Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99842 -0.22519 0.1351 C -1.8812 0.44525 -0.14873 C -0.55951 -0.17886 -0.50415 C 0.55951 0.17886 0.50415 C 1.8812 -0.44525 0.14873 C 2.99842 0.22519 -0.1351 H -3.92371 0.28395 0.39173 H -1.8963 1.53653 -0.11607 H 1.8963 -1.53653 0.11607 H 3.03207 1.31303 -0.11707 H 3.92371 -0.28395 -0.39173 H -3.03207 -1.31303 0.11707 H -0.24419 0.16015 -1.50165 H -0.66816 -1.26988 -0.56232 H 0.66816 1.26988 0.56232 H 0.24419 -0.16015 1.50165 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55951 0.17886 0.50415 C 1.8812 -0.44525 0.14873 C 2.99842 0.22519 -0.1351 C -2.99842 -0.22519 0.1351 C -1.8812 0.44525 -0.14873 C -0.55951 -0.17886 -0.50415 H 0.24419 -0.16015 1.50165 H 1.8963 -1.53653 0.11607 H -1.8963 1.53653 -0.11607 H -0.66816 -1.26988 -0.56232 H -0.24419 0.16015 -1.50165 H 0.66816 1.26988 0.56232 H 3.92371 -0.28395 -0.39173 H 3.03207 1.31303 -0.11707 H -3.03207 -1.31303 0.11707 H -3.92371 0.28395 0.39173 Iteration 1 RMS(Cart)= 0.14461618 RMS(Int)= 1.09135622 Iteration 2 RMS(Cart)= 0.13076610 RMS(Int)= 1.04932077 Iteration 3 RMS(Cart)= 0.11066493 RMS(Int)= 1.01591183 Iteration 4 RMS(Cart)= 0.09196781 RMS(Int)= 0.99109260 Iteration 5 RMS(Cart)= 0.07292743 RMS(Int)= 0.97199220 Iteration 6 RMS(Cart)= 0.06519494 RMS(Int)= 0.95696499 Iteration 7 RMS(Cart)= 0.05935625 RMS(Int)= 0.94538801 Iteration 8 RMS(Cart)= 0.05458033 RMS(Int)= 0.93623639 Iteration 9 RMS(Cart)= 0.05167991 RMS(Int)= 0.92898326 Iteration 10 RMS(Cart)= 0.04902121 RMS(Int)= 0.92280902 Iteration 11 RMS(Cart)= 0.05566864 RMS(Int)= 0.90212457 Iteration 12 RMS(Cart)= 0.04470811 RMS(Int)= 0.89017836 Iteration 13 RMS(Cart)= 0.04932146 RMS(Int)= 0.86138190 Iteration 14 RMS(Cart)= 0.04501590 RMS(Int)= 0.84346295 Iteration 15 RMS(Cart)= 0.04210721 RMS(Int)= 0.83215139 Iteration 16 RMS(Cart)= 0.03962424 RMS(Int)= 0.82466411 Iteration 17 RMS(Cart)= 0.02459433 RMS(Int)= 0.81956562 Iteration 18 RMS(Cart)= 0.00809725 RMS(Int)= 0.81589515 Iteration 19 RMS(Cart)= 0.00520838 RMS(Int)= 0.81303549 Iteration 20 RMS(Cart)= 0.00389556 RMS(Int)= 0.81075153 Iteration 21 RMS(Cart)= 0.00308340 RMS(Int)= 0.80890673 Iteration 22 RMS(Cart)= 0.00249012 RMS(Int)= 0.80740900 Iteration 23 RMS(Cart)= 0.00202551 RMS(Int)= 0.80619012 Iteration 24 RMS(Cart)= 0.00165189 RMS(Int)= 0.80519701 Iteration 25 RMS(Cart)= 0.00134845 RMS(Int)= 0.80438735 Iteration 26 RMS(Cart)= 0.00110108 RMS(Int)= 0.80372700 Iteration 27 RMS(Cart)= 0.00089915 RMS(Int)= 0.80318831 Iteration 28 RMS(Cart)= 0.00073424 RMS(Int)= 0.80274879 Iteration 29 RMS(Cart)= 0.00059956 RMS(Int)= 0.80239015 Iteration 30 RMS(Cart)= 0.00048956 RMS(Int)= 0.80209748 Iteration 31 RMS(Cart)= 0.00039972 RMS(Int)= 0.80185862 Iteration 32 RMS(Cart)= 0.00032636 RMS(Int)= 0.80166368 Iteration 33 RMS(Cart)= 0.00026646 RMS(Int)= 0.80150457 Iteration 34 RMS(Cart)= 0.00021754 RMS(Int)= 0.80137470 Iteration 35 RMS(Cart)= 0.00017760 RMS(Int)= 0.80126870 Iteration 36 RMS(Cart)= 0.00014500 RMS(Int)= 0.80118217 Iteration 37 RMS(Cart)= 0.00011837 RMS(Int)= 0.80111154 Iteration 38 RMS(Cart)= 0.00009664 RMS(Int)= 0.80105388 Iteration 39 RMS(Cart)= 0.00007889 RMS(Int)= 0.80100682 Iteration 40 RMS(Cart)= 0.00006440 RMS(Int)= 0.80096840 Iteration 41 RMS(Cart)= 0.00005258 RMS(Int)= 0.80093704 Iteration 42 RMS(Cart)= 0.00004292 RMS(Int)= 0.80091144 Iteration 43 RMS(Cart)= 0.00003504 RMS(Int)= 0.80089054 Iteration 44 RMS(Cart)= 0.00002860 RMS(Int)= 0.80087348 Iteration 45 RMS(Cart)= 0.00002335 RMS(Int)= 0.80085955 Iteration 46 RMS(Cart)= 0.00001906 RMS(Int)= 0.80084818 Iteration 47 RMS(Cart)= 0.00001556 RMS(Int)= 0.80083890 Iteration 48 RMS(Cart)= 0.00001270 RMS(Int)= 0.80083133 Iteration 49 RMS(Cart)= 0.00001037 RMS(Int)= 0.80082514 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80082009 Iteration 51 RMS(Cart)= 0.00000691 RMS(Int)= 0.80081597 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.80081261 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80080986 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80080762 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80080579 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80080430 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80080308 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80080208 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80080127 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80080060 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80080006 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80079962 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80079926 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80079896 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80079872 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80079853 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80079837 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80079824 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80079813 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80079804 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.7283 0.1613 0.2084 1.2916 2 11.3758 7.1146 -4.2251 -4.2611 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8426 2.7283 -0.1613 -0.1143 0.7084 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1146 4.2251 4.1890 0.9915 8 2.0781 2.0660 -0.0122 -0.0122 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8426 2.7283 -0.1613 -0.1143 0.7084 11 2.0748 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0122 -0.0122 1.0000 13 2.5199 2.7283 0.1613 0.2084 1.2916 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4912 0.9624 0.7376 0.4712 0.6388 18 2.1270 1.9071 -0.1055 -0.2200 2.0845 19 2.1233 2.2735 -0.1039 0.1502 -1.4452 20 2.5386 2.1737 -0.3251 -0.3649 1.1223 21 1.6758 1.6318 0.1186 -0.0440 -0.3707 22 2.0328 2.1026 -0.0857 0.0698 -0.8147 23 2.1869 2.2113 0.0000 0.0244 24 2.0766 1.9860 -0.0285 -0.0906 3.1772 25 2.0196 1.9860 0.0285 -0.0336 -1.1772 26 1.9664 0.9624 -0.7376 -1.0040 1.3612 27 1.9160 1.9071 0.1055 -0.0089 -0.0845 28 1.9154 2.2735 0.1039 0.3581 3.4452 29 1.8884 2.1737 0.3251 0.2854 0.8777 30 1.9131 1.6318 -0.1186 -0.2812 2.3707 31 1.8615 2.1026 0.0857 0.2411 2.8147 32 1.9664 0.9624 -0.7376 -1.0040 1.3612 33 1.9131 1.6318 -0.1186 -0.2812 2.3707 34 1.8884 2.1737 0.3251 0.2854 0.8777 35 1.9154 2.2735 0.1039 0.3581 3.4452 36 1.9160 1.9071 0.1055 -0.0089 -0.0845 37 1.8615 2.1026 0.0857 0.2411 2.8147 38 2.1869 2.2113 0.0000 0.0244 39 2.0196 1.9860 0.0285 -0.0336 -1.1772 40 2.0766 1.9860 -0.0285 -0.0906 3.1772 41 0.4912 0.9624 0.7376 0.4712 0.6388 42 1.6758 1.6318 0.1186 -0.0440 -0.3707 43 2.5386 2.1737 -0.3251 -0.3649 1.1223 44 2.1233 2.2735 -0.1039 0.1502 -1.4452 45 2.1270 1.9071 -0.1055 -0.2200 2.0845 46 2.0328 2.1026 -0.0857 0.0698 -0.8147 47 0.4576 1.0765 0.8061 0.6189 0.7677 48 -2.6703 -1.5668 0.8059 1.1035 1.3692 49 3.1345 -3.1254 -2.6210 -6.2599 2.3883 50 0.0066 0.5145 0.5204 0.5079 0.9760 51 -0.0123 0.0207 -0.0274 0.0330 -1.2069 52 -3.1401 -2.6226 3.1140 0.5176 0.1662 53 3.1416 3.1416 0.0000 0.0000 54 0.3980 0.7279 0.3027 0.3300 1.0900 55 -2.4058 -1.5622 0.6928 0.8437 1.2177 56 2.4058 1.5622 -0.6928 -0.8437 1.2177 57 -0.3378 -0.8515 -0.3901 -0.5137 1.3167 58 3.1416 3.1416 0.0000 0.0000 59 -0.3980 -0.7279 -0.3027 -0.3300 1.0900 60 3.1416 -3.1416 0.0000 -6.2832 61 0.3378 0.8515 0.3901 0.5137 1.3167 62 -2.0699 -1.0765 0.8061 0.9934 1.2323 63 2.1076 3.1254 -2.6210 1.0178 -0.3883 64 0.0670 -0.0207 -0.0274 -0.0877 3.2069 65 1.0584 1.5668 0.8059 0.5084 0.6308 66 -1.0473 -0.5145 0.5204 0.5328 1.0240 67 -3.0879 2.6226 3.1140 5.7105 1.8338 68 3.1416 3.1416 0.0000 0.0000 69 -1.0034 -0.7279 0.3027 0.2754 0.9100 70 1.0201 1.5622 0.6928 0.5420 0.7823 71 -1.0201 -1.5622 -0.6928 -0.5420 0.7823 72 1.1181 0.8515 -0.3901 -0.2666 0.6833 73 3.1416 3.1416 0.0000 0.0000 74 1.0034 0.7279 -0.3027 -0.2754 0.9100 75 3.1416 3.1416 0.0000 0.0000 76 -1.1181 -0.8515 0.3901 0.2666 0.6833 77 2.0699 1.0765 -0.8061 -0.9934 1.2323 78 -1.0584 -1.5668 -0.8059 -0.5084 0.6308 79 -0.0670 0.0207 0.0274 0.0877 3.2069 80 3.0879 -2.6226 -3.1140 -5.7105 1.8338 81 -2.1076 -3.1254 2.6210 -1.0178 -0.3883 82 1.0473 0.5145 -0.5204 -0.5328 1.0240 83 -0.4576 -1.0765 -0.8061 -0.6189 0.7677 84 0.0123 -0.0207 0.0274 -0.0330 -1.2069 85 -3.1345 3.1254 2.6210 6.2599 2.3883 86 2.6703 1.5668 -0.8059 -1.1035 1.3692 87 3.1401 2.6226 -3.1140 -0.5176 0.1662 88 -0.0066 -0.5145 -0.5204 -0.5079 0.9760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4438 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7649 6.0198 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4438 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7649 1.5482 6.0198 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4438 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4438 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1399 28.1417 112.6651 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2663 121.871 109.7772 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2637 121.6568 109.7458 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5459 145.4524 108.1962 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4973 96.0171 109.6103 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4695 116.4716 106.6567 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6961 125.2988 125.2988 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7908 118.9825 115.7144 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7908 115.7144 118.9825 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1399 112.6651 28.1417 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2663 109.7772 121.871 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2637 109.7458 121.6568 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5459 108.1962 145.4524 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4973 109.6103 96.0171 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4695 106.6567 116.4716 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1399 112.6651 28.1417 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4973 109.6103 96.0171 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5459 108.1962 145.4524 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2637 109.7458 121.6568 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2663 109.7772 121.871 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4695 106.6567 116.4716 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6961 125.2988 125.2988 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7908 115.7144 118.9825 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7908 118.9825 115.7144 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1399 28.1417 112.6651 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4973 96.0171 109.6103 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5459 145.4524 108.1962 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2637 121.6568 109.7458 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2663 121.871 109.7772 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4695 116.4716 106.6567 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6785 26.2184 118.5943 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7703 -152.9943 -60.6412 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0727 179.5914 -120.7569 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4786 0.3788 60.0075 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1872 -0.7046 -3.8397 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2615 -179.9173 176.9248 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7077 22.8025 57.4898 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.505 -137.8429 -58.4495 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.505 137.8429 58.4495 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.7872 -19.3546 -64.0607 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7077 -22.8025 -57.4898 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.7872 19.3546 64.0607 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6785 -118.5943 -26.2184 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.0727 120.7569 -179.5914 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1872 3.8397 0.7046 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7703 60.6412 152.9943 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4786 -60.0075 -0.3788 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2615 -176.9248 179.9173 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7077 -57.4898 -22.8025 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.505 58.4495 137.8429 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.505 -58.4495 -137.8429 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.7872 64.0607 19.3546 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7077 57.4898 22.8025 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.7872 -64.0607 -19.3546 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6785 118.5943 26.2184 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7703 -60.6412 -152.9943 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1872 -3.8397 -0.7046 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2615 176.9248 -179.9173 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.0727 -120.7569 179.5914 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4786 60.0075 0.3788 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6785 -26.2184 -118.5943 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1872 0.7046 3.8397 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.0727 -179.5914 120.7569 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7703 152.9943 60.6412 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2615 179.9173 -176.9248 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4786 -0.3788 -60.0075 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845542 -0.222971 0.296425 2 6 0 -1.266041 0.389028 -0.875779 3 6 0 -0.380580 -0.238215 -1.828119 4 6 0 0.380580 0.238215 1.828119 5 6 0 1.266041 -0.389028 0.875779 6 6 0 1.845542 0.222971 -0.296425 7 1 0 -2.484125 0.504382 0.804779 8 1 0 -1.121401 1.467361 -0.783781 9 1 0 1.121401 -1.467361 0.783781 10 1 0 1.727055 1.232857 -0.697995 11 1 0 2.484125 -0.504382 -0.804779 12 1 0 -1.727055 -1.232857 0.697995 13 1 0 -0.127606 0.479860 -2.612737 14 1 0 0.030097 -1.251142 -1.850295 15 1 0 -0.030097 1.251142 1.850295 16 1 0 0.127606 -0.479860 2.612737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443754 0.000000 3 C 2.580704 1.443754 0.000000 4 C 2.741240 3.169412 3.764894 0.000000 5 C 3.169412 3.175652 3.169412 1.443754 0.000000 6 C 3.764894 3.169412 2.741240 2.580704 1.443754 7 H 1.093277 2.078776 3.450870 3.053622 3.855770 8 H 2.132708 1.091873 2.132708 3.254039 3.449666 9 H 3.254039 3.449666 3.254039 2.132708 1.091873 10 H 3.983937 3.114848 2.807732 3.030439 2.306471 11 H 4.476366 3.855770 3.053622 3.450870 2.078776 12 H 1.093238 2.306471 3.030439 2.807732 3.114848 13 H 3.450870 2.078776 1.093277 4.476366 3.855770 14 H 3.030439 2.306471 1.093238 3.983937 3.114848 15 H 2.807732 3.114848 3.983937 1.093238 2.306471 16 H 3.053622 3.855770 4.476366 1.093277 2.078776 6 7 8 9 10 6 C 0.000000 7 H 4.476366 0.000000 8 H 3.254039 2.303881 0.000000 9 H 2.132708 4.109504 4.012480 0.000000 10 H 1.093238 4.530236 2.859379 3.139053 0.000000 11 H 1.093277 5.319002 4.109504 2.303881 1.898040 12 H 3.983937 1.898040 3.139053 2.859379 4.467596 13 H 3.053622 4.151289 2.303881 4.109504 2.770020 14 H 2.807732 4.056179 3.139053 2.859379 3.221446 15 H 3.030439 2.770020 2.859379 3.139053 3.095432 16 H 3.450870 3.325445 4.109504 2.303881 4.056179 11 12 13 14 15 11 H 0.000000 12 H 4.530236 0.000000 13 H 3.325445 4.056179 0.000000 14 H 2.770020 3.095432 1.898040 0.000000 15 H 4.056179 3.221446 4.530236 4.467596 0.000000 16 H 4.151289 2.770020 5.319002 4.530236 1.898040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304197 1.336437 -1.290352 2 6 0 -0.304197 1.558414 0.000000 3 6 0 0.304197 1.336437 1.290352 4 6 0 -0.304197 -1.336437 -1.290352 5 6 0 0.304197 -1.558414 0.000000 6 6 0 -0.304197 -1.336437 1.290352 7 1 0 -0.404467 1.612778 -2.075644 8 1 0 -1.390308 1.446390 0.000000 9 1 0 1.390308 -1.446390 0.000000 10 1 0 -1.296290 -0.956065 1.547716 11 1 0 0.404467 -1.612778 2.075644 12 1 0 1.296290 0.956065 -1.547716 13 1 0 -0.404467 1.612778 2.075644 14 1 0 1.296290 0.956065 1.547716 15 1 0 -1.296290 -0.956065 -1.547716 16 1 0 0.404467 -1.612778 -2.075644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0543859 2.8014610 1.8742827 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4468343611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.500982292 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18283 Alpha occ. eigenvalues -- -11.18252 -1.04914 -1.02591 -0.91542 -0.88799 Alpha occ. eigenvalues -- -0.74681 -0.74424 -0.62366 -0.62239 -0.61097 Alpha occ. eigenvalues -- -0.59909 -0.52415 -0.51081 -0.50665 -0.49941 Alpha occ. eigenvalues -- -0.41988 -0.32866 -0.23079 Alpha virt. eigenvalues -- 0.05431 0.17447 0.22118 0.25888 0.28479 Alpha virt. eigenvalues -- 0.28681 0.32510 0.33578 0.34735 0.35258 Alpha virt. eigenvalues -- 0.38464 0.38745 0.43318 0.49077 0.49356 Alpha virt. eigenvalues -- 0.55615 0.56700 0.86289 0.86546 0.93875 Alpha virt. eigenvalues -- 0.94057 0.97889 0.99886 1.00737 1.01282 Alpha virt. eigenvalues -- 1.04920 1.05348 1.09987 1.10235 1.16320 Alpha virt. eigenvalues -- 1.18915 1.24091 1.28035 1.28893 1.32189 Alpha virt. eigenvalues -- 1.32658 1.32891 1.36152 1.36189 1.40535 Alpha virt. eigenvalues -- 1.41060 1.53712 1.53895 1.54482 1.56343 Alpha virt. eigenvalues -- 1.64334 1.78541 1.89054 1.99051 2.20250 Alpha virt. eigenvalues -- 2.22395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290218 0.434465 -0.071465 0.067701 -0.009185 -0.007084 2 C 0.434465 5.185561 0.434465 -0.009185 -0.018914 -0.009185 3 C -0.071465 0.434465 5.290218 -0.007084 -0.009185 0.067701 4 C 0.067701 -0.009185 -0.007084 5.290218 0.434465 -0.071465 5 C -0.009185 -0.018914 -0.009185 0.434465 5.185561 0.434465 6 C -0.007084 -0.009185 0.067701 -0.071465 0.434465 5.290218 7 H 0.384650 -0.063876 0.002799 -0.000292 0.000042 -0.000003 8 H -0.048769 0.402497 -0.048769 0.000445 0.000319 0.000445 9 H 0.000445 0.000319 0.000445 -0.048769 0.402497 -0.048769 10 H 0.000023 0.000367 -0.000134 0.000024 -0.028286 0.381211 11 H -0.000003 0.000042 -0.000292 0.002799 -0.063876 0.384650 12 H 0.381211 -0.028286 0.000024 -0.000134 0.000367 0.000023 13 H 0.002799 -0.063876 0.384650 -0.000003 0.000042 -0.000292 14 H 0.000024 -0.028286 0.381211 0.000023 0.000367 -0.000134 15 H -0.000134 0.000367 0.000023 0.381211 -0.028286 0.000024 16 H -0.000292 0.000042 -0.000003 0.384650 -0.063876 0.002799 7 8 9 10 11 12 1 C 0.384650 -0.048769 0.000445 0.000023 -0.000003 0.381211 2 C -0.063876 0.402497 0.000319 0.000367 0.000042 -0.028286 3 C 0.002799 -0.048769 0.000445 -0.000134 -0.000292 0.000024 4 C -0.000292 0.000445 -0.048769 0.000024 0.002799 -0.000134 5 C 0.000042 0.000319 0.402497 -0.028286 -0.063876 0.000367 6 C -0.000003 0.000445 -0.048769 0.381211 0.384650 0.000023 7 H 0.490566 -0.002349 -0.000003 -0.000001 0.000000 -0.019763 8 H -0.002349 0.478108 0.000014 0.000297 -0.000003 0.001641 9 H -0.000003 0.000014 0.478108 0.001641 -0.002349 0.000297 10 H -0.000001 0.000297 0.001641 0.437412 -0.019763 0.000002 11 H 0.000000 -0.000003 -0.002349 -0.019763 0.490566 -0.000001 12 H -0.019763 0.001641 0.000297 0.000002 -0.000001 0.437412 13 H -0.000088 -0.002349 -0.000003 0.000168 -0.000018 -0.000011 14 H -0.000011 0.001641 0.000297 0.000025 0.000168 0.000612 15 H 0.000168 0.000297 0.001641 0.000612 -0.000011 0.000025 16 H -0.000018 -0.000003 -0.002349 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002799 0.000024 -0.000134 -0.000292 2 C -0.063876 -0.028286 0.000367 0.000042 3 C 0.384650 0.381211 0.000023 -0.000003 4 C -0.000003 0.000023 0.381211 0.384650 5 C 0.000042 0.000367 -0.028286 -0.063876 6 C -0.000292 -0.000134 0.000024 0.002799 7 H -0.000088 -0.000011 0.000168 -0.000018 8 H -0.002349 0.001641 0.000297 -0.000003 9 H -0.000003 0.000297 0.001641 -0.002349 10 H 0.000168 0.000025 0.000612 -0.000011 11 H -0.000018 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000612 0.000025 0.000168 13 H 0.490566 -0.019763 -0.000001 0.000000 14 H -0.019763 0.437412 0.000002 -0.000001 15 H -0.000001 0.000002 0.437412 -0.019763 16 H 0.000000 -0.000001 -0.019763 0.490566 Mulliken charges: 1 1 C -0.424603 2 C -0.236517 3 C -0.424603 4 C -0.424603 5 C -0.236517 6 C -0.424603 7 H 0.208179 8 H 0.216538 9 H 0.216538 10 H 0.226414 11 H 0.208179 12 H 0.226414 13 H 0.208179 14 H 0.226414 15 H 0.226414 16 H 0.208179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009990 2 C -0.019979 3 C 0.009990 4 C 0.009990 5 C -0.019979 6 C 0.009990 Electronic spatial extent (au): = 701.4875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6532 YY= -47.3729 ZZ= -36.2588 XY= -2.3663 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1084 YY= -7.6113 ZZ= 3.5028 XY= -2.3663 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7365 YYYY= -594.7375 ZZZZ= -360.5390 XXXY= -9.7057 XXXZ= 0.0000 YYYX= -20.3765 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1992 XXZZ= -69.5298 YYZZ= -145.3607 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.0981 N-N= 2.114468343611D+02 E-N=-9.599671034099D+02 KE= 2.300112921529D+02 Symmetry AG KE= 7.457616063895D+01 Symmetry BG KE= 3.922149732925D+01 Symmetry AU KE= 4.094714458726D+01 Symmetry BU KE= 7.526648959742D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.037362838 0.048407964 -0.016472730 2 6 0.037545652 -0.069675868 0.026389225 3 6 -0.001788054 0.048815359 0.040305421 4 6 0.001788054 -0.048815359 -0.040305421 5 6 -0.037545652 0.069675868 -0.026389225 6 6 -0.037362838 -0.048407964 0.016472730 7 1 0.005309201 -0.019688240 0.007485542 8 1 -0.024462134 -0.007394054 -0.016814603 9 1 0.024462134 0.007394054 0.016814603 10 1 0.010631374 -0.011566889 0.021348731 11 1 -0.005309201 0.019688240 -0.007485542 12 1 -0.010631374 0.011566889 -0.021348731 13 1 0.008751826 -0.019724063 0.002492912 14 1 -0.023655584 0.011702417 -0.002460513 15 1 0.023655584 -0.011702417 0.002460513 16 1 -0.008751826 0.019724063 -0.002492912 ------------------------------------------------------------------- Cartesian Forces: Max 0.069675868 RMS 0.027588335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034889762 RMS 0.012505222 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00421 0.00949 0.00990 0.01633 0.01638 Eigenvalues --- 0.01700 0.02131 0.02233 0.02251 0.02316 Eigenvalues --- 0.02904 0.02925 0.03130 0.03522 0.06130 Eigenvalues --- 0.06813 0.10378 0.10511 0.10693 0.11399 Eigenvalues --- 0.11959 0.12653 0.13628 0.13744 0.14578 Eigenvalues --- 0.14612 0.17674 0.21756 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.36007 0.37407 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D10 D24 1 0.22763 0.22763 0.22334 0.22334 0.22334 D25 D7 D22 D15 D11 1 0.22334 0.21905 0.21905 0.21882 0.21882 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03815 -0.03815 0.00000 0.01700 2 R2 -0.65941 0.65941 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01522 0.01633 5 R5 -0.03815 0.03815 0.00000 0.01638 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65941 -0.65941 -0.00674 0.02131 8 R8 -0.00178 0.00178 0.00000 0.02233 9 R9 -0.00131 0.00131 0.00000 0.02251 10 R10 -0.03815 0.03815 0.00000 0.02316 11 R11 -0.00131 0.00131 0.00175 0.02904 12 R12 -0.00178 0.00178 0.00000 0.02925 13 R13 0.03815 -0.03815 0.00000 0.03130 14 R14 0.00000 0.00000 0.00000 0.03522 15 R15 0.00131 -0.00131 0.02557 0.06130 16 R16 0.00178 -0.00178 0.00000 0.06813 17 A1 0.07938 -0.07938 0.00000 0.10378 18 A2 0.00900 -0.00900 0.00000 0.10511 19 A3 0.00662 -0.00662 0.01666 0.10693 20 A4 -0.01326 0.01326 0.00000 0.11399 21 A5 -0.01057 0.01057 0.00000 0.11959 22 A6 -0.01539 0.01539 0.00000 0.12653 23 A7 0.00000 0.00000 -0.00730 0.13628 24 A8 0.01354 -0.01354 0.00000 0.13744 25 A9 -0.01354 0.01354 0.00000 0.14578 26 A10 -0.07938 0.07938 0.00000 0.14612 27 A11 -0.00900 0.00900 0.00000 0.17674 28 A12 -0.00662 0.00662 0.00857 0.21756 29 A13 0.01326 -0.01326 0.00000 0.34436 30 A14 0.01057 -0.01057 -0.00487 0.34437 31 A15 0.01539 -0.01539 -0.00674 0.34437 32 A16 -0.07938 0.07938 -0.00963 0.34437 33 A17 0.01057 -0.01057 0.00000 0.34441 34 A18 0.01326 -0.01326 -0.01713 0.34441 35 A19 -0.00662 0.00662 -0.00949 0.34441 36 A20 -0.00900 0.00900 -0.00196 0.34441 37 A21 0.01539 -0.01539 -0.00811 0.34597 38 A22 0.00000 0.00000 -0.00239 0.34597 39 A23 -0.01354 0.01354 -0.03550 0.36007 40 A24 0.01354 -0.01354 0.00000 0.37407 41 A25 0.07938 -0.07938 0.00000 0.39075 42 A26 -0.01057 0.01057 0.00000 0.39075 43 A27 -0.01326 0.01326 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00900 -0.00900 0.000001000.00000 46 A30 -0.01539 0.01539 0.000001000.00000 47 D1 0.06937 -0.06937 0.000001000.00000 48 D2 0.07262 -0.07262 0.000001000.00000 49 D3 0.04863 -0.04863 0.000001000.00000 50 D4 0.05188 -0.05188 0.000001000.00000 51 D5 -0.01136 0.01136 0.000001000.00000 52 D6 -0.00811 0.00811 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03515 -0.03515 0.000001000.00000 55 D9 0.07591 -0.07591 0.000001000.00000 56 D10 -0.07591 0.07591 0.000001000.00000 57 D11 -0.04076 0.04076 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03515 0.03515 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04076 -0.04076 0.000001000.00000 62 D16 0.06937 -0.06937 0.000001000.00000 63 D17 0.04863 -0.04863 0.000001000.00000 64 D18 -0.01136 0.01136 0.000001000.00000 65 D19 0.07262 -0.07262 0.000001000.00000 66 D20 0.05188 -0.05188 0.000001000.00000 67 D21 -0.00811 0.00811 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03515 -0.03515 0.000001000.00000 70 D24 0.07591 -0.07591 0.000001000.00000 71 D25 -0.07591 0.07591 0.000001000.00000 72 D26 -0.04076 0.04076 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03515 0.03515 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04076 -0.04076 0.000001000.00000 77 D31 -0.06937 0.06937 0.000001000.00000 78 D32 -0.07262 0.07262 0.000001000.00000 79 D33 0.01136 -0.01136 0.000001000.00000 80 D34 0.00811 -0.00811 0.000001000.00000 81 D35 -0.04863 0.04863 0.000001000.00000 82 D36 -0.05188 0.05188 0.000001000.00000 83 D37 -0.06937 0.06937 0.000001000.00000 84 D38 0.01136 -0.01136 0.000001000.00000 85 D39 -0.04863 0.04863 0.000001000.00000 86 D40 -0.07262 0.07262 0.000001000.00000 87 D41 0.00811 -0.00811 0.000001000.00000 88 D42 -0.05188 0.05188 0.000001000.00000 RFO step: Lambda0=1.700116822D-02 Lambda=-2.72609294D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04852010 RMS(Int)= 0.00097335 Iteration 2 RMS(Cart)= 0.00098299 RMS(Int)= 0.00020955 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020955 ClnCor: largest displacement from symmetrization is 2.33D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72830 -0.03489 0.00000 -0.03624 -0.03653 2.69177 R2 7.11462 -0.02879 0.00000 -0.18380 -0.18363 6.93099 R3 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72830 -0.03489 0.00000 -0.03626 -0.03653 2.69177 R6 2.06334 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R7 7.11462 -0.02879 0.00000 -0.18337 -0.18363 6.93099 R8 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R9 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R10 2.72830 -0.03489 0.00000 -0.03626 -0.03653 2.69177 R11 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R13 2.72830 -0.03489 0.00000 -0.03624 -0.03653 2.69177 R14 2.06334 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R15 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R16 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 A1 0.96237 0.00180 0.00000 -0.01288 -0.01291 0.94946 A2 1.90706 0.01237 0.00000 0.04266 0.04255 1.94960 A3 2.27353 -0.00905 0.00000 -0.03439 -0.03452 2.23901 A4 2.17374 0.00575 0.00000 0.01336 0.01349 2.18723 A5 1.63184 -0.00155 0.00000 0.01204 0.01233 1.64416 A6 2.10259 -0.00328 0.00000 -0.00812 -0.00850 2.09409 A7 2.21126 0.01254 0.00000 0.00021 -0.00037 2.21090 A8 1.98602 -0.00335 0.00000 0.00904 0.00886 1.99488 A9 1.98602 -0.00335 0.00000 0.00903 0.00886 1.99488 A10 0.96237 0.00180 0.00000 -0.01294 -0.01291 0.94946 A11 1.90706 0.01237 0.00000 0.04265 0.04255 1.94960 A12 2.27353 -0.00905 0.00000 -0.03439 -0.03452 2.23901 A13 2.17374 0.00575 0.00000 0.01336 0.01349 2.18723 A14 1.63184 -0.00155 0.00000 0.01205 0.01233 1.64416 A15 2.10259 -0.00328 0.00000 -0.00811 -0.00850 2.09409 A16 0.96237 0.00180 0.00000 -0.01294 -0.01291 0.94946 A17 1.63184 -0.00155 0.00000 0.01205 0.01233 1.64416 A18 2.17374 0.00575 0.00000 0.01336 0.01349 2.18723 A19 2.27353 -0.00905 0.00000 -0.03439 -0.03452 2.23901 A20 1.90706 0.01237 0.00000 0.04265 0.04255 1.94960 A21 2.10259 -0.00328 0.00000 -0.00811 -0.00850 2.09409 A22 2.21126 0.01254 0.00000 0.00021 -0.00037 2.21090 A23 1.98602 -0.00335 0.00000 0.00903 0.00886 1.99488 A24 1.98602 -0.00335 0.00000 0.00904 0.00886 1.99488 A25 0.96237 0.00180 0.00000 -0.01288 -0.01291 0.94946 A26 1.63184 -0.00155 0.00000 0.01204 0.01233 1.64416 A27 2.17374 0.00575 0.00000 0.01336 0.01349 2.18723 A28 2.27353 -0.00905 0.00000 -0.03439 -0.03452 2.23901 A29 1.90706 0.01237 0.00000 0.04266 0.04255 1.94960 A30 2.10259 -0.00328 0.00000 -0.00812 -0.00850 2.09409 D1 1.07649 0.00666 0.00000 -0.00222 -0.00256 1.07393 D2 -1.56679 -0.00541 0.00000 -0.04767 -0.04787 -1.61465 D3 -3.12541 0.00624 0.00000 -0.01179 -0.01204 -3.13745 D4 0.51450 -0.00584 0.00000 -0.05723 -0.05735 0.45715 D5 0.02072 -0.00455 0.00000 -0.05067 -0.05052 -0.02980 D6 -2.62256 -0.01663 0.00000 -0.09611 -0.09583 -2.71839 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72794 0.01240 0.00000 0.05105 0.05132 0.77925 D9 -1.56216 0.01454 0.00000 0.04157 0.04153 -1.52063 D10 1.56216 -0.01454 0.00000 -0.04157 -0.04153 1.52063 D11 -0.85150 -0.00213 0.00000 0.00948 0.00979 -0.84171 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72794 -0.01240 0.00000 -0.05105 -0.05132 -0.77925 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85150 0.00213 0.00000 -0.00948 -0.00979 