00008 0.00000 -0.00177 -0.00132 2.71090 R2 2.04054 0.00008 0.00000 0.00013 0.00013 2.04067 R3 2.82457 0.00029 0.00000 0.00497 0.00464 2.82921 R4 2.65434 0.00158 0.00000 -0.00329 -0.00329 2.65104 R5 2.05286 0.00024 0.00000 -0.00035 -0.00035 2.05251 R6 2.82484 0.00027 0.00000 0.00154 0.00158 2.82642 R7 2.63076 -0.00134 0.00000 0.00346 0.00346 2.63422 R8 2.83384 -0.00345 0.00000 -0.00399 -0.00404 2.82980 R9 2.79682 0.00024 0.00000 0.00228 0.00288 2.79970 R10 2.09941 0.00005 0.00000 -0.00071 -0.00071 2.09869 R11 2.09466 0.00021 0.00000 0.00173 0.00173 2.09640 R12 2.90194 0.00176 0.00000 0.00237 0.00242 2.90435 R13 2.08601 0.00017 0.00000 0.00034 0.00034 2.08636 R14 2.09235 0.00039 0.00000 -0.00007 -0.00007 2.09228 R15 2.89987 0.00118 0.00000 0.00118 0.00119 2.90107 R16 2.08701 -0.00004 0.00000 0.00004 0.00004 2.08706 R17 2.09254 -0.00013 0.00000 -0.00028 -0.00028 2.09226 R18 2.91027 -0.00074 0.00000 -0.00102 -0.00107 2.90920 R19 2.09460 0.00013 0.00000 -0.00020 -0.00020 2.09440 R20 2.09635 -0.00024 0.00000 0.00013 0.00013 2.09648 R21 2.08876 -0.00009 0.00000 -0.00094 -0.00094 2.08782 R22 2.08790 0.00000 0.00000 -0.00128 -0.00128 2.08662 R23 2.95149 0.00019 0.00000 0.00287 0.00314 2.95463 R24 2.08712 -0.00007 0.00000 -0.00214 -0.00214 2.08498 R25 2.08985 -0.00002 0.00000 -0.00078 -0.00078 2.08907 R26 2.93082 0.00031 0.00000 -0.00138 -0.00156 2.92926 R27 2.08865 0.00001 0.00000 0.00217 0.00217 2.09082 R28 2.08639 -0.00004 0.00000 -0.00229 -0.00229 2.08410 R29 2.96083 0.00033 0.00000 -0.00278 -0.00354 2.95729 R30 2.08376 0.00003 0.00000 0.00285 0.00285 2.08661 R31 2.08814 0.00006 0.00000 -0.00200 -0.00200 2.08614 A1 2.11854 -0.00004 0.00000 -0.00307 -0.00187 2.11667 A2 1.93565 0.00004 0.00000 0.01417 0.01139 1.94704 A3 2.05216 -0.00021 0.00000 -0.00404 -0.00323 2.04893 A4 2.13628 0.00229 0.00000 0.00409 0.00416 2.14044 A5 2.11040 -0.00221 0.00000 -0.00125 -0.00147 2.10893 A6 2.02067 -0.00025 0.00000 -0.00530 -0.00525 2.01542 A7 1.88442 -0.00142 0.00000 0.00312 0.00325 1.88767 A8 2.14177 0.00360 0.00000 0.00951 0.00926 2.15103 A9 2.24924 -0.00222 0.00000 -0.01309 -0.01297 2.23627 A10 1.85844 0.00000 0.00000 0.00493 0.00510 1.86354 A11 2.01522 0.00029 0.00000 0.00124 0.00071 2.01593 A12 2.35407 -0.00028 0.00000 -0.01337 -0.01342 2.34065 A13 1.90593 0.00006 0.00000 0.00168 0.00171 1.90764 A14 1.92176 -0.00007 0.00000 -0.00565 -0.00561 1.91615 A15 1.95127 -0.00019 0.00000 0.00603 0.00590 1.95717 A16 1.84448 -0.00005 0.00000 0.00034 0.00032 1.84481 A17 1.91827 0.00015 0.00000 -0.00079 -0.00081 1.91746 A18 1.91910 0.00011 0.00000 -0.00193 -0.00185 1.91725 A19 1.92503 -0.00006 0.00000 -0.00173 -0.00166 1.92338 A20 1.90986 0.00004 0.00000 0.00118 0.00122 1.91108 A21 1.93114 0.00020 0.00000 0.00177 0.00157 1.93271 A22 1.85924 -0.00009 0.00000 -0.00068 -0.00072 1.85852 A23 1.92972 0.00016 0.00000 -0.00145 -0.00138 1.92833 A24 1.90735 -0.00028 0.00000 0.00087 0.00093 1.90828 A25 1.92408 -0.00004 0.00000 0.00059 0.00069 1.92476 A26 1.91383 0.00001 0.00000 -0.00074 -0.00070 1.91312 A27 1.93567 0.00032 0.00000 -0.00036 -0.00058 1.93509 A28 1.85306 0.00012 0.00000 0.00128 0.00124 1.85430 A29 1.92344 -0.00045 0.00000 -0.00169 -0.00161 1.92183 A30 1.91198 0.00002 0.00000 0.00099 0.00105 1.91303 A31 1.96161 -0.00135 0.00000 -0.00621 -0.00655 1.95506 A32 1.90275 0.00060 0.00000 0.00545 0.00559 1.90834 A33 1.90827 0.00043 0.00000 0.00024 0.00029 1.90856 A34 1.92046 0.00021 0.00000 0.00058 0.00068 1.92114 A35 1.91822 0.00037 0.00000 -0.00002 0.00006 1.91829 A36 1.84905 -0.00018 0.00000 0.00041 0.00036 1.84942 A37 1.96917 -0.00008 0.00000 0.00026 0.00080 1.96997 A38 1.93985 -0.00002 0.00000 0.00433 0.00466 1.94451 A39 1.84168 0.00011 0.00000 -0.00931 -0.01079 1.83089 A40 1.85878 0.00007 0.00000 0.00218 0.00196 1.86074 A41 1.91947 -0.00007 0.00000 0.00226 0.00251 1.92197 A42 1.93637 -0.00001 0.00000 0.00034 0.00092 1.93730 A43 1.90015 0.00011 0.00000 0.00608 0.00705 1.90720 A44 1.89109 -0.00009 0.00000 0.00244 0.00253 1.89363 A45 2.01801 -0.00013 0.00000 -0.02163 -0.02345 1.99456 A46 1.86027 -0.00001 0.00000 0.00300 0.00269 1.86296 A47 1.89371 0.00014 0.00000 0.00790 0.00853 1.90224 A48 1.89444 -0.00001 0.00000 0.00395 0.00434 1.89877 A49 1.89370 -0.00003 0.00000 -0.00459 -0.00353 1.89017 A50 1.88998 -0.00002 0.00000 0.01328 0.01439 1.90437 A51 2.02700 0.00015 0.00000 -0.01543 -0.01920 2.00780 A52 1.86401 0.00002 0.00000 0.00160 0.00106 1.86507 A53 1.88498 -0.00015 0.00000 -0.00072 -0.00016 1.88481 A54 1.89778 0.00002 0.00000 0.00697 0.00857 1.90635 A55 1.84600 0.00009 0.00000 0.00941 0.00490 1.85090 A56 1.94711 0.00003 0.00000 -0.01968 -0.01828 1.92883 A57 1.97652 -0.00014 0.00000 0.01053 0.01166 1.98818 A58 1.93605 -0.00003 0.00000 -0.00744 -0.00614 1.92990 A59 1.90287 -0.00001 0.00000 0.00591 0.00705 1.90992 A60 1.85628 0.00005 0.00000 0.00131 0.00074 1.85702 D1 2.30479 0.00002 0.00000 -0.00365 -0.00351 2.30129 D2 -1.13492 -0.00001 0.00000 -0.02502 -0.02537 -1.16030 D3 -1.45738 -0.00038 0.00000 0.00642 0.00565 -1.45173 D4 1.38609 -0.00042 0.00000 -0.01494 -0.01622 1.36987 D5 -0.82021 0.00042 0.00000 0.13209 0.13257 -0.68764 D6 -2.92695 0.00038 0.00000 0.14630 0.14712 -2.77983 D7 1.26264 0.00039 0.00000 0.15143 0.15131 1.41395 D8 1.72690 0.00009 0.00000 0.14178 0.14160 1.86849 D9 -0.37984 0.00005 0.00000 0.15599 0.15615 -0.22369 D10 -2.47343 0.00006 0.00000 0.16112 0.16033 -2.31310 D11 -0.72788 -0.00112 0.00000 0.00044 0.00045 -0.72743 D12 2.53636 -0.00066 0.00000 0.00512 0.00518 2.54154 D13 2.61210 -0.00001 0.00000 0.01626 0.01633 2.62843 D14 -0.40685 0.00044 0.00000 0.02094 0.02106 -0.38579 D15 2.04535 -0.00063 0.00000 0.02138 0.02141 2.06676 D16 -2.22000 -0.00069 0.00000 0.01957 0.01962 -2.20037 D17 -0.08127 -0.00072 0.00000 0.01726 0.01733 -0.06394 D18 -0.91038 0.00011 0.00000 0.03520 0.03521 -0.87517 D19 1.10746 0.00005 0.00000 0.03340 0.03342 1.14088 D20 -3.03701 0.00001 0.00000 0.03108 0.03113 -3.00587 D21 -0.40950 0.00101 0.00000 0.01147 0.01125 -0.39825 D22 3.11568 0.00089 0.00000 0.03392 0.03417 -3.13333 D23 2.59950 0.00106 0.00000 0.00863 0.00837 2.60787 D24 -0.15851 0.00094 0.00000 0.03107 0.03129 -0.12721 D25 0.11031 -0.00017 0.00000 -0.04844 -0.04845 0.06186 D26 -2.02373 0.00003 0.00000 -0.04887 -0.04886 -2.07260 D27 2.24541 -0.00031 0.00000 -0.05250 -0.05256 2.19285 D28 -2.88125 0.00019 0.00000 -0.04445 -0.04442 -2.92567 D29 1.26789 0.00039 0.00000 -0.04488 -0.04483 1.22306 D30 -0.74615 0.00005 0.00000 -0.04851 -0.04853 -0.79468 D31 1.46164 0.00000 0.00000 -0.05935 -0.05923 1.40241 D32 -2.73501 0.00002 0.00000 -0.05332 -0.05286 -2.78786 D33 -0.63458 0.00006 0.00000 -0.05623 -0.05579 -0.69038 D34 -2.08872 0.00007 0.00000 -0.08307 -0.08331 -2.17203 D35 -0.00218 0.00009 0.00000 -0.07704 -0.07693 -0.07912 D36 2.09824 0.00013 0.00000 -0.07994 -0.07987 2.01837 D37 2.95377 -0.00018 0.00000 -0.02999 -0.03001 2.92376 D38 -1.28957 -0.00029 0.00000 -0.03113 -0.03113 -1.32069 D39 0.81304 -0.00048 0.00000 -0.02818 -0.02819 0.78485 D40 0.83426 -0.00022 0.00000 -0.03560 -0.03559 0.79866 D41 2.87410 -0.00034 0.00000 -0.03674 -0.03670 2.83740 D42 -1.30648 -0.00053 0.00000 -0.03379 -0.03377 -1.34025 D43 -1.18917 -0.00031 0.00000 -0.03443 -0.03445 -1.22362 D44 0.85067 -0.00043 0.00000 -0.03557 -0.03556 0.81512 D45 2.95328 -0.00062 0.00000 -0.03262 -0.03262 2.92066 D46 3.04505 0.00030 0.00000 0.00084 0.00086 3.04591 D47 1.01093 0.00017 0.00000 -0.00062 -0.00063 1.01029 D48 -1.10294 -0.00007 0.00000 -0.00114 -0.00110 -1.10404 D49 0.90705 0.00012 0.00000 0.00281 0.00284 0.90989 D50 -1.12708 0.00000 0.00000 0.00135 0.00135 -1.12573 D51 3.04224 -0.00025 0.00000 0.00083 0.00088 3.04312 D52 -1.13403 0.00030 0.00000 0.00397 0.00396 -1.13007 D53 3.11503 0.00017 0.00000 0.00251 0.00247 3.11750 D54 1.00116 -0.00008 0.00000 0.00199 0.00200 1.00317 D55 0.62628 0.00026 0.00000 0.03836 0.03827 0.66455 D56 2.75027 0.00026 0.00000 0.04150 0.04142 2.79169 D57 -1.50318 0.00037 0.00000 0.04232 0.04230 -1.46088 D58 2.76185 0.00013 0.00000 0.03770 0.03764 2.79949 D59 -1.39735 0.00012 0.00000 0.04084 0.04080 -1.35655 D60 0.63238 0.00024 0.00000 0.04166 0.04168 0.67406 D61 -1.48867 0.00002 0.00000 0.03885 0.03883 -1.44985 D62 0.63531 0.00002 0.00000 0.04199 0.04199 0.67730 D63 2.66505 0.00013 0.00000 0.04282 0.04286 2.70791 D64 -2.54011 -0.00008 0.00000 0.00932 0.00943 -2.53068 D65 1.72645 -0.00008 0.00000 0.00123 0.00107 1.72752 D66 -0.40378 0.00010 0.00000 0.00915 0.00950 -0.39428 D67 1.61447 -0.00002 0.00000 0.01336 0.01356 1.62803 D68 -0.40215 -0.00002 0.00000 0.00527 0.00520 -0.39696 D69 -2.53238 0.00016 0.00000 0.01319 0.01363 -2.51876 D70 -0.43741 -0.00005 0.00000 0.00906 0.00900 -0.42841 D71 -2.45403 -0.00005 0.00000 0.00097 0.00064 -2.45339 D72 1.69893 0.00013 0.00000 0.00889 0.00907 1.70800 D73 -1.28226 -0.00003 0.00000 0.12786 0.12757 -1.15470 D74 2.98389 -0.00003 0.00000 0.12137 0.12054 3.10443 D75 0.84385 -0.00014 0.00000 0.11253 0.11157 0.95542 D76 0.85749 0.00014 0.00000 0.12681 0.12692 0.98441 D77 -1.15955 0.00014 0.00000 0.12032 0.11990 -1.03965 D78 2.98360 0.00003 0.00000 0.11148 0.11093 3.09453 D79 2.87248 0.00019 0.00000 0.13664 0.13704 3.00953 D80 0.85545 0.00019 0.00000 0.13015 0.13002 0.98546 D81 -1.28459 0.00008 0.00000 0.12130 0.12105 -1.16354 D82 -0.18792 -0.00015 0.00000 -0.16955 -0.16955 -0.35746 D83 1.92600 -0.00007 0.00000 -0.19169 -0.19198 1.73402 D84 -2.31872 -0.00003 0.00000 -0.19085 -0.19042 -2.50914 D85 1.94280 -0.00020 0.00000 -0.18680 -0.18723 1.75558 D86 -2.22646 -0.00012 0.00000 -0.20895 -0.20966 -2.43613 D87 -0.18800 -0.00008 0.00000 -0.20810 -0.20811 -0.39610 D88 -2.32386 -0.00024 0.00000 -0.18166 -0.18156 -2.50541 D89 -0.20994 -0.00016 0.00000 -0.20381 -0.20399 -0.41393 D90 1.82853 -0.00012 0.00000 -0.20297 -0.20243 1.62610 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.477919 0.001800 NO RMS Displacement 0.081728 0.001200 NO Predicted change in Energy=-6.192594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260814 -0.715576 -1.081573 2 6 0 -1.045383 -0.794213 -1.019174 3 6 0 -0.609268 0.437307 -0.508086 4 6 0 0.733097 0.597749 -0.847878 5 1 0 1.844455 -0.936632 -1.962842 6 1 0 -0.768625 -1.149312 -2.007615 7 6 0 -2.133724 -1.563673 -0.340572 8 1 0 -2.993587 -1.673248 -1.034847 9 1 0 -1.787038 -2.595585 -0.126888 10 6 0 -2.595810 -0.888456 0.960456 11 1 0 -3.534884 -1.347709 1.315649 12 1 0 -1.842538 -1.060015 1.753560 13 6 0 -2.780912 0.621369 0.753239 14 1 0 -3.205898 1.083232 1.661984 15 1 0 -3.515164 0.798135 -0.056369 16 6 0 -1.443496 1.293685 0.393622 17 1 0 -1.628396 2.270728 -0.095818 18 1 0 -0.873106 1.518665 1.318191 19 6 0 1.740582 1.655068 -0.598887 20 1 0 2.199277 2.038470 -1.527996 21 1 0 1.293985 2.524499 -0.085199 22 6 0 2.826666 0.972985 0.295421 23 1 0 3.224604 1.711448 1.012109 24 1 0 3.671172 0.668123 -0.349538 25 6 0 2.322098 -0.267059 1.076770 26 1 0 1.572590 0.070349 1.817411 27 1 0 3.161113 -0.701294 1.645798 28 6 0 1.664483 -1.381755 0.196994 29 1 0 2.384569 -2.195076 -0.001026 30 1 0 0.823968 -1.837189 0.749078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308381 0.000000 3 C 2.270514 1.402872 0.000000 4 C 1.434546 2.264926 1.393967 0.000000 5 H 1.079878 3.043346 3.166193 2.198314 0.000000 6 H 2.272510 1.086143 2.188914 2.579221 2.622103 7 C 3.576484 1.495678 2.521100 3.625984 4.341756 8 H 4.361107 2.137393 3.227522 4.368130 4.981007 9 H 3.706111 2.142700 3.275803 4.131378 4.394381 10 C 4.367301 2.516275 2.803678 4.069459 5.316384 11 H 5.398609 3.457653 3.882205 5.165396 6.313063 12 H 4.217512 2.897267 2.979591 4.018651 5.236485 13 C 4.635677 2.856112 2.518105 3.861656 5.585559 14 H 5.542051 3.921891 3.445128 4.695826 6.536457 15 H 5.113935 3.092311 2.962849 4.326010 5.947232 16 C 3.677856 2.552216 1.497464 2.600617 4.619292 17 H 4.270511 3.253668 2.137760 2.990168 5.082680 18 H 3.912073 3.292774 2.138746 2.849532 4.917194 19 C 2.466397 3.733258 2.648203 1.481535 2.930541 20 H 2.943599 4.337144 3.389966 2.165161 3.027577 21 H 3.389978 4.166390 2.856147 2.146775 3.975926 22 C 2.683141 4.454651 3.569065 2.414740 3.116268 23 H 3.759045 5.351377 4.316596 3.302648 4.215148 24 H 2.874078 4.983245 4.289590 2.980869 2.918027 25 C 2.446617 4.001351 3.405996 2.641418 3.148922 26 H 3.019766 3.955688 3.209844 2.843706 3.921508 27 H 3.324137 4.980494 4.489031 3.714996 3.848539 28 C 1.497155 3.027812 2.996008 2.424391 2.212558 29 H 2.149261 3.842345 4.018658 3.353265 2.392514 30 H 2.190920 2.776506 2.967821 2.913323 3.034288 6 7 8 9 10 6 H 0.000000 7 C 2.194134 0.000000 8 H 2.484200 1.110581 0.000000 9 H 2.581861 1.109366 1.769422 0.000000 10 C 3.495153 1.536917 2.180678 2.179614 0.000000 11 H 4.328468 2.180128 2.433887 2.587097 1.104054 12 H 3.912506 2.173442 3.078340 2.428403 1.107188 13 C 3.847977 2.527782 2.916804 3.480115 1.535179 14 H 4.938675 3.487964 3.862143 4.329771 2.179886 15 H 3.891451 2.750870 2.708726 3.809032 2.173415 16 C 3.491365 3.029843 3.639505 3.938956 2.531969 17 H 4.011340 3.875292 4.277905 4.868997 3.468725 18 H 4.264974 3.720411 4.496837 4.455399 2.981597 19 C 4.018106 5.043536 5.803456 5.543909 5.263588 20 H 4.381829 5.758498 6.402022 6.271226 6.144278 21 H 4.631083 5.341119 6.075047 5.975759 5.279409 22 C 4.768044 5.607548 6.530507 5.848017 5.771524 23 H 5.766156 6.424005 7.369674 6.705550 6.374903 24 H 5.075833 6.219148 7.097231 6.363444 6.588937 25 C 4.454702 4.852259 5.890060 4.873995 4.958376 26 H 4.647546 4.589518 5.659106 4.708991 4.362252 27 H 5.384328 5.720547 6.783132 5.587034 5.800593 28 C 3.291556 3.840370 4.827009 3.673047 4.356181 29 H 3.881063 4.574815 5.501423 4.192678 5.237927 30 H 3.257128 3.163872 4.216988 2.856542 3.555230 11 12 13 14 15 11 H 0.000000 12 H 1.771600 0.000000 13 C 2.182211 2.169847 0.000000 14 H 2.477428 2.541779 1.104422 0.000000 15 H 2.547051 3.086461 1.107176 1.769085 0.000000 16 C 3.492992 2.747465 1.539484 2.181534 2.177124 17 H 4.326664 3.815744 2.183936 2.643582 2.393738 18 H 3.911671 2.789074 2.182667 2.397856 3.064156 19 C 6.364955 5.073896 4.831219 5.468656 5.352712 20 H 7.241072 6.058505 5.658135 6.348572 6.029839 21 H 6.346207 5.105639 4.574895 5.037742 5.109705 22 C 6.848051 5.297237 5.637212 6.186395 6.353986 23 H 7.425715 5.822944 6.109133 6.493716 6.884784 24 H 7.665746 6.149022 6.545814 7.177230 7.193489 25 C 5.960630 4.293136 5.189864 5.720533 6.040884 26 H 5.324372 3.597902 4.515425 4.887130 5.470463 27 H 6.735222 5.017650 6.152540 6.612383 7.051123 28 C 5.318454 3.850403 4.907488 5.651810 5.625376 29 H 6.123037 4.715439 5.931565 6.690756 6.615832 30 H 4.422689 2.953513 4.363448 5.059849 5.140209 16 17 18 19 20 16 C 0.000000 17 H 1.108311 0.000000 18 H 1.109409 1.770730 0.000000 19 C 3.354702 3.461521 3.244250 0.000000 20 H 4.185346 4.093429 4.220251 1.104827 0.000000 21 H 3.039404 2.933398 2.770828 1.104190 1.771283 22 C 4.283314 4.656692 3.877130 1.563523 2.203117 23 H 4.727389 5.009182 4.113645 2.191075 2.758691 24 H 5.206097 5.542395 4.914795 2.182525 2.330899 25 C 4.133076 4.839601 3.668300 2.615447 3.480712 26 H 3.552535 4.329945 2.885874 2.894486 3.931664 27 H 5.172070 5.899621 4.616326 3.550910 4.301674 28 C 4.105627 4.926400 4.013586 3.140304 3.867755 29 H 5.194351 6.004688 5.113184 3.949147 4.504318 30 H 3.882025 4.858284 3.803381 3.853965 4.700774 21 22 23 24 25 21 H 0.000000 22 C 2.213860 0.000000 23 H 2.364831 1.103324 0.000000 24 H 3.027710 1.105488 1.772578 0.000000 25 C 3.193742 1.550098 2.175589 2.174608 0.000000 26 H 3.117755 2.168850 2.463913 3.075231 1.106415 27 H 4.109532 2.176828 2.495379 2.473222 1.102859 28 C 3.933919 2.627767 3.558974 2.920188 1.564932 29 H 4.844672 3.212467 4.122261 3.158277 2.209705 30 H 4.465564 3.480472 4.292443 3.948432 2.194786 26 27 28 29 30 26 H 0.000000 27 H 1.774341 0.000000 28 C 2.177797 2.191338 0.000000 29 H 3.016317 2.355087 1.104186 0.000000 30 H 2.310946 2.748929 1.103939 1.768110 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.205292 -1.012089 -0.883761 2 6 0 -1.084780 -0.745662 -0.998715 3 6 0 -0.496470 0.464088 -0.600662 4 6 0 0.873070 0.382987 -0.847494 5 1 0 1.801472 -1.425827 -1.683465 6 1 0 -0.805227 -1.259861 -1.913678 7 6 0 -2.318881 -1.256063 -0.325263 8 1 0 -3.140509 -1.326580 -1.069134 9 1 0 -2.149554 -2.291870 0.034077 10 6 0 -2.751212 -0.361110 0.847026 11 1 0 -3.770150 -0.629935 1.176315 12 1 0 -2.084218 -0.538370 1.712799 13 6 0 -2.687858 1.120915 0.451598 14 1 0 -3.092142 1.751323 1.263317 15 1 0 -3.334268 1.298422 -0.429585 16 6 0 -1.242975 1.540252 0.125285 17 1 0 -1.244095 2.463663 -0.487630 18 1 0 -0.703294 1.795374 1.060403 19 6 0 2.014198 1.305375 -0.642623 20 1 0 2.583428 1.496823 -1.569968 21 1 0 1.676060 2.288660 -0.271076 22 6 0 2.924292 0.591614 0.409460 23 1 0 3.386086 1.349254 1.065243 24 1 0 3.750078 0.087684 -0.125550 25 6 0 2.186820 -0.452431 1.286335 26 1 0 1.453781 0.081754 1.919941 27 1 0 2.911756 -0.928353 1.967704 28 6 0 1.421045 -1.562131 0.491876 29 1 0 2.017897 -2.490086 0.448350 30 1 0 0.487641 -1.816555 1.023578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7226657 0.6721944 0.6039897 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1005386631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016830 0.005322 0.000436 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.905286405232E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0021 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 -0.000328141 0.000208087 -0.000333908 2 6 0.001966112 -0.000660690 -0.001221073 3 6 -0.003258871 0.001146889 0.002229088 4 6 -0.000616405 -0.000247467 -0.000312403 5 1 0.000152198 0.000090822 0.000064379 6 1 -0.000645148 -0.000613249 -0.000262688 7 6 0.000076465 -0.000261123 -0.000418993 8 1 -0.000161820 -0.000211310 0.000181348 9 1 0.000301266 0.000098948 -0.000205856 10 6 -0.000253200 -0.000003775 0.000623250 11 1 -0.000172289 0.000071752 -0.000073065 12 1 -0.000104908 -0.000299909 0.000361389 13 6 0.000580651 0.000432069 -0.000723035 14 1 0.000255145 0.000163055 0.000012215 15 1 0.000002053 -0.000037298 0.000092578 16 6 0.001699517 0.000163898 -0.000984528 17 1 -0.000070798 0.000140274 0.000153972 18 1 0.000006146 -0.000103718 -0.000141332 19 6 0.000087931 0.000093307 0.000369592 20 1 -0.000008320 -0.000086307 0.000027193 21 1 -0.000013881 -0.000019162 0.000027080 22 6 -0.000055484 0.000328719 0.000186786 23 1 -0.000030705 0.000006812 -0.000059737 24 1 -0.000022468 -0.000017159 0.000014546 25 6 0.000336770 -0.000246726 0.000205591 26 1 0.000067965 -0.000132997 0.000157806 27 1 0.000094794 0.000020597 -0.000147599 28 6 0.000242971 -0.000138083 0.000159609 29 1 -0.000096028 -0.000123707 0.000140891 30 1 -0.000031519 0.000237451 -0.000123095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258871 RMS 0.000592152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047991 RMS 0.000342245 Search for a saddle point. Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10554 0.00085 0.00124 0.00242 0.00321 Eigenvalues --- 0.00878 0.01044 0.01407 0.01413 0.02080 Eigenvalues --- 0.02580 0.02781 0.03069 0.03070 0.03148 Eigenvalues --- 0.03160 0.03210 0.03326 0.03372 0.03384 Eigenvalues --- 0.03462 0.03665 0.04059 0.04105 0.04619 Eigenvalues --- 0.04735 0.05474 0.05753 0.06108 0.06576 Eigenvalues --- 0.06656 0.06690 0.06801 0.07040 0.07115 Eigenvalues --- 0.07159 0.07255 0.07417 0.07785 0.08541 Eigenvalues --- 0.08670 0.09338 0.09543 0.09586 0.09665 Eigenvalues --- 0.11390 0.12572 0.13009 0.14838 0.15261 Eigenvalues --- 0.16751 0.16867 0.17611 0.23908 0.24312 Eigenvalues --- 0.24401 0.24453 0.25051 0.25141 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25874 0.26007 0.27334 0.27380 0.27461 Eigenvalues --- 0.27501 0.30496 0.30860 0.33479 0.33654 Eigenvalues --- 0.34390 0.34540 0.36366 0.36973 0.41729 Eigenvalues --- 0.42268 0.48574 0.60803 0.65832 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.39048 0.34831 0.26688 -0.26495 -0.23728 D12 D23 D24 D3 D28 1 0.21528 0.19843 0.18594 0.18096 -0.16991 RFO step: Lambda0=4.827583686D-08 Lambda=-4.03073190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04538098 RMS(Int)= 0.00094697 Iteration 2 RMS(Cart)= 0.00124883 RMS(Int)= 0.00012609 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00012609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71090 -0.00009 0.00000 -0.00199 -0.00192 2.70898 R2 2.04067 0.00001 0.00000 0.00045 0.00045 2.04112 R3 2.82921 0.00045 0.00000 0.00002 -0.00001 2.82920 R4 2.65104 0.00107 0.00000 0.00156 0.00159 2.65263 R5 2.05251 0.00028 0.00000 -0.00045 -0.00045 2.05206 R6 2.82642 0.00013 0.00000 0.00333 0.00330 2.82972 R7 2.63422 -0.00031 0.00000 0.00039 0.00039 2.63461 R8 2.82980 -0.00205 0.00000 -0.01117 -0.01112 2.81867 R9 2.79970 0.00026 0.00000 0.00095 0.00102 2.80072 R10 2.09869 0.00003 0.00000 -0.00076 -0.00076 2.09793 R11 2.09640 -0.00004 0.00000 -0.00009 -0.00009 2.09631 R12 2.90435 0.00092 0.00000 0.00529 0.00523 2.90958 R13 2.08636 0.00009 0.00000 0.00117 0.00117 2.08752 R14 2.09228 0.00023 0.00000 -0.00009 -0.00009 2.09219 R15 2.90107 0.00066 0.00000 0.00282 0.00281 2.90388 R16 2.08706 -0.00002 0.00000 0.00034 0.00034 2.08740 R17 2.09226 -0.00008 0.00000 -0.00035 -0.00035 2.09191 R18 2.90920 -0.00053 0.00000 -0.00266 -0.00265 2.90656 R19 2.09440 0.00007 0.00000 0.00017 0.00017 2.09458 R20 2.09648 -0.00014 0.00000 0.00015 0.00015 2.09663 R21 2.08782 -0.00006 0.00000 0.00047 0.00047 2.08829 R22 2.08662 0.00000 0.00000 0.00017 0.00017 2.08678 R23 2.95463 0.00016 0.00000 -0.00195 -0.00193 2.95270 R24 2.08498 -0.00005 0.00000 0.00021 0.00021 2.08519 R25 2.08907 -0.00002 0.00000 0.00080 0.00080 2.08987 R26 2.92926 0.00016 0.00000 0.00044 0.00042 2.92968 R27 2.09082 0.00002 0.00000 -0.00078 -0.00078 2.09004 R28 2.08410 -0.00001 0.00000 0.00063 0.00063 2.08473 R29 2.95729 0.00013 0.00000 0.00174 0.00165 2.95894 R30 2.08661 0.00000 0.00000 -0.00116 -0.00116 2.08545 R31 2.08614 -0.00014 0.00000 -0.00037 -0.00037 2.08578 A1 2.11667 -0.00005 0.00000 -0.00173 -0.00157 2.11511 A2 1.94704 0.00022 0.00000 0.00104 0.00069 1.94772 A3 2.04893 -0.00023 0.00000 -0.00242 -0.00233 2.04660 A4 2.14044 0.00138 0.00000 0.01507 0.01526 2.15571 A5 2.10893 -0.00121 0.00000 -0.00907 -0.00946 2.09947 A6 2.01542 -0.00023 0.00000 -0.00688 -0.00671 2.00871 A7 1.88767 -0.00016 0.00000 -0.00477 -0.00463 1.88304 A8 2.15103 0.00183 0.00000 0.01642 0.01615 2.16719 A9 2.23627 -0.00167 0.00000 -0.01197 -0.01185 2.22442 A10 1.86354 0.00073 0.00000 0.00639 0.00643 1.86998 A11 2.01593 -0.00022 0.00000 -0.00152 -0.00157 2.01436 A12 2.34065 -0.00055 0.00000 -0.00336 -0.00338 2.33727 A13 1.90764 0.00005 0.00000 0.00480 0.00493 1.91258 A14 1.91615 -0.00003 0.00000 -0.00962 -0.00943 1.90672 A15 1.95717 -0.00012 0.00000 0.00987 0.00937 1.96654 A16 1.84481 -0.00004 0.00000 -0.00048 -0.00054 1.84427 A17 1.91746 0.00003 0.00000 -0.00530 -0.00524 1.91222 A18 1.91725 0.00012 0.00000 0.00007 0.00027 1.91752 A19 1.92338 -0.00004 0.00000 -0.00496 -0.00477 1.91861 A20 1.91108 0.00002 0.00000 0.00187 0.00196 1.91304 A21 1.93271 0.00009 0.00000 0.00742 0.00690 1.93961 A22 1.85852 -0.00005 0.00000 -0.00209 -0.00216 1.85637 A23 1.92833 0.00009 0.00000 -0.00587 -0.00568 1.92266 A24 1.90828 -0.00011 0.00000 0.00336 0.00345 1.91173 A25 1.92476 0.00000 0.00000 -0.00093 -0.00078 1.92398 A26 1.91312 0.00001 0.00000 -0.00261 -0.00255 1.91058 A27 1.93509 0.00015 0.00000 0.00463 0.00428 1.93937 A28 1.85430 0.00006 0.00000 0.00183 0.00178 1.85607 A29 1.92183 -0.00025 0.00000 -0.00351 -0.00339 1.91845 A30 1.91303 0.00002 0.00000 0.00044 0.00052 1.91355 A31 1.95506 -0.00062 0.00000 -0.01116 -0.01145 1.94362 A32 1.90834 0.00028 0.00000 0.00902 0.00915 1.91749 A33 1.90856 0.00015 0.00000 0.00028 0.00032 1.90888 A34 1.92114 0.00011 0.00000 0.00079 0.00091 1.92205 A35 1.91829 0.00020 0.00000 0.00246 0.00250 1.92079 A36 1.84942 -0.00010 0.00000 -0.00073 -0.00078 1.84864 A37 1.96997 -0.00007 0.00000 -0.00226 -0.00217 1.96780 A38 1.94451 -0.00007 0.00000 -0.00237 -0.00232 1.94219 A39 1.83089 0.00020 0.00000 0.00756 0.00732 1.83821 A40 1.86074 0.00006 0.00000 0.00004 0.00000 1.86074 A41 1.92197 -0.00016 0.00000 -0.00390 -0.00384 1.91813 A42 1.93730 0.00003 0.00000 0.00086 0.00094 1.93824 A43 1.90720 0.00001 0.00000 -0.00191 -0.00179 1.90541 A44 1.89363 -0.00015 0.00000 -0.00325 -0.00322 1.89041 A45 1.99456 0.00019 0.00000 0.01071 0.01044 2.00500 A46 1.86296 0.00003 0.00000 -0.00072 -0.00077 1.86219 A47 1.90224 -0.00001 0.00000 -0.00171 -0.00163 1.90061 A48 1.89877 -0.00008 0.00000 -0.00383 -0.00376 1.89501 A49 1.89017 0.00011 0.00000 0.00191 0.00206 1.89223 A50 1.90437 0.00003 0.00000 -0.00587 -0.00573 1.89864 A51 2.00780 -0.00020 0.00000 0.00749 0.00698 2.01478 A52 1.86507 -0.00004 0.00000 -0.00016 -0.00024 1.86483 A53 1.88481 -0.00004 0.00000 -0.00094 -0.00087 1.88395 A54 1.90635 0.00014 0.00000 -0.00278 -0.00256 1.90379 A55 1.85090 0.00014 0.00000 0.00101 0.00042 1.85133 A56 1.92883 0.00000 0.00000 0.00647 0.00666 1.93548 A57 1.98818 -0.00010 0.00000 -0.00577 -0.00563 1.98255 A58 1.92990 -0.00005 0.00000 0.00177 0.00192 1.93182 A59 1.90992 -0.00002 0.00000 -0.00344 -0.00327 1.90664 A60 1.85702 0.00002 0.00000 0.00001 -0.00006 1.85696 D1 2.30129 0.00007 0.00000 0.00224 0.00223 2.30352 D2 -1.16030 -0.00015 0.00000 0.00523 0.00518 -1.15511 D3 -1.45173 -0.00010 0.00000 -0.00347 -0.00360 -1.45533 D4 1.36987 -0.00032 0.00000 -0.00048 -0.00065 1.36922 D5 -0.68764 -0.00001 0.00000 -0.04736 -0.04731 -0.73495 D6 -2.77983 -0.00004 0.00000 -0.05362 -0.05354 -2.83336 D7 1.41395 0.00000 0.00000 -0.05437 -0.05440 1.35955 D8 1.86849 -0.00011 0.00000 -0.05262 -0.05265 1.81585 D9 -0.22369 -0.00014 0.00000 -0.05888 -0.05888 -0.28257 D10 -2.31310 -0.00010 0.00000 -0.05964 -0.05974 -2.37284 D11 -0.72743 -0.00049 0.00000 -0.01451 -0.01449 -0.74191 D12 2.54154 -0.00034 0.00000 -0.01082 -0.01075 2.53079 D13 2.62843 -0.00011 0.00000 -0.00859 -0.00845 2.61998 D14 -0.38579 0.00005 0.00000 -0.00490 -0.00471 -0.39049 D15 2.06676 -0.00025 0.00000 0.05260 0.05258 2.11934 D16 -2.20037 -0.00029 0.00000 0.04936 0.04943 -2.15095 D17 -0.06394 -0.00024 0.00000 0.04937 0.04943 -0.01451 D18 -0.87517 -0.00009 0.00000 0.05549 0.05549 -0.81969 D19 1.14088 -0.00013 0.00000 0.05226 0.05233 1.19321 D20 -3.00587 -0.00008 0.00000 0.05227 0.05234 -2.95354 D21 -0.39825 0.00012 0.00000 0.00845 0.00843 -0.38982 D22 -3.13333 0.00022 0.00000 0.00348 0.00352 -3.12981 D23 2.60787 0.00030 0.00000 0.00727 0.00723 2.61510 D24 -0.12721 0.00040 0.00000 0.00230 0.00232 -0.12490 D25 0.06186 0.00001 0.00000 -0.03742 -0.03741 0.02445 D26 -2.07260 0.00008 0.00000 -0.03724 -0.03722 -2.10982 D27 2.19285 -0.00004 0.00000 -0.04156 -0.04161 2.15124 D28 -2.92567 0.00001 0.00000 -0.03416 -0.03410 -2.95977 D29 1.22306 0.00008 0.00000 -0.03399 -0.03392 1.18914 D30 -0.79468 -0.00005 0.00000 -0.03830 -0.03830 -0.83298 D31 1.40241 0.00003 0.00000 0.02371 0.02372 1.42613 D32 -2.78786 0.00001 0.00000 0.02050 0.02057 -2.76729 D33 -0.69038 0.00014 0.00000 0.02486 0.02492 -0.66546 D34 -2.17203 0.00007 0.00000 0.03027 0.03022 -2.14181 D35 -0.07912 0.00005 0.00000 0.02706 0.02707 -0.05204 D36 2.01837 0.00018 0.00000 0.03143 0.03142 2.04979 D37 2.92376 -0.00015 0.00000 -0.06222 -0.06232 2.86144 D38 -1.32069 -0.00023 0.00000 -0.06653 -0.06655 -1.38725 D39 0.78485 -0.00030 0.00000 -0.05642 -0.05652 0.72833 D40 0.79866 -0.00015 0.00000 -0.07130 -0.07127 0.72739 D41 2.83740 -0.00023 0.00000 -0.07561 -0.07551 2.76188 D42 -1.34025 -0.00030 0.00000 -0.06550 -0.06548 -1.40572 D43 -1.22362 -0.00019 0.00000 -0.06770 -0.06777 -1.29139 D44 0.81512 -0.00027 0.00000 -0.07202 -0.07201 0.74311 D45 2.92066 -0.00034 0.00000 -0.06191 -0.06197 2.85869 D46 3.04591 0.00015 0.00000 0.01362 0.01366 3.05957 D47 1.01029 0.00007 0.00000 0.01348 0.01347 1.02376 D48 -1.10404 -0.00006 0.00000 0.01166 0.01173 -1.09231 D49 0.90989 0.00008 0.00000 0.01887 0.01892 0.92881 D50 -1.12573 0.00000 0.00000 0.01873 0.01872 -1.10700 D51 3.04312 -0.00013 0.00000 0.01691 0.01699 3.06011 D52 -1.13007 0.00016 0.00000 0.02282 0.02280 -1.10727 D53 3.11750 0.00008 0.00000 0.02268 0.02261 3.14011 D54 1.00317 -0.00005 0.00000 0.02087 0.02087 1.02404 D55 0.66455 0.00010 0.00000 0.03416 0.03405 0.69859 D56 2.79169 0.00012 0.00000 0.03861 0.03854 2.83023 D57 -1.46088 0.00018 0.00000 0.03963 0.03961 -1.42128 D58 2.79949 0.00004 0.00000 0.03371 0.03362 2.83311 D59 -1.35655 0.00006 0.00000 0.03816 0.03812 -1.31844 D60 0.67406 0.00012 0.00000 0.03918 0.03918 0.71324 D61 -1.44985 -0.00003 0.00000 0.03414 0.03411 -1.41573 D62 0.67730 0.00000 0.00000 0.03859 0.03861 0.71591 D63 2.70791 0.00006 0.00000 0.03961 0.03967 2.74758 D64 -2.53068 -0.00009 0.00000 -0.00780 -0.00778 -2.53847 D65 1.72752 -0.00005 0.00000 -0.00411 -0.00414 1.72338 D66 -0.39428 0.00004 0.00000 -0.00397 -0.00392 -0.39820 D67 1.62803 -0.00003 0.00000 -0.00749 -0.00746 1.62057 D68 -0.39696 0.00000 0.00000 -0.00381 -0.00382 -0.40077 D69 -2.51876 0.00009 0.00000 -0.00367 -0.00360 -2.52235 D70 -0.42841 -0.00003 0.00000 -0.00562 -0.00563 -0.43403 D71 -2.45339 0.00001 0.00000 -0.00193 -0.00198 -2.45537 D72 1.70800 0.00010 0.00000 -0.00179 -0.00177 1.70623 D73 -1.15470 -0.00014 0.00000 -0.04819 -0.04824 -1.20293 D74 3.10443 -0.00017 0.00000 -0.04589 -0.04601 3.05842 D75 0.95542 -0.00023 0.00000 -0.04300 -0.04313 0.91229 D76 0.98441 0.00000 0.00000 -0.04451 -0.04450 0.93991 D77 -1.03965 -0.00003 0.00000 -0.04221 -0.04227 -1.08192 D78 3.09453 -0.00010 0.00000 -0.03933 -0.03939 3.05514 D79 3.00953 -0.00001 0.00000 -0.04840 -0.04835 2.96118 D80 0.98546 -0.00004 0.00000 -0.04610 -0.04612 0.93934 D81 -1.16354 -0.00011 0.00000 -0.04322 -0.04324 -1.20678 D82 -0.35746 0.00006 0.00000 0.06201 0.06198 -0.29548 D83 1.73402 0.00012 0.00000 0.07135 0.07130 1.80531 D84 -2.50914 0.00011 0.00000 0.07033 0.07038 -2.43876 D85 1.75558 0.00004 0.00000 0.06871 0.06864 1.82421 D86 -2.43613 0.00010 0.00000 0.07805 0.07795 -2.35818 D87 -0.39610 0.00009 0.00000 0.07704 0.07703 -0.31907 D88 -2.50541 0.00005 0.00000 0.06653 0.06654 -2.43887 D89 -0.41393 0.00011 0.00000 0.07587 0.07585 -0.33808 D90 1.62610 0.00010 0.00000 0.07486 0.07493 1.70103 Item Value Threshold Converged? Maximum Force 0.002048 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.212801 0.001800 NO RMS Displacement 0.045400 0.001200 NO Predicted change in Energy=-2.360595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260822 -0.709139 -1.074964 2 6 0 -1.044740 -0.803923 -1.010303 3 6 0 -0.620873 0.431794 -0.496735 4 6 0 0.722238 0.596988 -0.832131 5 1 0 1.850466 -0.916079 -1.955953 6 1 0 -0.779196 -1.165002 -1.999390 7 6 0 -2.125670 -1.577626 -0.320919 8 1 0 -2.969318 -1.744649 -1.022954 9 1 0 -1.745419 -2.587528 -0.063823 10 6 0 -2.642162 -0.874425 0.947693 11 1 0 -3.607304 -1.314734 1.255791 12 1 0 -1.937786 -1.051159 1.783384 13 6 0 -2.798667 0.636978 0.718542 14 1 0 -3.248376 1.113679 1.607736 15 1 0 -3.501913 0.812405 -0.118174 16 6 0 -1.443953 1.292563 0.401275 17 1 0 -1.600837 2.284506 -0.067760 18 1 0 -0.885185 1.484901 1.340292 19 6 0 1.722678 1.659880 -0.575362 20 1 0 2.159942 2.068517 -1.504341 21 1 0 1.272488 2.512313 -0.036737 22 6 0 2.837215 0.979285 0.282544 23 1 0 3.241092 1.713574 1.000372 24 1 0 3.670440 0.699824 -0.388779 25 6 0 2.383096 -0.283824 1.058315 26 1 0 1.685200 0.028932 1.857292 27 1 0 3.260728 -0.729266 1.556694 28 6 0 1.670979 -1.381527 0.198268 29 1 0 2.355479 -2.223226 -0.003915 30 1 0 0.824179 -1.799016 0.770010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308415 0.000000 3 C 2.275269 1.403713 0.000000 4 C 1.433530 2.261970 1.394176 0.000000 5 H 1.080115 3.047795 3.170741 2.196645 0.000000 6 H 2.285618 1.085903 2.198362 2.592568 2.641774 7 C 3.576476 1.497423 2.516564 3.619512 4.349786 8 H 4.355349 2.142224 3.244842 4.375758 4.978688 9 H 3.686222 2.137293 3.250895 4.101313 4.393664 10 C 4.399061 2.527939 2.806811 4.080688 5.349449 11 H 5.431189 3.458734 3.878206 5.172914 6.345193 12 H 4.303280 2.943355 3.021978 4.078362 5.324635 13 C 4.637687 2.853307 2.502356 3.847461 5.583847 14 H 5.554494 3.922669 3.434755 4.688891 6.543546 15 H 5.090598 3.073452 2.930626 4.289475 5.917183 16 C 3.674493 2.558745 1.491578 2.587953 4.613873 17 H 4.262096 3.276587 2.139367 2.971306 5.071540 18 H 3.905460 3.284733 2.133908 2.844578 4.910573 19 C 2.464785 3.730697 2.647000 1.482076 2.925394 20 H 2.950959 4.331856 3.380394 2.164315 3.034394 21 H 3.384642 4.161105 2.850433 2.145669 3.971312 22 C 2.679295 4.463279 3.586837 2.421111 3.094665 23 H 3.754734 5.361806 4.335789 3.308996 4.193898 24 H 2.874419 4.988033 4.301030 2.983124 2.894734 25 C 2.447707 4.037294 3.457473 2.666095 3.125581 26 H 3.053354 4.045902 3.319897 2.912555 3.932073 27 H 3.305397 5.013193 4.542186 3.729526 3.789780 28 C 1.497148 3.028102 3.003955 2.424119 2.211228 29 H 2.153573 3.819519 4.018790 3.362591 2.402941 30 H 2.186873 2.766330 2.944373 2.884109 3.043636 6 7 8 9 10 6 H 0.000000 7 C 2.191008 0.000000 8 H 2.466992 1.110176 0.000000 9 H 2.589129 1.109320 1.768701 0.000000 10 C 3.498625 1.539685 2.178938 2.182209 0.000000 11 H 4.314721 2.179533 2.405105 2.613044 1.104670 12 H 3.957862 2.177282 3.069286 2.410313 1.107140 13 C 3.835694 2.537297 2.955347 3.481216 1.536666 14 H 4.929564 3.496184 3.894668 4.330349 2.180759 15 H 3.855166 2.765393 2.764202 3.827241 2.172704 16 C 3.499246 3.037151 3.685081 3.919477 2.535767 17 H 4.037994 3.905842 4.361103 4.874180 3.477692 18 H 4.264587 3.698310 4.512043 4.392746 2.967746 19 C 4.033260 5.035471 5.814291 5.507253 5.272022 20 H 4.397642 5.749897 6.409468 6.245454 6.142767 21 H 4.645865 5.325019 6.089931 5.925949 5.269115 22 C 4.783683 5.615353 6.545224 5.817445 5.822563 23 H 5.783381 6.432724 7.390693 6.670628 6.427534 24 H 5.086345 6.227862 7.103802 6.343801 6.641789 25 C 4.486215 4.889292 5.925708 4.859103 5.061054 26 H 4.729981 4.674223 5.753776 4.722890 4.513256 27 H 5.399684 5.767011 6.819021 5.580387 5.935997 28 C 3.298476 3.836998 4.812026 3.632479 4.407037 29 H 3.863670 4.538500 5.442512 4.117483 5.263196 30 H 3.262264 3.152895 4.196224 2.814225 3.591930 11 12 13 14 15 11 H 0.000000 12 H 1.770626 0.000000 13 C 2.179842 2.173663 0.000000 14 H 2.479896 2.536734 1.104603 0.000000 15 H 2.534485 3.087926 1.106989 1.770258 0.000000 16 C 3.494035 2.765344 1.538083 2.177956 2.176139 17 H 4.328074 3.829742 2.183441 2.625358 2.404935 18 H 3.905768 2.781348 2.183336 2.407073 3.070283 19 C 6.372610 5.129562 4.812803 5.456705 5.312587 20 H 7.233661 6.110064 5.619459 6.312420 5.962875 21 H 6.334768 5.130012 4.545506 5.009858 5.068651 22 C 6.909527 5.401468 5.663076 6.229656 6.353973 23 H 7.492424 5.922637 6.141431 6.545377 6.894300 24 H 7.728429 6.263899 6.563494 7.212999 7.178339 25 C 6.081666 4.447983 5.273897 5.828238 6.100753 26 H 5.493436 3.781281 4.665997 5.057581 5.605572 27 H 6.899505 5.213401 6.267805 6.765167 7.135492 28 C 5.383594 3.955366 4.931813 5.693216 5.627814 29 H 6.161736 4.795863 5.938681 6.718299 6.598269 30 H 4.484256 3.035567 4.365974 5.076543 5.130640 16 17 18 19 20 16 C 0.000000 17 H 1.108403 0.000000 18 H 1.109490 1.770349 0.000000 19 C 3.334110 3.419586 3.240570 0.000000 20 H 4.149884 4.031610 4.207772 1.105073 0.000000 21 H 3.009766 2.882508 2.758140 1.104278 1.771551 22 C 4.294256 4.639248 3.902658 1.562500 2.199564 23 H 4.741921 4.991107 4.146565 2.188928 2.751083 24 H 5.208890 5.513677 4.935560 2.179518 2.323662 25 C 4.190823 4.871969 3.726870 2.623554 3.485758 26 H 3.675370 4.426226 2.999002 2.929027 3.960538 27 H 5.249457 5.946132 4.705099 3.552362 4.290601 28 C 4.110324 4.920909 4.006819 3.138683 3.878243 29 H 5.192363 5.998013 5.104802 3.975613 4.550667 30 H 3.852045 4.822625 3.745833 3.818545 4.681319 21 22 23 24 25 21 H 0.000000 22 C 2.213704 0.000000 23 H 2.364103 1.103437 0.000000 24 H 3.026421 1.105910 1.772503 0.000000 25 C 3.201714 1.550319 2.174652 2.172302 0.000000 26 H 3.150374 2.170286 2.448087 3.071825 1.106002 27 H 4.123100 2.173009 2.505463 2.448474 1.103194 28 C 3.921225 2.634510 3.562060 2.945248 1.565804 29 H 4.857908 3.251185 4.158280 3.228229 2.211419 30 H 4.409011 3.465385 4.269991 3.960832 2.192977 26 27 28 29 30 26 H 0.000000 27 H 1.774123 0.000000 28 C 2.177603 2.190449 0.000000 29 H 2.997596 2.342411 1.103574 0.000000 30 H 2.294545 2.774888 1.103746 1.767425 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.207824 -0.993132 -0.891144 2 6 0 -1.085656 -0.750973 -0.991583 3 6 0 -0.512474 0.464152 -0.584958 4 6 0 0.857661 0.395779 -0.833516 5 1 0 1.810784 -1.384961 -1.697094 6 1 0 -0.819280 -1.261065 -1.912471 7 6 0 -2.309125 -1.275772 -0.306028 8 1 0 -3.125329 -1.403441 -1.047650 9 1 0 -2.100360 -2.291681 0.087592 10 6 0 -2.788411 -0.360605 0.835631 11 1 0 -3.825128 -0.619539 1.115753 12 1 0 -2.169067 -0.535071 1.736594 13 6 0 -2.702851 1.119653 0.432074 14 1 0 -3.127762 1.757666 1.227397 15 1 0 -3.321216 1.292553 -0.469677 16 6 0 -1.248848 1.533690 0.148970 17 1 0 -1.227339 2.475027 -0.435819 18 1 0 -0.724005 1.754877 1.101117 19 6 0 1.989154 1.328626 -0.618876 20 1 0 2.536804 1.557672 -1.550972 21 1 0 1.640775 2.294281 -0.211969 22 6 0 2.936486 0.603374 0.390073 23 1 0 3.402736 1.352860 1.052232 24 1 0 3.756597 0.130580 -0.181696 25 6 0 2.253203 -0.481166 1.262073 26 1 0 1.564105 0.020287 1.967005 27 1 0 3.023193 -0.984390 1.871103 28 6 0 1.436677 -1.560875 0.475146 29 1 0 1.998047 -2.509300 0.418306 30 1 0 0.504609 -1.782874 1.023069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7304646 0.6674981 0.5970393 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5882419590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003756 -0.001786 -0.002064 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903835997838E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0021 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 -0.000337862 -0.000520760 0.000178228 2 6 -0.000668371 -0.000326004 0.000793379 3 6 0.001964131 -0.000442828 -0.001412523 4 6 0.000020772 0.000389655 0.000352564 5 1 0.000052302 0.000006477 -0.000020742 6 1 0.000263005 0.000440620 0.000118283 7 6 -0.000156932 0.000405896 0.000164603 8 1 0.000119191 0.000015067 -0.000104362 9 1 -0.000014595 -0.000127174 0.000183252 10 6 0.000304624 0.000049629 -0.000325639 11 1 0.000045189 -0.000001839 -0.000014903 12 1 -0.000009316 0.000110638 -0.000148975 13 6 -0.000307252 -0.000270785 0.000269730 14 1 -0.000083802 -0.000089913 0.000026456 15 1 -0.000040493 0.000051785 -0.000014532 16 6 -0.000924673 0.000060890 0.000476708 17 1 0.000095332 -0.000039462 -0.000074105 18 1 -0.000065163 0.000048611 0.000149024 19 6 0.000045134 -0.000054898 -0.000283336 20 1 -0.000073745 0.000104761 -0.000026964 21 1 0.000050623 -0.000039396 0.000096181 22 6 0.000069782 -0.000050283 0.000027157 23 1 -0.000001826 0.000001565 0.000027317 24 1 0.000025388 0.000012999 0.000009726 25 6 -0.000145226 0.000039353 -0.000170899 26 1 -0.000003807 0.000045624 -0.000037290 27 1 -0.000024988 -0.000034302 0.000023185 28 6 -0.000025550 0.000256193 -0.000308065 29 1 0.000021328 0.000030338 -0.000037369 30 1 -0.000193199 -0.000072456 0.000083912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964131 RMS 0.000341959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151331 RMS 0.000211827 Search for a saddle point. Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10490 0.00070 0.00117 0.00228 0.00316 Eigenvalues --- 0.00885 0.01052 0.01409 0.01424 0.02075 Eigenvalues --- 0.02582 0.02788 0.03068 0.03070 0.03148 Eigenvalues --- 0.03160 0.03213 0.03327 0.03373 0.03384 Eigenvalues --- 0.03465 0.03667 0.04062 0.04105 0.04618 Eigenvalues --- 0.04732 0.05473 0.05755 0.06109 0.06577 Eigenvalues --- 0.06657 0.06691 0.06801 0.07045 0.07117 Eigenvalues --- 0.07159 0.07257 0.07423 0.07796 0.08549 Eigenvalues --- 0.08678 0.09356 0.09542 0.09587 0.09675 Eigenvalues --- 0.11399 0.12618 0.13030 0.14838 0.15269 Eigenvalues --- 0.16738 0.16873 0.17551 0.23909 0.24317 Eigenvalues --- 0.24411 0.24460 0.25052 0.25142 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25876 0.26009 0.27332 0.27379 0.27465 Eigenvalues --- 0.27498 0.30500 0.30856 0.33483 0.33657 Eigenvalues --- 0.34417 0.34533 0.36413 0.36973 0.41726 Eigenvalues --- 0.42268 0.48581 0.60806 0.65843 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38986 0.34826 0.26911 -0.26657 -0.23643 D12 D23 D24 D3 D28 1 0.21743 0.19831 0.18731 0.18101 -0.17098 RFO step: Lambda0=4.848624435D-06 Lambda=-5.25031969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01103088 RMS(Int)= 0.00004528 Iteration 2 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00004 0.00000 0.00061 0.00061 2.70959 R2 2.04112 0.00004 0.00000 0.00026 0.00026 2.04138 R3 2.82920 -0.00054 0.00000 -0.00195 -0.00195 2.82725 R4 2.65263 -0.00039 0.00000 -0.00108 -0.00107 2.65157 R5 2.05206 -0.00019 0.00000 0.00026 0.00026 2.05232 R6 2.82972 -0.00021 0.00000 -0.00187 -0.00187 2.82785 R7 2.63461 -0.00047 0.00000 -0.00044 -0.00044 2.63418 R8 2.81867 0.00113 0.00000 0.00544 0.00544 2.82411 R9 2.80072 -0.00006 0.00000 -0.00071 -0.00070 2.80002 R10 2.09793 -0.00003 0.00000 -0.00013 -0.00013 2.09780 R11 2.09631 0.00015 0.00000 0.00112 0.00112 2.09743 R12 2.90958 -0.00046 0.00000 -0.00217 -0.00217 2.90741 R13 2.08752 -0.00004 0.00000 -0.00010 -0.00010 2.08743 R14 2.09219 -0.00014 0.00000 -0.00022 -0.00022 2.09198 R15 2.90388 -0.00033 0.00000 -0.00159 -0.00160 2.90228 R16 2.08740 0.00002 0.00000 -0.00008 -0.00008 2.08731 R17 2.09191 0.00004 0.00000 0.00019 0.00019 2.09209 R18 2.90656 0.00025 0.00000 0.00064 0.00064 2.90719 R19 2.09458 -0.00002 0.00000 -0.00035 -0.00035 2.09422 R20 2.09663 0.00010 0.00000 0.00016 0.00016 2.09680 R21 2.08829 0.00003 0.00000 -0.00036 -0.00036 2.08793 R22 2.08678 0.00000 0.00000 0.00049 0.00049 2.08728 R23 2.95270 0.00003 0.00000 0.00045 0.00045 2.95315 R24 2.08519 0.00002 0.00000 0.00020 0.00020 2.08540 R25 2.08987 0.00001 0.00000 -0.00020 -0.00020 2.08966 R26 2.92968 0.00003 0.00000 0.00047 0.00046 2.93014 R27 2.09004 -0.00001 0.00000 -0.00014 -0.00014 2.08990 R28 2.08473 0.00000 0.00000 0.00017 0.00017 2.08491 R29 2.95894 -0.00005 0.00000 0.00025 0.00025 2.95919 R30 2.08545 0.00000 0.00000 -0.00014 -0.00014 2.08531 R31 2.08578 0.00022 0.00000 0.00114 0.00114 2.08691 A1 2.11511 0.00006 0.00000 -0.00067 -0.00066 2.11445 A2 1.94772 -0.00020 0.00000 -0.00179 -0.00181 1.94591 A3 2.04660 0.00012 0.00000 0.00044 0.00045 2.04705 A4 2.15571 -0.00068 0.00000 -0.00861 -0.00862 2.14708 A5 2.09947 0.00047 0.00000 0.00617 0.00617 2.10564 A6 2.00871 0.00024 0.00000 0.00281 0.00281 2.01152 A7 1.88304 -0.00042 0.00000 0.00347 0.00347 1.88651 A8 2.16719 -0.00074 0.00000 -0.00869 -0.00869 2.15850 A9 2.22442 0.00115 0.00000 0.00532 0.00532 2.22974 A10 1.86998 -0.00102 0.00000 -0.00226 -0.00226 1.86771 A11 2.01436 0.00038 0.00000 0.00072 0.00071 2.01508 A12 2.33727 0.00068 0.00000 0.00313 0.00313 2.34040 A13 1.91258 -0.00005 0.00000 -0.00103 -0.00103 1.91155 A14 1.90672 -0.00001 0.00000 0.00113 0.00113 1.90785 A15 1.96654 0.00008 0.00000 -0.00097 -0.00098 1.96556 A16 1.84427 0.00003 0.00000 -0.00003 -0.00003 1.84424 A17 1.91222 0.00001 0.00000 0.00316 0.00317 1.91539 A18 1.91752 -0.00007 0.00000 -0.00221 -0.00221 1.91530 A19 1.91861 -0.00003 0.00000 0.00058 0.00058 1.91919 A20 1.91304 -0.00002 0.00000 -0.00041 -0.00042 1.91262 A21 1.93961 0.00007 0.00000 -0.00016 -0.00016 1.93945 A22 1.85637 0.00004 0.00000 0.00042 0.00042 1.85678 A23 1.92266 -0.00009 0.00000 0.00101 0.00100 1.92366 A24 1.91173 0.00002 0.00000 -0.00142 -0.00142 1.91031 A25 1.92398 -0.00001 0.00000 0.00037 0.00036 1.92434 A26 1.91058 0.00002 0.00000 0.00166 0.00167 1.91225 A27 1.93937 -0.00010 0.00000 -0.00328 -0.00329 1.93608 A28 1.85607 -0.00003 0.00000 -0.00049 -0.00050 1.85558 A29 1.91845 0.00011 0.00000 0.00166 0.00167 1.92012 A30 1.91355 0.00001 0.00000 0.00024 0.00023 1.91378 A31 1.94362 0.00019 0.00000 0.00280 0.00278 1.94640 A32 1.91749 -0.00013 0.00000 -0.00323 -0.00323 1.91426 A33 1.90888 0.00002 0.00000 0.00038 0.00039 1.90928 A34 1.92205 0.00002 0.00000 0.00105 0.00106 1.92310 A35 1.92079 -0.00014 0.00000 -0.00167 -0.00167 1.91912 A36 1.84864 0.00003 0.00000 0.00052 0.00052 1.84916 A37 1.96780 0.00005 0.00000 0.00165 0.00165 1.96945 A38 1.94219 0.00011 0.00000 -0.00105 -0.00105 1.94114 A39 1.83821 -0.00024 0.00000 -0.00046 -0.00046 1.83775 A40 1.86074 -0.00004 0.00000 -0.00005 -0.00005 1.86070 A41 1.91813 0.00019 0.00000 0.00280 0.00280 1.92093 A42 1.93824 -0.00006 0.00000 -0.00293 -0.00293 1.93531 A43 1.90541 0.00004 0.00000 -0.00059 -0.00059 1.90482 A44 1.89041 0.00010 0.00000 0.00086 0.00086 1.89127 A45 2.00500 -0.00021 0.00000 -0.00007 -0.00007 2.00493 A46 1.86219 -0.00004 0.00000 -0.00009 -0.00009 1.86210 A47 1.90061 0.00003 0.00000 -0.00092 -0.00092 1.89969 A48 1.89501 0.00009 0.00000 0.00083 0.00083 1.89584 A49 1.89223 -0.00013 0.00000 -0.00064 -0.00064 1.89159 A50 1.89864 -0.00001 0.00000 -0.00068 -0.00067 1.89797 A51 2.01478 0.00024 0.00000 0.00232 0.00230 2.01708 A52 1.86483 0.00004 0.00000 0.00001 0.00001 1.86484 A53 1.88395 -0.00002 0.00000 0.00012 0.00013 1.88407 A54 1.90379 -0.00012 0.00000 -0.00127 -0.00126 1.90254 A55 1.85133 -0.00005 0.00000 -0.00166 -0.00169 1.84964 A56 1.93548 -0.00002 0.00000 0.00139 0.00140 1.93688 A57 1.98255 0.00001 0.00000 -0.00024 -0.00023 1.98232 A58 1.93182 0.00003 0.00000 0.00005 0.00006 1.93188 A59 1.90664 0.00002 0.00000 0.00004 0.00005 1.90669 A60 1.85696 0.00001 0.00000 0.00042 0.00042 1.85738 D1 2.30352 -0.00005 0.00000 0.00236 0.00236 2.30588 D2 -1.15511 0.00020 0.00000 0.00692 0.00692 -1.14820 D3 -1.45533 -0.00006 0.00000 -0.00069 -0.00069 -1.45602 D4 1.36922 0.00019 0.00000 0.00387 0.00387 1.37309 D5 -0.73495 0.00004 0.00000 -0.01050 -0.01049 -0.74544 D6 -2.83336 0.00004 0.00000 -0.01032 -0.01031 -2.84367 D7 1.35955 0.00003 0.00000 -0.01170 -0.01170 1.34785 D8 1.81585 0.00001 0.00000 -0.01380 -0.01380 1.80205 D9 -0.28257 0.00002 0.00000 -0.01362 -0.01362 -0.29619 D10 -2.37284 0.00001 0.00000 -0.01500 -0.01501 -2.38785 D11 -0.74191 0.00019 0.00000 0.00488 0.00487 -0.73705 D12 2.53079 0.00020 0.00000 0.00351 0.00349 2.53429 D13 2.61998 0.00003 0.00000 0.00244 0.00244 2.62242 D14 -0.39049 0.00003 0.00000 0.00107 0.00106 -0.38943 D15 2.11934 0.00017 0.00000 0.00867 0.00867 2.12801 D16 -2.15095 0.00017 0.00000 0.00869 0.00870 -2.14225 D17 -0.01451 0.00013 0.00000 0.00602 0.00601 -0.00850 D18 -0.81969 0.00013 0.00000 0.00787 0.00786 -0.81183 D19 1.19321 0.00013 0.00000 0.00790 0.00789 1.20110 D20 -2.95354 0.00009 0.00000 0.00522 0.00520 -2.94833 D21 -0.38982 0.00032 0.00000 0.00231 0.00230 -0.38752 D22 -3.12981 0.00020 0.00000 -0.00247 -0.00247 -3.13228 D23 2.61510 0.00013 0.00000 0.00237 0.00237 2.61747 D24 -0.12490 0.00001 0.00000 -0.00241 -0.00240 -0.12730 D25 0.02445 -0.00008 0.00000 -0.00920 -0.00920 0.01525 D26 -2.10982 -0.00015 0.00000 -0.01019 -0.01018 -2.12000 D27 2.15124 -0.00012 0.00000 -0.00921 -0.00921 2.14204 D28 -2.95977 0.00008 0.00000 -0.01038 -0.01039 -2.97016 D29 1.18914 0.00001 0.00000 -0.01137 -0.01137 1.17777 D30 -0.83298 0.00004 0.00000 -0.01039 -0.01039 -0.84337 D31 1.42613 0.00007 0.00000 0.00818 0.00818 1.43431 D32 -2.76729 0.00012 0.00000 0.00852 0.00852 -2.75877 D33 -0.66546 -0.00004 0.00000 0.00414 0.00414 -0.66131 D34 -2.14181 -0.00003 0.00000 0.01282 0.01282 -2.12899 D35 -0.05204 0.00003 0.00000 0.01315 0.01316 -0.03889 D36 2.04979 -0.00013 0.00000 0.00878 0.00878 2.05857 D37 2.86144 0.00005 0.00000 -0.00041 -0.00040 2.86104 D38 -1.38725 0.00008 0.00000 0.00019 0.00020 -1.38705 D39 0.72833 0.00014 0.00000 -0.00197 -0.00197 0.72636 D40 0.72739 0.00005 0.00000 -0.00069 -0.00069 0.72670 D41 2.76188 0.00007 0.00000 -0.00010 -0.00010 2.76179 D42 -1.40572 0.00013 0.00000 -0.00226 -0.00226 -1.40798 D43 -1.29139 0.00005 0.00000 -0.00121 -0.00121 -1.29260 D44 0.74311 0.00007 0.00000 -0.00062 -0.00062 0.74249 D45 2.85869 0.00013 0.00000 -0.00278 -0.00278 2.85591 D46 3.05957 -0.00007 0.00000 -0.00421 -0.00420 3.05537 D47 1.02376 -0.00004 0.00000 -0.00480 -0.00479 1.01897 D48 -1.09231 0.00000 0.00000 -0.00408 -0.00406 -1.09637 D49 0.92881 -0.00002 0.00000 -0.00553 -0.00552 0.92328 D50 -1.10700 0.00001 0.00000 -0.00612 -0.00612 -1.11312 D51 3.06011 0.00005 0.00000 -0.00539 -0.00538 3.05473 D52 -1.10727 -0.00003 0.00000 -0.00578 -0.00578 -1.11304 D53 3.14011 0.00000 0.00000 -0.00637 -0.00637 3.13374 D54 1.02404 0.00004 0.00000 -0.00565 -0.00564 1.01840 D55 0.69859 -0.00003 0.00000 0.00903 0.00904 0.70763 D56 2.83023 -0.00005 0.00000 0.00755 0.00756 2.83779 D57 -1.42128 -0.00008 0.00000 0.00782 0.00782 -1.41345 D58 2.83311 -0.00003 0.00000 0.00842 0.00843 2.84154 D59 -1.31844 -0.00005 0.00000 0.00695 0.00695 -1.31149 D60 0.71324 -0.00008 0.00000 0.00721 0.00721 0.72045 D61 -1.41573 0.00000 0.00000 0.00892 0.00894 -1.40680 D62 0.71591 -0.00002 0.00000 0.00745 0.00745 0.72336 D63 2.74758 -0.00005 0.00000 0.00771 0.00772 2.75530 D64 -2.53847 0.00005 0.00000 -0.00078 -0.00078 -2.53925 D65 1.72338 0.00001 0.00000 -0.00083 -0.00083 1.72255 D66 -0.39820 -0.00003 0.00000 -0.00249 -0.00249 -0.40069 D67 1.62057 0.00003 0.00000 -0.00401 -0.00401 1.61655 D68 -0.40077 -0.00001 0.00000 -0.00406 -0.00406 -0.40483 D69 -2.52235 -0.00005 0.00000 -0.00572 -0.00572 -2.52808 D70 -0.43403 0.00000 0.00000 -0.00392 -0.00391 -0.43795 D71 -2.45537 -0.00003 0.00000 -0.00396 -0.00396 -2.45934 D72 1.70623 -0.00008 0.00000 -0.00563 -0.00562 1.70061 D73 -1.20293 0.00004 0.00000 -0.00630 -0.00630 -1.20923 D74 3.05842 0.00007 0.00000 -0.00560 -0.00561 3.05281 D75 0.91229 0.00007 0.00000 -0.00506 -0.00506 0.90723 D76 0.93991 -0.00003 0.00000 -0.00783 -0.00783 0.93208 D77 -1.08192 0.00000 0.00000 -0.00714 -0.00714 -1.08906 D78 3.05514 0.00000 0.00000 -0.00659 -0.00659 3.04855 D79 2.96118 -0.00001 0.00000 -0.00799 -0.00798 2.95320 D80 0.93934 0.00002 0.00000 -0.00729 -0.00729 0.93205 D81 -1.20678 0.00002 0.00000 -0.00674 -0.00674 -1.21353 D82 -0.29548 0.00005 0.00000 0.01139 0.01139 -0.28409 D83 1.80531 0.00001 0.00000 0.01209 0.01209 1.81740 D84 -2.43876 0.00006 0.00000 0.01265 0.01266 -2.42611 D85 1.82421 0.00002 0.00000 0.01221 0.01220 1.83642 D86 -2.35818 -0.00002 0.00000 0.01290 0.01290 -2.34528 D87 -0.31907 0.00003 0.00000 0.01347 0.01347 -0.30560 D88 -2.43887 -0.00001 0.00000 0.01162 0.01162 -2.42725 D89 -0.33808 -0.00005 0.00000 0.01232 0.01232 -0.32576 D90 1.70103 0.00000 0.00000 0.01289 0.01289 1.71392 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.050488 0.001800 NO RMS Displacement 0.011023 0.001200 NO Predicted change in Energy=-2.399613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260709 -0.708121 -1.070972 2 6 0 -1.045243 -0.802826 -1.001905 3 6 0 -0.618495 0.432201 -0.490613 4 6 0 0.724209 0.598813 -0.825976 5 1 0 1.851447 -0.913550 -1.951751 6 1 0 -0.773334 -1.159684 -1.990944 7 6 0 -2.127302 -1.578407 -0.318576 8 1 0 -2.963908 -1.751543 -1.027412 9 1 0 -1.745304 -2.586321 -0.053831 10 6 0 -2.653226 -0.873892 0.944022 11 1 0 -3.619136 -1.315511 1.247621 12 1 0 -1.953172 -1.046409 1.784062 13 6 0 -2.809922 0.635987 0.710656 14 1 0 -3.270410 1.113684 1.593723 15 1 0 -3.503470 0.810475 -0.134442 16 6 0 -1.450442 1.289217 0.407602 17 1 0 -1.599388 2.283662 -0.058270 18 1 0 -0.900262 1.474803 1.353128 19 6 0 1.725670 1.661384 -0.574046 20 1 0 2.153782 2.076489 -1.504193 21 1 0 1.278955 2.509914 -0.025914 22 6 0 2.846737 0.978577 0.273975 23 1 0 3.255899 1.711741 0.990123 24 1 0 3.675118 0.700002 -0.403504 25 6 0 2.397483 -0.284921 1.052432 26 1 0 1.711917 0.029276 1.861353 27 1 0 3.280165 -0.734692 1.538043 28 6 0 1.670139 -1.379972 0.201562 29 1 0 2.345134 -2.229439 0.000312 30 1 0 0.821293 -1.785918 0.779707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308929 0.000000 3 C 2.273447 1.403148 0.000000 4 C 1.433852 2.264178 1.393945 0.000000 5 H 1.080252 3.050456 3.169635 2.196651 0.000000 6 H 2.277628 1.086039 2.192958 2.586909 2.636588 7 C 3.578005 1.496435 2.519651 3.623377 4.351982 8 H 4.351783 2.140558 3.249285 4.378009 4.974362 9 H 3.687591 2.137706 3.251454 4.103631 4.397372 10 C 4.405288 2.525330 2.811438 4.087643 5.355292 11 H 5.436698 3.456608 3.883272 5.179681 6.350184 12 H 4.312156 2.940285 3.023540 4.085025 5.333768 13 C 4.642290 2.849059 2.507374 3.853920 5.587293 14 H 5.563327 3.919395 3.441152 4.698619 6.550838 15 H 5.087300 3.065634 2.931387 4.289090 5.911854 16 C 3.677755 2.554905 1.494457 2.593739 4.617489 17 H 4.261043 3.274741 2.139388 2.971059 5.071065 18 H 3.912954 3.279449 2.136771 2.855654 4.919183 19 C 2.465294 3.732740 2.648199 1.481704 2.923042 20 H 2.956234 4.333187 3.378839 2.164991 3.038429 21 H 3.383523 4.162775 2.851868 2.144796 3.969471 22 C 2.677558 4.466405 3.590398 2.420586 3.086196 23 H 3.752949 5.365729 4.340591 3.308516 4.185602 24 H 2.873621 4.989828 4.302839 2.982715 2.885550 25 C 2.445445 4.042387 3.462857 2.666318 3.117443 26 H 3.057102 4.061104 3.335403 2.919191 3.930414 27 H 3.299374 5.016487 4.547157 3.728235 3.775168 28 C 1.496115 3.025678 3.000154 2.422026 2.210696 29 H 2.153610 3.812391 4.013531 3.362909 2.405377 30 H 2.186263 2.761262 2.933727 2.876558 3.046819 6 7 8 9 10 6 H 0.000000 7 C 2.192116 0.000000 8 H 2.465219 1.110106 0.000000 9 H 2.594692 1.109911 1.769098 0.000000 10 C 3.497098 1.538535 2.180217 2.180010 0.000000 11 H 4.314067 2.178911 2.407328 2.611509 1.104619 12 H 3.956705 2.175874 3.069722 2.406738 1.107026 13 C 3.830243 2.535513 2.957177 3.478667 1.535822 14 H 4.924776 3.494414 3.895359 4.327865 2.180249 15 H 3.844706 2.763059 2.766308 3.825685 2.173267 16 C 3.494082 3.034591 3.687285 3.914034 2.532484 17 H 4.034132 3.906665 4.368528 4.872171 3.476394 18 H 4.259043 3.690841 4.509425 4.380223 2.959158 19 C 4.026294 5.040526 5.817710 5.510107 5.282696 20 H 4.390644 5.752534 6.408737 6.248858 6.148645 21 H 4.641032 5.329410 6.096302 5.926089 5.277591 22 C 4.775661 5.624087 6.550631 5.822611 5.842106 23 H 5.776380 6.443339 7.399377 6.676467 6.450224 24 H 5.076133 6.234296 7.104647 6.348478 6.658897 25 C 4.481231 4.901679 5.934749 4.866513 5.086090 26 H 4.736062 4.698546 5.777510 4.739373 4.551009 27 H 5.391218 5.779238 6.826712 5.587302 5.964677 28 C 3.290314 3.838030 4.808620 3.631219 4.415750 29 H 3.851535 4.530808 5.428677 4.106335 5.264191 30 H 3.257531 3.153332 4.194592 2.814756 3.595980 11 12 13 14 15 11 H 0.000000 12 H 1.770769 0.000000 13 C 2.179795 2.171791 0.000000 14 H 2.478383 2.537192 1.104559 0.000000 15 H 2.538364 3.087409 1.107089 1.769973 0.000000 16 C 3.491916 2.757268 1.538420 2.179444 2.176678 17 H 4.328832 3.822136 2.184370 2.624928 2.408654 18 H 3.897340 2.766014 2.182471 2.409542 3.070975 19 C 6.383363 5.140689 4.824260 5.473573 5.316126 20 H 7.239112 6.118185 5.623074 6.320280 5.956804 21 H 6.344058 5.135182 4.557746 5.026868 5.076560 22 C 6.929527 5.424026 5.683823 6.259351 6.365547 23 H 7.516427 5.947449 6.166809 6.581391 6.911295 24 H 7.745622 6.285940 6.580364 7.238812 7.184478 25 C 6.107367 4.476980 5.299240 5.862943 6.117991 26 H 5.532201 3.820464 4.705234 5.105991 5.638593 27 H 6.929795 5.248382 6.297022 6.806587 7.155589 28 C 5.392108 3.967865 4.939049 5.706614 5.628249 29 H 6.161458 4.801746 5.940527 6.726794 6.592830 30 H 4.489726 3.041917 4.365331 5.080585 5.126451 16 17 18 19 20 16 C 0.000000 17 H 1.108216 0.000000 18 H 1.109576 1.770614 0.000000 19 C 3.345120 3.421880 3.262565 0.000000 20 H 4.155140 4.027394 4.225340 1.104883 0.000000 21 H 3.021199 2.887402 2.778885 1.104539 1.771578 22 C 4.310464 4.645607 3.930752 1.562741 2.201699 23 H 4.761040 5.000003 4.178707 2.188781 2.751239 24 H 5.222685 5.517932 4.961872 2.180296 2.328239 25 C 4.207166 4.879165 3.749956 2.623903 3.488836 26 H 3.701534 4.442066 3.028418 2.931745 3.963991 27 H 5.268088 5.955562 4.732022 3.552261 4.292631 28 C 4.111575 4.917269 4.010337 3.139187 3.884667 29 H 5.191650 5.994228 5.107261 3.981472 4.565213 30 H 3.841315 4.808678 3.731603 3.812405 4.680803 21 22 23 24 25 21 H 0.000000 22 C 2.211983 0.000000 23 H 2.361720 1.103545 0.000000 24 H 3.026541 1.105801 1.772443 0.000000 25 C 3.197661 1.550564 2.174262 2.173056 0.000000 26 H 3.146871 2.169967 2.444097 3.071418 1.105926 27 H 4.120470 2.172790 2.507157 2.446209 1.103286 28 C 3.916119 2.636737 3.563026 2.951668 1.565934 29 H 4.857869 3.258506 4.164387 3.242461 2.211527 30 H 4.394617 3.464191 4.266755 3.965363 2.193570 26 27 28 29 30 26 H 0.000000 27 H 1.774142 0.000000 28 C 2.177759 2.189693 0.000000 29 H 2.994367 2.339481 1.103501 0.000000 30 H 2.293054 2.779605 1.104347 1.768123 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.208389 -0.987851 -0.891385 2 6 0 -1.085899 -0.746342 -0.986627 3 6 0 -0.510702 0.466433 -0.577790 4 6 0 0.859286 0.401350 -0.826748 5 1 0 1.812908 -1.375116 -1.698557 6 1 0 -0.812264 -1.249812 -1.909190 7 6 0 -2.310020 -1.276759 -0.308761 8 1 0 -3.119702 -1.410246 -1.056377 9 1 0 -2.098955 -2.291281 0.088857 10 6 0 -2.798699 -0.363942 0.829240 11 1 0 -3.835914 -0.626277 1.104100 12 1 0 -2.183110 -0.535811 1.733130 13 6 0 -2.714366 1.115802 0.426755 14 1 0 -3.149849 1.752565 1.217285 15 1 0 -3.322940 1.288104 -0.481868 16 6 0 -1.257151 1.530499 0.159761 17 1 0 -1.228300 2.475562 -0.418310 18 1 0 -0.742320 1.744105 1.119178 19 6 0 1.991362 1.333239 -0.613595 20 1 0 2.530835 1.573409 -1.547433 21 1 0 1.644587 2.294004 -0.193257 22 6 0 2.945927 0.600949 0.383759 23 1 0 3.416801 1.346432 1.047343 24 1 0 3.762082 0.131561 -0.196210 25 6 0 2.268016 -0.487838 1.255096 26 1 0 1.590368 0.011506 1.972398 27 1 0 3.043469 -0.999056 1.850554 28 6 0 1.437071 -1.559589 0.472133 29 1 0 1.988522 -2.513594 0.413046 30 1 0 0.504493 -1.771761 1.024277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7372930 0.6648771 0.5944204 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4378906853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001711 -0.000058 -0.000345 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903730506394E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0021 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 0.000051248 0.000219757 -0.000041851 2 6 0.000356111 -0.000122266 -0.000407480 3 6 -0.000582212 0.000382122 0.000760024 4 6 -0.000259298 -0.000089419 -0.000121481 5 1 -0.000018171 -0.000048388 -0.000024716 6 1 -0.000119967 -0.000167649 -0.000069949 7 6 0.000101214 -0.000094874 -0.000012200 8 1 -0.000046904 0.000019763 0.000035672 9 1 0.000008847 -0.000003011 -0.000080317 10 6 -0.000146977 -0.000056848 0.000107911 11 1 -0.000011067 -0.000010431 0.000008920 12 1 0.000012597 -0.000032529 0.000053763 13 6 0.000118095 0.000126671 -0.000154806 14 1 0.000048739 0.000016550 0.000009133 15 1 0.000001486 0.000005014 0.000024714 16 6 0.000366161 -0.000010025 -0.000246181 17 1 -0.000033230 0.000007940 0.000006190 18 1 0.000017932 -0.000003710 -0.000066253 19 6 0.000001646 -0.000017159 0.000221005 20 1 0.000037779 -0.000040738 0.000011441 21 1 -0.000026831 0.000023492 -0.000048842 22 6 -0.000023069 -0.000039086 -0.000048518 23 1 0.000033678 -0.000009846 -0.000014662 24 1 -0.000031845 -0.000020807 -0.000026759 25 6 0.000070995 0.000020516 0.000060195 26 1 -0.000042689 0.000020295 -0.000039027 27 1 -0.000016080 0.000023488 0.000062046 28 6 0.000067566 -0.000089599 0.000071841 29 1 0.000007581 -0.000002512 -0.000016842 30 1 0.000056666 -0.000006712 -0.000012966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760024 RMS 0.000148906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513460 RMS 0.000079669 Search for a saddle point. Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10267 -0.00101 0.00110 0.00225 0.00307 Eigenvalues --- 0.00884 0.01060 0.01419 0.01430 0.02080 Eigenvalues --- 0.02601 0.02795 0.03068 0.03070 0.03149 Eigenvalues --- 0.03160 0.03214 0.03329 0.03374 0.03385 Eigenvalues --- 0.03466 0.03668 0.04062 0.04108 0.04619 Eigenvalues --- 0.04730 0.05474 0.05769 0.06111 0.06582 Eigenvalues --- 0.06658 0.06692 0.06802 0.07061 0.07119 Eigenvalues --- 0.07160 0.07258 0.07441 0.07838 0.08555 Eigenvalues --- 0.08703 0.09389 0.09542 0.09594 0.09687 Eigenvalues --- 0.11382 0.12712 0.13148 0.14832 0.15338 Eigenvalues --- 0.16723 0.16888 0.17439 0.23911 0.24322 Eigenvalues --- 0.24426 0.24475 0.25052 0.25143 0.25310 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25882 0.26020 0.27331 0.27379 0.27466 Eigenvalues --- 0.27508 0.30503 0.30859 0.33498 0.33684 Eigenvalues --- 0.34424 0.34532 0.36445 0.36985 0.41730 Eigenvalues --- 0.42278 0.48624 0.60818 0.65851 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38925 0.34733 0.26788 -0.26739 -0.23544 D12 D23 D24 D3 D28 1 0.21681 0.19989 0.19036 0.18092 -0.17206 RFO step: Lambda0=9.577817844D-10 Lambda=-1.01714954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08737682 RMS(Int)= 0.00384409 Iteration 2 RMS(Cart)= 0.00515075 RMS(Int)= 0.00048537 Iteration 3 RMS(Cart)= 0.00001475 RMS(Int)= 0.00048522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70959 -0.00001 0.00000 0.00149 0.00192 2.71150 R2 2.04138 0.00002 0.00000 -0.00118 -0.00118 2.04020 R3 2.82725 0.00016 0.00000 0.00313 0.00283 2.83008 R4 2.65157 0.00033 0.00000 -0.00532 -0.00528 2.64628 R5 2.05232 0.00009 0.00000 -0.00031 -0.00031 2.05200 R6 2.82785 0.00004 0.00000 -0.00342 -0.00332 2.82453 R7 2.63418 -0.00010 0.00000 0.00349 0.00349 2.63766 R8 2.82411 -0.00051 0.00000 0.00898 0.00894 2.83305 R9 2.80002 0.00001 0.00000 0.00005 0.00037 2.80039 R10 2.09780 0.00001 0.00000 0.00001 0.00001 2.09781 R11 2.09743 -0.00001 0.00000 0.00104 0.00104 2.09847 R12 2.90741 0.00018 0.00000 -0.00385 -0.00380 2.90361 R13 2.08743 0.00002 0.00000 0.00101 0.00101 2.08844 R14 2.09198 0.00005 0.00000 -0.00086 -0.00086 2.09111 R15 2.90228 0.00018 0.00000 -0.00365 -0.00371 2.89858 R16 2.08731 -0.00001 0.00000 0.00129 0.00129 2.08860 R17 2.09209 -0.00002 0.00000 0.00025 0.00025 2.09234 R18 2.90719 -0.00009 0.00000 0.00189 0.00179 2.90898 R19 2.09422 0.00001 0.00000 0.00096 0.00096 2.09519 R20 2.09680 -0.00005 0.00000 -0.00042 -0.00042 2.09637 R21 2.08793 -0.00001 0.00000 -0.00048 -0.00048 2.08745 R22 2.08728 0.00000 0.00000 -0.00120 -0.00120 2.08608 R23 2.95315 -0.00003 0.00000 0.00299 0.00314 2.95629 R24 2.08540 0.00000 0.00000 -0.00127 -0.00127 2.08413 R25 2.08966 0.00000 0.00000 -0.00087 -0.00087 2.08880 R26 2.93014 -0.00005 0.00000 -0.00038 -0.00038 2.92976 R27 2.08990 0.00000 0.00000 0.00155 0.00155 2.09145 R28 2.08491 0.00000 0.00000 -0.00142 -0.00142 2.08349 R29 2.95919 0.00002 0.00000 -0.00434 -0.00490 2.95428 R30 2.08531 0.00001 0.00000 0.00288 0.00288 2.08819 R31 2.08691 -0.00005 0.00000 -0.00113 -0.00113 2.08579 A1 2.11445 0.00001 0.00000 0.00028 0.00128 2.11572 A2 1.94591 0.00006 0.00000 0.00699 0.00481 1.95072 A3 2.04705 -0.00005 0.00000 0.00039 0.00101 2.04805 A4 2.14708 0.00031 0.00000 -0.01169 -0.01160 2.13548 A5 2.10564 -0.00026 0.00000 0.00829 0.00803 2.11368 A6 2.01152 -0.00006 0.00000 0.00557 0.00566 2.01717 A7 1.88651 -0.00006 0.00000 0.00509 0.00528 1.89179 A8 2.15850 0.00036 0.00000 -0.01024 -0.01065 2.14786 A9 2.22974 -0.00030 0.00000 0.00390 0.00407 2.23381 A10 1.86771 0.00024 0.00000 -0.00767 -0.00753 1.86019 A11 2.01508 -0.00013 0.00000 0.00695 0.00648 2.02156 A12 2.34040 -0.00012 0.00000 -0.00760 -0.00769 2.33271 A13 1.91155 0.00000 0.00000 -0.00112 -0.00112 1.91043 A14 1.90785 0.00000 0.00000 0.00087 0.00099 1.90884 A15 1.96556 -0.00001 0.00000 -0.00046 -0.00065 1.96490 A16 1.84424 -0.00001 0.00000 0.00044 0.00041 1.84466 A17 1.91539 -0.00002 0.00000 0.00360 0.00365 1.91904 A18 1.91530 0.00003 0.00000 -0.00328 -0.00322 1.91209 A19 1.91919 0.00000 0.00000 -0.00361 -0.00349 1.91570 A20 1.91262 0.00000 0.00000 0.00125 0.00135 1.91397 A21 1.93945 0.00000 0.00000 0.00567 0.00529 1.94474 A22 1.85678 -0.00001 0.00000 0.00097 0.00091 1.85769 A23 1.92366 0.00004 0.00000 -0.00386 -0.00368 1.91998 A24 1.91031 -0.00002 0.00000 -0.00061 -0.00057 1.90974 A25 1.92434 0.00000 0.00000 -0.00535 -0.00510 1.91925 A26 1.91225 0.00000 0.00000 0.00024 0.00034 1.91258 A27 1.93608 0.00004 0.00000 0.01075 0.01013 1.94621 A28 1.85558 0.00001 0.00000 -0.00167 -0.00177 1.85381 A29 1.92012 -0.00005 0.00000 -0.00455 -0.00435 1.91577 A30 1.91378 0.00000 0.00000 0.00003 0.00019 1.91397 A31 1.94640 -0.00011 0.00000 0.01528 0.01468 1.96108 A32 1.91426 0.00006 0.00000 -0.01092 -0.01065 1.90361 A33 1.90928 0.00000 0.00000 0.00206 0.00214 1.91141 A34 1.92310 0.00001 0.00000 -0.00609 -0.00586 1.91724 A35 1.91912 0.00006 0.00000 -0.00138 -0.00130 1.91782 A36 1.84916 -0.00002 0.00000 0.00021 0.00012 1.84928 A37 1.96945 -0.00002 0.00000 0.00092 0.00126 1.97070 A38 1.94114 -0.00003 0.00000 0.00570 0.00606 1.94721 A39 1.83775 0.00008 0.00000 -0.01128 -0.01248 1.82527 A40 1.86070 0.00001 0.00000 0.00124 0.00105 1.86175 A41 1.92093 -0.00007 0.00000 0.00308 0.00332 1.92424 A42 1.93531 0.00003 0.00000 0.00043 0.00088 1.93619 A43 1.90482 -0.00002 0.00000 0.00501 0.00574 1.91056 A44 1.89127 -0.00002 0.00000 0.00275 0.00267 1.89394 A45 2.00493 0.00006 0.00000 -0.01682 -0.01793 1.98700 A46 1.86210 0.00001 0.00000 0.00153 0.00134 1.86344 A47 1.89969 -0.00001 0.00000 0.00456 0.00487 1.90455 A48 1.89584 -0.00002 0.00000 0.00414 0.00448 1.90032 A49 1.89159 0.00003 0.00000 -0.00235 -0.00152 1.89008 A50 1.89797 0.00001 0.00000 0.00950 0.01013 1.90810 A51 2.01708 -0.00008 0.00000 -0.01352 -0.01605 2.00103 A52 1.86484 -0.00001 0.00000 0.00127 0.00089 1.86574 A53 1.88407 0.00002 0.00000 0.00078 0.00104 1.88511 A54 1.90254 0.00004 0.00000 0.00517 0.00638 1.90891 A55 1.84964 0.00001 0.00000 0.00757 0.00417 1.85381 A56 1.93688 0.00001 0.00000 -0.01765 -0.01651 1.92037 A57 1.98232 -0.00001 0.00000 0.01050 0.01124 1.99356 A58 1.93188 0.00000 0.00000 -0.00721 -0.00635 1.92553 A59 1.90669 0.00000 0.00000 0.00691 0.00784 1.91453 A60 1.85738 0.00000 0.00000 -0.00027 -0.00068 1.85670 D1 2.30588 -0.00001 0.00000 -0.00632 -0.00628 2.29960 D2 -1.14820 -0.00006 0.00000 -0.02887 -0.02916 -1.17736 D3 -1.45602 0.00000 0.00000 0.00599 0.00539 -1.45063 D4 1.37309 -0.00006 0.00000 -0.01656 -0.01749 1.35560 D5 -0.74544 -0.00001 0.00000 0.12196 0.12216 -0.62328 D6 -2.84367 -0.00002 0.00000 0.13583 0.13632 -2.70735 D7 1.34785 -0.00001 0.00000 0.14167 0.14147 1.48932 D8 1.80205 0.00002 0.00000 0.13358 0.13337 1.93542 D9 -0.29619 0.00001 0.00000 0.14745 0.14753 -0.14866 D10 -2.38785 0.00001 0.00000 0.15329 0.15268 -2.23517 D11 -0.73705 -0.00009 0.00000 0.00514 0.00515 -0.73190 D12 2.53429 -0.00010 0.00000 0.01417 0.01416 2.54845 D13 2.62242 0.00000 0.00000 -0.00790 -0.00773 2.61468 D14 -0.38943 -0.00002 0.00000 0.00113 0.00128 -0.38815 D15 2.12801 -0.00008 0.00000 -0.03050 -0.03054 2.09747 D16 -2.14225 -0.00009 0.00000 -0.03012 -0.03012 -2.17237 D17 -0.00850 -0.00005 0.00000 -0.03399 -0.03397 -0.04246 D18 -0.81183 -0.00005 0.00000 -0.04046 -0.04049 -0.85231 D19 1.20110 -0.00006 0.00000 -0.04008 -0.04007 1.16104 D20 -2.94833 -0.00002 0.00000 -0.04395 -0.04391 -2.99225 D21 -0.38752 -0.00008 0.00000 0.00085 0.00080 -0.38672 D22 -3.13228 -0.00003 0.00000 0.02563 0.02581 -3.10647 D23 2.61747 0.00000 0.00000 -0.01002 -0.01020 2.60726 D24 -0.12730 0.00005 0.00000 0.01476 0.01481 -0.11249 D25 0.01525 0.00004 0.00000 0.04886 0.04887 0.06412 D26 -2.12000 0.00006 0.00000 0.05386 0.05392 -2.06608 D27 2.14204 0.00004 0.00000 0.05859 0.05855 2.20059 D28 -2.97016 -0.00001 0.00000 0.05997 0.05999 -2.91017 D29 1.17777 0.00000 0.00000 0.06497 0.06504 1.24281 D30 -0.84337 -0.00001 0.00000 0.06971 0.06967 -0.77370 D31 1.43431 -0.00003 0.00000 -0.06104 -0.06097 1.37335 D32 -2.75877 -0.00005 0.00000 -0.05478 -0.05442 -2.81319 D33 -0.66131 0.00002 0.00000 -0.05804 -0.05770 -0.71901 D34 -2.12899 -0.00002 0.00000 -0.09010 -0.09036 -2.21935 D35 -0.03889 -0.00004 0.00000 -0.08385 -0.08381 -0.12270 D36 2.05857 0.00003 0.00000 -0.08710 -0.08709 1.97148 D37 2.86104 -0.00002 0.00000 0.01743 0.01732 2.87836 D38 -1.38705 -0.00004 0.00000 0.01723 0.01718 -1.36987 D39 0.72636 -0.00006 0.00000 0.02097 0.02083 0.74719 D40 0.72670 -0.00001 0.00000 0.01660 0.01658 0.74328 D41 2.76179 -0.00002 0.00000 0.01640 0.01645 2.77823 D42 -1.40798 -0.00005 0.00000 0.02014 0.02009 -1.38789 D43 -1.29260 -0.00001 0.00000 0.01588 0.01584 -1.27675 D44 0.74249 -0.00002 0.00000 0.01569 0.01571 0.75820 D45 2.85591 -0.00005 0.00000 0.01943 0.01935 2.87526 D46 3.05537 0.00003 0.00000 0.03428 0.03435 3.08972 D47 1.01897 0.00002 0.00000 0.03928 0.03925 1.05822 D48 -1.09637 -0.00001 0.00000 0.03213 0.03217 -1.06420 D49 0.92328 0.00001 0.00000 0.03767 0.03773 0.96102 D50 -1.11312 0.00000 0.00000 0.04267 0.04264 -1.07048 D51 3.05473 -0.00003 0.00000 0.03552 0.03556 3.09029 D52 -1.11304 0.00002 0.00000 0.03910 0.03910 -1.07395 D53 3.13374 0.00000 0.00000 0.04410 0.04400 -3.10545 D54 1.01840 -0.00002 0.00000 0.03695 0.03692 1.05532 D55 0.70763 0.00000 0.00000 -0.06256 -0.06268 0.64495 D56 2.83779 0.00001 0.00000 -0.07028 -0.07039 2.76740 D57 -1.41345 0.00003 0.00000 -0.07442 -0.07443 -1.48788 D58 2.84154 -0.00001 0.00000 -0.06520 -0.06531 2.77623 D59 -1.31149 0.00000 0.00000 -0.07292 -0.07302 -1.38451 D60 0.72045 0.00002 0.00000 -0.07706 -0.07706 0.64339 D61 -1.40680 -0.00002 0.00000 -0.06985 -0.06986 -1.47666 D62 0.72336 -0.00001 0.00000 -0.07757 -0.07757 0.64579 D63 2.75530 0.00001 0.00000 -0.08171 -0.08161 2.67369 D64 -2.53925 -0.00003 0.00000 0.02436 0.02429 -2.51495 D65 1.72255 -0.00002 0.00000 0.01835 0.01812 1.74067 D66 -0.40069 -0.00002 0.00000 0.02230 0.02239 -0.37831 D67 1.61655 -0.00001 0.00000 0.02833 0.02845 1.64500 D68 -0.40483 0.00000 0.00000 0.02232 0.02227 -0.38256 D69 -2.52808 0.00000 0.00000 0.02627 0.02654 -2.50153 D70 -0.43795 0.00000 0.00000 0.02462 0.02453 -0.41342 D71 -2.45934 0.00001 0.00000 0.01861 0.01836 -2.44098 D72 1.70061 0.00001 0.00000 0.02256 0.02263 1.72323 D73 -1.20923 0.00003 0.00000 0.09281 0.09248 -1.11676 D74 3.05281 0.00002 0.00000 0.08752 0.08680 3.13961 D75 0.90723 0.00002 0.00000 0.08285 0.08197 0.98920 D76 0.93208 0.00003 0.00000 0.09105 0.09111 1.02319 D77 -1.08906 0.00002 0.00000 0.08575 0.08543 -1.00362 D78 3.04855 0.00002 0.00000 0.08108 0.08060 3.12915 D79 2.95320 0.00002 0.00000 0.09757 0.09781 3.05100 D80 0.93205 0.00002 0.00000 0.09227 0.09214 1.02419 D81 -1.21353 0.00002 0.00000 0.08761 0.08730 -1.12623 D82 -0.28409 -0.00004 0.00000 -0.14257 -0.14272 -0.42681 D83 1.81740 -0.00002 0.00000 -0.16322 -0.16352 1.65388 D84 -2.42611 -0.00003 0.00000 -0.16360 -0.16337 -2.58948 D85 1.83642 -0.00004 0.00000 -0.15413 -0.15454 1.68188 D86 -2.34528 -0.00002 0.00000 -0.17478 -0.17533 -2.52061 D87 -0.30560 -0.00003 0.00000 -0.17516 -0.17519 -0.48079 D88 -2.42725 -0.00002 0.00000 -0.14950 -0.14954 -2.57679 D89 -0.32576 -0.00001 0.00000 -0.17015 -0.17034 -0.49610 D90 1.71392 -0.00002 0.00000 -0.17053 -0.17019 1.54372 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.494508 0.001800 NO RMS Displacement 0.087728 0.001200 NO Predicted change in Energy=-3.263141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261884 -0.715510 -1.113506 2 6 0 -1.041708 -0.793208 -1.019495 3 6 0 -0.600381 0.440811 -0.526123 4 6 0 0.741528 0.600327 -0.875506 5 1 0 1.836644 -0.938147 -1.999890 6 1 0 -0.773502 -1.153263 -2.008205 7 6 0 -2.112979 -1.565977 -0.320018 8 1 0 -2.972493 -1.711830 -1.007270 9 1 0 -1.739035 -2.585126 -0.086291 10 6 0 -2.585256 -0.882477 0.972536 11 1 0 -3.539751 -1.329795 1.304511 12 1 0 -1.853678 -1.069604 1.781408 13 6 0 -2.754112 0.629515 0.777355 14 1 0 -3.144637 1.088344 1.703919 15 1 0 -3.513241 0.820115 -0.005799 16 6 0 -1.425165 1.299811 0.384597 17 1 0 -1.625618 2.269123 -0.114926 18 1 0 -0.840696 1.541528 1.295987 19 6 0 1.748709 1.655020 -0.612369 20 1 0 2.236720 2.022844 -1.532566 21 1 0 1.296848 2.533956 -0.120532 22 6 0 2.800495 0.970838 0.321971 23 1 0 3.175054 1.705847 1.053953 24 1 0 3.666556 0.661934 -0.291462 25 6 0 2.254886 -0.267197 1.079077 26 1 0 1.450234 0.069102 1.760492 27 1 0 3.053697 -0.690024 1.710503 28 6 0 1.672068 -1.389193 0.159578 29 1 0 2.442239 -2.153921 -0.048030 30 1 0 0.850333 -1.908823 0.682075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306819 0.000000 3 C 2.269390 1.400353 0.000000 4 C 1.434866 2.267731 1.395792 0.000000 5 H 1.079626 3.044190 3.164270 2.197821 0.000000 6 H 2.266034 1.085874 2.183486 2.579419 2.619008 7 C 3.569681 1.494678 2.521434 3.626245 4.337702 8 H 4.351308 2.138210 3.239178 4.376915 4.971083 9 H 3.681867 2.137312 3.262864 4.113777 4.377199 10 C 4.379490 2.521645 2.817232 4.084294 5.328378 11 H 5.411086 3.453860 3.889237 5.177567 6.322821 12 H 4.267627 2.929292 3.029325 4.072218 5.285260 13 C 4.638175 2.860968 2.524524 3.866821 5.589784 14 H 5.532558 3.921674 3.444651 4.689762 6.529779 15 H 5.136826 3.120716 2.983180 4.348306 5.974040 16 C 3.677780 2.549361 1.499186 2.602248 4.618834 17 H 4.271167 3.246085 2.136099 2.994453 5.082020 18 H 3.914169 3.294367 2.142292 2.846871 4.917290 19 C 2.471346 3.734435 2.645745 1.481902 2.942357 20 H 2.936750 4.352181 3.400720 2.165844 3.024222 21 H 3.397977 4.164973 2.853986 2.148787 3.984829 22 C 2.696607 4.435529 3.544877 2.410513 3.156624 23 H 3.771083 5.322175 4.283791 3.296518 4.255350 24 H 2.890598 4.981488 4.279102 2.983402 2.971122 25 C 2.448358 3.943124 3.351193 2.619779 3.178858 26 H 2.985122 3.831669 3.093833 2.780818 3.912075 27 H 3.344588 4.922996 4.430979 3.701158 3.912774 28 C 1.497611 3.018276 2.997186 2.428063 2.212199 29 H 2.144179 3.864347 4.027251 3.341110 2.377942 30 H 2.194876 2.778445 3.014149 2.955288 3.017939 6 7 8 9 10 6 H 0.000000 7 C 2.194199 0.000000 8 H 2.479804 1.110113 0.000000 9 H 2.583842 1.110463 1.769821 0.000000 10 C 3.498656 1.536526 2.181148 2.176286 0.000000 11 H 4.319420 2.174984 2.410822 2.598608 1.105152 12 H 3.941440 2.174768 3.072609 2.407956 1.106570 13 C 3.854926 2.536821 2.952028 3.479969 1.533860 14 H 4.942362 3.493717 3.901429 4.321452 2.175307 15 H 3.925560 2.784403 2.775985 3.840567 2.171892 16 C 3.488228 3.030233 3.660805 3.925937 2.540445 17 H 4.002916 3.871379 4.296316 4.855658 3.469302 18 H 4.264282 3.726495 4.520385 4.443758 3.003983 19 C 4.024471 5.037155 5.812174 5.515429 5.266315 20 H 4.401741 5.767997 6.431144 6.255535 6.161808 21 H 4.630901 5.336307 6.086072 5.951702 5.285598 22 C 4.766024 5.566850 6.503151 5.780908 5.732742 23 H 5.756945 6.368353 7.329493 6.622754 6.315633 24 H 5.094729 6.194145 7.086897 6.309192 6.562625 25 C 4.414472 4.766817 5.810791 4.762592 4.880256 26 H 4.543375 4.438299 5.512960 4.541692 4.220374 27 H 5.356383 5.620041 6.689196 5.458037 5.690293 28 C 3.276546 3.819404 4.799747 3.623027 4.363767 29 H 3.896742 4.601051 5.516784 4.203624 5.285247 30 H 3.231922 3.146896 4.184099 2.784348 3.597363 11 12 13 14 15 11 H 0.000000 12 H 1.771432 0.000000 13 C 2.175780 2.169311 0.000000 14 H 2.482547 2.515814 1.105240 0.000000 15 H 2.517882 3.085336 1.107219 1.769449 0.000000 16 C 3.497505 2.783673 1.539368 2.177593 2.177747 17 H 4.316355 3.846452 2.181279 2.647613 2.382153 18 H 3.940745 2.842496 2.182180 2.383260 3.059016 19 C 6.367995 5.111844 4.822696 5.443450 5.362194 20 H 7.256501 6.105491 5.673227 6.348789 6.069566 21 H 6.352323 5.150616 4.565455 5.014500 5.107580 22 C 6.815939 5.287220 5.583685 6.104767 6.324035 23 H 7.373364 5.789686 6.032412 6.382966 6.829413 24 H 7.644932 6.145568 6.509101 7.110255 7.187219 25 C 5.895571 4.244694 5.097567 5.602032 5.969129 26 H 5.202382 3.494700 4.353981 4.706899 5.321644 27 H 6.636844 4.922545 6.028482 6.448409 6.953481 28 C 5.336427 3.894015 4.903865 5.632390 5.638778 29 H 6.188114 4.793485 5.952381 6.692891 6.656908 30 H 4.471636 3.037186 4.409564 5.097740 5.192403 16 17 18 19 20 16 C 0.000000 17 H 1.108725 0.000000 18 H 1.109353 1.770924 0.000000 19 C 3.345683 3.465640 3.218652 0.000000 20 H 4.196152 4.121652 4.207477 1.104631 0.000000 21 H 3.031110 2.934447 2.749643 1.103906 1.771562 22 C 4.238909 4.633239 3.812173 1.564401 2.205417 23 H 4.666360 4.972928 4.026391 2.194008 2.769664 24 H 5.175864 5.533655 4.858910 2.183424 2.331704 25 C 4.059629 4.787157 3.591819 2.610004 3.473513 26 H 3.416965 4.221156 2.762638 2.869616 3.908951 27 H 5.077172 5.829643 4.507543 3.549361 4.306344 28 C 4.107825 4.932886 4.024243 3.141498 3.850217 29 H 5.203100 6.009597 5.122538 3.912480 4.437505 30 H 3.944834 4.921461 3.891194 3.896620 4.720668 21 22 23 24 25 21 H 0.000000 22 C 2.213617 0.000000 23 H 2.364918 1.102873 0.000000 24 H 3.024764 1.105343 1.772419 0.000000 25 C 3.194269 1.550364 2.177209 2.175884 0.000000 26 H 3.104398 2.169257 2.480551 3.077994 1.106746 27 H 4.102835 2.179586 2.487163 2.492238 1.102534 28 C 3.950993 2.620967 3.555017 2.896298 1.563340 29 H 4.826320 3.166918 4.080342 3.080138 2.205720 30 H 4.536722 3.496464 4.313752 3.935439 2.196661 26 27 28 29 30 26 H 0.000000 27 H 1.774786 0.000000 28 C 2.176869 2.191599 0.000000 29 H 3.032599 2.368399 1.105022 0.000000 30 H 2.331320 2.719918 1.103752 1.768415 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.214069 -1.029386 -0.888159 2 6 0 -1.074347 -0.758809 -0.994717 3 6 0 -0.482090 0.455304 -0.625730 4 6 0 0.889525 0.368168 -0.869272 5 1 0 1.808138 -1.455262 -1.682706 6 1 0 -0.796513 -1.289287 -1.900544 7 6 0 -2.299472 -1.262267 -0.302142 8 1 0 -3.120639 -1.377322 -1.040245 9 1 0 -2.106209 -2.281720 0.093449 10 6 0 -2.749405 -0.342739 0.843695 11 1 0 -3.782901 -0.596013 1.142191 12 1 0 -2.114714 -0.518195 1.733009 13 6 0 -2.666560 1.135150 0.441566 14 1 0 -3.045153 1.771339 1.262228 15 1 0 -3.329669 1.321612 -0.425299 16 6 0 -1.225116 1.544065 0.088463 17 1 0 -1.236477 2.452224 -0.547452 18 1 0 -0.675805 1.824339 1.010617 19 6 0 2.027599 1.292364 -0.653214 20 1 0 2.630532 1.452605 -1.564809 21 1 0 1.684621 2.287776 -0.321356 22 6 0 2.891540 0.601366 0.452896 23 1 0 3.323490 1.369945 1.115492 24 1 0 3.739962 0.087205 -0.034550 25 6 0 2.107825 -0.425776 1.309866 26 1 0 1.319387 0.115884 1.866513 27 1 0 2.784554 -0.866764 2.060298 28 6 0 1.423623 -1.569600 0.492817 29 1 0 2.077992 -2.459271 0.455928 30 1 0 0.496251 -1.886130 1.000810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7062720 0.6796720 0.6105995 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5366170744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.011951 0.005457 0.003006 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.908170726764E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0021 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 0.000213355 0.000572965 -0.000518562 2 6 0.002014545 -0.001459935 -0.002567213 3 6 -0.002412748 0.003080751 0.005205534 4 6 -0.002771489 -0.000342352 -0.000286085 5 1 0.000171608 0.000082870 -0.000043463 6 1 -0.000957716 -0.001045905 -0.000752724 7 6 0.000433342 -0.000540783 -0.000327999 8 1 -0.000228652 0.000052201 0.000123710 9 1 0.000018272 0.000009253 -0.000366969 10 6 -0.000763159 -0.000362653 0.000734231 11 1 0.000008659 -0.000103644 0.000350434 12 1 0.000350256 -0.000147125 0.000148297 13 6 0.000634859 0.000938697 -0.000946758 14 1 -0.000036127 0.000209025 -0.000143061 15 1 0.000259841 -0.000120368 -0.000110228 16 6 0.002118689 -0.000071566 -0.001969365 17 1 0.000040332 0.000244082 0.000291202 18 1 0.000125310 -0.000382403 -0.000353940 19 6 0.000031952 -0.000154661 0.000365244 20 1 0.000033318 -0.000142724 0.000099778 21 1 -0.000109068 0.000021396 -0.000080759 22 6 -0.000250185 0.000018034 -0.000114327 23 1 -0.000186077 0.000097730 -0.000081611 24 1 0.000002659 -0.000033944 0.000108589 25 6 0.000792613 -0.000165072 0.000437927 26 1 0.000181821 -0.000172874 0.000416817 27 1 0.000199275 0.000018535 -0.000200911 28 6 0.000339333 -0.000268343 0.000496665 29 1 -0.000255263 -0.000379046 0.000220354 30 1 0.000000447 0.000547859 -0.000134806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005205534 RMS 0.000956518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003608982 RMS 0.000555409 Search for a saddle point. Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10259 0.00070 0.00155 0.00223 0.00321 Eigenvalues --- 0.00886 0.01062 0.01419 0.01433 0.02080 Eigenvalues --- 0.02606 0.02796 0.03068 0.03070 0.03149 Eigenvalues --- 0.03160 0.03214 0.03329 0.03373 0.03385 Eigenvalues --- 0.03466 0.03669 0.04061 0.04113 0.04618 Eigenvalues --- 0.04732 0.05474 0.05774 0.06113 0.06583 Eigenvalues --- 0.06659 0.06692 0.06802 0.07063 0.07117 Eigenvalues --- 0.07161 0.07257 0.07441 0.07839 0.08550 Eigenvalues --- 0.08708 0.09387 0.09545 0.09597 0.09688 Eigenvalues --- 0.11342 0.12731 0.13187 0.14909 0.15390 Eigenvalues --- 0.16787 0.16939 0.17518 0.23910 0.24320 Eigenvalues --- 0.24424 0.24477 0.25052 0.25144 0.25311 Eigenvalues --- 0.25323 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25882 0.26027 0.27341 0.27383 0.27467 Eigenvalues --- 0.27525 0.30517 0.30879 0.33504 0.33694 Eigenvalues --- 0.34406 0.34533 0.36429 0.37013 0.41730 Eigenvalues --- 0.42286 0.48666 0.60810 0.65850 Eigenvectors required to have negative eigenvalues: A10 A7 A12 D11 A9 1 0.38905 0.34678 -0.26535 0.26532 -0.23496 D12 D23 D24 D3 D28 1 0.21619 0.19863 0.19120 0.18328 -0.17426 RFO step: Lambda0=6.530099038D-06 Lambda=-7.40296674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04905850 RMS(Int)= 0.00130524 Iteration 2 RMS(Cart)= 0.00174762 RMS(Int)= 0.00017635 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00017635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71150 0.00005 0.00000 -0.00245 -0.00228 2.70922 R2 2.04020 0.00011 0.00000 0.00096 0.00096 2.04116 R3 2.83008 0.00120 0.00000 -0.00031 -0.00042 2.82966 R4 2.64628 0.00278 0.00000 0.00572 0.00575 2.65203 R5 2.05200 0.00080 0.00000 0.00023 0.00023 2.05224 R6 2.82453 0.00004 0.00000 0.00354 0.00357 2.82811 R7 2.63766 -0.00175 0.00000 -0.00310 -0.00310 2.63456 R8 2.83305 -0.00361 0.00000 -0.01152 -0.01150 2.82155 R9 2.80039 0.00004 0.00000 0.00043 0.00055 2.80093 R10 2.09781 0.00009 0.00000 0.00032 0.00032 2.09813 R11 2.09847 -0.00008 0.00000 -0.00161 -0.00161 2.09686 R12 2.90361 0.00109 0.00000 0.00405 0.00406 2.90767 R13 2.08844 0.00014 0.00000 -0.00093 -0.00093 2.08751 R14 2.09111 0.00036 0.00000 0.00111 0.00111 2.09222 R15 2.89858 0.00125 0.00000 0.00462 0.00456 2.90314 R16 2.08860 -0.00002 0.00000 -0.00080 -0.00080 2.08780 R17 2.09234 -0.00012 0.00000 -0.00059 -0.00059 2.09175 R18 2.90898 -0.00067 0.00000 -0.00173 -0.00175 2.90724 R19 2.09519 0.00007 0.00000 -0.00019 -0.00019 2.09499 R20 2.09637 -0.00031 0.00000 0.00011 0.00011 2.09649 R21 2.08745 -0.00012 0.00000 0.00061 0.00061 2.08806 R22 2.08608 0.00003 0.00000 0.00036 0.00036 2.08644 R23 2.95629 0.00019 0.00000 -0.00206 -0.00202 2.95427 R24 2.08413 -0.00005 0.00000 0.00077 0.00077 2.08490 R25 2.08880 -0.00005 0.00000 0.00054 0.00054 2.08933 R26 2.92976 -0.00009 0.00000 -0.00020 -0.00020 2.92956 R27 2.09145 0.00007 0.00000 -0.00059 -0.00059 2.09086 R28 2.08349 0.00002 0.00000 0.00063 0.00063 2.08412 R29 2.95428 0.00025 0.00000 0.00344 0.00323 2.95752 R30 2.08819 0.00004 0.00000 -0.00170 -0.00170 2.08649 R31 2.08579 -0.00032 0.00000 0.00000 0.00000 2.08579 A1 2.11572 0.00003 0.00000 -0.00116 -0.00078 2.11494 A2 1.95072 0.00035 0.00000 0.00013 -0.00065 1.95007 A3 2.04805 -0.00039 0.00000 -0.00227 -0.00206 2.04600 A4 2.13548 0.00206 0.00000 0.01729 0.01724 2.15272 A5 2.11368 -0.00170 0.00000 -0.01246 -0.01247 2.10121 A6 2.01717 -0.00044 0.00000 -0.00651 -0.00652 2.01066 A7 1.89179 -0.00052 0.00000 -0.00545 -0.00547 1.88632 A8 2.14786 0.00230 0.00000 0.01561 0.01556 2.16342 A9 2.23381 -0.00172 0.00000 -0.00827 -0.00829 2.22551 A10 1.86019 0.00114 0.00000 0.00925 0.00928 1.86947 A11 2.02156 -0.00083 0.00000 -0.00716 -0.00727 2.01429 A12 2.33271 -0.00035 0.00000 0.00295 0.00289 2.33560 A13 1.91043 0.00006 0.00000 0.00115 0.00111 1.91153 A14 1.90884 0.00005 0.00000 0.00005 0.00008 1.90893 A15 1.96490 -0.00021 0.00000 -0.00124 -0.00125 1.96366 A16 1.84466 -0.00007 0.00000 -0.00018 -0.00018 1.84448 A17 1.91904 -0.00001 0.00000 -0.00486 -0.00484 1.91420 A18 1.91209 0.00020 0.00000 0.00518 0.00515 1.91724 A19 1.91570 -0.00007 0.00000 0.00352 0.00353 1.91924 A20 1.91397 0.00000 0.00000 -0.00137 -0.00133 1.91264 A21 1.94474 0.00008 0.00000 -0.00529 -0.00539 1.93935 A22 1.85769 -0.00005 0.00000 -0.00072 -0.00073 1.85696 A23 1.91998 0.00020 0.00000 0.00300 0.00307 1.92305 A24 1.90974 -0.00016 0.00000 0.00107 0.00105 1.91079 A25 1.91925 0.00002 0.00000 0.00261 0.00268 1.92193 A26 1.91258 0.00000 0.00000 -0.00057 -0.00055 1.91204 A27 1.94621 0.00018 0.00000 -0.00497 -0.00514 1.94106 A28 1.85381 0.00006 0.00000 0.00146 0.00143 1.85524 A29 1.91577 -0.00032 0.00000 0.00188 0.00192 1.91769 A30 1.91397 0.00006 0.00000 -0.00008 -0.00002 1.91394 A31 1.96108 -0.00068 0.00000 -0.01174 -0.01182 1.94926 A32 1.90361 0.00034 0.00000 0.00882 0.00888 1.91249 A33 1.91141 -0.00003 0.00000 -0.00117 -0.00120 1.91021 A34 1.91724 0.00018 0.00000 0.00404 0.00408 1.92132 A35 1.91782 0.00034 0.00000 0.00171 0.00170 1.91952 A36 1.84928 -0.00012 0.00000 -0.00094 -0.00096 1.84832 A37 1.97070 -0.00020 0.00000 -0.00325 -0.00311 1.96759 A38 1.94721 -0.00020 0.00000 -0.00313 -0.00303 1.94418 A39 1.82527 0.00057 0.00000 0.01055 0.01013 1.83540 A40 1.86175 0.00011 0.00000 -0.00041 -0.00048 1.86127 A41 1.92424 -0.00039 0.00000 -0.00506 -0.00495 1.91929 A42 1.93619 0.00009 0.00000 0.00124 0.00138 1.93757 A43 1.91056 -0.00012 0.00000 -0.00462 -0.00436 1.90620 A44 1.89394 -0.00023 0.00000 -0.00228 -0.00230 1.89164 A45 1.98700 0.00050 0.00000 0.01309 0.01269 1.99970 A46 1.86344 0.00011 0.00000 -0.00033 -0.00041 1.86303 A47 1.90455 -0.00011 0.00000 -0.00318 -0.00306 1.90150 A48 1.90032 -0.00016 0.00000 -0.00344 -0.00333 1.89698 A49 1.89008 0.00020 0.00000 0.00004 0.00038 1.89046 A50 1.90810 0.00019 0.00000 -0.00520 -0.00498 1.90312 A51 2.00103 -0.00065 0.00000 0.00998 0.00901 2.01004 A52 1.86574 -0.00015 0.00000 -0.00096 -0.00111 1.86463 A53 1.88511 0.00011 0.00000 -0.00111 -0.00099 1.88412 A54 1.90891 0.00033 0.00000 -0.00331 -0.00287 1.90604 A55 1.85381 0.00028 0.00000 0.00066 -0.00058 1.85323 A56 1.92037 -0.00005 0.00000 0.00875 0.00917 1.92954 A57 1.99356 -0.00010 0.00000 -0.00777 -0.00751 1.98605 A58 1.92553 -0.00008 0.00000 0.00378 0.00405 1.92959 A59 1.91453 -0.00008 0.00000 -0.00580 -0.00543 1.90910 A60 1.85670 0.00002 0.00000 0.00066 0.00051 1.85721 D1 2.29960 -0.00018 0.00000 0.00358 0.00357 2.30317 D2 -1.17736 -0.00034 0.00000 0.01617 0.01604 -1.16131 D3 -1.45063 -0.00032 0.00000 -0.00247 -0.00270 -1.45333 D4 1.35560 -0.00048 0.00000 0.01012 0.00977 1.36537 D5 -0.62328 -0.00026 0.00000 -0.07467 -0.07462 -0.69790 D6 -2.70735 -0.00030 0.00000 -0.08428 -0.08413 -2.79149 D7 1.48932 -0.00023 0.00000 -0.08623 -0.08633 1.40299 D8 1.93542 -0.00025 0.00000 -0.08008 -0.08017 1.85525 D9 -0.14866 -0.00029 0.00000 -0.08969 -0.08968 -0.23834 D10 -2.23517 -0.00021 0.00000 -0.09164 -0.09188 -2.32705 D11 -0.73190 -0.00056 0.00000 -0.00307 -0.00310 -0.73500 D12 2.54845 -0.00079 0.00000 -0.01545 -0.01557 2.53288 D13 2.61468 -0.00001 0.00000 0.00787 0.00796 2.62265 D14 -0.38815 -0.00024 0.00000 -0.00451 -0.00451 -0.39266 D15 2.09747 -0.00040 0.00000 -0.00139 -0.00139 2.09608 D16 -2.17237 -0.00042 0.00000 -0.00094 -0.00094 -2.17331 D17 -0.04246 -0.00027 0.00000 0.00486 0.00486 -0.03761 D18 -0.85231 -0.00017 0.00000 0.00610 0.00604 -0.84627 D19 1.16104 -0.00020 0.00000 0.00655 0.00650 1.16753 D20 -2.99225 -0.00005 0.00000 0.01235 0.01229 -2.97995 D21 -0.38672 -0.00063 0.00000 -0.00238 -0.00234 -0.38906 D22 -3.10647 -0.00039 0.00000 -0.01577 -0.01568 -3.12215 D23 2.60726 0.00004 0.00000 0.01327 0.01318 2.62044 D24 -0.11249 0.00027 0.00000 -0.00012 -0.00016 -0.11265 D25 0.06412 0.00023 0.00000 -0.01119 -0.01120 0.05292 D26 -2.06608 0.00021 0.00000 -0.01470 -0.01468 -2.08076 D27 2.20059 0.00018 0.00000 -0.01784 -0.01783 2.18275 D28 -2.91017 -0.00024 0.00000 -0.02695 -0.02698 -2.93715 D29 1.24281 -0.00026 0.00000 -0.03045 -0.03046 1.21236 D30 -0.77370 -0.00029 0.00000 -0.03359 -0.03362 -0.80732 D31 1.37335 0.00001 0.00000 0.03208 0.03211 1.40546 D32 -2.81319 -0.00013 0.00000 0.02702 0.02717 -2.78602 D33 -0.71901 0.00023 0.00000 0.03325 0.03337 -0.68564 D34 -2.21935 0.00012 0.00000 0.04954 0.04943 -2.16992 D35 -0.12270 -0.00002 0.00000 0.04449 0.04449 -0.07821 D36 1.97148 0.00033 0.00000 0.05072 0.05069 2.02217 D37 2.87836 -0.00006 0.00000 0.00665 0.00660 2.88497 D38 -1.36987 -0.00017 0.00000 0.00702 0.00699 -1.36288 D39 0.74719 -0.00032 0.00000 0.00397 0.00390 0.75109 D40 0.74328 0.00002 0.00000 0.00954 0.00951 0.75280 D41 2.77823 -0.00008 0.00000 0.00991 0.00990 2.78813 D42 -1.38789 -0.00024 0.00000 0.00686 0.00681 -1.38108 D43 -1.27675 -0.00001 0.00000 0.00955 0.00954 -1.26722 D44 0.75820 -0.00011 0.00000 0.00993 0.00992 0.76812 D45 2.87526 -0.00026 0.00000 0.00687 0.00684 2.88209 D46 3.08972 -0.00001 0.00000 -0.02429 -0.02428 3.06544 D47 1.05822 -0.00009 0.00000 -0.02723 -0.02725 1.03097 D48 -1.06420 -0.00028 0.00000 -0.02345 -0.02347 -1.08767 D49 0.96102 -0.00011 0.00000 -0.02725 -0.02724 0.93378 D50 -1.07048 -0.00019 0.00000 -0.03019 -0.03020 -1.10069 D51 3.09029 -0.00038 0.00000 -0.02642 -0.02643 3.06386 D52 -1.07395 -0.00007 0.00000 -0.02875 -0.02875 -1.10270 D53 -3.10545 -0.00015 0.00000 -0.03168 -0.03172 -3.13716 D54 1.05532 -0.00034 0.00000 -0.02791 -0.02794 1.02738 D55 0.64495 0.00009 0.00000 0.02487 0.02483 0.66978 D56 2.76740 0.00019 0.00000 0.03102 0.03099 2.79839 D57 -1.48788 0.00035 0.00000 0.03321 0.03320 -1.45468 D58 2.77623 0.00001 0.00000 0.02613 0.02610 2.80232 D59 -1.38451 0.00011 0.00000 0.03228 0.03226 -1.35225 D60 0.64339 0.00028 0.00000 0.03448 0.03446 0.67786 D61 -1.47666 -0.00007 0.00000 0.02893 0.02892 -1.44774 D62 0.64579 0.00004 0.00000 0.03508 0.03508 0.68087 D63 2.67369 0.00020 0.00000 0.03727 0.03729 2.71098 D64 -2.51495 -0.00018 0.00000 -0.01177 -0.01179 -2.52674 D65 1.74067 -0.00011 0.00000 -0.00758 -0.00766 1.73301 D66 -0.37831 -0.00006 0.00000 -0.01020 -0.01015 -0.38846 D67 1.64500 -0.00008 0.00000 -0.01147 -0.01143 1.63358 D68 -0.38256 -0.00001 0.00000 -0.00728 -0.00730 -0.38986 D69 -2.50153 0.00004 0.00000 -0.00990 -0.00979 -2.51133 D70 -0.41342 -0.00002 0.00000 -0.00856 -0.00858 -0.42200 D71 -2.44098 0.00005 0.00000 -0.00437 -0.00445 -2.44543 D72 1.72323 0.00009 0.00000 -0.00699 -0.00695 1.71628 D73 -1.11676 -0.00018 0.00000 -0.05797 -0.05809 -1.17485 D74 3.13961 -0.00021 0.00000 -0.05403 -0.05430 3.08531 D75 0.98920 -0.00032 0.00000 -0.05281 -0.05311 0.93609 D76 1.02319 -0.00007 0.00000 -0.05723 -0.05721 0.96598 D77 -1.00362 -0.00010 0.00000 -0.05330 -0.05342 -1.05705 D78 3.12915 -0.00021 0.00000 -0.05207 -0.05223 3.07691 D79 3.05100 -0.00010 0.00000 -0.06129 -0.06121 2.98980 D80 1.02419 -0.00013 0.00000 -0.05736 -0.05742 0.96677 D81 -1.12623 -0.00024 0.00000 -0.05613 -0.05623 -1.18245 D82 -0.42681 0.00021 0.00000 0.08716 0.08705 -0.33976 D83 1.65388 0.00027 0.00000 0.10005 0.09992 1.75380 D84 -2.58948 0.00020 0.00000 0.09962 0.09968 -2.48981 D85 1.68188 0.00012 0.00000 0.09292 0.09274 1.77462 D86 -2.52061 0.00018 0.00000 0.10581 0.10561 -2.41500 D87 -0.48079 0.00011 0.00000 0.10538 0.10536 -0.37542 D88 -2.57679 0.00017 0.00000 0.08940 0.08936 -2.48743 D89 -0.49610 0.00023 0.00000 0.10229 0.10223 -0.39387 D90 1.54372 0.00017 0.00000 0.10186 0.10198 1.64571 Item Value Threshold Converged? Maximum Force 0.003609 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.288060 0.001800 NO RMS Displacement 0.048918 0.001200 NO Predicted change in Energy=-4.380799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263671 -0.711276 -1.088149 2 6 0 -1.044995 -0.803678 -1.015549 3 6 0 -0.615432 0.431893 -0.507263 4 6 0 0.726978 0.595885 -0.845928 5 1 0 1.850778 -0.920012 -1.970431 6 1 0 -0.777382 -1.168570 -2.002781 7 6 0 -2.127422 -1.571745 -0.324070 8 1 0 -2.981458 -1.716427 -1.018630 9 1 0 -1.759945 -2.590893 -0.084213 10 6 0 -2.615230 -0.876798 0.959131 11 1 0 -3.570753 -1.322051 1.289285 12 1 0 -1.889191 -1.053814 1.776032 13 6 0 -2.782233 0.634673 0.740729 14 1 0 -3.206515 1.104857 1.646012 15 1 0 -3.511389 0.813075 -0.072748 16 6 0 -1.439797 1.297759 0.387187 17 1 0 -1.616003 2.276573 -0.102629 18 1 0 -0.870907 1.519441 1.313480 19 6 0 1.728966 1.656544 -0.585327 20 1 0 2.184879 2.050188 -1.511670 21 1 0 1.276704 2.518590 -0.064397 22 6 0 2.822795 0.976798 0.300953 23 1 0 3.211397 1.712122 1.025876 24 1 0 3.670533 0.691624 -0.348992 25 6 0 2.340633 -0.280659 1.068819 26 1 0 1.602669 0.037948 1.829145 27 1 0 3.193345 -0.717792 1.614818 28 6 0 1.674619 -1.386287 0.183723 29 1 0 2.390836 -2.200644 -0.023495 30 1 0 0.835492 -1.842307 0.737056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.311655 0.000000 3 C 2.274926 1.403394 0.000000 4 C 1.433659 2.264385 1.394149 0.000000 5 H 1.080133 3.051366 3.170283 2.196674 0.000000 6 H 2.282886 1.085997 2.196425 2.591277 2.640086 7 C 3.581025 1.496569 2.516792 3.621955 4.354462 8 H 4.363059 2.140797 3.236488 4.373685 4.989059 9 H 3.699068 2.138382 3.259773 4.113460 4.403065 10 C 4.389148 2.523954 2.803957 4.073989 5.341294 11 H 5.421890 3.458384 3.877863 5.167988 6.338799 12 H 4.273336 2.927142 3.007196 4.054691 5.295399 13 C 4.639581 2.858560 2.508712 3.851435 5.588580 14 H 5.545858 3.924103 3.435577 4.684142 6.538728 15 H 5.114281 3.096104 2.953078 4.313784 5.946227 16 C 3.677169 2.557260 1.493099 2.590003 4.615707 17 H 4.265092 3.263038 2.137221 2.977712 5.072022 18 H 3.911565 3.294171 2.136150 2.840640 4.913509 19 C 2.464934 3.732646 2.646141 1.482190 2.927796 20 H 2.941713 4.338522 3.386658 2.164182 3.023933 21 H 3.388255 4.163225 2.851423 2.147040 3.973224 22 C 2.685157 4.456801 3.573729 2.419272 3.114786 23 H 3.759733 5.349163 4.316726 3.304840 4.213938 24 H 2.882268 4.991637 4.296744 2.986742 2.921976 25 C 2.449038 4.010065 3.424921 2.653011 3.144164 26 H 3.030983 3.976273 3.245607 2.869519 3.926324 27 H 3.321101 4.988961 4.509078 3.723437 3.833717 28 C 1.497390 3.028860 3.004592 2.426358 2.211068 29 H 2.149932 3.839351 4.025162 3.356396 2.392120 30 H 2.189507 2.772473 2.970774 2.909019 3.035114 6 7 8 9 10 6 H 0.000000 7 C 2.191627 0.000000 8 H 2.475207 1.110281 0.000000 9 H 2.582506 1.109610 1.769158 0.000000 10 C 3.497962 1.538673 2.179597 2.181331 0.000000 11 H 4.320205 2.179097 2.414388 2.602976 1.104661 12 H 3.940650 2.176106 3.072823 2.416574 1.107156 13 C 3.846812 2.535913 2.943248 3.482798 1.536273 14 H 4.937899 3.494262 3.887237 4.329529 2.179078 15 H 3.889310 2.768734 2.752071 3.828144 2.173372 16 C 3.497645 3.035255 3.665837 3.930182 2.537215 17 H 4.022794 3.888462 4.318284 4.869629 3.474124 18 H 4.269864 3.716965 4.512649 4.431567 2.984993 19 C 4.033885 5.036053 5.809714 5.519451 5.260723 20 H 4.401884 5.755409 6.412606 6.256110 6.141103 21 H 4.644540 5.327884 6.080944 5.943774 5.265303 22 C 4.782371 5.602712 6.533308 5.820505 5.782830 23 H 5.777674 6.411640 7.367931 6.668020 6.376248 24 H 5.096989 6.224127 7.106062 6.350994 6.609232 25 C 4.465998 4.854952 5.894364 4.845762 4.992793 26 H 4.669474 4.597937 5.674670 4.677491 4.402767 27 H 5.390445 5.727049 6.786790 5.561502 5.847628 28 C 3.292494 3.840283 4.820135 3.649534 4.389037 29 H 3.875610 4.571708 5.485098 4.169528 5.270561 30 H 3.249922 3.158806 4.203260 2.823324 3.590126 11 12 13 14 15 11 H 0.000000 12 H 1.771024 0.000000 13 C 2.179781 2.172640 0.000000 14 H 2.479880 2.532215 1.104819 0.000000 15 H 2.533263 3.087845 1.106906 1.769808 0.000000 16 C 3.495448 2.767804 1.538444 2.177876 2.176684 17 H 4.325339 3.833468 2.183387 2.638255 2.394829 18 H 3.919672 2.805797 2.182664 2.395312 3.064755 19 C 6.361856 5.100305 4.811815 5.444465 5.332494 20 H 7.234960 6.086202 5.634642 6.319157 6.004033 21 H 6.330941 5.115871 4.546685 5.002339 5.082783 22 C 6.865782 5.338731 5.632654 6.178848 6.347310 23 H 7.434591 5.850567 6.096377 6.476337 6.871034 24 H 7.692533 6.202646 6.544382 7.172489 7.188259 25 C 6.006462 4.357675 5.214330 5.746622 6.061814 26 H 5.376369 3.658941 4.557203 4.929512 5.511044 27 H 6.798832 5.096182 6.188759 6.654415 7.081306 28 C 5.361000 3.917490 4.925249 5.671822 5.638940 29 H 6.167321 4.782483 5.948420 6.711477 6.627305 30 H 4.471087 3.020777 4.384448 5.084270 5.157733 16 17 18 19 20 16 C 0.000000 17 H 1.108623 0.000000 18 H 1.109413 1.770249 0.000000 19 C 3.334002 3.436022 3.222360 0.000000 20 H 4.160539 4.059970 4.195355 1.104955 0.000000 21 H 3.012264 2.903065 2.740270 1.104098 1.771661 22 C 4.275528 4.642760 3.868218 1.563332 2.201069 23 H 4.713091 4.989581 4.096956 2.190129 2.758109 24 H 5.198542 5.524511 4.906504 2.180965 2.324798 25 C 4.153032 4.854554 3.689744 2.619750 3.480809 26 H 3.594852 4.370703 2.929046 2.909549 3.943237 27 H 5.199570 5.919939 4.649104 3.552818 4.295770 28 C 4.116442 4.932214 4.024837 3.138982 3.865757 29 H 5.203963 6.008867 5.124988 3.953685 4.508509 30 H 3.893503 4.866217 3.813845 3.845640 4.693520 21 22 23 24 25 21 H 0.000000 22 C 2.213820 0.000000 23 H 2.362652 1.103280 0.000000 24 H 3.024768 1.105628 1.772705 0.000000 25 C 3.201862 1.550257 2.175144 2.173513 0.000000 26 H 3.137728 2.169220 2.456849 3.073700 1.106434 27 H 4.119156 2.176048 2.500333 2.463881 1.102868 28 C 3.932934 2.629871 3.559642 2.930046 1.565050 29 H 4.849137 3.223041 4.133309 3.179432 2.209527 30 H 4.455830 3.476623 4.285126 3.954461 2.194142 26 27 28 29 30 26 H 0.000000 27 H 1.774071 0.000000 28 C 2.177392 2.191220 0.000000 29 H 3.010776 2.350944 1.104120 0.000000 30 H 2.305770 2.755807 1.103751 1.768032 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.211959 -1.004353 -0.892074 2 6 0 -1.084206 -0.757073 -0.993204 3 6 0 -0.505091 0.458824 -0.598572 4 6 0 0.864983 0.385923 -0.846030 5 1 0 1.814061 -1.404116 -1.694788 6 1 0 -0.814435 -1.277861 -1.907203 7 6 0 -2.310783 -1.269780 -0.305919 8 1 0 -3.132410 -1.377721 -1.044838 9 1 0 -2.116968 -2.292433 0.078594 10 6 0 -2.766186 -0.356291 0.845454 11 1 0 -3.796519 -0.615697 1.147775 12 1 0 -2.126978 -0.530524 1.732500 13 6 0 -2.689166 1.123846 0.441233 14 1 0 -3.092549 1.759990 1.249458 15 1 0 -3.331450 1.300314 -0.442832 16 6 0 -1.242756 1.539049 0.121363 17 1 0 -1.238545 2.463353 -0.490756 18 1 0 -0.705110 1.792409 1.058135 19 6 0 1.997700 1.317345 -0.630871 20 1 0 2.564078 1.522100 -1.557271 21 1 0 1.649602 2.293737 -0.250713 22 6 0 2.919551 0.605918 0.412236 23 1 0 3.369331 1.363842 1.075919 24 1 0 3.752922 0.123275 -0.130868 25 6 0 2.206560 -0.463117 1.279475 26 1 0 1.479738 0.050626 1.936737 27 1 0 2.948152 -0.944908 1.938441 28 6 0 1.437023 -1.565260 0.477929 29 1 0 2.033401 -2.492887 0.423869 30 1 0 0.506140 -1.823684 1.011727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7195546 0.6717558 0.6017873 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8776653473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.006788 -0.004156 -0.002047 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.904079977785E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0021 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 0.000120616 -0.000114315 0.000070751 2 6 -0.000050044 0.000145476 0.000227520 3 6 0.000232335 -0.000367769 -0.000514916 4 6 0.000100901 -0.000093629 0.000159823 5 1 0.000059429 0.000087600 0.000001154 6 1 0.000132975 0.000211246 0.000084622 7 6 -0.000068167 0.000083295 0.000080836 8 1 0.000031183 -0.000024919 -0.000024439 9 1 -0.000000867 0.000005296 0.000060332 10 6 0.000022915 0.000055262 -0.000039754 11 1 0.000017418 0.000011002 0.000008058 12 1 0.000003662 0.000028373 -0.000050391 13 6 -0.000095580 -0.000089891 0.000104382 14 1 -0.000073452 0.000023075 -0.000043190 15 1 0.000032227 -0.000070290 -0.000058082 16 6 -0.000211943 0.000060431 0.000174959 17 1 0.000008283 0.000024611 0.000061097 18 1 0.000024069 -0.000075584 0.000039550 19 6 0.000082700 -0.000018144 -0.000182670 20 1 -0.000024292 0.000092414 0.000001432 21 1 -0.000002718 -0.000029953 0.000051477 22 6 -0.000098608 -0.000031485 -0.000007544 23 1 -0.000002633 0.000022895 -0.000010541 24 1 0.000028336 -0.000014765 0.000029486 25 6 -0.000225941 0.000147762 -0.000132977 26 1 0.000069771 -0.000077328 0.000059592 27 1 0.000090561 -0.000002024 -0.000144008 28 6 -0.000009711 -0.000012145 -0.000119474 29 1 -0.000097732 -0.000106772 0.000102637 30 1 -0.000095692 0.000130275 0.000010279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514916 RMS 0.000112049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461022 RMS 0.000086039 Search for a saddle point. Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10186 0.00076 0.00141 0.00205 0.00332 Eigenvalues --- 0.00883 0.01056 0.01412 0.01431 0.02082 Eigenvalues --- 0.02605 0.02797 0.03068 0.03070 0.03150 Eigenvalues --- 0.03160 0.03215 0.03328 0.03374 0.03385 Eigenvalues --- 0.03467 0.03670 0.04059 0.04114 0.04620 Eigenvalues --- 0.04729 0.05474 0.05778 0.06114 0.06585 Eigenvalues --- 0.06658 0.06692 0.06803 0.07062 0.07118 Eigenvalues --- 0.07162 0.07259 0.07442 0.07854 0.08556 Eigenvalues --- 0.08724 0.09408 0.09544 0.09596 0.09709 Eigenvalues --- 0.11356 0.12730 0.13199 0.14859 0.15384 Eigenvalues --- 0.16751 0.16908 0.17531 0.23913 0.24323 Eigenvalues --- 0.24428 0.24490 0.25053 0.25144 0.25311 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25884 0.26035 0.27335 0.27381 0.27466 Eigenvalues --- 0.27526 0.30513 0.30868 0.33509 0.33705 Eigenvalues --- 0.34414 0.34539 0.36447 0.37021 0.41734 Eigenvalues --- 0.42295 0.48672 0.60828 0.65889 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38849 0.34630 0.27065 -0.26585 -0.23511 D12 D23 D24 D3 D28 1 0.21854 0.19809 0.18868 0.18174 -0.16911 RFO step: Lambda0=3.443478349D-07 Lambda=-1.06723218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03786252 RMS(Int)= 0.00059863 Iteration 2 RMS(Cart)= 0.00080278 RMS(Int)= 0.00007582 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70922 -0.00005 0.00000 -0.00049 -0.00045 2.70878 R2 2.04116 0.00001 0.00000 0.00033 0.00033 2.04149 R3 2.82966 -0.00022 0.00000 -0.00238 -0.00242 2.82724 R4 2.65203 -0.00046 0.00000 -0.00123 -0.00120 2.65083 R5 2.05224 -0.00012 0.00000 -0.00006 -0.00006 2.05218 R6 2.82811 0.00002 0.00000 -0.00020 -0.00018 2.82792 R7 2.63456 0.00002 0.00000 0.00046 0.00046 2.63503 R8 2.82155 0.00035 0.00000 0.00212 0.00211 2.82366 R9 2.80093 -0.00002 0.00000 -0.00051 -0.00047 2.80046 R10 2.09813 -0.00001 0.00000 -0.00039 -0.00039 2.09774 R11 2.09686 0.00001 0.00000 0.00092 0.00092 2.09777 R12 2.90767 -0.00011 0.00000 -0.00025 -0.00027 2.90740 R13 2.08751 -0.00002 0.00000 0.00006 0.00006 2.08757 R14 2.09222 -0.00004 0.00000 -0.00031 -0.00031 2.09191 R15 2.90314 -0.00014 0.00000 -0.00110 -0.00108 2.90206 R16 2.08780 0.00000 0.00000 -0.00038 -0.00038 2.08742 R17 2.09175 0.00001 0.00000 0.00031 0.00031 2.09206 R18 2.90724 0.00010 0.00000 0.00000 -0.00005 2.90719 R19 2.09499 -0.00001 0.00000 -0.00069 -0.00069 2.09430 R20 2.09649 0.00003 0.00000 0.00029 0.00029 2.09678 R21 2.08806 0.00002 0.00000 -0.00012 -0.00012 2.08794 R22 2.08644 0.00000 0.00000 0.00061 0.00061 2.08705 R23 2.95427 -0.00009 0.00000 -0.00080 -0.00077 2.95350 R24 2.08490 0.00001 0.00000 0.00033 0.00033 2.08523 R25 2.08933 0.00001 0.00000 0.00039 0.00039 2.08973 R26 2.92956 -0.00005 0.00000 0.00040 0.00040 2.92996 R27 2.09086 -0.00003 0.00000 -0.00092 -0.00092 2.08994 R28 2.08412 0.00000 0.00000 0.00072 0.00072 2.08484 R29 2.95752 -0.00007 0.00000 0.00164 0.00157 2.95909 R30 2.08649 0.00000 0.00000 -0.00122 -0.00122 2.08526 R31 2.08579 0.00002 0.00000 0.00117 0.00117 2.08695 A1 2.11494 0.00000 0.00000 0.00020 0.00031 2.11525 A2 1.95007 -0.00006 0.00000 -0.00355 -0.00382 1.94625 A3 2.04600 0.00009 0.00000 0.00178 0.00187 2.04786 A4 2.15272 -0.00029 0.00000 -0.00675 -0.00665 2.14607 A5 2.10121 0.00014 0.00000 0.00417 0.00399 2.10520 A6 2.01066 0.00016 0.00000 0.00241 0.00249 2.01315 A7 1.88632 -0.00027 0.00000 -0.00050 -0.00038 1.88593 A8 2.16342 -0.00014 0.00000 -0.00413 -0.00434 2.15907 A9 2.22551 0.00041 0.00000 0.00445 0.00455 2.23006 A10 1.86947 -0.00032 0.00000 -0.00042 -0.00040 1.86907 A11 2.01429 0.00013 0.00000 -0.00064 -0.00072 2.01357 A12 2.33560 0.00021 0.00000 0.00403 0.00404 2.33964 A13 1.91153 -0.00001 0.00000 0.00038 0.00046 1.91199 A14 1.90893 0.00000 0.00000 -0.00233 -0.00226 1.90666 A15 1.96366 0.00002 0.00000 0.00319 0.00296 1.96661 A16 1.84448 0.00001 0.00000 -0.00025 -0.00028 1.84420 A17 1.91420 0.00000 0.00000 0.00115 0.00119 1.91540 A18 1.91724 -0.00002 0.00000 -0.00237 -0.00229 1.91495 A19 1.91924 0.00001 0.00000 -0.00073 -0.00063 1.91860 A20 1.91264 0.00000 0.00000 0.00027 0.00027 1.91290 A21 1.93935 -0.00001 0.00000 0.00091 0.00075 1.94010 A22 1.85696 0.00001 0.00000 -0.00023 -0.00025 1.85670 A23 1.92305 -0.00001 0.00000 0.00015 0.00018 1.92324 A24 1.91079 0.00001 0.00000 -0.00042 -0.00036 1.91043 A25 1.92193 0.00000 0.00000 0.00215 0.00220 1.92413 A26 1.91204 0.00000 0.00000 -0.00007 0.00001 1.91204 A27 1.94106 -0.00004 0.00000 -0.00427 -0.00448 1.93659 A28 1.85524 -0.00001 0.00000 0.00052 0.00048 1.85572 A29 1.91769 0.00004 0.00000 0.00185 0.00197 1.91966 A30 1.91394 0.00000 0.00000 0.00004 0.00004 1.91399 A31 1.94926 0.00001 0.00000 -0.00302 -0.00333 1.94593 A32 1.91249 -0.00001 0.00000 0.00214 0.00222 1.91472 A33 1.91021 0.00001 0.00000 -0.00107 -0.00096 1.90925 A34 1.92132 -0.00002 0.00000 0.00099 0.00111 1.92242 A35 1.91952 -0.00001 0.00000 0.00019 0.00024 1.91976 A36 1.84832 0.00001 0.00000 0.00100 0.00096 1.84928 A37 1.96759 0.00005 0.00000 0.00191 0.00194 1.96953 A38 1.94418 0.00004 0.00000 -0.00210 -0.00205 1.94212 A39 1.83540 -0.00013 0.00000 0.00078 0.00065 1.83605 A40 1.86127 -0.00003 0.00000 -0.00059 -0.00061 1.86067 A41 1.91929 0.00008 0.00000 0.00150 0.00152 1.92081 A42 1.93757 0.00000 0.00000 -0.00149 -0.00144 1.93613 A43 1.90620 0.00000 0.00000 -0.00078 -0.00069 1.90550 A44 1.89164 0.00006 0.00000 -0.00057 -0.00059 1.89105 A45 1.99970 -0.00008 0.00000 0.00432 0.00421 2.00390 A46 1.86303 -0.00002 0.00000 -0.00088 -0.00090 1.86214 A47 1.90150 0.00002 0.00000 -0.00124 -0.00122 1.90028 A48 1.89698 0.00002 0.00000 -0.00118 -0.00114 1.89584 A49 1.89046 -0.00005 0.00000 0.00105 0.00114 1.89160 A50 1.90312 -0.00005 0.00000 -0.00492 -0.00485 1.89827 A51 2.01004 0.00016 0.00000 0.00667 0.00639 2.01643 A52 1.86463 0.00004 0.00000 0.00063 0.00059 1.86522 A53 1.88412 -0.00002 0.00000 -0.00059 -0.00057 1.88355 A54 1.90604 -0.00008 0.00000 -0.00310 -0.00296 1.90308 A55 1.85323 -0.00012 0.00000 -0.00465 -0.00504 1.84819 A56 1.92954 0.00005 0.00000 0.00747 0.00761 1.93715 A57 1.98605 0.00004 0.00000 -0.00307 -0.00300 1.98305 A58 1.92959 0.00005 0.00000 0.00302 0.00314 1.93273 A59 1.90910 0.00002 0.00000 -0.00252 -0.00244 1.90665 A60 1.85721 -0.00002 0.00000 -0.00010 -0.00014 1.85707 D1 2.30317 -0.00001 0.00000 0.00539 0.00541 2.30858 D2 -1.16131 0.00009 0.00000 0.01346 0.01344 -1.14787 D3 -1.45333 0.00006 0.00000 0.00341 0.00335 -1.44998 D4 1.36537 0.00016 0.00000 0.01148 0.01138 1.37675 D5 -0.69790 -0.00006 0.00000 -0.04242 -0.04236 -0.74026 D6 -2.79149 -0.00007 0.00000 -0.04737 -0.04730 -2.83878 D7 1.40299 -0.00010 0.00000 -0.05054 -0.05055 1.35244 D8 1.85525 -0.00003 0.00000 -0.04482 -0.04482 1.81043 D9 -0.23834 -0.00003 0.00000 -0.04977 -0.04976 -0.28810 D10 -2.32705 -0.00006 0.00000 -0.05294 -0.05301 -2.38006 D11 -0.73500 0.00010 0.00000 0.00035 0.00039 -0.73461 D12 2.53288 0.00009 0.00000 0.00135 0.00138 2.53426 D13 2.62265 0.00003 0.00000 0.00095 0.00102 2.62367 D14 -0.39266 0.00002 0.00000 0.00195 0.00201 -0.39065 D15 2.09608 0.00006 0.00000 0.03791 0.03789 2.13397 D16 -2.17331 0.00006 0.00000 0.03652 0.03655 -2.13675 D17 -0.03761 0.00005 0.00000 0.03400 0.03402 -0.00359 D18 -0.84627 0.00005 0.00000 0.03959 0.03959 -0.80668 D19 1.16753 0.00005 0.00000 0.03820 0.03825 1.20578 D20 -2.97995 0.00004 0.00000 0.03567 0.03572 -2.94424 D21 -0.38906 0.00008 0.00000 0.00152 0.00151 -0.38755 D22 -3.12215 0.00001 0.00000 -0.00711 -0.00707 -3.12923 D23 2.62044 0.00004 0.00000 -0.00035 -0.00038 2.62006 D24 -0.11265 -0.00003 0.00000 -0.00898 -0.00897 -0.12162 D25 0.05292 -0.00006 0.00000 -0.03984 -0.03980 0.01312 D26 -2.08076 -0.00004 0.00000 -0.04056 -0.04051 -2.12127 D27 2.18275 -0.00005 0.00000 -0.04236 -0.04236 2.14039 D28 -2.93715 -0.00001 0.00000 -0.03809 -0.03805 -2.97520 D29 1.21236 0.00001 0.00000 -0.03881 -0.03876 1.17360 D30 -0.80732 -0.00001 0.00000 -0.04061 -0.04061 -0.84793 D31 1.40546 0.00002 0.00000 0.02134 0.02135 1.42681 D32 -2.78602 0.00005 0.00000 0.02042 0.02046 -2.76557 D33 -0.68564 -0.00002 0.00000 0.01796 0.01801 -0.66763 D34 -2.16992 0.00002 0.00000 0.03066 0.03064 -2.13928 D35 -0.07821 0.00004 0.00000 0.02974 0.02974 -0.04847 D36 2.02217 -0.00002 0.00000 0.02728 0.02730 2.04947 D37 2.88497 0.00001 0.00000 -0.02980 -0.02980 2.85517 D38 -1.36288 0.00002 0.00000 -0.03035 -0.03032 -1.39319 D39 0.75109 0.00002 0.00000 -0.03010 -0.03010 0.72099 D40 0.75280 0.00000 0.00000 -0.03329 -0.03327 0.71952 D41 2.78813 0.00002 0.00000 -0.03383 -0.03379 2.75434 D42 -1.38108 0.00002 0.00000 -0.03359 -0.03357 -1.41465 D43 -1.26722 0.00001 0.00000 -0.03230 -0.03231 -1.29953 D44 0.76812 0.00002 0.00000 -0.03284 -0.03283 0.73529 D45 2.88209 0.00002 0.00000 -0.03259 -0.03261 2.84948 D46 3.06544 -0.00002 0.00000 -0.00761 -0.00754 3.05790 D47 1.03097 -0.00001 0.00000 -0.00945 -0.00941 1.02157 D48 -1.08767 0.00001 0.00000 -0.00667 -0.00655 -1.09422 D49 0.93378 -0.00002 0.00000 -0.00740 -0.00737 0.92641 D50 -1.10069 -0.00001 0.00000 -0.00924 -0.00924 -1.10993 D51 3.06386 0.00001 0.00000 -0.00645 -0.00639 3.05747 D52 -1.10270 -0.00002 0.00000 -0.00696 -0.00695 -1.10965 D53 -3.13716 -0.00002 0.00000 -0.00880 -0.00882 3.13720 D54 1.02738 0.00000 0.00000 -0.00601 -0.00597 1.02141 D55 0.66978 0.00004 0.00000 0.03965 0.03965 0.70944 D56 2.79839 0.00003 0.00000 0.04101 0.04099 2.83938 D57 -1.45468 0.00003 0.00000 0.04291 0.04294 -1.41174 D58 2.80232 0.00004 0.00000 0.04078 0.04078 2.84310 D59 -1.35225 0.00003 0.00000 0.04214 0.04212 -1.31014 D60 0.67786 0.00003 0.00000 0.04405 0.04407 0.72193 D61 -1.44774 0.00007 0.00000 0.04250 0.04254 -1.40521 D62 0.68087 0.00005 0.00000 0.04387 0.04387 0.72474 D63 2.71098 0.00005 0.00000 0.04577 0.04582 2.75680 D64 -2.52674 0.00001 0.00000 -0.01032 -0.01034 -2.53708 D65 1.73301 0.00000 0.00000 -0.00854 -0.00857 1.72444 D66 -0.38846 -0.00001 0.00000 -0.00949 -0.00949 -0.39795 D67 1.63358 -0.00001 0.00000 -0.01388 -0.01387 1.61971 D68 -0.38986 -0.00002 0.00000 -0.01210 -0.01211 -0.40197 D69 -2.51133 -0.00003 0.00000 -0.01305 -0.01302 -2.52435 D70 -0.42200 -0.00002 0.00000 -0.01317 -0.01318 -0.43518 D71 -2.44543 -0.00003 0.00000 -0.01140 -0.01142 -2.45686 D72 1.71628 -0.00004 0.00000 -0.01235 -0.01234 1.70394 D73 -1.17485 0.00000 0.00000 -0.02748 -0.02753 -1.20237 D74 3.08531 0.00001 0.00000 -0.02617 -0.02626 3.05906 D75 0.93609 0.00005 0.00000 -0.02300 -0.02311 0.91298 D76 0.96598 -0.00003 0.00000 -0.02641 -0.02641 0.93957 D77 -1.05705 -0.00002 0.00000 -0.02510 -0.02514 -1.08219 D78 3.07691 0.00001 0.00000 -0.02194 -0.02199 3.05492 D79 2.98980 -0.00003 0.00000 -0.02878 -0.02876 2.96104 D80 0.96677 -0.00002 0.00000 -0.02747 -0.02749 0.93929 D81 -1.18245 0.00001 0.00000 -0.02430 -0.02434 -1.20679 D82 -0.33976 0.00005 0.00000 0.04678 0.04674 -0.29301 D83 1.75380 0.00006 0.00000 0.05463 0.05459 1.80840 D84 -2.48981 0.00007 0.00000 0.05477 0.05479 -2.43502 D85 1.77462 0.00008 0.00000 0.05211 0.05205 1.82667 D86 -2.41500 0.00009 0.00000 0.05996 0.05990 -2.35510 D87 -0.37542 0.00010 0.00000 0.06010 0.06009 -0.31533 D88 -2.48743 0.00007 0.00000 0.05090 0.05088 -2.43654 D89 -0.39387 0.00008 0.00000 0.05875 0.05874 -0.33514 D90 1.64571 0.00009 0.00000 0.05889 0.05893 1.70464 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.170801 0.001800 NO RMS Displacement 0.037818 0.001200 NO Predicted change in Energy=-5.829021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263096 -0.705725 -1.076772 2 6 0 -1.043694 -0.803044 -0.999614 3 6 0 -0.616889 0.431828 -0.489061 4 6 0 0.724977 0.599559 -0.829061 5 1 0 1.853514 -0.909516 -1.958217 6 1 0 -0.772138 -1.159013 -1.988992 7 6 0 -2.123856 -1.579102 -0.313745 8 1 0 -2.959546 -1.758251 -1.022117 9 1 0 -1.737770 -2.584652 -0.045200 10 6 0 -2.653062 -0.872678 0.946408 11 1 0 -3.620719 -1.313004 1.246574 12 1 0 -1.956528 -1.045571 1.789245 13 6 0 -2.807648 0.637123 0.711915 14 1 0 -3.268120 1.115842 1.594508 15 1 0 -3.500499 0.811696 -0.133711 16 6 0 -1.447407 1.289181 0.409751 17 1 0 -1.595945 2.284109 -0.055314 18 1 0 -0.896691 1.473573 1.355187 19 6 0 1.726856 1.661970 -0.576723 20 1 0 2.159166 2.073508 -1.506522 21 1 0 1.280173 2.512960 -0.032634 22 6 0 2.843433 0.977877 0.276511 23 1 0 3.250727 1.710096 0.994551 24 1 0 3.674262 0.697989 -0.397477 25 6 0 2.387939 -0.285146 1.051913 26 1 0 1.693053 0.029072 1.852861 27 1 0 3.265944 -0.733234 1.547380 28 6 0 1.670536 -1.381453 0.194340 29 1 0 2.350693 -2.226569 -0.007690 30 1 0 0.821786 -1.794411 0.767679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310131 0.000000 3 C 2.274594 1.402759 0.000000 4 C 1.433423 2.263754 1.394395 0.000000 5 H 1.080309 3.053533 3.171831 2.196792 0.000000 6 H 2.275916 1.085968 2.191956 2.584448 2.637658 7 C 3.580006 1.496473 2.519032 3.623253 4.355697 8 H 4.352184 2.140892 3.250944 4.378613 4.976161 9 H 3.687778 2.137001 3.248467 4.101068 4.400345 10 C 4.411057 2.526246 2.812172 4.090345 5.361663 11 H 5.442277 3.456368 3.883280 5.181817 6.356155 12 H 4.323833 2.944456 3.027874 4.092975 5.345876 13 C 4.644739 2.848675 2.506774 3.854278 5.590002 14 H 5.566486 3.919141 3.440663 4.699475 6.554011 15 H 5.087609 3.064811 2.930150 4.287559 5.912431 16 C 3.679162 2.554741 1.494215 2.594126 4.619266 17 H 4.261057 3.275240 2.139540 2.970366 5.071394 18 H 3.915156 3.278670 2.136533 2.857384 4.921522 19 C 2.463961 3.732436 2.648410 1.481942 2.921832 20 H 2.951570 4.334722 3.381837 2.165266 3.032471 21 H 3.383852 4.163086 2.852767 2.145610 3.968618 22 C 2.676444 4.462054 3.585819 2.419353 3.088074 23 H 3.751965 5.360467 4.335150 3.307304 4.187291 24 H 2.871511 4.987462 4.300373 2.982321 2.887058 25 C 2.444065 4.031511 3.452194 2.661993 3.120309 26 H 3.050825 4.039655 3.314007 2.907805 3.928232 27 H 3.301262 5.006499 4.536613 3.725630 3.783549 28 C 1.496108 3.021113 2.997889 2.421949 2.211268 29 H 2.153780 3.812112 4.013146 3.362232 2.405487 30 H 2.186776 2.754296 2.933483 2.879244 3.045982 6 7 8 9 10 6 H 0.000000 7 C 2.193187 0.000000 8 H 2.465500 1.110074 0.000000 9 H 2.596772 1.110094 1.769193 0.000000 10 C 3.498062 1.538532 2.180198 2.179885 0.000000 11 H 4.313585 2.178532 2.404653 2.613669 1.104693 12 H 3.961152 2.176056 3.068830 2.404540 1.106989 13 C 3.829400 2.535982 2.961040 3.478174 1.535703 14 H 4.924061 3.494781 3.899020 4.327155 2.180033 15 H 3.843139 2.764683 2.772458 3.827561 2.172999 16 C 3.493367 3.034481 3.691024 3.911250 2.532833 17 H 4.033963 3.907669 4.374333 4.870836 3.476528 18 H 4.257882 3.689186 4.511278 4.374664 2.959195 19 C 4.024602 5.040008 5.818819 5.506355 5.284700 20 H 4.390274 5.754003 6.412350 6.246601 6.152594 21 H 4.639257 5.330235 6.098979 5.924001 5.281232 22 C 4.771913 5.617873 6.545792 5.812274 5.838217 23 H 5.772067 6.435573 7.393502 6.664161 6.444204 24 H 5.074628 6.229794 7.101458 6.339553 6.656430 25 C 4.471782 4.888316 5.921759 4.849006 5.076221 26 H 4.716836 4.674313 5.753842 4.712190 4.530290 27 H 5.384545 5.764479 6.812467 5.567874 5.951071 28 C 3.283759 3.833357 4.802021 3.622377 4.417913 29 H 3.849325 4.531498 5.426511 4.104286 5.270758 30 H 3.247085 3.145257 4.183677 2.799389 3.599459 11 12 13 14 15 11 H 0.000000 12 H 1.770747 0.000000 13 C 2.179436 2.171752 0.000000 14 H 2.478846 2.535726 1.104617 0.000000 15 H 2.536531 3.087239 1.107068 1.770097 0.000000 16 C 3.492123 2.759217 1.538420 2.179149 2.176816 17 H 4.328261 3.823505 2.183901 2.623534 2.408624 18 H 3.898350 2.767264 2.182934 2.410170 3.071597 19 C 6.385252 5.147417 4.824171 5.473782 5.314552 20 H 7.242587 6.126146 5.626180 6.323682 5.958908 21 H 6.347686 5.143795 4.558881 5.028569 5.075366 22 C 6.926357 5.424236 5.678063 6.253578 6.359352 23 H 7.511286 5.944808 6.159144 6.573314 6.903560 24 H 7.743626 6.287094 6.576444 7.234589 7.180508 25 C 6.099046 4.471722 5.287750 5.852195 6.105937 26 H 5.514067 3.805043 4.682712 5.085377 5.615331 27 H 6.917568 5.237392 6.282070 6.790825 7.141262 28 C 5.395300 3.976447 4.939298 5.708527 5.626466 29 H 6.169728 4.814134 5.943657 6.731257 6.594193 30 H 4.494101 3.053422 4.369012 5.087294 5.127031 16 17 18 19 20 16 C 0.000000 17 H 1.108255 0.000000 18 H 1.109566 1.770717 0.000000 19 C 3.344855 3.420516 3.263552 0.000000 20 H 4.158683 4.031280 4.229369 1.104890 0.000000 21 H 3.022091 2.885298 2.783004 1.104420 1.771466 22 C 4.304181 4.639442 3.924001 1.562924 2.201779 23 H 4.753065 4.992188 4.169782 2.189383 2.752987 24 H 5.218489 5.514339 4.956509 2.180316 2.327563 25 C 4.195326 4.868096 3.738163 2.623117 3.487287 26 H 3.678713 4.420841 3.006832 2.927520 3.960105 27 H 5.253575 5.942302 4.715344 3.552127 4.292909 28 C 4.110992 4.916154 4.011158 3.140084 3.881809 29 H 5.192334 5.993700 5.108228 3.979159 4.557833 30 H 3.845243 4.812179 3.738723 3.817478 4.682026 21 22 23 24 25 21 H 0.000000 22 C 2.212653 0.000000 23 H 2.362792 1.103456 0.000000 24 H 3.026367 1.105836 1.772423 0.000000 25 C 3.198873 1.550468 2.174554 2.172996 0.000000 26 H 3.145674 2.169904 2.447220 3.071914 1.105946 27 H 4.120377 2.172907 2.505137 2.448998 1.103251 28 C 3.920504 2.636072 3.563006 2.947753 1.565882 29 H 4.858990 3.254542 4.160755 3.233699 2.212074 30 H 4.405005 3.466105 4.269987 3.963113 2.193514 26 27 28 29 30 26 H 0.000000 27 H 1.774377 0.000000 28 C 2.177332 2.190030 0.000000 29 H 2.997008 2.342217 1.103473 0.000000 30 H 2.293865 2.776318 1.104368 1.767913 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.212725 -0.988142 -0.893306 2 6 0 -1.083101 -0.748268 -0.984672 3 6 0 -0.508510 0.464953 -0.577641 4 6 0 0.861525 0.400099 -0.828911 5 1 0 1.818593 -1.375221 -1.699631 6 1 0 -0.808084 -1.252440 -1.906357 7 6 0 -2.306748 -1.277942 -0.305287 8 1 0 -3.115170 -1.418687 -1.052890 9 1 0 -2.092229 -2.289592 0.098265 10 6 0 -2.800174 -0.361111 0.827423 11 1 0 -3.839186 -0.621842 1.097271 12 1 0 -2.189843 -0.530981 1.735204 13 6 0 -2.712985 1.117432 0.421596 14 1 0 -3.149618 1.756505 1.209705 15 1 0 -3.319259 1.288106 -0.488844 16 6 0 -1.254783 1.530493 0.157464 17 1 0 -1.224497 2.475073 -0.421398 18 1 0 -0.741243 1.744479 1.117476 19 6 0 1.993614 1.332168 -0.614959 20 1 0 2.538284 1.566666 -1.547228 21 1 0 1.646777 2.295599 -0.201136 22 6 0 2.941509 0.601560 0.390247 23 1 0 3.409154 1.347731 1.055192 24 1 0 3.760659 0.129936 -0.183720 25 6 0 2.256180 -0.484729 1.258724 26 1 0 1.568600 0.016262 1.965376 27 1 0 3.025635 -0.991463 1.865620 28 6 0 1.436596 -1.561235 0.470434 29 1 0 1.993922 -2.511894 0.413093 30 1 0 0.502406 -1.779916 1.017331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7363026 0.6658916 0.5952246 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5253388072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004438 -0.000632 -0.000906 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903733044672E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0021 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 0.000143563 0.000181668 -0.000102152 2 6 -0.000270987 0.000202148 -0.000305870 3 6 -0.000458924 0.000236048 0.000480984 4 6 -0.000023209 0.000002457 -0.000225050 5 1 0.000001811 0.000007046 0.000069020 6 1 -0.000176752 -0.000366121 -0.000043574 7 6 0.000175948 -0.000230857 -0.000145756 8 1 -0.000032741 0.000045725 0.000031779 9 1 -0.000046936 0.000013288 -0.000089099 10 6 -0.000139999 -0.000089934 0.000093433 11 1 0.000001214 -0.000014610 0.000038619 12 1 0.000037796 -0.000023513 0.000035553 13 6 0.000105105 0.000183729 -0.000055510 14 1 0.000019606 0.000009509 -0.000005844 15 1 0.000016408 0.000026951 0.000004865 16 6 0.000319535 -0.000060325 -0.000164444 17 1 0.000033628 -0.000000938 -0.000009822 18 1 -0.000024895 -0.000002753 -0.000044598 19 6 -0.000077351 -0.000013465 0.000164761 20 1 0.000015902 -0.000038206 0.000017320 21 1 -0.000026433 -0.000010274 -0.000018011 22 6 0.000026857 0.000020846 -0.000106754 23 1 -0.000006163 0.000002040 -0.000001504 24 1 -0.000016605 -0.000004296 -0.000001841 25 6 0.000225831 -0.000089614 0.000213802 26 1 -0.000010230 0.000036662 0.000017168 27 1 -0.000024723 0.000006750 0.000057405 28 6 0.000086581 -0.000056714 0.000144447 29 1 0.000038153 0.000038210 -0.000032709 30 1 0.000088012 -0.000011460 -0.000016616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480984 RMS 0.000130965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917119 RMS 0.000162546 Search for a saddle point. Step number 24 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10355 0.00039 0.00126 0.00195 0.00312 Eigenvalues --- 0.00861 0.01057 0.01419 0.01434 0.02077 Eigenvalues --- 0.02610 0.02804 0.03068 0.03070 0.03151 Eigenvalues --- 0.03161 0.03218 0.03329 0.03375 0.03386 Eigenvalues --- 0.03469 0.03677 0.04062 0.04115 0.04618 Eigenvalues --- 0.04733 0.05451 0.05787 0.06113 0.06585 Eigenvalues --- 0.06658 0.06693 0.06803 0.07067 0.07120 Eigenvalues --- 0.07160 0.07257 0.07449 0.07839 0.08564 Eigenvalues --- 0.08735 0.09418 0.09544 0.09598 0.09718 Eigenvalues --- 0.11373 0.12741 0.13277 0.14852 0.15405 Eigenvalues --- 0.16736 0.16912 0.17760 0.23914 0.24324 Eigenvalues --- 0.24434 0.24523 0.25053 0.25146 0.25311 Eigenvalues --- 0.25324 0.25414 0.25428 0.25443 0.25447 Eigenvalues --- 0.25887 0.26060 0.27333 0.27380 0.27467 Eigenvalues --- 0.27539 0.30516 0.30868 0.33517 0.33741 Eigenvalues --- 0.34432 0.34539 0.36475 0.37021 0.41746 Eigenvalues --- 0.42308 0.48736 0.60837 0.65892 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38825 0.34646 0.26902 -0.26490 -0.23439 D12 D23 D24 D3 D28 1 0.21405 0.19722 0.18882 0.18414 -0.18017 RFO step: Lambda0=8.144449027D-06 Lambda=-2.32494594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756386 RMS(Int)= 0.00002854 Iteration 2 RMS(Cart)= 0.00003778 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70878 0.00009 0.00000 0.00043 0.00043 2.70921 R2 2.04149 -0.00006 0.00000 -0.00013 -0.00013 2.04136 R3 2.82724 0.00039 0.00000 0.00084 0.00084 2.82808 R4 2.65083 0.00052 0.00000 0.00097 0.00098 2.65181 R5 2.05218 0.00012 0.00000 0.00002 0.00002 2.05220 R6 2.82792 0.00000 0.00000 0.00037 0.00037 2.82829 R7 2.63503 0.00039 0.00000 -0.00062 -0.00062 2.63441 R8 2.82366 -0.00040 0.00000 -0.00118 -0.00118 2.82248 R9 2.80046 0.00003 0.00000 0.00009 0.00009 2.80056 R10 2.09774 0.00000 0.00000 0.00019 0.00019 2.09792 R11 2.09777 -0.00005 0.00000 -0.00062 -0.00062 2.09716 R12 2.90740 0.00016 0.00000 0.00049 0.00049 2.90789 R13 2.08757 0.00002 0.00000 -0.00016 -0.00016 2.08740 R14 2.09191 0.00005 0.00000 0.00019 0.00019 2.09210 R15 2.90206 0.00018 0.00000 0.00074 0.00074 2.90280 R16 2.08742 -0.00001 0.00000 -0.00002 -0.00002 2.08740 R17 2.09206 -0.00001 0.00000 -0.00009 -0.00009 2.09197 R18 2.90719 -0.00010 0.00000 -0.00005 -0.00006 2.90714 R19 2.09430 0.00000 0.00000 0.00012 0.00012 2.09442 R20 2.09678 -0.00005 0.00000 -0.00009 -0.00009 2.09669 R21 2.08794 -0.00002 0.00000 0.00003 0.00003 2.08797 R22 2.08705 -0.00001 0.00000 -0.00001 -0.00001 2.08704 R23 2.95350 0.00002 0.00000 -0.00025 -0.00025 2.95325 R24 2.08523 0.00000 0.00000 -0.00004 -0.00004 2.08519 R25 2.08973 -0.00001 0.00000 -0.00004 -0.00004 2.08968 R26 2.92996 -0.00001 0.00000 -0.00010 -0.00010 2.92986 R27 2.08994 0.00003 0.00000 0.00017 0.00017 2.09011 R28 2.08484 0.00000 0.00000 -0.00018 -0.00018 2.08466 R29 2.95909 0.00008 0.00000 -0.00019 -0.00019 2.95890 R30 2.08526 0.00000 0.00000 0.00024 0.00024 2.08550 R31 2.08695 -0.00007 0.00000 -0.00040 -0.00040 2.08655 A1 2.11525 -0.00001 0.00000 -0.00043 -0.00043 2.11482 A2 1.94625 0.00013 0.00000 0.00092 0.00092 1.94717 A3 2.04786 -0.00014 0.00000 -0.00104 -0.00103 2.04683 A4 2.14607 0.00040 0.00000 0.00364 0.00365 2.14972 A5 2.10520 -0.00006 0.00000 -0.00170 -0.00171 2.10349 A6 2.01315 -0.00035 0.00000 -0.00215 -0.00215 2.01100 A7 1.88593 0.00091 0.00000 -0.00026 -0.00025 1.88568 A8 2.15907 0.00002 0.00000 0.00222 0.00220 2.16128 A9 2.23006 -0.00092 0.00000 -0.00209 -0.00208 2.22798 A10 1.86907 0.00088 0.00000 -0.00014 -0.00014 1.86893 A11 2.01357 -0.00036 0.00000 0.00089 0.00089 2.01446 A12 2.33964 -0.00056 0.00000 -0.00095 -0.00094 2.33870 A13 1.91199 0.00001 0.00000 -0.00048 -0.00047 1.91152 A14 1.90666 0.00002 0.00000 0.00125 0.00126 1.90792 A15 1.96661 -0.00003 0.00000 -0.00104 -0.00107 1.96554 A16 1.84420 -0.00001 0.00000 0.00008 0.00008 1.84428 A17 1.91540 0.00000 0.00000 -0.00099 -0.00099 1.91441 A18 1.91495 0.00002 0.00000 0.00127 0.00127 1.91623 A19 1.91860 0.00002 0.00000 0.00056 0.00057 1.91918 A20 1.91290 0.00001 0.00000 -0.00029 -0.00029 1.91261 A21 1.94010 -0.00005 0.00000 -0.00067 -0.00068 1.93942 A22 1.85670 -0.00002 0.00000 0.00005 0.00005 1.85675 A23 1.92324 0.00004 0.00000 0.00031 0.00031 1.92355 A24 1.91043 0.00001 0.00000 0.00006 0.00006 1.91050 A25 1.92413 0.00001 0.00000 -0.00032 -0.00032 1.92382 A26 1.91204 -0.00001 0.00000 -0.00013 -0.00013 1.91192 A27 1.93659 0.00006 0.00000 0.00097 0.00096 1.93754 A28 1.85572 0.00001 0.00000 -0.00006 -0.00006 1.85566 A29 1.91966 -0.00004 0.00000 -0.00031 -0.00030 1.91935 A30 1.91399 -0.00002 0.00000 -0.00019 -0.00019 1.91379 A31 1.94593 0.00007 0.00000 0.00042 0.00040 1.94633 A32 1.91472 -0.00003 0.00000 -0.00009 -0.00008 1.91464 A33 1.90925 -0.00003 0.00000 0.00004 0.00005 1.90930 A34 1.92242 -0.00001 0.00000 0.00010 0.00010 1.92252 A35 1.91976 0.00000 0.00000 -0.00022 -0.00022 1.91955 A36 1.84928 0.00000 0.00000 -0.00029 -0.00029 1.84899 A37 1.96953 -0.00008 0.00000 -0.00041 -0.00041 1.96913 A38 1.94212 -0.00011 0.00000 -0.00040 -0.00040 1.94172 A39 1.83605 0.00028 0.00000 0.00102 0.00101 1.83706 A40 1.86067 0.00005 0.00000 0.00011 0.00011 1.86077 A41 1.92081 -0.00016 0.00000 -0.00057 -0.00057 1.92024 A42 1.93613 0.00000 0.00000 0.00025 0.00025 1.93639 A43 1.90550 -0.00002 0.00000 0.00004 0.00004 1.90555 A44 1.89105 -0.00007 0.00000 0.00017 0.00017 1.89121 A45 2.00390 0.00014 0.00000 -0.00075 -0.00075 2.00315 A46 1.86214 0.00003 0.00000 0.00016 0.00016 1.86230 A47 1.90028 -0.00004 0.00000 0.00038 0.00038 1.90066 A48 1.89584 -0.00004 0.00000 0.00005 0.00005 1.89589 A49 1.89160 0.00010 0.00000 -0.00009 -0.00009 1.89152 A50 1.89827 0.00005 0.00000 0.00115 0.00115 1.89942 A51 2.01643 -0.00027 0.00000 -0.00185 -0.00185 2.01458 A52 1.86522 -0.00005 0.00000 -0.00032 -0.00032 1.86490 A53 1.88355 0.00006 0.00000 0.00049 0.00049 1.88404 A54 1.90308 0.00012 0.00000 0.00069 0.00069 1.90377 A55 1.84819 0.00015 0.00000 0.00187 0.00186 1.85006 A56 1.93715 -0.00002 0.00000 -0.00169 -0.00169 1.93546 A57 1.98305 -0.00006 0.00000 0.00011 0.00011 1.98315 A58 1.93273 -0.00009 0.00000 -0.00097 -0.00097 1.93176 A59 1.90665 -0.00002 0.00000 0.00046 0.00046 1.90712 A60 1.85707 0.00003 0.00000 0.00018 0.00018 1.85725 D1 2.30858 0.00006 0.00000 -0.00352 -0.00351 