0.84171 D16 -1.07649 -0.00666 0.00000 0.00227 0.00256 -1.07393 D17 3.12541 -0.00624 0.00000 0.01182 0.01204 3.13745 D18 -0.02072 0.00455 0.00000 0.05066 0.05052 0.02980 D19 1.56679 0.00541 0.00000 0.04771 0.04787 1.61465 D20 -0.51450 0.00584 0.00000 0.05726 0.05735 -0.45715 D21 2.62256 0.01663 0.00000 0.09610 0.09583 2.71839 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.72794 -0.01240 0.00000 -0.05102 -0.05132 -0.77925 D24 1.56216 -0.01454 0.00000 -0.04152 -0.04153 1.52063 D25 -1.56216 0.01454 0.00000 0.04152 0.04153 -1.52063 D26 0.85150 0.00213 0.00000 -0.00951 -0.00979 0.84171 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72794 0.01240 0.00000 0.05102 0.05132 0.77925 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85150 -0.00213 0.00000 0.00951 0.00979 -0.84171 D31 1.07649 0.00666 0.00000 -0.00227 -0.00256 1.07393 D32 -1.56679 -0.00541 0.00000 -0.04771 -0.04787 -1.61465 D33 0.02072 -0.00455 0.00000 -0.05066 -0.05052 -0.02980 D34 -2.62256 -0.01663 0.00000 -0.09610 -0.09583 -2.71839 D35 -3.12541 0.00624 0.00000 -0.01182 -0.01204 -3.13745 D36 0.51450 -0.00584 0.00000 -0.05726 -0.05735 0.45715 D37 -1.07649 -0.00666 0.00000 0.00222 0.00256 -1.07393 D38 -0.02072 0.00455 0.00000 0.05067 0.05052 0.02980 D39 3.12541 -0.00624 0.00000 0.01179 0.01204 3.13745 D40 1.56679 0.00541 0.00000 0.04767 0.04787 1.61465 D41 2.62256 0.01663 0.00000 0.09611 0.09583 2.71839 D42 -0.51450 0.00584 0.00000 0.05723 0.05735 -0.45715 Item Value Threshold Converged? Maximum Force 0.034890 0.000450 NO RMS Force 0.012505 0.000300 NO Maximum Displacement 0.130341 0.001800 NO RMS Displacement 0.048480 0.001200 NO Predicted change in Energy=-3.212008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794227 -0.217480 0.310642 2 6 0 -1.219963 0.387514 -0.843996 3 6 0 -0.349012 -0.232519 -1.785266 4 6 0 0.349012 0.232519 1.785266 5 6 0 1.219963 -0.387514 0.843996 6 6 0 1.794227 0.217480 -0.310642 7 1 0 -2.426540 0.478387 0.856857 8 1 0 -1.108871 1.465977 -0.775132 9 1 0 1.108871 -1.465977 0.775132 10 1 0 1.691976 1.240686 -0.654022 11 1 0 2.426540 -0.478387 -0.856857 12 1 0 -1.691976 -1.240686 0.654022 13 1 0 -0.058632 0.453747 -2.577175 14 1 0 0.001417 -1.258307 -1.801802 15 1 0 -0.001417 1.258307 1.801802 16 1 0 0.058632 -0.453747 2.577175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424425 0.000000 3 C 2.545919 1.424425 0.000000 4 C 2.640168 3.065733 3.667723 0.000000 5 C 3.065733 3.066467 3.065733 1.424425 0.000000 6 C 3.667723 3.065733 2.640168 2.545919 1.424425 7 H 1.087383 2.087339 3.435451 2.937019 3.747924 8 H 2.117226 1.086354 2.117226 3.194131 3.388284 9 H 3.194131 3.388284 3.194131 2.117226 1.086354 10 H 3.900056 3.040293 2.759651 2.961432 2.262275 11 H 4.387026 3.747924 2.937019 3.435451 2.087339 12 H 1.084119 2.262275 2.961432 2.759651 3.040293 13 H 3.435451 2.087339 1.087383 4.387026 3.747924 14 H 2.961432 2.262275 1.084119 3.900056 3.040293 15 H 2.759651 3.040293 3.900056 1.084119 2.262275 16 H 2.937019 3.747924 4.387026 1.087383 2.087339 6 7 8 9 10 6 C 0.000000 7 H 4.387026 0.000000 8 H 3.194131 2.318398 0.000000 9 H 2.117226 4.035637 3.989743 0.000000 10 H 1.084119 4.452643 2.812502 3.115849 0.000000 11 H 1.087383 5.234942 4.035637 2.318398 1.880409 12 H 3.900056 1.880409 3.115849 2.812502 4.395374 13 H 2.937019 4.171351 2.318398 4.035637 2.717060 14 H 2.759651 3.997443 3.115849 2.812502 3.228057 15 H 2.961432 2.717060 2.812502 3.115849 2.983113 16 H 3.435451 3.162981 4.035637 2.318398 3.997443 11 12 13 14 15 11 H 0.000000 12 H 4.452643 0.000000 13 H 3.162981 3.997443 0.000000 14 H 2.717060 2.983113 1.880409 0.000000 15 H 3.997443 3.228057 4.452643 4.395374 0.000000 16 H 4.171351 2.717060 5.234942 4.452643 1.880409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.320084 -1.272960 2 6 0 -0.634699 1.395694 0.000000 3 6 0 0.000000 1.320084 1.272960 4 6 0 0.000000 -1.320084 -1.272960 5 6 0 0.634699 -1.395694 0.000000 6 6 0 0.000000 -1.320084 1.272960 7 1 0 -0.716843 1.409698 -2.085675 8 1 0 -1.675148 1.083232 0.000000 9 1 0 1.675148 -1.083232 0.000000 10 1 0 -1.057095 -1.219687 1.491556 11 1 0 0.716843 -1.409698 2.085675 12 1 0 1.057095 1.219687 -1.491556 13 1 0 -0.716843 1.409698 2.085675 14 1 0 1.057095 1.219687 1.491556 15 1 0 -1.057095 -1.219687 -1.491556 16 1 0 0.716843 -1.409698 -2.085675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1490556 2.9962402 1.9784954 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3910524168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993557 0.000000 0.000000 -0.113332 Ang= -13.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.533792533 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.036011372 0.041301931 -0.010208713 2 6 0.027500510 -0.054752535 0.019355604 3 6 0.003538429 0.041639838 0.036884817 4 6 -0.003538429 -0.041639838 -0.036884817 5 6 -0.027500510 0.054752535 -0.019355604 6 6 -0.036011372 -0.041301931 0.010208713 7 1 0.003301533 -0.015845985 0.005364324 8 1 -0.021201605 -0.004741593 -0.014585364 9 1 0.021201605 0.004741593 0.014585364 10 1 0.009884714 -0.006857898 0.016424403 11 1 -0.003301533 0.015845985 -0.005364324 12 1 -0.009884714 0.006857898 -0.016424403 13 1 0.006081237 -0.015874910 0.001333090 14 1 -0.018819221 0.006950868 -0.003467232 15 1 0.018819221 -0.006950868 0.003467232 16 1 -0.006081237 0.015874910 -0.001333090 ------------------------------------------------------------------- Cartesian Forces: Max 0.054752535 RMS 0.022764917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025959638 RMS 0.009684622 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00425 0.00494 0.00949 0.01624 0.01684 Eigenvalues --- 0.01706 0.02115 0.02255 0.02275 0.02295 Eigenvalues --- 0.02872 0.02889 0.03098 0.03534 0.06173 Eigenvalues --- 0.06615 0.10201 0.10243 0.10413 0.11357 Eigenvalues --- 0.11899 0.12608 0.13567 0.13715 0.14773 Eigenvalues --- 0.14793 0.17646 0.21670 0.34412 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34597 0.34625 0.35683 0.37307 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D24 1 0.22808 0.22808 0.22271 0.22271 0.22271 D10 D26 D15 D30 D11 1 0.22271 0.21922 0.21922 0.21922 0.21922 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03738 -0.03738 0.00000 0.01684 2 R2 -0.65834 0.65834 -0.01860 0.00494 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00130 -0.00130 0.00000 0.01624 5 R5 -0.03738 0.03738 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01255 0.01706 7 R7 0.65834 -0.65834 0.00138 0.02115 8 R8 -0.00178 0.00178 0.00000 0.02255 9 R9 -0.00130 0.00130 0.00000 0.02275 10 R10 -0.03738 0.03738 0.00000 0.02295 11 R11 -0.00130 0.00130 0.00000 0.02872 12 R12 -0.00178 0.00178 -0.00117 0.02889 13 R13 0.03738 -0.03738 0.00000 0.03098 14 R14 0.00000 0.00000 0.00000 0.03534 15 R15 0.00130 -0.00130 0.02102 0.06173 16 R16 0.00178 -0.00178 0.00000 0.06615 17 A1 0.07907 -0.07907 0.00000 0.10201 18 A2 0.00936 -0.00936 0.01143 0.10243 19 A3 0.00446 -0.00446 0.00000 0.10413 20 A4 -0.01572 0.01572 0.00000 0.11357 21 A5 -0.00705 0.00705 0.00000 0.11899 22 A6 -0.01555 0.01555 0.00000 0.12608 23 A7 0.00000 0.00000 -0.00466 0.13567 24 A8 0.01140 -0.01140 0.00000 0.13715 25 A9 -0.01140 0.01140 0.00000 0.14773 26 A10 -0.07907 0.07907 0.00000 0.14793 27 A11 -0.00936 0.00936 0.00000 0.17646 28 A12 -0.00446 0.00446 0.00624 0.21670 29 A13 0.01572 -0.01572 -0.00866 0.34412 30 A14 0.00705 -0.00705 0.00000 0.34436 31 A15 0.01555 -0.01555 0.00000 0.34437 32 A16 -0.07907 0.07907 0.00000 0.34437 33 A17 0.00705 -0.00705 0.00000 0.34441 34 A18 0.01572 -0.01572 0.00000 0.34441 35 A19 -0.00446 0.00446 0.00000 0.34441 36 A20 -0.00936 0.00936 -0.01025 0.34521 37 A21 0.01555 -0.01555 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00977 0.34625 39 A23 -0.01140 0.01140 -0.02545 0.35683 40 A24 0.01140 -0.01140 0.00000 0.37307 41 A25 0.07907 -0.07907 0.00000 0.39075 42 A26 -0.00705 0.00705 0.00000 0.39075 43 A27 -0.01572 0.01572 0.000001000.00000 44 A28 0.00446 -0.00446 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01555 0.01555 0.000001000.00000 47 D1 0.07078 -0.07078 0.000001000.00000 48 D2 0.07328 -0.07328 0.000001000.00000 49 D3 0.05070 -0.05070 0.000001000.00000 50 D4 0.05321 -0.05321 0.000001000.00000 51 D5 -0.00999 0.00999 0.000001000.00000 52 D6 -0.00748 0.00748 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03624 -0.03624 0.000001000.00000 55 D9 0.07709 -0.07709 0.000001000.00000 56 D10 -0.07709 0.07709 0.000001000.00000 57 D11 -0.04085 0.04085 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03624 0.03624 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04085 -0.04085 0.000001000.00000 62 D16 0.07078 -0.07078 0.000001000.00000 63 D17 0.05070 -0.05070 0.000001000.00000 64 D18 -0.00999 0.00999 0.000001000.00000 65 D19 0.07328 -0.07328 0.000001000.00000 66 D20 0.05321 -0.05321 0.000001000.00000 67 D21 -0.00748 0.00748 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03624 -0.03624 0.000001000.00000 70 D24 0.07709 -0.07709 0.000001000.00000 71 D25 -0.07709 0.07709 0.000001000.00000 72 D26 -0.04085 0.04085 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03624 0.03624 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04085 -0.04085 0.000001000.00000 77 D31 -0.07078 0.07078 0.000001000.00000 78 D32 -0.07328 0.07328 0.000001000.00000 79 D33 0.00999 -0.00999 0.000001000.00000 80 D34 0.00748 -0.00748 0.000001000.00000 81 D35 -0.05070 0.05070 0.000001000.00000 82 D36 -0.05321 0.05321 0.000001000.00000 83 D37 -0.07078 0.07078 0.000001000.00000 84 D38 0.00999 -0.00999 0.000001000.00000 85 D39 -0.05070 0.05070 0.000001000.00000 86 D40 -0.07328 0.07328 0.000001000.00000 87 D41 0.00748 -0.00748 0.000001000.00000 88 D42 -0.05321 0.05321 0.000001000.00000 RFO step: Lambda0=1.684094788D-02 Lambda=-2.45046026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.04491834 RMS(Int)= 0.00075821 Iteration 2 RMS(Cart)= 0.00071321 RMS(Int)= 0.00025913 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025913 ClnCor: largest displacement from symmetrization is 1.05D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69177 -0.02542 0.00000 -0.02598 -0.02630 2.66547 R2 6.93099 -0.02596 0.00000 -0.19338 -0.19313 6.73787 R3 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69177 -0.02542 0.00000 -0.02598 -0.02630 2.66547 R6 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R7 6.93099 -0.02596 0.00000 -0.19336 -0.19313 6.73787 R8 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69177 -0.02542 0.00000 -0.02598 -0.02630 2.66547 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R13 2.69177 -0.02542 0.00000 -0.02598 -0.02630 2.66547 R14 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 A1 0.94946 0.00123 0.00000 -0.00943 -0.00966 0.93980 A2 1.94960 0.01019 0.00000 0.03343 0.03327 1.98288 A3 2.23901 -0.00741 0.00000 -0.02730 -0.02762 2.21139 A4 2.18723 0.00564 0.00000 0.02544 0.02541 2.21264 A5 1.64416 -0.00080 0.00000 0.01242 0.01253 1.65669 A6 2.09409 -0.00307 0.00000 -0.00766 -0.00837 2.08572 A7 2.21090 0.00899 0.00000 -0.00244 -0.00289 2.20801 A8 1.99488 -0.00250 0.00000 0.00527 0.00536 2.00024 A9 1.99488 -0.00250 0.00000 0.00527 0.00536 2.00024 A10 0.94946 0.00123 0.00000 -0.00943 -0.00966 0.93980 A11 1.94960 0.01019 0.00000 0.03343 0.03327 1.98288 A12 2.23901 -0.00741 0.00000 -0.02730 -0.02762 2.21139 A13 2.18723 0.00564 0.00000 0.02544 0.02541 2.21264 A14 1.64416 -0.00080 0.00000 0.01242 0.01253 1.65669 A15 2.09409 -0.00307 0.00000 -0.00766 -0.00837 2.08572 A16 0.94946 0.00123 0.00000 -0.00943 -0.00966 0.93980 A17 1.64416 -0.00080 0.00000 0.01242 0.01253 1.65669 A18 2.18723 0.00564 0.00000 0.02544 0.02541 2.21264 A19 2.23901 -0.00741 0.00000 -0.02730 -0.02762 2.21139 A20 1.94960 0.01019 0.00000 0.03343 0.03327 1.98288 A21 2.09409 -0.00307 0.00000 -0.00766 -0.00837 2.08572 A22 2.21090 0.00899 0.00000 -0.00244 -0.00289 2.20801 A23 1.99488 -0.00250 0.00000 0.00527 0.00536 2.00024 A24 1.99488 -0.00250 0.00000 0.00527 0.00536 2.00024 A25 0.94946 0.00123 0.00000 -0.00943 -0.00966 0.93980 A26 1.64416 -0.00080 0.00000 0.01242 0.01253 1.65669 A27 2.18723 0.00564 0.00000 0.02544 0.02541 2.21264 A28 2.23901 -0.00741 0.00000 -0.02730 -0.02762 2.21139 A29 1.94960 0.01019 0.00000 0.03343 0.03327 1.98288 A30 2.09409 -0.00307 0.00000 -0.00766 -0.00837 2.08572 D1 1.07393 0.00394 0.00000 -0.02014 -0.02049 1.05345 D2 -1.61465 -0.00540 0.00000 -0.04274 -0.04294 -1.65759 D3 -3.13745 0.00486 0.00000 -0.00940 -0.00962 3.13612 D4 0.45715 -0.00448 0.00000 -0.03199 -0.03207 0.42508 D5 -0.02980 -0.00508 0.00000 -0.06290 -0.06274 -0.09254 D6 -2.71839 -0.01441 0.00000 -0.08549 -0.08520 -2.80359 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77925 0.01021 0.00000 0.04349 0.04374 0.82299 D9 -1.52063 0.01128 0.00000 0.02320 0.02308 -1.49755 D10 1.52063 -0.01128 0.00000 -0.02320 -0.02308 1.49755 D11 -0.84171 -0.00107 0.00000 0.02029 0.02066 -0.82105 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.77925 -0.01021 0.00000 -0.04349 -0.04374 -0.82299 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84171 0.00107 0.00000 -0.02029 -0.02066 0.82105 D16 -1.07393 -0.00394 0.00000 0.02014 0.02049 -1.05345 D17 3.13745 -0.00486 0.00000 0.00940 0.00962 -3.13612 D18 0.02980 0.00508 0.00000 0.06290 0.06274 0.09254 D19 1.61465 0.00540 0.00000 0.04274 0.04294 1.65759 D20 -0.45715 0.00448 0.00000 0.03199 0.03207 -0.42508 D21 2.71839 0.01441 0.00000 0.08549 0.08520 2.80359 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77925 -0.01021 0.00000 -0.04349 -0.04374 -0.82299 D24 1.52063 -0.01128 0.00000 -0.02319 -0.02308 1.49755 D25 -1.52063 0.01128 0.00000 0.02319 0.02308 -1.49755 D26 0.84171 0.00107 0.00000 -0.02029 -0.02066 0.82105 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77925 0.01021 0.00000 0.04349 0.04374 0.82299 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84171 -0.00107 0.00000 0.02029 0.02066 -0.82105 D31 1.07393 0.00394 0.00000 -0.02014 -0.02049 1.05345 D32 -1.61465 -0.00540 0.00000 -0.04274 -0.04294 -1.65759 D33 -0.02980 -0.00508 0.00000 -0.06290 -0.06274 -0.09254 D34 -2.71839 -0.01441 0.00000 -0.08549 -0.08520 -2.80359 D35 -3.13745 0.00486 0.00000 -0.00940 -0.00962 3.13612 D36 0.45715 -0.00448 0.00000 -0.03199 -0.03207 0.42508 D37 -1.07393 -0.00394 0.00000 0.02014 0.02049 -1.05345 D38 0.02980 0.00508 0.00000 0.06290 0.06274 0.09254 D39 3.13745 -0.00486 0.00000 0.00940 0.00962 -3.13612 D40 1.61465 0.00540 0.00000 0.04274 0.04294 1.65759 D41 2.71839 0.01441 0.00000 0.08549 0.08520 2.80359 D42 -0.45715 0.00448 0.00000 0.03199 0.03207 -0.42508 Item Value Threshold Converged? Maximum Force 0.025960 0.000450 NO RMS Force 0.009685 0.000300 NO Maximum Displacement 0.114787 0.001800 NO RMS Displacement 0.044995 0.001200 NO Predicted change in Energy=-2.447320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739003 -0.208800 0.332437 2 6 0 -1.177065 0.389901 -0.814433 3 6 0 -0.308950 -0.223681 -1.741482 4 6 0 0.308950 0.223681 1.741482 5 6 0 1.177065 -0.389901 0.814433 6 6 0 1.739003 0.208800 -0.332437 7 1 0 -2.374851 0.457639 0.902335 8 1 0 -1.095147 1.469812 -0.765696 9 1 0 1.095147 -1.469812 0.765696 10 1 0 1.653138 1.244812 -0.628131 11 1 0 2.374851 -0.457639 -0.902335 12 1 0 -1.653138 -1.244812 0.628131 13 1 0 0.002110 0.432904 -2.544827 14 1 0 -0.009002 -1.261921 -1.756259 15 1 0 0.009002 1.261921 1.756259 16 1 0 -0.002110 -0.432904 2.544827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410506 0.000000 3 C 2.519209 1.410506 0.000000 4 C 2.523204 2.961177 3.565525 0.000000 5 C 2.961177 2.967024 2.961177 1.410506 0.000000 6 C 3.565525 2.961177 2.523204 2.519209 1.410506 7 H 1.083156 2.094414 3.423727 2.821647 3.652692 8 H 2.106700 1.084109 2.106700 3.132135 3.334410 9 H 3.132135 3.334410 3.132135 2.106700 1.084109 10 H 3.813437 2.962370 2.691805 2.909401 2.231575 11 H 4.302368 3.652692 2.821647 3.423727 2.094414 12 H 1.080800 2.231575 2.909401 2.691805 2.962370 13 H 3.423727 2.094414 1.083156 4.302368 3.652692 14 H 2.909401 2.231575 1.080800 3.813437 2.962370 15 H 2.691805 2.962370 3.813437 1.080800 2.231575 16 H 2.821647 3.652692 4.302368 1.083156 2.094414 6 7 8 9 10 6 C 0.000000 7 H 4.302368 0.000000 8 H 3.132135 2.333337 0.000000 9 H 2.106700 3.971728 3.972900 0.000000 10 H 1.080800 4.380258 2.760910 3.102143 0.000000 11 H 1.083156 5.162773 3.971728 2.333337 1.869330 12 H 3.813437 1.869330 3.102143 2.760910 4.325262 13 H 2.821647 4.187300 2.333337 3.971728 2.656843 14 H 2.691805 3.952499 3.102143 2.760910 3.212335 15 H 2.909401 2.656843 2.760910 3.102143 2.896341 16 H 3.423727 3.020057 3.971728 2.333337 3.952499 11 12 13 14 15 11 H 0.000000 12 H 4.380258 0.000000 13 H 3.020057 3.952499 0.000000 14 H 2.656843 2.896341 1.869330 0.000000 15 H 3.952499 3.212335 4.380258 4.325262 0.000000 16 H 4.187300 2.656843 5.162773 4.380258 1.869330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261602 -1.259604 2 6 0 -0.629479 1.343341 0.000000 3 6 0 0.000000 1.261602 1.259604 4 6 0 0.000000 -1.261602 -1.259604 5 6 0 0.629479 -1.343341 0.000000 6 6 0 0.000000 -1.261602 1.259604 7 1 0 -0.686006 1.345207 -2.093650 8 1 0 -1.677124 1.064537 0.000000 9 1 0 1.677124 -1.064537 0.000000 10 1 0 -1.062683 -1.204359 1.448171 11 1 0 0.686006 -1.345207 2.093650 12 1 0 1.062683 1.204359 -1.448171 13 1 0 -0.686006 1.345207 2.093650 14 1 0 1.062683 1.204359 1.448171 15 1 0 -1.062683 -1.204359 -1.448171 16 1 0 0.686006 -1.345207 -2.093650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2244941 3.2238259 2.0909592 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2230500848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001562 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.557918313 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033660357 0.032982058 -0.005140673 2 6 0.018944294 -0.040842384 0.013355930 3 6 0.007383595 0.033255488 0.032966913 4 6 -0.007383595 -0.033255488 -0.032966913 5 6 -0.018944294 0.040842384 -0.013355930 6 6 -0.033660357 -0.032982058 0.005140673 7 1 0.001913864 -0.012696243 0.004007954 8 1 -0.018563152 -0.003801679 -0.012772786 9 1 0.018563152 0.003801679 0.012772786 10 1 0.009443677 -0.005287357 0.013411533 11 1 -0.001913864 0.012696243 -0.004007954 12 1 -0.009443677 0.005287357 -0.013411533 13 1 0.004341287 -0.012721503 0.000487610 14 1 -0.015856996 0.005354092 -0.004110686 15 1 0.015856996 -0.005354092 0.004110686 16 1 -0.004341287 0.012721503 -0.000487610 ------------------------------------------------------------------- Cartesian Forces: Max 0.040842384 RMS 0.018459346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021821122 RMS 0.007633120 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00431 0.00696 0.00937 0.01563 0.01619 Eigenvalues --- 0.01657 0.02189 0.02237 0.02256 0.02257 Eigenvalues --- 0.02783 0.02821 0.03050 0.03497 0.06447 Eigenvalues --- 0.06619 0.10055 0.10109 0.10289 0.11416 Eigenvalues --- 0.11844 0.12571 0.13530 0.13697 0.14862 Eigenvalues --- 0.14879 0.17648 0.21640 0.34423 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34517 0.34597 0.34625 0.35588 0.37231 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D10 1 0.22903 0.22903 0.22215 0.22215 0.22215 D24 D15 D26 D11 D30 1 0.22215 0.21956 0.21956 0.21956 0.21956 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03652 -0.03652 0.00000 0.01657 2 R2 -0.65775 0.65775 -0.01707 0.00696 3 R3 0.00177 -0.00177 0.00000 0.00937 4 R4 0.00130 -0.00130 0.00792 0.01563 5 R5 -0.03652 0.03652 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65775 -0.65775 -0.00303 0.02189 8 R8 -0.00177 0.00177 0.00000 0.02237 9 R9 -0.00130 0.00130 0.00000 0.02256 10 R10 -0.03652 0.03652 0.00000 0.02257 11 R11 -0.00130 0.00130 0.00000 0.02783 12 R12 -0.00177 0.00177 -0.00123 0.02821 13 R13 0.03652 -0.03652 0.00000 0.03050 14 R14 0.00000 0.00000 0.00000 0.03497 15 R15 0.00130 -0.00130 0.00000 0.06447 16 R16 0.00177 -0.00177 -0.01795 0.06619 17 A1 0.07807 -0.07807 0.00812 0.10055 18 A2 0.00889 -0.00889 0.00000 0.10109 19 A3 0.00227 -0.00227 0.00000 0.10289 20 A4 -0.01696 0.01696 0.00000 0.11416 21 A5 -0.00399 0.00399 0.00000 0.11844 22 A6 -0.01561 0.01561 0.00000 0.12571 23 A7 0.00000 0.00000 -0.00339 0.13530 24 A8 0.01030 -0.01030 0.00000 0.13697 25 A9 -0.01030 0.01030 0.00000 0.14862 26 A10 -0.07807 0.07807 0.00000 0.14879 27 A11 -0.00889 0.00889 0.00000 0.17648 28 A12 -0.00227 0.00227 0.00418 0.21640 29 A13 0.01696 -0.01696 -0.00549 0.34423 30 A14 0.00399 -0.00399 0.00000 0.34436 31 A15 0.01561 -0.01561 0.00000 0.34437 32 A16 -0.07807 0.07807 0.00000 0.34437 33 A17 0.00399 -0.00399 0.00000 0.34441 34 A18 0.01696 -0.01696 0.00000 0.34441 35 A19 -0.00227 0.00227 0.00000 0.34441 36 A20 -0.00889 0.00889 -0.00771 0.34517 37 A21 0.01561 -0.01561 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00685 0.34625 39 A23 -0.01030 0.01030 -0.01906 0.35588 40 A24 0.01030 -0.01030 0.00000 0.37231 41 A25 0.07807 -0.07807 0.00000 0.39075 42 A26 -0.00399 0.00399 0.00000 0.39075 43 A27 -0.01696 0.01696 0.000001000.00000 44 A28 0.00227 -0.00227 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07131 -0.07131 0.000001000.00000 48 D2 0.07348 -0.07348 0.000001000.00000 49 D3 0.05208 -0.05208 0.000001000.00000 50 D4 0.05425 -0.05425 0.000001000.00000 51 D5 -0.00903 0.00903 0.000001000.00000 52 D6 -0.00687 0.00687 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03699 -0.03699 0.000001000.00000 55 D9 0.07845 -0.07845 0.000001000.00000 56 D10 -0.07845 0.07845 0.000001000.00000 57 D11 -0.04145 0.04145 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03699 0.03699 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04145 -0.04145 0.000001000.00000 62 D16 0.07131 -0.07131 0.000001000.00000 63 D17 0.05208 -0.05208 0.000001000.00000 64 D18 -0.00903 0.00903 0.000001000.00000 65 D19 0.07348 -0.07348 0.000001000.00000 66 D20 0.05425 -0.05425 0.000001000.00000 67 D21 -0.00687 0.00687 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03699 -0.03699 0.000001000.00000 70 D24 0.07845 -0.07845 0.000001000.00000 71 D25 -0.07845 0.07845 0.000001000.00000 72 D26 -0.04145 0.04145 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03699 0.03699 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04145 -0.04145 0.000001000.00000 77 D31 -0.07131 0.07131 0.000001000.00000 78 D32 -0.07348 0.07348 0.000001000.00000 79 D33 0.00903 -0.00903 0.000001000.00000 80 D34 0.00687 -0.00687 0.000001000.00000 81 D35 -0.05208 0.05208 0.000001000.00000 82 D36 -0.05425 0.05425 0.000001000.00000 83 D37 -0.07131 0.07131 0.000001000.00000 84 D38 0.00903 -0.00903 0.000001000.00000 85 D39 -0.05208 0.05208 0.000001000.00000 86 D40 -0.07348 0.07348 0.000001000.00000 87 D41 0.00687 -0.00687 0.000001000.00000 88 D42 -0.05425 0.05425 0.000001000.00000 RFO step: Lambda0=1.657016326D-02 Lambda=-1.90768705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04044674 RMS(Int)= 0.00105938 Iteration 2 RMS(Cart)= 0.00097268 RMS(Int)= 0.00043604 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043604 ClnCor: largest displacement from symmetrization is 3.35D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 -0.01835 0.00000 -0.02037 -0.02069 2.64478 R2 6.73787 -0.02182 0.00000 -0.19039 -0.19014 6.54773 R3 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R4 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717 R5 2.66547 -0.01835 0.00000 -0.02037 -0.02069 2.64478 R6 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04545 R7 6.73787 -0.02182 0.00000 -0.19033 -0.19014 6.54773 R8 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R9 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717 R10 2.66547 -0.01835 0.00000 -0.02037 -0.02069 2.64478 R11 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717 R12 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R13 2.66547 -0.01835 0.00000 -0.02037 -0.02069 2.64478 R14 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04545 R15 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03717 R16 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 A1 0.93980 0.00134 0.00000 -0.00045 -0.00063 0.93917 A2 1.98288 0.00814 0.00000 0.03166 0.03104 2.01392 A3 2.21139 -0.00601 0.00000 -0.02722 -0.02801 2.18338 A4 2.21264 0.00548 0.00000 0.03907 0.03872 2.25136 A5 1.65669 -0.00066 0.00000 0.01285 0.01292 1.66961 A6 2.08572 -0.00282 0.00000 -0.01047 -0.01183 2.07389 A7 2.20801 0.00564 0.00000 -0.00671 -0.00713 2.20088 A8 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00610 A9 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00610 A10 0.93980 0.00134 0.00000 -0.00046 -0.00063 0.93917 A11 1.98288 0.00814 0.00000 0.03166 0.03104 2.01392 A12 2.21139 -0.00601 0.00000 -0.02722 -0.02801 2.18338 A13 2.21264 0.00548 0.00000 0.03907 0.03872 2.25136 A14 1.65669 -0.00066 0.00000 0.01285 0.01292 1.66961 A15 2.08572 -0.00282 0.00000 -0.01047 -0.01183 2.07389 A16 0.93980 0.00134 0.00000 -0.00046 -0.00063 0.93917 A17 1.65669 -0.00066 0.00000 0.01285 0.01292 1.66961 A18 2.21264 0.00548 0.00000 0.03907 0.03872 2.25136 A19 2.21139 -0.00601 0.00000 -0.02722 -0.02801 2.18338 A20 1.98288 0.00814 0.00000 0.03166 0.03104 2.01392 A21 2.08572 -0.00282 0.00000 -0.01047 -0.01183 2.07389 A22 2.20801 0.00564 0.00000 -0.00671 -0.00713 2.20088 A23 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00610 A24 2.00024 -0.00144 0.00000 0.00572 0.00586 2.00610 A25 0.93980 0.00134 0.00000 -0.00045 -0.00063 0.93917 A26 1.65669 -0.00066 0.00000 0.01285 0.01292 1.66961 A27 2.21264 0.00548 0.00000 0.03907 0.03872 2.25136 A28 2.21139 -0.00601 0.00000 -0.02722 -0.02801 2.18338 A29 1.98288 0.00814 0.00000 0.03166 0.03104 2.01392 A30 2.08572 -0.00282 0.00000 -0.01047 -0.01183 2.07389 D1 1.05345 0.00166 0.00000 -0.04052 -0.04101 1.01244 D2 -1.65759 -0.00535 0.00000 -0.05523 -0.05558 -1.71318 D3 3.13612 0.00375 0.00000 -0.01080 -0.01097 3.12516 D4 0.42508 -0.00325 0.00000 -0.02551 -0.02554 0.39954 D5 -0.09254 -0.00561 0.00000 -0.09271 -0.09246 -0.18500 D6 -2.80359 -0.01262 0.00000 -0.10743 -0.10703 -2.91061 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82299 0.00832 0.00000 0.04852 0.04888 0.87187 D9 -1.49755 0.00879 0.00000 0.01819 0.01811 -1.47944 D10 1.49755 -0.00879 0.00000 -0.01819 -0.01811 1.47944 D11 -0.82105 -0.00047 0.00000 0.03034 0.03077 -0.79028 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82299 -0.00832 0.00000 -0.04852 -0.04888 -0.87187 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82105 0.00047 0.00000 -0.03034 -0.03077 0.79028 D16 -1.05345 -0.00166 0.00000 0.04052 0.04101 -1.01244 D17 -3.13612 -0.00375 0.00000 0.01080 0.01097 -3.12516 D18 0.09254 0.00561 0.00000 0.09271 0.09246 0.18500 D19 1.65759 0.00535 0.00000 0.05524 0.05558 1.71318 D20 -0.42508 0.00325 0.00000 0.02552 0.02554 -0.39954 D21 2.80359 0.01262 0.00000 0.10742 0.10703 2.91061 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.82299 -0.00832 0.00000 -0.04852 -0.04888 -0.87187 D24 1.49755 -0.00879 0.00000 -0.01818 -0.01811 1.47944 D25 -1.49755 0.00879 0.00000 0.01818 0.01811 -1.47944 D26 0.82105 0.00047 0.00000 -0.03034 -0.03077 0.79028 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82299 0.00832 0.00000 0.04852 0.04888 0.87187 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.82105 -0.00047 0.00000 0.03034 0.03077 -0.79028 D31 1.05345 0.00166 0.00000 -0.04052 -0.04101 1.01244 D32 -1.65759 -0.00535 0.00000 -0.05524 -0.05558 -1.71318 D33 -0.09254 -0.00561 0.00000 -0.09271 -0.09246 -0.18500 D34 -2.80359 -0.01262 0.00000 -0.10742 -0.10703 -2.91061 D35 3.13612 0.00375 0.00000 -0.01080 -0.01097 3.12516 D36 0.42508 -0.00325 0.00000 -0.02552 -0.02554 0.39954 D37 -1.05345 -0.00166 0.00000 0.04052 0.04101 -1.01244 D38 0.09254 0.00561 0.00000 0.09271 0.09246 0.18500 D39 -3.13612 -0.00375 0.00000 0.01080 0.01097 -3.12516 D40 1.65759 0.00535 0.00000 0.05523 0.05558 1.71318 D41 2.80359 0.01262 0.00000 0.10743 0.10703 2.91061 D42 -0.42508 0.00325 0.00000 0.02551 0.02554 -0.39954 Item Value Threshold Converged? Maximum Force 0.021821 0.000450 NO RMS Force 0.007633 0.000300 NO Maximum Displacement 0.103291 0.001800 NO RMS Displacement 0.040493 0.001200 NO Predicted change in Energy=-2.185817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684344 -0.195097 0.355416 2 6 0 -1.145138 0.396834 -0.792468 3 6 0 -0.267948 -0.209836 -1.698697 4 6 0 0.267948 0.209836 1.698697 5 6 0 1.145138 -0.396834 0.792468 6 6 0 1.684344 0.195097 -0.355416 7 1 0 -2.332756 0.438403 0.941954 8 1 0 -1.104538 1.478287 -0.772232 9 1 0 1.104538 -1.478287 0.772232 10 1 0 1.620593 1.242888 -0.600793 11 1 0 2.332756 -0.438403 -0.941954 12 1 0 -1.620593 -1.242888 0.600793 13 1 0 0.053977 0.413567 -2.519380 14 1 0 -0.022970 -1.259512 -1.716142 15 1 0 0.022970 1.259512 1.716142 16 1 0 -0.053977 -0.413567 2.519380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399558 0.000000 3 C 2.495150 1.399558 0.000000 4 C 2.404124 2.870136 3.464908 0.000000 5 C 2.870136 2.896083 2.870136 1.399558 0.000000 6 C 3.464908 2.870136 2.404124 2.495150 1.399558 7 H 1.079716 2.102471 3.414189 2.718191 3.579905 8 H 2.099519 1.082404 2.099519 3.098092 3.320453 9 H 3.098092 3.320453 3.098092 2.099519 1.082404 10 H 3.728906 2.898589 2.623430 2.860856 2.203615 11 H 4.228411 3.579905 2.718191 3.414189 2.102471 12 H 1.078025 2.203615 2.860856 2.623430 2.898589 13 H 3.414189 2.102471 1.079716 4.228411 3.579905 14 H 2.860856 2.203615 1.078025 3.728906 2.898589 15 H 2.623430 2.898589 3.728906 1.078025 2.203615 16 H 2.718191 3.579905 4.228411 1.079716 2.102471 6 7 8 9 10 6 C 0.000000 7 H 4.228411 0.000000 8 H 3.098092 2.351237 0.000000 9 H 2.099519 3.939226 4.000839 0.000000 10 H 1.078025 4.319286 2.740646 3.091327 0.000000 11 H 1.079716 5.107339 3.939226 2.351237 1.857500 12 H 3.728906 1.857500 3.091327 2.740646 4.257719 13 H 2.718191 4.204515 2.351237 3.939226 2.612094 14 H 2.623430 3.909412 3.091327 2.740646 3.194888 15 H 2.860856 2.612094 2.740646 3.091327 2.814403 16 H 3.414189 2.899476 3.939226 2.351237 3.909412 11 12 13 14 15 11 H 0.000000 12 H 4.319286 0.000000 13 H 2.899476 3.909412 0.000000 14 H 2.612094 2.814403 1.857500 0.000000 15 H 3.909412 3.194888 4.319286 4.257719 0.000000 16 H 4.204515 2.612094 5.107339 4.319286 1.857500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.202062 -1.247575 2 6 0 -0.625735 1.305864 0.000000 3 6 0 0.000000 1.202062 1.247575 4 6 0 0.000000 -1.202062 -1.247575 5 6 0 0.625735 -1.305864 0.000000 6 6 0 0.000000 -1.202062 1.247575 7 1 0 -0.653314 1.294188 -2.102258 8 1 0 -1.684191 1.079435 0.000000 9 1 0 1.684191 -1.079435 0.000000 10 1 0 -1.066070 -1.189673 1.407201 11 1 0 0.653314 -1.294188 2.102258 12 1 0 1.066070 1.189673 -1.407201 13 1 0 -0.653314 1.294188 2.102258 14 1 0 1.066070 1.189673 1.407201 15 1 0 -1.066070 -1.189673 -1.407201 16 1 0 0.653314 -1.294188 -2.102258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2968564 3.4495101 2.1981761 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7633968779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000410 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579362167 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.029251024 0.024621010 -0.001910047 2 6 0.011284959 -0.026929661 0.007974674 3 6 0.008779377 0.024834033 0.027778736 4 6 -0.008779377 -0.024834033 -0.027778736 5 6 -0.011284959 0.026929661 -0.007974674 6 6 -0.029251024 -0.024621010 0.001910047 7 1 0.000893628 -0.009544484 0.002825088 8 1 -0.015359387 -0.003347753 -0.010566914 9 1 0.015359387 0.003347753 0.010566914 10 1 0.008241244 -0.003903849 0.010219417 11 1 -0.000893628 0.009544484 -0.002825088 12 1 -0.008241244 0.003903849 -0.010219417 13 1 0.002894147 -0.009565301 -0.000076143 14 1 -0.012455292 0.003947699 -0.004108040 15 1 0.012455292 -0.003947699 0.004108040 16 1 -0.002894147 0.009565301 0.000076143 ------------------------------------------------------------------- Cartesian Forces: Max 0.029251024 RMS 0.014113827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016812630 RMS 0.005723622 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00437 0.00883 0.00921 0.01516 0.01617 Eigenvalues --- 0.01625 0.02203 0.02214 0.02219 0.02221 Eigenvalues --- 0.02674 0.02748 0.03039 0.03473 0.06252 Eigenvalues --- 0.06900 0.09775 0.09985 0.10038 0.11660 Eigenvalues --- 0.11717 0.12477 0.13440 0.13658 0.14906 Eigenvalues --- 0.14923 0.17687 0.21617 0.34429 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34597 0.34623 0.35486 0.37205 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D9 D25 D24 1 0.23101 0.23101 0.22176 0.22176 0.22176 D10 D15 D26 D30 D11 1 0.22176 0.22020 0.22020 0.22020 0.22020 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03536 -0.03536 0.00000 0.01625 2 R2 -0.65753 0.65753 -0.01455 0.00883 3 R3 0.00177 -0.00177 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00504 0.01516 5 R5 -0.03536 0.03536 0.00000 0.01617 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65753 -0.65753 0.00000 0.02203 8 R8 -0.00177 0.00177 0.00000 0.02214 9 R9 -0.00130 0.00130 -0.00281 0.02219 10 R10 -0.03536 0.03536 0.00000 0.02221 11 R11 -0.00130 0.00130 0.00000 0.02674 12 R12 -0.00177 0.00177 -0.00067 0.02748 13 R13 0.03536 -0.03536 0.00000 0.03039 14 R14 0.00000 0.00000 0.00000 0.03473 15 R15 0.00130 -0.00130 0.00000 0.06252 16 R16 0.00177 -0.00177 -0.01414 0.06900 17 A1 0.07695 -0.07695 0.00541 0.09775 18 A2 0.00780 -0.00780 0.00000 0.09985 19 A3 -0.00073 0.00073 0.00000 0.10038 20 A4 -0.01737 0.01737 0.00000 0.11660 21 A5 -0.00110 0.00110 0.00000 0.11717 22 A6 -0.01573 0.01573 0.00000 0.12477 23 A7 0.00000 0.00000 -0.00246 0.13440 24 A8 0.00981 -0.00981 0.00000 0.13658 25 A9 -0.00981 0.00981 0.00000 0.14906 26 A10 -0.07695 0.07695 0.00000 0.14923 27 A11 -0.00780 0.00780 0.00000 0.17687 28 A12 0.00073 -0.00073 0.00197 0.21617 29 A13 0.01737 -0.01737 -0.00324 0.34429 30 A14 0.00110 -0.00110 0.00000 0.34436 31 A15 0.01573 -0.01573 0.00000 0.34437 32 A16 -0.07695 0.07695 0.00000 0.34437 33 A17 0.00110 -0.00110 0.00000 0.34441 34 A18 0.01737 -0.01737 0.00000 0.34441 35 A19 0.00073 -0.00073 0.00000 0.34441 36 A20 -0.00780 0.00780 -0.00528 0.34519 37 A21 0.01573 -0.01573 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00465 0.34623 39 A23 -0.00981 0.00981 -0.01328 0.35486 40 A24 0.00981 -0.00981 0.00000 0.37205 41 A25 0.07695 -0.07695 0.00000 0.39075 42 A26 -0.00110 0.00110 0.00000 0.39075 43 A27 -0.01737 0.01737 0.000001000.00000 44 A28 -0.00073 0.00073 0.000001000.00000 45 A29 0.00780 -0.00780 0.000001000.00000 46 A30 -0.01573 0.01573 0.000001000.00000 47 D1 0.07063 -0.07063 0.000001000.00000 48 D2 0.07265 -0.07265 0.000001000.00000 49 D3 0.05332 -0.05332 0.000001000.00000 50 D4 0.05533 -0.05533 0.000001000.00000 51 D5 -0.00850 0.00850 0.000001000.00000 52 D6 -0.00648 0.00648 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03736 -0.03736 0.000001000.00000 55 D9 0.08016 -0.08016 0.000001000.00000 56 D10 -0.08016 0.08016 0.000001000.00000 57 D11 -0.04280 0.04280 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03736 0.03736 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04280 -0.04280 0.000001000.00000 62 D16 0.07063 -0.07063 0.000001000.00000 63 D17 0.05332 -0.05332 0.000001000.00000 64 D18 -0.00850 0.00850 0.000001000.00000 65 D19 0.07265 -0.07265 0.000001000.00000 66 D20 0.05533 -0.05533 0.000001000.00000 67 D21 -0.00648 0.00648 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03736 -0.03736 0.000001000.00000 70 D24 0.08016 -0.08016 0.000001000.00000 71 D25 -0.08016 0.08016 0.000001000.00000 72 D26 -0.04280 0.04280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03736 0.03736 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04280 -0.04280 0.000001000.00000 77 D31 -0.07063 0.07063 0.000001000.00000 78 D32 -0.07265 0.07265 0.000001000.00000 79 D33 0.00850 -0.00850 0.000001000.00000 80 D34 0.00648 -0.00648 0.000001000.00000 81 D35 -0.05332 0.05332 0.000001000.00000 82 D36 -0.05533 0.05533 0.000001000.00000 83 D37 -0.07063 0.07063 0.000001000.00000 84 D38 0.00850 -0.00850 0.000001000.00000 85 D39 -0.05332 0.05332 0.000001000.00000 86 D40 -0.07265 0.07265 0.000001000.00000 87 D41 0.00648 -0.00648 0.000001000.00000 88 D42 -0.05533 0.05533 0.000001000.00000 RFO step: Lambda0=1.624823697D-02 Lambda=-1.38230682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03878162 RMS(Int)= 0.00149061 Iteration 2 RMS(Cart)= 0.00161550 RMS(Int)= 0.00063850 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00063849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063849 ClnCor: largest displacement from symmetrization is 2.63D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 -0.01245 0.00000 -0.01501 -0.01520 2.62958 R2 6.54773 -0.01681 0.00000 -0.18492 -0.18477 6.36296 R3 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R4 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R5 2.64478 -0.01245 0.00000 -0.01502 -0.01520 2.62958 R6 2.04545 -0.00412 0.00000 -0.00274 -0.00274 2.04270 R7 6.54773 -0.01681 0.00000 -0.18487 -0.18477 6.36296 R8 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R9 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R10 2.64478 -0.01245 0.00000 -0.01502 -0.01520 2.62958 R11 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R12 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R13 2.64478 -0.01245 0.00000 -0.01501 -0.01520 2.62958 R14 2.04545 -0.00412 0.00000 -0.00274 -0.00274 2.04270 R15 2.03717 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R16 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 A1 0.93917 0.00185 0.00000 0.01251 0.01236 0.95153 A2 2.01392 0.00580 0.00000 0.02690 0.02552 2.03944 A3 2.18338 -0.00467 0.00000 -0.02751 -0.02882 2.15456 A4 2.25136 0.00493 0.00000 0.05129 0.05070 2.30207 A5 1.66961 -0.00096 0.00000 0.00821 0.00833 1.67794 A6 2.07389 -0.00231 0.00000 -0.01440 -0.01629 2.05760 A7 2.20088 0.00237 0.00000 -0.01360 -0.01385 2.18703 A8 2.00610 -0.00031 0.00000 0.00752 0.00763 2.01373 A9 2.00610 -0.00031 0.00000 0.00752 0.00763 2.01373 A10 0.93917 0.00185 0.00000 0.01251 0.01236 0.95153 A11 2.01392 0.00580 0.00000 0.02690 0.02552 2.03944 A12 2.18338 -0.00467 0.00000 -0.02751 -0.02882 2.15456 A13 2.25136 0.00493 0.00000 0.05130 0.05070 2.30207 A14 1.66961 -0.00096 0.00000 0.00821 0.00833 1.67794 A15 2.07389 -0.00231 0.00000 -0.01440 -0.01629 2.05760 A16 0.93917 0.00185 0.00000 0.01251 0.01236 0.95153 A17 1.66961 -0.00096 0.00000 0.00821 0.00833 1.67794 A18 2.25136 0.00493 0.00000 0.05130 0.05070 2.30207 A19 2.18338 -0.00467 0.00000 -0.02751 -0.02882 2.15456 A20 2.01392 0.00580 0.00000 0.02690 0.02552 2.03944 A21 2.07389 -0.00231 0.00000 -0.01440 -0.01629 2.05760 A22 2.20088 0.00237 0.00000 -0.01360 -0.01385 2.18703 A23 2.00610 -0.00031 0.00000 0.00752 0.00763 2.01373 A24 2.00610 -0.00031 0.00000 0.00752 0.00763 2.01373 A25 0.93917 0.00185 0.00000 0.01251 0.01236 0.95153 A26 1.66961 -0.00096 0.00000 0.00821 0.00833 1.67794 A27 2.25136 0.00493 0.00000 0.05129 0.05070 2.30207 A28 2.18338 -0.00467 0.00000 -0.02751 -0.02882 2.15456 A29 2.01392 0.00580 0.00000 0.02690 0.02552 2.03944 A30 2.07389 -0.00231 0.00000 -0.01440 -0.01629 2.05760 D1 1.01244 -0.00030 0.00000 -0.06515 -0.06573 0.94670 D2 -1.71318 -0.00508 0.00000 -0.07158 -0.07207 -1.78525 D3 3.12516 0.00275 0.00000 -0.01520 -0.01526 3.10990 D4 0.39954 -0.00202 0.00000 -0.02162 -0.02160 0.37794 D5 -0.18500 -0.00562 0.00000 -0.12066 -0.12026 -0.30526 D6 -2.91061 -0.01039 0.00000 -0.12709 -0.12660 -3.03721 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.87187 0.00627 0.00000 0.04985 0.05029 0.92216 D9 -1.47944 0.00650 0.00000 0.01436 0.01451 -1.46493 D10 1.47944 -0.00650 0.00000 -0.01436 -0.01451 1.46493 D11 -0.79028 -0.00023 0.00000 0.03548 0.03578 -0.75450 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.87187 -0.00627 0.00000 -0.04985 -0.05029 -0.92216 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.79028 0.00023 0.00000 -0.03548 -0.03578 0.75450 D16 -1.01244 0.00030 0.00000 0.06516 0.06573 -0.94670 D17 -3.12516 -0.00275 0.00000 0.01520 0.01526 -3.10990 D18 0.18500 0.00562 0.00000 0.12066 0.12026 0.30526 D19 1.71318 0.00508 0.00000 0.07158 0.07207 1.78525 D20 -0.39954 0.00202 0.00000 0.02163 0.02160 -0.37794 D21 2.91061 0.01039 0.00000 0.12709 0.12660 3.03721 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87187 -0.00627 0.00000 -0.04984 -0.05029 -0.92216 D24 1.47944 -0.00650 0.00000 -0.01436 -0.01451 1.46493 D25 -1.47944 0.00650 0.00000 0.01436 0.01451 -1.46493 D26 0.79028 0.00023 0.00000 -0.03549 -0.03578 0.75450 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87187 0.00627 0.00000 0.04984 0.05029 0.92216 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.79028 -0.00023 0.00000 0.03549 0.03578 -0.75450 D31 1.01244 -0.00030 0.00000 -0.06516 -0.06573 0.94670 D32 -1.71318 -0.00508 0.00000 -0.07158 -0.07207 -1.78525 D33 -0.18500 -0.00562 0.00000 -0.12066 -0.12026 -0.30526 D34 -2.91061 -0.01039 0.00000 -0.12709 -0.12660 -3.03721 D35 3.12516 0.00275 0.00000 -0.01520 -0.01526 3.10990 D36 0.39954 -0.00202 0.00000 -0.02163 -0.02160 0.37794 D37 -1.01244 0.00030 0.00000 0.06515 0.06573 -0.94670 D38 0.18500 0.00562 0.00000 0.12066 0.12026 0.30526 D39 -3.12516 -0.00275 0.00000 0.01520 0.01526 -3.10990 D40 1.71318 0.00508 0.00000 0.07158 0.07207 1.78525 D41 2.91061 0.01039 0.00000 0.12709 0.12660 3.03721 D42 -0.39954 0.00202 0.00000 0.02162 0.02160 -0.37794 Item Value Threshold Converged? Maximum Force 0.016813 0.000450 NO RMS Force 0.005724 0.000300 NO Maximum Displacement 0.100037 0.001800 NO RMS Displacement 0.038769 0.001200 NO Predicted change in Energy=-1.859241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631406 -0.173887 0.377716 2 6 0 -1.128381 0.409755 -0.781005 3 6 0 -0.228142 -0.188489 -1.657352 4 6 0 0.228142 0.188489 1.657352 5 6 0 1.128381 -0.409755 0.781005 6 6 0 1.631406 0.173887 -0.377716 7 1 0 -2.299609 0.425016 0.973549 8 1 0 -1.145193 1.490403 -0.800352 9 1 0 1.145193 -1.490403 0.800352 10 1 0 1.591886 1.231027 -0.574634 11 1 0 2.299609 -0.425016 -0.973549 12 1 0 -1.591886 -1.231027 0.574634 13 1 0 0.095202 0.400097 -2.499499 14 1 0 -0.037134 -1.247205 -1.680129 15 1 0 0.037134 1.247205 1.680129 16 1 0 -0.095202 -0.400097 2.499499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391513 0.000000 3 C 2.472017 1.391513 0.000000 4 C 2.286199 2.799053 3.367131 0.000000 5 C 2.799053 2.864340 2.799053 1.391513 0.000000 6 C 3.367131 2.799053 2.286199 2.472017 1.391513 7 H 1.077124 2.109614 3.404263 2.629269 3.533416 8 H 2.096213 1.080952 2.096213 3.101829 3.358635 9 H 3.101829 3.358635 3.101829 2.096213 1.080952 10 H 3.642851 2.849022 2.549472 2.815749 2.178247 11 H 4.164357 3.533416 2.629269 3.404263 2.109614 12 H 1.076049 2.178247 2.815749 2.549472 2.849022 13 H 3.404263 2.109614 1.077124 4.164357 3.533416 14 H 2.815749 2.178247 1.076049 3.642851 2.849022 15 H 2.549472 2.849022 3.642851 1.076049 2.178247 16 H 2.629269 3.533416 4.164357 1.077124 2.109614 6 7 8 9 10 6 C 0.000000 7 H 4.164357 0.000000 8 H 3.101829 2.369483 0.000000 9 H 2.096213 3.945312 4.085747 0.000000 10 H 1.076049 4.265003 2.758591 3.081607 0.000000 11 H 1.077124 5.066217 3.945312 2.369483 1.844582 12 H 3.642851 1.844582 3.081607 2.758591 4.185561 13 H 2.629269 4.218745 2.369483 3.945312 2.575968 14 H 2.549472 3.867444 3.081607 2.758591 3.165036 15 H 2.815749 2.575968 2.758591 3.081607 2.738881 16 H 3.404263 2.805128 3.945312 2.369483 3.867444 11 12 13 14 15 11 H 0.000000 12 H 4.265003 0.000000 13 H 2.805128 3.867444 0.000000 14 H 2.575968 2.738881 1.844582 0.000000 15 H 3.867444 3.165036 4.265003 4.185561 0.000000 16 H 4.218745 2.575968 5.066217 4.265003 1.844582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.143100 -1.236008 2 6 0 -0.622104 1.289999 0.000000 3 6 0 0.000000 1.143100 1.236008 4 6 0 0.000000 -1.143100 -1.236008 5 6 0 0.622104 -1.289999 0.000000 6 6 0 0.000000 -1.143100 1.236008 7 1 0 -0.619831 1.258171 -2.109372 8 1 0 -1.693043 1.143214 0.000000 9 1 0 1.693043 -1.143214 0.000000 10 1 0 -1.067447 -1.168298 1.369441 11 1 0 0.619831 -1.258171 2.109372 12 1 0 1.067447 1.168298 -1.369441 13 1 0 -0.619831 1.258171 2.109372 14 1 0 1.067447 1.168298 1.369441 15 1 0 -1.067447 -1.168298 -1.369441 16 1 0 0.619831 -1.258171 -2.109372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744514 3.6519706 2.2918551 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8712910155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001842 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597547287 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.022769537 0.015874398 0.000088977 2 6 0.005968615 -0.013783905 0.004214511 3 6 0.008284761 0.016025123 0.021095365 4 6 -0.008284761 -0.016025123 -0.021095365 5 6 -0.005968615 0.013783905 -0.004214511 6 6 -0.022769537 -0.015874398 -0.000088977 7 1 0.000109404 -0.006593369 0.001981866 8 1 -0.011589728 -0.003059415 -0.007969647 9 1 0.011589728 0.003059415 0.007969647 10 1 0.006535114 -0.002724919 0.007068469 11 1 -0.000109404 0.006593369 -0.001981866 12 1 -0.006535114 0.002724919 -0.007068469 13 1 0.001847015 -0.006611450 -0.000538086 14 1 -0.008911616 0.002749648 -0.003621973 15 1 0.008911616 -0.002749648 0.003621973 16 1 -0.001847015 0.006611450 0.000538086 ------------------------------------------------------------------- Cartesian Forces: Max 0.022769537 RMS 0.009760697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011962043 RMS 0.003945796 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00443 0.00896 0.01160 0.01456 0.01522 Eigenvalues --- 0.01621 0.02171 0.02184 0.02185 0.02242 Eigenvalues --- 0.02573 0.02700 0.03095 0.03475 0.06073 Eigenvalues --- 0.06792 0.09414 0.09623 0.09725 0.11519 Eigenvalues --- 0.12175 0.12322 0.13281 0.13679 0.14908 Eigenvalues --- 0.14919 0.17787 0.21522 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34597 0.34621 0.35581 0.37364 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D24 1 0.23445 0.23445 0.22172 0.22172 0.22172 D10 D26 D15 D30 D11 1 0.22172 0.22127 0.22127 0.22127 0.22127 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03388 -0.00545 0.00000 0.01456 2 R2 -0.65777 0.65996 0.00000 0.00896 3 R3 0.00177 0.00000 -0.02242 0.01160 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03388 0.00545 0.00855 0.01522 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65777 -0.65996 0.00000 0.02171 8 R8 -0.00177 0.00000 0.00000 0.02184 9 R9 -0.00130 0.00000 0.00000 0.02185 10 R10 -0.03388 0.00545 -0.00504 0.02242 11 R11 -0.00130 0.00000 0.00000 0.02573 12 R12 -0.00177 0.00000 0.00097 0.02700 13 R13 0.03388 -0.00545 0.00000 0.03095 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00130 0.00000 0.00000 0.06073 16 R16 0.00177 0.00000 -0.02022 0.06792 17 A1 0.07601 -0.07955 0.00646 0.09414 18 A2 0.00605 -0.00460 0.00000 0.09623 19 A3 -0.00431 0.00913 0.00000 0.09725 20 A4 -0.01681 0.01007 0.00000 0.11519 21 A5 0.00121 0.00418 0.00000 0.12175 22 A6 -0.01600 0.01205 0.00000 0.12322 23 A7 0.00000 0.00000 -0.00335 0.13281 24 A8 0.01008 0.00009 0.00000 0.13679 25 A9 -0.01008 -0.00009 0.00000 0.14908 26 A10 -0.07601 0.07955 0.00000 0.14919 27 A11 -0.00605 0.00460 0.00000 0.17787 28 A12 0.00431 -0.00913 -0.00010 0.21522 29 A13 0.01681 -0.01007 -0.00312 0.34434 30 A14 -0.00121 -0.00418 0.00000 0.34437 31 A15 0.01600 -0.01205 0.00000 0.34437 32 A16 -0.07601 0.07955 0.00000 0.34437 33 A17 -0.00121 -0.00418 0.00000 0.34441 34 A18 0.01681 -0.01007 0.00000 0.34441 35 A19 0.00431 -0.00913 0.00000 0.34441 36 A20 -0.00605 0.00460 -0.00679 0.34518 37 A21 0.01600 -0.01205 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00604 0.34621 39 A23 -0.01008 -0.00009 -0.01463 0.35581 40 A24 0.01008 0.00009 0.00000 0.37364 41 A25 0.07601 -0.07955 0.00000 0.39075 42 A26 0.00121 0.00418 0.00000 0.39075 43 A27 -0.01681 0.01007 0.000001000.00000 44 A28 -0.00431 0.00913 0.000001000.00000 45 A29 0.00605 -0.00460 0.000001000.00000 46 A30 -0.01600 0.01205 0.000001000.00000 47 D1 0.06831 -0.06529 0.000001000.00000 48 D2 0.07039 -0.06528 0.000001000.00000 49 D3 0.05433 -0.06085 0.000001000.00000 50 D4 0.05640 -0.06083 0.000001000.00000 51 D5 -0.00848 0.01116 0.000001000.00000 52 D6 -0.00641 0.01117 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03737 -0.04065 0.000001000.00000 55 D9 0.08224 -0.07882 0.000001000.00000 56 D10 -0.08224 0.07882 0.000001000.00000 57 D11 -0.04487 0.03817 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03737 0.04065 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04487 -0.03817 0.000001000.00000 62 D16 0.06831 -0.06529 0.000001000.00000 63 D17 0.05433 -0.06085 0.000001000.00000 64 D18 -0.00848 0.01116 0.000001000.00000 65 D19 0.07039 -0.06528 0.000001000.00000 66 D20 0.05640 -0.06083 0.000001000.00000 67 D21 -0.00641 0.01117 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03737 -0.04065 0.000001000.00000 70 D24 0.08224 -0.07882 0.000001000.00000 71 D25 -0.08224 0.07882 0.000001000.00000 72 D26 -0.04487 0.03817 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03737 0.04065 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04487 -0.03817 0.000001000.00000 77 D31 -0.06831 0.06529 0.000001000.00000 78 D32 -0.07039 0.06528 0.000001000.00000 79 D33 0.00848 -0.01116 0.000001000.00000 80 D34 0.00641 -0.01117 0.000001000.00000 81 D35 -0.05433 0.06085 0.000001000.00000 82 D36 -0.05640 0.06083 0.000001000.00000 83 D37 -0.06831 0.06529 0.000001000.00000 84 D38 0.00848 -0.01116 0.000001000.00000 85 D39 -0.05433 0.06085 0.000001000.00000 86 D40 -0.07039 0.06528 0.000001000.00000 87 D41 0.00641 -0.01117 0.000001000.00000 88 D42 -0.05640 0.06083 0.000001000.00000 RFO step: Lambda0=1.456341932D-02 Lambda=-2.28420248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.04060851 RMS(Int)= 0.00185841 Iteration 2 RMS(Cart)= 0.00214104 RMS(Int)= 0.00072394 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00072394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072394 ClnCor: largest displacement from symmetrization is 1.05D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 -0.00669 0.00000 -0.01268 -0.01242 2.61716 R2 6.36296 -0.01196 0.00000 -0.17396 -0.17416 6.18880 R3 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R4 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R5 2.62958 -0.00669 0.00000 -0.01268 -0.01242 2.61716 R6 2.04270 -0.00274 0.00000 -0.00407 -0.00407 2.03863 R7 6.36296 -0.01196 0.00000 -0.17416 -0.17416 6.18880 R8 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R9 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R10 2.62958 -0.00669 0.00000 -0.01268 -0.01242 2.61716 R11 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R12 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R13 2.62958 -0.00669 0.00000 -0.01268 -0.01242 2.61716 R14 2.04270 -0.00274 0.00000 -0.00407 -0.00407 2.03863 R15 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R16 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 A1 0.95153 0.00183 0.00000 0.01791 0.01786 0.96939 A2 2.03944 0.00369 0.00000 0.02934 0.02732 2.06675 A3 2.15456 -0.00345 0.00000 -0.03328 -0.03463 2.11993 A4 2.30207 0.00393 0.00000 0.05724 0.05639 2.35846 A5 1.67794 -0.00095 0.00000 0.00291 0.00318 1.68112 A6 2.05760 -0.00179 0.00000 -0.02166 -0.02335 2.03425 A7 2.18703 -0.00074 0.00000 -0.02801 -0.02763 2.15940 A8 2.01373 0.00087 0.00000 0.01570 0.01557 2.02930 A9 2.01373 0.00087 0.00000 0.01570 0.01557 2.02930 A10 0.95153 0.00183 0.00000 0.01793 0.01786 0.96939 A11 2.03944 0.00369 0.00000 0.02935 0.02732 2.06675 A12 2.15456 -0.00345 0.00000 -0.03328 -0.03463 2.11993 A13 2.30207 0.00393 0.00000 0.05724 0.05639 2.35846 A14 1.67794 -0.00095 0.00000 0.00291 0.00318 1.68112 A15 2.05760 -0.00179 0.00000 -0.02167 -0.02335 2.03425 A16 0.95153 0.00183 0.00000 0.01793 0.01786 0.96939 A17 1.67794 -0.00095 0.00000 0.00291 0.00318 1.68112 A18 2.30207 0.00393 0.00000 0.05724 0.05639 2.35846 A19 2.15456 -0.00345 0.00000 -0.03328 -0.03463 2.11993 A20 2.03944 0.00369 0.00000 0.02935 0.02732 2.06675 A21 2.05760 -0.00179 0.00000 -0.02167 -0.02335 2.03425 A22 2.18703 -0.00074 0.00000 -0.02801 -0.02763 2.15940 A23 2.01373 0.00087 0.00000 0.01570 0.01557 2.02930 A24 2.01373 0.00087 0.00000 0.01570 0.01557 2.02930 A25 0.95153 0.00183 0.00000 0.01791 0.01786 0.96939 A26 1.67794 -0.00095 0.00000 0.00291 0.00318 1.68112 A27 2.30207 0.00393 0.00000 0.05724 0.05639 2.35846 A28 2.15456 -0.00345 0.00000 -0.03328 -0.03463 2.11993 A29 2.03944 0.00369 0.00000 0.02934 0.02732 2.06675 A30 2.05760 -0.00179 0.00000 -0.02166 -0.02335 2.03425 D1 0.94670 -0.00116 0.00000 -0.06330 -0.06380 0.88291 D2 -1.78525 -0.00424 0.00000 -0.07765 -0.07828 -1.86353 D3 3.10990 0.00203 0.00000 -0.00548 -0.00519 3.10471 D4 0.37794 -0.00106 0.00000 -0.01984 -0.01967 0.35827 D5 -0.30526 -0.00474 0.00000 -0.11669 -0.11613 -0.42139 D6 -3.03721 -0.00782 0.00000 -0.13104 -0.13061 3.11536 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.92216 0.00443 0.00000 0.05266 0.05318 0.97535 D9 -1.46493 0.00453 0.00000 0.02266 0.02322 -1.44171 D10 1.46493 -0.00453 0.00000 -0.02266 -0.02322 1.44171 D11 -0.75450 -0.00010 0.00000 0.03000 0.02996 -0.72454 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92216 -0.00443 0.00000 -0.05266 -0.05318 -0.97535 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75450 0.00010 0.00000 -0.03000 -0.02996 0.72454 D16 -0.94670 0.00116 0.00000 0.06328 0.06380 -0.88291 D17 -3.10990 -0.00203 0.00000 0.00546 0.00519 -3.10471 D18 0.30526 0.00474 0.00000 0.11669 0.11613 0.42139 D19 1.78525 0.00424 0.00000 0.07764 0.07828 1.86353 D20 -0.37794 0.00106 0.00000 0.01982 0.01967 -0.35827 D21 3.03721 0.00782 0.00000 0.13105 0.13061 -3.11536 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92216 -0.00443 0.00000 -0.05267 -0.05318 -0.97535 D24 1.46493 -0.00453 0.00000 -0.02269 -0.02322 1.44171 D25 -1.46493 0.00453 0.00000 0.02269 0.02322 -1.44171 D26 0.75450 0.00010 0.00000 -0.02998 -0.02996 0.72454 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.92216 0.00443 0.00000 0.05267 0.05318 0.97535 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75450 -0.00010 0.00000 0.02998 0.02996 -0.72454 D31 0.94670 -0.00116 0.00000 -0.06328 -0.06380 0.88291 D32 -1.78525 -0.00424 0.00000 -0.07764 -0.07828 -1.86353 D33 -0.30526 -0.00474 0.00000 -0.11669 -0.11613 -0.42139 D34 -3.03721 -0.00782 0.00000 -0.13105 -0.13061 3.11536 D35 3.10990 0.00203 0.00000 -0.00546 -0.00519 3.10471 D36 0.37794 -0.00106 0.00000 -0.01982 -0.01967 0.35827 D37 -0.94670 0.00116 0.00000 0.06330 0.06380 -0.88291 D38 0.30526 0.00474 0.00000 0.11669 0.11613 0.42139 D39 -3.10990 -0.00203 0.00000 0.00548 0.00519 -3.10471 D40 1.78525 0.00424 0.00000 0.07765 0.07828 1.86353 D41 3.03721 0.00782 0.00000 0.13104 0.13061 -3.11536 D42 -0.37794 0.00106 0.00000 0.01984 0.01967 -0.35827 Item Value Threshold Converged? Maximum Force 0.011962 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.094328 0.001800 NO RMS Displacement 0.040313 0.001200 NO Predicted change in Energy=-1.351190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582136 -0.152522 0.393627 2 6 0 -1.117740 0.430127 -0.773814 3 6 0 -0.195611 -0.166950 -1.617165 4 6 0 0.195611 0.166950 1.617165 5 6 0 1.117740 -0.430127 0.773814 6 6 0 1.582136 0.152522 -0.393627 7 1 0 -2.272464 0.402225 1.002645 8 1 0 -1.195109 1.504411 -0.834872 9 1 0 1.195109 -1.504411 0.834872 10 1 0 1.567158 1.216674 -0.533104 11 1 0 2.272464 -0.402225 -1.002645 12 1 0 -1.567158 -1.216674 0.533104 13 1 0 0.131894 0.377206 -2.484250 14 1 0 -0.067062 -1.232284 -1.642394 15 1 0 0.067062 1.232284 1.642394 16 1 0 -0.131894 -0.377206 2.484250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384942 0.000000 3 C 2.442529 1.384942 0.000000 4 C 2.181626 2.740609 3.274972 0.000000 5 C 2.740609 2.851765 2.740609 1.384942 0.000000 6 C 3.274972 2.740609 2.181626 2.442529 1.384942 7 H 1.074803 2.118956 3.391266 2.554288 3.498380 8 H 2.098673 1.078795 2.098673 3.120159 3.417541 9 H 3.120159 3.417541 3.120159 2.098673 1.078795 10 H 3.556906 2.808073 2.489369 2.758028 2.149876 11 H 4.107295 3.498380 2.554288 3.391266 2.118956 12 H 1.073358 2.149876 2.758028 2.489369 2.808073 13 H 3.391266 2.118956 1.074803 4.107295 3.498380 14 H 2.758028 2.149876 1.073358 3.556906 2.808073 15 H 2.489369 2.808073 3.556906 1.073358 2.149876 16 H 2.554288 3.498380 4.107295 1.074803 2.118956 6 7 8 9 10 6 C 0.000000 7 H 4.107295 0.000000 8 H 3.120159 2.398328 0.000000 9 H 2.098673 3.960742 4.189774 0.000000 10 H 1.073358 4.214801 2.793560 3.068238 0.000000 11 H 1.074803 5.032366 3.960742 2.398328 1.827228 12 H 3.556906 1.827228 3.068238 2.793560 4.108760 13 H 2.554288 4.235564 2.398328 3.960742 2.563524 14 H 2.489369 3.812040 3.068238 2.793560 3.146203 15 H 2.758028 2.563524 2.793560 3.068238 2.642597 16 H 3.391266 2.717481 3.960742 2.398328 3.812040 11 12 13 14 15 11 H 0.000000 12 H 4.214801 0.000000 13 H 2.717481 3.812040 0.000000 14 H 2.563524 2.642597 1.827228 0.000000 15 H 3.812040 3.146203 4.214801 4.108760 0.000000 16 H 4.235564 2.563524 5.032366 4.214801 1.827228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.090813 -1.221264 2 6 0 -0.624577 1.281813 0.000000 3 6 0 0.000000 1.090813 1.221264 4 6 0 0.000000 -1.090813 -1.221264 5 6 0 0.624577 -1.281813 0.000000 6 6 0 0.000000 -1.090813 1.221264 7 1 0 -0.576135 1.230546 -2.117782 8 1 0 -1.701701 1.221787 0.000000 9 1 0 1.701701 -1.221787 0.000000 10 1 0 -1.066683 -1.156216 1.321299 11 1 0 0.576135 -1.230546 2.117782 12 1 0 1.066683 1.156216 -1.321299 13 1 0 -0.576135 1.230546 2.117782 14 1 0 1.066683 1.156216 1.321299 15 1 0 -1.066683 -1.156216 -1.321299 16 1 0 0.576135 -1.230546 -2.117782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4704954 3.8235994 2.3777465 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7356731073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002149 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610723787 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014827559 0.008306259 0.002395480 2 6 0.001016568 -0.002780687 0.000720918 3 6 0.007566191 0.008381819 0.012926200 4 6 -0.007566191 -0.008381819 -0.012926200 5 6 -0.001016568 0.002780687 -0.000720918 6 6 -0.014827559 -0.008306259 -0.002395480 7 1 -0.000668850 -0.003198238 0.001091331 8 1 -0.007510006 -0.002031086 -0.005163887 9 1 0.007510006 0.002031086 0.005163887 10 1 0.004271993 -0.000497298 0.003549220 11 1 0.000668850 0.003198238 -0.001091331 12 1 -0.004271993 0.000497298 -0.003549220 13 1 0.000760763 -0.003213114 -0.000981950 14 1 -0.004832718 0.000503133 -0.002736034 15 1 0.004832718 -0.000503133 0.002736034 16 1 -0.000760763 0.003213114 0.000981950 ------------------------------------------------------------------- Cartesian Forces: Max 0.014827559 RMS 0.005670011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471263 RMS 0.002183240 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00448 0.00870 0.01410 0.01444 0.01553 Eigenvalues --- 0.01622 0.02151 0.02160 0.02164 0.02225 Eigenvalues --- 0.02543 0.02711 0.03202 0.03485 0.05910 Eigenvalues --- 0.06647 0.09056 0.09070 0.09284 0.11329 Eigenvalues --- 0.12161 0.12529 0.13121 0.14005 0.14906 Eigenvalues --- 0.14919 0.17876 0.21383 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34529 0.34597 0.34620 0.35749 0.37347 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.23959 0.23959 0.22288 0.22288 0.22288 D11 D25 D9 D24 D10 1 0.22288 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03207 -0.00602 0.00000 0.01444 2 R2 -0.65729 0.65647 0.00000 0.00870 3 R3 0.00177 0.00000 -0.01283 0.01410 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03207 0.00602 -0.01094 0.01553 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65729 -0.65647 0.00000 0.02151 8 R8 -0.00177 0.00000 0.00000 0.02160 9 R9 -0.00130 0.00000 0.00000 0.02164 10 R10 -0.03207 0.00602 -0.00200 0.02225 11 R11 -0.00130 0.00000 0.00000 0.02543 12 R12 -0.00177 0.00000 0.00075 0.02711 13 R13 0.03207 -0.00602 0.00000 0.03202 14 R14 0.00000 0.00000 0.00000 0.03485 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00177 0.00000 -0.01003 0.06647 17 A1 0.07526 -0.07853 0.00280 0.09056 18 A2 0.00389 -0.00752 0.00000 0.09070 19 A3 -0.00794 0.00651 0.00000 0.09284 20 A4 -0.01689 0.01412 0.00000 0.11329 21 A5 0.00390 0.00968 0.00000 0.12161 22 A6 -0.01638 0.01600 0.00000 0.12529 23 A7 0.00000 0.00000 -0.00182 0.13121 24 A8 0.01007 0.00012 0.00000 0.14005 