2.30507 D2 -1.14787 -0.00015 0.00000 -0.00422 -0.00422 -1.15209 D3 -1.44998 -0.00002 0.00000 -0.00470 -0.00470 -1.45468 D4 1.37675 -0.00023 0.00000 -0.00540 -0.00540 1.37135 D5 -0.74026 -0.00002 0.00000 0.00545 0.00546 -0.73480 D6 -2.83878 0.00000 0.00000 0.00642 0.00643 -2.83236 D7 1.35244 0.00002 0.00000 0.00734 0.00734 1.35978 D8 1.81043 -0.00006 0.00000 0.00452 0.00452 1.81495 D9 -0.28810 -0.00003 0.00000 0.00549 0.00549 -0.28261 D10 -2.38006 -0.00001 0.00000 0.00640 0.00640 -2.37366 D11 -0.73461 -0.00008 0.00000 -0.00223 -0.00223 -0.73683 D12 2.53426 -0.00009 0.00000 -0.00099 -0.00099 2.53327 D13 2.62367 -0.00004 0.00000 -0.00077 -0.00077 2.62290 D14 -0.39065 -0.00004 0.00000 0.00047 0.00047 -0.39018 D15 2.13397 -0.00005 0.00000 -0.01351 -0.01351 2.12046 D16 -2.13675 -0.00005 0.00000 -0.01298 -0.01298 -2.14973 D17 -0.00359 -0.00003 0.00000 -0.01117 -0.01117 -0.01476 D18 -0.80668 -0.00009 0.00000 -0.01285 -0.01285 -0.81953 D19 1.20578 -0.00010 0.00000 -0.01232 -0.01232 1.19346 D20 -2.94424 -0.00007 0.00000 -0.01052 -0.01052 -2.95475 D21 -0.38755 -0.00029 0.00000 -0.00064 -0.00064 -0.38819 D22 -3.12923 -0.00018 0.00000 -0.00029 -0.00029 -3.12952 D23 2.62006 -0.00019 0.00000 -0.00153 -0.00153 2.61853 D24 -0.12162 -0.00008 0.00000 -0.00118 -0.00118 -0.12280 D25 0.01312 0.00005 0.00000 0.01039 0.01040 0.02351 D26 -2.12127 0.00004 0.00000 0.01005 0.01005 -2.11121 D27 2.14039 0.00008 0.00000 0.01042 0.01042 2.15081 D28 -2.97520 -0.00011 0.00000 0.01165 0.01165 -2.96355 D29 1.17360 -0.00012 0.00000 0.01131 0.01131 1.18491 D30 -0.84793 -0.00009 0.00000 0.01168 0.01168 -0.83625 D31 1.42681 0.00000 0.00000 0.00243 0.00243 1.42924 D32 -2.76557 -0.00006 0.00000 0.00200 0.00200 -2.76356 D33 -0.66763 0.00006 0.00000 0.00270 0.00271 -0.66492 D34 -2.13928 0.00008 0.00000 0.00185 0.00185 -2.13744 D35 -0.04847 0.00002 0.00000 0.00142 0.00142 -0.04705 D36 2.04947 0.00014 0.00000 0.00212 0.00212 2.05159 D37 2.85517 -0.00001 0.00000 0.01042 0.01042 2.86559 D38 -1.39319 -0.00002 0.00000 0.01064 0.01064 -1.38255 D39 0.72099 -0.00004 0.00000 0.01008 0.01009 0.73108 D40 0.71952 0.00000 0.00000 0.01247 0.01247 0.73199 D41 2.75434 0.00000 0.00000 0.01269 0.01269 2.76704 D42 -1.41465 -0.00002 0.00000 0.01214 0.01214 -1.40252 D43 -1.29953 0.00001 0.00000 0.01221 0.01221 -1.28732 D44 0.73529 0.00000 0.00000 0.01244 0.01244 0.74773 D45 2.84948 -0.00002 0.00000 0.01188 0.01188 2.86136 D46 3.05790 0.00001 0.00000 0.00003 0.00004 3.05794 D47 1.02157 0.00000 0.00000 0.00037 0.00037 1.02194 D48 -1.09422 0.00000 0.00000 0.00007 0.00008 -1.09414 D49 0.92641 -0.00001 0.00000 -0.00045 -0.00044 0.92597 D50 -1.10993 -0.00001 0.00000 -0.00011 -0.00011 -1.11003 D51 3.05747 -0.00002 0.00000 -0.00041 -0.00040 3.05707 D52 -1.10965 -0.00001 0.00000 -0.00072 -0.00072 -1.11037 D53 3.13720 -0.00002 0.00000 -0.00039 -0.00039 3.13682 D54 1.02141 -0.00002 0.00000 -0.00068 -0.00068 1.02074 D55 0.70944 -0.00002 0.00000 -0.01003 -0.01003 0.69941 D56 2.83938 -0.00001 0.00000 -0.00979 -0.00979 2.82959 D57 -1.41174 -0.00002 0.00000 -0.01021 -0.01021 -1.42195 D58 2.84310 0.00000 0.00000 -0.00999 -0.00999 2.83311 D59 -1.31014 0.00000 0.00000 -0.00975 -0.00975 -1.31989 D60 0.72193 0.00000 0.00000 -0.01017 -0.01017 0.71175 D61 -1.40521 -0.00002 0.00000 -0.01036 -0.01036 -1.41557 D62 0.72474 -0.00002 0.00000 -0.01012 -0.01012 0.71462 D63 2.75680 -0.00003 0.00000 -0.01054 -0.01054 2.74626 D64 -2.53708 -0.00003 0.00000 -0.00329 -0.00329 -2.54037 D65 1.72444 -0.00002 0.00000 -0.00360 -0.00360 1.72084 D66 -0.39795 0.00000 0.00000 -0.00329 -0.00329 -0.40124 D67 1.61971 -0.00003 0.00000 -0.00310 -0.00310 1.61661 D68 -0.40197 -0.00001 0.00000 -0.00341 -0.00341 -0.40537 D69 -2.52435 0.00001 0.00000 -0.00310 -0.00309 -2.52745 D70 -0.43518 0.00001 0.00000 -0.00303 -0.00303 -0.43821 D71 -2.45686 0.00003 0.00000 -0.00333 -0.00333 -2.46019 D72 1.70394 0.00004 0.00000 -0.00302 -0.00302 1.70092 D73 -1.20237 -0.00003 0.00000 0.00522 0.00522 -1.19715 D74 3.05906 -0.00005 0.00000 0.00503 0.00503 3.06409 D75 0.91298 -0.00006 0.00000 0.00454 0.00454 0.91752 D76 0.93957 0.00001 0.00000 0.00504 0.00504 0.94461 D77 -1.08219 0.00000 0.00000 0.00486 0.00485 -1.07733 D78 3.05492 -0.00001 0.00000 0.00436 0.00436 3.05928 D79 2.96104 0.00000 0.00000 0.00547 0.00547 2.96651 D80 0.93929 -0.00002 0.00000 0.00528 0.00528 0.94457 D81 -1.20679 -0.00003 0.00000 0.00479 0.00479 -1.20200 D82 -0.29301 -0.00005 0.00000 -0.00545 -0.00545 -0.29847 D83 1.80840 -0.00003 0.00000 -0.00690 -0.00690 1.80150 D84 -2.43502 -0.00006 0.00000 -0.00696 -0.00696 -2.44198 D85 1.82667 -0.00006 0.00000 -0.00643 -0.00643 1.82024 D86 -2.35510 -0.00004 0.00000 -0.00788 -0.00788 -2.36298 D87 -0.31533 -0.00007 0.00000 -0.00794 -0.00794 -0.32327 D88 -2.43654 -0.00002 0.00000 -0.00619 -0.00619 -2.44273 D89 -0.33514 -0.00001 0.00000 -0.00763 -0.00763 -0.34277 D90 1.70464 -0.00004 0.00000 -0.00770 -0.00770 1.69694 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.031670 0.001800 NO RMS Displacement 0.007566 0.001200 NO Predicted change in Energy=-7.609041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262044 -0.708282 -1.074902 2 6 0 -1.044682 -0.803512 -1.005227 3 6 0 -0.618281 0.431762 -0.493893 4 6 0 0.724348 0.598005 -0.830250 5 1 0 1.851949 -0.914041 -1.956149 6 1 0 -0.774305 -1.162600 -1.993812 7 6 0 -2.126999 -1.577175 -0.319624 8 1 0 -2.967796 -1.743845 -1.025150 9 1 0 -1.748249 -2.587650 -0.060637 10 6 0 -2.645065 -0.874363 0.947474 11 1 0 -3.609078 -1.316376 1.256436 12 1 0 -1.939769 -1.048203 1.782932 13 6 0 -2.803357 0.636094 0.717148 14 1 0 -3.255906 1.112450 1.605091 15 1 0 -3.504620 0.811382 -0.121304 16 6 0 -1.447365 1.291312 0.403108 17 1 0 -1.602213 2.282594 -0.067798 18 1 0 -0.892552 1.484442 1.344340 19 6 0 1.725521 1.660534 -0.575339 20 1 0 2.159215 2.072515 -1.504318 21 1 0 1.277114 2.511035 -0.031914 22 6 0 2.841583 0.977478 0.279158 23 1 0 3.249400 1.710821 0.995724 24 1 0 3.672147 0.695346 -0.394181 25 6 0 2.384226 -0.283526 1.056637 26 1 0 1.685145 0.032528 1.853328 27 1 0 3.259746 -0.729729 1.557954 28 6 0 1.671829 -1.381557 0.197282 29 1 0 2.356622 -2.222897 -0.005554 30 1 0 0.824995 -1.799522 0.769414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309742 0.000000 3 C 2.274400 1.403276 0.000000 4 C 1.433652 2.263699 1.394067 0.000000 5 H 1.080241 3.050728 3.170397 2.196683 0.000000 6 H 2.279806 1.085978 2.194559 2.588352 2.638259 7 C 3.579251 1.496669 2.518418 3.622475 4.353159 8 H 4.355044 2.140792 3.245877 4.376548 4.978481 9 H 3.690883 2.137850 3.252905 4.105415 4.399472 10 C 4.402623 2.525725 2.809156 4.084251 5.353105 11 H 5.434404 3.457496 3.881303 5.176649 6.348653 12 H 4.305156 2.938517 3.020027 4.078754 5.326899 13 C 4.641797 2.851663 2.506578 3.852349 5.587604 14 H 5.559613 3.920992 3.438915 4.694460 6.548227 15 H 5.093114 3.072539 2.934942 4.293286 5.919170 16 C 3.677471 2.556140 1.493593 2.591946 4.616834 17 H 4.261874 3.273174 2.138985 2.971878 5.071054 18 H 3.911912 3.283039 2.135992 2.851136 4.917137 19 C 2.464887 3.732339 2.647626 1.481991 2.924219 20 H 2.953328 4.334233 3.380460 2.165038 3.036129 21 H 3.384089 4.162246 2.851196 2.145361 3.970423 22 C 2.677725 4.463701 3.586931 2.420221 3.090925 23 H 3.753550 5.363284 4.337500 3.308841 4.190027 24 H 2.870915 4.986825 4.299673 2.981468 2.888423 25 C 2.446052 4.034734 3.454103 2.663200 3.123740 26 H 3.049976 4.040081 3.312795 2.905940 3.928859 27 H 3.305028 5.010334 4.538528 3.727551 3.790090 28 C 1.496555 3.026483 3.001742 2.423264 2.210945 29 H 2.153059 3.818752 4.016931 3.361834 2.402627 30 H 2.187080 2.763527 2.942384 2.883954 3.044241 6 7 8 9 10 6 H 0.000000 7 C 2.191930 0.000000 8 H 2.467296 1.110173 0.000000 9 H 2.591620 1.109768 1.769063 0.000000 10 C 3.497711 1.538789 2.179770 2.180807 0.000000 11 H 4.315518 2.179115 2.408238 2.610269 1.104606 12 H 3.954135 2.176145 3.070192 2.409424 1.107092 13 C 3.834274 2.535926 2.954108 3.480048 1.536095 14 H 4.928112 3.494716 3.893532 4.328790 2.180141 15 H 3.854544 2.764484 2.763024 3.826478 2.173213 16 C 3.495700 3.035204 3.682908 3.918155 2.533963 17 H 4.032905 3.903414 4.358159 4.872439 3.476305 18 H 4.261933 3.696774 4.510317 4.391824 2.965260 19 C 4.028807 5.038856 5.815441 5.511721 5.276996 20 H 4.394441 5.752857 6.409402 6.250570 6.146257 21 H 4.642516 5.327685 6.091780 5.928763 5.272913 22 C 4.777130 5.618861 6.546426 5.821697 5.829174 23 H 5.777896 6.437914 7.394063 6.676021 6.436632 24 H 5.077570 6.228965 7.101874 6.345865 6.646141 25 C 4.478206 4.890683 5.925412 4.861547 5.065054 26 H 4.719927 4.673897 5.752477 4.724065 4.515943 27 H 5.392216 5.767191 6.817854 5.581373 5.938047 28 C 3.291263 3.838823 4.811623 3.635673 4.410851 29 H 3.857474 4.540755 5.442287 4.121413 5.267227 30 H 3.255587 3.154317 4.196287 2.816330 3.595683 11 12 13 14 15 11 H 0.000000 12 H 1.770793 0.000000 13 C 2.179945 2.172220 0.000000 14 H 2.479009 2.536191 1.104607 0.000000 15 H 2.537013 3.087544 1.107021 1.770011 0.000000 16 C 3.493023 2.760382 1.538390 2.178892 2.176612 17 H 4.328244 3.825357 2.183999 2.627260 2.405511 18 H 3.902797 2.775486 2.182714 2.406618 3.069857 19 C 6.377723 5.131574 4.819828 5.465280 5.318043 20 H 7.237372 6.111183 5.623641 6.317727 5.965083 21 H 6.339069 5.129345 4.552663 5.018376 5.075607 22 C 6.915770 5.406112 5.672189 6.241449 6.360994 23 H 7.501375 5.929536 6.153740 6.561127 6.904602 24 H 7.732258 6.266848 6.570443 7.222810 7.182890 25 C 6.084932 4.450749 5.279392 5.836149 6.104496 26 H 5.495873 3.783245 4.669245 5.063777 5.607089 27 H 6.900422 5.214116 6.271655 6.771231 7.138038 28 C 5.386468 3.958416 4.936444 5.699524 5.630818 29 H 6.164737 4.799746 5.943191 6.724521 6.601091 30 H 4.486828 3.039016 4.370343 5.082489 5.133787 16 17 18 19 20 16 C 0.000000 17 H 1.108319 0.000000 18 H 1.109519 1.770536 0.000000 19 C 3.340793 3.423211 3.251228 0.000000 20 H 4.154031 4.031881 4.215918 1.104907 0.000000 21 H 3.016580 2.888598 2.766843 1.104415 1.771546 22 C 4.302201 4.644462 3.916042 1.562794 2.201253 23 H 4.752556 4.999616 4.162758 2.189287 2.751279 24 H 5.215386 5.517677 4.947889 2.180311 2.327651 25 C 4.193842 4.872476 3.734402 2.622329 3.487126 26 H 3.674275 4.422697 3.001941 2.924117 3.957281 27 H 5.251207 5.946075 4.710602 3.552203 4.294327 28 C 4.112903 4.920938 4.013197 3.139131 3.881185 29 H 5.194900 5.997975 5.111136 3.975421 4.553660 30 H 3.853707 4.822441 3.750324 3.819856 4.684301 21 22 23 24 25 21 H 0.000000 22 C 2.212719 0.000000 23 H 2.363535 1.103437 0.000000 24 H 3.027234 1.105813 1.772496 0.000000 25 C 3.196907 1.550413 2.174777 2.172972 0.000000 26 H 3.140641 2.169860 2.449295 3.072264 1.106038 27 H 4.118381 2.173646 2.504494 2.451886 1.103155 28 C 3.919261 2.634402 3.562168 2.943574 1.565782 29 H 4.855527 3.249407 4.156169 3.224558 2.211373 30 H 4.407657 3.466801 4.272174 3.960379 2.193615 26 27 28 29 30 26 H 0.000000 27 H 1.774162 0.000000 28 C 2.177683 2.190386 0.000000 29 H 2.998877 2.343020 1.103601 0.000000 30 H 2.295896 2.773854 1.104155 1.767966 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.209960 -0.991235 -0.891472 2 6 0 -1.085077 -0.749641 -0.988137 3 6 0 -0.510077 0.464342 -0.582178 4 6 0 0.859971 0.397728 -0.831087 5 1 0 1.814007 -1.381075 -1.697743 6 1 0 -0.812908 -1.257554 -1.908623 7 6 0 -2.309866 -1.275711 -0.307579 8 1 0 -3.122505 -1.403600 -1.053063 9 1 0 -2.102585 -2.291974 0.087174 10 6 0 -2.791729 -0.361995 0.832949 11 1 0 -3.827694 -0.623321 1.113381 12 1 0 -2.171487 -0.534235 1.733664 13 6 0 -2.708389 1.117806 0.429425 14 1 0 -3.136815 1.754920 1.223587 15 1 0 -3.324256 1.290543 -0.474105 16 6 0 -1.253380 1.532518 0.150843 17 1 0 -1.229900 2.473172 -0.434811 18 1 0 -0.733107 1.754766 1.105283 19 6 0 1.991726 1.330198 -0.616784 20 1 0 2.536803 1.564010 -1.549009 21 1 0 1.643886 2.293796 -0.204209 22 6 0 2.940110 0.601503 0.389145 23 1 0 3.409478 1.349018 1.051328 24 1 0 3.757850 0.127022 -0.184432 25 6 0 2.253787 -0.481291 1.261097 26 1 0 1.563524 0.022448 1.963311 27 1 0 3.021257 -0.984780 1.873011 28 6 0 1.437811 -1.560917 0.473527 29 1 0 1.999995 -2.508824 0.415598 30 1 0 0.505385 -1.784160 1.021161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333370 0.6665256 0.5961094 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5473647649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000553 -0.000398 0.000126 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903657223769E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0021 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 -0.000006777 -0.000035427 -0.000007290 2 6 -0.000044550 -0.000015343 0.000001523 3 6 0.000057387 -0.000001246 0.000007801 4 6 -0.000049952 0.000064223 0.000007299 5 1 0.000012499 0.000006189 0.000005142 6 1 0.000003787 -0.000011396 0.000000590 7 6 -0.000002996 0.000018083 -0.000001896 8 1 -0.000002023 -0.000001533 0.000000850 9 1 -0.000001084 -0.000000194 0.000000673 10 6 0.000033640 -0.000001258 -0.000002316 11 1 -0.000002715 0.000001164 -0.000002660 12 1 -0.000001828 -0.000002518 -0.000001453 13 6 0.000003063 -0.000003843 -0.000018171 14 1 -0.000001193 -0.000000315 0.000002017 15 1 -0.000001620 0.000001442 -0.000000426 16 6 -0.000011806 -0.000012252 0.000008400 17 1 0.000004697 0.000002486 -0.000001869 18 1 -0.000002640 0.000002141 0.000004825 19 6 0.000015514 -0.000018740 0.000024046 20 1 0.000002286 -0.000000318 0.000000163 21 1 -0.000001507 -0.000000522 -0.000001340 22 6 -0.000007194 -0.000012364 -0.000021064 23 1 0.000001046 -0.000001292 0.000002946 24 1 0.000001719 0.000001190 0.000000927 25 6 -0.000010608 0.000021483 -0.000001443 26 1 -0.000002200 0.000003727 -0.000006868 27 1 0.000001136 0.000001992 0.000001378 28 6 0.000015010 -0.000012247 -0.000001964 29 1 -0.000001006 -0.000002756 -0.000000546 30 1 -0.000000086 0.000009441 0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064223 RMS 0.000014624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029327 RMS 0.000006459 Search for a saddle point. Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09847 0.00051 0.00132 0.00149 0.00260 Eigenvalues --- 0.00808 0.01061 0.01402 0.01442 0.02049 Eigenvalues --- 0.02615 0.02814 0.03069 0.03070 0.03151 Eigenvalues --- 0.03161 0.03219 0.03330 0.03375 0.03386 Eigenvalues --- 0.03468 0.03681 0.04061 0.04112 0.04618 Eigenvalues --- 0.04735 0.05451 0.05795 0.06117 0.06586 Eigenvalues --- 0.06658 0.06694 0.06803 0.07076 0.07123 Eigenvalues --- 0.07160 0.07254 0.07464 0.07823 0.08577 Eigenvalues --- 0.08743 0.09427 0.09544 0.09601 0.09726 Eigenvalues --- 0.11351 0.12720 0.13352 0.14836 0.15447 Eigenvalues --- 0.16729 0.16916 0.17544 0.23915 0.24323 Eigenvalues --- 0.24434 0.24541 0.25053 0.25147 0.25312 Eigenvalues --- 0.25324 0.25414 0.25428 0.25444 0.25447 Eigenvalues --- 0.25892 0.26074 0.27333 0.27380 0.27468 Eigenvalues --- 0.27551 0.30518 0.30873 0.33521 0.33773 Eigenvalues --- 0.34433 0.34540 0.36488 0.37031 0.41754 Eigenvalues --- 0.42323 0.48834 0.60854 0.65886 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38891 0.34174 0.26777 -0.26646 -0.23238 D12 D23 D24 D3 D28 1 0.21398 0.19817 0.19183 0.18815 -0.17644 RFO step: Lambda0=1.711755737D-13 Lambda=-1.08568039D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069837 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 0.00003 0.00000 0.00011 0.00011 2.70931 R2 2.04136 0.00000 0.00000 0.00001 0.00001 2.04137 R3 2.82808 0.00000 0.00000 0.00004 0.00004 2.82812 R4 2.65181 0.00003 0.00000 0.00009 0.00009 2.65190 R5 2.05220 0.00000 0.00000 0.00001 0.00001 2.05221 R6 2.82829 -0.00002 0.00000 -0.00003 -0.00003 2.82827 R7 2.63441 -0.00003 0.00000 -0.00012 -0.00012 2.63429 R8 2.82248 0.00000 0.00000 -0.00001 -0.00001 2.82247 R9 2.80056 0.00000 0.00000 0.00002 0.00002 2.80058 R10 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 R11 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R12 2.90789 -0.00002 0.00000 -0.00002 -0.00002 2.90787 R13 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 R14 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 R15 2.90280 -0.00001 0.00000 0.00003 0.00003 2.90283 R16 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 R17 2.09197 0.00000 0.00000 0.00000 0.00000 2.09196 R18 2.90714 -0.00001 0.00000 -0.00005 -0.00005 2.90708 R19 2.09442 0.00000 0.00000 -0.00001 -0.00001 2.09441 R20 2.09669 0.00000 0.00000 0.00001 0.00001 2.09670 R21 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R22 2.08704 0.00000 0.00000 0.00002 0.00002 2.08706 R23 2.95325 -0.00002 0.00000 -0.00008 -0.00008 2.95317 R24 2.08519 0.00000 0.00000 0.00001 0.00001 2.08520 R25 2.08968 0.00000 0.00000 -0.00001 -0.00001 2.08968 R26 2.92986 -0.00002 0.00000 -0.00006 -0.00006 2.92979 R27 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R28 2.08466 0.00000 0.00000 -0.00001 -0.00001 2.08465 R29 2.95890 0.00000 0.00000 0.00002 0.00002 2.95892 R30 2.08550 0.00000 0.00000 -0.00003 -0.00003 2.08548 R31 2.08655 0.00000 0.00000 -0.00001 -0.00001 2.08654 A1 2.11482 0.00001 0.00000 -0.00010 -0.00010 2.11472 A2 1.94717 -0.00001 0.00000 -0.00003 -0.00003 1.94714 A3 2.04683 0.00000 0.00000 -0.00010 -0.00010 2.04673 A4 2.14972 0.00001 0.00000 0.00009 0.00009 2.14981 A5 2.10349 0.00000 0.00000 0.00002 0.00002 2.10350 A6 2.01100 -0.00001 0.00000 -0.00012 -0.00012 2.01088 A7 1.88568 0.00002 0.00000 0.00008 0.00008 1.88576 A8 2.16128 -0.00002 0.00000 -0.00006 -0.00006 2.16122 A9 2.22798 -0.00001 0.00000 0.00000 0.00000 2.22797 A10 1.86893 -0.00001 0.00000 -0.00016 -0.00016 1.86876 A11 2.01446 -0.00001 0.00000 -0.00003 -0.00003 2.01442 A12 2.33870 0.00002 0.00000 0.00019 0.00019 2.33889 A13 1.91152 0.00000 0.00000 0.00003 0.00003 1.91156 A14 1.90792 0.00000 0.00000 0.00007 0.00007 1.90799 A15 1.96554 0.00000 0.00000 -0.00011 -0.00011 1.96544 A16 1.84428 0.00000 0.00000 -0.00003 -0.00003 1.84425 A17 1.91441 0.00000 0.00000 0.00003 0.00003 1.91444 A18 1.91623 0.00000 0.00000 0.00001 0.00001 1.91623 A19 1.91918 0.00000 0.00000 0.00007 0.00007 1.91925 A20 1.91261 0.00000 0.00000 0.00000 0.00000 1.91262 A21 1.93942 0.00000 0.00000 -0.00018 -0.00018 1.93924 A22 1.85675 0.00000 0.00000 0.00001 0.00001 1.85676 A23 1.92355 0.00000 0.00000 0.00008 0.00008 1.92362 A24 1.91050 0.00000 0.00000 0.00003 0.00003 1.91053 A25 1.92382 0.00000 0.00000 0.00009 0.00009 1.92390 A26 1.91192 0.00000 0.00000 0.00008 0.00008 1.91199 A27 1.93754 0.00000 0.00000 -0.00031 -0.00031 1.93723 A28 1.85566 0.00000 0.00000 0.00000 0.00000 1.85566 A29 1.91935 0.00000 0.00000 0.00011 0.00011 1.91946 A30 1.91379 0.00000 0.00000 0.00005 0.00005 1.91384 A31 1.94633 0.00000 0.00000 -0.00019 -0.00019 1.94614 A32 1.91464 0.00000 0.00000 0.00005 0.00005 1.91469 A33 1.90930 0.00000 0.00000 0.00003 0.00003 1.90933 A34 1.92252 0.00000 0.00000 0.00016 0.00016 1.92268 A35 1.91955 0.00000 0.00000 -0.00002 -0.00002 1.91952 A36 1.84899 0.00000 0.00000 -0.00002 -0.00002 1.84897 A37 1.96913 0.00000 0.00000 0.00004 0.00004 1.96917 A38 1.94172 0.00000 0.00000 -0.00010 -0.00010 1.94162 A39 1.83706 0.00001 0.00000 0.00001 0.00001 1.83708 A40 1.86077 0.00000 0.00000 0.00000 0.00000 1.86077 A41 1.92024 0.00000 0.00000 0.00005 0.00005 1.92028 A42 1.93639 0.00000 0.00000 0.00000 0.00000 1.93638 A43 1.90555 0.00000 0.00000 0.00007 0.00007 1.90561 A44 1.89121 0.00001 0.00000 0.00011 0.00011 1.89133 A45 2.00315 -0.00001 0.00000 -0.00029 -0.00029 2.00286 A46 1.86230 0.00000 0.00000 -0.00002 -0.00002 1.86228 A47 1.90066 0.00000 0.00000 0.00005 0.00005 1.90071 A48 1.89589 0.00000 0.00000 0.00009 0.00009 1.89599 A49 1.89152 -0.00001 0.00000 -0.00003 -0.00003 1.89149 A50 1.89942 0.00000 0.00000 0.00009 0.00009 1.89952 A51 2.01458 0.00001 0.00000 -0.00016 -0.00016 2.01442 A52 1.86490 0.00000 0.00000 0.00004 0.00004 1.86494 A53 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A54 1.90377 0.00000 0.00000 0.00006 0.00006 1.90384 A55 1.85006 0.00000 0.00000 -0.00012 -0.00012 1.84994 A56 1.93546 0.00000 0.00000 0.00008 0.00008 1.93554 A57 1.98315 0.00000 0.00000 -0.00005 -0.00005 1.98311 A58 1.93176 0.00000 0.00000 0.00010 0.00010 1.93186 A59 1.90712 0.00000 0.00000 -0.00008 -0.00008 1.90704 A60 1.85725 0.00000 0.00000 0.00006 0.00006 1.85732 D1 2.30507 0.00000 0.00000 0.00026 0.00026 2.30533 D2 -1.15209 0.00001 0.00000 0.00028 0.00028 -1.15181 D3 -1.45468 0.00000 0.00000 -0.00012 -0.00012 -1.45479 D4 1.37135 0.00000 0.00000 -0.00010 -0.00010 1.37125 D5 -0.73480 0.00000 0.00000 -0.00002 -0.00002 -0.73482 D6 -2.83236 0.00000 0.00000 -0.00011 -0.00011 -2.83247 D7 1.35978 0.00000 0.00000 -0.00022 -0.00022 1.35956 D8 1.81495 0.00000 0.00000 -0.00039 -0.00039 1.81456 D9 -0.28261 -0.00001 0.00000 -0.00048 -0.00048 -0.28309 D10 -2.37366 -0.00001 0.00000 -0.00059 -0.00059 -2.37424 D11 -0.73683 0.00000 0.00000 0.00005 0.00005 -0.73679 D12 2.53327 0.00000 0.00000 -0.00009 -0.00009 2.53318 D13 2.62290 0.00000 0.00000 0.00015 0.00015 2.62305 D14 -0.39018 0.00000 0.00000 0.00001 0.00001 -0.39017 D15 2.12046 0.00000 0.00000 0.00033 0.00033 2.12079 D16 -2.14973 0.00000 0.00000 0.00035 0.00035 -2.14938 D17 -0.01476 0.00000 0.00000 0.00034 0.00034 -0.01443 D18 -0.81953 0.00000 0.00000 0.00040 0.00040 -0.81913 D19 1.19346 0.00000 0.00000 0.00042 0.00042 1.19389 D20 -2.95475 -0.00001 0.00000 0.00041 0.00041 -2.95435 D21 -0.38819 -0.00001 0.00000 -0.00033 -0.00033 -0.38852 D22 -3.12952 0.00000 0.00000 -0.00027 -0.00027 -3.12979 D23 2.61853 -0.00001 0.00000 -0.00019 -0.00019 2.61834 D24 -0.12280 0.00000 0.00000 -0.00013 -0.00013 -0.12293 D25 0.02351 0.00000 0.00000 -0.00080 -0.00080 0.02272 D26 -2.11121 0.00000 0.00000 -0.00090 -0.00090 -2.11212 D27 2.15081 0.00000 0.00000 -0.00093 -0.00093 2.14988 D28 -2.96355 0.00000 0.00000 -0.00097 -0.00097 -2.96452 D29 1.18491 -0.00001 0.00000 -0.00108 -0.00108 1.18383 D30 -0.83625 0.00000 0.00000 -0.00110 -0.00110 -0.83736 D31 1.42924 0.00000 0.00000 0.00072 0.00072 1.42996 D32 -2.76356 0.00000 0.00000 0.00068 0.00068 -2.76288 D33 -0.66492 0.00000 0.00000 0.00063 0.00063 -0.66429 D34 -2.13744 0.00000 0.00000 0.00064 0.00064 -2.13679 D35 -0.04705 -0.00001 0.00000 0.00060 0.00060 -0.04645 D36 2.05159 -0.00001 0.00000 0.00055 0.00055 2.05214 D37 2.86559 0.00000 0.00000 0.00011 0.00011 2.86570 D38 -1.38255 0.00000 0.00000 0.00016 0.00016 -1.38239 D39 0.73108 0.00001 0.00000 0.00009 0.00009 0.73117 D40 0.73199 0.00000 0.00000 0.00011 0.00011 0.73211 D41 2.76704 0.00000 0.00000 0.00017 0.00017 2.76720 D42 -1.40252 0.00000 0.00000 0.00009 0.00009 -1.40242 D43 -1.28732 0.00000 0.00000 0.00013 0.00013 -1.28719 D44 0.74773 0.00000 0.00000 0.00018 0.00018 0.74791 D45 2.86136 0.00000 0.00000 0.00011 0.00011 2.86147 D46 3.05794 -0.00001 0.00000 -0.00088 -0.00088 3.05706 D47 1.02194 -0.00001 0.00000 -0.00098 -0.00098 1.02096 D48 -1.09414 -0.00001 0.00000 -0.00089 -0.00089 -1.09503 D49 0.92597 0.00000 0.00000 -0.00090 -0.00090 0.92507 D50 -1.11003 0.00000 0.00000 -0.00100 -0.00100 -1.11103 D51 3.05707 0.00000 0.00000 -0.00091 -0.00091 3.05616 D52 -1.11037 0.00000 0.00000 -0.00098 -0.00098 -1.11135 D53 3.13682 0.00000 0.00000 -0.00107 -0.00107 3.13574 D54 1.02074 0.00000 0.00000 -0.00098 -0.00098 1.01975 D55 0.69941 0.00000 0.00000 0.00113 0.00113 0.70054 D56 2.82959 0.00000 0.00000 0.00118 0.00118 2.83078 D57 -1.42195 0.00000 0.00000 0.00124 0.00124 -1.42071 D58 2.83311 0.00000 0.00000 0.00111 0.00111 2.83423 D59 -1.31989 0.00000 0.00000 0.00116 0.00116 -1.31873 D60 0.71175 0.00000 0.00000 0.00122 0.00122 0.71297 D61 -1.41557 0.00000 0.00000 0.00121 0.00121 -1.41436 D62 0.71462 0.00000 0.00000 0.00126 0.00126 0.71587 D63 2.74626 0.00000 0.00000 0.00131 0.00131 2.74757 D64 -2.54037 0.00000 0.00000 -0.00089 -0.00089 -2.54126 D65 1.72084 0.00000 0.00000 -0.00097 -0.00097 1.71987 D66 -0.40124 0.00000 0.00000 -0.00098 -0.00098 -0.40222 D67 1.61661 0.00000 0.00000 -0.00098 -0.00098 1.61563 D68 -0.40537 0.00000 0.00000 -0.00106 -0.00106 -0.40643 D69 -2.52745 0.00000 0.00000 -0.00107 -0.00107 -2.52851 D70 -0.43821 0.00000 0.00000 -0.00101 -0.00101 -0.43922 D71 -2.46019 0.00000 0.00000 -0.00108 -0.00108 -2.46127 D72 1.70092 0.00000 0.00000 -0.00109 -0.00109 1.69983 D73 -1.19715 0.00001 0.00000 0.00116 0.00116 -1.19599 D74 3.06409 0.00001 0.00000 0.00108 0.00108 3.06517 D75 0.91752 0.00001 0.00000 0.00103 0.00103 0.91855 D76 0.94461 0.00000 0.00000 0.00108 0.00108 0.94569 D77 -1.07733 0.00000 0.00000 0.00100 0.00100 -1.07633 D78 3.05928 0.00000 0.00000 0.00096 0.00096 3.06024 D79 2.96651 0.00000 0.00000 0.00114 0.00114 2.96765 D80 0.94457 0.00000 0.00000 0.00106 0.00106 0.94562 D81 -1.20200 0.00000 0.00000 0.00101 0.00101 -1.20099 D82 -0.29847 0.00000 0.00000 -0.00043 -0.00043 -0.29890 D83 1.80150 0.00000 0.00000 -0.00035 -0.00035 1.80115 D84 -2.44198 0.00000 0.00000 -0.00026 -0.00026 -2.44224 D85 1.82024 0.00000 0.00000 -0.00058 -0.00058 1.81966 D86 -2.36298 0.00000 0.00000 -0.00050 -0.00050 -2.36348 D87 -0.32327 0.00000 0.00000 -0.00041 -0.00041 -0.32368 D88 -2.44273 0.00000 0.00000 -0.00049 -0.00049 -2.44322 D89 -0.34277 0.00000 0.00000 -0.00041 -0.00041 -0.34318 D90 1.69694 0.00000 0.00000 -0.00032 -0.00032 1.69662 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002946 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-5.428313D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261906 -0.708262 -1.074575 2 6 0 -1.044788 -0.803463 -1.005115 3 6 0 -0.618268 0.431689 -0.493454 4 6 0 0.724252 0.598100 -0.829906 5 1 0 1.851916 -0.913910 -1.955784 6 1 0 -0.774590 -1.162357 -1.993824 7 6 0 -2.127134 -1.577233 -0.319707 8 1 0 -2.967830 -1.743970 -1.025339 9 1 0 -1.748398 -2.587693 -0.060644 10 6 0 -2.645348 -0.874384 0.947295 11 1 0 -3.609325 -1.316434 1.256300 12 1 0 -1.940051 -1.048027 1.782793 13 6 0 -2.803688 0.636026 0.716580 14 1 0 -3.257167 1.112522 1.603965 15 1 0 -3.504088 0.811140 -0.122626 16 6 0 -1.447322 1.291002 0.403796 17 1 0 -1.601394 2.282754 -0.066365 18 1 0 -0.892914 1.483074 1.345488 19 6 0 1.725527 1.660587 -0.575157 20 1 0 2.158630 2.073041 -1.504198 21 1 0 1.277302 2.510791 -0.031098 22 6 0 2.842089 0.977292 0.278419 23 1 0 3.250959 1.710597 0.994430 24 1 0 3.671910 0.694512 -0.395561 25 6 0 2.384510 -0.283171 1.056579 26 1 0 1.685385 0.033469 1.852998 27 1 0 3.259874 -0.729303 1.558219 28 6 0 1.671938 -1.381415 0.197618 29 1 0 2.356590 -2.222859 -0.005183 30 1 0 0.825162 -1.799100 0.770029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309703 0.000000 3 C 2.274257 1.403324 0.000000 4 C 1.433708 2.263754 1.394006 0.000000 5 H 1.080247 3.050716 3.170309 2.196680 0.000000 6 H 2.280031 1.085982 2.194660 2.588521 2.638505 7 C 3.579180 1.496655 2.518459 3.622538 4.353112 8 H 4.354973 2.140806 3.246050 4.376638 4.978422 9 H 3.690834 2.137889 3.252874 4.105489 4.399474 10 C 4.402521 2.525613 2.809028 4.084220 5.353019 11 H 5.434312 3.457453 3.881236 5.176638 6.348595 12 H 4.304942 2.938322 3.019597 4.078534 5.326721 13 C 4.641595 2.851331 2.506391 3.852197 5.587350 14 H 5.559843 3.920831 3.438966 4.694683 6.548356 15 H 5.092101 3.071463 2.934187 4.292376 5.918027 16 C 3.677302 2.556139 1.493588 2.591884 4.616733 17 H 4.261591 3.273500 2.139015 2.971478 5.070890 18 H 3.911766 3.282782 2.136012 2.851446 4.917116 19 C 2.464916 3.732433 2.647686 1.482002 2.924063 20 H 2.953699 4.334195 3.380355 2.165077 3.036426 21 H 3.383989 4.162342 2.851249 2.145308 3.970287 22 C 2.677436 4.463896 3.587135 2.420208 3.090106 23 H 3.753397 5.363966 4.338239 3.309094 4.189168 24 H 2.870009 4.986254 4.299335 2.981046 2.886814 25 C 2.445968 4.035018 3.454027 2.663066 3.123431 26 H 3.049620 4.040187 3.312285 2.905264 3.928369 27 H 3.305135 5.010618 4.538419 3.727535 3.790072 28 C 1.496575 3.026747 3.001661 2.423302 2.210904 29 H 2.153122 3.818890 4.016816 3.361920 2.402684 30 H 2.187061 2.763900 2.942159 2.883842 3.044313 6 7 8 9 10 6 H 0.000000 7 C 2.191840 0.000000 8 H 2.467091 1.110174 0.000000 9 H 2.591731 1.109768 1.769045 0.000000 10 C 3.497547 1.538777 2.179784 2.180799 0.000000 11 H 4.315410 2.179152 2.408356 2.610266 1.104602 12 H 3.954011 2.176135 3.070223 2.409473 1.107091 13 C 3.833759 2.535771 2.953913 3.479954 1.536112 14 H 4.927712 3.494606 3.893135 4.328845 2.180215 15 H 3.853080 2.763905 2.762435 3.826011 2.173283 16 C 3.495728 3.035189 3.683127 3.917987 2.533684 17 H 4.033298 3.903856 4.359047 4.872669 3.476330 18 H 4.261844 3.696168 4.509980 4.390924 2.964320 19 C 4.028923 5.039021 5.815607 5.511875 5.277167 20 H 4.394464 5.752851 6.409327 6.250693 6.146164 21 H 4.642690 5.327797 6.092016 5.928767 5.272935 22 C 4.777191 5.619300 6.546771 5.822084 5.829928 23 H 5.778285 6.438996 7.395055 6.676980 6.438229 24 H 5.076787 6.228602 7.101335 6.345453 6.646235 25 C 4.478598 4.891185 5.925864 4.862092 5.065663 26 H 4.720118 4.674432 5.752958 4.724763 4.516607 27 H 5.392721 5.767620 6.818256 5.581856 5.938511 28 C 3.291794 3.839130 4.811915 3.636002 4.411128 29 H 3.857933 4.540874 5.442380 4.121542 5.267350 30 H 3.256307 3.154807 4.196806 2.816933 3.595965 11 12 13 14 15 11 H 0.000000 12 H 1.770794 0.000000 13 C 2.180011 2.172259 0.000000 14 H 2.478853 2.536679 1.104601 0.000000 15 H 2.537535 3.087610 1.107020 1.770005 0.000000 16 C 3.492813 2.759614 1.538362 2.178945 2.176620 17 H 4.328439 3.824680 2.184086 2.626981 2.406047 18 H 3.901806 2.773843 2.182676 2.407033 3.070031 19 C 6.377894 5.131567 4.819969 5.465911 5.317445 20 H 7.237278 6.111019 5.623297 6.317762 5.963850 21 H 6.339099 5.129010 4.552829 5.018963 5.075321 22 C 6.916515 5.406840 5.673028 6.243098 6.361007 23 H 7.502999 5.931114 6.155539 6.563911 6.905614 24 H 7.732330 6.267039 6.570665 7.223914 7.182133 25 C 6.085522 4.451317 5.279954 5.837474 6.104394 26 H 5.496567 3.783960 4.669721 5.065095 5.607004 27 H 6.900853 5.214522 6.272102 6.772461 7.137884 28 C 5.386722 3.958585 4.936660 5.700316 5.630373 29 H 6.164827 4.799814 5.943285 6.725205 6.600492 30 H 4.487104 3.039113 4.370498 5.083149 5.133478 16 17 18 19 20 16 C 0.000000 17 H 1.108315 0.000000 18 H 1.109525 1.770526 0.000000 19 C 3.340945 3.422626 3.252172 0.000000 20 H 4.153903 4.031020 4.216716 1.104905 0.000000 21 H 3.016719 2.887929 2.767857 1.104423 1.771549 22 C 4.302694 4.644098 3.917231 1.562752 2.201251 23 H 4.753815 4.999798 4.164936 2.189302 2.750943 24 H 5.215487 5.517120 4.948808 2.180358 2.327968 25 C 4.193695 4.871591 3.734246 2.622025 3.487167 26 H 3.673613 4.421103 3.001091 2.923194 3.956587 27 H 5.250906 5.945055 4.710150 3.552053 4.294679 28 C 4.112676 4.920419 4.012651 3.139081 3.881535 29 H 5.194634 5.997494 5.110532 3.975458 4.554228 30 H 3.853186 4.821749 3.749081 3.819636 4.684413 21 22 23 24 25 21 H 0.000000 22 C 2.212686 0.000000 23 H 2.363755 1.103441 0.000000 24 H 3.027515 1.105810 1.772485 0.000000 25 C 3.196118 1.550380 2.174789 2.173010 0.000000 26 H 3.139024 2.169808 2.449678 3.072340 1.106037 27 H 4.117612 2.173683 2.504207 2.452403 1.103149 28 C 3.918841 2.634251 3.562128 2.942995 1.565795 29 H 4.855201 3.249170 4.155864 3.223898 2.211450 30 H 4.406971 3.466703 4.272332 3.959883 2.193563 26 27 28 29 30 26 H 0.000000 27 H 1.774184 0.000000 28 C 2.177696 2.190439 0.000000 29 H 2.999062 2.343258 1.103588 0.000000 30 H 2.295891 2.773721 1.104149 1.767992 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.209764 -0.991197 -0.891238 2 6 0 -1.085221 -0.749538 -0.988054 3 6 0 -0.510094 0.464330 -0.581763 4 6 0 0.859868 0.397846 -0.830831 5 1 0 1.813896 -1.380955 -1.697493 6 1 0 -0.813231 -1.257256 -1.908707 7 6 0 -2.310039 -1.275698 -0.307648 8 1 0 -3.122606 -1.403655 -1.053200 9 1 0 -2.102792 -2.291941 0.087171 10 6 0 -2.791979 -0.361924 0.832785 11 1 0 -3.827916 -0.623255 1.113293 12 1 0 -2.171689 -0.533983 1.733500 13 6 0 -2.708638 1.117790 0.428876 14 1 0 -3.137888 1.755120 1.222412 15 1 0 -3.323654 1.290164 -0.475300 16 6 0 -1.253366 1.532318 0.151553 17 1 0 -1.229084 2.473412 -0.433352 18 1 0 -0.733647 1.753622 1.106520 19 6 0 1.991760 1.330209 -0.616705 20 1 0 2.536310 1.564547 -1.549102 21 1 0 1.644057 2.293573 -0.203445 22 6 0 2.940663 0.601069 0.388348 23 1 0 3.411138 1.348319 1.050054 24 1 0 3.757582 0.125959 -0.185873 25 6 0 2.254153 -0.481062 1.260917 26 1 0 1.563985 0.023246 1.962814 27 1 0 3.021463 -0.984444 1.873110 28 6 0 1.437897 -1.560800 0.473769 29 1 0 1.999895 -2.508804 0.415858 30 1 0 0.505563 -1.783718 1.021678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7337574 0.6664564 0.5960493 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5489874576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000015 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903657052682E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0021 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 -0.000011164 -0.000021251 -0.000013701 2 6 0.000005922 -0.000013430 0.000004239 3 6 0.000016540 0.000006232 -0.000018923 4 6 -0.000010584 0.000020539 0.000001074 5 1 0.000000011 -0.000002797 -0.000002367 6 1 0.000013918 0.000003810 0.000002617 7 6 -0.000005437 0.000004247 0.000009582 8 1 -0.000000954 -0.000000396 0.000001680 9 1 0.000002600 0.000000368 -0.000001483 10 6 0.000007888 0.000001305 -0.000002195 11 1 -0.000002317 0.000002482 -0.000005709 12 1 -0.000006375 -0.000002317 0.000001870 13 6 -0.000001812 -0.000007495 0.000003342 14 1 0.000002885 -0.000001433 0.000002533 15 1 -0.000003551 0.000000614 0.000002486 16 6 -0.000011879 0.000005889 0.000005374 17 1 -0.000002307 -0.000000977 -0.000001818 18 1 0.000000315 0.000004607 0.000001742 19 6 0.000006425 -0.000003840 0.000014082 20 1 0.000001242 -0.000002477 -0.000000821 21 1 0.000000795 0.000001718 -0.000002302 22 6 -0.000003932 0.000000970 -0.000003610 23 1 0.000000001 -0.000000769 0.000000805 24 1 0.000001160 0.000001458 0.000000482 25 6 0.000001929 -0.000001336 0.000001946 26 1 -0.000000252 -0.000000273 -0.000000234 27 1 0.000000602 0.000000468 -0.000000651 28 6 0.000000589 0.000004087 0.000001181 29 1 0.000000818 0.000000384 -0.000000717 30 1 -0.000003076 -0.000000385 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021251 RMS 0.000006180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034626 RMS 0.000005805 Search for a saddle point. Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09882 0.00089 0.00094 0.00157 0.00322 Eigenvalues --- 0.00825 0.01072 0.01407 0.01450 0.02051 Eigenvalues --- 0.02614 0.02818 0.03068 0.03070 0.03151 Eigenvalues --- 0.03161 0.03220 0.03331 0.03375 0.03387 Eigenvalues --- 0.03470 0.03679 0.04061 0.04116 0.04617 Eigenvalues --- 0.04738 0.05441 0.05796 0.06118 0.06585 Eigenvalues --- 0.06659 0.06694 0.06804 0.07079 0.07124 Eigenvalues --- 0.07160 0.07253 0.07467 0.07817 0.08579 Eigenvalues --- 0.08745 0.09427 0.09545 0.09602 0.09727 Eigenvalues --- 0.11351 0.12730 0.13369 0.14836 0.15481 Eigenvalues --- 0.16738 0.16924 0.17592 0.23915 0.24324 Eigenvalues --- 0.24435 0.24548 0.25054 0.25147 0.25312 Eigenvalues --- 0.25324 0.25414 0.25428 0.25444 0.25447 Eigenvalues --- 0.25893 0.26081 0.27333 0.27381 0.27468 Eigenvalues --- 0.27555 0.30519 0.30875 0.33522 0.33783 Eigenvalues --- 0.34435 0.34541 0.36489 0.37034 0.41759 Eigenvalues --- 0.42327 0.48851 0.60859 0.65888 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38853 0.34169 0.26689 -0.26667 -0.23225 D12 D23 D24 D3 D28 1 0.21413 0.19733 0.19215 0.19054 -0.17020 RFO step: Lambda0=1.100253134D-08 Lambda=-7.23855828D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054949 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 0.00001 0.00000 0.00000 0.00000 2.70931 R2 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R3 2.82812 0.00000 0.00000 0.00002 0.00002 2.82813 R4 2.65190 0.00000 0.00000 -0.00005 -0.00005 2.65185 R5 2.05221 0.00000 0.00000 0.00001 0.00001 2.05221 R6 2.82827 0.00000 0.00000 -0.00002 -0.00002 2.82825 R7 2.63429 -0.00001 0.00000 0.00007 0.00007 2.63436 R8 2.82247 0.00002 0.00000 0.00006 0.00006 2.82253 R9 2.80058 0.00000 0.00000 0.00002 0.00002 2.80060 R10 2.09793 0.00000 0.00000 0.00001 0.00001 2.09794 R11 2.09716 0.00000 0.00000 0.00001 0.00001 2.09716 R12 2.90787 0.00000 0.00000 -0.00005 -0.00005 2.90782 R13 2.08739 0.00000 0.00000 0.00003 0.00003 2.08742 R14 2.09210 0.00000 0.00000 -0.00002 -0.00002 2.09208 R15 2.90283 0.00000 0.00000 -0.00004 -0.00004 2.90279 R16 2.08739 0.00000 0.00000 0.00002 0.00002 2.08741 R17 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 R18 2.90708 0.00001 0.00000 0.00002 0.00002 2.90710 R19 2.09441 0.00000 0.00000 0.00001 0.00001 2.09443 R20 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R21 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 R22 2.08706 0.00000 0.00000 -0.00001 -0.00001 2.08705 R23 2.95317 0.00000 0.00000 -0.00001 -0.00001 2.95316 R24 2.08520 0.00000 0.00000 0.00000 0.00000 2.08520 R25 2.08968 0.00000 0.00000 0.00001 0.00001 2.08968 R26 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R27 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R28 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R29 2.95892 0.00000 0.00000 -0.00001 -0.00001 2.95891 R30 2.08548 0.00000 0.00000 0.00001 0.00001 2.08548 R31 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A1 2.11472 0.00000 0.00000 0.00002 0.00002 2.11474 A2 1.94714 -0.00001 0.00000 0.00004 0.00004 1.94718 A3 2.04673 0.00000 0.00000 0.00000 0.00000 2.04674 A4 2.14981 -0.00001 0.00000 -0.00010 -0.00010 2.14972 A5 2.10350 0.00000 0.00000 0.00002 0.00002 2.10352 A6 2.01088 0.00001 0.00000 0.00012 0.00012 2.01100 A7 1.88576 -0.00003 0.00000 0.00000 0.00000 1.88576 A8 2.16122 0.00000 0.00000 -0.00002 -0.00002 2.16120 A9 2.22797 0.00003 0.00000 0.00000 0.00000 2.22797 A10 1.86876 -0.00003 0.00000 0.00003 0.00003 1.86879 A11 2.01442 0.00001 0.00000 0.00000 0.00000 2.01443 A12 2.33889 0.00002 0.00000 -0.00011 -0.00011 2.33878 A13 1.91156 0.00000 0.00000 -0.00001 -0.00001 1.91155 A14 1.90799 0.00000 0.00000 -0.00004 -0.00004 1.90795 A15 1.96544 0.00000 0.00000 0.00004 0.00004 1.96548 A16 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A17 1.91444 0.00000 0.00000 -0.00002 -0.00002 1.91442 A18 1.91623 0.00000 0.00000 0.00001 0.00001 1.91624 A19 1.91925 0.00000 0.00000 -0.00007 -0.00007 1.91917 A20 1.91262 0.00000 0.00000 0.00006 0.00006 1.91268 A21 1.93924 0.00000 0.00000 0.00006 0.00006 1.93929 A22 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A23 1.92362 0.00000 0.00000 -0.00010 -0.00010 1.92353 A24 1.91053 0.00000 0.00000 0.00006 0.00006 1.91059 A25 1.92390 0.00000 0.00000 -0.00007 -0.00007 1.92384 A26 1.91199 0.00000 0.00000 -0.00004 -0.00004 1.91196 A27 1.93723 0.00000 0.00000 0.00019 0.00019 1.93743 A28 1.85566 0.00000 0.00000 -0.00001 -0.00001 1.85564 A29 1.91946 0.00000 0.00000 -0.00008 -0.00008 1.91938 A30 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A31 1.94614 0.00000 0.00000 0.00016 0.00016 1.94631 A32 1.91469 0.00000 0.00000 -0.00007 -0.00007 1.91462 A33 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A34 1.92268 0.00000 0.00000 -0.00010 -0.00010 1.92259 A35 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A36 1.84897 0.00000 0.00000 -0.00001 -0.00001 1.84896 A37 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96916 A38 1.94162 0.00000 0.00000 0.00002 0.00002 1.94164 A39 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A40 1.86077 0.00000 0.00000 -0.00001 -0.00001 1.86076 A41 1.92028 0.00000 0.00000 -0.00003 -0.00003 1.92025 A42 1.93638 0.00000 0.00000 0.00004 0.00004 1.93642 A43 1.90561 0.00000 0.00000 0.00002 0.00002 1.90564 A44 1.89133 0.00000 0.00000 -0.00001 -0.00001 1.89131 A45 2.00286 0.00000 0.00000 0.00000 0.00000 2.00286 A46 1.86228 0.00000 0.00000 -0.00001 -0.00001 1.86227 A47 1.90071 0.00000 0.00000 0.00001 0.00001 1.90073 A48 1.89599 0.00000 0.00000 -0.00001 -0.00001 1.89597 A49 1.89149 0.00000 0.00000 0.00001 0.00001 1.89150 A50 1.89952 0.00000 0.00000 0.00000 0.00000 1.89952 A51 2.01442 0.00000 0.00000 -0.00004 -0.00004 2.01438 A52 1.86494 0.00000 0.00000 0.00001 0.00001 1.86495 A53 1.88404 0.00000 0.00000 -0.00001 -0.00001 1.88404 A54 1.90384 0.00000 0.00000 0.00002 0.00002 1.90386 A55 1.84994 0.00000 0.00000 0.00003 0.00003 1.84997 A56 1.93554 0.00000 0.00000 -0.00004 -0.00004 1.93550 A57 1.98311 0.00000 0.00000 0.00000 0.00000 1.98311 A58 1.93186 0.00000 0.00000 -0.00002 -0.00002 1.93184 A59 1.90704 0.00000 0.00000 0.00002 0.00002 1.90706 A60 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 D1 2.30533 0.00000 0.00000 0.00003 0.00003 2.30536 D2 -1.15181 0.00000 0.00000 -0.00018 -0.00018 -1.15199 D3 -1.45479 -0.00001 0.00000 0.00013 0.00013 -1.45466 D4 1.37125 0.00000 0.00000 -0.00008 -0.00008 1.37117 D5 -0.73482 0.00000 0.00000 0.00024 0.00024 -0.73458 D6 -2.83247 0.00000 0.00000 0.00027 0.00027 -2.83220 D7 1.35956 0.00000 0.00000 0.00029 0.00029 1.35984 D8 1.81456 0.00000 0.00000 0.00035 0.00035 1.81491 D9 -0.28309 0.00000 0.00000 0.00037 0.00037 -0.28271 D10 -2.37424 0.00000 0.00000 0.00039 0.00039 -2.37385 D11 -0.73679 0.00000 0.00000 0.00026 0.00026 -0.73653 D12 2.53318 0.00001 0.00000 0.00041 0.00041 2.53359 D13 2.62305 0.00000 0.00000 -0.00002 -0.00002 2.62304 D14 -0.39017 0.00000 0.00000 0.00014 0.00014 -0.39003 D15 2.12079 0.00000 0.00000 -0.00061 -0.00061 2.12018 D16 -2.14938 0.00000 0.00000 -0.00063 -0.00063 -2.15001 D17 -0.01443 0.00000 0.00000 -0.00061 -0.00061 -0.01504 D18 -0.81913 0.00000 0.00000 -0.00084 -0.00084 -0.81997 D19 1.19389 0.00000 0.00000 -0.00086 -0.00086 1.19303 D20 -2.95435 0.00000 0.00000 -0.00084 -0.00084 -2.95519 D21 -0.38852 0.00002 0.00000 0.00023 0.00023 -0.38829 D22 -3.12979 0.00001 0.00000 0.00046 0.00046 -3.12934 D23 2.61834 0.00001 0.00000 0.00006 0.00006 2.61841 D24 -0.12293 0.00001 0.00000 0.00029 0.00029 -0.12264 D25 0.02272 0.00000 0.00000 0.00066 0.00066 0.02338 D26 -2.11212 0.00000 0.00000 0.00072 0.00072 -2.11140 D27 2.14988 0.00000 0.00000 0.00077 0.00077 2.15065 D28 -2.96452 0.00001 0.00000 0.00084 0.00084 -2.96367 D29 1.18383 0.00001 0.00000 0.00090 0.00090 1.18473 D30 -0.83736 0.00001 0.00000 0.00095 0.00095 -0.83641 D31 1.42996 0.00000 0.00000 -0.00014 -0.00014 1.42982 D32 -2.76288 0.00000 0.00000 -0.00015 -0.00015 -2.76303 D33 -0.66429 0.00000 0.00000 -0.00009 -0.00009 -0.66439 D34 -2.13679 0.00000 0.00000 -0.00039 -0.00039 -2.13718 D35 -0.04645 0.00000 0.00000 -0.00039 -0.00039 -0.04684 D36 2.05214 0.00000 0.00000 -0.00033 -0.00033 