25 A9 -0.01007 -0.00012 0.00000 0.14906 26 A10 -0.07526 0.07853 0.00000 0.14919 27 A11 -0.00389 0.00752 0.00000 0.17876 28 A12 0.00794 -0.00651 -0.00185 0.21383 29 A13 0.01689 -0.01412 -0.00061 0.34436 30 A14 -0.00390 -0.00968 0.00000 0.34437 31 A15 0.01638 -0.01600 0.00000 0.34437 32 A16 -0.07526 0.07853 0.00000 0.34437 33 A17 -0.00390 -0.00968 0.00000 0.34441 34 A18 0.01689 -0.01412 0.00000 0.34441 35 A19 0.00794 -0.00651 0.00000 0.34441 36 A20 -0.00389 0.00752 -0.00163 0.34529 37 A21 0.01638 -0.01600 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00229 0.34620 39 A23 -0.01007 -0.00012 -0.00265 0.35749 40 A24 0.01007 0.00012 0.00000 0.37347 41 A25 0.07526 -0.07853 0.00000 0.39075 42 A26 0.00390 0.00968 0.00000 0.39075 43 A27 -0.01689 0.01412 0.000001000.00000 44 A28 -0.00794 0.00651 0.000001000.00000 45 A29 0.00389 -0.00752 0.000001000.00000 46 A30 -0.01638 0.01600 0.000001000.00000 47 D1 0.06640 -0.06350 0.000001000.00000 48 D2 0.06847 -0.06347 0.000001000.00000 49 D3 0.05584 -0.05521 0.000001000.00000 50 D4 0.05791 -0.05518 0.000001000.00000 51 D5 -0.00811 -0.00743 0.000001000.00000 52 D6 -0.00604 -0.00740 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03783 -0.02689 0.000001000.00000 55 D9 0.08495 -0.09195 0.000001000.00000 56 D10 -0.08495 0.09195 0.000001000.00000 57 D11 -0.04711 0.06506 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03783 0.02689 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04711 -0.06506 0.000001000.00000 62 D16 0.06640 -0.06350 0.000001000.00000 63 D17 0.05584 -0.05521 0.000001000.00000 64 D18 -0.00811 -0.00743 0.000001000.00000 65 D19 0.06847 -0.06347 0.000001000.00000 66 D20 0.05791 -0.05518 0.000001000.00000 67 D21 -0.00604 -0.00740 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03783 -0.02689 0.000001000.00000 70 D24 0.08495 -0.09195 0.000001000.00000 71 D25 -0.08495 0.09195 0.000001000.00000 72 D26 -0.04711 0.06506 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03783 0.02689 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04711 -0.06506 0.000001000.00000 77 D31 -0.06640 0.06350 0.000001000.00000 78 D32 -0.06847 0.06347 0.000001000.00000 79 D33 0.00811 0.00743 0.000001000.00000 80 D34 0.00604 0.00740 0.000001000.00000 81 D35 -0.05584 0.05521 0.000001000.00000 82 D36 -0.05791 0.05518 0.000001000.00000 83 D37 -0.06640 0.06350 0.000001000.00000 84 D38 0.00811 0.00743 0.000001000.00000 85 D39 -0.05584 0.05521 0.000001000.00000 86 D40 -0.06847 0.06347 0.000001000.00000 87 D41 0.00604 0.00740 0.000001000.00000 88 D42 -0.05791 0.05518 0.000001000.00000 RFO step: Lambda0=1.444158702D-02 Lambda=-1.21603852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.04435969 RMS(Int)= 0.00224919 Iteration 2 RMS(Cart)= 0.00293685 RMS(Int)= 0.00078366 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00078364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078364 ClnCor: largest displacement from symmetrization is 6.71D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61716 -0.00116 0.00000 0.00271 0.00290 2.62006 R2 6.18880 -0.00647 0.00000 -0.16977 -0.16995 6.01885 R3 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R4 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R5 2.61716 -0.00116 0.00000 0.00271 0.00290 2.62006 R6 2.03863 -0.00119 0.00000 -0.00266 -0.00266 2.03597 R7 6.18880 -0.00647 0.00000 -0.16965 -0.16995 6.01885 R8 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R9 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R10 2.61716 -0.00116 0.00000 0.00271 0.00290 2.62006 R11 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R12 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 R13 2.61716 -0.00116 0.00000 0.00271 0.00290 2.62006 R14 2.03863 -0.00119 0.00000 -0.00266 -0.00266 2.03597 R15 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R16 2.03108 -0.00060 0.00000 0.00002 0.00002 2.03110 A1 0.96939 0.00138 0.00000 0.02809 0.02771 0.99710 A2 2.06675 0.00156 0.00000 0.01501 0.01249 2.07924 A3 2.11993 -0.00181 0.00000 -0.02719 -0.02850 2.09143 A4 2.35846 0.00277 0.00000 0.06534 0.06486 2.42332 A5 1.68112 -0.00084 0.00000 -0.00487 -0.00462 1.67650 A6 2.03425 -0.00116 0.00000 -0.02567 -0.02742 2.00684 A7 2.15940 -0.00208 0.00000 -0.03247 -0.03213 2.12727 A8 2.02930 0.00120 0.00000 0.01678 0.01666 2.04596 A9 2.02930 0.00120 0.00000 0.01678 0.01666 2.04596 A10 0.96939 0.00138 0.00000 0.02807 0.02771 0.99710 A11 2.06675 0.00156 0.00000 0.01501 0.01249 2.07924 A12 2.11993 -0.00181 0.00000 -0.02719 -0.02850 2.09143 A13 2.35846 0.00277 0.00000 0.06535 0.06486 2.42332 A14 1.68112 -0.00084 0.00000 -0.00487 -0.00462 1.67650 A15 2.03425 -0.00116 0.00000 -0.02567 -0.02742 2.00684 A16 0.96939 0.00138 0.00000 0.02807 0.02771 0.99710 A17 1.68112 -0.00084 0.00000 -0.00487 -0.00462 1.67650 A18 2.35846 0.00277 0.00000 0.06535 0.06486 2.42332 A19 2.11993 -0.00181 0.00000 -0.02719 -0.02850 2.09143 A20 2.06675 0.00156 0.00000 0.01501 0.01249 2.07924 A21 2.03425 -0.00116 0.00000 -0.02567 -0.02742 2.00684 A22 2.15940 -0.00208 0.00000 -0.03247 -0.03213 2.12727 A23 2.02930 0.00120 0.00000 0.01678 0.01666 2.04596 A24 2.02930 0.00120 0.00000 0.01678 0.01666 2.04596 A25 0.96939 0.00138 0.00000 0.02809 0.02771 0.99710 A26 1.68112 -0.00084 0.00000 -0.00487 -0.00462 1.67650 A27 2.35846 0.00277 0.00000 0.06534 0.06486 2.42332 A28 2.11993 -0.00181 0.00000 -0.02719 -0.02850 2.09143 A29 2.06675 0.00156 0.00000 0.01501 0.01249 2.07924 A30 2.03425 -0.00116 0.00000 -0.02567 -0.02742 2.00684 D1 0.88291 -0.00200 0.00000 -0.09068 -0.09112 0.79179 D2 -1.86353 -0.00327 0.00000 -0.09846 -0.09896 -1.96249 D3 3.10471 0.00091 0.00000 -0.01311 -0.01308 3.09163 D4 0.35827 -0.00037 0.00000 -0.02088 -0.02092 0.33735 D5 -0.42139 -0.00350 0.00000 -0.13051 -0.12993 -0.55132 D6 3.11536 -0.00477 0.00000 -0.13829 -0.13777 2.97759 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97535 0.00211 0.00000 0.03981 0.04037 1.01572 D9 -1.44171 0.00210 0.00000 0.01214 0.01280 -1.42891 D10 1.44171 -0.00210 0.00000 -0.01214 -0.01280 1.42891 D11 -0.72454 0.00001 0.00000 0.02768 0.02757 -0.69697 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97535 -0.00211 0.00000 -0.03981 -0.04037 -1.01572 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72454 -0.00001 0.00000 -0.02768 -0.02757 0.69697 D16 -0.88291 0.00200 0.00000 0.09069 0.09112 -0.79179 D17 -3.10471 -0.00091 0.00000 0.01312 0.01308 -3.09163 D18 0.42139 0.00350 0.00000 0.13051 0.12993 0.55132 D19 1.86353 0.00327 0.00000 0.09847 0.09896 1.96249 D20 -0.35827 0.00037 0.00000 0.02090 0.02092 -0.33735 D21 -3.11536 0.00477 0.00000 0.13829 0.13777 -2.97759 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97535 -0.00211 0.00000 -0.03981 -0.04037 -1.01572 D24 1.44171 -0.00210 0.00000 -0.01212 -0.01280 1.42891 D25 -1.44171 0.00210 0.00000 0.01212 0.01280 -1.42891 D26 0.72454 -0.00001 0.00000 -0.02769 -0.02757 0.69697 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97535 0.00211 0.00000 0.03981 0.04037 1.01572 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72454 0.00001 0.00000 0.02769 0.02757 -0.69697 D31 0.88291 -0.00200 0.00000 -0.09069 -0.09112 0.79179 D32 -1.86353 -0.00327 0.00000 -0.09847 -0.09896 -1.96249 D33 -0.42139 -0.00350 0.00000 -0.13051 -0.12993 -0.55132 D34 3.11536 -0.00477 0.00000 -0.13829 -0.13777 2.97759 D35 3.10471 0.00091 0.00000 -0.01312 -0.01308 3.09163 D36 0.35827 -0.00037 0.00000 -0.02090 -0.02092 0.33735 D37 -0.88291 0.00200 0.00000 0.09068 0.09112 -0.79179 D38 0.42139 0.00350 0.00000 0.13051 0.12993 0.55132 D39 -3.10471 -0.00091 0.00000 0.01311 0.01308 -3.09163 D40 1.86353 0.00327 0.00000 0.09846 0.09896 1.96249 D41 -3.11536 0.00477 0.00000 0.13829 0.13777 -2.97759 D42 -0.35827 0.00037 0.00000 0.02088 0.02092 -0.33735 Item Value Threshold Converged? Maximum Force 0.006471 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.149490 0.001800 NO RMS Displacement 0.044442 0.001200 NO Predicted change in Energy=-7.894025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532474 -0.119633 0.416328 2 6 0 -1.119130 0.456810 -0.774964 3 6 0 -0.156517 -0.133951 -1.579138 4 6 0 0.156517 0.133951 1.579138 5 6 0 1.119130 -0.456810 0.774964 6 6 0 1.532474 0.119633 -0.416328 7 1 0 -2.247740 0.399249 1.028193 8 1 0 -1.274216 1.516808 -0.889508 9 1 0 1.274216 -1.516808 0.889508 10 1 0 1.539012 1.188904 -0.518526 11 1 0 2.247740 -0.399249 -1.028193 12 1 0 -1.539012 -1.188904 0.518526 13 1 0 0.164543 0.374147 -2.470194 14 1 0 -0.070493 -1.204185 -1.611176 15 1 0 0.070493 1.204185 1.611176 16 1 0 -0.164543 -0.374147 2.470194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386477 0.000000 3 C 2.423911 1.386477 0.000000 4 C 2.066186 2.696908 3.185038 0.000000 5 C 2.696908 2.871722 2.696908 1.386477 0.000000 6 C 3.185038 2.696908 2.066186 2.423911 1.386477 7 H 1.074813 2.128016 3.384626 2.480801 3.483214 8 H 2.109466 1.077389 2.109466 3.170726 3.520475 9 H 3.170726 3.520475 3.170726 2.109466 1.077389 10 H 3.467022 2.769014 2.397845 2.724777 2.134898 11 H 4.056457 3.483214 2.480801 3.384626 2.128016 12 H 1.074163 2.134898 2.724777 2.397845 2.769014 13 H 3.384626 2.128016 1.074813 4.056457 3.483214 14 H 2.724777 2.134898 1.074163 3.467022 2.769014 15 H 2.397845 2.769014 3.467022 1.074163 2.134898 16 H 2.480801 3.483214 4.056457 1.074813 2.128016 6 7 8 9 10 6 C 0.000000 7 H 4.056457 0.000000 8 H 3.170726 2.423689 0.000000 9 H 2.109466 4.011818 4.343067 0.000000 10 H 1.074163 4.165979 2.856466 3.061626 0.000000 11 H 1.074813 5.007561 4.011818 2.423689 1.812260 12 H 3.467022 1.812260 3.061626 2.856466 4.025378 13 H 2.480801 4.249524 2.423689 4.011818 2.522300 14 H 2.397845 3.778581 3.061626 2.856466 3.084033 15 H 2.724777 2.522300 2.856466 3.061626 2.586970 16 H 3.384626 2.649003 4.011818 2.423689 3.778581 11 12 13 14 15 11 H 0.000000 12 H 4.165979 0.000000 13 H 2.649003 3.778581 0.000000 14 H 2.522300 2.586970 1.812260 0.000000 15 H 3.778581 3.084033 4.165979 4.025378 0.000000 16 H 4.249524 2.522300 5.007561 4.165979 1.812260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.033093 -1.211956 2 6 0 -0.620435 1.294897 0.000000 3 6 0 0.000000 1.033093 1.211956 4 6 0 0.000000 -1.033093 -1.211956 5 6 0 0.620435 -1.294897 0.000000 6 6 0 0.000000 -1.033093 1.211956 7 1 0 -0.539258 1.209754 -2.124762 8 1 0 -1.696088 1.356040 0.000000 9 1 0 1.696088 -1.356040 0.000000 10 1 0 -1.068142 -1.112154 1.293485 11 1 0 0.539258 -1.209754 2.124762 12 1 0 1.068142 1.112154 -1.293485 13 1 0 -0.539258 1.209754 2.124762 14 1 0 1.068142 1.112154 1.293485 15 1 0 -1.068142 -1.112154 -1.293485 16 1 0 0.539258 -1.209754 -2.124762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519218 3.9833475 2.4444568 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0130496005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006190 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617943271 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006299582 -0.000588641 0.001216384 2 6 0.000846413 0.001943277 0.000569694 3 6 0.003372596 -0.000558183 0.005461213 4 6 -0.003372596 0.000558183 -0.005461213 5 6 -0.000846413 -0.001943277 -0.000569694 6 6 -0.006299582 0.000588641 -0.001216384 7 1 -0.000705989 -0.000964597 0.000200306 8 1 -0.003183489 -0.001186892 -0.002186631 9 1 0.003183489 0.001186892 0.002186631 10 1 0.003225778 -0.000440383 0.002105500 11 1 0.000705989 0.000964597 -0.000200306 12 1 -0.003225778 0.000440383 -0.002105500 13 1 -0.000070251 -0.000971212 -0.000721666 14 1 -0.003111782 0.000439197 -0.002270822 15 1 0.003111782 -0.000439197 0.002270822 16 1 0.000070251 0.000971212 0.000721666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299582 RMS 0.002390668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003390631 RMS 0.001240579 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00454 0.00821 0.01115 0.01416 0.01626 Eigenvalues --- 0.01822 0.02084 0.02102 0.02167 0.02559 Eigenvalues --- 0.02596 0.03110 0.03334 0.03462 0.05937 Eigenvalues --- 0.06136 0.08455 0.08827 0.08887 0.11111 Eigenvalues --- 0.11979 0.12631 0.13001 0.14865 0.14886 Eigenvalues --- 0.14958 0.18073 0.21261 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34532 0.34597 0.34621 0.35927 0.37356 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.24721 0.24721 0.22495 0.22495 0.22495 D15 D25 D9 D24 D10 1 0.22495 0.22338 0.22338 0.22338 0.22338 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9864 Tangent TS vect // Eig F Eigenval 1 R1 0.03031 -0.00654 0.00000 0.01416 2 R2 -0.65794 0.64656 0.00000 0.00821 3 R3 0.00178 0.00000 -0.00759 0.01115 4 R4 0.00130 0.00000 0.00000 0.00454 5 R5 -0.03031 0.00654 0.00000 0.01626 6 R6 0.00000 0.00000 -0.00241 0.01822 7 R7 0.65794 -0.64656 0.00000 0.02084 8 R8 -0.00178 0.00000 0.00000 0.02102 9 R9 -0.00130 0.00000 0.00000 0.02167 10 R10 -0.03031 0.00654 0.00000 0.02559 11 R11 -0.00130 0.00000 0.00173 0.02596 12 R12 -0.00178 0.00000 -0.00060 0.03110 13 R13 0.03031 -0.00654 0.00000 0.03334 14 R14 0.00000 0.00000 0.00000 0.03462 15 R15 0.00130 0.00000 0.00000 0.05937 16 R16 0.00178 0.00000 0.00608 0.06136 17 A1 0.07434 -0.07652 0.00000 0.08455 18 A2 0.00077 -0.01330 0.00000 0.08827 19 A3 -0.01134 0.00266 -0.00116 0.08887 20 A4 -0.01505 0.01820 0.00000 0.11111 21 A5 0.00485 0.01504 0.00000 0.11979 22 A6 -0.01674 0.01900 0.00000 0.12631 23 A7 0.00000 0.00000 0.00263 0.13001 24 A8 0.01115 0.00017 0.00000 0.14865 25 A9 -0.01115 -0.00017 0.00000 0.14886 26 A10 -0.07434 0.07652 0.00000 0.14958 27 A11 -0.00077 0.01330 0.00000 0.18073 28 A12 0.01134 -0.00266 -0.00449 0.21261 29 A13 0.01505 -0.01820 0.00000 0.34437 30 A14 -0.00485 -0.01504 0.00000 0.34437 31 A15 0.01674 -0.01900 0.00000 0.34437 32 A16 -0.07434 0.07652 0.00049 0.34438 33 A17 -0.00485 -0.01504 0.00000 0.34441 34 A18 0.01505 -0.01820 0.00000 0.34441 35 A19 0.01134 -0.00266 0.00000 0.34441 36 A20 -0.00077 0.01330 -0.00102 0.34532 37 A21 0.01674 -0.01900 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00114 0.34621 39 A23 -0.01115 -0.00017 0.00087 0.35927 40 A24 0.01115 0.00017 0.00000 0.37356 41 A25 0.07434 -0.07652 0.00000 0.39075 42 A26 0.00485 0.01504 0.00000 0.39075 43 A27 -0.01505 0.01820 0.000001000.00000 44 A28 -0.01134 0.00266 0.000001000.00000 45 A29 0.00077 -0.01330 0.000001000.00000 46 A30 -0.01674 0.01900 0.000001000.00000 47 D1 0.06207 -0.05872 0.000001000.00000 48 D2 0.06440 -0.05869 0.000001000.00000 49 D3 0.05633 -0.04495 0.000001000.00000 50 D4 0.05867 -0.04491 0.000001000.00000 51 D5 -0.00864 -0.02118 0.000001000.00000 52 D6 -0.00630 -0.02114 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03773 -0.01392 0.000001000.00000 55 D9 0.08765 -0.11151 0.000001000.00000 56 D10 -0.08765 0.11151 0.000001000.00000 57 D11 -0.04991 0.09759 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03773 0.01392 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04991 -0.09759 0.000001000.00000 62 D16 0.06207 -0.05872 0.000001000.00000 63 D17 0.05633 -0.04495 0.000001000.00000 64 D18 -0.00864 -0.02118 0.000001000.00000 65 D19 0.06440 -0.05869 0.000001000.00000 66 D20 0.05867 -0.04491 0.000001000.00000 67 D21 -0.00630 -0.02114 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03773 -0.01392 0.000001000.00000 70 D24 0.08765 -0.11151 0.000001000.00000 71 D25 -0.08765 0.11151 0.000001000.00000 72 D26 -0.04991 0.09759 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03773 0.01392 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04991 -0.09759 0.000001000.00000 77 D31 -0.06207 0.05872 0.000001000.00000 78 D32 -0.06440 0.05869 0.000001000.00000 79 D33 0.00864 0.02118 0.000001000.00000 80 D34 0.00630 0.02114 0.000001000.00000 81 D35 -0.05633 0.04495 0.000001000.00000 82 D36 -0.05867 0.04491 0.000001000.00000 83 D37 -0.06207 0.05872 0.000001000.00000 84 D38 0.00864 0.02118 0.000001000.00000 85 D39 -0.05633 0.04495 0.000001000.00000 86 D40 -0.06440 0.05869 0.000001000.00000 87 D41 0.00630 0.02114 0.000001000.00000 88 D42 -0.05867 0.04491 0.000001000.00000 RFO step: Lambda0=1.415863118D-02 Lambda=-4.71538248D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06744574 RMS(Int)= 0.00298945 Iteration 2 RMS(Cart)= 0.00271724 RMS(Int)= 0.00137385 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00137385 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137385 ClnCor: largest displacement from symmetrization is 2.57D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 0.00014 0.00000 0.00218 0.00209 2.62215 R2 6.01885 -0.00117 0.00000 0.01245 0.01252 6.03137 R3 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R4 2.02987 -0.00062 0.00000 0.00017 0.00017 2.03005 R5 2.62006 0.00014 0.00000 0.00218 0.00209 2.62215 R6 2.03597 -0.00048 0.00000 -0.00174 -0.00174 2.03423 R7 6.01885 -0.00117 0.00000 0.01250 0.01252 6.03137 R8 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R9 2.02987 -0.00062 0.00000 0.00017 0.00017 2.03005 R10 2.62006 0.00014 0.00000 0.00218 0.00209 2.62215 R11 2.02987 -0.00062 0.00000 0.00017 0.00017 2.03005 R12 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 R13 2.62006 0.00014 0.00000 0.00218 0.00209 2.62215 R14 2.03597 -0.00048 0.00000 -0.00174 -0.00174 2.03423 R15 2.02987 -0.00062 0.00000 0.00017 0.00017 2.03005 R16 2.03110 0.00012 0.00000 0.00157 0.00157 2.03267 A1 0.99710 0.00112 0.00000 0.02357 0.02447 1.02157 A2 2.07924 0.00009 0.00000 0.00171 -0.00053 2.07870 A3 2.09143 -0.00075 0.00000 -0.04534 -0.04834 2.04309 A4 2.42332 0.00014 0.00000 0.03763 0.03687 2.46019 A5 1.67650 0.00089 0.00000 0.03319 0.03383 1.71033 A6 2.00684 -0.00062 0.00000 -0.02106 -0.02526 1.98157 A7 2.12727 -0.00339 0.00000 -0.03982 -0.04043 2.08684 A8 2.04596 0.00188 0.00000 0.03039 0.02997 2.07593 A9 2.04596 0.00188 0.00000 0.03039 0.02997 2.07593 A10 0.99710 0.00112 0.00000 0.02356 0.02447 1.02157 A11 2.07924 0.00009 0.00000 0.00171 -0.00053 2.07870 A12 2.09143 -0.00075 0.00000 -0.04534 -0.04834 2.04309 A13 2.42332 0.00014 0.00000 0.03763 0.03687 2.46019 A14 1.67650 0.00089 0.00000 0.03319 0.03383 1.71033 A15 2.00684 -0.00062 0.00000 -0.02105 -0.02526 1.98157 A16 0.99710 0.00112 0.00000 0.02356 0.02447 1.02157 A17 1.67650 0.00089 0.00000 0.03319 0.03383 1.71033 A18 2.42332 0.00014 0.00000 0.03763 0.03687 2.46019 A19 2.09143 -0.00075 0.00000 -0.04534 -0.04834 2.04309 A20 2.07924 0.00009 0.00000 0.00171 -0.00053 2.07870 A21 2.00684 -0.00062 0.00000 -0.02105 -0.02526 1.98157 A22 2.12727 -0.00339 0.00000 -0.03982 -0.04043 2.08684 A23 2.04596 0.00188 0.00000 0.03039 0.02997 2.07593 A24 2.04596 0.00188 0.00000 0.03039 0.02997 2.07593 A25 0.99710 0.00112 0.00000 0.02357 0.02447 1.02157 A26 1.67650 0.00089 0.00000 0.03319 0.03383 1.71033 A27 2.42332 0.00014 0.00000 0.03763 0.03687 2.46019 A28 2.09143 -0.00075 0.00000 -0.04534 -0.04834 2.04309 A29 2.07924 0.00009 0.00000 0.00171 -0.00053 2.07870 A30 2.00684 -0.00062 0.00000 -0.02106 -0.02526 1.98157 D1 0.79179 0.00118 0.00000 0.00499 0.00429 0.79608 D2 -1.96249 -0.00035 0.00000 -0.06317 -0.06387 -2.02636 D3 3.09163 0.00150 0.00000 0.05362 0.05275 -3.13880 D4 0.33735 -0.00003 0.00000 -0.01453 -0.01541 0.32195 D5 -0.55132 -0.00149 0.00000 -0.09501 -0.09348 -0.64480 D6 2.97759 -0.00301 0.00000 -0.16317 -0.16164 2.81595 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01572 0.00184 0.00000 0.08497 0.08535 1.10107 D9 -1.42891 0.00127 0.00000 0.00939 0.00926 -1.41965 D10 1.42891 -0.00127 0.00000 -0.00939 -0.00926 1.41965 D11 -0.69697 0.00057 0.00000 0.07558 0.07609 -0.62088 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01572 -0.00184 0.00000 -0.08497 -0.08535 -1.10107 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69697 -0.00057 0.00000 -0.07558 -0.07609 0.62088 D16 -0.79179 -0.00118 0.00000 -0.00499 -0.00429 -0.79608 D17 -3.09163 -0.00150 0.00000 -0.05362 -0.05275 3.13880 D18 0.55132 0.00149 0.00000 0.09501 0.09348 0.64480 D19 1.96249 0.00035 0.00000 0.06317 0.06387 2.02636 D20 -0.33735 0.00003 0.00000 0.01454 0.01541 -0.32195 D21 -2.97759 0.00301 0.00000 0.16317 0.16164 -2.81595 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01572 -0.00184 0.00000 -0.08497 -0.08535 -1.10107 D24 1.42891 -0.00127 0.00000 -0.00938 -0.00926 1.41965 D25 -1.42891 0.00127 0.00000 0.00938 0.00926 -1.41965 D26 0.69697 -0.00057 0.00000 -0.07559 -0.07609 0.62088 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01572 0.00184 0.00000 0.08497 0.08535 1.10107 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69697 0.00057 0.00000 0.07559 0.07609 -0.62088 D31 0.79179 0.00118 0.00000 0.00499 0.00429 0.79608 D32 -1.96249 -0.00035 0.00000 -0.06317 -0.06387 -2.02636 D33 -0.55132 -0.00149 0.00000 -0.09501 -0.09348 -0.64480 D34 2.97759 -0.00301 0.00000 -0.16317 -0.16164 2.81595 D35 3.09163 0.00150 0.00000 0.05362 0.05275 -3.13880 D36 0.33735 -0.00003 0.00000 -0.01454 -0.01541 0.32195 D37 -0.79179 -0.00118 0.00000 -0.00499 -0.00429 -0.79608 D38 0.55132 0.00149 0.00000 0.09501 0.09348 0.64480 D39 -3.09163 -0.00150 0.00000 -0.05362 -0.05275 3.13880 D40 1.96249 0.00035 0.00000 0.06317 0.06387 2.02636 D41 -2.97759 0.00301 0.00000 0.16317 0.16164 -2.81595 D42 -0.33735 0.00003 0.00000 0.01453 0.01541 -0.32195 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.251221 0.001800 NO RMS Displacement 0.067823 0.001200 NO Predicted change in Energy=-2.857584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541241 -0.124538 0.394645 2 6 0 -1.143484 0.474892 -0.791887 3 6 0 -0.179933 -0.138704 -1.579577 4 6 0 0.179933 0.138704 1.579577 5 6 0 1.143484 -0.474892 0.791887 6 6 0 1.541241 0.124538 -0.394645 7 1 0 -2.290597 0.356342 0.998159 8 1 0 -1.350975 1.520388 -0.942462 9 1 0 1.350975 -1.520388 0.942462 10 1 0 1.607338 1.196730 -0.402336 11 1 0 2.290597 -0.356342 -0.998159 12 1 0 -1.607338 -1.196730 0.402336 13 1 0 0.120947 0.331248 -2.499157 14 1 0 -0.203434 -1.211338 -1.633660 15 1 0 0.203434 1.211338 1.633660 16 1 0 -0.120947 -0.331248 2.499157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387583 0.000000 3 C 2.398106 1.387583 0.000000 4 C 2.106135 2.736476 3.191664 0.000000 5 C 2.736476 2.939499 2.736476 1.387583 0.000000 6 C 3.191664 2.736476 2.106135 2.398106 1.387583 7 H 1.075644 2.129364 3.368189 2.547339 3.539267 8 H 2.128342 1.076469 2.128342 3.257824 3.634754 9 H 3.257824 3.634754 3.257824 2.128342 1.076469 10 H 3.506348 2.870508 2.522621 2.661744 2.106098 11 H 4.083702 3.539267 2.547339 3.368189 2.129364 12 H 1.074255 2.106098 2.661744 2.522621 2.870508 13 H 3.368189 2.129364 1.075644 4.083702 3.539267 14 H 2.661744 2.106098 1.074255 3.506348 2.870508 15 H 2.522621 2.870508 3.506348 1.074255 2.106098 16 H 2.547339 3.539267 4.083702 1.075644 2.129364 6 7 8 9 10 6 C 0.000000 7 H 4.083702 0.000000 8 H 3.257824 2.450287 0.000000 9 H 2.128342 4.097104 4.483279 0.000000 10 H 1.074255 4.226291 3.024583 3.042521 0.000000 11 H 1.075644 5.047826 4.097104 2.450287 1.798299 12 H 3.506348 1.798299 3.042521 3.024583 4.087821 13 H 2.547339 4.248223 2.450287 4.097104 2.712024 14 H 2.522621 3.706797 3.042521 3.024583 3.254819 15 H 2.661744 2.712024 3.024583 3.042521 2.473143 16 H 3.368189 2.726381 4.097104 2.450287 3.706797 11 12 13 14 15 11 H 0.000000 12 H 4.226291 0.000000 13 H 2.726381 3.706797 0.000000 14 H 2.712024 2.473143 1.798299 0.000000 15 H 3.706797 3.254819 4.226291 4.087821 0.000000 16 H 4.248223 2.712024 5.047826 4.226291 1.798299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.053067 -1.199053 2 6 0 -0.645026 1.320645 0.000000 3 6 0 0.000000 1.053067 1.199053 4 6 0 0.000000 -1.053067 -1.199053 5 6 0 0.645026 -1.320645 0.000000 6 6 0 0.000000 -1.053067 1.199053 7 1 0 -0.505982 1.265808 -2.124111 8 1 0 -1.714376 1.444252 0.000000 9 1 0 1.714376 -1.444252 0.000000 10 1 0 -1.057766 -1.236766 1.236572 11 1 0 0.505982 -1.265808 2.124111 12 1 0 1.057766 1.236766 -1.236572 13 1 0 -0.505982 1.265808 2.124111 14 1 0 1.057766 1.236766 1.236572 15 1 0 -1.057766 -1.236766 -1.236572 16 1 0 0.505982 -1.265808 -2.124111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187012 3.7892959 2.3988248 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3853523770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001514 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614905988 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002100082 0.004116237 -0.000367720 2 6 0.004407895 0.002000035 0.003025076 3 6 -0.001062714 0.004105442 -0.001872152 4 6 0.001062714 -0.004105442 0.001872152 5 6 -0.004407895 -0.002000035 -0.003025076 6 6 0.002100082 -0.004116237 0.000367720 7 1 0.001738742 0.001034452 0.001761553 8 1 0.001677195 -0.000272247 0.001158449 9 1 -0.001677195 0.000272247 -0.001158449 10 1 -0.005717292 0.000902429 -0.005949942 11 1 -0.001738742 -0.001034452 -0.001761553 12 1 0.005717292 -0.000902429 0.005949942 13 1 0.002271526 0.001028908 0.000988889 14 1 0.007587659 -0.000921892 0.003237464 15 1 -0.007587659 0.000921892 -0.003237464 16 1 -0.002271526 -0.001028908 -0.000988889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007587659 RMS 0.003109045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012031480 RMS 0.004606283 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00283 0.00449 0.00838 0.01402 0.01595 Eigenvalues --- 0.01855 0.01977 0.01992 0.02219 0.02489 Eigenvalues --- 0.02767 0.03524 0.03677 0.05023 0.06000 Eigenvalues --- 0.08186 0.08667 0.08704 0.08921 0.10862 Eigenvalues --- 0.11702 0.12386 0.13163 0.15115 0.15115 Eigenvalues --- 0.15176 0.17963 0.24837 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34597 0.34623 0.36621 0.37303 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D34 D21 1 0.32414 0.32414 -0.24113 0.24113 -0.24113 D6 D40 D19 D32 D2 1 0.24113 -0.20409 -0.20409 0.20409 0.20409 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9590 Tangent TS vect // Eig F Eigenval 1 R1 0.02920 -0.00622 0.00000 0.01402 2 R2 -0.65546 0.61921 0.00000 0.00449 3 R3 0.00177 0.00000 0.00000 0.00838 4 R4 0.00130 0.00000 -0.00602 -0.00283 5 R5 -0.02920 0.00622 0.00000 0.01595 6 R6 0.00000 0.00000 0.00110 0.01855 7 R7 0.65546 -0.61921 0.00000 0.01977 8 R8 -0.00177 0.00000 0.00000 0.01992 9 R9 -0.00130 0.00000 0.00000 0.02219 10 R10 -0.02920 0.00622 0.00104 0.02489 11 R11 -0.00130 0.00000 0.00000 0.02767 12 R12 -0.00177 0.00000 0.00000 0.03524 13 R13 0.02920 -0.00622 0.00000 0.03677 14 R14 0.00000 0.00000 -0.00753 0.05023 15 R15 0.00130 0.00000 0.00000 0.06000 16 R16 0.00177 0.00000 0.00000 0.08186 17 A1 0.07549 -0.07463 0.00000 0.08667 18 A2 -0.00274 -0.02341 -0.01690 0.08704 19 A3 -0.01673 -0.00405 -0.00702 0.08921 20 A4 -0.01688 0.02224 0.00000 0.10862 21 A5 0.01059 0.01975 0.00000 0.11702 22 A6 -0.01717 0.01990 0.00000 0.12386 23 A7 0.00000 0.00000 -0.00868 0.13163 24 A8 0.00848 0.00019 0.00000 0.15115 25 A9 -0.00848 -0.00019 0.00000 0.15115 26 A10 -0.07549 0.07463 0.00000 0.15176 27 A11 0.00274 0.02341 0.00000 0.17963 28 A12 0.01673 0.00405 0.03294 0.24837 29 A13 0.01688 -0.02224 0.00000 0.34437 30 A14 -0.01059 -0.01975 0.00000 0.34437 31 A15 0.01717 -0.01990 0.00000 0.34437 32 A16 -0.07549 0.07463 -0.00027 0.34439 33 A17 -0.01059 -0.01975 0.00000 0.34441 34 A18 0.01688 -0.02224 0.00000 0.34441 35 A19 0.01673 0.00405 0.00000 0.34441 36 A20 0.00274 0.02341 0.00059 0.34536 37 A21 0.01717 -0.01990 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00126 0.34623 39 A23 -0.00848 -0.00019 0.01656 0.36621 40 A24 0.00848 0.00019 0.00000 0.37303 41 A25 0.07549 -0.07463 0.00000 0.39075 42 A26 0.01059 0.01975 0.00000 0.39075 43 A27 -0.01688 0.02224 0.000001000.00000 44 A28 -0.01673 -0.00405 0.000001000.00000 45 A29 -0.00274 -0.02341 0.000001000.00000 46 A30 -0.01717 0.01990 0.000001000.00000 47 D1 0.06383 -0.05822 0.000001000.00000 48 D2 0.06538 -0.05819 0.000001000.00000 49 D3 0.05813 -0.03789 0.000001000.00000 50 D4 0.05968 -0.03786 0.000001000.00000 51 D5 -0.00646 -0.04254 0.000001000.00000 52 D6 -0.00491 -0.04251 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03786 0.00550 0.000001000.00000 55 D9 0.08989 -0.13423 0.000001000.00000 56 D10 -0.08989 0.13423 0.000001000.00000 57 D11 -0.05203 0.13974 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03786 -0.00550 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05203 -0.13974 0.000001000.00000 62 D16 0.06383 -0.05822 0.000001000.00000 63 D17 0.05813 -0.03789 0.000001000.00000 64 D18 -0.00646 -0.04254 0.000001000.00000 65 D19 0.06538 -0.05819 0.000001000.00000 66 D20 0.05968 -0.03786 0.000001000.00000 67 D21 -0.00491 -0.04251 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03786 0.00550 0.000001000.00000 70 D24 0.08989 -0.13423 0.000001000.00000 71 D25 -0.08989 0.13423 0.000001000.00000 72 D26 -0.05203 0.13974 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03786 -0.00550 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05203 -0.13974 0.000001000.00000 77 D31 -0.06383 0.05822 0.000001000.00000 78 D32 -0.06538 0.05819 0.000001000.00000 79 D33 0.00646 0.04254 0.000001000.00000 80 D34 0.00491 0.04251 0.000001000.00000 81 D35 -0.05813 0.03789 0.000001000.00000 82 D36 -0.05968 0.03786 0.000001000.00000 83 D37 -0.06383 0.05822 0.000001000.00000 84 D38 0.00646 0.04254 0.000001000.00000 85 D39 -0.05813 0.03789 0.000001000.00000 86 D40 -0.06538 0.05819 0.000001000.00000 87 D41 0.00491 0.04251 0.000001000.00000 88 D42 -0.05968 0.03786 0.000001000.00000 RFO step: Lambda0=1.402357997D-02 Lambda=-1.31896313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.06317268 RMS(Int)= 0.00215314 Iteration 2 RMS(Cart)= 0.00190347 RMS(Int)= 0.00083600 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00083599 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083599 ClnCor: largest displacement from symmetrization is 6.46D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62215 0.00619 0.00000 0.01680 0.01532 2.63747 R2 6.03137 -0.01203 0.00000 -0.19657 -0.19524 5.83613 R3 2.03267 0.00024 0.00000 0.00216 0.00216 2.03483 R4 2.03005 0.00059 0.00000 0.00284 0.00284 2.03289 R5 2.62215 0.00619 0.00000 0.01680 0.01532 2.63747 R6 2.03423 -0.00075 0.00000 -0.00191 -0.00191 2.03232 R7 6.03137 -0.01203 0.00000 -0.19657 -0.19524 5.83613 R8 2.03267 0.00024 0.00000 0.00216 0.00216 2.03483 R9 2.03005 0.00059 0.00000 0.00284 0.00284 2.03289 R10 2.62215 0.00619 0.00000 0.01680 0.01532 2.63747 R11 2.03005 0.00059 0.00000 0.00284 0.00284 2.03289 R12 2.03267 0.00024 0.00000 0.00216 0.00216 2.03483 R13 2.62215 0.00619 0.00000 0.01680 0.01532 2.63747 R14 2.03423 -0.00075 0.00000 -0.00191 -0.00191 2.03232 R15 2.03005 0.00059 0.00000 0.00284 0.00284 2.03289 R16 2.03267 0.00024 0.00000 0.00216 0.00216 2.03483 A1 1.02157 -0.00835 0.00000 -0.01535 -0.01595 1.00562 A2 2.07870 0.00402 0.00000 -0.00813 -0.00644 2.07226 A3 2.04309 0.00257 0.00000 -0.00012 -0.00043 2.04265 A4 2.46019 0.00259 0.00000 0.04605 0.04590 2.50609 A5 1.71033 -0.00176 0.00000 -0.00552 -0.00586 1.70448 A6 1.98157 -0.00090 0.00000 -0.01281 -0.01397 1.96760 A7 2.08684 0.00943 0.00000 0.00195 -0.00061 2.08623 A8 2.07593 -0.00507 0.00000 0.00138 0.00249 2.07842 A9 2.07593 -0.00507 0.00000 0.00138 0.00249 2.07842 A10 1.02157 -0.00835 0.00000 -0.01535 -0.01595 1.00562 A11 2.07870 0.00402 0.00000 -0.00812 -0.00644 2.07226 A12 2.04309 0.00257 0.00000 -0.00012 -0.00043 2.04265 A13 2.46019 0.00259 0.00000 0.04605 0.04590 2.50609 A14 1.71033 -0.00176 0.00000 -0.00552 -0.00586 1.70448 A15 1.98157 -0.00090 0.00000 -0.01281 -0.01397 1.96760 A16 1.02157 -0.00835 0.00000 -0.01535 -0.01595 1.00562 A17 1.71033 -0.00176 0.00000 -0.00552 -0.00586 1.70448 A18 2.46019 0.00259 0.00000 0.04605 0.04590 2.50609 A19 2.04309 0.00257 0.00000 -0.00012 -0.00043 2.04265 A20 2.07870 0.00402 0.00000 -0.00812 -0.00644 2.07226 A21 1.98157 -0.00090 0.00000 -0.01281 -0.01397 1.96760 A22 2.08684 0.00943 0.00000 0.00195 -0.00061 2.08623 A23 2.07593 -0.00507 0.00000 0.00138 0.00249 2.07842 A24 2.07593 -0.00507 0.00000 0.00138 0.00249 2.07842 A25 1.02157 -0.00835 0.00000 -0.01535 -0.01595 1.00562 A26 1.71033 -0.00176 0.00000 -0.00552 -0.00586 1.70448 A27 2.46019 0.00259 0.00000 0.04605 0.04590 2.50609 A28 2.04309 0.00257 0.00000 -0.00012 -0.00043 2.04265 A29 2.07870 0.00402 0.00000 -0.00813 -0.00644 2.07226 A30 1.98157 -0.00090 0.00000 -0.01281 -0.01397 1.96760 D1 0.79608 -0.00621 0.00000 -0.07003 -0.07074 0.72535 D2 -2.02636 -0.00279 0.00000 -0.08671 -0.08685 -2.11321 D3 -3.13880 -0.00588 0.00000 -0.01563 -0.01650 3.12789 D4 0.32195 -0.00246 0.00000 -0.03231 -0.03261 0.28933 D5 -0.64480 0.00284 0.00000 -0.05371 -0.05369 -0.69848 D6 2.81595 0.00626 0.00000 -0.07039 -0.06980 2.74615 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10107 -0.00540 0.00000 -0.00560 -0.00579 1.09528 D9 -1.41965 -0.00414 0.00000 -0.05095 -0.05183 -1.47148 D10 1.41965 0.00414 0.00000 0.05095 0.05183 1.47148 D11 -0.62088 -0.00127 0.00000 0.04534 0.04604 -0.57483 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.10107 0.00540 0.00000 0.00560 0.00579 -1.09528 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62088 0.00127 0.00000 -0.04534 -0.04604 0.57483 D16 -0.79608 0.00621 0.00000 0.07003 0.07074 -0.72535 D17 3.13880 0.00588 0.00000 0.01563 0.01650 -3.12789 D18 0.64480 -0.00284 0.00000 0.05371 0.05369 0.69848 D19 2.02636 0.00279 0.00000 0.08671 0.08685 2.11321 D20 -0.32195 0.00246 0.00000 0.03231 0.03261 -0.28933 D21 -2.81595 -0.00626 0.00000 0.07039 0.06980 -2.74615 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10107 0.00540 0.00000 0.00560 0.00579 -1.09528 D24 1.41965 0.00414 0.00000 0.05094 0.05183 1.47148 D25 -1.41965 -0.00414 0.00000 -0.05094 -0.05183 -1.47148 D26 0.62088 0.00127 0.00000 -0.04534 -0.04604 0.57483 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10107 -0.00540 0.00000 -0.00560 -0.00579 1.09528 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62088 -0.00127 0.00000 0.04534 0.04604 -0.57483 D31 0.79608 -0.00621 0.00000 -0.07003 -0.07074 0.72535 D32 -2.02636 -0.00279 0.00000 -0.08671 -0.08685 -2.11321 D33 -0.64480 0.00284 0.00000 -0.05371 -0.05369 -0.69848 D34 2.81595 0.00626 0.00000 -0.07039 -0.06980 2.74615 D35 -3.13880 -0.00588 0.00000 -0.01563 -0.01650 3.12789 D36 0.32195 -0.00246 0.00000 -0.03231 -0.03261 0.28933 D37 -0.79608 0.00621 0.00000 0.07003 0.07074 -0.72535 D38 0.64480 -0.00284 0.00000 0.05371 0.05369 0.69848 D39 3.13880 0.00588 0.00000 0.01563 0.01650 -3.12789 D40 2.02636 0.00279 0.00000 0.08671 0.08685 2.11321 D41 -2.81595 -0.00626 0.00000 0.07039 0.06980 -2.74615 D42 -0.32195 0.00246 0.00000 0.03231 0.03261 -0.28933 Item Value Threshold Converged? Maximum Force 0.012031 0.000450 NO RMS Force 0.004606 0.000300 NO Maximum Displacement 0.164042 0.001800 NO RMS Displacement 0.063620 0.001200 NO Predicted change in Energy=-6.812932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474185 -0.098476 0.448947 2 6 0 -1.098856 0.486865 -0.761200 3 6 0 -0.105165 -0.112722 -1.536459 4 6 0 0.105165 0.112722 1.536459 5 6 0 1.098856 -0.486865 0.761200 6 6 0 1.474185 0.098476 -0.448947 7 1 0 -2.233106 0.381873 1.042898 8 1 0 -1.360460 1.512987 -0.948949 9 1 0 1.360460 -1.512987 0.948949 10 1 0 1.545782 1.171611 -0.471618 11 1 0 2.233106 -0.381873 -1.042898 12 1 0 -1.545782 -1.171611 0.471618 13 1 0 0.183373 0.356728 -2.461573 14 1 0 -0.116627 -1.186483 -1.600998 15 1 0 0.116627 1.186483 1.600998 16 1 0 -0.183373 -0.356728 2.461573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395691 0.000000 3 C 2.411692 1.395691 0.000000 4 C 1.929154 2.620856 3.088348 0.000000 5 C 2.620856 2.845310 2.620856 1.395691 0.000000 6 C 3.088348 2.620856 1.929154 2.411692 1.395691 7 H 1.076788 2.133615 3.380213 2.404902 3.454855 8 H 2.136320 1.075458 2.136320 3.207188 3.601701 9 H 3.207188 3.601701 3.207188 2.136320 1.075458 10 H 3.403052 2.747152 2.347131 2.688680 2.114268 11 H 4.006235 3.454855 2.404902 3.380213 2.133615 12 H 1.075760 2.114268 2.688680 2.347131 2.747152 13 H 3.380213 2.133615 1.076788 4.006235 3.454855 14 H 2.688680 2.114268 1.075760 3.403052 2.747152 15 H 2.347131 2.747152 3.403052 1.075760 2.114268 16 H 2.404902 3.454855 4.006235 1.076788 2.133615 6 7 8 9 10 6 C 0.000000 7 H 4.006235 0.000000 8 H 3.207188 2.451200 0.000000 9 H 2.136320 4.063623 4.490204 0.000000 10 H 1.075760 4.146979 2.964898 3.042930 0.000000 11 H 1.076788 4.988075 4.063623 2.451200 1.792230 12 H 3.403052 1.792230 3.042930 2.964898 3.992262 13 H 2.404902 4.256914 2.451200 4.063623 2.545607 14 H 2.347131 3.732212 3.042930 2.964898 3.098340 15 H 2.688680 2.545607 2.964898 3.042930 2.517627 16 H 3.380213 2.599919 4.063623 2.451200 3.732212 11 12 13 14 15 11 H 0.000000 12 H 4.146979 0.000000 13 H 2.599919 3.732212 0.000000 14 H 2.545607 2.517627 1.792230 0.000000 15 H 3.732212 3.098340 4.146979 3.992262 0.000000 16 H 4.256914 2.545607 4.988075 4.146979 1.792230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.964577 -1.205846 2 6 0 -0.630294 1.275413 0.000000 3 6 0 0.000000 0.964577 1.205846 4 6 0 0.000000 -0.964577 -1.205846 5 6 0 0.630294 -1.275413 0.000000 6 6 0 0.000000 -0.964577 1.205846 7 1 0 -0.503541 1.198474 -2.128457 8 1 0 -1.685511 1.483083 0.000000 9 1 0 1.685511 -1.483083 0.000000 10 1 0 -1.061970 -1.127895 1.258813 11 1 0 0.503541 -1.198474 2.128457 12 1 0 1.061970 1.127895 -1.258813 13 1 0 -0.503541 1.198474 2.128457 14 1 0 1.061970 1.127895 1.258813 15 1 0 -1.061970 -1.127895 -1.258813 16 1 0 0.503541 -1.198474 -2.128457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134742 4.2156546 2.5366621 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6566344129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.31D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002982 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616879671 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006078514 -0.002134495 -0.006293526 2 6 -0.006045392 0.000429862 -0.004171633 3 6 -0.008057576 -0.002113901 -0.003423412 4 6 0.008057576 0.002113901 0.003423412 5 6 0.006045392 -0.000429862 0.004171633 6 6 0.006078514 0.002134495 0.006293526 7 1 0.000516667 0.001185674 -0.000026843 8 1 0.003604754 0.001130196 0.002477518 9 1 -0.003604754 -0.001130196 -0.002477518 10 1 -0.001531844 -0.000061602 -0.002708908 11 1 -0.000516667 -0.001185674 0.000026843 12 1 0.001531844 0.000061602 0.002708908 13 1 0.000166550 0.001189317 0.000480909 14 1 0.003076884 0.000045525 0.000468232 15 1 -0.003076884 -0.000045525 -0.000468232 16 1 -0.000166550 -0.001189317 -0.000480909 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057576 RMS 0.003288195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007587196 RMS 0.002062703 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00461 0.00694 0.00756 0.01310 0.01584 Eigenvalues --- 0.01768 0.01781 0.01958 0.02074 0.02292 Eigenvalues --- 0.02699 0.03364 0.03526 0.05991 0.06188 Eigenvalues --- 0.08248 0.08745 0.08815 0.09293 0.10984 Eigenvalues --- 0.11852 0.12494 0.13444 0.15192 0.15205 Eigenvalues --- 0.15829 0.18149 0.28322 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34597 0.34625 0.37244 0.38414 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.26365 0.26365 0.22848 0.22848 0.22848 D15 D24 D10 D25 D9 1 0.22848 0.22706 0.22706 0.22706 0.22706 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9390 Tangent TS vect // Eig F Eigenval 1 R1 0.02900 -0.00565 0.00000 0.01310 2 R2 -0.65863 0.60376 0.00508 0.00694 3 R3 0.00178 0.00000 0.00000 0.00756 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02900 0.00565 0.00000 0.01584 6 R6 0.00000 0.00000 0.00000 0.01768 7 R7 0.65863 -0.60376 0.00000 0.01781 8 R8 -0.00178 0.00000 -0.00288 0.01958 9 R9 -0.00131 0.00000 0.00000 0.02074 10 R10 -0.02900 0.00565 0.00006 0.02292 11 R11 -0.00131 0.00000 0.00000 0.02699 12 R12 -0.00178 0.00000 0.00000 0.03364 13 R13 0.02900 -0.00565 0.00000 0.03526 14 R14 0.00000 0.00000 0.00865 0.05991 15 R15 0.00131 0.00000 0.00000 0.06188 16 R16 0.00178 0.00000 0.00000 0.08248 17 A1 0.07149 -0.06899 -0.00732 0.08745 18 A2 -0.00474 -0.03003 0.00000 0.08815 19 A3 -0.01624 -0.00664 0.00345 0.09293 20 A4 -0.01179 0.02420 0.00000 0.10984 21 A5 0.00895 0.01976 0.00000 0.11852 22 A6 -0.01711 0.01844 0.00000 0.12494 23 A7 0.00000 0.00000 0.00125 0.13444 24 A8 0.00918 0.00028 0.00000 0.15192 25 A9 -0.00918 -0.00028 0.00000 0.15205 26 A10 -0.07149 0.06899 0.00000 0.15829 27 A11 0.00474 0.03003 0.00000 0.18149 28 A12 0.01624 0.00664 -0.00802 0.28322 29 A13 0.01179 -0.02420 0.00000 0.34437 30 A14 -0.00895 -0.01976 0.00000 0.34437 31 A15 0.01711 -0.01844 0.00000 0.34437 32 A16 -0.07149 0.06899 0.00047 0.34441 33 A17 -0.00895 -0.01976 0.00000 0.34441 34 A18 0.01179 -0.02420 0.00000 0.34441 35 A19 0.01624 0.00664 0.00000 0.34441 36 A20 0.00474 0.03003 0.00095 0.34536 37 A21 0.01711 -0.01844 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34625 39 A23 -0.00918 -0.00028 0.00000 0.37244 40 A24 0.00918 0.00028 -0.01153 0.38414 41 A25 0.07149 -0.06899 0.00000 0.39075 42 A26 0.00895 0.01976 0.00000 0.39075 43 A27 -0.01179 0.02420 0.000001000.00000 44 A28 -0.01624 -0.00664 0.000001000.00000 45 A29 -0.00474 -0.03003 0.000001000.00000 46 A30 -0.01711 0.01844 0.000001000.00000 47 D1 0.05986 -0.05293 0.000001000.00000 48 D2 0.06146 -0.05288 0.000001000.00000 49 D3 0.05588 -0.02206 0.000001000.00000 50 D4 0.05747 -0.02202 0.000001000.00000 51 D5 -0.00728 -0.04194 0.000001000.00000 52 D6 -0.00569 -0.04190 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03773 0.00859 0.000001000.00000 55 D9 0.09048 -0.15459 0.000001000.00000 56 D10 -0.09048 0.15459 0.000001000.00000 57 D11 -0.05275 0.16318 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03773 -0.00859 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05275 -0.16318 0.000001000.00000 62 D16 0.05986 -0.05293 0.000001000.00000 63 D17 0.05588 -0.02206 0.000001000.00000 64 D18 -0.00728 -0.04194 0.000001000.00000 65 D19 0.06146 -0.05288 0.000001000.00000 66 D20 0.05747 -0.02202 0.000001000.00000 67 D21 -0.00569 -0.04190 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03773 0.00859 0.000001000.00000 70 D24 0.09048 -0.15459 0.000001000.00000 71 D25 -0.09048 0.15459 0.000001000.00000 72 D26 -0.05275 0.16318 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03773 -0.00859 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05275 -0.16318 0.000001000.00000 77 D31 -0.05986 0.05293 0.000001000.00000 78 D32 -0.06146 0.05288 0.000001000.00000 79 D33 0.00728 0.04194 0.000001000.00000 80 D34 0.00569 0.04190 0.000001000.00000 81 D35 -0.05588 0.02206 0.000001000.00000 82 D36 -0.05747 0.02202 0.000001000.00000 83 D37 -0.05986 0.05293 0.000001000.00000 84 D38 0.00728 0.04194 0.000001000.00000 85 D39 -0.05588 0.02206 0.000001000.00000 86 D40 -0.06146 0.05288 0.000001000.00000 87 D41 0.00569 0.04190 0.000001000.00000 88 D42 -0.05747 0.02202 0.000001000.00000 RFO step: Lambda0=1.309906058D-02 Lambda=-4.94863421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02803756 RMS(Int)= 0.00166317 Iteration 2 RMS(Cart)= 0.00118828 RMS(Int)= 0.00089116 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00089116 ClnCor: largest displacement from symmetrization is 2.35D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63747 -0.00354 0.00000 -0.00977 -0.01026 2.62722 R2 5.83613 0.00759 0.00000 0.11953 0.11996 5.95609 R3 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R4 2.03289 -0.00011 0.00000 -0.00259 -0.00259 2.03030 R5 2.63747 -0.00354 0.00000 -0.00977 -0.01026 2.62722 R6 2.03232 -0.00023 0.00000 0.00096 0.00096 2.03328 R7 5.83613 0.00759 0.00000 0.11953 0.11996 5.95609 R8 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R9 2.03289 -0.00011 0.00000 -0.00259 -0.00259 2.03030 R10 2.63747 -0.00354 0.00000 -0.00977 -0.01026 2.62722 R11 2.03289 -0.00011 0.00000 -0.00259 -0.00259 2.03030 R12 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 R13 2.63747 -0.00354 0.00000 -0.00977 -0.01026 2.62722 R14 2.03232 -0.00023 0.00000 0.00096 0.00096 2.03328 R15 2.03289 -0.00011 0.00000 -0.00259 -0.00259 2.03030 R16 2.03483 0.00015 0.00000 -0.00184 -0.00184 2.03299 A1 1.00562 0.00407 0.00000 -0.00010 0.00052 1.00614 A2 2.07226 -0.00353 0.00000 0.00932 0.00921 2.08147 A3 2.04265 0.00210 0.00000 0.03082 0.02987 2.07252 A4 2.50609 -0.00179 0.00000 -0.04879 -0.04935 2.45675 A5 1.70448 -0.00038 0.00000 -0.01251 -0.01347 1.69101 A6 1.96760 0.00110 0.00000 0.02159 0.01842 1.98602 A7 2.08623 -0.00055 0.00000 0.02050 0.01941 2.10564 A8 2.07842 0.00010 0.00000 -0.01639 -0.01630 2.06212 A9 2.07842 0.00010 0.00000 -0.01639 -0.01630 2.06212 A10 1.00562 0.00407 0.00000 -0.00010 0.00052 1.00614 A11 2.07226 -0.00353 0.00000 0.00932 0.00921 2.08147 A12 2.04265 0.00210 0.00000 0.03082 0.02987 2.07252 A13 2.50609 -0.00179 0.00000 -0.04879 -0.04935 2.45675 A14 1.70448 -0.00038 0.00000 -0.01251 -0.01347 1.69101 A15 1.96760 0.00110 0.00000 0.02159 0.01842 1.98602 A16 1.00562 0.00407 0.00000 -0.00010 0.00052 1.00614 A17 1.70448 -0.00038 0.00000 -0.01251 -0.01347 1.69101 A18 2.50609 -0.00179 0.00000 -0.04879 -0.04935 2.45675 A19 2.04265 0.00210 0.00000 0.03082 0.02987 2.07252 A20 2.07226 -0.00353 0.00000 0.00932 0.00921 2.08147 A21 1.96760 0.00110 0.00000 0.02159 0.01842 1.98602 A22 2.08623 -0.00055 0.00000 0.02050 0.01941 2.10564 A23 2.07842 0.00010 0.00000 -0.01639 -0.01630 2.06212 A24 2.07842 0.00010 0.00000 -0.01639 -0.01630 2.06212 A25 1.00562 0.00407 0.00000 -0.00010 0.00052 1.00614 A26 1.70448 -0.00038 0.00000 -0.01251 -0.01347 1.69101 A27 2.50609 -0.00179 0.00000 -0.04879 -0.04935 2.45675 A28 2.04265 0.00210 0.00000 0.03082 0.02987 2.07252 A29 2.07226 -0.00353 0.00000 0.00932 0.00921 2.08147 A30 1.96760 0.00110 0.00000 0.02159 0.01842 1.98602 D1 0.72535 0.00042 0.00000 0.04055 0.04031 0.76565 D2 -2.11321 0.00166 0.00000 0.08855 0.08848 -2.02473 D3 3.12789 -0.00003 0.00000 -0.02070 -0.02159 3.10630 D4 0.28933 0.00122 0.00000 0.02731 0.02658 0.31592 D5 -0.69848 -0.00005 0.00000 0.07935 0.07999 -0.61850 D6 2.74615 0.00119 0.00000 0.12736 0.12816 2.87431 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09528 -0.00205 0.00000 -0.04497 -0.04454 1.05074 D9 -1.47148 -0.00003 0.00000 0.04076 0.04018 -1.43130 D10 1.47148 0.00003 0.00000 -0.04076 -0.04018 1.43130 D11 -0.57483 -0.00202 0.00000 -0.08573 -0.08472 -0.65955 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09528 0.00205 0.00000 0.04497 0.04454 -1.05074 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57483 0.00202 0.00000 0.08573 0.08472 0.65955 D16 -0.72535 -0.00042 0.00000 -0.04055 -0.04031 -0.76565 D17 -3.12789 0.00003 0.00000 0.02070 0.02159 -3.10630 D18 0.69848 0.00005 0.00000 -0.07935 -0.07999 0.61850 D19 2.11321 -0.00166 0.00000 -0.08855 -0.08848 2.02473 D20 -0.28933 -0.00122 0.00000 -0.02731 -0.02658 -0.31592 D21 -2.74615 -0.00119 0.00000 -0.12736 -0.12816 -2.87431 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09528 0.00205 0.00000 0.04497 0.04454 -1.05074 D24 1.47148 0.00003 0.00000 -0.04076 -0.04018 1.43130 D25 -1.47148 -0.00003 0.00000 0.04076 0.04018 -1.43130 D26 0.57483 0.00202 0.00000 0.08573 0.08472 0.65955 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09528 -0.00205 0.00000 -0.04497 -0.04454 1.05074 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57483 -0.00202 0.00000 -0.08573 -0.08472 -0.65955 D31 0.72535 0.00042 0.00000 0.04055 0.04031 0.76565 D32 -2.11321 0.00166 0.00000 0.08855 0.08848 -2.02473 D33 -0.69848 -0.00005 0.00000 0.07935 0.07999 -0.61850 D34 2.74615 0.00119 0.00000 0.12736 0.12816 2.87431 D35 3.12789 -0.00003 0.00000 -0.02070 -0.02159 3.10630 D36 0.28933 0.00122 0.00000 0.02731 0.02658 0.31592 D37 -0.72535 -0.00042 0.00000 -0.04055 -0.04031 -0.76565 D38 0.69848 0.00005 0.00000 -0.07935 -0.07999 0.61850 D39 -3.12789 0.00003 0.00000 0.02070 0.02159 -3.10630 D40 2.11321 -0.00166 0.00000 -0.08855 -0.08848 2.02473 D41 -2.74615 -0.00119 0.00000 -0.12736 -0.12816 -2.87431 D42 -0.28933 -0.00122 0.00000 -0.02731 -0.02658 -0.31592 Item Value Threshold Converged? Maximum Force 0.007587 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.078597 0.001800 NO RMS Displacement 0.027864 0.001200 NO Predicted change in Energy=-3.032658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513629 -0.111269 0.424326 2 6 0 -1.117893 0.471584 -0.774217 3 6 0 -0.142286 -0.125539 -1.564449 4 6 0 0.142286 0.125539 1.564449 5 6 0 1.117893 -0.471584 0.774217 6 6 0 1.513629 0.111269 -0.424326 7 1 0 -2.246753 0.386572 1.034292 8 1 0 -1.318868 1.518469 -0.920310 9 1 0 1.318868 -1.518469 0.920310 10 1 0 1.550480 1.182996 -0.490342 11 1 0 2.246753 -0.386572 -1.034292 12 1 0 -1.550480 -1.182996 0.490342 13 1 0 0.170509 0.361419 -2.471316 14 1 0 -0.100874 -1.198080 -1.611934 15 1 0 0.100874 1.198080 1.611934 16 1 0 -0.170509 -0.361419 2.471316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390263 0.000000 3 C 2.415784 1.390263 0.000000 4 C 2.024356 2.679022 3.151829 0.000000 5 C 2.679022 2.878533 2.679022 1.390263 0.000000 6 C 3.151829 2.679022 2.024356 2.415784 1.390263 7 H 1.075814 2.133602 3.382971 2.461040 3.482085 8 H 2.121797 1.075965 2.121797 3.201445 3.573449 9 H 3.201445 3.573449 3.201445 2.121797 1.075965 10 H 3.449711 2.776132 2.394041 2.706176 2.126941 11 H 4.042751 3.482085 2.461040 3.382971 2.133602 12 H 1.074390 2.126941 2.706176 2.394041 2.776132 13 H 3.382971 2.133602 1.075814 4.042751 3.482085 14 H 2.706176 2.126941 1.074390 3.449711 2.776132 15 H 2.394041 2.776132 3.449711 1.074390 2.126941 16 H 2.461040 3.482085 4.042751 1.075814 2.133602 6 7 8 9 10 6 C 0.000000 7 H 4.042751 0.000000 8 H 3.201445 2.441849 0.000000 9 H 2.121797 4.044234 4.423632 0.000000 10 H 1.074390 4.168667 2.920715 3.056385 0.000000 11 H 1.075814 5.006835 4.044234 2.441849 1.801173 12 H 3.449711 1.801173 3.056385 2.920715 4.021892 13 H 2.461040 4.258295 2.441849 4.044234 2.550210 14 H 2.394041 3.757451 3.056385 2.920715 3.107164 15 H 2.706176 2.550210 2.920715 3.056385 2.553654 16 H 3.382971 2.633500 4.044234 2.441849 3.757451 11 12 13 14 15 11 H 0.000000 12 H 4.168667 0.000000 13 H 2.633500 3.757451 0.000000 14 H 2.550210 2.553654 1.801173 0.000000 15 H 3.757451 3.107164 4.168667 4.021892 0.000000 16 H 4.258295 2.550210 5.006835 4.168667 1.801173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.012178 -1.207892 2 6 0 -0.627427 1.295308 0.000000 3 6 0 0.000000 1.012178 1.207892 4 6 0 0.000000 -1.012178 -1.207892 5 6 0 0.627427 -1.295308 0.000000 6 6 0 0.000000 -1.012178 1.207892 7 1 0 -0.519126 1.210099 -2.129148 8 1 0 -1.696199 1.419521 0.000000 9 1 0 1.696199 -1.419521 0.000000 10 1 0 -1.065626 -1.130512 1.276827 11 1 0 0.519126 -1.210099 2.129148 12 1 0 1.065626 1.130512 -1.276827 13 1 0 -0.519126 1.210099 2.129148 14 1 0 1.065626 1.130512 1.276827 15 1 0 -1.065626 -1.130512 -1.276827 16 1 0 0.519126 -1.210099 -2.129148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801346 4.0278121 2.4665946 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5765175207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000655 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619300725 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001248703 -0.000478921 -0.001077811 2 6 -0.000217753 0.000031968 -0.000150379 3 6 -0.000566635 -0.000460031 0.001554863 4 6 0.000566635 0.000460031 -0.001554863 5 6 0.000217753 -0.000031968 0.000150379 6 6 -0.001248703 0.000478921 0.001077811 7 1 0.000074995 0.000383800 -0.000219224 8 1 -0.000013022 -0.000043987 -0.000008663 9 1 0.000013022 0.000043987 0.000008663 10 1 0.000107346 -0.000082440 -0.000059889 11 1 -0.000074995 -0.000383800 0.000219224 12 1 -0.000107346 0.000082440 0.000059889 13 1 -0.000175660 0.000386409 0.000144285 14 1 0.000018364 0.000081132 -0.000122419 15 1 -0.000018364 -0.000081132 0.000122419 16 1 0.000175660 -0.000386409 -0.000144285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554863 RMS 0.000517189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993913 RMS 0.000301771 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00802 0.01121 0.01387 0.01609 Eigenvalues --- 0.01989 0.02005 0.02066 0.02157 0.02535 Eigenvalues --- 0.02625 0.03388 0.03500 0.05952 0.06004 Eigenvalues --- 0.08260 0.08303 0.08708 0.09163 0.10990 Eigenvalues --- 0.11869 0.12538 0.13487 0.14994 0.15010 Eigenvalues --- 0.15342 0.18093 0.28258 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34597 0.34623 0.37311 0.39050 Eigenvalues --- 0.39075 0.390751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25289 0.25289 0.22631 0.22631 0.22631 D15 D24 D10 D25 D9 1 0.22631 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9725 Tangent TS vect // Eig F Eigenval 1 R1 0.02959 -0.00641 0.00000 0.01387 2 R2 -0.65779 0.63325 0.00000 0.00802 3 R3 0.00178 0.00000 -0.00003 0.01121 4 R4 0.00130 0.00000 0.00000 0.00456 5 R5 -0.02959 0.00641 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01989 7 R7 0.65779 -0.63325 0.00000 0.02005 8 R8 -0.00178 0.00000 -0.00045 0.02066 9 R9 -0.00130 0.00000 0.00000 0.02157 10 R10 -0.02959 0.00641 -0.00013 0.02535 11 R11 -0.00130 0.00000 0.00000 0.02625 12 R12 -0.00178 0.00000 0.00000 0.03388 13 R13 0.02959 -0.00641 0.00000 0.03500 14 R14 0.00000 0.00000 -0.00057 0.05952 15 R15 0.00130 0.00000 0.00000 0.06004 16 R16 0.00178 0.00000 0.00000 0.08260 17 A1 0.07360 -0.07431 -0.00127 0.08303 18 A2 -0.00137 -0.01902 0.00000 0.08708 19 A3 -0.01389 -0.00094 -0.00043 0.09163 20 A4 -0.01449 0.02088 0.00000 0.10990 21 A5 0.00674 0.01793 0.00000 0.11869 22 A6 -0.01688 0.01979 0.00000 0.12538 23 A7 0.00000 0.00000 0.00009 0.13487 24 A8 0.01030 0.00021 0.00000 0.14994 25 A9 -0.01030 -0.00021 0.00000 0.15010 26 A10 -0.07360 0.07431 0.00000 0.15342 27 A11 0.00137 0.01902 0.00000 0.18093 28 A12 0.01389 0.00094 -0.00042 0.28258 29 A13 0.01449 -0.02088 0.00000 0.34437 30 A14 -0.00674 -0.01793 0.00000 0.34437 31 A15 0.01688 -0.01979 0.00000 0.34437 32 A16 -0.07360 0.07431 0.00000 0.34441 33 A17 -0.00674 -0.01793 0.00000 0.34441 34 A18 0.01449 -0.02088 0.00000 0.34441 35 A19 0.01389 0.00094 0.00003 0.34441 36 A20 0.00137 0.01902 0.00006 0.34536 37 A21 0.01688 -0.01979 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34623 39 A23 -0.01030 -0.00021 0.00000 0.37311 40 A24 0.01030 0.00021 -0.00234 0.39050 41 A25 0.07360 -0.07431 0.00000 0.39075 42 A26 0.00674 0.01793 0.00000 0.39075 43 A27 -0.01449 0.02088 0.000001000.00000 44 A28 -0.01389 -0.00094 0.000001000.00000 45 A29 -0.00137 -0.01902 0.000001000.00000 46 A30 -0.01688 0.01979 0.000001000.00000 47 D1 0.06134 -0.05695 0.000001000.00000 48 D2 0.06336 -0.05691 0.000001000.00000 49 D3 0.05672 -0.03790 0.000001000.00000 50 D4 0.05874 -0.03786 0.000001000.00000 51 D5 -0.00813 -0.03174 0.000001000.00000 52 D6 -0.00611 -0.03170 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03763 -0.00363 0.000001000.00000 55 D9 0.08899 -0.12639 0.000001000.00000 56 D10 -0.08899 0.12639 0.000001000.00000 57 D11 -0.05135 0.12276 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03763 0.00363 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05135 -0.12276 0.000001000.00000 62 D16 0.06134 -0.05695 0.000001000.00000 63 D17 0.05672 -0.03790 0.000001000.00000 64 D18 -0.00813 -0.03174 0.000001000.00000 65 D19 0.06336 -0.05691 0.000001000.00000 66 D20 0.05874 -0.03786 0.000001000.00000 67 D21 -0.00611 -0.03170 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03763 -0.00363 0.000001000.00000 70 D24 0.08899 -0.12639 0.000001000.00000 71 D25 -0.08899 0.12639 0.000001000.00000 72 D26 -0.05135 0.12276 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03763 0.00363 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05135 -0.12276 0.000001000.00000 77 D31 -0.06134 0.05695 0.000001000.00000 78 D32 -0.06336 0.05691 0.000001000.00000 79 D33 0.00813 0.03174 0.000001000.00000 80 D34 0.00611 0.03170 0.000001000.00000 81 D35 -0.05672 0.03790 0.000001000.00000 82 D36 -0.05874 0.03786 0.000001000.00000 83 D37 -0.06134 0.05695 0.000001000.00000 84 D38 0.00813 0.03174 0.000001000.00000 85 D39 -0.05672 0.03790 0.000001000.00000 86 D40 -0.06336 0.05691 0.000001000.00000 87 D41 0.00611 0.03170 0.000001000.00000 88 D42 -0.05874 0.03786 0.000001000.00000 RFO step: Lambda0=1.386989663D-02 Lambda=-5.21645929D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256306 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 5.41D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407 R2 5.95609 -0.00050 0.00000 -0.01329 -0.01329 5.94280 R3 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R4 2.03030 -0.00007 0.00000 -0.00019 -0.00019 2.03012 R5 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407 R6 2.03328 -0.00004 0.00000 -0.00015 -0.00015 2.03313 R7 5.95609 -0.00050 0.00000 -0.01329 -0.01329 5.94280 R8 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R9 2.03030 -0.00007 0.00000 -0.00019 -0.00019 2.03012 R10 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407 R11 2.03030 -0.00007 0.00000 -0.00019 -0.00019 2.03012 R12 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 R13 2.62722 -0.00099 0.00000 -0.00315 -0.00315 2.62407 R14 2.03328 -0.00004 0.00000 -0.00015 -0.00015 2.03313 R15 2.03030 -0.00007 0.00000 -0.00019 -0.00019 2.03012 R16 2.03299 0.00000 0.00000 0.00009 0.00009 2.03308 A1 1.00614 0.00055 0.00000 0.00263 0.00263 1.00877 A2 2.08147 -0.00052 0.00000 -0.00471 -0.00471 2.07675 A3 2.07252 0.00021 0.00000 0.00184 0.00184 2.07436 A4 2.45675 -0.00028 0.00000 -0.00026 -0.00026 2.45649 A5 1.69101 0.00002 0.00000 0.00122 0.00122 1.69223 A6 1.98602 0.00018 0.00000 0.00068 0.00068 1.98671 A7 2.10564 -0.00028 0.00000 -0.00413 -0.00413 2.10151 A8 2.06212 0.00014 0.00000 0.00134 0.00134 2.06346 A9 2.06212 0.00014 0.00000 0.00134 0.00134 2.06346 A10 1.00614 0.00055 0.00000 0.00263 0.00263 1.00877 A11 2.08147 -0.00052 0.00000 -0.00471 -0.00471 2.07675 A12 2.07252 0.00021 0.00000 0.00184 0.00184 2.07436 A13 2.45675 -0.00028 0.00000 -0.00026 -0.00026 2.45649 A14 1.69101 0.00002 0.00000 0.00122 0.00122 1.69223 A15 1.98602 0.00018 0.00000 0.00068 0.00068 1.98671 A16 1.00614 0.00055 0.00000 0.00263 0.00263 1.00877 A17 1.69101 0.00002 0.00000 0.00122 0.00122 1.69223 A18 2.45675 -0.00028 0.00000 -0.00026 -0.00026 2.45649 A19 2.07252 0.00021 0.00000 0.00184 0.00184 2.07436 A20 2.08147 -0.00052 0.00000 -0.00471 -0.00471 2.07675 A21 1.98602 0.00018 0.00000 0.00068 0.00068 1.98671 A22 2.10564 -0.00028 0.00000 -0.00413 -0.00413 2.10151 A23 2.06212 0.00014 0.00000 0.00134 0.00134 2.06346 A24 2.06212 0.00014 0.00000 0.00134 0.00134 2.06346 A25 1.00614 0.00055 0.00000 0.00263 0.00263 1.00877 A26 1.69101 0.00002 0.00000 0.00122 0.00122 1.69223 A27 2.45675 -0.00028 0.00000 -0.00026 -0.00026 2.45649 A28 2.07252 0.00021 0.00000 0.00184 0.00184 2.07436 A29 2.08147 -0.00052 0.00000 -0.00471 -0.00471 2.07675 A30 1.98602 0.00018 0.00000 0.00068 0.00068 1.98671 D1 0.76565 0.00009 0.00000 -0.00265 -0.00265 0.76300 D2 -2.02473 0.00010 0.00000 0.00166 0.00166 -2.02307 D3 3.10630 0.00002 0.00000 -0.00092 -0.00092 3.10537 D4 0.31592 0.00003 0.00000 0.00339 0.00338 0.31930 D5 -0.61850 -0.00015 0.00000 -0.00472 -0.00472 -0.62322 D6 2.87431 -0.00014 0.00000 -0.00041 -0.00041 2.87389 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05074 -0.00012 0.00000 -0.00083 -0.00083 1.04991 D9 -1.43130 -0.00010 0.00000 -0.00463 -0.00463 -1.43593 D10 1.43130 0.00010 0.00000 0.00463 0.00463 1.43593 D11 -0.65955 -0.00002 0.00000 0.00381 0.00381 -0.65575 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05074 0.00012 0.00000 0.00083 0.00083 -1.04991 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65955 0.00002 0.00000 -0.00381 -0.00381 0.65575 D16 -0.76565 -0.00009 0.00000 0.00265 0.00265 -0.76300 D17 -3.10630 -0.00002 0.00000 0.00092 0.00092 -3.10537 D18 0.61850 0.00015 0.00000 0.00472 0.00472 0.62322 D19 2.02473 -0.00010 0.00000 -0.00166 -0.00166 2.02307 D20 -0.31592 -0.00003 0.00000 -0.00339 -0.00338 -0.31930 D21 -2.87431 0.00014 0.00000 0.00041 0.00041 -2.87389 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05074 0.00012 0.00000 0.00083 0.00083 -1.04991 D24 1.43130 0.00010 0.00000 0.00463 0.00463 1.43593 D25 -1.43130 -0.00010 0.00000 -0.00463 -0.00463 -1.43593 D26 0.65955 0.00002 0.00000 -0.00381 -0.00381 0.65575 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05074 -0.00012 0.00000 -0.00083 -0.00083 1.04991 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65955 -0.00002 0.00000 0.00381 0.00381 -0.65575 D31 0.76565 0.00009 0.00000 -0.00265 -0.00265 0.76300 D32 -2.02473 0.00010 0.00000 0.00166 0.00166 -2.02307 D33 -0.61850 -0.00015 0.00000 -0.00472 -0.00472 -0.62322 