2.05180 D37 2.86570 0.00000 0.00000 0.00018 0.00018 2.86588 D38 -1.38239 0.00000 0.00000 0.00018 0.00018 -1.38222 D39 0.73117 0.00000 0.00000 0.00032 0.00032 0.73149 D40 0.73211 0.00000 0.00000 0.00018 0.00018 0.73228 D41 2.76720 0.00000 0.00000 0.00017 0.00017 2.76737 D42 -1.40242 0.00000 0.00000 0.00031 0.00031 -1.40211 D43 -1.28719 0.00000 0.00000 0.00018 0.00018 -1.28701 D44 0.74791 0.00000 0.00000 0.00017 0.00017 0.74807 D45 2.86147 0.00000 0.00000 0.00031 0.00031 2.86178 D46 3.05706 0.00000 0.00000 0.00050 0.00050 3.05755 D47 1.02096 0.00000 0.00000 0.00058 0.00058 1.02153 D48 -1.09503 0.00000 0.00000 0.00048 0.00048 -1.09455 D49 0.92507 0.00000 0.00000 0.00062 0.00062 0.92568 D50 -1.11103 0.00000 0.00000 0.00070 0.00070 -1.11033 D51 3.05616 0.00000 0.00000 0.00060 0.00060 3.05677 D52 -1.11135 0.00000 0.00000 0.00064 0.00064 -1.11070 D53 3.13574 0.00000 0.00000 0.00072 0.00072 3.13647 D54 1.01975 0.00000 0.00000 0.00063 0.00063 1.02038 D55 0.70054 0.00000 0.00000 -0.00089 -0.00089 0.69965 D56 2.83078 0.00000 0.00000 -0.00094 -0.00094 2.82984 D57 -1.42071 0.00000 0.00000 -0.00100 -0.00100 -1.42171 D58 2.83423 0.00000 0.00000 -0.00091 -0.00091 2.83332 D59 -1.31873 0.00000 0.00000 -0.00095 -0.00095 -1.31968 D60 0.71297 0.00000 0.00000 -0.00101 -0.00101 0.71196 D61 -1.41436 0.00000 0.00000 -0.00097 -0.00097 -1.41533 D62 0.71587 0.00000 0.00000 -0.00101 -0.00101 0.71486 D63 2.74757 0.00000 0.00000 -0.00108 -0.00108 2.74649 D64 -2.54126 0.00000 0.00000 0.00003 0.00003 -2.54124 D65 1.71987 0.00000 0.00000 0.00003 0.00003 1.71990 D66 -0.40222 0.00000 0.00000 0.00006 0.00006 -0.40215 D67 1.61563 0.00000 0.00000 0.00006 0.00006 1.61569 D68 -0.40643 0.00000 0.00000 0.00007 0.00007 -0.40636 D69 -2.52851 0.00000 0.00000 0.00010 0.00010 -2.52841 D70 -0.43922 0.00000 0.00000 0.00007 0.00007 -0.43915 D71 -2.46127 0.00000 0.00000 0.00008 0.00008 -2.46120 D72 1.69983 0.00000 0.00000 0.00010 0.00010 1.69993 D73 -1.19599 0.00000 0.00000 0.00015 0.00015 -1.19585 D74 3.06517 0.00000 0.00000 0.00012 0.00012 3.06529 D75 0.91855 0.00000 0.00000 0.00012 0.00012 0.91867 D76 0.94569 0.00000 0.00000 0.00019 0.00019 0.94588 D77 -1.07633 0.00000 0.00000 0.00016 0.00016 -1.07617 D78 3.06024 0.00000 0.00000 0.00016 0.00016 3.06040 D79 2.96765 0.00000 0.00000 0.00018 0.00018 2.96782 D80 0.94562 0.00000 0.00000 0.00015 0.00015 0.94578 D81 -1.20099 0.00000 0.00000 0.00015 0.00015 -1.20084 D82 -0.29890 0.00000 0.00000 -0.00026 -0.00026 -0.29916 D83 1.80115 0.00000 0.00000 -0.00029 -0.00029 1.80085 D84 -2.44224 0.00000 0.00000 -0.00029 -0.00029 -2.44253 D85 1.81966 0.00000 0.00000 -0.00027 -0.00027 1.81939 D86 -2.36348 0.00000 0.00000 -0.00031 -0.00031 -2.36379 D87 -0.32368 0.00000 0.00000 -0.00031 -0.00031 -0.32398 D88 -2.44322 0.00000 0.00000 -0.00025 -0.00025 -2.44348 D89 -0.34318 0.00000 0.00000 -0.00029 -0.00029 -0.34347 D90 1.69662 0.00000 0.00000 -0.00029 -0.00029 1.69633 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-3.069143D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262001 -0.708237 -1.074831 2 6 0 -1.044685 -0.803495 -1.005243 3 6 0 -0.618245 0.431778 -0.493874 4 6 0 0.724339 0.598136 -0.830248 5 1 0 1.852097 -0.913939 -1.955969 6 1 0 -0.774136 -1.162659 -1.993762 7 6 0 -2.127058 -1.577131 -0.319751 8 1 0 -2.967953 -1.743521 -1.025236 9 1 0 -1.748481 -2.587736 -0.061005 10 6 0 -2.644848 -0.874466 0.947494 11 1 0 -3.608775 -1.316554 1.256646 12 1 0 -1.939372 -1.048265 1.782793 13 6 0 -2.803360 0.635952 0.717098 14 1 0 -3.256086 1.112286 1.604967 15 1 0 -3.504538 0.811140 -0.121446 16 6 0 -1.447371 1.291218 0.403240 17 1 0 -1.602131 2.282589 -0.067517 18 1 0 -0.892626 1.484191 1.344552 19 6 0 1.725596 1.660582 -0.575184 20 1 0 2.159060 2.072951 -1.504100 21 1 0 1.277249 2.510853 -0.031342 22 6 0 2.841827 0.977235 0.278773 23 1 0 3.250500 1.710499 0.994935 24 1 0 3.671864 0.694428 -0.394934 25 6 0 2.383926 -0.283235 1.056732 26 1 0 1.684403 0.033377 1.852813 27 1 0 3.259067 -0.729337 1.558782 28 6 0 1.671789 -1.381468 0.197409 29 1 0 2.356664 -2.222749 -0.005333 30 1 0 0.824928 -1.799408 0.769514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309701 0.000000 3 C 2.274307 1.403299 0.000000 4 C 1.433706 2.263766 1.394042 0.000000 5 H 1.080246 3.050807 3.170373 2.196693 0.000000 6 H 2.279646 1.085985 2.194583 2.588356 2.638255 7 C 3.579224 1.496644 2.518442 3.622548 4.353241 8 H 4.355087 2.140796 3.245828 4.376573 4.978690 9 H 3.690983 2.137857 3.253041 4.105648 4.399618 10 C 4.402374 2.525617 2.809081 4.084157 5.352959 11 H 5.434179 3.457446 3.881271 5.176586 6.348553 12 H 4.304698 2.938287 3.019788 4.078477 5.326503 13 C 4.641661 2.851562 2.506565 3.852319 5.587551 14 H 5.559562 3.920932 3.438958 4.694507 6.548235 15 H 5.092872 3.072299 2.934844 4.293154 5.919030 16 C 3.677392 2.556130 1.493620 2.591944 4.616825 17 H 4.261804 3.273223 2.138998 2.971801 5.071068 18 H 3.911850 3.283012 2.136040 2.851214 4.917110 19 C 2.464928 3.732436 2.647670 1.482014 2.924163 20 H 2.953640 4.334372 3.380448 2.165083 3.036433 21 H 3.384028 4.162302 2.851208 2.145332 3.970371 22 C 2.677481 4.463705 3.587005 2.420206 3.090336 23 H 3.753444 5.363720 4.338072 3.309099 4.189396 24 H 2.870047 4.986189 4.299280 2.981053 2.887079 25 C 2.445996 4.034573 3.453788 2.663031 3.123619 26 H 3.049510 4.039401 3.311775 2.905080 3.928403 27 H 3.305243 5.010190 4.538186 3.727532 3.790398 28 C 1.496583 3.026492 3.001664 2.423339 2.210912 29 H 2.153104 3.818806 4.016873 3.361898 2.402613 30 H 2.187074 2.763523 2.942293 2.884020 3.044238 6 7 8 9 10 6 H 0.000000 7 C 2.191916 0.000000 8 H 2.467443 1.110179 0.000000 9 H 2.591474 1.109771 1.769053 0.000000 10 C 3.497657 1.538752 2.179752 2.180789 0.000000 11 H 4.315555 2.179086 2.408306 2.610135 1.104615 12 H 3.953888 2.176148 3.070242 2.409565 1.107080 13 C 3.834255 2.535780 2.953762 3.479997 1.536089 14 H 4.928113 3.494597 3.893150 4.328799 2.180152 15 H 3.854418 2.764166 2.762436 3.826192 2.173239 16 C 3.495765 3.035146 3.682710 3.918223 2.533841 17 H 4.033079 3.903409 4.358010 4.872527 3.476276 18 H 4.261947 3.696677 4.510100 4.391887 2.964995 19 C 4.028860 5.038945 5.815485 5.511968 5.276911 20 H 4.394608 5.752963 6.409448 6.250872 6.146146 21 H 4.642624 5.327673 6.091737 5.928873 5.272698 22 C 4.776897 5.618970 6.546487 5.821974 5.829200 23 H 5.777979 6.438559 7.394626 6.676799 6.437346 24 H 5.076607 6.228413 7.101271 6.345412 6.645630 25 C 4.477974 4.890587 5.925338 4.861774 5.064588 26 H 4.719222 4.673436 5.751952 4.724153 4.515107 27 H 5.392129 5.766973 6.817733 5.581477 5.937250 28 C 3.291148 3.838877 4.811771 3.635946 4.410559 29 H 3.857401 4.540863 5.442555 4.121714 5.266960 30 H 3.255479 3.154382 4.196450 2.816675 3.595349 11 12 13 14 15 11 H 0.000000 12 H 1.770795 0.000000 13 C 2.179929 2.172273 0.000000 14 H 2.478908 2.536402 1.104611 0.000000 15 H 2.537141 3.087597 1.107022 1.770006 0.000000 16 C 3.492914 2.760147 1.538371 2.178902 2.176627 17 H 4.328263 3.825175 2.184029 2.627237 2.405665 18 H 3.902483 2.775080 2.182684 2.406672 3.069891 19 C 6.377653 5.131267 4.819885 5.465422 5.318057 20 H 7.237292 6.110876 5.623548 6.317672 5.964918 21 H 6.338864 5.128846 4.552668 5.018428 5.075690 22 C 6.915777 5.405977 5.672454 6.241920 6.361141 23 H 7.502080 5.930116 6.154759 6.562443 6.905483 24 H 7.731719 6.266215 6.570279 7.222929 7.182560 25 C 6.084421 4.450095 5.279033 5.835904 6.104078 26 H 5.495040 3.782407 4.668293 5.062994 5.606044 27 H 6.899519 5.213028 6.271002 6.770592 7.137407 28 C 5.386144 3.957897 4.936296 5.699471 5.630591 29 H 6.164434 4.799243 5.943057 6.724469 6.600883 30 H 4.486443 3.038471 4.370148 5.082383 5.133522 16 17 18 19 20 16 C 0.000000 17 H 1.108322 0.000000 18 H 1.109526 1.770528 0.000000 19 C 3.340877 3.423212 3.251397 0.000000 20 H 4.153962 4.031660 4.215951 1.104909 0.000000 21 H 3.016608 2.888640 2.766853 1.104419 1.771543 22 C 4.302475 4.644634 3.916507 1.562747 2.201227 23 H 4.753514 5.000412 4.164006 2.189315 2.750961 24 H 5.215344 5.517652 4.948142 2.180345 2.327906 25 C 4.193422 4.871964 3.733957 2.622017 3.487124 26 H 3.673069 4.421304 3.000712 2.923126 3.956517 27 H 5.250569 5.945401 4.709794 3.552050 4.294657 28 C 4.112757 4.920777 4.012999 3.139086 3.881440 29 H 5.194764 5.997832 5.110918 3.975329 4.553942 30 H 3.853500 4.822233 3.750024 3.819809 4.684484 21 22 23 24 25 21 H 0.000000 22 C 2.212705 0.000000 23 H 2.363796 1.103439 0.000000 24 H 3.027504 1.105813 1.772479 0.000000 25 C 3.196180 1.550379 2.174798 2.173004 0.000000 26 H 3.139061 2.169816 2.449766 3.072354 1.106038 27 H 4.117637 2.173684 2.504156 2.452452 1.103147 28 C 3.918948 2.634215 3.562111 2.942876 1.565787 29 H 4.855183 3.248999 4.155709 3.223580 2.211434 30 H 4.407302 3.466764 4.272430 3.959824 2.193570 26 27 28 29 30 26 H 0.000000 27 H 1.774191 0.000000 28 C 2.177684 2.190448 0.000000 29 H 2.999124 2.343302 1.103591 0.000000 30 H 2.295939 2.773630 1.104151 1.767999 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.209884 -0.991257 -0.891366 2 6 0 -1.085101 -0.749615 -0.988149 3 6 0 -0.510020 0.464354 -0.582181 4 6 0 0.860001 0.397794 -0.831103 5 1 0 1.814117 -1.381104 -1.697501 6 1 0 -0.812786 -1.257658 -1.908530 7 6 0 -2.309965 -1.275593 -0.307709 8 1 0 -3.122657 -1.403178 -1.053196 9 1 0 -2.102906 -2.291985 0.086839 10 6 0 -2.791564 -0.361990 0.832970 11 1 0 -3.827480 -0.623328 1.113598 12 1 0 -2.171148 -0.534231 1.733549 13 6 0 -2.708376 1.117780 0.429320 14 1 0 -3.136960 1.754931 1.223373 15 1 0 -3.324150 1.290394 -0.474297 16 6 0 -1.253353 1.532492 0.150919 17 1 0 -1.229736 2.473220 -0.434616 18 1 0 -0.733179 1.754613 1.105450 19 6 0 1.991853 1.330148 -0.616646 20 1 0 2.536780 1.564331 -1.548867 21 1 0 1.644048 2.293588 -0.203661 22 6 0 2.940350 0.601069 0.388826 23 1 0 3.410597 1.348339 1.050667 24 1 0 3.757480 0.125907 -0.185058 25 6 0 2.253486 -0.481011 1.261178 26 1 0 1.562918 0.023316 1.962670 27 1 0 3.020524 -0.984275 1.873804 28 6 0 1.437700 -1.560858 0.473704 29 1 0 1.999930 -2.508734 0.415902 30 1 0 0.505237 -1.784021 1.021300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334958 0.6665358 0.5961315 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5528967171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000021 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903656801206E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0021 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 0.000006513 -0.000010259 -0.000002107 2 6 -0.000007028 0.000002065 -0.000008034 3 6 0.000014071 0.000001772 0.000013098 4 6 -0.000020920 0.000017570 0.000011641 5 1 0.000001604 0.000000891 -0.000000390 6 1 -0.000003981 -0.000005414 -0.000002336 7 6 0.000003357 -0.000004303 -0.000003770 8 1 0.000000524 -0.000000393 -0.000000331 9 1 -0.000000017 -0.000000278 -0.000000077 10 6 -0.000001105 -0.000001873 0.000002483 11 1 -0.000000414 -0.000000070 0.000000394 12 1 0.000000352 0.000000051 0.000000703 13 6 0.000001952 0.000002990 -0.000002931 14 1 0.000000722 0.000000010 0.000000464 15 1 -0.000000363 0.000000858 0.000000527 16 6 0.000002504 -0.000000939 -0.000004692 17 1 0.000001405 0.000000038 -0.000000833 18 1 -0.000000692 0.000000321 -0.000000427 19 6 0.000002364 -0.000005561 -0.000002679 20 1 -0.000000107 -0.000001390 -0.000000338 21 1 0.000000299 0.000000538 -0.000000336 22 6 -0.000001114 -0.000002131 -0.000003059 23 1 -0.000001955 0.000000069 0.000001320 24 1 0.000001294 0.000001522 0.000001223 25 6 0.000000427 0.000001194 -0.000000375 26 1 0.000000830 0.000000601 0.000000581 27 1 0.000000249 -0.000000654 -0.000000510 28 6 -0.000001079 0.000002379 0.000000731 29 1 -0.000000063 -0.000000153 -0.000000334 30 1 0.000000369 0.000000547 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020920 RMS 0.000004442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011647 RMS 0.000002247 Search for a saddle point. Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10115 0.00055 0.00127 0.00197 0.00316 Eigenvalues --- 0.00838 0.01077 0.01403 0.01459 0.02048 Eigenvalues --- 0.02603 0.02822 0.03068 0.03070 0.03150 Eigenvalues --- 0.03161 0.03221 0.03332 0.03376 0.03387 Eigenvalues --- 0.03471 0.03678 0.04061 0.04114 0.04615 Eigenvalues --- 0.04740 0.05432 0.05796 0.06118 0.06585 Eigenvalues --- 0.06659 0.06695 0.06804 0.07080 0.07125 Eigenvalues --- 0.07160 0.07251 0.07470 0.07806 0.08581 Eigenvalues --- 0.08749 0.09428 0.09547 0.09602 0.09743 Eigenvalues --- 0.11370 0.12738 0.13389 0.14867 0.15496 Eigenvalues --- 0.16753 0.16931 0.17823 0.23916 0.24323 Eigenvalues --- 0.24437 0.24572 0.25054 0.25149 0.25312 Eigenvalues --- 0.25324 0.25414 0.25428 0.25444 0.25447 Eigenvalues --- 0.25896 0.26098 0.27334 0.27381 0.27468 Eigenvalues --- 0.27566 0.30526 0.30879 0.33527 0.33806 Eigenvalues --- 0.34437 0.34544 0.36505 0.37057 0.41769 Eigenvalues --- 0.42337 0.48866 0.60865 0.65895 Eigenvectors required to have negative eigenvalues: A10 A7 D11 A12 A9 1 0.38883 0.34382 0.26623 -0.26614 -0.23362 D12 D23 D3 D24 D28 1 0.21257 0.19661 0.19105 0.18991 -0.17211 RFO step: Lambda0=8.678523178D-12 Lambda=-1.16938926D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022791 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 0.00001 0.00000 0.00002 0.00002 2.70933 R2 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R3 2.82813 0.00000 0.00000 -0.00001 -0.00001 2.82812 R4 2.65185 0.00001 0.00000 0.00002 0.00002 2.65187 R5 2.05221 0.00000 0.00000 0.00000 0.00000 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82824 R7 2.63436 -0.00001 0.00000 -0.00004 -0.00004 2.63431 R8 2.82253 -0.00001 0.00000 -0.00002 -0.00002 2.82251 R9 2.80060 0.00000 0.00000 -0.00002 -0.00002 2.80058 R10 2.09794 0.00000 0.00000 0.00000 0.00000 2.09793 R11 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R12 2.90782 0.00000 0.00000 0.00001 0.00001 2.90783 R13 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R14 2.09208 0.00000 0.00000 0.00001 0.00001 2.09208 R15 2.90279 0.00000 0.00000 0.00002 0.00002 2.90281 R16 2.08741 0.00000 0.00000 0.00001 0.00001 2.08742 R17 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09196 R18 2.90710 0.00000 0.00000 0.00000 0.00000 2.90710 R19 2.09443 0.00000 0.00000 0.00001 0.00001 2.09443 R20 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 R21 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R22 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R23 2.95316 0.00000 0.00000 0.00000 0.00000 2.95317 R24 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 R25 2.08968 0.00000 0.00000 -0.00001 -0.00001 2.08968 R26 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R27 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R28 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R29 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R30 2.08548 0.00000 0.00000 0.00000 0.00000 2.08549 R31 2.08654 0.00000 0.00000 0.00001 0.00001 2.08655 A1 2.11474 0.00000 0.00000 -0.00002 -0.00002 2.11473 A2 1.94718 0.00000 0.00000 -0.00003 -0.00003 1.94714 A3 2.04674 0.00000 0.00000 0.00000 0.00000 2.04674 A4 2.14972 0.00001 0.00000 0.00008 0.00008 2.14980 A5 2.10352 0.00000 0.00000 -0.00002 -0.00002 2.10351 A6 2.01100 -0.00001 0.00000 -0.00007 -0.00007 2.01093 A7 1.88576 0.00001 0.00000 0.00004 0.00004 1.88581 A8 2.16120 0.00000 0.00000 0.00001 0.00001 2.16120 A9 2.22797 -0.00001 0.00000 -0.00003 -0.00003 2.22794 A10 1.86879 0.00000 0.00000 0.00000 0.00000 1.86879 A11 2.01443 -0.00001 0.00000 -0.00005 -0.00005 2.01437 A12 2.33878 0.00000 0.00000 0.00010 0.00010 2.33888 A13 1.91155 0.00000 0.00000 0.00000 0.00000 1.91155 A14 1.90795 0.00000 0.00000 0.00003 0.00003 1.90799 A15 1.96548 0.00000 0.00000 -0.00006 -0.00006 1.96542 A16 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A17 1.91442 0.00000 0.00000 0.00002 0.00002 1.91444 A18 1.91624 0.00000 0.00000 0.00001 0.00001 1.91625 A19 1.91917 0.00000 0.00000 0.00002 0.00002 1.91919 A20 1.91268 0.00000 0.00000 -0.00001 -0.00001 1.91266 A21 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A22 1.85676 0.00000 0.00000 0.00001 0.00001 1.85677 A23 1.92353 0.00000 0.00000 0.00001 0.00001 1.92354 A24 1.91059 0.00000 0.00000 -0.00002 -0.00002 1.91057 A25 1.92384 0.00000 0.00000 -0.00003 -0.00003 1.92381 A26 1.91196 0.00000 0.00000 0.00002 0.00002 1.91198 A27 1.93743 0.00000 0.00000 0.00003 0.00003 1.93745 A28 1.85564 0.00000 0.00000 -0.00001 -0.00001 1.85564 A29 1.91938 0.00000 0.00000 -0.00002 -0.00002 1.91936 A30 1.91384 0.00000 0.00000 0.00001 0.00001 1.91385 A31 1.94631 0.00000 0.00000 0.00003 0.00003 1.94633 A32 1.91462 0.00000 0.00000 -0.00005 -0.00005 1.91457 A33 1.90933 0.00000 0.00000 0.00003 0.00003 1.90936 A34 1.92259 0.00000 0.00000 0.00001 0.00001 1.92259 A35 1.91952 0.00000 0.00000 -0.00001 -0.00001 1.91951 A36 1.84896 0.00000 0.00000 -0.00001 -0.00001 1.84896 A37 1.96916 0.00000 0.00000 -0.00004 -0.00004 1.96912 A38 1.94164 0.00000 0.00000 0.00003 0.00003 1.94167 A39 1.83707 0.00000 0.00000 0.00002 0.00002 1.83709 A40 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A41 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A42 1.93642 0.00000 0.00000 -0.00001 -0.00001 1.93641 A43 1.90564 0.00000 0.00000 -0.00004 -0.00004 1.90560 A44 1.89131 0.00000 0.00000 0.00002 0.00002 1.89133 A45 2.00286 0.00000 0.00000 0.00004 0.00004 2.00290 A46 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A47 1.90073 0.00000 0.00000 -0.00005 -0.00005 1.90068 A48 1.89597 0.00000 0.00000 0.00002 0.00002 1.89600 A49 1.89150 0.00000 0.00000 -0.00002 -0.00002 1.89148 A50 1.89952 0.00000 0.00000 -0.00001 -0.00001 1.89951 A51 2.01438 0.00000 0.00000 0.00005 0.00005 2.01443 A52 1.86495 0.00000 0.00000 -0.00001 -0.00001 1.86494 A53 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A54 1.90386 0.00000 0.00000 -0.00002 -0.00002 1.90384 A55 1.84997 0.00000 0.00000 0.00002 0.00002 1.84998 A56 1.93550 0.00000 0.00000 0.00000 0.00000 1.93550 A57 1.98311 0.00000 0.00000 -0.00001 -0.00001 1.98311 A58 1.93184 0.00000 0.00000 0.00000 0.00000 1.93184 A59 1.90706 0.00000 0.00000 -0.00001 -0.00001 1.90705 A60 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 D1 2.30536 0.00000 0.00000 0.00004 0.00004 2.30540 D2 -1.15199 0.00000 0.00000 0.00018 0.00018 -1.15182 D3 -1.45466 0.00000 0.00000 -0.00002 -0.00002 -1.45469 D4 1.37117 0.00000 0.00000 0.00011 0.00011 1.37128 D5 -0.73458 0.00000 0.00000 0.00001 0.00001 -0.73457 D6 -2.83220 0.00000 0.00000 0.00000 0.00000 -2.83220 D7 1.35984 0.00000 0.00000 0.00000 0.00000 1.35985 D8 1.81491 0.00000 0.00000 -0.00006 -0.00006 1.81485 D9 -0.28271 0.00000 0.00000 -0.00007 -0.00007 -0.28278 D10 -2.37385 0.00000 0.00000 -0.00007 -0.00007 -2.37392 D11 -0.73653 0.00000 0.00000 -0.00008 -0.00008 -0.73661 D12 2.53359 0.00000 0.00000 -0.00024 -0.00024 2.53336 D13 2.62304 0.00000 0.00000 -0.00003 -0.00003 2.62300 D14 -0.39003 0.00000 0.00000 -0.00018 -0.00018 -0.39021 D15 2.12018 0.00000 0.00000 -0.00019 -0.00019 2.11998 D16 -2.15001 0.00000 0.00000 -0.00017 -0.00017 -2.15018 D17 -0.01504 0.00000 0.00000 -0.00017 -0.00017 -0.01521 D18 -0.81997 0.00000 0.00000 -0.00016 -0.00016 -0.82013 D19 1.19303 0.00000 0.00000 -0.00014 -0.00014 1.19289 D20 -2.95519 0.00000 0.00000 -0.00014 -0.00014 -2.95533 D21 -0.38829 0.00000 0.00000 -0.00004 -0.00004 -0.38834 D22 -3.12934 0.00000 0.00000 -0.00017 -0.00017 -3.12950 D23 2.61841 0.00000 0.00000 0.00012 0.00012 2.61852 D24 -0.12264 0.00000 0.00000 0.00000 0.00000 -0.12264 D25 0.02338 0.00000 0.00000 0.00043 0.00043 0.02381 D26 -2.11140 0.00000 0.00000 0.00044 0.00044 -2.11096 D27 2.15065 0.00000 0.00000 0.00046 0.00046 2.15111 D28 -2.96367 0.00000 0.00000 0.00025 0.00025 -2.96343 D29 1.18473 0.00000 0.00000 0.00025 0.00025 1.18499 D30 -0.83641 0.00000 0.00000 0.00027 0.00027 -0.83613 D31 1.42982 0.00000 0.00000 -0.00028 -0.00028 1.42953 D32 -2.76303 0.00000 0.00000 -0.00029 -0.00029 -2.76332 D33 -0.66439 0.00000 0.00000 -0.00027 -0.00027 -0.66466 D34 -2.13718 0.00000 0.00000 -0.00014 -0.00014 -2.13732 D35 -0.04684 0.00000 0.00000 -0.00015 -0.00015 -0.04699 D36 2.05180 0.00000 0.00000 -0.00013 -0.00013 2.05167 D37 2.86588 0.00000 0.00000 0.00026 0.00026 2.86614 D38 -1.38222 0.00000 0.00000 0.00028 0.00028 -1.38194 D39 0.73149 0.00000 0.00000 0.00024 0.00024 0.73172 D40 0.73228 0.00000 0.00000 0.00029 0.00029 0.73257 D41 2.76737 0.00000 0.00000 0.00030 0.00030 2.76767 D42 -1.40211 0.00000 0.00000 0.00027 0.00027 -1.40184 D43 -1.28701 0.00000 0.00000 0.00027 0.00027 -1.28674 D44 0.74807 0.00000 0.00000 0.00029 0.00029 0.74836 D45 2.86178 0.00000 0.00000 0.00025 0.00025 2.86203 D46 3.05755 0.00000 0.00000 0.00005 0.00005 3.05760 D47 1.02153 0.00000 0.00000 0.00006 0.00006 1.02159 D48 -1.09455 0.00000 0.00000 0.00001 0.00001 -1.09454 D49 0.92568 0.00000 0.00000 0.00002 0.00002 0.92570 D50 -1.11033 0.00000 0.00000 0.00003 0.00003 -1.11030 D51 3.05677 0.00000 0.00000 -0.00001 -0.00001 3.05675 D52 -1.11070 0.00000 0.00000 0.00001 0.00001 -1.11069 D53 3.13647 0.00000 0.00000 0.00003 0.00003 3.13649 D54 1.02038 0.00000 0.00000 -0.00002 -0.00002 1.02036 D55 0.69965 0.00000 0.00000 -0.00034 -0.00034 0.69931 D56 2.82984 0.00000 0.00000 -0.00039 -0.00039 2.82945 D57 -1.42171 0.00000 0.00000 -0.00040 -0.00040 -1.42211 D58 2.83332 0.00000 0.00000 -0.00038 -0.00038 2.83294 D59 -1.31968 0.00000 0.00000 -0.00042 -0.00042 -1.32010 D60 0.71196 0.00000 0.00000 -0.00043 -0.00043 0.71153 D61 -1.41533 0.00000 0.00000 -0.00039 -0.00039 -1.41572 D62 0.71486 0.00000 0.00000 -0.00043 -0.00043 0.71443 D63 2.74649 0.00000 0.00000 -0.00045 -0.00045 2.74605 D64 -2.54124 0.00000 0.00000 0.00038 0.00038 -2.54086 D65 1.71990 0.00000 0.00000 0.00039 0.00039 1.72029 D66 -0.40215 0.00000 0.00000 0.00032 0.00032 -0.40184 D67 1.61569 0.00000 0.00000 0.00041 0.00041 1.61610 D68 -0.40636 0.00000 0.00000 0.00042 0.00042 -0.40594 D69 -2.52841 0.00000 0.00000 0.00035 0.00035 -2.52806 D70 -0.43915 0.00000 0.00000 0.00042 0.00042 -0.43873 D71 -2.46120 0.00000 0.00000 0.00043 0.00043 -2.46077 D72 1.69993 0.00000 0.00000 0.00036 0.00036 1.70029 D73 -1.19585 0.00000 0.00000 -0.00025 -0.00025 -1.19610 D74 3.06529 0.00000 0.00000 -0.00023 -0.00023 3.06506 D75 0.91867 0.00000 0.00000 -0.00023 -0.00023 0.91844 D76 0.94588 0.00000 0.00000 -0.00031 -0.00031 0.94557 D77 -1.07617 0.00000 0.00000 -0.00029 -0.00029 -1.07645 D78 3.06040 0.00000 0.00000 -0.00029 -0.00029 3.06011 D79 2.96782 0.00000 0.00000 -0.00032 -0.00032 2.96751 D80 0.94578 0.00000 0.00000 -0.00030 -0.00030 0.94548 D81 -1.20084 0.00000 0.00000 -0.00030 -0.00030 -1.20114 D82 -0.29916 0.00000 0.00000 0.00005 0.00005 -0.29911 D83 1.80085 0.00000 0.00000 0.00006 0.00006 1.80091 D84 -2.44253 0.00000 0.00000 0.00005 0.00005 -2.44248 D85 1.81939 0.00000 0.00000 0.00006 0.00006 1.81945 D86 -2.36379 0.00000 0.00000 0.00007 0.00007 -2.36372 D87 -0.32398 0.00000 0.00000 0.00006 0.00006 -0.32393 D88 -2.44348 0.00000 0.00000 0.00004 0.00004 -2.44344 D89 -0.34347 0.00000 0.00000 0.00005 0.00005 -0.34342 D90 1.69633 0.00000 0.00000 0.00004 0.00004 1.69637 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-5.842683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4966 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4936 -DE/DX = 0.0 ! ! R9 R(4,19) 1.482 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1102 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1098 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5388 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1071 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5361 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1046 -DE/DX = 0.0 ! ! R17 R(13,15) 1.107 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5384 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1083 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1095 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1049 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1044 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5627 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1034 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1058 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5504 -DE/DX = 0.0 ! ! R27 R(25,26) 1.106 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1031 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5658 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1036 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1042 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.1659 -DE/DX = 0.0 ! ! A2 A(4,1,28) 111.565 -DE/DX = 0.0 ! ! A3 A(5,1,28) 117.2694 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1697 -DE/DX = 0.0 ! ! A5 A(3,2,7) 120.523 -DE/DX = 0.0 ! ! A6 A(6,2,7) 115.2218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0462 -DE/DX = 0.0 ! ! A8 A(2,3,16) 123.8274 -DE/DX = 0.0 ! ! A9 A(4,3,16) 127.6534 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.0736 -DE/DX = 0.0 ! ! A11 A(1,4,19) 115.4181 -DE/DX = 0.0 ! ! A12 A(3,4,19) 134.0025 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.5237 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.3177 -DE/DX = 0.0 ! ! A15 A(2,7,10) 112.6136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.668 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6884 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.7927 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9606 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.5882 -DE/DX = 0.0 ! ! A21 A(7,10,13) 111.1134 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3845 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2099 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.4686 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.2276 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.547 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.0064 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3205 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9726 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6548 -DE/DX = 0.0 ! ! A31 A(3,16,13) 111.5152 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.6995 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.3963 -DE/DX = 0.0 ! ! A34 A(13,16,17) 110.156 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.9806 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.9378 -DE/DX = 0.0 ! ! A37 A(4,19,20) 112.8244 -DE/DX = 0.0 ! ! A38 A(4,19,21) 111.248 -DE/DX = 0.0 ! ! A39 A(4,19,22) 105.2563 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.6137 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.0224 -DE/DX = 0.0 ! ! A42 A(21,19,22) 110.9486 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.185 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.3642 -DE/DX = 0.0 ! ! A45 A(19,22,25) 114.7554 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.7002 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.9037 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.6314 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.3747 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.8345 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.4155 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.8537 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.9473 -DE/DX = 0.0 ! ! A54 A(27,25,28) 109.0831 -DE/DX = 0.0 ! ! A55 A(1,28,25) 105.9953 -DE/DX = 0.0 ! ! A56 A(1,28,29) 110.8962 -DE/DX = 0.0 ! ! A57 A(1,28,30) 113.6239 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.6865 -DE/DX = 0.0 ! ! A59 A(25,28,30) 109.2663 -DE/DX = 0.0 ! ! A60 A(29,28,30) 106.4165 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 132.0873 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -66.0043 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -83.3461 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 78.5623 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -42.0882 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -162.2733 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 77.9134 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 103.9867 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -16.1984 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -136.0117 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -42.1998 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 145.1641 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 150.2889 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) -22.3472 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 121.4772 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -123.1865 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -0.8617 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -46.9808 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 68.3554 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) -169.3197 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -22.2476 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -179.2978 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 150.0236 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -7.0266 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) 1.3395 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -120.9744 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 123.2229 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) -169.806 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 67.8801 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -47.9226 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 81.9224 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -158.3101 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -38.0666 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -122.4514 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -2.6839 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 117.5596 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 164.2028 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -79.1953 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 41.9111 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 41.9567 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 158.5586 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -80.335 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -73.7404 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 42.8615 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 163.9679 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 175.1849 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 58.5296 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -62.7131 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 53.0378 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -63.6174 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 175.1398 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -63.6385 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) 179.7062 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 58.4635 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 40.087 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 162.1379 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -81.458 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 162.3374 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -75.6118 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 40.7923 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -81.0924 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 40.9584 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 157.3625 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -145.602 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 98.5431 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -23.0418 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 92.5723 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -23.2826 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -144.8675 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -25.1612 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -141.0161 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 97.399 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -68.5171 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 175.6282 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 52.6358 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 54.1949 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -61.6598 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 175.3477 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 170.0438 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 54.1891 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -68.8033 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -17.1405 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 103.1812 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -139.9467 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 104.2433 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -135.4351 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -18.5629 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -140.001 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -19.6794 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 97.1927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262001 -0.708237 -1.074831 2 6 0 -1.044685 -0.803495 -1.005243 3 6 0 -0.618245 0.431778 -0.493874 4 6 0 0.724339 0.598136 -0.830248 5 1 0 1.852097 -0.913939 -1.955969 6 1 0 -0.774136 -1.162659 -1.993762 7 6 0 -2.127058 -1.577131 -0.319751 8 1 0 -2.967953 -1.743521 -1.025236 9 1 0 -1.748481 -2.587736 -0.061005 10 6 0 -2.644848 -0.874466 0.947494 11 1 0 -3.608775 -1.316554 1.256646 12 1 0 -1.939372 -1.048265 1.782793 13 6 0 -2.803360 0.635952 0.717098 14 1 0 -3.256086 1.112286 1.604967 15 1 0 -3.504538 0.811140 -0.121446 16 6 0 -1.447371 1.291218 0.403240 17 1 0 -1.602131 2.282589 -0.067517 18 1 0 -0.892626 1.484191 1.344552 19 6 0 1.725596 1.660582 -0.575184 20 1 0 2.159060 2.072951 -1.504100 21 1 0 1.277249 2.510853 -0.031342 22 6 0 2.841827 0.977235 0.278773 23 1 0 3.250500 1.710499 0.994935 24 1 0 3.671864 0.694428 -0.394934 25 6 0 2.383926 -0.283235 1.056732 26 1 0 1.684403 0.033377 1.852813 27 1 0 3.259067 -0.729337 1.558782 28 6 0 1.671789 -1.381468 0.197409 29 1 0 2.356664 -2.222749 -0.005333 30 1 0 0.824928 -1.799408 0.769514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309701 0.000000 3 C 2.274307 1.403299 0.000000 4 C 1.433706 2.263766 1.394042 0.000000 5 H 1.080246 3.050807 3.170373 2.196693 0.000000 6 H 2.279646 1.085985 2.194583 2.588356 2.638255 7 C 3.579224 1.496644 2.518442 3.622548 4.353241 8 H 4.355087 2.140796 3.245828 4.376573 4.978690 9 H 3.690983 2.137857 3.253041 4.105648 4.399618 10 C 4.402374 2.525617 2.809081 4.084157 5.352959 11 H 5.434179 3.457446 3.881271 5.176586 6.348553 12 H 4.304698 2.938287 3.019788 4.078477 5.326503 13 C 4.641661 2.851562 2.506565 3.852319 5.587551 14 H 5.559562 3.920932 3.438958 4.694507 6.548235 15 H 5.092872 3.072299 2.934844 4.293154 5.919030 16 C 3.677392 2.556130 1.493620 2.591944 4.616825 17 H 4.261804 3.273223 2.138998 2.971801 5.071068 18 H 3.911850 3.283012 2.136040 2.851214 4.917110 19 C 2.464928 3.732436 2.647670 1.482014 2.924163 20 H 2.953640 4.334372 3.380448 2.165083 3.036433 21 H 3.384028 4.162302 2.851208 2.145332 3.970371 22 C 2.677481 4.463705 3.587005 2.420206 3.090336 23 H 3.753444 5.363720 4.338072 3.309099 4.189396 24 H 2.870047 4.986189 4.299280 2.981053 2.887079 25 C 2.445996 4.034573 3.453788 2.663031 3.123619 26 H 3.049510 4.039401 3.311775 2.905080 3.928403 27 H 3.305243 5.010190 4.538186 3.727532 3.790398 28 C 1.496583 3.026492 3.001664 2.423339 2.210912 29 H 2.153104 3.818806 4.016873 3.361898 2.402613 30 H 2.187074 2.763523 2.942293 2.884020 3.044238 6 7 8 9 10 6 H 0.000000 7 C 2.191916 0.000000 8 H 2.467443 1.110179 0.000000 9 H 2.591474 1.109771 1.769053 0.000000 10 C 3.497657 1.538752 2.179752 2.180789 0.000000 11 H 4.315555 2.179086 2.408306 2.610135 1.104615 12 H 3.953888 2.176148 3.070242 2.409565 1.107080 13 C 3.834255 2.535780 2.953762 3.479997 1.536089 14 H 4.928113 3.494597 3.893150 4.328799 2.180152 15 H 3.854418 2.764166 2.762436 3.826192 2.173239 16 C 3.495765 3.035146 3.682710 3.918223 2.533841 17 H 4.033079 3.903409 4.358010 4.872527 3.476276 18 H 4.261947 3.696677 4.510100 4.391887 2.964995 19 C 4.028860 5.038945 5.815485 5.511968 5.276911 20 H 4.394608 5.752963 6.409448 6.250872 6.146146 21 H 4.642624 5.327673 6.091737 5.928873 5.272698 22 C 4.776897 5.618970 6.546487 5.821974 5.829200 23 H 5.777979 6.438559 7.394626 6.676799 6.437346 24 H 5.076607 6.228413 7.101271 6.345412 6.645630 25 C 4.477974 4.890587 5.925338 4.861774 5.064588 26 H 4.719222 4.673436 5.751952 4.724153 4.515107 27 H 5.392129 5.766973 6.817733 5.581477 5.937250 28 C 3.291148 3.838877 4.811771 3.635946 4.410559 29 H 3.857401 4.540863 5.442555 4.121714 5.266960 30 H 3.255479 3.154382 4.196450 2.816675 3.595349 11 12 13 14 15 11 H 0.000000 12 H 1.770795 0.000000 13 C 2.179929 2.172273 0.000000 14 H 2.478908 2.536402 1.104611 0.000000 15 H 2.537141 3.087597 1.107022 1.770006 0.000000 16 C 3.492914 2.760147 1.538371 2.178902 2.176627 17 H 4.328263 3.825175 2.184029 2.627237 2.405665 18 H 3.902483 2.775080 2.182684 2.406672 3.069891 19 C 6.377653 5.131267 4.819885 5.465422 5.318057 20 H 7.237292 6.110876 5.623548 6.317672 5.964918 21 H 6.338864 5.128846 4.552668 5.018428 5.075690 22 C 6.915777 5.405977 5.672454 6.241920 6.361141 23 H 7.502080 5.930116 6.154759 6.562443 6.905483 24 H 7.731719 6.266215 6.570279 7.222929 7.182560 25 C 6.084421 4.450095 5.279033 5.835904 6.104078 26 H 5.495040 3.782407 4.668293 5.062994 5.606044 27 H 6.899519 5.213028 6.271002 6.770592 7.137407 28 C 5.386144 3.957897 4.936296 5.699471 5.630591 29 H 6.164434 4.799243 5.943057 6.724469 6.600883 30 H 4.486443 3.038471 4.370148 5.082383 5.133522 16 17 18 19 20 16 C 0.000000 17 H 1.108322 0.000000 18 H 1.109526 1.770528 0.000000 19 C 3.340877 3.423212 3.251397 0.000000 20 H 4.153962 4.031660 4.215951 1.104909 0.000000 21 H 3.016608 2.888640 2.766853 1.104419 1.771543 22 C 4.302475 4.644634 3.916507 1.562747 2.201227 23 H 4.753514 5.000412 4.164006 2.189315 2.750961 24 H 5.215344 5.517652 4.948142 2.180345 2.327906 25 C 4.193422 4.871964 3.733957 2.622017 3.487124 26 H 3.673069 4.421304 3.000712 2.923126 3.956517 27 H 5.250569 5.945401 4.709794 3.552050 4.294657 28 C 4.112757 4.920777 4.012999 3.139086 3.881440 29 H 5.194764 5.997832 5.110918 3.975329 4.553942 30 H 3.853500 4.822233 3.750024 3.819809 4.684484 21 22 23 24 25 21 H 0.000000 22 C 2.212705 0.000000 23 H 2.363796 1.103439 0.000000 24 H 3.027504 1.105813 1.772479 0.000000 25 C 3.196180 1.550379 2.174798 2.173004 0.000000 26 H 3.139061 2.169816 2.449766 3.072354 1.106038 27 H 4.117637 2.173684 2.504156 2.452452 1.103147 28 C 3.918948 2.634215 3.562111 2.942876 1.565787 29 H 4.855183 3.248999 4.155709 3.223580 2.211434 30 H 4.407302 3.466764 4.272430 3.959824 2.193570 26 27 28 29 30 26 H 0.000000 27 H 1.774191 0.000000 28 C 2.177684 2.190448 0.000000 29 H 2.999124 2.343302 1.103591 0.000000 30 H 2.295939 2.773630 1.104151 1.767999 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.209884 -0.991257 -0.891366 2 6 0 -1.085101 -0.749615 -0.988149 3 6 0 -0.510020 0.464354 -0.582181 4 6 0 0.860001 0.397794 -0.831103 5 1 0 1.814117 -1.381104 -1.697501 6 1 0 -0.812786 -1.257658 -1.908530 7 6 0 -2.309965 -1.275593 -0.307709 8 1 0 -3.122657 -1.403178 -1.053196 9 1 0 -2.102906 -2.291985 0.086839 10 6 0 -2.791564 -0.361990 0.832970 11 1 0 -3.827480 -0.623328 1.113598 12 1 0 -2.171148 -0.534231 1.733549 13 6 0 -2.708376 1.117780 0.429320 14 1 0 -3.136960 1.754931 1.223373 15 1 0 -3.324150 1.290394 -0.474297 16 6 0 -1.253353 1.532492 0.150919 17 1 0 -1.229736 2.473220 -0.434616 18 1 0 -0.733179 1.754613 1.105450 19 6 0 1.991853 1.330148 -0.616646 20 1 0 2.536780 1.564331 -1.548867 21 1 0 1.644048 2.293588 -0.203661 22 6 0 2.940350 0.601069 0.388826 23 1 0 3.410597 1.348339 1.050667 24 1 0 3.757480 0.125907 -0.185058 25 6 0 2.253486 -0.481011 1.261178 26 1 0 1.562918 0.023316 1.962670 27 1 0 3.020524 -0.984275 1.873804 28 6 0 1.437700 -1.560858 0.473704 29 1 0 1.999930 -2.508734 0.415902 30 1 0 0.505237 -1.784021 1.021300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334958 0.6665358 0.5961315 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09678 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46030 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23683 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09678 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.30414 -0.17937 0.16212 -0.14595 -0.12274 2 1PX -0.02602 -0.04137 -0.09917 -0.00624 -0.02328 3 1PY 0.09178 -0.03801 0.07812 0.08129 0.09531 4 1PZ 0.06979 -0.05616 -0.03427 -0.06781 -0.10104 5 2 C 1S 0.27680 0.19768 0.25836 -0.20611 0.15637 6 1PX 0.04003 -0.08246 0.12812 0.07654 -0.08055 7 1PY 0.07070 0.02885 0.08909 0.09650 -0.05878 8 1PZ 0.04776 0.05765 -0.01758 -0.01898 0.00992 9 3 C 1S 0.36349 0.14843 0.34917 0.16527 -0.04460 10 1PX 0.04514 -0.13660 0.09931 0.02351 0.04488 11 1PY -0.06001 0.00329 -0.10944 0.16703 -0.07656 12 1PZ -0.00100 0.03092 -0.07524 0.05574 -0.05689 13 4 C 1S 0.37938 -0.15804 0.26373 0.15770 0.12730 14 1PX -0.02868 -0.11355 -0.18334 0.00607 0.09159 15 1PY -0.06338 0.02075 -0.09179 0.13996 0.09665 16 1PZ 0.04880 -0.02197 -0.01796 0.01876 -0.01754 17 5 H 1S 0.09997 -0.06972 0.04674 -0.05964 -0.04354 18 6 H 1S 0.10612 0.05256 0.12558 -0.10255 0.07123 19 7 C 1S 0.18349 0.29852 -0.09040 -0.35216 0.30881 20 1PX 0.03714 0.00804 0.08242 -0.02123 0.00596 21 1PY 0.05039 0.07415 -0.01924 0.01030 -0.01096 22 1PZ 0.00631 0.03109 -0.07294 0.00663 -0.00703 23 8 H 1S 0.06808 0.11995 -0.04531 -0.15354 0.13991 24 9 H 1S 0.06907 0.10938 -0.03703 -0.16612 0.14249 25 10 C 1S 0.17325 0.34088 -0.27873 -0.14039 0.10971 26 1PX 0.03247 0.03575 0.01543 -0.00827 0.00618 27 1PY 0.01643 0.03456 -0.04089 0.11810 -0.11572 28 1PZ -0.03935 -0.06273 0.00893 0.04752 -0.04417 29 11 H 1S 0.06022 0.13042 -0.12889 -0.06838 0.05571 30 12 H 1S 0.07512 0.13960 -0.11470 -0.05480 0.03980 31 13 C 1S 0.17302 0.33459 -0.26450 0.18694 -0.19519 32 1PX 0.04347 0.04855 0.01879 0.08144 -0.06080 33 1PY -0.03398 -0.06214 0.04303 0.08861 -0.07698 34 1PZ -0.00956 -0.00536 -0.02683 -0.01333 0.00651 35 14 H 1S 0.06091 0.12682 -0.12177 0.09089 -0.09727 36 15 H 1S 0.07135 0.13945 -0.11037 0.07267 -0.07775 37 16 C 1S 0.21098 0.26228 -0.04048 0.37541 -0.27362 38 1PX 0.00972 -0.06684 0.10799 0.00831 0.04043 39 1PY -0.06555 -0.06001 -0.03347 0.00795 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58 1PZ -0.07791 -0.08711 -0.01684 0.12029 0.01169 59 26 H 1S -0.21493 0.13554 0.02229 -0.21827 -0.03353 60 27 H 1S 0.40392 0.03834 0.04013 -0.08456 -0.16058 61 28 C 1S -0.09417 -0.10405 0.11973 0.02647 -0.17902 62 1PX 0.32388 -0.02293 0.01973 0.00843 0.00810 63 1PY -0.17661 0.06209 -0.08543 -0.05301 0.10064 64 1PZ -0.02593 0.03900 0.00183 -0.04035 -0.02378 65 29 H 1S -0.23178 0.12314 -0.14706 -0.05620 0.17589 66 30 H 1S 0.31432 0.02890 -0.06534 -0.00082 0.14586 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.01488 0.02668 0.18490 -0.06704 0.19569 2 1PX 0.02504 0.02238 0.12901 -0.04775 0.03608 3 1PY -0.05097 -0.08234 -0.08804 0.07331 0.07564 4 1PZ -0.02333 0.03600 -0.09575 -0.01902 -0.13425 5 2 C 1S 0.09471 0.04573 0.00890 0.15468 -0.14048 6 1PX -0.00799 0.02577 0.02573 0.05163 -0.13693 7 1PY -0.15849 -0.04785 -0.01642 -0.10432 -0.09534 8 1PZ -0.15584 -0.10112 -0.05434 -0.18671 0.05074 9 3 C 1S 0.05891 0.01816 0.00634 0.07499 0.12092 10 1PX -0.06887 -0.00821 -0.01518 0.00875 0.10716 11 1PY -0.02526 -0.01251 -0.02233 0.06485 -0.23376 12 1PZ 0.01120 0.00963 0.00945 0.07242 -0.12856 13 4 C 1S 0.04359 0.02603 0.02362 -0.02623 -0.12103 14 1PX 0.00410 0.01046 0.01267 0.04662 0.12950 15 1PY -0.05005 -0.02064 0.06232 0.00314 0.19746 16 1PZ 0.00152 -0.01580 0.01314 -0.01737 0.02587 17 5 H 1S -0.02407 -0.03616 -0.29615 0.09450 -0.21963 18 6 H 1S -0.24213 -0.12569 -0.05328 -0.29040 0.11869 19 7 C 1S -0.15096 0.11625 0.09051 0.03376 -0.14243 20 1PX 0.02317 -0.02303 -0.01281 -0.00162 0.02591 21 1PY 0.13541 -0.04344 -0.03763 0.00832 0.07638 22 1PZ 0.09857 0.06553 0.00567 0.11890 0.03417 23 8 H 1S 0.16875 -0.05829 -0.06237 0.03516 0.11328 24 9 H 1S 0.14504 -0.12235 -0.08482 -0.04712 0.12089 25 10 C 1S -0.26980 -0.19505 -0.02533 -0.26198 -0.07346 26 1PX 0.05704 -0.00613 -0.00775 -0.04069 0.02912 27 1PY -0.04418 0.10258 0.03795 0.10850 -0.01979 28 1PZ -0.11176 -0.10372 -0.00227 -0.16603 -0.06030 29 11 H 1S 0.22002 0.14374 0.01634 0.16701 0.06554 30 12 H 1S 0.21271 0.20099 0.02308 0.30121 0.07311 31 13 C 1S 0.36253 -0.23789 -0.08832 -0.20804 0.00435 32 1PX -0.15562 0.09162 0.03974 0.14405 -0.07994 33 1PY 0.05459 -0.13605 -0.03528 -0.11311 -0.03853 34 1PZ -0.01262 0.05613 0.01432 0.09528 0.02414 35 14 H 1S -0.28508 0.19372 0.07017 0.14795 -0.01557 36 15 H 1S -0.32065 0.24505 0.08798 0.26227 -0.01379 37 16 C 1S -0.03413 0.15645 0.02135 -0.14545 0.33218 38 1PX 0.06544 -0.02754 -0.02185 -0.13104 0.08273 39 1PY 0.05048 0.11200 0.01995 0.00263 0.10831 40 1PZ 0.01546 0.02237 -0.01478 -0.05610 0.02404 41 17 H 1S 0.00422 -0.16294 -0.03807 0.05426 -0.25337 42 18 H 1S -0.01532 -0.13335 0.00275 0.16718 -0.26170 43 19 C 1S 0.04160 0.02960 -0.20589 -0.04706 -0.24999 44 1PX -0.04503 0.02902 -0.03775 -0.02313 0.02224 45 1PY 0.07791 0.01680 -0.07917 -0.00587 -0.11084 46 1PZ -0.00716 -0.03926 0.04731 0.04741 0.04140 47 20 H 1S -0.01526 -0.05683 0.18748 0.06815 0.17843 48 21 H 1S -0.08455 -0.00182 0.15868 0.00660 0.21932 49 22 C 1S 0.25257 0.09143 0.10852 -0.06876 -0.04941 50 1PX 0.16439 0.00035 0.08238 -0.01466 -0.06338 51 1PY -0.01910 0.00314 0.05837 -0.00858 0.04528 52 1PZ -0.01263 0.11365 -0.08360 -0.07689 -0.02681 53 23 H 1S -0.18580 -0.11854 -0.07726 0.08880 0.02815 54 24 H 1S -0.26844 -0.01279 -0.12837 0.01666 0.06629 55 25 C 1S -0.03061 -0.31397 0.35453 0.12923 -0.03907 56 1PX -0.06874 0.00636 -0.03956 0.01635 0.07593 57 1PY -0.01890 -0.09694 -0.02977 0.07942 0.02061 58 1PZ 0.02097 -0.20580 0.21304 0.09423 -0.03707 59 26 H 1S -0.01662 0.34078 -0.34764 -0.14823 0.08169 60 27 H 1S 0.04730 0.22938 -0.29450 -0.08917 0.00646 61 28 C 1S -0.03004 -0.22753 -0.29441 0.27373 0.18492 62 1PX -0.00231 0.03044 -0.00956 -0.04443 -0.08597 63 1PY 0.03306 0.17317 0.12023 -0.15657 -0.08042 64 1PZ -0.01666 0.02009 -0.06267 0.01310 0.09739 65 29 H 1S 0.04169 0.23791 0.27604 -0.24969 -0.11408 66 30 H 1S 0.02022 0.17114 0.23504 -0.22967 -0.22742 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.23265 2 1PX -0.28675 3 1PY 0.18069 4 1PZ 0.32608 5 2 C 1S -0.07516 6 1PX -0.09177 7 1PY -0.04211 8 1PZ 0.01356 9 3 C 1S 0.14577 10 1PX 0.15702 11 1PY -0.08776 12 1PZ -0.06293 13 4 C 1S -0.13880 14 1PX 0.20531 15 1PY 0.05122 16 1PZ -0.06664 17 5 H 1S 0.55151 18 6 H 1S 0.05607 19 7 C 1S -0.04196 20 1PX 0.00134 21 1PY 0.00975 22 1PZ 0.01645 23 8 H 1S 0.03086 24 9 H 1S 0.01784 25 10 C 1S -0.00463 26 1PX 0.01882 27 1PY -0.00070 28 1PZ -0.00649 29 11 H 1S 0.01542 30 12 H 1S -0.00488 31 13 C 1S -0.03158 32 1PX -0.02710 33 1PY -0.02397 34 1PZ 0.00398 35 14 H 1S 0.02071 36 15 H 1S 0.01426 37 16 C 1S 0.12172 38 1PX -0.00215 39 1PY 0.03826 40 1PZ 0.00700 41 17 H 1S -0.09301 42 18 H 1S -0.08157 43 19 C 1S -0.15236 44 1PX -0.04392 45 1PY -0.03067 46 1PZ 0.06489 47 20 H 1S 0.14986 48 21 H 1S 0.08530 49 22 C 1S 0.07706 50 1PX 0.04215 51 1PY 0.01162 52 1PZ -0.03623 53 23 H 1S -0.04489 54 24 H 1S -0.08827 55 25 C 1S 0.07259 56 1PX -0.07194 57 1PY -0.00427 58 1PZ 0.04801 59 26 H 1S -0.10413 60 27 H 1S -0.02135 61 28 C 1S -0.14408 62 1PX 0.17738 63 1PY -0.02942 64 1PZ -0.12511 65 29 H 1S -0.02205 66 30 H 1S 0.25361 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13357 2 1PX -0.02155 1.03941 3 1PY -0.05372 0.02595 1.01457 4 1PZ -0.05474 -0.04649 0.02497 0.99611 5 2 C 1S -0.00517 -0.07075 -0.04038 -0.00901 1.12885 6 1PX 0.09130 -0.40123 -0.16910 -0.10746 0.01619 7 1PY -0.07675 0.31951 0.11455 0.08844 -0.02441 8 1PZ 0.06027 -0.28412 -0.13971 -0.08211 -0.05094 9 3 C 1S -0.01781 0.02191 -0.00684 0.00322 0.29455 10 1PX -0.00218 -0.00564 -0.00884 -0.00502 -0.22704 11 1PY -0.00691 0.02456 -0.01763 0.00091 -0.44201 12 1PZ 0.00941 -0.01114 0.01304 -0.01367 -0.08700 13 4 C 1S 0.27107 -0.11527 0.46233 0.00129 -0.02569 14 1PX 0.11592 0.12377 0.23847 0.03345 0.01194 15 1PY -0.44691 0.11818 -0.63064 -0.03111 -0.00229 16 1PZ -0.15661 0.56262 0.10726 0.31960 0.03484 17 5 H 1S 0.56898 0.47230 -0.28380 -0.58565 0.00110 18 6 H 1S 0.01843 -0.03899 -0.01041 -0.02446 0.58236 19 7 C 1S 0.00456 0.00299 0.00601 0.00057 0.22828 20 1PX -0.00242 0.03917 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-0.00599 -0.01187 0.00961 -0.00055 60 27 H 1S 0.03145 -0.01151 -0.02006 0.03398 -0.00235 61 28 C 1S 0.23624 0.01888 -0.17998 0.38237 -0.00688 62 1PX -0.10801 0.14822 0.09483 -0.10363 0.01127 63 1PY 0.18394 0.02939 -0.03224 0.25263 0.00230 64 1PZ -0.45996 0.02094 0.34261 -0.54084 0.00245 65 29 H 1S -0.01082 0.02639 0.00610 0.00478 0.00314 66 30 H 1S 0.00594 -0.01833 -0.00581 -0.01386 -0.00188 6 7 8 9 10 6 1PX 0.95480 7 1PY 0.00061 0.97809 8 1PZ 0.00270 0.02267 1.06163 9 3 C 1S 0.14670 0.45673 0.10900 1.09138 10 1PX 0.03524 -0.35844 -0.03093 -0.00605 0.96139 11 1PY -0.39797 -0.30529 -0.33679 0.02520 0.00369 12 1PZ 0.22986 -0.44738 0.37090 -0.00145 0.01973 13 4 C 1S -0.01039 -0.00485 -0.00251 0.30292 0.47917 14 1PX -0.01651 0.01178 -0.00545 -0.46810 -0.56385 15 1PY -0.00877 -0.02249 0.01632 0.08476 0.10025 16 1PZ 0.02078 -0.03322 -0.02434 0.12873 0.27450 17 5 H 1S -0.00944 0.02028 -0.00534 0.03886 0.05029 18 6 H 1S 0.21601 -0.36285 -0.66192 -0.01769 0.01612 19 7 C 1S -0.35972 -0.13669 0.20886 -0.00349 0.00508 20 1PX -0.42000 -0.24924 0.32311 -0.00836 0.00649 21 1PY -0.27764 0.01409 0.11196 -0.01389 0.00534 22 1PZ 0.31457 0.09376 -0.05111 0.00587 -0.01524 23 8 H 1S -0.02415 0.02113 -0.02063 0.01558 -0.00164 24 9 H 1S 0.03088 -0.03194 0.02173 0.03034 -0.02866 25 10 C 1S -0.00206 -0.00206 -0.00905 -0.02513 0.01622 26 1PX 0.00697 0.01636 -0.00809 -0.00742 0.00301 27 1PY 0.00043 0.00159 0.01862 -0.00597 0.00339 28 1PZ -0.00710 -0.00566 0.00890 0.01969 -0.01411 29 11 H 1S -0.03984 -0.02210 0.03131 0.00917 -0.00672 30 12 H 1S -0.00499 0.00616 -0.00423 0.00155 -0.00072 31 13 C 1S 0.00446 -0.00888 -0.01529 -0.00404 -0.00043 32 1PX -0.01826 -0.01547 -0.01581 -0.00755 -0.00226 33 1PY -0.02204 -0.01245 0.00781 0.00360 0.01054 34 1PZ 0.01247 0.00055 0.00028 0.01096 -0.00008 35 14 H 1S -0.00317 0.00165 0.00457 0.03835 -0.02650 36 15 H 1S -0.00543 0.00780 -0.00332 -0.00010 0.00009 37 16 C 1S 0.00479 -0.01706 -0.00015 0.24587 -0.21256 38 1PX -0.00028 -0.01172 -0.01170 0.24009 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0.000000 0.000000 0.000000 0.000000 25 C 4.249954 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869342 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879450 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.239357 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873586 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859297 Mulliken charges: 1 1 C -0.183656 2 C -0.123370 3 C -0.003339 4 C -0.061497 5 H 0.124891 6 H 0.146254 7 C -0.277773 8 H 0.138949 9 H 0.139986 10 C -0.242551 11 H 0.121688 12 H 0.132556 13 C -0.244660 14 H 0.122614 15 H 0.132987 16 C -0.266720 17 H 0.140312 18 H 0.141376 19 C -0.250870 20 H 0.140663 21 H 0.136293 22 C -0.243135 23 H 0.121154 24 H 0.128835 25 C -0.249954 26 H 0.130658 27 H 0.120550 28 C -0.239357 29 H 0.126414 30 H 0.140703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058765 2 C 0.022884 3 C -0.003339 4 C -0.061497 7 C 0.001161 10 C 0.011694 13 C 0.010941 16 C 0.014969 19 C 0.026086 22 C 0.006853 25 C 0.001254 28 C 0.027760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1490 Y= 0.0423 Z= 0.9408 Tot= 0.9534 N-N= 4.165528967171D+02 E-N=-7.493215678716D+02 KE=-4.355706632497D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096776 -1.165223 2 O -1.060290 -1.128004 3 O -0.979947 -1.037338 4 O -0.960403 -1.028352 5 O -0.936030 -1.004574 6 O -0.879488 -0.942623 7 O -0.808135 -0.861926 8 O -0.787432 -0.841113 9 O -0.746783 -0.811143 10 O -0.729538 -0.785844 11 O -0.656259 -0.722226 12 O -0.619996 -0.666317 13 O -0.600923 -0.641297 14 O -0.580978 -0.629585 15 O -0.564359 -0.614929 16 O -0.551968 -0.579110 17 O -0.527368 -0.575235 18 O -0.526714 -0.568742 19 O -0.502932 -0.542382 20 O -0.491362 -0.522675 21 O -0.481916 -0.521015 22 O -0.467566 -0.497546 23 O -0.463379 -0.509502 24 O -0.460296 -0.502383 25 O -0.445008 -0.509672 26 O -0.433189 -0.482502 27 O -0.428840 -0.465091 28 O -0.417729 -0.473950 29 O -0.416592 -0.462663 30 O -0.404730 -0.449165 31 O -0.392969 -0.455805 32 O -0.329747 -0.412677 33 O -0.273569 -0.367926 34 V 0.006232 -0.332380 35 V 0.064690 -0.299457 36 V 0.150791 -0.218381 37 V 0.152221 -0.220562 38 V 0.154123 -0.223037 39 V 0.158270 -0.212556 40 V 0.159406 -0.228711 41 V 0.167694 -0.225253 42 V 0.174007 -0.229652 43 V 0.178792 -0.218929 44 V 0.184146 -0.246990 45 V 0.189279 -0.221036 46 V 0.204826 -0.246542 47 V 0.209605 -0.259318 48 V 0.211070 -0.262582 49 V 0.212298 -0.259887 50 V 0.213264 -0.252366 51 V 0.218269 -0.241084 52 V 0.223590 -0.252331 53 V 0.224924 -0.256947 54 V 0.226428 -0.245541 55 V 0.230233 -0.242797 56 V 0.231407 -0.254290 57 V 0.236834 -0.265449 58 V 0.238554 -0.271450 59 V 0.240597 -0.266730 60 V 0.241490 -0.271304 61 V 0.242007 -0.266865 62 V 0.243842 -0.267482 63 V 0.244527 -0.276818 64 V 0.245179 -0.262222 65 V 0.251028 -0.247079 66 V 0.252998 -0.244062 Total kinetic energy from orbitals=-4.355706632497D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C12H18|SJP115|19-Mar-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,1.2620012147,-0 .7082368417,-1.0748306395|C,-1.0446848448,-0.8034945132,-1.0052433679| C,-0.6182448706,0.4317783056,-0.4938743479|C,0.7243385063,0.59813581,- 0.830247546|H,1.8520971292,-0.9139393458,-1.9559689827|H,-0.7741359979 ,-1.1626588737,-1.9937615101|C,-2.1270576817,-1.5771307384,-0.31975126 33|H,-2.9679526949,-1.7435210635,-1.0252355837|H,-1.7484806684,-2.5877 357367,-0.0610054912|C,-2.6448476965,-0.874465507,0.9474943631|H,-3.60 8775268,-1.3165544482,1.2566462418|H,-1.9393724876,-1.0482646714,1.782 7934808|C,-2.8033597767,0.6359524408,0.7170981124|H,-3.2560858544,1.11 22861414,1.6049669185|H,-3.504538146,0.8111397457,-0.1214461102|C,-1.4 473709948,1.2912177907,0.4032396954|H,-1.6021310512,2.2825885575,-0.06 75165593|H,-0.892626411,1.4841914962,1.3445515562|C,1.7255956115,1.660 5820773,-0.5751841|H,2.1590602978,2.0729505602,-1.5040999988|H,1.27724 87813,2.5108534176,-0.0313421768|C,2.8418266523,0.9772346906,0.2787729 014|H,3.2505001027,1.7104989803,0.9949346433|H,3.6718641833,0.69442845 41,-0.3949344436|C,2.3839258529,-0.283234943,1.056731509|H,1.684403178 6,0.0333769394,1.8528131804|H,3.259066551,-0.7293373881,1.5587822185|C ,1.6717887176,-1.3814678243,0.1974094973|H,2.3566637711,-2.2227489844, -0.0053331017|H,0.8249278945,-1.799407528,0.7695139045||Version=EM64W- G09RevD.01|State=1-A|HF=0.0903657|RMSD=6.625e-009|RMSF=4.442e-006|Dipo le=-0.031972,-0.0324022,0.3723353|PG=C01 [X(C12H18)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 20:47:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2620012147,-0.7082368417,-1.0748306395 C,0,-1.0446848448,-0.8034945132,-1.0052433679 C,0,-0.6182448706,0.4317783056,-0.4938743479 C,0,0.7243385063,0.59813581,-0.830247546 H,0,1.8520971292,-0.9139393458,-1.9559689827 H,0,-0.7741359979,-1.1626588737,-1.9937615101 C,0,-2.1270576817,-1.5771307384,-0.3197512633 H,0,-2.9679526949,-1.7435210635,-1.0252355837 H,0,-1.7484806684,-2.5877357367,-0.0610054912 C,0,-2.6448476965,-0.874465507,0.9474943631 H,0,-3.608775268,-1.3165544482,1.2566462418 H,0,-1.9393724876,-1.0482646714,1.7827934808 C,0,-2.8033597767,0.6359524408,0.7170981124 H,0,-3.2560858544,1.1122861414,1.6049669185 H,0,-3.504538146,0.8111397457,-0.1214461102 C,0,-1.4473709948,1.2912177907,0.4032396954 H,0,-1.6021310512,2.2825885575,-0.0675165593 H,0,-0.892626411,1.4841914962,1.3445515562 C,0,1.7255956115,1.6605820773,-0.5751841 H,0,2.1590602978,2.0729505602,-1.5040999988 H,0,1.2772487813,2.5108534176,-0.0313421768 C,0,2.8418266523,0.9772346906,0.2787729014 H,0,3.2505001027,1.7104989803,0.9949346433 H,0,3.6718641833,0.6944284541,-0.3949344436 C,0,2.3839258529,-0.283234943,1.056731509 H,0,1.6844031786,0.0333769394,1.8528131804 H,0,3.259066551,-0.7293373881,1.5587822185 C,0,1.6717887176,-1.3814678243,0.1974094973 H,0,2.3566637711,-2.2227489844,-0.0053331017 H,0,0.8249278945,-1.799407528,0.7695139045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4966 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4966 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4936 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.482 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1102 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1098 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5388 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1071 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5361 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1046 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.107 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5384 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1083 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1095 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1049 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1044 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5627 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1034 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1058 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5504 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.106 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.1031 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5658 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1036 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1042 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.1659 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 111.565 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 117.2694 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.1697 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 120.523 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 115.2218 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0462 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 123.8274 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 127.6534 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 107.0736 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 115.4181 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 134.0025 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 109.5237 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.3177 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 112.6136 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.668 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.6884 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.7927 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9606 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.5882 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 111.1134 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3845 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.2099 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.4686 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.2276 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.547 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 111.0064 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3205 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9726 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.6548 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 111.5152 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 109.6995 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 109.3963 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 110.156 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.9806 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.9378 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 112.8244 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 111.248 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 105.2563 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.6137 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.0224 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 110.9486 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.185 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 108.3642 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 114.7554 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.7002 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 108.9037 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.6314 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.3747 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 108.8345 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 115.4155 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.8537 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.9473 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.0831 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 105.9953 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 110.8962 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 113.6239 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.6865 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 109.2663 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 106.4165 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 132.0873 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -66.0043 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -83.3461 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 78.5623 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -42.0882 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -162.2733 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 77.9134 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 103.9867 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) -16.1984 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -136.0117 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -42.1998 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) 145.1641 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 150.2889 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) -22.3472 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 121.4772 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -123.1865 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -0.8617 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -46.9808 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 68.3554 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) -169.3197 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -22.2476 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) -179.2978 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 150.0236 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) -7.0266 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) 1.3395 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -120.9744 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 123.2229 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) -169.806 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 67.8801 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -47.9226 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 81.9224 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -158.3101 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -38.0666 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -122.4514 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) -2.6839 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 117.5596 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 164.2028 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -79.1953 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 41.9111 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 41.9567 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 158.5586 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -80.335 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -73.7404 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 42.8615 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 163.9679 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 175.1849 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 58.5296 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -62.7131 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 53.0378 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -63.6174 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 175.1398 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -63.6385 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) 179.7062 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 58.4635 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 40.087 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 162.1379 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -81.458 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 162.3374 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -75.6118 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 40.7923 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -81.0924 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 40.9584 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 157.3625 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -145.602 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 98.5431 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -23.0418 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 92.5723 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -23.2826 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -144.8675 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -25.1612 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -141.0161 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 97.399 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -68.5171 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 175.6282 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 52.6358 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 54.1949 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -61.6598 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) 175.3477 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 170.0438 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 54.1891 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -68.8033 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -17.1405 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 103.1812 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -139.9467 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 104.2433 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -135.4351 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -18.5629 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -140.001 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -19.6794 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 97.1927 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 1.262001 -0.708237 -1.074831 2 6 0 -1.044685 -0.803495 -1.005243 3 6 0 -0.618245 0.431778 -0.493874 4 6 0 0.724339 0.598136 -0.830248 5 1 0 1.852097 -0.913939 -1.955969 6 1 0 -0.774136 -1.162659 -1.993762 7 6 0 -2.127058 -1.577131 -0.319751 8 1 0 -2.967953 -1.743521 -1.025236 9 1 0 -1.748481 -2.587736 -0.061005 10 6 0 -2.644848 -0.874466 0.947494 11 1 0 -3.608775 -1.316554 1.256646 12 1 0 -1.939372 -1.048265 1.782793 13 6 0 -2.803360 0.635952 0.717098 14 1 0 -3.256086 1.112286 1.604967 15 1 0 -3.504538 0.811140 -0.121446 16 6 0 -1.447371 1.291218 0.403240 17 1 0 -1.602131 2.282589 -0.067517 18 1 0 -0.892626 1.484191 1.344552 19 6 0 1.725596 1.660582 -0.575184 20 1 0 2.159060 2.072951 -1.504100 21 1 0 1.277249 2.510853 -0.031342 22 6 0 2.841827 0.977235 0.278773 23 1 0 3.250500 1.710499 0.994935 24 1 0 3.671864 0.694428 -0.394934 25 6 0 2.383926 -0.283235 1.056732 26 1 0 1.684403 0.033377 1.852813 27 1 0 3.259067 -0.729337 1.558782 28 6 0 1.671789 -1.381468 0.197409 29 1 0 2.356664 -2.222749 -0.005333 30 1 0 0.824928 -1.799408 0.769514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309701 0.000000 3 C 2.274307 1.403299 0.000000 4 C 1.433706 2.263766 1.394042 0.000000 5 H 1.080246 3.050807 3.170373 2.196693 0.000000 6 H 2.279646 1.085985 2.194583 2.588356 2.638255 7 C 3.579224 1.496644 2.518442 3.622548 4.353241 8 H 4.355087 2.140796 3.245828 4.376573 4.978690 9 H 3.690983 2.137857 3.253041 4.105648 4.399618 10 C 4.402374 2.525617 2.809081 4.084157 5.352959 11 H 5.434179 3.457446 3.881271 5.176586 6.348553 12 H 4.304698 2.938287 3.019788 4.078477 5.326503 13 C 4.641661 2.851562 2.506565 3.852319 5.587551 14 H 5.559562 3.920932 3.438958 4.694507 6.548235 15 H 5.092872 3.072299 2.934844 4.293154 5.919030 16 C 3.677392 2.556130 1.493620 2.591944 4.616825 17 H 4.261804 3.273223 2.138998 2.971801 5.071068 18 H 3.911850 3.283012 2.136040 2.851214 4.917110 19 C 2.464928 3.732436 2.647670 1.482014 2.924163 20 H 2.953640 4.334372 3.380448 2.165083 3.036433 21 H 3.384028 4.162302 2.851208 2.145332 3.970371 22 C 2.677481 4.463705 3.587005 2.420206 3.090336 23 H 3.753444 5.363720 4.338072 3.309099 4.189396 24 H 2.870047 4.986189 4.299280 2.981053 2.887079 25 C 2.445996 4.034573 3.453788 2.663031 3.123619 26 H 3.049510 4.039401 3.311775 2.905080 3.928403 27 H 3.305243 5.010190 4.538186 3.727532 3.790398 28 C 1.496583 3.026492 3.001664 2.423339 2.210912 29 H 2.153104 3.818806 4.016873 3.361898 2.402613 30 H 2.187074 2.763523 2.942293 2.884020 3.044238 6 7 8 9 10 6 H 0.000000 7 C 2.191916 0.000000 8 H 2.467443 1.110179 0.000000 9 H 2.591474 1.109771 1.769053 0.000000 10 C 3.497657 1.538752 2.179752 2.180789 0.000000 11 H 4.315555 2.179086 2.408306 2.610135 1.104615 12 H 3.953888 2.176148 3.070242 2.409565 1.107080 13 C 3.834255 2.535780 2.953762 3.479997 1.536089 14 H 4.928113 3.494597 3.893150 4.328799 2.180152 15 H 3.854418 2.764166 2.762436 3.826192 2.173239 16 C 3.495765 3.035146 3.682710 3.918223 2.533841 17 H 4.033079 3.903409 4.358010 4.872527 3.476276 18 H 4.261947 3.696677 4.510100 4.391887 2.964995 19 C 4.028860 5.038945 5.815485 5.511968 5.276911 20 H 4.394608 5.752963 6.409448 6.250872 6.146146 21 H 4.642624 5.327673 6.091737 5.928873 5.272698 22 C 4.776897 5.618970 6.546487 5.821974 5.829200 23 H 5.777979 6.438559 7.394626 6.676799 6.437346 24 H 5.076607 6.228413 7.101271 6.345412 6.645630 25 C 4.477974 4.890587 5.925338 4.861774 5.064588 26 H 4.719222 4.673436 5.751952 4.724153 4.515107 27 H 5.392129 5.766973 6.817733 5.581477 5.937250 28 C 3.291148 3.838877 4.811771 3.635946 4.410559 29 H 3.857401 4.540863 5.442555 4.121714 5.266960 30 H 3.255479 3.154382 4.196450 2.816675 3.595349 11 12 13 14 15 11 H 0.000000 12 H 1.770795 0.000000 13 C 2.179929 2.172273 0.000000 14 H 2.478908 2.536402 1.104611 0.000000 15 H 2.537141 3.087597 1.107022 1.770006 0.000000 16 C 3.492914 2.760147 1.538371 2.178902 2.176627 17 H 4.328263 3.825175 2.184029 2.627237 2.405665 18 H 3.902483 2.775080 2.182684 2.406672 3.069891 19 C 6.377653 5.131267 4.819885 5.465422 5.318057 20 H 7.237292 6.110876 5.623548 6.317672 5.964918 21 H 6.338864 5.128846 4.552668 5.018428 5.075690 22 C 6.915777 5.405977 5.672454 6.241920 6.361141 23 H 7.502080 5.930116 6.154759 6.562443 6.905483 24 H 7.731719 6.266215 6.570279 7.222929 7.182560 25 C 6.084421 4.450095 5.279033 5.835904 6.104078 26 H 5.495040 3.782407 4.668293 5.062994 5.606044 27 H 6.899519 5.213028 6.271002 6.770592 7.137407 28 C 5.386144 3.957897 4.936296 5.699471 5.630591 29 H 6.164434 4.799243 5.943057 6.724469 6.600883 30 H 4.486443 3.038471 4.370148 5.082383 5.133522 16 17 18 19 20 16 C 0.000000 17 H 1.108322 0.000000 18 H 1.109526 1.770528 0.000000 19 C 3.340877 3.423212 3.251397 0.000000 20 H 4.153962 4.031660 4.215951 1.104909 0.000000 21 H 3.016608 2.888640 2.766853 1.104419 1.771543 22 C 4.302475 4.644634 3.916507 1.562747 2.201227 23 H 4.753514 5.000412 4.164006 2.189315 2.750961 24 H 5.215344 5.517652 4.948142 2.180345 2.327906 25 C 4.193422 4.871964 3.733957 2.622017 3.487124 26 H 3.673069 4.421304 3.000712 2.923126 3.956517 27 H 5.250569 5.945401 4.709794 3.552050 4.294657 28 C 4.112757 4.920777 4.012999 3.139086 3.881440 29 H 5.194764 5.997832 5.110918 3.975329 4.553942 30 H 3.853500 4.822233 3.750024 3.819809 4.684484 21 22 23 24 25 21 H 0.000000 22 C 2.212705 0.000000 23 H 2.363796 1.103439 0.000000 24 H 3.027504 1.105813 1.772479 0.000000 25 C 3.196180 1.550379 2.174798 2.173004 0.000000 26 H 3.139061 2.169816 2.449766 3.072354 1.106038 27 H 4.117637 2.173684 2.504156 2.452452 1.103147 28 C 3.918948 2.634215 3.562111 2.942876 1.565787 29 H 4.855183 3.248999 4.155709 3.223580 2.211434 30 H 4.407302 3.466764 4.272430 3.959824 2.193570 26 27 28 29 30 26 H 0.000000 27 H 1.774191 0.000000 28 C 2.177684 2.190448 0.000000 29 H 2.999124 2.343302 1.103591 0.000000 30 H 2.295939 2.773630 1.104151 1.767999 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 1.209884 -0.991257 -0.891366 2 6 0 -1.085101 -0.749615 -0.988149 3 6 0 -0.510020 0.464354 -0.582181 4 6 0 0.860001 0.397794 -0.831103 5 1 0 1.814117 -1.381104 -1.697501 6 1 0 -0.812786 -1.257658 -1.908530 7 6 0 -2.309965 -1.275593 -0.307709 8 1 0 -3.122657 -1.403178 -1.053196 9 1 0 -2.102906 -2.291985 0.086839 10 6 0 -2.791564 -0.361990 0.832970 11 1 0 -3.827480 -0.623328 1.113598 12 1 0 -2.171148 -0.534231 1.733549 13 6 0 -2.708376 1.117780 0.429320 14 1 0 -3.136960 1.754931 1.223373 15 1 0 -3.324150 1.290394 -0.474297 16 6 0 -1.253353 1.532492 0.150919 17 1 0 -1.229736 2.473220 -0.434616 18 1 0 -0.733179 1.754613 1.105450 19 6 0 1.991853 1.330148 -0.616646 20 1 0 2.536780 1.564331 -1.548867 21 1 0 1.644048 2.293588 -0.203661 22 6 0 2.940350 0.601069 0.388826 23 1 0 3.410597 1.348339 1.050667 24 1 0 3.757480 0.125907 -0.185058 25 6 0 2.253486 -0.481011 1.261178 26 1 0 1.562918 0.023316 1.962670 27 1 0 3.020524 -0.984275 1.873804 28 6 0 1.437700 -1.560858 0.473704 29 1 0 1.999930 -2.508734 0.415902 30 1 0 0.505237 -1.784021 1.021300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7334958 0.6665358 0.5961315 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.286350143512 -1.873204455074 -1.684437942090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.050544219712 -1.416567273863 -1.867331711960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963798743300 0.877501159134 -1.100163176249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.625167141877 0.751720952882 -1.570557222649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.428183508086 -2.609908834739 -3.207812897041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.535943338521 -2.376630082181 -3.606598821333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.365200893868 -2.410521879264 -0.581484965874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -5.900966710248 -2.651621488553 -1.990252393331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.973916757712 -4.331223014328 0.164102175591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -5.275290810306 -0.684061108619 1.574084851502 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -7.232889889561 -1.177919885774 2.104395526804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.102874229936 -1.009551178568 3.275932565535 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -5.118088594464 2.112298001347 0.811297940466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -5.927996135759 3.316338035781 2.311840597901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -6.281732923683 2.438491121875 -0.896291927807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.368493886088 2.895991099185 0.285195399600 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -2.323864139531 4.673709134144 -0.821305717526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -1.385507863807 3.315737163612 2.088998461012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.764056535566 2.513616158151 -1.165291743015 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.793820148795 2.956156933853 -2.926934945088 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 3.106800315863 4.334253031813 -0.384864136883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.556455990950 1.135855263231 0.734775348564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.445095133502 2.547991125296 1.985472481253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 7.100607605710 0.237929181059 -0.349708723028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.258470553365 -0.908979684570 2.383280211481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 2.953487032233 0.044061317827 3.708908284621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 5.707963176587 -1.860009858769 3.540976790551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 2.716859385039 -2.949593532865 0.895170388587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 3.779319542155 -4.740819816930 0.785941492239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 0.954759910403 -3.371311083473 1.929976916350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5528967171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_TS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.903656801155E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.19D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.39D-05 Max=7.51D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.03 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09678 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46030 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32975 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23683 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09678 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.30414 -0.17937 0.16212 -0.14595 -0.12274 2 1PX -0.02602 -0.04137 -0.09917 -0.00624 -0.02328 3 1PY 0.09178 -0.03801 0.07812 0.08129 0.09531 4 1PZ 0.06979 -0.05616 -0.03427 -0.06781 -0.10104 5 2 C 1S 0.27680 0.19768 0.25836 -0.20611 0.15637 6 1PX 0.04003 -0.08246 0.12812 0.07654 -0.08055 7 1PY 0.07070 0.02885 0.08909 0.09650 -0.05878 8 1PZ 0.04776 0.05765 -0.01758 -0.01898 0.00992 9 3 C 1S 0.36349 0.14843 0.34917 0.16527 -0.04460 10 1PX 0.04514 -0.13660 0.09931 0.02351 0.04488 11 1PY -0.06001 0.00329 -0.10944 0.16703 -0.07656 12 1PZ -0.00100 0.03092 -0.07524 0.05574 -0.05689 13 4 C 1S 0.37938 -0.15804 0.26373 0.15770 0.12730 14 1PX -0.02868 -0.11355 -0.18334 0.00607 0.09159 15 1PY -0.06338 0.02075 -0.09179 0.13996 0.09665 16 1PZ 0.04880 -0.02197 -0.01796 0.01876 -0.01754 17 5 H 1S 0.09997 -0.06972 0.04674 -0.05964 -0.04354 18 6 H 1S 0.10612 0.05256 0.12558 -0.10255 0.07123 19 7 C 1S 0.18349 0.29852 -0.09040 -0.35216 0.30881 20 1PX 0.03714 0.00804 0.08242 -0.02123 0.00596 21 1PY 0.05039 0.07415 -0.01924 0.01030 -0.01096 22 1PZ 0.00631 0.03109 -0.07294 0.00663 -0.00703 23 8 H 1S 0.06808 0.11995 -0.04531 -0.15354 0.13991 24 9 H 1S 0.06907 0.10938 -0.03703 -0.16612 0.14249 25 10 C 1S 0.17325 0.34088 -0.27873 -0.14039 0.10971 26 1PX 0.03247 0.03575 0.01543 -0.00827 0.00618 27 1PY 0.01643 0.03456 -0.04089 0.11810 -0.11572 28 1PZ -0.03935 -0.06273 0.00893 0.04752 -0.04417 29 11 H 1S 0.06022 0.13042 -0.12889 -0.06838 0.05571 30 12 H 1S 0.07512 0.13960 -0.11470 -0.05480 0.03980 31 13 C 1S 0.17302 0.33459 -0.26450 0.18694 -0.19519 32 1PX 0.04347 0.04855 0.01879 0.08144 -0.06080 33 1PY -0.03398 -0.06214 0.04303 0.08861 -0.07698 34 1PZ -0.00956 -0.00536 -0.02683 -0.01333 0.00651 35 14 H 1S 0.06091 0.12682 -0.12177 0.09089 -0.09727 36 15 H 1S 0.07135 0.13945 -0.11037 0.07267 -0.07775 37 16 C 1S 0.21098 0.26228 -0.04048 0.37541 -0.27362 38 1PX 0.00972 -0.06684 0.10799 0.00831 0.04043 39 1PY -0.06555 -0.06001 -0.03347 0.00795 -0.01114 40 1PZ -0.02173 -0.00095 -0.05911 -0.00874 -0.01331 41 17 H 1S 0.07829 0.09443 -0.01553 0.17680 -0.12283 42 18 H 1S 0.08822 0.09632 -0.02316 0.16905 -0.11881 43 19 C 1S 0.23465 -0.22487 -0.14109 0.28473 0.37256 44 1PX -0.03553 -0.00937 -0.09865 -0.02710 0.02222 45 1PY -0.07633 0.06265 -0.00045 0.00473 -0.00482 46 1PZ 0.02503 -0.02899 -0.06073 0.00247 0.00397 47 20 H 1S 0.08394 -0.08715 -0.06229 0.12155 0.17250 48 21 H 1S 0.09035 -0.07844 -0.05920 0.14101 0.16105 49 22 C 1S 0.21690 -0.25330 -0.33129 0.10208 0.19585 50 1PX -0.06267 0.05249 0.01340 -0.01823 -0.01422 51 1PY -0.02471 0.02298 0.01910 0.07841 0.10592 52 1PZ -0.01589 0.01190 -0.02659 -0.06188 -0.09025 53 23 H 1S 0.07708 -0.09624 -0.15137 0.05121 0.09566 54 24 H 1S 0.08938 -0.10714 -0.14346 0.03768 0.08317 55 25 C 1S 0.22597 -0.24015 -0.28926 -0.15636 -0.20083 56 1PX -0.02442 0.00453 -0.04301 0.04066 0.06525 57 1PY 0.00659 -0.01370 -0.04046 0.08408 0.12088 58 1PZ -0.06429 0.05770 0.02022 0.00568 -0.00675 59 26 H 1S 0.09738 -0.09702 -0.12080 -0.06020 -0.08634 60 27 H 1S 0.07985 -0.09223 -0.13396 -0.07558 -0.09934 61 28 C 1S 0.24957 -0.20411 -0.07592 -0.29621 -0.37111 62 1PX -0.00062 -0.03046 -0.06990 -0.00397 -0.01679 63 1PY 0.07649 -0.05906 -0.01769 -0.00458 -0.00349 64 1PZ -0.03820 0.01397 -0.07234 0.00419 -0.01559 65 29 H 1S 0.08614 -0.07813 -0.04349 -0.13451 -0.17212 66 30 H 1S 0.10511 -0.06734 -0.01975 -0.13554 -0.16120 6 7 8 9 10 O O O O O Eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S 0.32586 0.00718 0.23506 0.31712 0.06757 2 1PX 0.04172 0.07992 0.03234 0.07002 0.00545 3 1PY 0.04409 -0.12273 -0.07121 0.02442 0.19540 4 1PZ 0.00950 0.07883 -0.05566 -0.07175 -0.09741 5 2 C 1S -0.27050 -0.03575 0.26860 -0.23148 -0.07502 6 1PX 0.04693 -0.16761 -0.01905 -0.01988 -0.09170 7 1PY -0.04310 -0.12943 -0.08272 -0.03984 -0.15556 8 1PZ -0.01382 0.03650 -0.07970 0.04932 -0.04238 9 3 C 1S -0.21016 -0.11965 -0.18802 -0.03422 -0.18298 10 1PX 0.14234 -0.09974 -0.14597 0.02464 0.13962 11 1PY 0.00672 0.16630 -0.15347 0.13903 0.05148 12 1PZ -0.01211 0.10478 -0.06056 0.09582 -0.01818 13 4 C 1S 0.22138 -0.09839 -0.17405 0.02636 0.24647 14 1PX 0.14571 0.14940 0.11621 0.00813 0.11635 15 1PY -0.07025 0.12902 -0.16244 -0.19350 -0.03371 16 1PZ -0.02449 0.02259 -0.06606 -0.00392 -0.03065 17 5 H 1S 0.15317 0.02243 0.16164 0.20107 0.03262 18 6 H 1S -0.09762 -0.02176 0.18939 -0.11746 0.01455 19 7 C 1S -0.09797 0.27352 -0.03029 0.12192 0.19520 20 1PX -0.10603 0.01657 0.12879 -0.10067 -0.03948 21 1PY 0.01476 -0.09429 -0.00239 -0.06672 -0.11991 22 1PZ 0.10941 -0.07164 -0.17612 0.09522 -0.10805 23 8 H 1S -0.04114 0.14759 0.00085 0.06441 0.15817 24 9 H 1S -0.03927 0.15977 -0.03515 0.09863 0.12524 25 10 C 1S 0.27604 -0.21002 -0.27018 0.06989 -0.19510 26 1PX -0.05980 0.06363 0.01706 0.01932 -0.01394 27 1PY 0.05721 -0.11744 0.15159 -0.15535 0.01063 28 1PZ 0.05089 -0.08532 -0.06368 0.01129 -0.10590 29 11 H 1S 0.15555 -0.12589 -0.16203 0.04479 -0.09896 30 12 H 1S 0.12280 -0.10080 -0.16084 0.05845 -0.14586 31 13 C 1S 0.19330 -0.15407 0.28561 -0.21278 0.15318 32 1PX -0.09910 0.13301 -0.02550 0.12229 -0.04096 33 1PY -0.06640 0.09793 0.13747 -0.00683 0.14333 34 1PZ 0.06252 -0.06343 -0.04133 0.00092 -0.04029 35 14 H 1S 0.11256 -0.09320 0.16390 -0.12729 0.11264 36 15 H 1S 0.08273 -0.07151 0.16869 -0.13693 0.11836 37 16 C 1S -0.17261 0.28473 -0.02212 0.23040 0.01880 38 1PX -0.08092 0.05813 -0.20953 0.11112 -0.09538 39 1PY 0.02770 0.08144 0.04044 0.06784 0.11614 40 1PZ 0.05774 0.00092 0.04188 0.01770 0.04655 41 17 H 1S -0.08039 0.16793 -0.00527 0.13206 0.05206 42 18 H 1S -0.06659 0.15212 -0.04266 0.14808 0.02102 43 19 C 1S 0.14418 0.24739 -0.02105 -0.27366 -0.04460 44 1PX -0.08015 -0.01809 0.16091 0.05927 -0.18696 45 1PY -0.03687 0.07411 -0.02526 -0.14033 -0.10111 46 1PZ -0.08236 -0.04986 0.02517 0.06610 -0.06737 47 20 H 1S 0.07574 0.13823 0.02194 -0.15715 -0.05579 48 21 H 1S 0.04082 0.14483 -0.04759 -0.18786 -0.05362 49 22 C 1S -0.25160 -0.17018 0.20069 0.22264 -0.20838 50 1PX -0.04740 -0.05617 0.08135 0.10688 -0.13050 51 1PY 0.04845 0.07603 0.04384 -0.05591 -0.13278 52 1PZ -0.12280 -0.11866 -0.06099 0.03521 0.09472 53 23 H 1S -0.14878 -0.10256 0.10748 0.11885 -0.14969 54 24 H 1S -0.10819 -0.08278 0.13464 0.15235 -0.14905 55 25 C 1S -0.29779 -0.15775 -0.19103 -0.10569 0.27515 56 1PX -0.08247 -0.09867 0.05933 0.10637 -0.00796 57 1PY -0.07076 -0.11622 0.05513 0.12298 0.03348 58 1PZ -0.05524 -0.04024 -0.08973 -0.09337 0.11838 59 26 H 1S -0.14428 -0.07870 -0.12900 -0.08957 0.18028 60 27 H 1S -0.16688 -0.09351 -0.10694 -0.06925 0.15311 61 28 C 1S 0.11802 0.26870 -0.02000 -0.14872 -0.24011 62 1PX -0.05360 -0.02209 -0.02441 0.00198 0.06548 63 1PY -0.01720 -0.08852 -0.02782 0.05850 0.17203 64 1PZ -0.13693 -0.01553 -0.15603 -0.20026 0.05177 65 29 H 1S 0.05041 0.15907 0.00230 -0.09031 -0.17984 66 30 H 1S 0.03912 0.13848 -0.03951 -0.13299 -0.14833 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 1 1 C 1S -0.17495 -0.11161 -0.05286 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0.32608 5 2 C 1S -0.07516 6 1PX -0.09177 7 1PY -0.04211 8 1PZ 0.01356 9 3 C 1S 0.14577 10 1PX 0.15702 11 1PY -0.08776 12 1PZ -0.06293 13 4 C 1S -0.13880 14 1PX 0.20531 15 1PY 0.05122 16 1PZ -0.06664 17 5 H 1S 0.55151 18 6 H 1S 0.05607 19 7 C 1S -0.04196 20 1PX 0.00134 21 1PY 0.00975 22 1PZ 0.01645 23 8 H 1S 0.03086 24 9 H 1S 0.01784 25 10 C 1S -0.00463 26 1PX 0.01882 27 1PY -0.00070 28 1PZ -0.00649 29 11 H 1S 0.01542 30 12 H 1S -0.00488 31 13 C 1S -0.03158 32 1PX -0.02710 33 1PY -0.02397 34 1PZ 0.00398 35 14 H 1S 0.02071 36 15 H 1S 0.01426 37 16 C 1S 0.12172 38 1PX -0.00215 39 1PY 0.03826 40 1PZ 0.00700 41 17 H 1S -0.09301 42 18 H 1S -0.08157 43 19 C 1S -0.15236 44 1PX -0.04392 45 1PY -0.03067 46 1PZ 0.06489 47 20 H 1S 0.14986 48 21 H 1S 0.08530 49 22 C 1S 0.07706 50 1PX 0.04215 51 1PY 0.01162 52 1PZ -0.03623 53 23 H 1S -0.04489 54 24 H 1S -0.08827 55 25 C 1S 0.07259 56 1PX -0.07194 57 1PY -0.00427 58 1PZ 0.04801 59 26 H 1S -0.10413 60 27 H 1S -0.02135 61 28 C 1S -0.14408 62 1PX 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0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08655 62 1PX 0.00000 1.09764 63 1PY 0.00000 0.00000 1.04507 64 1PZ 0.00000 0.00000 0.00000 1.01010 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87359 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85930 Gross orbital populations: 1 1 1 C 1S 1.13357 2 1PX 1.03941 3 1PY 1.01457 4 1PZ 0.99611 5 2 C 1S 1.12885 6 1PX 0.95480 7 1PY 0.97809 8 1PZ 1.06163 9 3 C 1S 1.09138 10 1PX 0.96139 11 1PY 0.95679 12 1PZ 0.99378 13 4 C 1S 1.09570 14 1PX 0.94970 15 1PY 0.97653 16 1PZ 1.03957 17 5 H 1S 0.87511 18 6 H 1S 0.85375 19 7 C 1S 1.08423 20 1PX 1.05748 21 1PY 1.07309 22 1PZ 1.06298 23 8 H 1S 0.86105 24 9 H 1S 0.86001 25 10 C 1S 1.08597 26 1PX 1.11753 27 1PY 0.98754 28 1PZ 1.05151 29 11 H 1S 0.87831 30 12 H 1S 0.86744 31 13 C 1S 1.08600 32 1PX 1.01624 33 1PY 1.01251 34 1PZ 1.12991 35 14 H 1S 0.87739 36 15 H 1S 0.86701 37 16 C 1S 1.08138 38 1PX 1.01039 39 1PY 1.06138 40 1PZ 1.11357 41 17 H 1S 0.85969 42 18 H 1S 0.85862 43 19 C 1S 1.08260 44 1PX 1.03150 45 1PY 1.05710 46 1PZ 1.07967 47 20 H 1S 0.85934 48 21 H 1S 0.86371 49 22 C 1S 1.09381 50 1PX 1.04755 51 1PY 1.04922 52 1PZ 1.05255 53 23 H 1S 0.87885 54 24 H 1S 0.87116 55 25 C 1S 1.09497 56 1PX 1.08411 57 1PY 1.02493 58 1PZ 1.04594 59 26 H 1S 0.86934 60 27 H 1S 0.87945 61 28 C 1S 1.08655 62 1PX 1.09764 63 1PY 1.04507 64 1PZ 1.01010 65 29 H 1S 0.87359 66 30 H 1S 0.85930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183656 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061497 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875109 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.277773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861051 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860014 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.242551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867444 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.244660 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877386 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867013 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266720 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858624 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.250870 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859337 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863707 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.243135 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878846 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871165 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.249954 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869342 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879450 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.239357 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.873586 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859297 Mulliken charges: 1 1 C -0.183656 2 C -0.123370 3 C -0.003339 4 C -0.061497 5 H 0.124891 6 H 0.146254 7 C -0.277773 8 H 0.138949 9 H 0.139986 10 C -0.242551 11 H 0.121688 12 H 0.132556 13 C -0.244660 14 H 0.122614 15 H 0.132987 16 C -0.266720 17 H 0.140312 18 H 0.141376 19 C -0.250870 20 H 0.140663 21 H 0.136293 22 C -0.243135 23 H 0.121154 24 H 0.128835 25 C -0.249954 26 H 0.130658 27 H 0.120550 28 C -0.239357 29 H 0.126414 30 H 0.140703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058765 2 C 0.022884 3 C -0.003339 4 C -0.061497 7 C 0.001161 10 C 0.011694 13 C 0.010941 16 C 0.014969 19 C 0.026086 22 C 0.006853 25 C 0.001254 28 C 0.027760 APT charges: 1 1 C -0.085922 2 C 0.033422 3 C 0.037538 4 C -0.173510 5 H 0.121089 6 H 0.091206 7 C -0.348340 8 H 0.132783 9 H 0.134281 10 C -0.215358 11 H 0.115783 12 H 0.111864 13 C -0.218066 14 H 0.115251 15 H 0.125264 16 C -0.288434 17 H 0.134659 18 H 0.122114 19 C -0.232572 20 H 0.144224 21 H 0.119091 22 C -0.215161 23 H 0.115747 24 H 0.119309 25 C -0.233793 26 H 0.097815 27 H 0.113462 28 C -0.198796 29 H 0.117348 30 H 0.107510 Sum of APT charges = -0.00019 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035167 2 C 0.124628 3 C 0.037538 4 C -0.173510 7 C -0.081276 10 C 0.012290 13 C 0.022449 16 C -0.031661 19 C 0.030743 22 C 0.019895 25 C -0.022515 28 C 0.026062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1490 Y= 0.0423 Z= 0.9408 Tot= 0.9534 N-N= 4.165528967171D+02 E-N=-7.493215678739D+02 KE=-4.355706632480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096776 -1.165223 2 O -1.060290 -1.128004 3 O -0.979947 -1.037338 4 O -0.960403 -1.028352 5 O -0.936030 -1.004574 6 O -0.879488 -0.942623 7 O -0.808135 -0.861926 8 O -0.787432 -0.841113 9 O -0.746783 -0.811143 10 O -0.729538 -0.785844 11 O -0.656259 -0.722226 12 O -0.619996 -0.666317 13 O -0.600923 -0.641297 14 O -0.580978 -0.629585 15 O -0.564359 -0.614929 16 O -0.551968 -0.579110 17 O -0.527368 -0.575235 18 O -0.526714 -0.568742 19 O -0.502932 -0.542382 20 O -0.491362 -0.522675 21 O -0.481916 -0.521015 22 O -0.467566 -0.497546 23 O -0.463379 -0.509502 24 O -0.460296 -0.502383 25 O -0.445008 -0.509672 26 O -0.433189 -0.482502 27 O -0.428840 -0.465091 28 O -0.417729 -0.473950 29 O -0.416592 -0.462663 30 O -0.404730 -0.449165 31 O -0.392969 -0.455805 32 O -0.329747 -0.412677 33 O -0.273569 -0.367926 34 V 0.006232 -0.332380 35 V 0.064690 -0.299457 36 V 0.150791 -0.218381 37 V 0.152221 -0.220562 38 V 0.154123 -0.223037 39 V 0.158270 -0.212556 40 V 0.159406 -0.228711 41 V 0.167694 -0.225253 42 V 0.174007 -0.229652 43 V 0.178792 -0.218929 44 V 0.184146 -0.246990 45 V 0.189279 -0.221036 46 V 0.204826 -0.246542 47 V 0.209605 -0.259318 48 V 0.211070 -0.262582 49 V 0.212298 -0.259887 50 V 0.213264 -0.252366 51 V 0.218269 -0.241084 52 V 0.223590 -0.252331 53 V 0.224924 -0.256947 54 V 0.226428 -0.245541 55 V 0.230233 -0.242797 56 V 0.231407 -0.254290 57 V 0.236834 -0.265449 58 V 0.238554 -0.271450 59 V 0.240597 -0.266730 60 V 0.241490 -0.271304 61 V 0.242007 -0.266865 62 V 0.243842 -0.267482 63 V 0.244527 -0.276818 64 V 0.245179 -0.262222 65 V 0.251028 -0.247079 66 V 0.252998 -0.244062 Total kinetic energy from orbitals=-4.355706632480D+01 Exact polarizability: 136.540 -4.047 94.243 2.575 1.507 66.303 Approx polarizability: 90.911 -0.470 70.983 -1.462 3.974 47.567 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 --- -494.9050 -1.8415 -1.6038 -0.5299 0.1692 0.9670 Low frequencies --- 1.9243 53.2424 84.1955 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3888644 8.3954631 9.3950449 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 -- -494.9050 53.2423 84.1955 Red. masses -- 3.0775 2.7973 2.3673 Frc consts -- 0.4441 0.0047 0.0099 IR Inten -- 5.9017 0.1348 0.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.08 -0.02 0.00 -0.02 -0.04 0.02 0.01 -0.10 2 6 -0.17 0.08 0.01 0.00 0.01 -0.06 0.01 -0.02 0.06 3 6 -0.05 -0.10 0.01 0.01 0.00 -0.08 0.02 -0.01 0.03 4 6 0.04 -0.08 -0.05 0.02 -0.01 -0.08 0.01 0.01 -0.03 5 1 0.62 0.22 0.14 0.02 -0.05 -0.01 -0.01 0.06 -0.15 6 1 0.25 -0.31 0.34 -0.01 0.00 -0.06 -0.04 -0.02 0.05 7 6 -0.12 0.03 -0.02 0.02 0.02 -0.02 0.07 -0.04 0.15 8 1 -0.15 0.01 0.02 -0.04 0.13 0.02 0.08 -0.25 0.18 9 1 -0.05 0.03 -0.04 -0.01 -0.03 -0.12 0.19 0.05 0.31 10 6 -0.04 0.01 0.02 0.17 -0.04 0.09 -0.04 0.07 0.02 11 1 -0.04 0.04 0.05 0.21 -0.07 0.22 -0.07 0.10 -0.05 12 1 -0.01 -0.01 -0.01 0.30 -0.07 -0.01 -0.13 0.16 0.10 13 6 0.00 0.01 0.02 0.09 -0.03 0.13 0.00 0.04 -0.10 14 1 0.01 0.03 0.01 0.19 -0.07 0.22 -0.09 0.11 -0.21 15 1 0.01 0.02 0.01 -0.04 0.00 0.23 0.10 -0.04 -0.19 16 6 0.02 -0.03 0.02 0.04 0.01 -0.06 0.03 0.00 0.02 17 1 0.05 -0.06 -0.01 -0.06 -0.02 -0.12 0.11 0.02 0.06 18 1 0.02 -0.03 0.01 0.14 0.09 -0.13 -0.03 -0.06 0.07 19 6 -0.01 0.00 -0.04 0.02 -0.02 -0.05 0.00 0.01 0.01 20 1 0.02 0.03 0.00 0.11 -0.11 -0.01 0.05 -0.02 0.04 21 1 -0.07 -0.02 -0.03 0.01 0.02 -0.15 -0.02 0.03 -0.04 22 6 -0.01 0.02 0.00 -0.10 0.02 0.10 -0.07 0.03 0.09 23 1 -0.04 0.03 0.01 -0.19 0.05 0.13 -0.18 0.03 0.16 24 1 0.00 0.03 0.01 -0.03 0.01 0.22 0.01 0.09 0.16 25 6 0.00 0.00 0.00 -0.20 0.05 0.05 -0.10 -0.03 -0.02 26 1 0.00 -0.02 0.01 -0.31 0.07 -0.07 -0.23 -0.09 -0.10 27 1 0.01 -0.01 -0.01 -0.28 0.09 0.18 -0.15 0.01 0.08 28 6 -0.01 -0.02 -0.01 -0.07 0.00 -0.02 0.07 -0.07 -0.14 29 1 -0.06 -0.05 0.06 0.00 0.04 0.02 0.22 0.02 -0.22 30 1 -0.07 0.07 -0.10 -0.09 -0.06 -0.09 0.10 -0.27 -0.18 4 5 6 A A A Frequencies -- 99.6917 160.3952 189.2763 Red. masses -- 2.4163 2.1885 1.6729 Frc consts -- 0.0141 0.0332 0.0353 IR Inten -- 0.1229 1.6974 0.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.02 -0.05 0.02 0.03 0.03 0.00 2 6 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 0.01 0.02 3 6 0.03 -0.01 0.05 0.00 -0.03 0.04 0.00 0.01 0.02 4 6 0.02 -0.02 -0.04 -0.02 -0.04 0.06 0.01 0.02 0.02 5 1 -0.08 -0.11 0.00 -0.13 -0.03 -0.08 0.04 0.06 -0.01 6 1 -0.02 0.08 -0.05 0.01 -0.04 0.03 0.04 -0.02 0.04 7 6 -0.02 0.00 -0.06 -0.11 0.06 -0.08 0.00 0.00 0.00 8 1 0.02 -0.01 -0.10 -0.09 0.28 -0.15 0.00 0.01 -0.01 9 1 -0.02 0.00 -0.06 -0.31 -0.01 -0.18 -0.01 -0.01 -0.01 10 6 -0.10 -0.02 -0.07 -0.03 0.02 -0.02 0.00 -0.01 0.01 11 1 -0.15 0.03 -0.22 -0.03 0.04 0.01 0.00 -0.03 0.02 12 1 -0.22 -0.11 0.00 0.00 -0.04 -0.06 0.01 0.00 0.00 13 6 0.04 0.00 0.03 0.00 0.04 0.05 -0.03 -0.01 0.00 14 1 0.00 -0.03 0.02 0.09 0.01 0.13 -0.03 -0.01 0.00 15 1 0.15 0.10 -0.03 -0.08 0.12 0.12 -0.03 -0.03 0.00 16 6 0.09 -0.08 0.20 -0.02 0.02 -0.05 -0.03 0.01 -0.01 17 1 0.22 0.04 0.40 -0.05 -0.04 -0.15 -0.06 -0.01 -0.05 18 1 0.06 -0.33 0.28 0.01 0.13 -0.09 -0.04 0.06 -0.02 19 6 0.04 -0.03 -0.13 -0.02 -0.02 -0.01 0.02 0.01 0.05 20 1 0.06 -0.16 -0.15 -0.04 -0.10 -0.04 -0.04 0.15 0.06 21 1 0.08 0.03 -0.24 -0.02 0.01 -0.09 0.03 -0.05 0.21 22 6 -0.01 0.03 -0.03 -0.01 0.07 0.03 0.07 -0.13 -0.09 23 1 -0.03 0.08 -0.07 -0.11 0.12 0.05 0.36 -0.21 -0.21 24 1 0.01 -0.02 0.04 0.06 0.14 0.08 -0.14 -0.35 -0.21 25 6 -0.07 0.11 0.01 0.04 0.02 0.01 -0.11 0.08 0.02 26 1 -0.13 0.18 -0.09 -0.07 -0.03 -0.06 -0.25 0.24 -0.23 27 1 -0.12 0.17 0.12 0.04 0.12 0.08 -0.26 0.18 0.29 28 6 0.00 0.04 0.04 0.21 -0.07 -0.03 0.05 -0.01 -0.01 29 1 0.05 0.07 0.08 0.42 0.05 -0.15 0.19 0.08 -0.04 30 1 0.01 0.00 0.04 0.30 -0.33 0.02 0.07 -0.16 -0.05 7 8 9 A A A Frequencies -- 215.7908 250.6893 318.0745 Red. masses -- 2.4122 1.6551 2.8380 Frc consts -- 0.0662 0.0613 0.1692 IR Inten -- 1.2098 0.6044 0.6558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.01 0.01 0.00 0.05 -0.08 2 6 0.00 -0.09 -0.03 -0.02 0.01 -0.01 0.14 -0.14 0.21 3 6 0.01 -0.08 -0.06 -0.01 0.00 0.03 0.07 -0.06 0.10 4 6 0.00 -0.05 -0.05 -0.01 -0.01 0.02 0.05 0.07 -0.05 5 1 -0.06 -0.12 -0.02 -0.03 -0.01 0.00 -0.10 -0.04 -0.10 6 1 -0.05 -0.09 -0.05 -0.03 0.03 -0.02 0.15 -0.21 0.24 7 6 -0.02 0.00 0.00 -0.05 0.04 -0.03 -0.07 0.02 -0.01 8 1 -0.03 0.03 0.00 -0.10 0.23 -0.01 0.03 0.41 -0.20 9 1 -0.09 0.00 0.03 -0.17 -0.03 -0.16 -0.46 -0.11 -0.16 10 6 0.02 0.05 -0.02 0.13 0.01 0.07 -0.04 -0.01 0.02 11 1 0.00 0.12 -0.04 0.23 -0.05 0.35 -0.04 0.02 0.02 12 1 -0.01 0.01 -0.01 0.38 0.13 -0.08 -0.03 -0.03 0.01 13 6 0.11 0.06 0.01 -0.03 -0.03 -0.14 0.00 -0.02 -0.02 14 1 0.16 0.07 0.02 -0.25 0.06 -0.33 0.00 0.01 -0.04 15 1 0.12 0.12 0.01 0.13 -0.25 -0.29 0.00 -0.04 -0.03 16 6 0.13 -0.05 0.01 0.00 -0.02 0.08 0.00 -0.03 -0.03 17 1 0.22 -0.01 0.08 0.12 0.05 0.20 -0.01 -0.10 -0.14 18 1 0.17 -0.17 0.02 -0.09 -0.18 0.16 -0.03 0.10 -0.04 19 6 -0.16 0.10 0.14 -0.02 0.00 0.00 0.06 0.06 -0.01 20 1 -0.21 0.45 0.21 -0.03 -0.01 -0.01 0.09 0.07 0.02 21 1 -0.36 -0.08 0.39 -0.02 0.00 -0.01 0.06 0.06 0.01 22 6 -0.05 0.04 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 23 1 0.07 -0.01 -0.06 -0.01 0.01 -0.01 -0.01 -0.03 0.05 24 1 -0.15 0.02 -0.16 -0.01 0.01 -0.01 0.02 0.01 0.02 25 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.04 -0.01 -0.05 26 1 0.02 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 27 1 0.03 0.04 -0.03 0.01 0.02 0.01 -0.05 -0.08 -0.09 28 6 0.00 0.01 0.02 0.01 -0.01 0.01 -0.12 0.06 -0.06 29 1 -0.01 0.01 0.06 0.04 0.01 -0.01 -0.24 -0.01 0.00 30 1 0.00 0.04 0.02 0.03 -0.03 0.02 -0.17 0.19 -0.09 10 11 12 A A A Frequencies -- 376.8740 416.8690 450.3243 Red. masses -- 3.9697 2.8720 3.5872 Frc consts -- 0.3322 0.2941 0.4286 IR Inten -- 2.5982 8.1493 3.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.06 -0.02 -0.12 -0.13 0.04 -0.12 0.03 2 6 0.08 0.08 0.07 -0.12 0.12 -0.05 0.09 0.12 0.04 3 6 0.04 0.02 0.25 0.10 -0.05 0.15 0.11 0.14 -0.10 4 6 0.00 -0.09 0.10 0.07 -0.10 0.01 0.11 -0.08 -0.17 5 1 0.15 0.00 0.10 -0.18 -0.25 -0.17 0.01 -0.25 0.07 6 1 0.18 0.18 0.03 -0.23 0.29 -0.17 0.06 0.02 0.07 7 6 0.10 -0.04 -0.07 -0.05 0.01 0.01 0.07 0.18 0.03 8 1 0.14 -0.11 -0.10 -0.10 -0.11 0.08 0.10 0.34 -0.05 9 1 0.16 -0.02 -0.04 0.12 0.03 -0.01 0.01 0.10 -0.13 10 6 0.09 -0.01 -0.10 -0.05 -0.04 0.04 -0.10 -0.03 0.12 11 1 0.09 -0.03 -0.11 -0.06 0.00 0.03 -0.13 -0.11 -0.05 12 1 0.09 -0.01 -0.11 -0.06 -0.05 0.05 -0.23 -0.04 0.19 13 6 0.04 0.02 -0.02 0.01 -0.06 -0.02 -0.10 -0.08 0.02 14 1 -0.03 -0.06 0.01 -0.03 -0.01 -0.09 -0.12 0.01 -0.07 15 1 0.06 0.04 -0.03 0.05 -0.14 -0.07 -0.08 -0.18 -0.02 16 6 0.02 0.15 0.04 0.01 0.01 -0.03 -0.08 -0.03 -0.01 17 1 -0.04 0.00 -0.21 -0.10 -0.14 -0.29 -0.18 0.05 0.12 18 1 -0.05 0.45 -0.01 -0.06 0.33 -0.08 -0.11 -0.12 0.03 19 6 -0.13 0.06 -0.08 0.03 -0.03 0.08 -0.03 0.04 -0.03 20 1 -0.20 0.08 -0.11 -0.01 0.10 0.09 0.04 0.33 0.10 21 1 -0.18 0.05 -0.09 -0.10 -0.10 0.15 -0.25 -0.10 0.12 22 6 -0.14 0.02 -0.12 0.10 0.06 0.05 -0.07 0.01 -0.02 23 1 -0.12 -0.01 -0.10 0.04 0.09 0.07 -0.07 0.00 -0.01 24 1 -0.17 0.03 -0.17 0.15 0.11 0.08 -0.07 0.02 -0.04 25 6 -0.07 -0.04 -0.07 0.01 0.08 -0.03 0.00 -0.03 0.00 26 1 -0.07 -0.05 -0.07 -0.01 0.12 -0.08 0.00 -0.07 0.03 27 1 0.00 0.05 -0.11 -0.07 0.04 0.03 0.07 0.02 -0.04 28 6 -0.06 -0.14 0.04 -0.02 0.09 -0.04 0.03 -0.09 0.06 29 1 -0.09 -0.15 0.09 -0.09 0.04 0.11 0.07 -0.07 0.08 30 1 -0.08 -0.09 0.02 -0.07 0.23 -0.04 0.04 -0.12 0.06 13 14 15 A A A Frequencies -- 473.6304 508.2344 546.1333 Red. masses -- 3.3474 3.6785 2.5817 Frc consts -- 0.4424 0.5598 0.4537 IR Inten -- 1.8018 0.3132 10.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.07 -0.04 0.02 0.13 0.00 0.06 0.03 2 6 -0.11 0.08 0.10 -0.03 -0.01 -0.08 -0.02 0.00 -0.13 3 6 -0.01 0.09 -0.05 0.02 -0.03 -0.09 0.08 -0.13 0.09 4 6 -0.02 0.07 -0.06 0.07 0.04 0.21 0.05 0.08 0.03 5 1 -0.10 0.03 0.04 0.08 0.13 0.15 -0.11 -0.01 -0.02 6 1 -0.05 0.02 0.14 -0.06 -0.06 -0.05 -0.21 0.19 -0.27 7 6 -0.11 -0.09 0.01 -0.03 0.04 0.03 0.00 0.07 0.01 8 1 -0.09 -0.02 -0.02 -0.07 0.06 0.07 -0.07 0.03 0.09 9 1 -0.10 -0.13 -0.12 0.00 0.04 0.00 0.07 0.09 0.03 10 6 -0.05 -0.12 0.03 -0.05 -0.01 0.07 -0.03 0.03 0.06 11 1 -0.15 0.11 -0.10 -0.09 0.04 -0.02 -0.04 0.01 0.02 12 1 -0.21 -0.25 0.10 -0.14 -0.05 0.12 -0.07 0.03 0.08 13 6 0.21 -0.14 -0.07 0.05 -0.05 -0.01 0.00 -0.01 0.00 14 1 0.03 -0.08 -0.22 0.06 0.05 -0.08 0.04 0.08 -0.06 15 1 0.34 -0.29 -0.21 0.06 -0.11 -0.04 0.00 -0.05 -0.02 16 6 0.13 0.13 -0.03 0.04 -0.08 -0.05 0.01 -0.13 -0.03 17 1 -0.03 0.11 -0.08 0.03 -0.06 -0.02 0.02 -0.24 -0.24 18 1 0.18 0.24 -0.10 0.07 -0.12 -0.06 -0.01 0.08 -0.07 19 6 0.01 0.03 -0.02 0.07 0.12 0.02 0.02 0.12 -0.07 20 1 0.06 0.04 0.02 -0.06 0.05 -0.07 0.10 -0.04 -0.07 21 1 0.03 0.04 -0.01 0.13 0.15 -0.02 0.12 0.20 -0.19 22 6 -0.05 -0.03 0.00 0.10 0.10 -0.04 -0.13 -0.04 -0.03 23 1 0.01 -0.04 -0.02 -0.09 0.03 0.17 0.11 -0.12 -0.12 24 1 -0.09 -0.07 -0.03 0.23 0.28 0.03 -0.30 -0.23 -0.15 25 6 0.01 -0.03 0.05 -0.06 0.00 -0.21 -0.01 -0.04 0.10 26 1 0.05 -0.08 0.11 -0.21 0.12 -0.42 0.12 -0.16 0.29 27 1 0.07 -0.04 -0.02 -0.16 0.11 -0.01 0.15 -0.06 -0.10 28 6 0.03 -0.01 0.02 -0.10 -0.18 0.03 0.03 0.01 0.02 29 1 0.13 0.05 -0.12 -0.13 -0.18 0.00 0.09 0.05 -0.07 30 1 0.10 -0.16 0.06 -0.05 -0.14 0.11 0.03 -0.11 -0.02 16 17 18 A A A Frequencies -- 588.4908 664.6634 728.8962 Red. masses -- 2.3575 2.3279 1.2917 Frc consts -- 0.4810 0.6059 0.4043 IR Inten -- 28.1824 0.6877 14.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.09 0.00 -0.10 -0.08 0.08 0.00 0.00 2 6 0.08 -0.04 -0.06 -0.04 0.05 0.08 0.00 -0.03 0.04 3 6 -0.06 0.02 -0.04 0.05 0.08 -0.10 0.02 0.04 -0.02 4 6 -0.08 -0.06 0.17 0.10 -0.06 0.18 0.00 0.01 -0.01 5 1 0.20 0.19 -0.07 -0.14 -0.12 -0.16 0.15 0.06 0.01 6 1 0.03 -0.02 -0.07 0.08 -0.15 0.22 -0.47 0.52 -0.39 7 6 0.08 0.10 0.02 -0.06 -0.05 0.01 -0.04 -0.07 0.04 8 1 0.06 0.34 -0.03 -0.03 -0.17 0.00 -0.02 0.13 -0.03 9 1 -0.10 0.01 -0.12 0.04 -0.02 0.05 -0.24 -0.13 -0.05 10 6 -0.03 -0.01 0.09 -0.01 -0.02 -0.03 -0.01 0.00 0.00 11 1 -0.14 0.04 -0.23 0.05 -0.02 0.16 -0.01 0.03 0.04 12 1 -0.31 -0.10 0.24 0.16 0.03 -0.12 0.01 0.03 -0.01 13 6 0.07 -0.05 0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.06 -0.16 0.14 -0.08 0.14 0.07 -0.03 0.07 15 1 0.16 -0.21 -0.12 -0.14 0.12 0.11 -0.08 0.08 0.05 16 6 0.02 0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.02 -0.02 17 1 -0.03 0.04 0.00 0.04 0.15 0.22 0.03 0.07 0.08 18 1 0.08 0.04 -0.04 -0.02 -0.27 0.04 -0.04 -0.07 0.03 19 6 -0.09 -0.08 0.02 0.02 0.09 0.01 0.00 0.02 -0.01 20 1 -0.18 -0.32 -0.11 0.02 -0.14 -0.06 0.00 -0.01 -0.01 21 1 0.04 0.03 -0.14 0.10 0.19 -0.21 0.02 0.03 -0.03 22 6 -0.02 -0.01 -0.01 -0.05 0.03 0.00 -0.02 -0.01 -0.01 23 1 0.06 0.01 -0.10 0.23 -0.08 -0.09 -0.03 -0.01 0.01 24 1 -0.09 -0.07 -0.06 -0.26 -0.18 -0.15 -0.01 0.01 -0.01 25 6 0.00 0.03 0.03 -0.02 0.02 0.03 0.01 -0.02 0.01 26 1 0.02 0.01 0.06 0.07 -0.10 0.19 -0.09 0.01 -0.10 27 1 0.00 0.00 0.01 0.09 -0.03 -0.14 -0.03 0.08 0.13 28 6 0.01 0.07 -0.05 0.00 0.02 -0.04 0.04 -0.03 0.01 29 1 -0.08 0.02 0.07 0.00 0.01 0.06 -0.16 -0.14 0.16 30 1 -0.08 0.20 -0.13 -0.04 0.06 -0.09 -0.07 0.20 -0.07 19 20 21 A A A Frequencies -- 779.1933 809.5797 826.0683 Red. masses -- 1.2561 1.7332 1.6113 Frc consts -- 0.4493 0.6693 0.6478 IR Inten -- 5.9756 18.3426 8.3675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.05 0.00 0.00 0.00 0.03 2 6 0.00 -0.01 -0.02 -0.03 0.08 0.03 -0.06 0.04 -0.02 3 6 -0.01 0.00 -0.01 0.03 -0.01 0.06 -0.02 -0.03 0.06 4 6 -0.01 0.04 -0.01 -0.01 0.02 0.05 -0.02 0.01 -0.09 5 1 -0.38 -0.18 -0.19 -0.12 0.06 -0.07 -0.12 -0.11 0.00 6 1 0.14 -0.18 0.12 0.09 -0.04 0.12 0.08 -0.06 0.08 7 6 -0.01 0.02 -0.03 0.03 0.04 0.02 0.06 -0.03 0.04 8 1 -0.02 -0.13 0.02 0.01 0.10 0.02 -0.03 0.28 0.04 9 1 0.11 0.07 0.07 0.07 0.01 -0.09 -0.09 -0.13 -0.21 10 6 -0.01 0.01 0.00 0.02 -0.02 0.01 0.08 -0.01 0.01 11 1 0.01 0.00 0.03 0.00 0.00 -0.04 -0.04 0.03 -0.30 12 1 0.03 -0.03 -0.03 -0.05 0.02 0.06 -0.21 0.01 0.18 13 6 0.00 0.00 0.03 0.03 -0.04 -0.09 0.00 0.01 -0.05 14 1 -0.10 0.03 -0.06 0.38 -0.10 0.18 0.12 -0.07 0.10 15 1 0.09 -0.07 -0.06 -0.25 0.15 0.17 -0.17 0.08 0.09 16 6 0.00 0.01 0.02 0.01 -0.05 -0.10 -0.02 0.01 -0.03 17 1 -0.06 -0.02 -0.03 0.23 0.05 0.10 0.17 0.06 0.07 18 1 0.05 0.07 -0.02 -0.13 -0.30 0.07 -0.12 -0.14 0.07 19 6 -0.03 0.04 0.00 -0.04 -0.03 -0.05 -0.03 0.01 0.07 20 1 0.03 -0.08 0.00 -0.16 0.14 -0.06 0.14 -0.31 0.06 21 1 0.05 0.10 -0.10 -0.04 -0.11 0.17 0.03 0.14 -0.25 22 6 -0.03 -0.02 0.01 -0.03 -0.07 -0.05 0.03 0.06 0.06 23 1 -0.03 -0.04 0.03 -0.36 0.08 0.05 0.36 -0.07 -0.05 24 1 -0.05 0.03 -0.05 0.18 0.13 0.12 -0.19 -0.08 -0.17 25 6 0.06 -0.05 0.01 0.03 -0.04 0.04 0.02 0.01 -0.04 26 1 -0.20 0.03 -0.26 -0.05 0.07 -0.09 -0.04 -0.01 -0.08 27 1 -0.10 0.14 0.33 -0.07 0.04 0.20 0.00 0.01 -0.02 28 6 0.08 -0.02 0.00 0.02 0.05 0.00 -0.01 -0.05 0.00 29 1 -0.30 -0.23 0.16 -0.05 0.02 -0.06 -0.04 -0.06 -0.02 30 1 -0.06 0.39 0.00 0.01 0.10 0.01 0.02 -0.02 0.07 22 23 24 A A A Frequencies -- 841.4351 885.9586 908.6571 Red. masses -- 1.7871 1.8159 1.9384 Frc consts -- 0.7455 0.8398 0.9430 IR Inten -- 5.7810 67.3843 7.5984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.15 0.04 0.06 0.04 0.00 0.01 2 6 0.05 0.03 0.07 0.03 -0.03 0.00 -0.06 0.07 0.03 3 6 0.03 0.02 0.01 -0.01 -0.01 0.03 0.01 0.04 -0.08 4 6 -0.04 0.01 -0.06 -0.04 0.04 -0.01 0.01 0.01 0.02 5 1 0.26 0.18 0.14 -0.51 -0.32 -0.23 -0.15 -0.16 -0.04 6 1 -0.06 0.13 -0.03 -0.04 0.11 -0.09 -0.03 -0.01 0.08 7 6 -0.02 0.09 -0.02 -0.02 0.04 -0.03 0.06 -0.05 0.07 8 1 0.10 -0.20 -0.07 -0.01 -0.14 0.01 0.06 0.27 -0.04 9 1 0.19 0.19 0.17 0.12 0.11 0.10 -0.18 -0.16 -0.16 10 6 -0.09 -0.01 -0.01 -0.03 -0.01 0.03 0.02 0.02 -0.06 11 1 0.06 -0.09 0.36 -0.01 0.01 0.10 0.04 -0.08 -0.05 12 1 0.25 0.05 -0.19 0.03 -0.07 -0.02 0.03 0.21 -0.03 13 6 0.03 -0.06 -0.04 0.02 -0.02 0.00 -0.02 0.01 -0.01 14 1 0.21 -0.04 0.06 0.08 0.00 0.01 -0.06 -0.05 0.02 15 1 -0.02 0.09 0.03 -0.04 -0.06 0.03 0.10 0.19 -0.06 16 6 0.05 -0.08 -0.02 -0.01 0.05 -0.04 0.03 -0.12 0.08 17 1 -0.01 -0.10 -0.08 0.09 0.13 0.13 -0.23 -0.28 -0.26 18 1 0.04 0.02 -0.04 -0.03 -0.14 0.03 0.14 0.27 -0.10 19 6 -0.09 -0.05 0.08 -0.01 -0.07 0.07 -0.04 -0.01 0.08 20 1 0.00 -0.38 0.01 -0.07 -0.17 -0.02 -0.05 -0.25 -0.02 21 1 0.00 0.08 -0.22 0.12 -0.02 0.07 0.17 0.11 -0.05 22 6 0.00 0.03 0.03 -0.01 -0.01 -0.03 -0.05 -0.07 -0.05 23 1 0.18 -0.02 -0.06 -0.07 -0.03 0.05 -0.24 -0.08 0.14 24 1 -0.12 0.00 -0.14 0.08 0.03 0.05 0.09 0.15 -0.01 25 6 0.03 0.01 -0.03 -0.09 0.05 -0.09 -0.02 0.00 -0.07 26 1 -0.05 0.04 -0.13 0.13 -0.03 0.16 0.06 0.09 -0.04 27 1 -0.04 0.02 0.06 0.10 -0.06 -0.36 0.00 0.00 -0.06 28 6 -0.01 -0.01 -0.01 0.01 0.00 0.03 0.01 0.07 0.04 29 1 -0.04 -0.02 -0.09 0.12 0.05 0.18 0.14 0.12 0.02 30 1 0.04 0.01 0.09 -0.06 -0.10 -0.13 0.04 -0.06 0.03 25 26 27 A A A Frequencies -- 921.0544 930.2646 935.2371 Red. masses -- 1.9245 1.8643 2.3387 Frc consts -- 0.9619 0.9505 1.2052 IR Inten -- 6.4652 13.9153 3.7698 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 -0.07 -0.01 0.02 -0.01 0.02 0.02 2 6 -0.01 0.02 0.01 -0.01 0.00 -0.04 -0.02 0.05 0.14 3 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.02 0.03 -0.02 4 6 -0.03 0.01 0.03 -0.02 0.02 0.01 -0.01 0.01 0.02 5 1 -0.38 -0.03 -0.22 0.16 0.24 0.05 -0.02 0.13 -0.03 6 1 -0.04 0.01 0.01 0.08 -0.15 0.07 -0.12 0.21 0.01 7 6 0.04 0.02 0.05 0.01 0.01 0.03 -0.04 0.03 -0.06 8 1 0.06 0.16 -0.03 -0.02 0.08 0.03 -0.03 -0.22 0.00 9 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.02 0.08 0.11 0.12 10 6 -0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.17 0.07 -0.05 11 1 0.04 -0.09 0.10 0.01 -0.04 0.07 -0.03 0.30 -0.45 12 1 0.08 0.18 -0.06 0.02 0.10 0.00 -0.16 -0.27 0.08 13 6 0.01 -0.03 -0.04 0.01 -0.03 -0.05 0.04 0.00 0.06 14 1 0.09 -0.12 0.08 0.10 -0.12 0.10 -0.09 0.16 -0.15 15 1 0.04 0.19 -0.01 -0.03 0.14 0.03 0.04 -0.27 -0.04 16 6 0.03 -0.06 0.05 0.02 0.01 0.03 -0.08 -0.16 -0.03 17 1 -0.12 -0.14 -0.14 -0.01 -0.03 -0.04 -0.18 -0.16 -0.07 18 1 0.09 0.17 -0.06 -0.02 0.11 0.02 -0.01 -0.17 -0.05 19 6 -0.01 -0.05 -0.08 0.11 -0.07 0.02 0.00 -0.07 0.01 20 1 -0.18 0.20 -0.09 0.20 0.16 0.15 -0.02 0.01 0.01 21 1 -0.18 -0.18 0.12 0.03 -0.14 0.20 -0.05 -0.10 0.07 22 6 0.09 0.10 0.03 -0.12 -0.01 0.01 -0.02 0.02 0.00 23 1 0.25 0.19 -0.23 0.00 -0.03 -0.02 0.04 0.06 -0.09 24 1 -0.04 -0.15 0.06 -0.12 -0.19 0.10 -0.05 -0.08 0.03 25 6 -0.01 0.02 0.10 -0.05 0.08 -0.10 -0.01 0.03 -0.01 26 1 -0.02 -0.12 0.14 -0.06 -0.21 0.09 -0.03 -0.08 0.05 27 1 0.02 -0.05 -0.03 0.22 0.20 -0.28 0.06 0.05 -0.09 28 6 -0.04 -0.11 -0.06 0.12 -0.02 -0.01 0.02 -0.02 -0.03 29 1 -0.14 -0.15 -0.01 -0.17 -0.17 0.25 -0.09 -0.08 0.03 30 1 -0.13 -0.02 -0.18 0.03 0.39 0.06 -0.01 0.12 -0.01 28 29 30 A A A Frequencies -- 961.2049 1021.1205 1032.9382 Red. masses -- 2.1445 1.8501 2.0853 Frc consts -- 1.1673 1.1366 1.3109 IR Inten -- 11.6167 5.8667 4.2944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 -0.05 -0.05 -0.07 0.04 0.04 0.00 2 6 -0.01 0.08 0.02 0.00 0.01 -0.01 0.07 0.00 -0.10 3 6 0.03 0.00 0.01 0.02 0.01 0.02 0.05 0.06 0.00 4 6 0.00 0.01 0.01 -0.02 0.05 -0.08 0.05 0.00 0.02 5 1 -0.09 0.08 -0.05 0.17 0.13 0.00 -0.09 -0.08 -0.04 6 1 0.16 0.11 0.04 0.10 -0.09 0.07 0.24 -0.04 -0.02 7 6 0.06 -0.13 -0.05 -0.01 -0.02 -0.01 -0.05 -0.12 -0.01 8 1 0.13 0.04 -0.15 -0.03 -0.03 0.01 -0.07 -0.04 0.03 9 1 0.06 -0.21 -0.32 0.01 -0.02 -0.03 -0.18 -0.09 0.03 10 6 -0.09 -0.05 0.08 0.00 0.00 0.02 -0.02 0.08 0.06 11 1 0.01 -0.19 0.19 -0.02 0.08 0.01 -0.09 0.47 0.16 12 1 0.08 -0.02 -0.05 -0.02 -0.03 0.02 -0.01 -0.03 0.02 13 6 -0.05 0.15 0.08 0.00 0.01 -0.01 0.05 -0.02 -0.03 14 1 -0.08 0.49 -0.26 0.05 0.05 -0.01 0.22 0.09 0.01 15 1 0.09 -0.15 -0.08 -0.05 -0.01 0.02 -0.12 -0.01 0.08 16 6 0.05 -0.04 -0.09 -0.01 -0.01 0.01 -0.06 -0.02 0.05 17 1 0.29 -0.04 -0.08 0.03 -0.03 -0.03 -0.26 0.01 0.06 18 1 0.13 -0.20 -0.08 -0.06 0.04 0.03 -0.18 0.12 0.08 19 6 -0.01 -0.07 0.01 -0.01 0.05 0.09 0.02 -0.09 0.05 20 1 -0.03 -0.02 0.01 -0.27 -0.21 -0.17 0.14 -0.05 0.12 21 1 -0.05 -0.09 0.05 0.47 0.19 0.11 -0.11 -0.09 -0.01 22 6 -0.03 0.01 0.00 0.03 0.00 -0.09 -0.08 0.03 -0.04 23 1 0.02 0.07 -0.09 -0.19 0.16 -0.07 -0.07 0.16 -0.19 24 1 -0.04 -0.06 0.02 0.21 0.11 0.12 -0.07 0.01 -0.05 25 6 0.00 0.03 -0.01 -0.01 0.06 0.12 0.07 0.02 0.01 26 1 -0.04 -0.05 0.01 0.09 0.00 0.20 -0.05 0.06 -0.13 27 1 0.04 0.06 -0.04 0.17 0.16 -0.02 0.07 0.18 0.11 28 6 0.01 -0.01 -0.02 0.00 -0.13 0.00 -0.08 -0.02 -0.01 29 1 -0.08 -0.06 -0.05 -0.01 -0.12 0.28 -0.03 0.03 -0.28 30 1 0.01 0.08 0.03 -0.15 -0.03 -0.22 0.04 -0.14 0.09 31 32 33 A A A Frequencies -- 1037.3680 1057.3573 1076.9532 Red. masses -- 2.0529 1.7767 1.1615 Frc consts -- 1.3016 1.1704 0.7937 IR Inten -- 4.7218 0.7335 10.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 2 6 -0.04 -0.03 0.04 0.05 -0.05 0.05 0.00 0.00 0.02 3 6 0.03 -0.05 -0.02 0.00 0.03 -0.08 -0.05 0.00 0.00 4 6 0.04 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 0.02 5 1 -0.08 -0.02 -0.06 -0.01 -0.01 0.00 -0.07 0.18 -0.15 6 1 -0.25 -0.03 -0.03 -0.04 0.03 -0.03 -0.01 0.04 0.00 7 6 0.00 0.08 0.03 -0.07 0.00 -0.08 0.01 0.01 -0.01 8 1 -0.03 0.03 0.06 -0.30 -0.18 0.25 0.03 0.00 -0.03 9 1 0.02 0.08 0.08 0.39 0.00 -0.24 0.08 0.01 -0.04 10 6 0.03 -0.05 -0.06 0.05 -0.06 0.10 0.00 -0.01 0.01 11 1 0.06 -0.35 -0.16 -0.03 -0.09 -0.16 0.00 -0.02 0.01 12 1 -0.02 0.04 0.00 -0.20 0.00 0.22 0.01 -0.01 0.00 13 6 -0.06 0.00 0.04 -0.08 0.06 -0.08 0.01 0.01 -0.01 14 1 -0.31 -0.22 0.05 0.08 -0.01 0.07 0.07 0.06 -0.02 15 1 0.10 0.02 -0.07 -0.21 0.16 0.08 -0.01 0.01 0.00 16 6 0.05 0.07 -0.03 0.07 0.00 0.08 0.00 -0.02 0.00 17 1 0.14 0.08 0.04 0.27 -0.19 -0.27 0.04 -0.04 -0.05 18 1 0.11 -0.07 -0.04 -0.16 0.31 0.09 0.01 0.00 -0.01 19 6 0.05 -0.07 0.08 -0.01 -0.02 0.00 0.01 0.01 0.00 20 1 0.14 -0.06 0.11 -0.05 -0.02 -0.03 0.55 0.08 0.34 21 1 0.09 -0.03 0.07 -0.03 -0.02 0.01 -0.28 0.01 -0.23 22 6 -0.10 0.02 -0.07 0.00 0.01 0.00 0.00 -0.03 -0.02 23 1 -0.15 0.21 -0.22 0.01 0.01 -0.02 -0.08 -0.01 0.03 24 1 -0.03 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.14 -0.08 25 6 0.09 0.05 0.04 0.00 -0.01 0.00 0.04 0.03 0.02 26 1 -0.05 0.05 -0.09 -0.02 -0.01 -0.01 0.15 0.21 -0.01 27 1 0.15 0.30 0.12 -0.02 -0.03 0.00 0.00 0.00 0.03 28 6 -0.10 -0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.05 0.01 29 1 -0.07 -0.02 -0.31 -0.01 0.01 -0.06 0.17 0.06 0.31 30 1 0.05 -0.12 0.14 0.01 0.00 0.01 -0.18 -0.10 -0.29 34 35 36 A A A Frequencies -- 1094.3660 1104.3488 1108.4140 Red. masses -- 1.9059 1.1386 1.5288 Frc consts -- 1.3449 0.8181 1.1066 IR Inten -- 1.4493 6.3058 6.2119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.10 -0.01 0.01 0.03 0.03 -0.02 -0.01 2 6 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.00 -0.01 0.01 3 6 0.15 0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.01 4 6 0.08 0.02 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 5 1 0.00 0.29 -0.02 -0.03 0.04 -0.01 -0.04 -0.06 -0.04 6 1 0.04 -0.14 0.04 -0.07 -0.11 0.03 -0.02 0.08 -0.04 7 6 -0.06 -0.04 0.02 0.00 0.01 0.04 0.02 0.00 -0.01 8 1 -0.25 -0.01 0.23 0.24 -0.03 -0.23 0.05 0.01 -0.05 9 1 -0.08 -0.04 0.00 -0.33 0.05 0.32 0.05 0.00 -0.03 10 6 0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 11 1 0.00 -0.05 -0.07 -0.01 0.08 0.00 -0.01 0.06 0.03 12 1 -0.07 0.15 0.07 0.05 -0.29 -0.09 0.02 -0.03 -0.01 13 6 -0.05 -0.01 0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 14 1 -0.25 -0.19 0.06 -0.06 -0.01 -0.01 0.07 0.03 -0.01 15 1 0.09 0.08 -0.05 -0.15 -0.19 0.07 -0.03 0.00 0.02 16 6 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 0.01 17 1 -0.17 0.12 0.14 0.45 -0.14 -0.22 -0.02 0.00 0.00 18 1 0.09 -0.07 -0.04 -0.36 0.15 0.19 -0.01 0.02 0.00 19 6 -0.09 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.01 20 1 0.02 -0.17 0.04 0.00 -0.04 0.00 0.20 -0.02 0.12 21 1 -0.34 -0.02 -0.24 -0.09 -0.01 -0.05 0.01 0.11 -0.09 22 6 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.03 -0.10 0.02 23 1 -0.09 0.11 -0.09 -0.02 0.02 -0.02 -0.16 0.14 -0.09 24 1 0.09 0.05 -0.01 0.01 0.01 -0.01 0.15 -0.14 0.25 25 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.01 0.12 0.01 26 1 0.10 0.08 0.10 0.02 0.02 0.02 0.16 0.14 0.14 27 1 -0.14 -0.28 -0.11 -0.03 -0.06 -0.03 -0.09 -0.22 -0.15 28 6 0.06 0.01 -0.05 0.02 0.01 -0.01 0.00 -0.06 -0.05 29 1 -0.07 -0.06 0.05 -0.01 -0.01 0.00 -0.21 -0.16 -0.30 30 1 -0.08 0.14 -0.18 -0.02 0.04 -0.04 0.28 0.18 0.52 37 38 39 A A A Frequencies -- 1121.3147 1145.7138 1151.3433 Red. masses -- 1.1833 1.5569 1.2332 Frc consts -- 0.8766 1.2041 0.9632 IR Inten -- 3.2996 1.0717 1.1359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.01 -0.04 2 6 0.02 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 3 6 0.00 -0.01 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.00 0.04 -0.02 -0.10 0.32 -0.27 6 1 -0.11 -0.07 0.01 0.07 0.01 0.01 0.03 0.00 0.00 7 6 0.01 0.02 0.05 -0.02 -0.01 0.00 -0.01 -0.01 0.00 8 1 -0.09 0.12 0.14 -0.03 -0.02 0.02 -0.03 -0.02 0.02 9 1 0.29 -0.07 -0.31 -0.08 0.01 0.07 -0.05 0.00 0.04 10 6 -0.02 -0.04 -0.03 0.01 0.01 0.00 0.00 0.01 0.01 11 1 -0.07 0.46 0.22 0.00 -0.02 -0.01 0.00 0.01 0.00 12 1 0.11 -0.30 -0.16 -0.03 0.05 0.03 -0.02 0.03 0.03 13 6 0.04 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 14 1 -0.29 -0.27 0.07 -0.09 -0.09 0.03 -0.07 -0.07 0.03 15 1 0.24 0.20 -0.11 0.05 0.04 -0.02 0.02 0.03 -0.01 16 6 -0.07 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 17 1 0.19 -0.06 -0.09 0.07 -0.02 -0.03 0.03 -0.01 -0.01 18 1 -0.15 -0.05 0.04 -0.01 -0.02 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 -0.04 0.01 -0.05 0.02 -0.03 -0.04 20 1 -0.01 -0.01 -0.01 -0.08 0.02 -0.05 -0.20 0.04 -0.14 21 1 -0.01 -0.01 0.00 0.28 -0.01 0.27 0.03 -0.09 0.11 22 6 0.00 0.00 0.00 -0.06 -0.04 0.12 -0.04 -0.01 0.05 23 1 0.00 0.00 -0.01 0.01 0.28 -0.31 0.10 -0.39 0.39 24 1 0.00 0.00 0.00 -0.12 -0.26 0.17 -0.11 0.27 -0.30 25 6 0.00 0.00 0.00 0.11 0.03 -0.08 0.02 0.06 0.02 26 1 0.00 0.00 0.00 0.06 0.15 -0.18 0.21 0.29 0.04 27 1 0.00 0.00 0.00 -0.21 -0.28 0.06 -0.03 -0.04 0.00 28 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.02 -0.07 0.02 29 1 0.00 0.00 0.01 0.29 0.15 0.39 -0.01 -0.04 0.00 30 1 0.00 0.00 0.00 -0.04 -0.06 -0.06 0.10 0.03 0.24 40 41 42 A A A Frequencies -- 1161.0414 1166.1668 1174.7327 Red. masses -- 1.2593 1.4874 1.3567 Frc consts -- 1.0001 1.1918 1.1031 IR Inten -- 1.8077 1.0345 0.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 -0.03 0.04 -0.01 0.00 0.03 2 6 -0.03 -0.03 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 3 6 0.02 -0.02 0.00 -0.05 0.00 0.01 0.00 -0.04 0.01 4 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 5 1 0.01 0.03 0.02 0.07 -0.19 0.15 -0.02 0.03 0.00 6 1 -0.25 -0.18 0.03 0.16 0.15 -0.02 -0.05 0.00 -0.01 7 6 0.03 0.03 0.04 0.00 -0.01 -0.04 0.01 0.01 0.00 8 1 -0.09 0.10 0.14 0.14 -0.07 -0.17 0.25 -0.04 -0.25 9 1 0.17 -0.05 -0.21 -0.06 0.04 0.12 0.02 0.02 0.03 10 6 -0.02 -0.02 -0.07 0.01 0.00 0.06 0.03 -0.03 0.05 11 1 0.01 -0.03 -0.01 0.00 0.00 0.01 -0.09 0.41 0.06 12 1 0.11 -0.17 -0.17 -0.06 0.12 0.12 -0.01 -0.38 -0.01 13 6 0.01 0.01 0.00 0.02 0.00 -0.01 -0.10 0.03 -0.08 14 1 0.26 0.36 -0.14 -0.12 -0.21 0.09 -0.08 -0.13 0.07 15 1 -0.22 -0.26 0.10 0.17 0.21 -0.07 -0.25 0.04 0.06 16 6 0.00 0.02 0.04 -0.03 -0.02 -0.02 0.06 0.02 0.03 17 1 -0.20 0.07 0.11 0.12 -0.05 -0.06 -0.24 0.05 0.08 18 1 -0.05 0.10 0.04 0.05 -0.06 -0.04 0.53 -0.05 -0.23 19 6 0.04 -0.02 0.02 0.08 -0.02 0.04 0.00 0.00 0.00 20 1 -0.04 0.02 -0.03 0.08 0.08 0.06 -0.03 0.00 -0.02 21 1 0.12 -0.01 0.08 0.19 0.02 0.07 0.03 0.00 0.02 22 6 -0.05 0.04 -0.02 -0.05 0.08 -0.07 -0.01 -0.01 0.01 23 1 0.00 0.05 -0.07 -0.01 0.08 -0.09 0.00 -0.02 0.02 24 1 -0.08 0.08 -0.10 -0.07 0.16 -0.16 0.00 0.02 -0.02 25 6 0.00 -0.01 0.01 -0.03 -0.03 0.04 0.01 0.02 0.00 26 1 0.13 0.23 -0.03 0.17 0.29 0.00 -0.02 -0.03 -0.01 27 1 -0.22 -0.32 0.02 -0.30 -0.44 0.02 0.01 0.02 0.00 28 6 0.02 0.00 -0.03 0.05 0.01 -0.05 -0.01 0.00 -0.02 29 1 -0.01 -0.02 0.00 -0.11 -0.08 -0.11 0.03 0.02 0.01 30 1 -0.01 0.04 -0.04 0.00 0.08 -0.07 -0.04 0.02 -0.08 43 44 45 A A A Frequencies -- 1182.4189 1200.8072 1212.5521 Red. masses -- 2.0696 1.6072 1.3917 Frc consts -- 1.7048 1.3654 1.2056 IR Inten -- 0.0540 0.4442 2.1792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.15 0.00 0.01 0.02 -0.01 -0.01 0.04 2 6 0.00 -0.01 0.01 -0.03 -0.02 -0.02 -0.05 -0.02 0.03 3 6 -0.01 -0.01 -0.01 0.04 -0.01 0.00 0.01 -0.06 -0.04 4 6 0.01 -0.04 0.00 0.03 0.00 -0.01 0.03 -0.03 -0.02 5 1 0.07 -0.36 0.35 -0.02 0.10 -0.04 -0.09 0.30 -0.18 6 1 0.02 0.05 -0.02 -0.26 -0.22 0.03 -0.22 -0.08 0.00 7 6 0.01 0.00 -0.01 -0.02 0.03 0.00 0.03 -0.02 -0.06 8 1 -0.03 0.02 0.03 0.25 -0.16 -0.26 0.31 0.00 -0.37 9 1 0.03 -0.01 -0.03 -0.09 0.04 0.11 0.32 -0.03 -0.25 10 6 -0.01 0.02 -0.01 0.03 -0.11 0.07 -0.01 0.08 0.03 11 1 0.01 -0.04 0.01 0.04 -0.26 -0.08 -0.03 0.17 0.05 12 1 0.01 0.08 0.00 -0.02 -0.12 0.08 -0.04 0.42 0.11 13 6 0.02 -0.01 0.02 0.07 0.11 -0.05 0.02 -0.05 0.03 14 1 0.02 0.02 -0.01 0.14 0.15 -0.04 -0.10 -0.13 0.05 15 1 0.03 -0.02 0.00 0.29 0.44 -0.13 -0.06 -0.12 0.06 16 6 -0.02 0.00 0.00 -0.10 -0.01 0.01 0.00 0.04 0.01 17 1 0.03 0.00 0.00 -0.29 0.11 0.17 -0.01 0.04 0.05 18 1 -0.12 0.03 0.05 -0.20 0.11 0.05 -0.21 0.07 0.11 19 6 -0.02 0.02 -0.04 -0.01 0.00 0.00 0.02 0.01 0.02 20 1 -0.01 -0.01 -0.03 -0.10 -0.05 -0.07 -0.09 -0.03 -0.06 21 1 0.13 0.00 0.11 -0.08 -0.02 -0.02 0.00 0.03 -0.03 22 6 -0.02 -0.08 0.04 0.00 -0.02 0.01 -0.01 0.00 -0.01 23 1 -0.02 -0.26 0.27 -0.01 -0.01 0.01 -0.02 0.02 -0.01 24 1 0.00 0.26 -0.22 -0.01 -0.03 0.02 0.01 -0.07 0.07 25 6 0.08 0.14 0.03 0.01 0.01 -0.01 0.01 -0.01 0.00 26 1 -0.15 -0.17 0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.03 27 1 0.11 0.12 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.01 28 6 -0.04 0.00 -0.18 -0.01 0.00 -0.01 -0.01 0.02 -0.01 29 1 0.03 0.05 -0.16 0.03 0.02 0.01 0.06 0.06 0.01 30 1 -0.20 0.10 -0.41 -0.01 0.01 -0.01 -0.02 0.03 0.00 46 47 48 A A A Frequencies -- 1229.6506 1236.3765 1243.3637 Red. masses -- 1.1501 1.3963 1.2755 Frc consts -- 1.0246 1.2576 1.1618 IR Inten -- 2.2539 5.1130 0.6836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 0.01 -0.06 0.09 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.02 0.02 -0.01 -0.08 -0.05 0.00 -0.04 0.00 5 1 0.09 -0.30 0.21 -0.13 0.36 -0.23 -0.06 0.24 -0.16 6 1 -0.08 -0.07 0.02 0.23 0.20 -0.04 -0.01 -0.02 0.00 7 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 8 1 0.07 -0.02 -0.08 -0.16 0.05 0.19 0.00 -0.04 0.01 9 1 0.06 -0.01 -0.06 -0.11 0.02 0.11 -0.04 -0.02 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 11 1 -0.01 0.04 0.00 0.01 -0.06 0.00 0.00 0.00 -0.01 12 1 -0.01 0.10 0.03 0.04 -0.23 -0.07 0.01 -0.04 -0.01 13 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 14 1 -0.02 -0.03 0.01 0.04 0.03 -0.01 0.00 0.01 -0.01 15 1 -0.03 -0.05 0.02 0.06 0.10 -0.04 0.04 0.06 -0.01 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.04 0.02 0.03 18 1 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.07 0.03 0.02 19 6 0.00 0.00 0.00 0.06 0.04 0.05 -0.07 0.02 -0.06 20 1 -0.16 -0.04 -0.10 -0.20 0.07 -0.10 0.32 -0.10 0.15 21 1 -0.23 -0.05 -0.06 -0.03 0.11 -0.18 0.39 -0.01 0.36 22 6 -0.03 -0.01 0.04 -0.03 0.02 -0.03 0.02 0.00 0.04 23 1 0.02 -0.09 0.10 -0.02 -0.12 0.14 0.05 0.09 -0.10 24 1 -0.02 -0.27 0.24 0.04 -0.34 0.35 -0.02 0.09 -0.08 25 6 0.01 0.01 -0.03 0.04 -0.01 -0.01 -0.03 -0.02 -0.02 26 1 0.33 0.47 -0.04 0.06 0.15 -0.10 0.07 0.12 -0.01 27 1 0.10 0.14 -0.02 0.04 0.04 0.01 0.11 0.14 -0.05 28 6 0.04 -0.03 0.04 -0.02 0.04 -0.03 0.03 0.05 0.06 29 1 -0.17 -0.14 -0.17 0.02 0.06 -0.20 -0.29 -0.14 -0.36 30 1 -0.13 -0.10 -0.30 -0.09 0.03 -0.15 -0.12 -0.20 -0.28 49 50 51 A A A Frequencies -- 1255.7343 1260.5339 1267.2067 Red. masses -- 1.5619 1.2284 1.1090 Frc consts -- 1.4511 1.1500 1.0493 IR Inten -- 4.0664 44.9325 18.2437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 2 6 0.06 0.02 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.03 0.13 -0.08 -0.01 0.06 -0.04 0.01 -0.02 0.02 6 1 -0.08 -0.09 0.01 0.00 -0.02 0.00 0.05 0.05 0.00 7 6 -0.05 0.05 0.05 -0.08 -0.07 0.01 0.02 0.01 0.00 8 1 0.05 -0.36 0.01 -0.02 0.64 -0.14 -0.01 -0.07 0.04 9 1 -0.23 -0.10 -0.19 0.44 0.23 0.45 -0.06 -0.02 -0.05 10 6 0.00 -0.10 -0.05 0.01 -0.05 -0.03 0.00 0.01 0.01 11 1 -0.01 0.08 0.06 0.01 -0.03 -0.01 -0.04 0.05 -0.07 12 1 -0.06 0.44 0.11 -0.03 0.11 0.03 0.08 0.01 -0.05 13 6 0.07 0.07 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.01 14 1 -0.02 -0.09 0.05 -0.03 0.03 -0.04 -0.02 -0.04 0.03 15 1 -0.20 -0.39 0.08 -0.10 -0.08 0.05 0.01 -0.04 -0.02 16 6 -0.09 -0.01 0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 17 1 0.22 -0.09 -0.11 0.13 0.01 0.04 0.34 0.28 0.53 18 1 0.35 -0.09 -0.16 0.14 0.06 -0.10 0.07 0.65 -0.23 19 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.06 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 21 1 0.07 0.05 -0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 24 1 0.01 -0.05 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 27 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 28 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.10 -0.04 -0.01 -0.04 0.01 0.00 0.01 30 1 -0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1276.5096 1281.6054 1285.3671 Red. masses -- 1.1054 1.1415 1.1263 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4671 25.9552 21.2376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 4 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 6 1 0.04 0.04 -0.01 -0.06 -0.05 0.01 0.04 0.04 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 0.01 9 1 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 11 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.04 -0.04 0.10 12 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.09 -0.04 0.04 13 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 0.00 14 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.09 0.02 -0.08 15 1 -0.02 -0.02 0.01 0.04 0.03 -0.02 -0.09 0.06 0.08 16 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 17 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.01 -0.02 -0.04 0.00 0.02 0.02 0.00 -0.01 19 6 0.01 0.05 -0.01 -0.02 -0.06 0.02 -0.01 0.00 0.00 20 1 0.08 -0.36 -0.06 -0.12 0.52 0.09 0.08 -0.15 0.01 21 1 -0.18 -0.15 0.27 0.28 0.23 -0.39 0.01 -0.06 0.15 22 6 -0.04 0.01 -0.02 0.01 -0.02 0.03 0.07 0.04 0.00 23 1 0.27 -0.07 -0.13 -0.01 0.08 -0.06 -0.47 0.15 0.21 24 1 0.20 0.16 0.17 -0.03 0.04 -0.09 -0.36 -0.33 -0.28 25 6 -0.01 -0.01 -0.05 -0.01 0.01 -0.07 -0.02 -0.03 0.00 26 1 0.26 -0.14 0.33 0.25 -0.13 0.31 0.09 0.06 0.03 27 1 -0.22 0.14 0.36 -0.17 0.17 0.30 0.04 0.10 0.02 28 6 -0.01 -0.03 0.01 0.00 -0.02 0.02 -0.01 -0.04 0.01 29 1 0.19 0.10 -0.13 0.06 0.03 -0.18 0.27 0.15 -0.14 30 1 -0.08 0.25 -0.01 -0.08 0.12 -0.07 -0.09 0.35 0.01 55 56 57 A A A Frequencies -- 1287.4272 1288.8153 1292.7948 Red. masses -- 1.1388 1.1608 1.2595 Frc consts -- 1.1121 1.1361 1.2402 IR Inten -- 11.1494 35.1027 29.9449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 3 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 5 1 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 -0.01 0.01 6 1 0.07 0.07 -0.01 0.07 0.07 -0.01 0.03 0.03 0.00 7 6 0.02 0.00 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.03 8 1 -0.04 0.04 0.05 -0.02 -0.04 0.04 -0.07 0.01 0.08 9 1 -0.01 0.02 0.05 -0.06 -0.01 -0.02 -0.05 0.01 0.05 10 6 -0.03 -0.01 0.05 -0.01 0.02 -0.01 -0.05 0.00 0.07 11 1 -0.14 0.04 -0.38 0.09 -0.12 0.20 -0.13 -0.05 -0.39 12 1 0.37 0.09 -0.22 -0.16 -0.11 0.08 0.40 0.06 -0.24 13 6 0.00 0.03 -0.02 0.07 -0.02 -0.01 0.08 -0.01 -0.02 14 1 0.15 -0.14 0.20 -0.34 0.09 -0.30 -0.30 -0.03 -0.18 15 1 0.10 -0.22 -0.12 -0.31 0.26 0.28 -0.27 0.15 0.24 16 6 -0.02 0.01 0.02 -0.03 0.00 0.01 -0.03 0.02 0.02 17 1 -0.02 -0.03 -0.06 0.06 0.01 0.02 0.01 -0.04 -0.06 18 1 0.02 -0.06 0.01 0.07 0.03 -0.04 0.07 -0.07 -0.01 19 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 -0.02 0.00 20 1 -0.05 -0.11 -0.06 -0.08 -0.03 -0.06 -0.05 0.09 0.00 21 1 -0.10 -0.05 0.04 -0.09 -0.02 -0.03 0.04 0.04 -0.07 22 6 0.02 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.02 23 1 -0.25 0.10 0.07 -0.08 0.05 -0.01 0.13 0.03 -0.13 24 1 -0.18 -0.11 -0.18 -0.05 0.01 -0.08 0.08 0.15 0.00 25 6 0.01 0.02 -0.03 0.02 0.03 -0.03 -0.02 -0.01 0.01 26 1 0.11 -0.11 0.17 0.08 -0.12 0.15 -0.09 0.10 -0.14 27 1 -0.13 0.05 0.18 -0.13 0.02 0.16 0.12 -0.02 -0.17 28 6 0.00 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.02 0.03 29 1 -0.20 -0.12 0.13 -0.27 -0.15 0.17 0.15 0.08 -0.13 30 1 0.07 -0.27 -0.01 0.09 -0.36 -0.01 -0.08 0.23 -0.03 58 59 60 A A A Frequencies -- 1300.6044 1308.4356 1317.6779 Red. masses -- 1.4719 1.4797 1.5832 Frc consts -- 1.4670 1.4925 1.6196 IR Inten -- 1.6930 6.9977 18.0564 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.03 2 6 0.05 0.03 -0.03 -0.03 -0.03 0.01 0.02 0.00 -0.01 3 6 0.00 0.05 0.04 -0.01 -0.04 -0.03 -0.05 0.01 0.02 4 6 -0.06 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 5 1 0.01 -0.04 0.02 -0.01 -0.01 0.00 -0.02 0.06 -0.07 6 1 -0.19 -0.20 0.04 0.51 0.40 -0.08 0.02 0.02 -0.01 7 6 -0.05 0.00 0.03 -0.03 0.06 0.06 -0.03 0.02 0.03 8 1 0.05 -0.06 -0.07 0.07 0.00 -0.06 0.05 -0.04 -0.05 9 1 0.02 -0.01 -0.04 0.04 0.02 0.00 0.02 0.00 -0.04 10 6 0.02 -0.04 0.02 0.02 -0.12 -0.04 0.03 -0.04 -0.02 11 1 -0.13 0.19 -0.31 -0.06 0.24 0.01 -0.07 0.24 -0.07 12 1 0.24 0.21 -0.09 0.03 0.27 0.03 0.05 0.17 0.01 13 6 -0.03 -0.06 0.03 0.01 0.07 0.01 -0.06 -0.08 0.04 14 1 -0.14 0.22 -0.26 -0.16 0.01 -0.06 0.15 0.31 -0.17 15 1 -0.04 0.34 0.12 -0.11 -0.07 0.08 0.15 0.28 -0.03 16 6 0.06 -0.02 -0.04 0.08 -0.02 -0.03 0.01 0.02 -0.01 17 1 0.01 0.01 0.02 -0.36 0.08 0.11 0.15 -0.02 -0.04 18 1 -0.04 -0.01 0.02 -0.36 0.08 0.18 0.07 -0.03 -0.04 19 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.09 0.05 0.03 20 1 0.19 -0.02 0.11 -0.02 0.04 0.00 -0.18 -0.11 -0.16 21 1 0.10 0.00 0.10 0.01 0.01 -0.03 -0.25 -0.05 -0.04 22 6 0.01 0.06 -0.06 0.00 0.00 0.01 -0.01 -0.06 0.04 23 1 -0.02 -0.20 0.25 0.02 0.02 -0.04 -0.13 0.21 -0.16 24 1 0.00 -0.24 0.19 0.01 0.04 -0.01 -0.06 0.14 -0.22 25 6 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.06 -0.02 26 1 0.08 -0.03 0.08 0.03 0.04 0.00 -0.18 -0.18 -0.04 27 1 -0.07 0.03 0.14 0.03 0.04 0.00 -0.09 -0.22 -0.08 28 6 -0.02 0.01 -0.05 0.00 0.00 0.00 0.02 -0.01 0.09 29 1 -0.02 0.00 0.12 0.00 0.00 0.03 -0.03 -0.01 -0.27 30 1 0.08 -0.07 0.09 0.01 0.00 0.01 -0.14 0.04 -0.18 61 62 63 A A A Frequencies -- 1330.5154 1340.1212 1352.9954 Red. masses -- 1.5227 1.6775 2.1164 Frc consts -- 1.5882 1.7750 2.2826 IR Inten -- 11.4014 11.4412 10.5820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.01 -0.02 0.01 0.04 -0.05 0.03 2 6 -0.01 -0.01 0.00 0.05 -0.01 -0.05 0.06 0.05 -0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.08 0.07 4 6 0.03 -0.01 -0.01 -0.01 0.01 -0.01 -0.11 -0.03 -0.01 5 1 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.02 6 1 0.04 0.06 -0.02 0.27 0.15 -0.05 -0.37 -0.30 0.07 7 6 0.00 0.01 0.01 -0.14 0.00 0.15 0.00 -0.03 -0.03 8 1 0.02 -0.01 -0.01 0.29 -0.10 -0.30 -0.08 0.00 0.07 9 1 -0.01 0.00 0.00 0.28 -0.11 -0.39 -0.07 0.01 0.07 10 6 0.02 -0.02 -0.01 0.01 0.10 0.00 -0.02 0.01 0.02 11 1 -0.03 0.14 0.00 0.07 -0.45 -0.24 0.01 -0.08 0.00 12 1 0.00 0.08 0.02 0.08 -0.32 -0.12 -0.01 -0.03 0.00 13 6 -0.03 -0.06 0.02 0.02 -0.01 -0.01 0.02 0.07 -0.01 14 1 0.18 0.21 -0.08 -0.03 -0.09 0.04 -0.29 -0.26 0.07 15 1 0.12 0.16 -0.05 -0.03 -0.04 0.01 -0.16 -0.16 0.08 16 6 -0.04 0.04 0.02 0.00 -0.01 0.00 0.12 -0.09 -0.07 17 1 0.17 -0.03 -0.06 0.02 -0.01 -0.01 -0.25 0.04 0.09 18 1 0.12 -0.03 -0.06 0.03 0.00 -0.01 -0.20 0.04 0.08 19 6 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.08 0.02 20 1 -0.08 0.00 -0.05 -0.03 -0.01 -0.02 -0.10 -0.05 -0.11 21 1 -0.02 0.00 -0.02 -0.05 -0.01 -0.01 -0.19 -0.03 -0.03 22 6 0.01 -0.03 0.06 0.00 -0.01 0.01 0.01 -0.05 0.05 23 1 0.05 0.19 -0.24 -0.01 0.04 -0.04 -0.07 0.25 -0.22 24 1 0.00 0.18 -0.13 -0.01 0.03 -0.03 -0.05 0.16 -0.20 25 6 -0.07 -0.09 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.00 26 1 0.25 0.36 0.00 0.02 0.03 0.00 0.06 0.11 -0.01 27 1 0.29 0.43 -0.02 0.03 0.04 0.00 0.11 0.15 -0.03 28 6 -0.02 0.03 -0.11 0.00 0.01 -0.01 -0.01 0.02 -0.03 29 1 0.03 0.03 0.25 0.00 0.00 -0.02 0.01 0.02 -0.04 30 1 0.15 0.00 0.20 0.00 0.00 0.01 0.03 0.02 0.05 64 65 66 A A A Frequencies -- 1426.2386 1526.9742 1640.7680 Red. masses -- 5.8209 7.5255 10.1558 Frc consts -- 6.9763 10.3383 16.1087 IR Inten -- 1.5448 19.0652 19.0735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.38 -0.04 0.00 0.19 -0.02 0.01 -0.07 0.02 2 6 0.15 0.08 0.00 -0.27 -0.34 -0.06 -0.15 -0.26 -0.05 3 6 -0.16 -0.04 -0.01 0.31 0.36 0.10 -0.40 0.38 0.24 4 6 0.17 -0.41 -0.05 -0.21 -0.25 -0.01 0.54 0.14 -0.05 5 1 -0.26 -0.07 0.07 -0.04 -0.09 0.10 0.03 0.13 -0.10 6 1 -0.16 0.05 -0.08 0.36 -0.05 -0.02 -0.15 -0.10 -0.10 7 6 -0.04 -0.02 0.03 0.05 0.05 -0.02 0.05 0.04 -0.01 8 1 -0.03 -0.04 0.05 0.11 0.05 -0.16 0.07 0.02 -0.08 9 1 -0.08 -0.02 0.00 0.21 0.00 -0.08 0.10 0.00 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.07 -0.04 -0.01 0.06 0.04 0.00 0.03 0.02 12 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 13 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 14 1 -0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.06 -0.06 -0.01 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.01 16 6 0.01 0.00 -0.02 -0.02 -0.05 0.00 0.09 -0.11 -0.08 17 1 -0.11 0.04 0.04 0.19 -0.11 -0.15 0.02 -0.05 -0.11 18 1 -0.11 0.01 0.05 0.19 -0.09 -0.07 0.05 -0.10 0.01 19 6 0.00 0.05 0.04 0.06 0.08 0.00 -0.13 -0.10 0.00 20 1 -0.02 -0.02 0.00 0.07 0.05 0.04 -0.10 -0.11 -0.07 21 1 0.40 0.13 0.05 0.09 0.04 0.00 0.01 -0.03 0.02 22 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 23 1 -0.02 0.04 -0.04 -0.03 0.06 -0.04 0.02 -0.07 0.03 24 1 0.01 0.01 0.01 -0.01 0.02 -0.03 0.01 -0.02 0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 28 6 0.05 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 29 1 -0.01 -0.03 0.45 0.01 0.01 0.10 -0.01 -0.01 -0.01 30 1 0.04 -0.03 0.01 0.03 0.00 0.05 0.00 0.00 -0.02 67 68 69 A A A Frequencies -- 2660.7252 2663.6060 2665.2264 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5001 4.5090 4.5168 IR Inten -- 12.1684 2.4856 15.