D34 2.87431 -0.00014 0.00000 -0.00041 -0.00041 2.87389 D35 3.10630 0.00002 0.00000 -0.00092 -0.00092 3.10537 D36 0.31592 0.00003 0.00000 0.00339 0.00338 0.31930 D37 -0.76565 -0.00009 0.00000 0.00265 0.00265 -0.76300 D38 0.61850 0.00015 0.00000 0.00472 0.00472 0.62322 D39 -3.10630 -0.00002 0.00000 0.00092 0.00092 -3.10537 D40 2.02473 -0.00010 0.00000 -0.00166 -0.00166 2.02307 D41 -2.87431 0.00014 0.00000 0.00041 0.00041 -2.87389 D42 -0.31592 -0.00003 0.00000 -0.00339 -0.00338 -0.31930 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.006789 0.001800 NO RMS Displacement 0.002565 0.001200 NO Predicted change in Energy=-2.611843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510297 -0.111312 0.423137 2 6 0 -1.118429 0.471865 -0.774589 3 6 0 -0.142213 -0.125548 -1.560912 4 6 0 0.142213 0.125548 1.560912 5 6 0 1.118429 -0.471865 0.774589 6 6 0 1.510297 0.111312 -0.423137 7 1 0 -2.244231 0.388286 1.030770 8 1 0 -1.319080 1.518763 -0.920458 9 1 0 1.319080 -1.518763 0.920458 10 1 0 1.548055 1.182851 -0.490057 11 1 0 2.244231 -0.388286 -1.030770 12 1 0 -1.548055 -1.182851 0.490057 13 1 0 0.168125 0.363183 -2.467723 14 1 0 -0.100277 -1.197916 -1.609568 15 1 0 0.100277 1.197916 1.609568 16 1 0 -0.168125 -0.363183 2.467723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388598 0.000000 3 C 2.410044 1.388598 0.000000 4 C 2.020254 2.676513 3.144795 0.000000 5 C 2.676513 2.879951 2.676513 1.388598 0.000000 6 C 3.144795 2.676513 2.020254 2.410044 1.388598 7 H 1.075859 2.129257 3.376288 2.458698 3.480370 8 H 2.121074 1.075887 2.121074 3.199003 3.574526 9 H 3.199003 3.574526 3.199003 2.121074 1.075887 10 H 3.444169 2.774275 2.390741 2.701991 2.126498 11 H 4.035721 3.480370 2.458698 3.376288 2.129257 12 H 1.074291 2.126498 2.701991 2.390741 2.774275 13 H 3.376288 2.129257 1.075859 4.035721 3.480370 14 H 2.701991 2.126498 1.074291 3.444169 2.774275 15 H 2.390741 2.774275 3.444169 1.074291 2.126498 16 H 2.458698 3.480370 4.035721 1.075859 2.129257 6 7 8 9 10 6 C 0.000000 7 H 4.035721 0.000000 8 H 3.199003 2.437452 0.000000 9 H 2.121074 4.043042 4.424412 0.000000 10 H 1.074291 4.162413 2.918654 3.056256 0.000000 11 H 1.075859 4.999930 4.043042 2.437452 1.801528 12 H 3.444169 1.801528 3.056256 2.918654 4.017844 13 H 2.458698 4.249652 2.437452 4.043042 2.547003 14 H 2.390741 3.752860 3.056256 2.918654 3.104570 15 H 2.701991 2.547003 2.918654 3.056256 2.550434 16 H 3.376288 2.634342 4.043042 2.437452 3.752860 11 12 13 14 15 11 H 0.000000 12 H 4.162413 0.000000 13 H 2.634342 3.752860 0.000000 14 H 2.547003 2.550434 1.801528 0.000000 15 H 3.752860 3.104570 4.162413 4.017844 0.000000 16 H 4.249652 2.547003 4.999930 4.162413 1.801528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010127 -1.205022 2 6 0 -0.628126 1.295758 0.000000 3 6 0 0.000000 1.010127 1.205022 4 6 0 0.000000 -1.010127 -1.205022 5 6 0 0.628126 -1.295758 0.000000 6 6 0 0.000000 -1.010127 1.205022 7 1 0 -0.521164 1.209681 -2.124826 8 1 0 -1.696897 1.419294 0.000000 9 1 0 1.696897 -1.419294 0.000000 10 1 0 -1.065389 -1.128953 1.275217 11 1 0 0.521164 -1.209681 2.124826 12 1 0 1.065389 1.128953 -1.275217 13 1 0 -0.521164 1.209681 2.124826 14 1 0 1.065389 1.128953 1.275217 15 1 0 -1.065389 -1.128953 -1.275217 16 1 0 0.521164 -1.209681 -2.124826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978600 4.0329031 2.4735865 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8368313660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316182 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000376317 -0.000382446 0.000521823 2 6 0.000065489 0.000263303 0.000043268 3 6 0.000351364 -0.000390018 -0.000533487 4 6 -0.000351364 0.000390018 0.000533487 5 6 -0.000065489 -0.000263303 -0.000043268 6 6 0.000376317 0.000382446 -0.000521823 7 1 0.000047891 0.000031683 0.000229320 8 1 -0.000095126 -0.000066395 -0.000065117 9 1 0.000095126 0.000066395 0.000065117 10 1 0.000152209 -0.000048941 0.000042943 11 1 -0.000047891 -0.000031683 -0.000229320 12 1 -0.000152209 0.000048941 -0.000042943 13 1 0.000231572 0.000029772 -0.000037060 14 1 -0.000093922 0.000048335 -0.000127473 15 1 0.000093922 -0.000048335 0.000127473 16 1 -0.000231572 -0.000029772 0.000037060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533487 RMS 0.000239803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658118 RMS 0.000185880 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00801 0.01001 0.01273 0.01388 Eigenvalues --- 0.01612 0.01987 0.02002 0.02160 0.02634 Eigenvalues --- 0.02657 0.03394 0.03511 0.06024 0.06237 Eigenvalues --- 0.08156 0.08281 0.08740 0.09980 0.10963 Eigenvalues --- 0.11844 0.12520 0.13847 0.14964 0.14980 Eigenvalues --- 0.15395 0.18091 0.28364 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34466 Eigenvalues --- 0.34551 0.34597 0.34622 0.37302 0.39075 Eigenvalues --- 0.39075 0.422871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.25301 0.25301 0.22632 0.22632 0.22632 D30 D9 D25 D10 D24 1 0.22632 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.9715 Tangent TS vect // Eig F Eigenval 1 R1 0.02954 -0.00645 0.00000 0.01388 2 R2 -0.65773 0.63233 0.00000 0.00801 3 R3 0.00178 0.00000 -0.00007 0.01001 4 R4 0.00130 0.00000 0.00005 0.01273 5 R5 -0.02954 0.00645 0.00000 0.00456 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65773 -0.63233 0.00000 0.01987 8 R8 -0.00178 0.00000 0.00000 0.02002 9 R9 -0.00130 0.00000 0.00000 0.02160 10 R10 -0.02954 0.00645 0.00000 0.02634 11 R11 -0.00130 0.00000 0.00009 0.02657 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02954 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00130 0.00000 0.00016 0.06237 16 R16 0.00178 0.00000 -0.00008 0.08156 17 A1 0.07375 -0.07436 0.00000 0.08281 18 A2 -0.00155 -0.01941 0.00000 0.08740 19 A3 -0.01402 -0.00117 0.00050 0.09980 20 A4 -0.01439 0.02106 0.00000 0.10963 21 A5 0.00675 0.01809 0.00000 0.11844 22 A6 -0.01686 0.01982 0.00000 0.12520 23 A7 0.00000 0.00000 0.00051 0.13847 24 A8 0.01051 0.00021 0.00000 0.14964 25 A9 -0.01051 -0.00021 0.00000 0.14980 26 A10 -0.07375 0.07436 0.00000 0.15395 27 A11 0.00155 0.01941 0.00000 0.18091 28 A12 0.01402 0.00117 -0.00001 0.28364 29 A13 0.01439 -0.02106 0.00000 0.34437 30 A14 -0.00675 -0.01809 0.00000 0.34437 31 A15 0.01686 -0.01982 0.00000 0.34437 32 A16 -0.07375 0.07436 0.00000 0.34441 33 A17 -0.00675 -0.01809 0.00000 0.34441 34 A18 0.01439 -0.02106 0.00000 0.34441 35 A19 0.01402 0.00117 0.00016 0.34466 36 A20 0.00155 0.01941 -0.00012 0.34551 37 A21 0.01686 -0.01982 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34622 39 A23 -0.01051 -0.00021 0.00000 0.37302 40 A24 0.01051 0.00021 0.00000 0.39075 41 A25 0.07375 -0.07436 0.00000 0.39075 42 A26 0.00675 0.01809 0.00156 0.42287 43 A27 -0.01439 0.02106 0.000001000.00000 44 A28 -0.01402 -0.00117 0.000001000.00000 45 A29 -0.00155 -0.01941 0.000001000.00000 46 A30 -0.01686 0.01982 0.000001000.00000 47 D1 0.06142 -0.05696 0.000001000.00000 48 D2 0.06351 -0.05692 0.000001000.00000 49 D3 0.05660 -0.03717 0.000001000.00000 50 D4 0.05870 -0.03713 0.000001000.00000 51 D5 -0.00820 -0.03206 0.000001000.00000 52 D6 -0.00611 -0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03756 -0.00313 0.000001000.00000 55 D9 0.08899 -0.12737 0.000001000.00000 56 D10 -0.08899 0.12737 0.000001000.00000 57 D11 -0.05143 0.12424 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03756 0.00313 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05143 -0.12424 0.000001000.00000 62 D16 0.06142 -0.05696 0.000001000.00000 63 D17 0.05660 -0.03717 0.000001000.00000 64 D18 -0.00820 -0.03206 0.000001000.00000 65 D19 0.06351 -0.05692 0.000001000.00000 66 D20 0.05870 -0.03713 0.000001000.00000 67 D21 -0.00611 -0.03202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03756 -0.00313 0.000001000.00000 70 D24 0.08899 -0.12737 0.000001000.00000 71 D25 -0.08899 0.12737 0.000001000.00000 72 D26 -0.05143 0.12424 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03756 0.00313 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05143 -0.12424 0.000001000.00000 77 D31 -0.06142 0.05696 0.000001000.00000 78 D32 -0.06351 0.05692 0.000001000.00000 79 D33 0.00820 0.03206 0.000001000.00000 80 D34 0.00611 0.03202 0.000001000.00000 81 D35 -0.05660 0.03717 0.000001000.00000 82 D36 -0.05870 0.03713 0.000001000.00000 83 D37 -0.06142 0.05696 0.000001000.00000 84 D38 0.00820 0.03206 0.000001000.00000 85 D39 -0.05660 0.03717 0.000001000.00000 86 D40 -0.06351 0.05692 0.000001000.00000 87 D41 0.00611 0.03202 0.000001000.00000 88 D42 -0.05870 0.03713 0.000001000.00000 RFO step: Lambda0=1.388079737D-02 Lambda=-1.17489382D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150980 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 5.88D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62407 0.00066 0.00000 0.00191 0.00191 2.62598 R2 5.94280 0.00014 0.00000 0.00020 0.00020 5.94300 R3 2.03308 0.00011 0.00000 0.00034 0.00034 2.03342 R4 2.03012 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R5 2.62407 0.00066 0.00000 0.00191 0.00191 2.62598 R6 2.03313 -0.00004 0.00000 -0.00013 -0.00013 2.03300 R7 5.94280 0.00014 0.00000 0.00020 0.00020 5.94300 R8 2.03308 0.00011 0.00000 0.00034 0.00034 2.03342 R9 2.03012 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R10 2.62407 0.00066 0.00000 0.00191 0.00191 2.62598 R11 2.03012 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R12 2.03308 0.00011 0.00000 0.00034 0.00034 2.03342 R13 2.62407 0.00066 0.00000 0.00191 0.00191 2.62598 R14 2.03313 -0.00004 0.00000 -0.00013 -0.00013 2.03300 R15 2.03012 -0.00005 0.00000 -0.00009 -0.00009 2.03003 R16 2.03308 0.00011 0.00000 0.00034 0.00034 2.03342 A1 1.00877 -0.00035 0.00000 -0.00082 -0.00082 1.00795 A2 2.07675 0.00025 0.00000 0.00062 0.00062 2.07737 A3 2.07436 -0.00004 0.00000 -0.00078 -0.00078 2.07357 A4 2.45649 -0.00005 0.00000 -0.00085 -0.00084 2.45565 A5 1.69223 0.00019 0.00000 0.00176 0.00176 1.69399 A6 1.98671 -0.00011 0.00000 -0.00036 -0.00036 1.98635 A7 2.10151 0.00000 0.00000 0.00028 0.00028 2.10179 A8 2.06346 0.00000 0.00000 -0.00034 -0.00034 2.06312 A9 2.06346 0.00000 0.00000 -0.00034 -0.00034 2.06312 A10 1.00877 -0.00035 0.00000 -0.00082 -0.00082 1.00795 A11 2.07675 0.00025 0.00000 0.00062 0.00062 2.07737 A12 2.07436 -0.00004 0.00000 -0.00078 -0.00078 2.07357 A13 2.45649 -0.00005 0.00000 -0.00085 -0.00084 2.45565 A14 1.69223 0.00019 0.00000 0.00176 0.00176 1.69399 A15 1.98671 -0.00011 0.00000 -0.00036 -0.00036 1.98635 A16 1.00877 -0.00035 0.00000 -0.00082 -0.00082 1.00795 A17 1.69223 0.00019 0.00000 0.00176 0.00176 1.69399 A18 2.45649 -0.00005 0.00000 -0.00085 -0.00084 2.45565 A19 2.07436 -0.00004 0.00000 -0.00078 -0.00078 2.07357 A20 2.07675 0.00025 0.00000 0.00062 0.00062 2.07737 A21 1.98671 -0.00011 0.00000 -0.00036 -0.00036 1.98635 A22 2.10151 0.00000 0.00000 0.00028 0.00028 2.10179 A23 2.06346 0.00000 0.00000 -0.00034 -0.00034 2.06312 A24 2.06346 0.00000 0.00000 -0.00034 -0.00034 2.06312 A25 1.00877 -0.00035 0.00000 -0.00082 -0.00082 1.00795 A26 1.69223 0.00019 0.00000 0.00176 0.00176 1.69399 A27 2.45649 -0.00005 0.00000 -0.00085 -0.00084 2.45565 A28 2.07436 -0.00004 0.00000 -0.00078 -0.00078 2.07357 A29 2.07675 0.00025 0.00000 0.00062 0.00062 2.07737 A30 1.98671 -0.00011 0.00000 -0.00036 -0.00036 1.98635 D1 0.76300 0.00005 0.00000 -0.00063 -0.00063 0.76237 D2 -2.02307 0.00005 0.00000 0.00067 0.00067 -2.02240 D3 3.10537 -0.00015 0.00000 -0.00198 -0.00198 3.10339 D4 0.31930 -0.00015 0.00000 -0.00069 -0.00069 0.31861 D5 -0.62322 0.00000 0.00000 -0.00306 -0.00306 -0.62628 D6 2.87389 -0.00001 0.00000 -0.00176 -0.00176 2.87213 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04991 0.00010 0.00000 0.00192 0.00192 1.05183 D9 -1.43593 0.00003 0.00000 0.00047 0.00047 -1.43546 D10 1.43593 -0.00003 0.00000 -0.00047 -0.00047 1.43546 D11 -0.65575 0.00007 0.00000 0.00145 0.00145 -0.65430 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04991 -0.00010 0.00000 -0.00192 -0.00192 -1.05183 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65575 -0.00007 0.00000 -0.00145 -0.00145 0.65430 D16 -0.76300 -0.00005 0.00000 0.00063 0.00063 -0.76237 D17 -3.10537 0.00015 0.00000 0.00198 0.00198 -3.10339 D18 0.62322 0.00000 0.00000 0.00306 0.00306 0.62628 D19 2.02307 -0.00005 0.00000 -0.00067 -0.00067 2.02240 D20 -0.31930 0.00015 0.00000 0.00069 0.00069 -0.31861 D21 -2.87389 0.00001 0.00000 0.00176 0.00176 -2.87213 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04991 -0.00010 0.00000 -0.00192 -0.00192 -1.05183 D24 1.43593 -0.00003 0.00000 -0.00047 -0.00047 1.43546 D25 -1.43593 0.00003 0.00000 0.00047 0.00047 -1.43546 D26 0.65575 -0.00007 0.00000 -0.00145 -0.00145 0.65430 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04991 0.00010 0.00000 0.00192 0.00192 1.05183 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65575 0.00007 0.00000 0.00145 0.00145 -0.65430 D31 0.76300 0.00005 0.00000 -0.00063 -0.00063 0.76237 D32 -2.02307 0.00005 0.00000 0.00067 0.00067 -2.02240 D33 -0.62322 0.00000 0.00000 -0.00306 -0.00306 -0.62628 D34 2.87389 -0.00001 0.00000 -0.00176 -0.00176 2.87213 D35 3.10537 -0.00015 0.00000 -0.00198 -0.00198 3.10339 D36 0.31930 -0.00015 0.00000 -0.00069 -0.00069 0.31861 D37 -0.76300 -0.00005 0.00000 0.00063 0.00063 -0.76237 D38 0.62322 0.00000 0.00000 0.00306 0.00306 0.62628 D39 -3.10537 0.00015 0.00000 0.00198 0.00198 -3.10339 D40 2.02307 -0.00005 0.00000 -0.00067 -0.00067 2.02240 D41 -2.87389 0.00001 0.00000 0.00176 0.00176 -2.87213 D42 -0.31930 0.00015 0.00000 0.00069 0.00069 -0.31861 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-5.875587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509896 -0.111928 0.424601 2 6 0 -1.118064 0.471198 -0.774332 3 6 0 -0.140707 -0.126175 -1.561052 4 6 0 0.140707 0.126175 1.561052 5 6 0 1.118064 -0.471198 0.774332 6 6 0 1.509896 0.111928 -0.424601 7 1 0 -2.242941 0.388051 1.033314 8 1 0 -1.318472 1.518095 -0.920034 9 1 0 1.318472 -1.518095 0.920034 10 1 0 1.549407 1.183420 -0.490505 11 1 0 2.242941 -0.388051 -1.033314 12 1 0 -1.549407 -1.183420 0.490505 13 1 0 0.170960 0.362932 -2.467419 14 1 0 -0.100343 -1.198498 -1.610985 15 1 0 0.100343 1.198498 1.610985 16 1 0 -0.170960 -0.362932 2.467419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389607 0.000000 3 C 2.411990 1.389607 0.000000 4 C 2.018094 2.675362 3.144901 0.000000 5 C 2.675362 2.878669 2.675362 1.389607 0.000000 6 C 3.144901 2.675362 2.018094 2.411990 1.389607 7 H 1.076041 2.130691 3.378542 2.455374 3.478754 8 H 2.121712 1.075819 2.121712 3.197253 3.572796 9 H 3.197253 3.572796 3.197253 2.121712 1.075819 10 H 3.445966 2.775468 2.391149 2.703902 2.126883 11 H 4.035535 3.478754 2.455374 3.378542 2.130691 12 H 1.074244 2.126883 2.703902 2.391149 2.775468 13 H 3.378542 2.130691 1.076041 4.035535 3.478754 14 H 2.703902 2.126883 1.074244 3.445966 2.775468 15 H 2.391149 2.775468 3.445966 1.074244 2.126883 16 H 2.455374 3.478754 4.035535 1.076041 2.130691 6 7 8 9 10 6 C 0.000000 7 H 4.035535 0.000000 8 H 3.197253 2.438690 0.000000 9 H 2.121712 4.041025 4.422417 0.000000 10 H 1.074244 4.163717 2.919115 3.056327 0.000000 11 H 1.076041 4.999642 4.041025 2.438690 1.801430 12 H 3.445966 1.801430 3.056327 2.919115 4.020816 13 H 2.455374 4.252373 2.438690 4.041025 2.545880 14 H 2.391149 3.755021 3.056327 2.919115 3.106555 15 H 2.703902 2.545880 2.919115 3.056327 2.552700 16 H 3.378542 2.629399 4.041025 2.438690 3.755021 11 12 13 14 15 11 H 0.000000 12 H 4.163717 0.000000 13 H 2.629399 3.755021 0.000000 14 H 2.545880 2.552700 1.801430 0.000000 15 H 3.755021 3.106555 4.163717 4.020816 0.000000 16 H 4.252373 2.545880 4.999642 4.163717 1.801430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009047 -1.205995 2 6 0 -0.628378 1.294923 0.000000 3 6 0 0.000000 1.009047 1.205995 4 6 0 0.000000 -1.009047 -1.205995 5 6 0 0.628378 -1.294923 0.000000 6 6 0 0.000000 -1.009047 1.205995 7 1 0 -0.521530 1.206831 -2.126187 8 1 0 -1.697206 1.417369 0.000000 9 1 0 1.697206 -1.417369 0.000000 10 1 0 -1.065015 -1.130670 1.276350 11 1 0 0.521530 -1.206831 2.126187 12 1 0 1.065015 1.130670 -1.276350 13 1 0 -0.521530 1.206831 2.126187 14 1 0 1.065015 1.130670 1.276350 15 1 0 -1.065015 -1.130670 -1.276350 16 1 0 0.521530 -1.206831 -2.126187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914162 4.0384341 2.4739577 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8119487254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000227 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320648 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000107195 0.000087785 -0.000259922 2 6 0.000146396 -0.000140446 0.000101954 3 6 -0.000280456 0.000089588 -0.000008652 4 6 0.000280456 -0.000089588 0.000008652 5 6 -0.000146396 0.000140446 -0.000101954 6 6 0.000107195 -0.000087785 0.000259922 7 1 0.000033215 0.000020575 -0.000027010 8 1 -0.000062876 -0.000005534 -0.000043316 9 1 0.000062876 0.000005534 0.000043316 10 1 0.000028018 0.000016345 -0.000062968 11 1 -0.000033215 -0.000020575 0.000027010 12 1 -0.000028018 -0.000016345 0.000062968 13 1 -0.000013298 0.000021059 0.000040445 14 1 0.000048782 -0.000017144 -0.000048410 15 1 -0.000048782 0.000017144 0.000048410 16 1 0.000013298 -0.000021059 -0.000040445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280456 RMS 0.000101133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261964 RMS 0.000077704 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01079 0.00457 0.00800 0.01386 0.01612 Eigenvalues --- 0.01986 0.02002 0.02016 0.02160 0.02487 Eigenvalues --- 0.02637 0.03394 0.03516 0.06023 0.06095 Eigenvalues --- 0.08287 0.08352 0.08745 0.10821 0.10961 Eigenvalues --- 0.11843 0.12517 0.13289 0.14958 0.14975 Eigenvalues --- 0.15397 0.18094 0.28505 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34464 Eigenvalues --- 0.34570 0.34597 0.34630 0.37303 0.39075 Eigenvalues --- 0.39075 0.467451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D18 D33 D5 D41 1 -0.28244 -0.28244 0.28244 0.28244 -0.26008 D21 D34 D6 D31 D1 1 -0.26008 0.26008 0.26008 0.17051 0.17051 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9716 Tangent TS vect // Eig F Eigenval 1 R1 0.02950 -0.00644 0.00000 0.01386 2 R2 -0.65784 0.63264 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00800 4 R4 0.00130 0.00000 -0.00012 -0.01079 5 R5 -0.02950 0.00644 0.00000 0.01612 6 R6 0.00000 0.00000 0.00000 0.01986 7 R7 0.65784 -0.63264 0.00000 0.02002 8 R8 -0.00178 0.00000 -0.00006 0.02016 9 R9 -0.00130 0.00000 0.00000 0.02160 10 R10 -0.02950 0.00644 -0.00006 0.02487 11 R11 -0.00130 0.00000 0.00000 0.02637 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02950 -0.00644 0.00000 0.03516 14 R14 0.00000 0.00000 0.00000 0.06023 15 R15 0.00130 0.00000 0.00025 0.06095 16 R16 0.00178 0.00000 0.00000 0.08287 17 A1 0.07361 -0.07425 0.00007 0.08352 18 A2 -0.00140 -0.01933 0.00000 0.08745 19 A3 -0.01412 -0.00120 -0.00018 0.10821 20 A4 -0.01436 0.02102 0.00000 0.10961 21 A5 0.00684 0.01802 0.00000 0.11843 22 A6 -0.01690 0.01972 0.00000 0.12517 23 A7 0.00000 0.00000 0.00009 0.13289 24 A8 0.01057 0.00021 0.00000 0.14958 25 A9 -0.01057 -0.00021 0.00000 0.14975 26 A10 -0.07361 0.07425 0.00000 0.15397 27 A11 0.00140 0.01933 0.00000 0.18094 28 A12 0.01412 0.00120 0.00009 0.28505 29 A13 0.01436 -0.02102 0.00000 0.34437 30 A14 -0.00684 -0.01802 0.00000 0.34437 31 A15 0.01690 -0.01972 0.00000 0.34437 32 A16 -0.07361 0.07425 0.00000 0.34441 33 A17 -0.00684 -0.01802 0.00000 0.34441 34 A18 0.01436 -0.02102 0.00000 0.34441 35 A19 0.01412 0.00120 -0.00001 0.34464 36 A20 0.00140 0.01933 0.00004 0.34570 37 A21 0.01690 -0.01972 0.00000 0.34597 38 A22 0.00000 0.00000 0.00003 0.34630 39 A23 -0.01057 -0.00021 0.00000 0.37303 40 A24 0.01057 0.00021 0.00000 0.39075 41 A25 0.07361 -0.07425 0.00000 0.39075 42 A26 0.00684 0.01802 -0.00063 0.46745 43 A27 -0.01436 0.02102 0.000001000.00000 44 A28 -0.01412 -0.00120 0.000001000.00000 45 A29 -0.00140 -0.01933 0.000001000.00000 46 A30 -0.01690 0.01972 0.000001000.00000 47 D1 0.06135 -0.05692 0.000001000.00000 48 D2 0.06347 -0.05688 0.000001000.00000 49 D3 0.05654 -0.03720 0.000001000.00000 50 D4 0.05866 -0.03716 0.000001000.00000 51 D5 -0.00817 -0.03220 0.000001000.00000 52 D6 -0.00606 -0.03215 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03750 -0.00291 0.000001000.00000 55 D9 0.08888 -0.12690 0.000001000.00000 56 D10 -0.08888 0.12690 0.000001000.00000 57 D11 -0.05138 0.12399 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03750 0.00291 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05138 -0.12399 0.000001000.00000 62 D16 0.06135 -0.05692 0.000001000.00000 63 D17 0.05654 -0.03720 0.000001000.00000 64 D18 -0.00817 -0.03220 0.000001000.00000 65 D19 0.06347 -0.05688 0.000001000.00000 66 D20 0.05866 -0.03716 0.000001000.00000 67 D21 -0.00606 -0.03215 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03750 -0.00291 0.000001000.00000 70 D24 0.08888 -0.12690 0.000001000.00000 71 D25 -0.08888 0.12690 0.000001000.00000 72 D26 -0.05138 0.12399 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03750 0.00291 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05138 -0.12399 0.000001000.00000 77 D31 -0.06135 0.05692 0.000001000.00000 78 D32 -0.06347 0.05688 0.000001000.00000 79 D33 0.00817 0.03220 0.000001000.00000 80 D34 0.00606 0.03215 0.000001000.00000 81 D35 -0.05654 0.03720 0.000001000.00000 82 D36 -0.05866 0.03716 0.000001000.00000 83 D37 -0.06135 0.05692 0.000001000.00000 84 D38 0.00817 0.03220 0.000001000.00000 85 D39 -0.05654 0.03720 0.000001000.00000 86 D40 -0.06347 0.05688 0.000001000.00000 87 D41 0.00606 0.03215 0.000001000.00000 88 D42 -0.05866 0.03716 0.000001000.00000 RFO step: Lambda0=1.386222182D-02 Lambda=-1.32457854D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09241875 RMS(Int)= 0.00496320 Iteration 2 RMS(Cart)= 0.00676928 RMS(Int)= 0.00180572 Iteration 3 RMS(Cart)= 0.00002688 RMS(Int)= 0.00180563 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00180563 ClnCor: largest displacement from symmetrization is 7.29D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62598 -0.00026 0.00000 0.00853 0.00597 2.63195 R2 5.94300 0.00020 0.00000 0.02669 0.02894 5.97195 R3 2.03342 -0.00003 0.00000 0.00220 0.00220 2.03562 R4 2.03003 0.00002 0.00000 0.00457 0.00457 2.03459 R5 2.62598 -0.00026 0.00000 0.00853 0.00597 2.63195 R6 2.03300 0.00001 0.00000 -0.00218 -0.00218 2.03082 R7 5.94300 0.00020 0.00000 0.02669 0.02894 5.97195 R8 2.03342 -0.00003 0.00000 0.00220 0.00220 2.03562 R9 2.03003 0.00002 0.00000 0.00457 0.00457 2.03459 R10 2.62598 -0.00026 0.00000 0.00853 0.00597 2.63195 R11 2.03003 0.00002 0.00000 0.00457 0.00457 2.03459 R12 2.03342 -0.00003 0.00000 0.00220 0.00220 2.03562 R13 2.62598 -0.00026 0.00000 0.00853 0.00597 2.63195 R14 2.03300 0.00001 0.00000 -0.00218 -0.00218 2.03082 R15 2.03003 0.00002 0.00000 0.00457 0.00457 2.03459 R16 2.03342 -0.00003 0.00000 0.00220 0.00220 2.03562 A1 1.00795 0.00011 0.00000 0.04443 0.04250 1.05045 A2 2.07737 -0.00009 0.00000 -0.05405 -0.05389 2.02348 A3 2.07357 0.00006 0.00000 0.00255 -0.00060 2.07297 A4 2.45565 -0.00003 0.00000 0.01882 0.01967 2.47531 A5 1.69399 0.00000 0.00000 0.04059 0.04073 1.73472 A6 1.98635 0.00001 0.00000 -0.01742 -0.02145 1.96490 A7 2.10179 0.00012 0.00000 0.03952 0.03467 2.13646 A8 2.06312 -0.00005 0.00000 -0.02154 -0.01934 2.04378 A9 2.06312 -0.00005 0.00000 -0.02154 -0.01934 2.04378 A10 1.00795 0.00011 0.00000 0.04443 0.04250 1.05045 A11 2.07737 -0.00009 0.00000 -0.05405 -0.05389 2.02348 A12 2.07357 0.00006 0.00000 0.00255 -0.00060 2.07297 A13 2.45565 -0.00003 0.00000 0.01882 0.01967 2.47531 A14 1.69399 0.00000 0.00000 0.04059 0.04073 1.73472 A15 1.98635 0.00001 0.00000 -0.01742 -0.02145 1.96490 A16 1.00795 0.00011 0.00000 0.04443 0.04250 1.05045 A17 1.69399 0.00000 0.00000 0.04059 0.04073 1.73472 A18 2.45565 -0.00003 0.00000 0.01882 0.01967 2.47531 A19 2.07357 0.00006 0.00000 0.00255 -0.00060 2.07297 A20 2.07737 -0.00009 0.00000 -0.05405 -0.05389 2.02348 A21 1.98635 0.00001 0.00000 -0.01742 -0.02145 1.96490 A22 2.10179 0.00012 0.00000 0.03952 0.03467 2.13646 A23 2.06312 -0.00005 0.00000 -0.02154 -0.01934 2.04378 A24 2.06312 -0.00005 0.00000 -0.02154 -0.01934 2.04378 A25 1.00795 0.00011 0.00000 0.04443 0.04250 1.05045 A26 1.69399 0.00000 0.00000 0.04059 0.04073 1.73472 A27 2.45565 -0.00003 0.00000 0.01882 0.01967 2.47531 A28 2.07357 0.00006 0.00000 0.00255 -0.00060 2.07297 A29 2.07737 -0.00009 0.00000 -0.05405 -0.05389 2.02348 A30 1.98635 0.00001 0.00000 -0.01742 -0.02145 1.96490 D1 0.76237 0.00000 0.00000 -0.12773 -0.12851 0.63386 D2 -2.02240 -0.00002 0.00000 -0.11193 -0.11177 -2.13417 D3 3.10339 0.00001 0.00000 -0.07970 -0.08213 3.02125 D4 0.31861 -0.00001 0.00000 -0.06391 -0.06539 0.25323 D5 -0.62628 -0.00002 0.00000 -0.21111 -0.21040 -0.83668 D6 2.87213 -0.00005 0.00000 -0.19531 -0.19365 2.67848 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05183 -0.00005 0.00000 0.03323 0.03248 1.08432 D9 -1.43546 -0.00001 0.00000 -0.04693 -0.04844 -1.48391 D10 1.43546 0.00001 0.00000 0.04693 0.04844 1.48391 D11 -0.65430 -0.00004 0.00000 0.08016 0.08093 -0.57337 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05183 0.00005 0.00000 -0.03323 -0.03248 -1.08432 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65430 0.00004 0.00000 -0.08016 -0.08093 0.57337 D16 -0.76237 0.00000 0.00000 0.12773 0.12851 -0.63386 D17 -3.10339 -0.00001 0.00000 0.07970 0.08213 -3.02125 D18 0.62628 0.00002 0.00000 0.21111 0.21040 0.83668 D19 2.02240 0.00002 0.00000 0.11193 0.11177 2.13417 D20 -0.31861 0.00001 0.00000 0.06391 0.06539 -0.25323 D21 -2.87213 0.00005 0.00000 0.19531 0.19365 -2.67848 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.05183 0.00005 0.00000 -0.03323 -0.03248 -1.08432 D24 1.43546 0.00001 0.00000 0.04693 0.04844 1.48391 D25 -1.43546 -0.00001 0.00000 -0.04693 -0.04844 -1.48391 D26 0.65430 0.00004 0.00000 -0.08016 -0.08093 0.57337 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 1.05183 -0.00005 0.00000 0.03323 0.03248 1.08432 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65430 -0.00004 0.00000 0.08016 0.08093 -0.57337 D31 0.76237 0.00000 0.00000 -0.12773 -0.12851 0.63386 D32 -2.02240 -0.00002 0.00000 -0.11193 -0.11177 -2.13417 D33 -0.62628 -0.00002 0.00000 -0.21111 -0.21040 -0.83668 D34 2.87213 -0.00005 0.00000 -0.19531 -0.19365 2.67848 D35 3.10339 0.00001 0.00000 -0.07970 -0.08213 3.02125 D36 0.31861 -0.00001 0.00000 -0.06391 -0.06539 0.25323 D37 -0.76237 0.00000 0.00000 0.12773 0.12851 -0.63386 D38 0.62628 0.00002 0.00000 0.21111 0.21040 0.83668 D39 -3.10339 -0.00001 0.00000 0.07970 0.08213 -3.02125 D40 2.02240 0.00002 0.00000 0.11193 0.11177 2.13417 D41 -2.87213 0.00005 0.00000 0.19531 0.19365 -2.67848 D42 -0.31861 0.00001 0.00000 0.06391 0.06539 -0.25323 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.324141 0.001800 NO RMS Displacement 0.095305 0.001200 NO Predicted change in Energy=-3.168183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517288 -0.061391 0.436822 2 6 0 -1.177030 0.445993 -0.814811 3 6 0 -0.131573 -0.075810 -1.572795 4 6 0 0.131573 0.075810 1.572795 5 6 0 1.177030 -0.445993 0.814811 6 6 0 1.517288 0.061391 -0.436822 7 1 0 -2.264619 0.490779 0.981777 8 1 0 -1.490000 1.449599 -1.037818 9 1 0 1.490000 -1.449599 1.037818 10 1 0 1.623781 1.126479 -0.552780 11 1 0 2.264619 -0.490779 -0.981777 12 1 0 -1.623781 -1.126479 0.552780 13 1 0 0.115773 0.466009 -2.470361 14 1 0 -0.068197 -1.142666 -1.703188 15 1 0 0.068197 1.142666 1.703188 16 1 0 -0.115773 -0.466009 2.470361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392767 0.000000 3 C 2.441101 1.392767 0.000000 4 C 2.006988 2.747752 3.160218 0.000000 5 C 2.747752 2.998817 2.747752 1.392767 0.000000 6 C 3.160218 2.747752 2.006988 2.441101 1.392767 7 H 1.077206 2.100615 3.375907 2.502647 3.570766 8 H 2.111492 1.074665 2.111492 3.366318 3.760127 9 H 3.366318 3.760127 3.366318 2.111492 1.074665 10 H 3.500951 2.894177 2.359491 2.801546 2.131329 11 H 4.061972 3.570766 2.502647 3.375907 2.100615 12 H 1.076661 2.131329 2.801546 2.359491 2.894177 13 H 3.375907 2.100615 1.077206 4.061972 3.570766 14 H 2.801546 2.131329 1.076661 3.500951 2.894177 15 H 2.359491 2.894177 3.500951 1.076661 2.131329 16 H 2.502647 3.570766 4.061972 1.077206 2.100615 6 7 8 9 10 6 C 0.000000 7 H 4.061972 0.000000 8 H 3.366318 2.366038 0.000000 9 H 2.111492 4.226745 4.646936 0.000000 10 H 1.076661 4.228313 3.167854 3.030524 0.000000 11 H 1.077206 5.033190 4.226745 2.366038 1.791713 12 H 3.500951 1.791713 3.030524 3.167854 4.104234 13 H 2.502647 4.193344 2.366038 4.226745 2.527335 14 H 2.359491 3.834247 3.030524 3.167854 3.055363 15 H 2.801546 2.527335 3.167854 3.030524 2.740346 16 H 3.375907 2.783678 4.226745 2.366038 3.834247 11 12 13 14 15 11 H 0.000000 12 H 4.228313 0.000000 13 H 2.783678 3.834247 0.000000 14 H 2.527335 2.740346 1.791713 0.000000 15 H 3.834247 3.055363 4.228313 4.104234 0.000000 16 H 4.193344 2.527335 5.033190 4.228313 1.791713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221270 0.978795 -1.220550 2 6 0 -0.221270 1.482992 0.000000 3 6 0 0.221270 0.978795 1.220550 4 6 0 -0.221270 -0.978795 -1.220550 5 6 0 0.221270 -1.482992 0.000000 6 6 0 -0.221270 -0.978795 1.220550 7 1 0 -0.272375 1.364928 -2.096672 8 1 0 -1.154122 2.016558 0.000000 9 1 0 1.154122 -2.016558 0.000000 10 1 0 -1.278008 -0.836962 1.370173 11 1 0 0.272375 -1.364928 2.096672 12 1 0 1.278008 0.836962 -1.370173 13 1 0 -0.272375 1.364928 2.096672 14 1 0 1.278008 0.836962 1.370173 15 1 0 -1.278008 -0.836962 -1.370173 16 1 0 0.272375 -1.364928 -2.096672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990750 3.8758216 2.3604704 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6545489596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.14D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991050 0.000000 0.000000 0.133490 Ang= 15.34 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610066253 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007649486 -0.013786632 -0.002153444 2 6 0.014349698 0.008921303 0.009830700 3 6 -0.004824742 -0.013816025 -0.006249998 4 6 0.004824742 0.013816025 0.006249998 5 6 -0.014349698 -0.008921303 -0.009830700 6 6 0.007649486 0.013786632 0.002153444 7 1 0.001724810 -0.000888380 0.003813153 8 1 0.003081919 0.003293019 0.002101483 9 1 -0.003081919 -0.003293019 -0.002101483 10 1 -0.003327188 -0.000541149 -0.001002688 11 1 -0.001724810 0.000888380 -0.003813153 12 1 0.003327188 0.000541149 0.001002688 13 1 0.004171191 -0.000913836 0.000265316 14 1 0.002123683 0.000553673 0.002748058 15 1 -0.002123683 -0.000553673 -0.002748058 16 1 -0.004171191 0.000913836 -0.000265316 ------------------------------------------------------------------- Cartesian Forces: Max 0.014349698 RMS 0.006372782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013873254 RMS 0.005254207 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00728 0.01374 0.01554 0.01617 Eigenvalues --- 0.01885 0.01886 0.02021 0.02226 0.02403 Eigenvalues --- 0.02772 0.03596 0.03865 0.05602 0.06383 Eigenvalues --- 0.08320 0.08982 0.09084 0.10414 0.11403 Eigenvalues --- 0.11863 0.12141 0.14443 0.14948 0.14983 Eigenvalues --- 0.16747 0.18608 0.28927 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34477 Eigenvalues --- 0.34585 0.34597 0.34646 0.37561 0.39075 Eigenvalues --- 0.39075 0.492551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.25617 0.25617 0.22669 0.22669 0.22669 D11 D25 D9 D24 D10 1 0.22669 0.22542 0.22542 0.22542 0.22542 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9395 Tangent TS vect // Eig F Eigenval 1 R1 0.02951 -0.00634 0.00000 0.01374 2 R2 -0.66229 0.60877 0.00000 0.00728 3 R3 0.00179 0.00000 0.00000 0.00457 4 R4 0.00131 0.00000 0.00941 0.01554 5 R5 -0.02951 0.00634 0.00000 0.01617 6 R6 0.00000 0.00000 0.00000 0.01885 7 R7 0.66229 -0.60877 0.00000 0.01886 8 R8 -0.00179 0.00000 0.00592 0.02021 9 R9 -0.00131 0.00000 0.00000 0.02226 10 R10 -0.02951 0.00634 0.00497 0.02403 11 R11 -0.00131 0.00000 0.00000 0.02772 12 R12 -0.00179 0.00000 0.00000 0.03596 13 R13 0.02951 -0.00634 0.00000 0.03865 14 R14 0.00000 0.00000 -0.00166 0.05602 15 R15 0.00131 0.00000 0.00000 0.06383 16 R16 0.00179 0.00000 0.00000 0.08320 17 A1 0.07650 -0.07381 -0.00872 0.08982 18 A2 -0.00504 -0.03020 0.00000 0.09084 19 A3 -0.01968 -0.00762 0.00000 0.10414 20 A4 -0.00543 0.02442 0.00000 0.11403 21 A5 0.00192 0.02120 -0.01136 0.11863 22 A6 -0.01711 0.01942 0.00000 0.12141 23 A7 0.00000 0.00000 0.02568 0.14443 24 A8 0.01451 0.00016 0.00000 0.14948 25 A9 -0.01451 -0.00016 0.00000 0.14983 26 A10 -0.07650 0.07381 0.00000 0.16747 27 A11 0.00504 0.03020 0.00000 0.18608 28 A12 0.01968 0.00762 0.00762 0.28927 29 A13 0.00543 -0.02442 0.00000 0.34437 30 A14 -0.00192 -0.02120 0.00000 0.34437 31 A15 0.01711 -0.01942 0.00000 0.34437 32 A16 -0.07650 0.07381 0.00000 0.34441 33 A17 -0.00192 -0.02120 0.00000 0.34441 34 A18 0.00543 -0.02442 0.00000 0.34441 35 A19 0.01968 0.00762 -0.00159 0.34477 36 A20 0.00504 0.03020 -0.00247 0.34585 37 A21 0.01711 -0.01942 0.00000 0.34597 38 A22 0.00000 0.00000 0.00245 0.34646 39 A23 -0.01451 -0.00016 0.00000 0.37561 40 A24 0.01451 0.00016 0.00000 0.39075 41 A25 0.07650 -0.07381 0.00000 0.39075 42 A26 0.00192 0.02120 0.03662 0.49255 43 A27 -0.00543 0.02442 0.000001000.00000 44 A28 -0.01968 -0.00762 0.000001000.00000 45 A29 -0.00504 -0.03020 0.000001000.00000 46 A30 -0.01711 0.01942 0.000001000.00000 47 D1 0.04930 -0.04384 0.000001000.00000 48 D2 0.05221 -0.04381 0.000001000.00000 49 D3 0.05230 -0.01336 0.000001000.00000 50 D4 0.05521 -0.01333 0.000001000.00000 51 D5 -0.01226 -0.03130 0.000001000.00000 52 D6 -0.00934 -0.03127 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03274 0.01216 0.000001000.00000 55 D9 0.08788 -0.15273 0.000001000.00000 56 D10 -0.08788 0.15273 0.000001000.00000 57 D11 -0.05514 0.16489 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03274 -0.01216 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05514 -0.16489 0.000001000.00000 62 D16 0.04930 -0.04384 0.000001000.00000 63 D17 0.05230 -0.01336 0.000001000.00000 64 D18 -0.01226 -0.03130 0.000001000.00000 65 D19 0.05221 -0.04381 0.000001000.00000 66 D20 0.05521 -0.01333 0.000001000.00000 67 D21 -0.00934 -0.03127 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03274 0.01216 0.000001000.00000 70 D24 0.08788 -0.15273 0.000001000.00000 71 D25 -0.08788 0.15273 0.000001000.00000 72 D26 -0.05514 0.16489 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03274 -0.01216 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05514 -0.16489 0.000001000.00000 77 D31 -0.04930 0.04384 0.000001000.00000 78 D32 -0.05221 0.04381 0.000001000.00000 79 D33 0.01226 0.03130 0.000001000.00000 80 D34 0.00934 0.03127 0.000001000.00000 81 D35 -0.05230 0.01336 0.000001000.00000 82 D36 -0.05521 0.01333 0.000001000.00000 83 D37 -0.04930 0.04384 0.000001000.00000 84 D38 0.01226 0.03130 0.000001000.00000 85 D39 -0.05230 0.01336 0.000001000.00000 86 D40 -0.05221 0.04381 0.000001000.00000 87 D41 0.00934 0.03127 0.000001000.00000 88 D42 -0.05521 0.01333 0.000001000.00000 RFO step: Lambda0=1.374341876D-02 Lambda=-1.35474224D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07006866 RMS(Int)= 0.00255285 Iteration 2 RMS(Cart)= 0.00295390 RMS(Int)= 0.00082816 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00082814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082814 ClnCor: largest displacement from symmetrization is 5.06D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63195 0.01113 0.00000 0.00244 0.00103 2.63297 R2 5.97195 -0.01387 0.00000 -0.05460 -0.05336 5.91859 R3 2.03562 0.00028 0.00000 -0.00094 -0.00094 2.03468 R4 2.03459 -0.00076 0.00000 -0.00270 -0.00270 2.03189 R5 2.63195 0.01113 0.00000 0.00244 0.00103 2.63297 R6 2.03082 0.00174 0.00000 0.00288 0.00288 2.03370 R7 5.97195 -0.01387 0.00000 -0.05451 -0.05336 5.91859 R8 2.03562 0.00028 0.00000 -0.00094 -0.00094 2.03468 R9 2.03459 -0.00076 0.00000 -0.00270 -0.00270 2.03189 R10 2.63195 0.01113 0.00000 0.00244 0.00103 2.63297 R11 2.03459 -0.00076 0.00000 -0.00270 -0.00270 2.03189 R12 2.03562 0.00028 0.00000 -0.00094 -0.00094 2.03468 R13 2.63195 0.01113 0.00000 0.00244 0.00103 2.63297 R14 2.03082 0.00174 0.00000 0.00288 0.00288 2.03370 R15 2.03459 -0.00076 0.00000 -0.00270 -0.00270 2.03189 R16 2.03562 0.00028 0.00000 -0.00094 -0.00094 2.03468 A1 1.05045 -0.01078 0.00000 -0.03531 -0.03644 1.01401 A2 2.02348 0.00744 0.00000 0.03513 0.03527 2.05876 A3 2.07297 -0.00033 0.00000 0.00174 0.00077 2.07374 A4 2.47531 -0.00318 0.00000 -0.01992 -0.01916 2.45615 A5 1.73472 0.00482 0.00000 -0.01067 -0.01056 1.72416 A6 1.96490 -0.00152 0.00000 0.01286 0.01140 1.97630 A7 2.13646 -0.00223 0.00000 -0.02540 -0.02788 2.10859 A8 2.04378 0.00171 0.00000 0.01612 0.01717 2.06096 A9 2.04378 0.00171 0.00000 0.01612 0.01717 2.06096 A10 1.05045 -0.01078 0.00000 -0.03532 -0.03644 1.01401 A11 2.02348 0.00744 0.00000 0.03512 0.03527 2.05876 A12 2.07297 -0.00033 0.00000 0.00174 0.00077 2.07374 A13 2.47531 -0.00318 0.00000 -0.01991 -0.01916 2.45615 A14 1.73472 0.00482 0.00000 -0.01066 -0.01056 1.72416 A15 1.96490 -0.00152 0.00000 0.01286 0.01140 1.97630 A16 1.05045 -0.01078 0.00000 -0.03532 -0.03644 1.01401 A17 1.73472 0.00482 0.00000 -0.01066 -0.01056 1.72416 A18 2.47531 -0.00318 0.00000 -0.01991 -0.01916 2.45615 A19 2.07297 -0.00033 0.00000 0.00174 0.00077 2.07374 A20 2.02348 0.00744 0.00000 0.03512 0.03527 2.05876 A21 1.96490 -0.00152 0.00000 0.01286 0.01140 1.97630 A22 2.13646 -0.00223 0.00000 -0.02540 -0.02788 2.10859 A23 2.04378 0.00171 0.00000 0.01612 0.01717 2.06096 A24 2.04378 0.00171 0.00000 0.01612 0.01717 2.06096 A25 1.05045 -0.01078 0.00000 -0.03531 -0.03644 1.01401 A26 1.73472 0.00482 0.00000 -0.01067 -0.01056 1.72416 A27 2.47531 -0.00318 0.00000 -0.01992 -0.01916 2.45615 A28 2.07297 -0.00033 0.00000 0.00174 0.00077 2.07374 A29 2.02348 0.00744 0.00000 0.03513 0.03527 2.05876 A30 1.96490 -0.00152 0.00000 0.01286 0.01140 1.97630 D1 0.63386 0.00788 0.00000 0.09047 0.08995 0.72380 D2 -2.13417 0.00387 0.00000 0.06585 0.06588 -2.06829 D3 3.02125 0.00075 0.00000 0.05268 0.05149 3.07275 D4 0.25323 -0.00327 0.00000 0.02805 0.02742 0.28065 D5 -0.83668 0.00796 0.00000 0.12700 0.12720 -0.70948 D6 2.67848 0.00395 0.00000 0.10237 0.10313 2.78161 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.08432 0.00184 0.00000 -0.01209 -0.01222 1.07209 D9 -1.48391 0.00076 0.00000 0.02506 0.02447 -1.45943 D10 1.48391 -0.00076 0.00000 -0.02506 -0.02447 1.45943 D11 -0.57337 0.00107 0.00000 -0.03715 -0.03670 -0.61007 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.08432 -0.00184 0.00000 0.01209 0.01222 -1.07209 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57337 -0.00107 0.00000 0.03715 0.03670 0.61007 D16 -0.63386 -0.00788 0.00000 -0.09047 -0.08995 -0.72380 D17 -3.02125 -0.00075 0.00000 -0.05267 -0.05149 -3.07275 D18 0.83668 -0.00796 0.00000 -0.12699 -0.12720 0.70948 D19 2.13417 -0.00387 0.00000 -0.06584 -0.06588 2.06829 D20 -0.25323 0.00327 0.00000 -0.02805 -0.02742 -0.28065 D21 -2.67848 -0.00395 0.00000 -0.10237 -0.10313 -2.78161 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.08432 -0.00184 0.00000 0.01209 0.01222 -1.07209 D24 1.48391 -0.00076 0.00000 -0.02504 -0.02447 1.45943 D25 -1.48391 0.00076 0.00000 0.02504 0.02447 -1.45943 D26 0.57337 -0.00107 0.00000 0.03713 0.03670 0.61007 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.08432 0.00184 0.00000 -0.01209 -0.01222 1.07209 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57337 0.00107 0.00000 -0.03713 -0.03670 -0.61007 D31 0.63386 0.00788 0.00000 0.09047 0.08995 0.72380 D32 -2.13417 0.00387 0.00000 0.06584 0.06588 -2.06829 D33 -0.83668 0.00796 0.00000 0.12699 0.12720 -0.70948 D34 2.67848 0.00395 0.00000 0.10237 0.10313 2.78161 D35 3.02125 0.00075 0.00000 0.05267 0.05149 3.07275 D36 0.25323 -0.00327 0.00000 0.02805 0.02742 0.28065 D37 -0.63386 -0.00788 0.00000 -0.09047 -0.08995 -0.72380 D38 0.83668 -0.00796 0.00000 -0.12700 -0.12720 0.70948 D39 -3.02125 -0.00075 0.00000 -0.05268 -0.05149 -3.07275 D40 2.13417 -0.00387 0.00000 -0.06585 -0.06588 2.06829 D41 -2.67848 -0.00395 0.00000 -0.10237 -0.10313 -2.78161 D42 -0.25323 0.00327 0.00000 -0.02805 -0.02742 -0.28065 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005254 0.000300 NO Maximum Displacement 0.228175 0.001800 NO RMS Displacement 0.070632 0.001200 NO Predicted change in Energy=-8.126218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499965 -0.102342 0.438133 2 6 0 -1.125377 0.462305 -0.779311 3 6 0 -0.124463 -0.116655 -1.556672 4 6 0 0.124463 0.116655 1.556672 5 6 0 1.125377 -0.462305 0.779311 6 6 0 1.499965 0.102342 -0.438133 7 1 0 -2.232264 0.417855 1.031791 8 1 0 -1.369255 1.495685 -0.954890 9 1 0 1.369255 -1.495685 0.954890 10 1 0 1.577073 1.172306 -0.511299 11 1 0 2.232264 -0.417855 -1.031791 12 1 0 -1.577073 -1.172306 0.511299 13 1 0 0.173532 0.392821 -2.457188 14 1 0 -0.090669 -1.187773 -1.644342 15 1 0 0.090669 1.187773 1.644342 16 1 0 -0.173532 -0.392821 2.457188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393310 0.000000 3 C 2.423109 1.393310 0.000000 4 C 1.984403 2.671777 3.131982 0.000000 5 C 2.671777 2.889655 2.671777 1.393310 0.000000 6 C 3.131982 2.671777 1.984403 2.423109 1.393310 7 H 1.076706 2.123032 3.380631 2.433184 3.480256 8 H 2.123980 1.076188 2.123980 3.231233 3.614467 9 H 3.231233 3.614467 3.231233 2.123980 1.076188 10 H 3.463280 2.806986 2.376857 2.738791 2.131116 11 H 4.023649 3.480256 2.433184 3.380631 2.123032 12 H 1.075231 2.131116 2.738791 2.376857 2.806986 13 H 3.380631 2.123032 1.076706 4.023649 3.480256 14 H 2.738791 2.131116 1.075231 3.463280 2.806986 15 H 2.376857 2.806986 3.463280 1.075231 2.131116 16 H 2.433184 3.480256 4.023649 1.076706 2.123032 6 7 8 9 10 6 C 0.000000 7 H 4.023649 0.000000 8 H 3.231233 2.419381 0.000000 9 H 2.123980 4.079030 4.482744 0.000000 10 H 1.075231 4.178680 2.997031 3.051406 0.000000 11 H 1.076706 4.988866 4.079030 2.419381 1.796886 12 H 3.463280 1.796886 3.051406 2.997031 4.060978 13 H 2.433184 4.238096 2.419381 4.079030 2.522699 14 H 2.376857 3.784991 3.051406 2.997031 3.104049 15 H 2.738791 2.522699 2.997031 3.051406 2.618477 16 H 3.380631 2.631982 4.079030 2.419381 3.784991 11 12 13 14 15 11 H 0.000000 12 H 4.178680 0.000000 13 H 2.631982 3.784991 0.000000 14 H 2.522699 2.618477 1.796886 0.000000 15 H 3.784991 3.104049 4.178680 4.060978 0.000000 16 H 4.238096 2.522699 4.988866 4.178680 1.796886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.992201 -1.211555 2 6 0 -0.610559 1.309482 0.000000 3 6 0 0.000000 0.992201 1.211555 4 6 0 0.000000 -0.992201 -1.211555 5 6 0 0.610559 -1.309482 0.000000 6 6 0 0.000000 -0.992201 1.211555 7 1 0 -0.541042 1.199627 -2.119048 8 1 0 -1.670802 1.494045 0.000000 9 1 0 1.670802 -1.494045 0.000000 10 1 0 -1.061598 -1.132162 1.309238 11 1 0 0.541042 -1.199627 2.119048 12 1 0 1.061598 1.132162 -1.309238 13 1 0 -0.541042 1.199627 2.119048 14 1 0 1.061598 1.132162 1.309238 15 1 0 -1.061598 -1.132162 -1.309238 16 1 0 0.541042 -1.199627 -2.119048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804722 4.0699571 2.4679259 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8281585703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991548 0.000000 0.000000 -0.129740 Ang= -14.91 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618406402 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003219219 -0.001022255 -0.002876853 2 6 0.001809699 0.000926859 0.001241212 3 6 -0.003840198 -0.001015793 -0.001976285 4 6 0.003840198 0.001015793 0.001976285 5 6 -0.001809699 -0.000926859 -0.001241212 6 6 0.003219219 0.001022255 0.002876853 7 1 -0.000321379 -0.000482509 0.000239496 8 1 0.002170710 0.000533651 0.001492966 9 1 -0.002170710 -0.000533651 -0.001492966 10 1 -0.002134341 -0.000197025 -0.000733184 11 1 0.000321379 0.000482509 -0.000239496 12 1 0.002134341 0.000197025 0.000733184 13 1 0.000106349 -0.000486959 -0.000380812 14 1 0.001445398 0.000204194 0.001732316 15 1 -0.001445398 -0.000204194 -0.001732316 16 1 -0.000106349 0.000486959 0.000380812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840198 RMS 0.001624297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965645 RMS 0.000683594 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00460 0.00770 0.01368 0.01608 0.01614 Eigenvalues --- 0.01935 0.01942 0.02162 0.02324 0.02504 Eigenvalues --- 0.02686 0.03432 0.03646 0.04585 0.06169 Eigenvalues --- 0.08423 0.08656 0.08967 0.10759 0.11689 Eigenvalues --- 0.11853 0.12383 0.15008 0.15029 0.15087 Eigenvalues --- 0.15779 0.18222 0.28755 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34477 Eigenvalues --- 0.34583 0.34597 0.34651 0.37363 0.39075 Eigenvalues --- 0.39075 0.492571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D30 1 0.25385 0.25385 0.22603 0.22603 0.22603 D11 D25 D9 D24 D10 1 0.22603 0.22471 0.22471 0.22471 0.22471 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9613 Tangent TS vect // Eig F Eigenval 1 R1 0.02944 -0.00635 0.00000 0.01368 2 R2 -0.65992 0.62631 0.00000 0.00770 3 R3 0.00178 0.00000 0.00000 0.00460 4 R4 0.00131 0.00000 0.00000 0.01608 5 R5 -0.02944 0.00635 0.00542 0.01614 6 R6 0.00000 0.00000 0.00000 0.01935 7 R7 0.65992 -0.62631 0.00000 0.01942 8 R8 -0.00178 0.00000 0.00000 0.02162 9 R9 -0.00131 0.00000 0.00062 0.02324 10 R10 -0.02944 0.00635 0.00131 0.02504 11 R11 -0.00131 0.00000 0.00000 0.02686 12 R12 -0.00178 0.00000 0.00000 0.03432 13 R13 0.02944 -0.00635 0.00000 0.03646 14 R14 0.00000 0.00000 0.00070 0.04585 15 R15 0.00131 0.00000 0.00000 0.06169 16 R16 0.00178 0.00000 0.00000 0.08423 17 A1 0.07345 -0.07320 -0.00147 0.08656 18 A2 -0.00187 -0.02293 0.00000 0.08967 19 A3 -0.01651 -0.00392 0.00000 0.10759 20 A4 -0.01146 0.02236 0.00000 0.11689 21 A5 0.00627 0.01888 0.00111 0.11853 22 A6 -0.01712 0.01901 0.00000 0.12383 23 A7 0.00000 0.00000 0.00000 0.15008 24 A8 0.01131 0.00022 0.00000 0.15029 25 A9 -0.01131 -0.00022 0.00210 0.15087 26 A10 -0.07345 0.07320 0.00000 0.15779 27 A11 0.00187 0.02293 0.00000 0.18222 28 A12 0.01651 0.00392 0.00080 0.28755 29 A13 0.01146 -0.02236 0.00000 0.34437 30 A14 -0.00627 -0.01888 0.00000 0.34437 31 A15 0.01712 -0.01901 0.00000 0.34437 32 A16 -0.07345 0.07320 0.00000 0.34441 33 A17 -0.00627 -0.01888 0.00000 0.34441 34 A18 0.01146 -0.02236 0.00000 0.34441 35 A19 0.01651 0.00392 0.00019 0.34477 36 A20 0.00187 0.02293 -0.00043 0.34583 37 A21 0.01712 -0.01901 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00040 0.34651 39 A23 -0.01131 -0.00022 0.00000 0.37363 40 A24 0.01131 0.00022 0.00000 0.39075 41 A25 0.07345 -0.07320 0.00000 0.39075 42 A26 0.00627 0.01888 0.00061 0.49257 43 A27 -0.01146 0.02236 0.000001000.00000 44 A28 -0.01651 -0.00392 0.000001000.00000 45 A29 -0.00187 -0.02293 0.000001000.00000 46 A30 -0.01712 0.01901 0.000001000.00000 47 D1 0.05814 -0.05326 0.000001000.00000 48 D2 0.06034 -0.05321 0.000001000.00000 49 D3 0.05489 -0.02835 0.000001000.00000 50 D4 0.05709 -0.02831 0.000001000.00000 51 D5 -0.00903 -0.03438 0.000001000.00000 52 D6 -0.00683 -0.03434 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03553 0.00452 0.000001000.00000 55 D9 0.08778 -0.13384 0.000001000.00000 56 D10 -0.08778 0.13384 0.000001000.00000 57 D11 -0.05226 0.13836 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03553 -0.00452 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05226 -0.13836 0.000001000.00000 62 D16 0.05814 -0.05326 0.000001000.00000 63 D17 0.05489 -0.02835 0.000001000.00000 64 D18 -0.00903 -0.03438 0.000001000.00000 65 D19 0.06034 -0.05321 0.000001000.00000 66 D20 0.05709 -0.02831 0.000001000.00000 67 D21 -0.00683 -0.03434 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03553 0.00452 0.000001000.00000 70 D24 0.08778 -0.13384 0.000001000.00000 71 D25 -0.08778 0.13384 0.000001000.00000 72 D26 -0.05226 0.13836 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03553 -0.00452 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05226 -0.13836 0.000001000.00000 77 D31 -0.05814 0.05326 0.000001000.00000 78 D32 -0.06034 0.05321 0.000001000.00000 79 D33 0.00903 0.03438 0.000001000.00000 80 D34 0.00683 0.03434 0.000001000.00000 81 D35 -0.05489 0.02835 0.000001000.00000 82 D36 -0.05709 0.02831 0.000001000.00000 83 D37 -0.05814 0.05326 0.000001000.00000 84 D38 0.00903 0.03438 0.000001000.00000 85 D39 -0.05489 0.02835 0.000001000.00000 86 D40 -0.06034 0.05321 0.000001000.00000 87 D41 0.00683 0.03434 0.000001000.00000 88 D42 -0.05709 0.02831 0.000001000.00000 RFO step: Lambda0=1.367518870D-02 Lambda=-1.79419690D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03025711 RMS(Int)= 0.00062670 Iteration 2 RMS(Cart)= 0.00083199 RMS(Int)= 0.00017077 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00017077 ClnCor: largest displacement from symmetrization is 6.71D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00025 0.00000 -0.00776 -0.00800 2.62498 R2 5.91859 -0.00077 0.00000 0.02006 0.02025 5.93884 R3 2.03468 0.00012 0.00000 -0.00050 -0.00050 2.03418 R4 2.03189 -0.00030 0.00000 -0.00261 -0.00261 2.02929 R5 2.63297 -0.00025 0.00000 -0.00776 -0.00800 2.62498 R6 2.03370 -0.00022 0.00000 -0.00212 -0.00212 2.03158 R7 5.91859 -0.00077 0.00000 0.02018 0.02025 5.93884 R8 2.03468 0.00012 0.00000 -0.00050 -0.00050 2.03418 R9 2.03189 -0.00030 0.00000 -0.00261 -0.00261 2.02929 R10 2.63297 -0.00025 0.00000 -0.00776 -0.00800 2.62498 R11 2.03189 -0.00030 0.00000 -0.00261 -0.00261 2.02929 R12 2.03468 0.00012 0.00000 -0.00050 -0.00050 2.03418 R13 2.63297 -0.00025 0.00000 -0.00776 -0.00800 2.62498 R14 2.03370 -0.00022 0.00000 -0.00212 -0.00212 2.03158 R15 2.03189 -0.00030 0.00000 -0.00261 -0.00261 2.02929 R16 2.03468 0.00012 0.00000 -0.00050 -0.00050 2.03418 A1 1.01401 -0.00055 0.00000 -0.00772 -0.00795 1.00606 A2 2.05876 0.00041 0.00000 0.01546 0.01545 2.07421 A3 2.07374 0.00002 0.00000 -0.00273 -0.00322 2.07052 A4 2.45615 -0.00018 0.00000 0.01299 0.01297 2.46912 A5 1.72416 -0.00024 0.00000 -0.03459 -0.03449 1.68967 A6 1.97630 0.00021 0.00000 0.00991 0.00967 1.98597 A7 2.10859 -0.00023 0.00000 -0.00786 -0.00828 2.10030 A8 2.06096 0.00019 0.00000 0.00666 0.00679 2.06775 A9 2.06096 0.00019 0.00000 0.00666 0.00679 2.06775 A10 1.01401 -0.00055 0.00000 -0.00774 -0.00795 1.00606 A11 2.05876 0.00041 0.00000 0.01546 0.01545 2.07421 A12 2.07374 0.00002 0.00000 -0.00273 -0.00322 2.07052 A13 2.45615 -0.00018 0.00000 0.01299 0.01297 2.46912 A14 1.72416 -0.00024 0.00000 -0.03459 -0.03449 1.68967 A15 1.97630 0.00021 0.00000 0.00991 0.00967 1.98597 A16 1.01401 -0.00055 0.00000 -0.00774 -0.00795 1.00606 A17 1.72416 -0.00024 0.00000 -0.03459 -0.03449 1.68967 A18 2.45615 -0.00018 0.00000 0.01299 0.01297 2.46912 A19 2.07374 0.00002 0.00000 -0.00273 -0.00322 2.07052 A20 2.05876 0.00041 0.00000 0.01546 0.01545 2.07421 A21 1.97630 0.00021 0.00000 0.00991 0.00967 1.98597 A22 2.10859 -0.00023 0.00000 -0.00786 -0.00828 2.10030 A23 2.06096 0.00019 0.00000 0.00666 0.00679 2.06775 A24 2.06096 0.00019 0.00000 0.00666 0.00679 2.06775 A25 1.01401 -0.00055 0.00000 -0.00772 -0.00795 1.00606 A26 1.72416 -0.00024 0.00000 -0.03459 -0.03449 1.68967 A27 2.45615 -0.00018 0.00000 0.01299 0.01297 2.46912 A28 2.07374 0.00002 0.00000 -0.00273 -0.00322 2.07052 A29 2.05876 0.00041 0.00000 0.01546 0.01545 2.07421 A30 1.97630 0.00021 0.00000 0.00991 0.00967 1.98597 D1 0.72380 0.00128 0.00000 0.04316 0.04304 0.76684 D2 -2.06829 0.00074 0.00000 0.02427 0.02424 -2.04405 D3 3.07275 0.00084 0.00000 0.05211 0.05198 3.12473 D4 0.28065 0.00030 0.00000 0.03322 0.03319 0.31384 D5 -0.70948 0.00197 0.00000 0.09258 0.09255 -0.61693 D6 2.78161 0.00143 0.00000 0.07369 0.07376 2.85537 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.07209 -0.00027 0.00000 -0.01962 -0.01985 1.05224 D9 -1.45943 0.00014 0.00000 0.01025 0.01007 -1.44936 D10 1.45943 -0.00014 0.00000 -0.01025 -0.01007 1.44936 D11 -0.61007 -0.00040 0.00000 -0.02987 -0.02992 -0.63999 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.07209 0.00027 0.00000 0.01962 0.01985 -1.05224 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.61007 0.00040 0.00000 0.02987 0.02992 0.63999 D16 -0.72380 -0.00128 0.00000 -0.04315 -0.04304 -0.76684 D17 -3.07275 -0.00084 0.00000 -0.05210 -0.05198 -3.12473 D18 0.70948 -0.00197 0.00000 -0.09258 -0.09255 0.61693 D19 2.06829 -0.00074 0.00000 -0.02426 -0.02424 2.04405 D20 -0.28065 -0.00030 0.00000 -0.03321 -0.03319 -0.31384 D21 -2.78161 -0.00143 0.00000 -0.07369 -0.07376 -2.85537 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.07209 0.00027 0.00000 0.01962 0.01985 -1.05224 D24 1.45943 -0.00014 0.00000 -0.01022 -0.01007 1.44936 D25 -1.45943 0.00014 0.00000 0.01022 0.01007 -1.44936 D26 0.61007 0.00040 0.00000 0.02984 0.02992 0.63999 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.07209 -0.00027 0.00000 -0.01962 -0.01985 1.05224 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.61007 -0.00040 0.00000 -0.02984 -0.02992 -0.63999 D31 0.72380 0.00128 0.00000 0.04315 0.04304 0.76684 D32 -2.06829 0.00074 0.00000 0.02426 0.02424 -2.04405 D33 -0.70948 0.00197 0.00000 0.09258 0.09255 -0.61693 D34 2.78161 0.00143 0.00000 0.07369 0.07376 2.85537 D35 3.07275 0.00084 0.00000 0.05210 0.05198 3.12473 D36 0.28065 0.00030 0.00000 0.03321 0.03319 0.31384 D37 -0.72380 -0.00128 0.00000 -0.04316 -0.04304 -0.76684 D38 0.70948 -0.00197 0.00000 -0.09258 -0.09255 0.61693 D39 -3.07275 -0.00084 0.00000 -0.05211 -0.05198 -3.12473 D40 2.06829 -0.00074 0.00000 -0.02427 -0.02424 2.04405 D41 -2.78161 -0.00143 0.00000 -0.07369 -0.07376 -2.85537 D42 -0.28065 -0.00030 0.00000 -0.03322 -0.03319 -0.31384 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.082595 0.001800 NO RMS Displacement 0.030140 0.001200 NO Predicted change in Energy=-9.856582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509103 -0.109604 0.423951 2 6 0 -1.113387 0.477487 -0.771153 3 6 0 -0.141016 -0.123840 -1.560101 4 6 0 0.141016 0.123840 1.560101 5 6 0 1.113387 -0.477487 0.771153 6 6 0 1.509103 0.109604 -0.423951 7 1 0 -2.253230 0.385109 1.024163 8 1 0 -1.325548 1.520133 -0.924927 9 1 0 1.325548 -1.520133 0.924927 10 1 0 1.547295 1.181150 -0.483004 11 1 0 2.253230 -0.385109 -1.024163 12 1 0 -1.547295 -1.181150 0.483004 13 1 0 0.158730 0.360011 -2.473755 14 1 0 -0.106587 -1.196142 -1.606367 15 1 0 0.106587 1.196142 1.606367 16 1 0 -0.158730 -0.360011 2.473755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.410048 1.389079 0.000000 4 C 2.016984 2.670831 3.142699 0.000000 5 C 2.670831 2.872143 2.670831 1.389079 0.000000 6 C 3.142699 2.670831 2.016984 2.410048 1.389079 7 H 1.076439 2.128599 3.376226 2.467368 3.484566 8 H 2.123490 1.075067 2.123490 3.205591 3.579885 9 H 3.205591 3.579885 3.205591 2.123490 1.075067 10 H 3.439503 2.767201 2.390300 2.696258 2.124209 11 H 4.040803 3.484566 2.467368 3.376226 2.128599 12 H 1.073852 2.124209 2.696258 2.390300 2.767201 13 H 3.376226 2.128599 1.076439 4.040803 3.484566 14 H 2.696258 2.124209 1.073852 3.439503 2.767201 15 H 2.390300 2.767201 3.439503 1.073852 2.124209 16 H 2.467368 3.484566 4.040803 1.076439 2.128599 6 7 8 9 10 6 C 0.000000 7 H 4.040803 0.000000 8 H 3.205591 2.438817 0.000000 9 H 2.123490 4.055545 4.437735 0.000000 10 H 1.073852 4.165240 2.926334 3.054239 0.000000 11 H 1.076439 5.009697 4.055545 2.438817 1.801212 12 H 3.439503 1.801212 3.054239 2.926334 4.011250 13 H 2.467368 4.248954 2.438817 4.055545 2.562318 14 H 2.390300 3.745413 3.054239 2.926334 3.106250 15 H 2.696258 2.562318 2.926334 3.054239 2.537979 16 H 3.376226 2.653950 4.055545 2.438817 3.745413 11 12 13 14 15 11 H 0.000000 12 H 4.165240 0.000000 13 H 2.653950 3.745413 0.000000 14 H 2.562318 2.537979 1.801212 0.000000 15 H 3.745413 3.106250 4.165240 4.011250 0.000000 16 H 4.248954 2.562318 5.009697 4.165240 1.801212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.008492 -1.205024 2 6 0 -0.631042 1.289995 0.000000 3 6 0 0.000000 1.008492 1.205024 4 6 0 0.000000 -1.008492 -1.205024 5 6 0 0.631042 -1.289995 0.000000 6 6 0 0.000000 -1.008492 1.205024 7 1 0 -0.517471 1.221919 -2.124477 8 1 0 -1.697018 1.429511 0.000000 9 1 0 1.697018 -1.429511 0.000000 10 1 0 -1.064980 -1.130494 1.268989 11 1 0 0.517471 -1.221919 2.124477 12 1 0 1.064980 1.130494 -1.268989 13 1 0 -0.517471 1.221919 2.124477 14 1 0 1.064980 1.130494 1.268989 15 1 0 -1.064980 -1.130494 -1.268989 16 1 0 0.517471 -1.221919 -2.124477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996211 4.0410736 2.4778380 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9209421290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003808 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619205634 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000841727 0.000427866 -0.000171930 2 6 -0.001838107 -0.001272218 -0.001258323 3 6 -0.000457079 0.000423863 -0.000729762 4 6 0.000457079 -0.000423863 0.000729762 5 6 0.001838107 0.001272218 0.001258323 6 6 0.000841727 -0.000427866 0.000171930 7 1 0.000876234 0.000022040 0.000617669 8 1 0.000530330 0.000555816 0.000361697 9 1 -0.000530330 -0.000555816 -0.000361697 10 1 0.000026505 0.000252600 -0.000387489 11 1 -0.000876234 -0.000022040 -0.000617669 12 1 -0.000026505 -0.000252600 0.000387489 13 1 0.000888971 0.000021907 0.000599198 14 1 0.000351047 -0.000256529 -0.000160051 15 1 -0.000351047 0.000256529 0.000160051 16 1 -0.000888971 -0.000021907 -0.000599198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838107 RMS 0.000703347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923400 RMS 0.000349235 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00800 0.01374 0.01563 0.01598 Eigenvalues --- 0.01930 0.01944 0.02127 0.02306 0.02624 Eigenvalues --- 0.03037 0.03361 0.03478 0.04671 0.06054 Eigenvalues --- 0.08305 0.08522 0.08777 0.11016 0.11885 Eigenvalues --- 0.11915 0.12539 0.15085 0.15096 0.15354 Eigenvalues --- 0.15530 0.18057 0.28496 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34474 Eigenvalues --- 0.34569 0.34597 0.34646 0.37279 0.39075 Eigenvalues --- 0.39075 0.492171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D30 D15 1 0.25517 0.25517 0.22683 0.22683 0.22683 D26 D9 D25 D10 D24 1 0.22683 0.22526 0.22526 0.22526 0.22526 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9648 Tangent TS vect // Eig F Eigenval 1 R1 0.02971 -0.00622 0.00000 0.01374 2 R2 -0.65751 0.62578 0.00000 0.00800 3 R3 0.00178 0.00000 0.00000 0.00456 4 R4 0.00130 0.00000 0.00074 0.01563 5 R5 -0.02971 0.00622 0.00000 0.01598 6 R6 0.00000 0.00000 0.00000 0.01930 7 R7 0.65751 -0.62578 0.00000 0.01944 8 R8 -0.00178 0.00000 0.00000 0.02127 9 R9 -0.00130 0.00000 0.00050 0.02306 10 R10 -0.02971 0.00622 0.00000 0.02624 11 R11 -0.00130 0.00000 -0.00193 0.03037 12 R12 -0.00178 0.00000 0.00000 0.03361 13 R13 0.02971 -0.00622 0.00000 0.03478 14 R14 0.00000 0.00000 0.00159 0.04671 15 R15 0.00130 0.00000 0.00000 0.06054 16 R16 0.00178 0.00000 0.00000 0.08305 17 A1 0.07344 -0.07337 -0.00007 0.08522 18 A2 -0.00264 -0.02198 0.00000 0.08777 19 A3 -0.01392 -0.00235 0.00000 0.11016 20 A4 -0.01400 0.02216 0.00000 0.11885 21 A5 0.00712 0.01882 -0.00016 0.11915 22 A6 -0.01670 0.01986 0.00000 0.12539 23 A7 0.00000 0.00000 0.00000 0.15085 24 A8 0.00957 0.00022 0.00000 0.15096 25 A9 -0.00957 -0.00022 0.00000 0.15354 26 A10 -0.07344 0.07337 -0.00059 0.15530 27 A11 0.00264 0.02198 0.00000 0.18057 28 A12 0.01392 0.00235 0.00020 0.28496 29 A13 0.01400 -0.02216 0.00000 0.34437 30 A14 -0.00712 -0.01882 0.00000 0.34437 31 A15 0.01670 -0.01986 0.00000 0.34437 32 A16 -0.07344 0.07337 0.00000 0.34441 33 A17 -0.00712 -0.01882 0.00000 0.34441 34 A18 0.01400 -0.02216 0.00000 0.34441 35 A19 0.01392 0.00235 -0.00064 0.34474 36 A20 0.00264 0.02198 0.00046 0.34569 37 A21 0.01670 -0.01986 0.00000 0.34597 38 A22 0.00000 0.00000 0.00060 0.34646 39 A23 -0.00957 -0.00022 0.00000 0.37279 40 A24 0.00957 0.00022 0.00000 0.39075 41 A25 0.07344 -0.07337 0.00000 0.39075 42 A26 0.00712 0.01882 0.00152 0.49217 43 A27 -0.01400 0.02216 0.000001000.00000 44 A28 -0.01392 -0.00235 0.000001000.00000 45 A29 -0.00264 -0.02198 0.000001000.00000 46 A30 -0.01670 0.01986 0.000001000.00000 47 D1 0.06184 -0.05674 0.000001000.00000 48 D2 0.06362 -0.05670 0.000001000.00000 49 D3 0.05666 -0.03334 0.000001000.00000 50 D4 0.05844 -0.03330 0.000001000.00000 51 D5 -0.00789 -0.03458 0.000001000.00000 