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.04 -0.03 0.05 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.47 -0.10 -0.42 0.01 0.00 0.01 -0.11 -0.02 -0.09 9 1 -0.08 0.55 -0.19 0.00 -0.01 0.00 -0.02 0.13 -0.05 10 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.26 0.07 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.01 12 1 0.19 -0.07 0.31 0.00 0.00 0.00 -0.03 0.01 -0.05 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 14 1 0.03 -0.05 -0.05 0.01 -0.02 -0.02 -0.16 0.22 0.25 15 1 -0.07 0.02 -0.10 -0.02 0.01 -0.02 0.26 -0.08 0.35 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.06 17 1 0.00 -0.05 0.03 0.00 -0.04 0.02 0.02 0.46 -0.25 18 1 0.03 0.02 0.06 0.02 0.01 0.04 -0.27 -0.15 -0.49 19 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.10 0.06 -0.17 0.01 0.01 -0.02 21 1 0.00 0.00 0.00 0.06 -0.20 -0.08 0.01 -0.03 -0.01 22 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.16 0.22 0.19 0.02 0.03 0.02 24 1 0.00 0.00 0.00 -0.32 0.17 0.21 -0.03 0.02 0.02 25 6 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.29 -0.21 -0.32 0.01 -0.01 -0.02 27 1 0.00 0.00 0.00 0.26 -0.18 0.24 0.01 -0.01 0.01 28 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.16 0.29 0.01 -0.01 0.02 0.00 30 1 0.00 0.00 0.00 -0.27 -0.08 0.16 -0.02 -0.01 0.01 70 71 72 A A A Frequencies -- 2670.4331 2678.0999 2684.6824 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2476 12.2184 20.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.02 -0.05 0.00 0.00 0.00 0.05 -0.03 -0.06 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.17 0.04 0.16 -0.02 0.00 -0.02 9 1 0.00 0.01 0.00 0.04 -0.28 0.10 -0.01 0.04 -0.01 10 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.01 0.00 0.00 11 1 -0.01 0.00 0.00 0.41 0.11 -0.14 -0.08 -0.02 0.02 12 1 -0.01 0.00 -0.01 0.25 -0.08 0.41 -0.03 0.01 -0.06 13 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 14 1 -0.01 0.01 0.01 0.12 -0.17 -0.19 0.05 -0.07 -0.08 15 1 0.01 0.00 0.01 -0.20 0.06 -0.26 -0.06 0.02 -0.08 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 0.01 17 1 0.00 0.01 0.00 0.01 0.30 -0.17 0.00 0.06 -0.03 18 1 0.00 0.00 -0.01 -0.15 -0.08 -0.27 -0.02 -0.01 -0.04 19 6 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 0.04 20 1 -0.19 -0.10 0.32 -0.01 0.00 0.01 0.20 0.11 -0.34 21 1 -0.11 0.35 0.13 0.00 0.01 0.00 0.11 -0.34 -0.12 22 6 -0.01 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 23 1 -0.18 -0.25 -0.22 0.00 0.00 0.00 -0.08 -0.12 -0.10 24 1 0.30 -0.15 -0.19 0.00 0.00 0.00 0.16 -0.09 -0.10 25 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 26 1 0.14 -0.10 -0.16 0.01 -0.01 -0.01 -0.20 0.15 0.23 27 1 0.17 -0.11 0.15 0.01 -0.01 0.01 -0.21 0.14 -0.19 28 6 0.04 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.02 29 1 -0.18 0.33 0.01 0.00 0.00 0.00 -0.18 0.35 0.01 30 1 -0.31 -0.10 0.19 0.00 0.00 0.00 -0.36 -0.11 0.22 73 74 75 A A A Frequencies -- 2686.2349 2690.6671 2734.0104 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7093 IR Inten -- 53.8022 76.3347 70.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.04 -0.03 -0.06 0.11 -0.07 -0.14 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.22 0.44 0.78 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.09 0.02 0.08 0.01 0.00 0.00 -0.13 -0.02 -0.12 9 1 0.03 -0.18 0.06 0.00 -0.01 0.01 0.04 -0.19 0.07 10 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.41 0.11 -0.13 0.04 0.01 -0.01 0.02 0.01 0.00 12 1 0.18 -0.06 0.29 0.01 -0.01 0.02 -0.02 0.01 -0.03 13 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.21 0.30 0.35 -0.01 0.02 0.02 0.00 0.00 0.00 15 1 0.24 -0.08 0.32 0.01 0.00 0.02 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.26 0.14 0.00 -0.03 0.01 0.00 0.00 0.00 18 1 0.11 0.06 0.20 0.01 0.00 0.01 0.00 0.00 0.01 19 6 -0.01 0.01 0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 20 1 0.06 0.03 -0.10 -0.19 -0.10 0.33 0.00 0.00 0.00 21 1 0.03 -0.09 -0.03 -0.10 0.30 0.11 0.00 0.01 0.00 22 6 0.00 0.01 0.01 0.01 -0.04 -0.03 0.00 0.00 0.00 23 1 -0.03 -0.05 -0.04 0.21 0.30 0.26 0.01 0.01 0.01 24 1 0.06 -0.03 -0.04 -0.28 0.14 0.17 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.01 26 1 -0.03 0.02 0.03 -0.19 0.13 0.22 -0.05 0.03 0.04 27 1 -0.03 0.02 -0.03 -0.27 0.18 -0.24 0.07 -0.04 0.05 28 6 0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.01 0.00 29 1 -0.03 0.06 0.00 -0.11 0.21 0.01 0.06 -0.09 -0.01 30 1 -0.06 -0.02 0.04 -0.23 -0.07 0.14 -0.05 -0.01 0.03 76 77 78 A A A Frequencies -- 2735.6686 2739.8774 2741.4210 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6237 4.6234 4.6418 IR Inten -- 86.8204 20.2096 50.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.08 -0.06 -0.11 -0.01 0.01 0.02 -0.10 0.07 0.14 6 1 -0.05 0.10 0.18 0.02 -0.05 -0.09 -0.01 0.01 0.02 7 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.49 0.07 0.45 -0.02 0.00 -0.02 -0.04 -0.01 -0.03 9 1 -0.13 0.61 -0.25 0.00 -0.02 0.01 0.01 -0.04 0.02 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.11 0.03 -0.03 0.02 0.00 0.00 0.02 0.01 -0.01 12 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.02 0.03 0.03 0.02 -0.03 -0.04 -0.04 0.06 0.08 15 1 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 17 1 0.00 0.06 -0.04 0.00 -0.14 0.09 0.01 0.53 -0.34 18 1 0.03 0.01 0.06 -0.07 -0.03 -0.13 0.28 0.11 0.53 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 22 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.00 23 1 0.01 0.01 0.01 0.17 0.28 0.24 0.11 0.19 0.17 24 1 0.00 0.00 0.00 0.23 -0.14 -0.17 0.20 -0.12 -0.14 25 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 26 1 -0.04 0.03 0.04 -0.35 0.25 0.34 0.02 -0.01 -0.02 27 1 0.05 -0.03 0.04 0.42 -0.28 0.33 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 1 0.03 -0.06 0.00 -0.03 0.06 0.00 -0.06 0.10 0.01 30 1 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.08 0.02 -0.04 79 80 81 A A A Frequencies -- 2742.0234 2743.3213 2745.4386 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6562 4.6352 4.6793 IR Inten -- 10.5864 46.7258 69.4584 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 0.05 0.10 0.05 -0.03 -0.07 0.25 -0.18 -0.35 6 1 -0.03 0.06 0.11 0.01 -0.02 -0.05 0.05 -0.10 -0.17 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.05 0.01 0.04 -0.04 -0.01 -0.03 -0.05 -0.01 -0.04 9 1 -0.01 0.05 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.02 10 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.00 0.00 11 1 -0.06 -0.02 0.02 0.52 0.13 -0.13 -0.08 -0.02 0.02 12 1 0.04 -0.01 0.05 -0.27 0.07 -0.38 0.04 -0.01 0.05 13 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 14 1 0.00 0.00 0.00 0.19 -0.29 -0.36 -0.04 0.07 0.08 15 1 -0.01 0.00 -0.01 0.23 -0.06 0.34 -0.05 0.01 -0.08 16 6 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 -0.22 0.14 0.00 0.01 -0.01 0.00 0.06 -0.04 18 1 -0.12 -0.05 -0.22 0.02 0.01 0.04 0.03 0.01 0.06 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 20 1 0.04 0.02 -0.08 0.00 0.00 0.00 -0.10 -0.04 0.17 21 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.08 -0.21 -0.09 22 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 23 1 0.20 0.33 0.29 0.02 0.04 0.03 0.06 0.10 0.09 24 1 0.39 -0.23 -0.28 0.05 -0.03 -0.04 0.13 -0.08 -0.09 25 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.01 26 1 0.26 -0.18 -0.25 0.05 -0.04 -0.05 0.05 -0.04 -0.05 27 1 -0.24 0.16 -0.18 -0.05 0.03 -0.04 -0.01 0.01 -0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 29 1 -0.03 0.04 0.00 0.05 -0.08 0.00 0.29 -0.48 -0.03 30 1 0.05 0.01 -0.03 -0.06 -0.01 0.03 -0.38 -0.08 0.22 82 83 84 A A A Frequencies -- 2747.4441 2748.9654 2751.8163 Red. masses -- 1.0542 1.0483 1.0655 Frc consts -- 4.6885 4.6673 4.7540 IR Inten -- 29.2660 15.9735 65.0202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.02 -0.02 -0.03 -0.02 0.01 0.02 -0.42 0.30 0.60 6 1 -0.01 0.02 0.04 -0.02 0.04 0.07 -0.03 0.06 0.10 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.01 0.05 0.02 0.00 0.02 0.03 0.00 0.03 9 1 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.04 -0.02 10 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.40 -0.10 0.10 0.03 0.01 -0.01 0.02 0.00 0.00 12 1 0.29 -0.08 0.41 -0.01 0.00 -0.02 0.00 0.00 -0.01 13 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.27 -0.35 0.01 -0.02 -0.02 0.01 -0.01 -0.02 15 1 0.30 -0.09 0.45 0.01 0.00 0.01 0.01 0.00 0.02 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.03 0.02 18 1 0.06 0.03 0.11 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 19 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.01 0.00 20 1 -0.01 0.00 0.01 -0.32 -0.13 0.54 -0.06 -0.02 0.10 21 1 0.00 -0.01 0.00 0.21 -0.58 -0.26 0.03 -0.09 -0.04 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.02 -0.03 -0.03 24 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.01 0.01 0.03 -0.02 -0.03 -0.03 0.02 0.03 27 1 0.01 0.00 0.01 -0.04 0.02 -0.03 0.03 -0.02 0.02 28 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.03 -0.02 29 1 0.01 -0.02 0.00 -0.13 0.21 0.01 0.17 -0.28 -0.02 30 1 -0.01 0.00 0.01 0.20 0.04 -0.12 -0.38 -0.09 0.23 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1041.099242707.643153027.42147 X 1.00000 0.00234 -0.00051 Y -0.00233 0.99997 0.00707 Z 0.00052 -0.00707 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08319 0.03199 0.02861 Rotational constants (GHZ): 1.73350 0.66654 0.59613 1 imaginary frequencies ignored. Zero-point vibrational energy 661250.5 (Joules/Mol) 158.04267 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.60 121.14 143.43 230.77 272.33 (Kelvin) 310.47 360.69 457.64 542.24 599.78 647.92 681.45 731.24 785.76 846.71 956.30 1048.72 1121.08 1164.80 1188.53 1210.64 1274.70 1307.35 1325.19 1338.44 1345.60 1382.96 1469.16 1486.17 1492.54 1521.30 1549.49 1574.55 1588.91 1594.76 1613.32 1648.42 1656.52 1670.48 1677.85 1690.18 1701.23 1727.69 1744.59 1769.19 1778.87 1788.92 1806.72 1813.62 1823.23 1836.61 1843.94 1849.35 1852.32 1854.32 1860.04 1871.28 1882.54 1895.84 1914.31 1928.13 1946.66 2052.04 2196.97 2360.70 3828.19 3832.33 3834.66 3842.15 3853.18 3862.65 3864.89 3871.26 3933.63 3936.01 3942.07 3944.29 3945.16 3947.02 3950.07 3952.95 3955.14 3959.24 Zero-point correction= 0.251857 (Hartree/Particle) Thermal correction to Energy= 0.262807 Thermal correction to Enthalpy= 0.263751 Thermal correction to Gibbs Free Energy= 0.215135 Sum of electronic and zero-point Energies= 0.342223 Sum of electronic and thermal Energies= 0.353173 Sum of electronic and thermal Enthalpies= 0.354117 Sum of electronic and thermal Free Energies= 0.305500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.428 102.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.137 38.467 30.640 Vibration 1 0.596 1.976 4.693 Vibration 2 0.601 1.960 3.791 Vibration 3 0.604 1.949 3.460 Vibration 4 0.622 1.891 2.545 Vibration 5 0.633 1.855 2.235 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.762 1.726 Vibration 8 0.704 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.110959D-98 -98.954837 -227.851933 Total V=0 0.778231D+17 16.891109 38.893215 Vib (Bot) 0.130751-112 -112.883556 -259.923993 Vib (Bot) 1 0.388142D+01 0.588991 1.356202 Vib (Bot) 2 0.244439D+01 0.388170 0.893794 Vib (Bot) 3 0.205875D+01 0.313603 0.722097 Vib (Bot) 4 0.126027D+01 0.100463 0.231325 Vib (Bot) 5 0.105768D+01 0.024352 0.056074 Vib (Bot) 6 0.918250D+00 -0.037039 -0.085286 Vib (Bot) 7 0.778286D+00 -0.108861 -0.250661 Vib (Bot) 8 0.591680D+00 -0.227913 -0.524789 Vib (Bot) 9 0.480797D+00 -0.318039 -0.732311 Vib (Bot) 10 0.422216D+00 -0.374466 -0.862239 Vib (Bot) 11 0.380708D+00 -0.419408 -0.965722 Vib (Bot) 12 0.355040D+00 -0.449723 -1.035526 Vib (Bot) 13 0.321010D+00 -0.493482 -1.136284 Vib (Bot) 14 0.288418D+00 -0.539978 -1.243346 Vib (Bot) 15 0.256732D+00 -0.590520 -1.359722 Vib (V=0) 0.917044D+03 2.962390 6.821155 Vib (V=0) 1 0.441350D+01 0.644783 1.484667 Vib (V=0) 2 0.299500D+01 0.476397 1.096944 Vib (V=0) 3 0.261859D+01 0.418068 0.962637 Vib (V=0) 4 0.185583D+01 0.268538 0.618333 Vib (V=0) 5 0.166990D+01 0.222692 0.512767 Vib (V=0) 6 0.154555D+01 0.189084 0.435382 Vib (V=0) 7 0.142506D+01 0.153832 0.354211 Vib (V=0) 8 0.127465D+01 0.105392 0.242673 Vib (V=0) 9 0.119366D+01 0.076881 0.177025 Vib (V=0) 10 0.115442D+01 0.062364 0.143598 Vib (V=0) 11 0.112844D+01 0.052479 0.120837 Vib (V=0) 12 0.111323D+01 0.046586 0.107267 Vib (V=0) 13 0.109418D+01 0.039088 0.090003 Vib (V=0) 14 0.107722D+01 0.032305 0.074385 Vib (V=0) 15 0.106206D+01 0.026149 0.060210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104574D+07 6.019425 13.860237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006513 -0.000010261 -0.000002107 2 6 -0.000007027 0.000002064 -0.000008033 3 6 0.000014072 0.000001775 0.000013097 4 6 -0.000020922 0.000017570 0.000011642 5 1 0.000001604 0.000000891 -0.000000389 6 1 -0.000003981 -0.000005414 -0.000002337 7 6 0.000003358 -0.000004303 -0.000003769 8 1 0.000000524 -0.000000393 -0.000000331 9 1 -0.000000017 -0.000000278 -0.000000077 10 6 -0.000001105 -0.000001873 0.000002482 11 1 -0.000000414 -0.000000070 0.000000394 12 1 0.000000352 0.000000051 0.000000703 13 6 0.000001952 0.000002990 -0.000002931 14 1 0.000000722 0.000000010 0.000000464 15 1 -0.000000363 0.000000858 0.000000527 16 6 0.000002503 -0.000000939 -0.000004693 17 1 0.000001405 0.000000038 -0.000000833 18 1 -0.000000691 0.000000321 -0.000000427 19 6 0.000002365 -0.000005561 -0.000002679 20 1 -0.000000107 -0.000001390 -0.000000338 21 1 0.000000299 0.000000538 -0.000000335 22 6 -0.000001114 -0.000002131 -0.000003059 23 1 -0.000001955 0.000000069 0.000001320 24 1 0.000001294 0.000001522 0.000001223 25 6 0.000000427 0.000001194 -0.000000375 26 1 0.000000830 0.000000601 0.000000581 27 1 0.000000249 -0.000000654 -0.000000510 28 6 -0.000001079 0.000002380 0.000000731 29 1 -0.000000063 -0.000000153 -0.000000334 30 1 0.000000369 0.000000547 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020922 RMS 0.000004442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011649 RMS 0.000002247 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 --- -0.21570 0.00098 0.00128 0.00188 0.00292 Eigenvalues --- 0.00792 0.01002 0.01352 0.01460 0.02038 Eigenvalues --- 0.02161 0.02629 0.02911 0.03030 0.03057 Eigenvalues --- 0.03068 0.03126 0.03229 0.03350 0.03391 Eigenvalues --- 0.03426 0.03502 0.03897 0.03921 0.04270 Eigenvalues --- 0.04522 0.04578 0.05712 0.05927 0.06344 Eigenvalues --- 0.06483 0.06618 0.06718 0.06834 0.07035 Eigenvalues --- 0.07296 0.07424 0.07522 0.07627 0.07880 Eigenvalues --- 0.08423 0.09249 0.09503 0.09688 0.09859 Eigenvalues --- 0.10864 0.11578 0.14027 0.15241 0.15793 Eigenvalues --- 0.16144 0.17059 0.17820 0.24028 0.24364 Eigenvalues --- 0.24483 0.24842 0.25285 0.25370 0.25392 Eigenvalues --- 0.25401 0.25450 0.25473 0.25484 0.25556 Eigenvalues --- 0.26147 0.26303 0.26975 0.27053 0.27457 Eigenvalues --- 0.27600 0.30152 0.31992 0.32569 0.33756 Eigenvalues --- 0.35446 0.35942 0.36487 0.38815 0.41867 Eigenvalues --- 0.43845 0.44784 0.53227 0.67657 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 R7 1 0.44936 0.37832 -0.33492 -0.28269 0.26262 D3 R4 D11 R1 D4 1 0.22689 -0.21467 0.17353 -0.17317 0.14260 Angle between quadratic step and forces= 77.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011190 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 0.00001 0.00000 0.00003 0.00003 2.70934 R2 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R3 2.82813 0.00000 0.00000 -0.00001 -0.00001 2.82812 R4 2.65185 0.00001 0.00000 0.00002 0.00002 2.65187 R5 2.05221 0.00000 0.00000 0.00000 0.00000 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63436 -0.00001 0.00000 -0.00004 -0.00004 2.63432 R8 2.82253 -0.00001 0.00000 -0.00002 -0.00002 2.82251 R9 2.80060 0.00000 0.00000 -0.00002 -0.00002 2.80058 R10 2.09794 0.00000 0.00000 0.00000 0.00000 2.09793 R11 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R12 2.90782 0.00000 0.00000 0.00001 0.00001 2.90783 R13 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R14 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R15 2.90279 0.00000 0.00000 0.00001 0.00001 2.90280 R16 2.08741 0.00000 0.00000 0.00000 0.00000 2.08742 R17 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R18 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 R19 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R20 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R21 2.08798 0.00000 0.00000 0.00001 0.00001 2.08798 R22 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R23 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R24 2.08520 0.00000 0.00000 0.00001 0.00001 2.08521 R25 2.08968 0.00000 0.00000 -0.00001 -0.00001 2.08968 R26 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R27 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R28 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R29 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R30 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R31 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 A1 2.11474 0.00000 0.00000 -0.00001 -0.00001 2.11474 A2 1.94718 0.00000 0.00000 -0.00003 -0.00003 1.94715 A3 2.04674 0.00000 0.00000 0.00001 0.00001 2.04675 A4 2.14972 0.00001 0.00000 0.00005 0.00005 2.14977 A5 2.10352 0.00000 0.00000 -0.00001 -0.00001 2.10351 A6 2.01100 -0.00001 0.00000 -0.00003 -0.00003 2.01097 A7 1.88576 0.00001 0.00000 0.00002 0.00002 1.88578 A8 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 A9 2.22797 -0.00001 0.00000 0.00000 0.00000 2.22797 A10 1.86879 0.00000 0.00000 0.00000 0.00000 1.86879 A11 2.01443 -0.00001 0.00000 -0.00007 -0.00007 2.01436 A12 2.33878 0.00000 0.00000 0.00010 0.00010 2.33889 A13 1.91155 0.00000 0.00000 0.00001 0.00001 1.91156 A14 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A15 1.96548 0.00000 0.00000 -0.00001 -0.00001 1.96547 A16 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A17 1.91442 0.00000 0.00000 0.00001 0.00001 1.91443 A18 1.91624 0.00000 0.00000 0.00000 0.00000 1.91624 A19 1.91917 0.00000 0.00000 0.00000 0.00000 1.91918 A20 1.91268 0.00000 0.00000 0.00000 0.00000 1.91267 A21 1.93929 0.00000 0.00000 0.00002 0.00002 1.93931 A22 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A23 1.92353 0.00000 0.00000 -0.00001 -0.00001 1.92352 A24 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91058 A25 1.92384 0.00000 0.00000 -0.00002 -0.00002 1.92382 A26 1.91196 0.00000 0.00000 0.00001 0.00001 1.91196 A27 1.93743 0.00000 0.00000 0.00001 0.00001 1.93744 A28 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 A29 1.91938 0.00000 0.00000 -0.00001 -0.00001 1.91937 A30 1.91384 0.00000 0.00000 0.00001 0.00001 1.91384 A31 1.94631 0.00000 0.00000 -0.00001 -0.00001 1.94630 A32 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A33 1.90933 0.00000 0.00000 0.00002 0.00002 1.90934 A34 1.92259 0.00000 0.00000 0.00001 0.00001 1.92260 A35 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A36 1.84896 0.00000 0.00000 -0.00001 -0.00001 1.84896 A37 1.96916 0.00000 0.00000 -0.00004 -0.00004 1.96911 A38 1.94164 0.00000 0.00000 0.00002 0.00002 1.94167 A39 1.83707 0.00000 0.00000 0.00003 0.00003 1.83710 A40 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A41 1.92025 0.00000 0.00000 -0.00001 -0.00001 1.92024 A42 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A43 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A44 1.89131 0.00000 0.00000 0.00001 0.00001 1.89132 A45 2.00286 0.00000 0.00000 0.00005 0.00005 2.00291 A46 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A47 1.90073 0.00000 0.00000 -0.00004 -0.00004 1.90068 A48 1.89597 0.00000 0.00000 0.00002 0.00002 1.89599 A49 1.89150 0.00000 0.00000 -0.00001 -0.00001 1.89148 A50 1.89952 0.00000 0.00000 -0.00002 -0.00002 1.89951 A51 2.01438 0.00000 0.00000 0.00005 0.00005 2.01443 A52 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A53 1.88404 0.00000 0.00000 0.00000 0.00000 1.88403 A54 1.90386 0.00000 0.00000 -0.00002 -0.00002 1.90384 A55 1.84997 0.00000 0.00000 0.00001 0.00001 1.84998 A56 1.93550 0.00000 0.00000 0.00001 0.00001 1.93551 A57 1.98311 0.00000 0.00000 -0.00001 -0.00001 1.98310 A58 1.93184 0.00000 0.00000 0.00000 0.00000 1.93185 A59 1.90706 0.00000 0.00000 -0.00001 -0.00001 1.90704 A60 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 D1 2.30536 0.00000 0.00000 0.00002 0.00002 2.30538 D2 -1.15199 0.00000 0.00000 0.00014 0.00014 -1.15185 D3 -1.45466 0.00000 0.00000 -0.00001 -0.00001 -1.45468 D4 1.37117 0.00000 0.00000 0.00011 0.00011 1.37128 D5 -0.73458 0.00000 0.00000 -0.00010 -0.00010 -0.73468 D6 -2.83220 0.00000 0.00000 -0.00011 -0.00011 -2.83232 D7 1.35984 0.00000 0.00000 -0.00012 -0.00012 1.35973 D8 1.81491 0.00000 0.00000 -0.00014 -0.00014 1.81477 D9 -0.28271 0.00000 0.00000 -0.00016 -0.00016 -0.28287 D10 -2.37385 0.00000 0.00000 -0.00016 -0.00016 -2.37401 D11 -0.73653 0.00000 0.00000 0.00002 0.00002 -0.73650 D12 2.53359 0.00000 0.00000 -0.00012 -0.00012 2.53347 D13 2.62304 0.00000 0.00000 -0.00003 -0.00003 2.62301 D14 -0.39003 0.00000 0.00000 -0.00017 -0.00017 -0.39020 D15 2.12018 0.00000 0.00000 0.00015 0.00015 2.12033 D16 -2.15001 0.00000 0.00000 0.00015 0.00015 -2.14986 D17 -0.01504 0.00000 0.00000 0.00015 0.00015 -0.01489 D18 -0.81997 0.00000 0.00000 0.00010 0.00010 -0.81987 D19 1.19303 0.00000 0.00000 0.00010 0.00010 1.19312 D20 -2.95519 0.00000 0.00000 0.00009 0.00009 -2.95510 D21 -0.38829 0.00000 0.00000 -0.00005 -0.00005 -0.38834 D22 -3.12934 0.00000 0.00000 -0.00015 -0.00015 -3.12949 D23 2.61841 0.00000 0.00000 0.00010 0.00010 2.61851 D24 -0.12264 0.00000 0.00000 0.00000 0.00000 -0.12264 D25 0.02338 0.00000 0.00000 0.00010 0.00010 0.02348 D26 -2.11140 0.00000 0.00000 0.00010 0.00010 -2.11130 D27 2.15065 0.00000 0.00000 0.00011 0.00011 2.15076 D28 -2.96367 0.00000 0.00000 -0.00007 -0.00007 -2.96374 D29 1.18473 0.00000 0.00000 -0.00007 -0.00007 1.18466 D30 -0.83641 0.00000 0.00000 -0.00006 -0.00006 -0.83647 D31 1.42982 0.00000 0.00000 -0.00020 -0.00020 1.42962 D32 -2.76303 0.00000 0.00000 -0.00021 -0.00021 -2.76325 D33 -0.66439 0.00000 0.00000 -0.00018 -0.00018 -0.66457 D34 -2.13718 0.00000 0.00000 -0.00008 -0.00008 -2.13726 D35 -0.04684 0.00000 0.00000 -0.00009 -0.00009 -0.04694 D36 2.05180 0.00000 0.00000 -0.00006 -0.00006 2.05174 D37 2.86588 0.00000 0.00000 -0.00008 -0.00008 2.86580 D38 -1.38222 0.00000 0.00000 -0.00008 -0.00008 -1.38230 D39 0.73149 0.00000 0.00000 -0.00008 -0.00008 0.73140 D40 0.73228 0.00000 0.00000 -0.00009 -0.00009 0.73219 D41 2.76737 0.00000 0.00000 -0.00009 -0.00009 2.76728 D42 -1.40211 0.00000 0.00000 -0.00009 -0.00009 -1.40220 D43 -1.28701 0.00000 0.00000 -0.00009 -0.00009 -1.28710 D44 0.74807 0.00000 0.00000 -0.00009 -0.00009 0.74799 D45 2.86178 0.00000 0.00000 -0.00009 -0.00009 2.86169 D46 3.05755 0.00000 0.00000 0.00004 0.00004 3.05759 D47 1.02153 0.00000 0.00000 0.00004 0.00004 1.02158 D48 -1.09455 0.00000 0.00000 0.00002 0.00002 -1.09453 D49 0.92568 0.00000 0.00000 0.00003 0.00003 0.92572 D50 -1.11033 0.00000 0.00000 0.00004 0.00004 -1.11030 D51 3.05677 0.00000 0.00000 0.00002 0.00002 3.05678 D52 -1.11070 0.00000 0.00000 0.00004 0.00004 -1.11066 D53 3.13647 0.00000 0.00000 0.00004 0.00004 3.13651 D54 1.02038 0.00000 0.00000 0.00002 0.00002 1.02040 D55 0.69965 0.00000 0.00000 -0.00004 -0.00004 0.69961 D56 2.82984 0.00000 0.00000 -0.00005 -0.00005 2.82979 D57 -1.42171 0.00000 0.00000 -0.00005 -0.00005 -1.42176 D58 2.83332 0.00000 0.00000 -0.00006 -0.00006 2.83327 D59 -1.31968 0.00000 0.00000 -0.00007 -0.00007 -1.31975 D60 0.71196 0.00000 0.00000 -0.00007 -0.00007 0.71189 D61 -1.41533 0.00000 0.00000 -0.00006 -0.00006 -1.41539 D62 0.71486 0.00000 0.00000 -0.00007 -0.00007 0.71478 D63 2.74649 0.00000 0.00000 -0.00007 -0.00007 2.74642 D64 -2.54124 0.00000 0.00000 0.00030 0.00030 -2.54093 D65 1.71990 0.00000 0.00000 0.00032 0.00032 1.72022 D66 -0.40215 0.00000 0.00000 0.00026 0.00026 -0.40190 D67 1.61569 0.00000 0.00000 0.00034 0.00034 1.61604 D68 -0.40636 0.00000 0.00000 0.00036 0.00036 -0.40600 D69 -2.52841 0.00000 0.00000 0.00030 0.00030 -2.52812 D70 -0.43915 0.00000 0.00000 0.00035 0.00035 -0.43879 D71 -2.46120 0.00000 0.00000 0.00037 0.00037 -2.46083 D72 1.69993 0.00000 0.00000 0.00031 0.00031 1.70024 D73 -1.19585 0.00000 0.00000 -0.00030 -0.00030 -1.19614 D74 3.06529 0.00000 0.00000 -0.00028 -0.00028 3.06501 D75 0.91867 0.00000 0.00000 -0.00027 -0.00027 0.91839 D76 0.94588 0.00000 0.00000 -0.00034 -0.00034 0.94554 D77 -1.07617 0.00000 0.00000 -0.00032 -0.00032 -1.07648 D78 3.06040 0.00000 0.00000 -0.00031 -0.00031 3.06008 D79 2.96782 0.00000 0.00000 -0.00036 -0.00036 2.96747 D80 0.94578 0.00000 0.00000 -0.00034 -0.00034 0.94544 D81 -1.20084 0.00000 0.00000 -0.00033 -0.00033 -1.20118 D82 -0.29916 0.00000 0.00000 0.00017 0.00017 -0.29899 D83 1.80085 0.00000 0.00000 0.00018 0.00018 1.80104 D84 -2.44253 0.00000 0.00000 0.00018 0.00018 -2.44235 D85 1.81939 0.00000 0.00000 0.00018 0.00018 1.81957 D86 -2.36379 0.00000 0.00000 0.00020 0.00020 -2.36359 D87 -0.32398 0.00000 0.00000 0.00019 0.00019 -0.32379 D88 -2.44348 0.00000 0.00000 0.00017 0.00017 -2.44331 D89 -0.34347 0.00000 0.00000 0.00018 0.00018 -0.34329 D90 1.69633 0.00000 0.00000 0.00018 0.00018 1.69651 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-5.272649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4966 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R5 R(2,6) 1.086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4936 -DE/DX = 0.0 ! ! R9 R(4,19) 1.482 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1102 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1098 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5388 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1071 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5361 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1046 -DE/DX = 0.0 ! ! R17 R(13,15) 1.107 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5384 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1083 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1095 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1049 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1044 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5627 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1034 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1058 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5504 -DE/DX = 0.0 ! ! R27 R(25,26) 1.106 -DE/DX = 0.0 ! ! R28 R(25,27) 1.1031 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5658 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1036 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1042 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.1659 -DE/DX = 0.0 ! ! A2 A(4,1,28) 111.565 -DE/DX = 0.0 ! ! A3 A(5,1,28) 117.2694 -DE/DX = 0.0 ! ! A4 A(3,2,6) 123.1697 -DE/DX = 0.0 ! ! A5 A(3,2,7) 120.523 -DE/DX = 0.0 ! ! A6 A(6,2,7) 115.2218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0462 -DE/DX = 0.0 ! ! A8 A(2,3,16) 123.8274 -DE/DX = 0.0 ! ! A9 A(4,3,16) 127.6534 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.0736 -DE/DX = 0.0 ! ! A11 A(1,4,19) 115.4181 -DE/DX = 0.0 ! ! A12 A(3,4,19) 134.0025 -DE/DX = 0.0 ! ! A13 A(2,7,8) 109.5237 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.3177 -DE/DX = 0.0 ! ! A15 A(2,7,10) 112.6136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.668 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6884 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.7927 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9606 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.5882 -DE/DX = 0.0 ! ! A21 A(7,10,13) 111.1134 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3845 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.2099 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.4686 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.2276 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.547 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.0064 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3205 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9726 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6548 -DE/DX = 0.0 ! ! A31 A(3,16,13) 111.5152 -DE/DX = 0.0 ! ! A32 A(3,16,17) 109.6995 -DE/DX = 0.0 ! ! A33 A(3,16,18) 109.3963 -DE/DX = 0.0 ! ! A34 A(13,16,17) 110.156 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.9806 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.9378 -DE/DX = 0.0 ! ! A37 A(4,19,20) 112.8244 -DE/DX = 0.0 ! ! A38 A(4,19,21) 111.248 -DE/DX = 0.0 ! ! A39 A(4,19,22) 105.2563 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.6137 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.0224 -DE/DX = 0.0 ! ! A42 A(21,19,22) 110.9486 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.185 -DE/DX = 0.0 ! ! A44 A(19,22,24) 108.3642 -DE/DX = 0.0 ! ! A45 A(19,22,25) 114.7554 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.7002 -DE/DX = 0.0 ! ! A47 A(23,22,25) 108.9037 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.6314 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.3747 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.8345 -DE/DX = 0.0 ! ! A51 A(22,25,28) 115.4155 -DE/DX = 0.0 ! ! A52 A(26,25,27) 106.8537 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.9473 -DE/DX = 0.0 ! ! A54 A(27,25,28) 109.0831 -DE/DX = 0.0 ! ! A55 A(1,28,25) 105.9953 -DE/DX = 0.0 ! ! A56 A(1,28,29) 110.8962 -DE/DX = 0.0 ! ! A57 A(1,28,30) 113.6239 -DE/DX = 0.0 ! ! A58 A(25,28,29) 110.6865 -DE/DX = 0.0 ! ! A59 A(25,28,30) 109.2663 -DE/DX = 0.0 ! ! A60 A(29,28,30) 106.4165 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 132.0873 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -66.0043 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -83.3461 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 78.5623 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -42.0882 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -162.2733 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 77.9134 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 103.9867 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -16.1984 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -136.0117 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -42.1998 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 145.1641 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 150.2889 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) -22.3472 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 121.4772 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -123.1865 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -0.8617 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -46.9808 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 68.3554 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) -169.3197 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -22.2476 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) -179.2978 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 150.0236 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -7.0266 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) 1.3395 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -120.9744 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 123.2229 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) -169.806 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 67.8801 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -47.9226 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 81.9224 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -158.3101 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -38.0666 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -122.4514 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -2.6839 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 117.5596 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 164.2028 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -79.1953 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 41.9111 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 41.9567 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 158.5586 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -80.335 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -73.7404 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 42.8615 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 163.9679 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 175.1849 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 58.5296 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -62.7131 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 53.0378 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -63.6174 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 175.1398 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -63.6385 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) 179.7062 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 58.4635 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 40.087 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 162.1379 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -81.458 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 162.3374 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -75.6118 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 40.7923 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -81.0924 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 40.9584 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 157.3625 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -145.602 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 98.5431 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -23.0418 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 92.5723 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -23.2826 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -144.8675 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -25.1612 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -141.0161 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 97.399 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -68.5171 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 175.6282 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 52.6358 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 54.1949 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -61.6598 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 175.3477 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 170.0438 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 54.1891 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -68.8033 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -17.1405 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 103.1812 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -139.9467 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 104.2433 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -135.4351 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -18.5629 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -140.001 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -19.6794 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 97.1927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C12H18|SJP115|19-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.2620012147,-0.7082368417,-1.0748306395|C,-1. 0446848448,-0.8034945132,-1.0052433679|C,-0.6182448706,0.4317783056,-0 .4938743479|C,0.7243385063,0.59813581,-0.830247546|H,1.8520971292,-0.9 139393458,-1.9559689827|H,-0.7741359979,-1.1626588737,-1.9937615101|C, -2.1270576817,-1.5771307384,-0.3197512633|H,-2.9679526949,-1.743521063 5,-1.0252355837|H,-1.7484806684,-2.5877357367,-0.0610054912|C,-2.64484 76965,-0.874465507,0.9474943631|H,-3.608775268,-1.3165544482,1.2566462 418|H,-1.9393724876,-1.0482646714,1.7827934808|C,-2.8033597767,0.63595 24408,0.7170981124|H,-3.2560858544,1.1122861414,1.6049669185|H,-3.5045 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 20:47:14 2018.