52 D6 -0.00611 -0.03454 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03793 -0.00117 0.000001000.00000 55 D9 0.08961 -0.13475 0.000001000.00000 56 D10 -0.08961 0.13475 0.000001000.00000 57 D11 -0.05168 0.13359 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03793 0.00117 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05168 -0.13359 0.000001000.00000 62 D16 0.06184 -0.05674 0.000001000.00000 63 D17 0.05666 -0.03334 0.000001000.00000 64 D18 -0.00789 -0.03458 0.000001000.00000 65 D19 0.06362 -0.05670 0.000001000.00000 66 D20 0.05844 -0.03330 0.000001000.00000 67 D21 -0.00611 -0.03454 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03793 -0.00117 0.000001000.00000 70 D24 0.08961 -0.13475 0.000001000.00000 71 D25 -0.08961 0.13475 0.000001000.00000 72 D26 -0.05168 0.13359 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03793 0.00117 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05168 -0.13359 0.000001000.00000 77 D31 -0.06184 0.05674 0.000001000.00000 78 D32 -0.06362 0.05670 0.000001000.00000 79 D33 0.00789 0.03458 0.000001000.00000 80 D34 0.00611 0.03454 0.000001000.00000 81 D35 -0.05666 0.03334 0.000001000.00000 82 D36 -0.05844 0.03330 0.000001000.00000 83 D37 -0.06184 0.05674 0.000001000.00000 84 D38 0.00789 0.03458 0.000001000.00000 85 D39 -0.05666 0.03334 0.000001000.00000 86 D40 -0.06362 0.05670 0.000001000.00000 87 D41 0.00611 0.03454 0.000001000.00000 88 D42 -0.05844 0.03330 0.000001000.00000 RFO step: Lambda0=1.374281058D-02 Lambda=-2.30387196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741156 RMS(Int)= 0.00007910 Iteration 2 RMS(Cart)= 0.00008052 RMS(Int)= 0.00003800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003800 ClnCor: largest displacement from symmetrization is 5.51D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00063 0.00000 0.00057 0.00057 2.62555 R2 5.93884 0.00022 0.00000 0.00666 0.00666 5.94550 R3 2.03418 -0.00025 0.00000 -0.00083 -0.00083 2.03334 R4 2.02929 0.00027 0.00000 0.00080 0.00080 2.03008 R5 2.62498 0.00063 0.00000 0.00057 0.00057 2.62555 R6 2.03158 0.00038 0.00000 0.00148 0.00148 2.03307 R7 5.93884 0.00022 0.00000 0.00665 0.00666 5.94550 R8 2.03418 -0.00025 0.00000 -0.00083 -0.00083 2.03334 R9 2.02929 0.00027 0.00000 0.00080 0.00080 2.03008 R10 2.62498 0.00063 0.00000 0.00057 0.00057 2.62555 R11 2.02929 0.00027 0.00000 0.00080 0.00080 2.03008 R12 2.03418 -0.00025 0.00000 -0.00083 -0.00083 2.03334 R13 2.62498 0.00063 0.00000 0.00057 0.00057 2.62555 R14 2.03158 0.00038 0.00000 0.00148 0.00148 2.03307 R15 2.02929 0.00027 0.00000 0.00080 0.00080 2.03008 R16 2.03418 -0.00025 0.00000 -0.00083 -0.00083 2.03334 A1 1.00606 -0.00026 0.00000 0.00192 0.00197 1.00803 A2 2.07421 0.00018 0.00000 0.00276 0.00281 2.07701 A3 2.07052 0.00019 0.00000 0.00380 0.00377 2.07429 A4 2.46912 -0.00042 0.00000 -0.01407 -0.01410 2.45502 A5 1.68967 0.00022 0.00000 0.00462 0.00457 1.69425 A6 1.98597 -0.00002 0.00000 0.00051 0.00042 1.98639 A7 2.10030 0.00022 0.00000 0.00256 0.00246 2.10277 A8 2.06775 -0.00021 0.00000 -0.00479 -0.00487 2.06288 A9 2.06775 -0.00021 0.00000 -0.00479 -0.00487 2.06288 A10 1.00606 -0.00026 0.00000 0.00192 0.00197 1.00803 A11 2.07421 0.00018 0.00000 0.00276 0.00281 2.07701 A12 2.07052 0.00019 0.00000 0.00380 0.00377 2.07429 A13 2.46912 -0.00042 0.00000 -0.01407 -0.01410 2.45502 A14 1.68967 0.00022 0.00000 0.00462 0.00457 1.69425 A15 1.98597 -0.00002 0.00000 0.00051 0.00042 1.98639 A16 1.00606 -0.00026 0.00000 0.00192 0.00197 1.00803 A17 1.68967 0.00022 0.00000 0.00462 0.00457 1.69425 A18 2.46912 -0.00042 0.00000 -0.01407 -0.01410 2.45502 A19 2.07052 0.00019 0.00000 0.00380 0.00377 2.07429 A20 2.07421 0.00018 0.00000 0.00276 0.00281 2.07701 A21 1.98597 -0.00002 0.00000 0.00051 0.00042 1.98639 A22 2.10030 0.00022 0.00000 0.00256 0.00246 2.10277 A23 2.06775 -0.00021 0.00000 -0.00479 -0.00487 2.06288 A24 2.06775 -0.00021 0.00000 -0.00479 -0.00487 2.06288 A25 1.00606 -0.00026 0.00000 0.00192 0.00197 1.00803 A26 1.68967 0.00022 0.00000 0.00462 0.00457 1.69425 A27 2.46912 -0.00042 0.00000 -0.01407 -0.01410 2.45502 A28 2.07052 0.00019 0.00000 0.00380 0.00377 2.07429 A29 2.07421 0.00018 0.00000 0.00276 0.00281 2.07701 A30 1.98597 -0.00002 0.00000 0.00051 0.00042 1.98639 D1 0.76684 -0.00032 0.00000 -0.00428 -0.00426 0.76258 D2 -2.04405 0.00042 0.00000 0.02036 0.02036 -2.02369 D3 3.12473 -0.00092 0.00000 -0.02173 -0.02174 3.10298 D4 0.31384 -0.00019 0.00000 0.00291 0.00288 0.31672 D5 -0.61693 -0.00031 0.00000 -0.00903 -0.00902 -0.62594 D6 2.85537 0.00043 0.00000 0.01560 0.01561 2.87098 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05224 -0.00014 0.00000 -0.00109 -0.00109 1.05115 D9 -1.44936 0.00020 0.00000 0.01374 0.01370 -1.43567 D10 1.44936 -0.00020 0.00000 -0.01374 -0.01370 1.43567 D11 -0.63999 -0.00034 0.00000 -0.01482 -0.01479 -0.65478 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05224 0.00014 0.00000 0.00109 0.00109 -1.05115 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.63999 0.00034 0.00000 0.01482 0.01479 0.65478 D16 -0.76684 0.00032 0.00000 0.00427 0.00426 -0.76258 D17 -3.12473 0.00092 0.00000 0.02173 0.02174 -3.10298 D18 0.61693 0.00031 0.00000 0.00903 0.00902 0.62594 D19 2.04405 -0.00042 0.00000 -0.02036 -0.02036 2.02369 D20 -0.31384 0.00019 0.00000 -0.00291 -0.00288 -0.31672 D21 -2.85537 -0.00043 0.00000 -0.01560 -0.01561 -2.87098 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05224 0.00014 0.00000 0.00109 0.00109 -1.05115 D24 1.44936 -0.00020 0.00000 -0.01374 -0.01370 1.43567 D25 -1.44936 0.00020 0.00000 0.01374 0.01370 -1.43567 D26 0.63999 0.00034 0.00000 0.01483 0.01479 0.65478 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05224 -0.00014 0.00000 -0.00109 -0.00109 1.05115 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.63999 -0.00034 0.00000 -0.01483 -0.01479 -0.65478 D31 0.76684 -0.00032 0.00000 -0.00427 -0.00426 0.76258 D32 -2.04405 0.00042 0.00000 0.02036 0.02036 -2.02369 D33 -0.61693 -0.00031 0.00000 -0.00903 -0.00902 -0.62594 D34 2.85537 0.00043 0.00000 0.01560 0.01561 2.87098 D35 3.12473 -0.00092 0.00000 -0.02173 -0.02174 3.10298 D36 0.31384 -0.00019 0.00000 0.00291 0.00288 0.31672 D37 -0.76684 0.00032 0.00000 0.00428 0.00426 -0.76258 D38 0.61693 0.00031 0.00000 0.00903 0.00902 0.62594 D39 -3.12473 0.00092 0.00000 0.02173 0.02174 -3.10298 D40 2.04405 -0.00042 0.00000 -0.02036 -0.02036 2.02369 D41 -2.85537 -0.00043 0.00000 -0.01560 -0.01561 -2.87098 D42 -0.31384 0.00019 0.00000 -0.00291 -0.00288 -0.31672 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.021189 0.001800 NO RMS Displacement 0.007387 0.001200 NO Predicted change in Energy=-1.161430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510713 -0.111710 0.424205 2 6 0 -1.118529 0.470795 -0.774650 3 6 0 -0.141366 -0.125959 -1.561676 4 6 0 0.141366 0.125959 1.561676 5 6 0 1.118529 -0.470795 0.774650 6 6 0 1.510713 0.111710 -0.424205 7 1 0 -2.243529 0.389090 1.032442 8 1 0 -1.320068 1.517401 -0.921129 9 1 0 1.320068 -1.517401 0.921129 10 1 0 1.550380 1.183151 -0.491335 11 1 0 2.243529 -0.389090 -1.032442 12 1 0 -1.550380 -1.183151 0.491335 13 1 0 0.169942 0.363976 -2.467669 14 1 0 -0.099911 -1.198244 -1.612192 15 1 0 0.099911 1.198244 1.612192 16 1 0 -0.169942 -0.363976 2.467669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389379 0.000000 3 C 2.412268 1.389379 0.000000 4 C 2.019824 2.676689 3.146224 0.000000 5 C 2.676689 2.879471 2.676689 1.389379 0.000000 6 C 3.146224 2.676689 2.019824 2.412268 1.389379 7 H 1.075999 2.130231 3.378434 2.457041 3.479841 8 H 2.121384 1.075852 2.121384 3.199410 3.574262 9 H 3.199410 3.574262 3.199410 2.121384 1.075852 10 H 3.447487 2.776832 2.391946 2.705149 2.127146 11 H 4.036470 3.479841 2.457041 3.378434 2.130231 12 H 1.074275 2.127146 2.705149 2.391946 2.776832 13 H 3.378434 2.130231 1.075999 4.036470 3.479841 14 H 2.705149 2.127146 1.074275 3.447487 2.776832 15 H 2.391946 2.776832 3.447487 1.074275 2.127146 16 H 2.457041 3.479841 4.036470 1.075999 2.130231 6 7 8 9 10 6 C 0.000000 7 H 4.036470 0.000000 8 H 3.199410 2.437685 0.000000 9 H 2.121384 4.043059 4.424281 0.000000 10 H 1.074275 4.164874 2.921630 3.056318 0.000000 11 H 1.075999 5.000301 4.043059 2.437685 1.801442 12 H 3.447487 1.801442 3.056318 2.921630 4.022405 13 H 2.457041 4.251618 2.437685 4.043059 2.546086 14 H 2.391946 3.756171 3.056318 2.921630 3.106578 15 H 2.705149 2.546086 2.921630 3.056318 2.555174 16 H 3.378434 2.631872 4.043059 2.437685 3.756171 11 12 13 14 15 11 H 0.000000 12 H 4.164874 0.000000 13 H 2.631872 3.756171 0.000000 14 H 2.546086 2.555174 1.801442 0.000000 15 H 3.756171 3.106578 4.164874 4.022405 0.000000 16 H 4.251618 2.546086 5.000301 4.164874 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009912 -1.206134 2 6 0 -0.627632 1.295730 0.000000 3 6 0 0.000000 1.009912 1.206134 4 6 0 0.000000 -1.009912 -1.206134 5 6 0 0.627632 -1.295730 0.000000 6 6 0 0.000000 -1.009912 1.206134 7 1 0 -0.522296 1.207847 -2.125809 8 1 0 -1.696293 1.419913 0.000000 9 1 0 1.696293 -1.419913 0.000000 10 1 0 -1.065077 -1.130627 1.277587 11 1 0 0.522296 -1.207847 2.125809 12 1 0 1.065077 1.130627 -1.277587 13 1 0 -0.522296 1.207847 2.125809 14 1 0 1.065077 1.130627 1.277587 15 1 0 -1.065077 -1.130627 -1.277587 16 1 0 0.522296 -1.207847 -2.125809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910988 4.0341440 2.4718989 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7650202294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000085 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322231 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000055986 -0.000049375 -0.000091882 2 6 0.000121808 -0.000004712 0.000084026 3 6 -0.000106112 -0.000048853 -0.000019187 4 6 0.000106112 0.000048853 0.000019187 5 6 -0.000121808 0.000004712 -0.000084026 6 6 0.000055986 0.000049375 0.000091882 7 1 0.000024943 0.000013096 0.000020664 8 1 -0.000014952 -0.000006198 -0.000010266 9 1 0.000014952 0.000006198 0.000010266 10 1 -0.000002328 -0.000016283 -0.000026299 11 1 -0.000024943 -0.000013096 -0.000020664 12 1 0.000002328 0.000016283 0.000026299 13 1 0.000028269 0.000013061 0.000015841 14 1 0.000025517 0.000016041 -0.000007330 15 1 -0.000025517 -0.000016041 0.000007330 16 1 -0.000028269 -0.000013061 -0.000015841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121808 RMS 0.000047733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036809 RMS 0.000017925 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.00800 0.01387 0.01423 0.01612 Eigenvalues --- 0.01720 0.01988 0.02003 0.02160 0.02635 Eigenvalues --- 0.03046 0.03394 0.03517 0.03812 0.06024 Eigenvalues --- 0.08292 0.08749 0.09144 0.10958 0.11841 Eigenvalues --- 0.11865 0.12516 0.14968 0.14984 0.15391 Eigenvalues --- 0.15613 0.18095 0.28613 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34485 Eigenvalues --- 0.34570 0.34597 0.34644 0.37306 0.39075 Eigenvalues --- 0.39075 0.497941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.25281 0.25281 0.22624 0.22624 0.22624 D30 D10 D24 D25 D9 1 0.22624 0.22463 0.22463 0.22463 0.22463 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9717 Tangent TS vect // Eig F Eigenval 1 R1 0.02954 -0.00645 0.00000 0.01387 2 R2 -0.65786 0.63280 0.00000 0.00800 3 R3 0.00178 0.00000 0.00000 0.00457 4 R4 0.00130 0.00000 -0.00003 0.01423 5 R5 -0.02954 0.00645 0.00000 0.01612 6 R6 0.00000 0.00000 0.00007 0.01720 7 R7 0.65786 -0.63280 0.00000 0.01988 8 R8 -0.00178 0.00000 0.00000 0.02003 9 R9 -0.00130 0.00000 0.00000 0.02160 10 R10 -0.02954 0.00645 0.00000 0.02635 11 R11 -0.00130 0.00000 -0.00001 0.03046 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02954 -0.00645 0.00000 0.03517 14 R14 0.00000 0.00000 -0.00008 0.03812 15 R15 0.00130 0.00000 0.00000 0.06024 16 R16 0.00178 0.00000 0.00000 0.08292 17 A1 0.07367 -0.07433 0.00000 0.08749 18 A2 -0.00140 -0.01928 -0.00004 0.09144 19 A3 -0.01411 -0.00117 0.00000 0.10958 20 A4 -0.01433 0.02101 0.00000 0.11841 21 A5 0.00675 0.01802 -0.00001 0.11865 22 A6 -0.01689 0.01973 0.00000 0.12516 23 A7 0.00000 0.00000 0.00000 0.14968 24 A8 0.01052 0.00021 0.00000 0.14984 25 A9 -0.01052 -0.00021 0.00000 0.15391 26 A10 -0.07367 0.07433 0.00007 0.15613 27 A11 0.00140 0.01928 0.00000 0.18095 28 A12 0.01411 0.00117 0.00010 0.28613 29 A13 0.01433 -0.02101 0.00000 0.34437 30 A14 -0.00675 -0.01802 0.00000 0.34437 31 A15 0.01689 -0.01973 0.00000 0.34437 32 A16 -0.07367 0.07433 0.00000 0.34441 33 A17 -0.00675 -0.01802 0.00000 0.34441 34 A18 0.01433 -0.02101 0.00000 0.34441 35 A19 0.01411 0.00117 0.00000 0.34485 36 A20 0.00140 0.01928 -0.00003 0.34570 37 A21 0.01689 -0.01973 0.00000 0.34597 38 A22 0.00000 0.00000 0.00000 0.34644 39 A23 -0.01052 -0.00021 0.00000 0.37306 40 A24 0.01052 0.00021 0.00000 0.39075 41 A25 0.07367 -0.07433 0.00000 0.39075 42 A26 0.00675 0.01802 0.00001 0.49794 43 A27 -0.01433 0.02101 0.000001000.00000 44 A28 -0.01411 -0.00117 0.000001000.00000 45 A29 -0.00140 -0.01928 0.000001000.00000 46 A30 -0.01689 0.01973 0.000001000.00000 47 D1 0.06131 -0.05689 0.000001000.00000 48 D2 0.06340 -0.05685 0.000001000.00000 49 D3 0.05653 -0.03719 0.000001000.00000 50 D4 0.05863 -0.03714 0.000001000.00000 51 D5 -0.00821 -0.03202 0.000001000.00000 52 D6 -0.00612 -0.03198 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03745 -0.00298 0.000001000.00000 55 D9 0.08885 -0.12678 0.000001000.00000 56 D10 -0.08885 0.12678 0.000001000.00000 57 D11 -0.05139 0.12381 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03745 0.00298 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05139 -0.12381 0.000001000.00000 62 D16 0.06131 -0.05689 0.000001000.00000 63 D17 0.05653 -0.03719 0.000001000.00000 64 D18 -0.00821 -0.03202 0.000001000.00000 65 D19 0.06340 -0.05685 0.000001000.00000 66 D20 0.05863 -0.03714 0.000001000.00000 67 D21 -0.00612 -0.03198 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03745 -0.00298 0.000001000.00000 70 D24 0.08885 -0.12678 0.000001000.00000 71 D25 -0.08885 0.12678 0.000001000.00000 72 D26 -0.05139 0.12381 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03745 0.00298 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05139 -0.12381 0.000001000.00000 77 D31 -0.06131 0.05689 0.000001000.00000 78 D32 -0.06340 0.05685 0.000001000.00000 79 D33 0.00821 0.03202 0.000001000.00000 80 D34 0.00612 0.03198 0.000001000.00000 81 D35 -0.05653 0.03719 0.000001000.00000 82 D36 -0.05863 0.03714 0.000001000.00000 83 D37 -0.06131 0.05689 0.000001000.00000 84 D38 0.00821 0.03202 0.000001000.00000 85 D39 -0.05653 0.03719 0.000001000.00000 86 D40 -0.06340 0.05685 0.000001000.00000 87 D41 0.00612 0.03198 0.000001000.00000 88 D42 -0.05863 0.03714 0.000001000.00000 RFO step: Lambda0=1.387284530D-02 Lambda=-5.57065848D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030816 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 8.02D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 -0.00002 0.00000 -0.00019 -0.00019 2.62536 R2 5.94550 -0.00002 0.00000 0.00088 0.00088 5.94638 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R5 2.62555 -0.00002 0.00000 -0.00019 -0.00019 2.62536 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R7 5.94550 -0.00002 0.00000 0.00086 0.00088 5.94638 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R10 2.62555 -0.00002 0.00000 -0.00019 -0.00019 2.62536 R11 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62555 -0.00002 0.00000 -0.00019 -0.00019 2.62536 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R15 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00803 -0.00003 0.00000 -0.00029 -0.00029 1.00773 A2 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A3 2.07429 0.00002 0.00000 0.00052 0.00052 2.07481 A4 2.45502 -0.00002 0.00000 -0.00078 -0.00078 2.45424 A5 1.69425 0.00002 0.00000 0.00018 0.00018 1.69442 A6 1.98639 -0.00001 0.00000 0.00015 0.00015 1.98654 A7 2.10277 0.00004 0.00000 0.00040 0.00040 2.10317 A8 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A9 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A10 1.00803 -0.00003 0.00000 -0.00029 -0.00029 1.00773 A11 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A12 2.07429 0.00002 0.00000 0.00052 0.00052 2.07481 A13 2.45502 -0.00002 0.00000 -0.00078 -0.00078 2.45424 A14 1.69425 0.00002 0.00000 0.00018 0.00018 1.69442 A15 1.98639 -0.00001 0.00000 0.00015 0.00015 1.98654 A16 1.00803 -0.00003 0.00000 -0.00029 -0.00029 1.00773 A17 1.69425 0.00002 0.00000 0.00018 0.00018 1.69442 A18 2.45502 -0.00002 0.00000 -0.00078 -0.00078 2.45424 A19 2.07429 0.00002 0.00000 0.00052 0.00052 2.07481 A20 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A21 1.98639 -0.00001 0.00000 0.00015 0.00015 1.98654 A22 2.10277 0.00004 0.00000 0.00040 0.00040 2.10317 A23 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A24 2.06288 -0.00001 0.00000 -0.00003 -0.00003 2.06285 A25 1.00803 -0.00003 0.00000 -0.00029 -0.00029 1.00773 A26 1.69425 0.00002 0.00000 0.00018 0.00018 1.69442 A27 2.45502 -0.00002 0.00000 -0.00078 -0.00078 2.45424 A28 2.07429 0.00002 0.00000 0.00052 0.00052 2.07481 A29 2.07701 0.00001 0.00000 0.00003 0.00003 2.07704 A30 1.98639 -0.00001 0.00000 0.00015 0.00015 1.98654 D1 0.76258 0.00002 0.00000 0.00064 0.00064 0.76322 D2 -2.02369 0.00001 0.00000 -0.00041 -0.00041 -2.02410 D3 3.10298 -0.00001 0.00000 -0.00035 -0.00035 3.10264 D4 0.31672 -0.00003 0.00000 -0.00140 -0.00140 0.31532 D5 -0.62594 0.00002 0.00000 0.00098 0.00098 -0.62496 D6 2.87098 0.00001 0.00000 -0.00007 -0.00007 2.87091 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05115 -0.00001 0.00000 -0.00057 -0.00057 1.05058 D9 -1.43567 -0.00001 0.00000 0.00008 0.00008 -1.43558 D10 1.43567 0.00001 0.00000 -0.00008 -0.00008 1.43558 D11 -0.65478 -0.00001 0.00000 -0.00065 -0.00065 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05115 0.00001 0.00000 0.00057 0.00057 -1.05058 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65478 0.00001 0.00000 0.00065 0.00065 0.65543 D16 -0.76258 -0.00002 0.00000 -0.00064 -0.00064 -0.76322 D17 -3.10298 0.00001 0.00000 0.00035 0.00035 -3.10264 D18 0.62594 -0.00002 0.00000 -0.00098 -0.00098 0.62496 D19 2.02369 -0.00001 0.00000 0.00041 0.00041 2.02410 D20 -0.31672 0.00003 0.00000 0.00140 0.00140 -0.31532 D21 -2.87098 -0.00001 0.00000 0.00007 0.00007 -2.87091 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05115 0.00001 0.00000 0.00057 0.00057 -1.05058 D24 1.43567 0.00001 0.00000 -0.00009 -0.00008 1.43558 D25 -1.43567 -0.00001 0.00000 0.00009 0.00008 -1.43558 D26 0.65478 0.00001 0.00000 0.00066 0.00065 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05115 -0.00001 0.00000 -0.00057 -0.00057 1.05058 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65478 -0.00001 0.00000 -0.00066 -0.00065 -0.65543 D31 0.76258 0.00002 0.00000 0.00064 0.00064 0.76322 D32 -2.02369 0.00001 0.00000 -0.00041 -0.00041 -2.02410 D33 -0.62594 0.00002 0.00000 0.00098 0.00098 -0.62496 D34 2.87098 0.00001 0.00000 -0.00007 -0.00007 2.87091 D35 3.10298 -0.00001 0.00000 -0.00035 -0.00035 3.10264 D36 0.31672 -0.00003 0.00000 -0.00140 -0.00140 0.31532 D37 -0.76258 -0.00002 0.00000 -0.00064 -0.00064 -0.76322 D38 0.62594 -0.00002 0.00000 -0.00098 -0.00098 0.62496 D39 -3.10298 0.00001 0.00000 0.00035 0.00035 -3.10264 D40 2.02369 -0.00001 0.00000 0.00041 0.00041 2.02410 D41 -2.87098 -0.00001 0.00000 0.00007 0.00007 -2.87091 D42 -0.31672 0.00003 0.00000 0.00140 0.00140 -0.31532 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.785546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1462 6.0198 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1462 1.5482 6.0198 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7557 28.1417 112.6651 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0041 121.871 109.7772 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8483 121.6568 109.7458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6623 145.4524 108.1962 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0731 96.0171 109.6103 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8115 116.4716 106.6567 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4796 125.2988 125.2988 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1942 118.9825 115.7144 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1942 115.7144 118.9825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7557 112.6651 28.1417 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0041 109.7772 121.871 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8483 109.7458 121.6568 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6623 108.1962 145.4524 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0731 109.6103 96.0171 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8115 106.6567 116.4716 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7557 112.6651 28.1417 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0731 109.6103 96.0171 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6623 108.1962 145.4524 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8483 109.7458 121.6568 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0041 109.7772 121.871 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8115 106.6567 116.4716 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4796 125.2988 125.2988 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 115.7144 118.9825 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1942 118.9825 115.7144 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7557 28.1417 112.6651 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0731 96.0171 109.6103 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6623 145.4524 108.1962 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8483 121.6568 109.7458 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0041 121.871 109.7772 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8115 116.4716 106.6567 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.6924 26.2184 118.5943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9487 -152.9943 -60.6412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7879 179.5914 -120.7569 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1467 0.3788 60.0075 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8639 -0.7046 -3.8397 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.495 -179.9173 176.9248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2265 22.8025 57.4898 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2576 -137.8429 -58.4495 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2576 137.8429 58.4495 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5159 -19.3546 -64.0607 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2265 -22.8025 -57.4898 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5159 19.3546 64.0607 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.6924 -118.5943 -26.2184 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7879 120.7569 -179.5914 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8639 3.8397 0.7046 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9487 60.6412 152.9943 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1467 -60.0075 -0.3788 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.495 -176.9248 179.9173 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2265 -57.4898 -22.8025 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2576 58.4495 137.8429 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2576 -58.4495 -137.8429 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5159 64.0607 19.3546 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2265 57.4898 22.8025 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5159 -64.0607 -19.3546 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.6924 118.5943 26.2184 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9487 -60.6412 -152.9943 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8639 -3.8397 -0.7046 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.495 176.9248 -179.9173 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7879 -120.7569 179.5914 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1467 60.0075 0.3788 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.6924 -26.2184 -118.5943 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8639 0.7046 3.8397 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7879 -179.5914 120.7569 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9487 152.9943 60.6412 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.495 179.9173 -176.9248 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1467 -0.3788 -60.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510713 -0.111710 0.424205 2 6 0 -1.118529 0.470795 -0.774650 3 6 0 -0.141366 -0.125959 -1.561676 4 6 0 0.141366 0.125959 1.561676 5 6 0 1.118529 -0.470795 0.774650 6 6 0 1.510713 0.111710 -0.424205 7 1 0 -2.243529 0.389090 1.032442 8 1 0 -1.320068 1.517401 -0.921129 9 1 0 1.320068 -1.517401 0.921129 10 1 0 1.550380 1.183151 -0.491335 11 1 0 2.243529 -0.389090 -1.032442 12 1 0 -1.550380 -1.183151 0.491335 13 1 0 0.169942 0.363976 -2.467669 14 1 0 -0.099911 -1.198244 -1.612192 15 1 0 0.099911 1.198244 1.612192 16 1 0 -0.169942 -0.363976 2.467669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389379 0.000000 3 C 2.412268 1.389379 0.000000 4 C 2.019824 2.676689 3.146224 0.000000 5 C 2.676689 2.879471 2.676689 1.389379 0.000000 6 C 3.146224 2.676689 2.019824 2.412268 1.389379 7 H 1.075999 2.130231 3.378434 2.457041 3.479841 8 H 2.121384 1.075852 2.121384 3.199410 3.574262 9 H 3.199410 3.574262 3.199410 2.121384 1.075852 10 H 3.447487 2.776832 2.391946 2.705149 2.127146 11 H 4.036470 3.479841 2.457041 3.378434 2.130231 12 H 1.074275 2.127146 2.705149 2.391946 2.776832 13 H 3.378434 2.130231 1.075999 4.036470 3.479841 14 H 2.705149 2.127146 1.074275 3.447487 2.776832 15 H 2.391946 2.776832 3.447487 1.074275 2.127146 16 H 2.457041 3.479841 4.036470 1.075999 2.130231 6 7 8 9 10 6 C 0.000000 7 H 4.036470 0.000000 8 H 3.199410 2.437685 0.000000 9 H 2.121384 4.043059 4.424281 0.000000 10 H 1.074275 4.164874 2.921630 3.056318 0.000000 11 H 1.075999 5.000301 4.043059 2.437685 1.801442 12 H 3.447487 1.801442 3.056318 2.921630 4.022405 13 H 2.457041 4.251618 2.437685 4.043059 2.546086 14 H 2.391946 3.756171 3.056318 2.921630 3.106578 15 H 2.705149 2.546086 2.921630 3.056318 2.555174 16 H 3.378434 2.631872 4.043059 2.437685 3.756171 11 12 13 14 15 11 H 0.000000 12 H 4.164874 0.000000 13 H 2.631872 3.756171 0.000000 14 H 2.546086 2.555174 1.801442 0.000000 15 H 3.756171 3.106578 4.164874 4.022405 0.000000 16 H 4.251618 2.546086 5.000301 4.164874 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009912 -1.206134 2 6 0 -0.627632 1.295730 0.000000 3 6 0 0.000000 1.009912 1.206134 4 6 0 0.000000 -1.009912 -1.206134 5 6 0 0.627632 -1.295730 0.000000 6 6 0 0.000000 -1.009912 1.206134 7 1 0 -0.522296 1.207847 -2.125809 8 1 0 -1.696293 1.419913 0.000000 9 1 0 1.696293 -1.419913 0.000000 10 1 0 -1.065077 -1.130627 1.277587 11 1 0 0.522296 -1.207847 2.125809 12 1 0 1.065077 1.130627 -1.277587 13 1 0 -0.522296 1.207847 2.125809 14 1 0 1.065077 1.130627 1.277587 15 1 0 -1.065077 -1.130627 -1.277587 16 1 0 0.522296 -1.207847 -2.125809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910988 4.0341440 2.4718989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03223 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60678 Alpha occ. eigenvalues -- -0.57212 -0.52886 -0.50794 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47902 -0.33730 -0.28098 Alpha virt. eigenvalues -- 0.14395 0.20699 0.28007 0.28802 0.30975 Alpha virt. eigenvalues -- 0.32779 0.33091 0.34117 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41862 0.53014 0.53981 Alpha virt. eigenvalues -- 0.57299 0.57342 0.87998 0.88846 0.89367 Alpha virt. eigenvalues -- 0.93605 0.97955 0.98262 1.06960 1.07128 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12119 1.14714 1.20021 Alpha virt. eigenvalues -- 1.26126 1.28936 1.29568 1.31542 1.33173 Alpha virt. eigenvalues -- 1.34287 1.38375 1.40627 1.41950 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48863 1.61255 1.62691 1.67692 Alpha virt. eigenvalues -- 1.77710 1.95883 2.00052 2.28232 2.30833 Alpha virt. eigenvalues -- 2.75443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373379 0.438405 -0.112910 0.093331 -0.055851 -0.018439 2 C 0.438405 5.303816 0.438405 -0.055851 -0.052612 -0.055851 3 C -0.112910 0.438405 5.373379 -0.018439 -0.055851 0.093331 4 C 0.093331 -0.055851 -0.018439 5.373379 0.438405 -0.112910 5 C -0.055851 -0.052612 -0.055851 0.438405 5.303816 0.438405 6 C -0.018439 -0.055851 0.093331 -0.112910 0.438405 5.373379 7 H 0.387634 -0.044459 0.003387 -0.010556 0.001083 0.000187 8 H -0.042383 0.407674 -0.042383 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042383 0.407674 -0.042383 10 H 0.000461 -0.006397 -0.021041 0.000549 -0.049751 0.397068 11 H 0.000187 0.001083 -0.010556 0.003387 -0.044459 0.387634 12 H 0.397068 -0.049751 0.000549 -0.021041 -0.006397 0.000461 13 H 0.003387 -0.044459 0.387634 0.000187 0.001083 -0.010556 14 H 0.000549 -0.049751 0.397068 0.000461 -0.006397 -0.021041 15 H -0.021041 -0.006397 0.000461 0.397068 -0.049751 0.000549 16 H -0.010556 0.001083 0.000187 0.387634 -0.044459 0.003387 7 8 9 10 11 12 1 C 0.387634 -0.042383 0.000216 0.000461 0.000187 0.397068 2 C -0.044459 0.407674 0.000009 -0.006397 0.001083 -0.049751 3 C 0.003387 -0.042383 0.000216 -0.021041 -0.010556 0.000549 4 C -0.010556 0.000216 -0.042383 0.000549 0.003387 -0.021041 5 C 0.001083 0.000009 0.407674 -0.049751 -0.044459 -0.006397 6 C 0.000187 0.000216 -0.042383 0.397068 0.387634 0.000461 7 H 0.471755 -0.002379 -0.000016 -0.000011 0.000000 -0.024082 8 H -0.002379 0.468788 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468788 0.002276 -0.002379 0.000398 10 H -0.000011 0.000398 0.002276 0.474480 -0.024082 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024082 0.471755 -0.000011 12 H -0.024082 0.002276 0.000398 -0.000005 -0.000011 0.474480 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002276 0.000398 0.000961 -0.000563 0.001859 15 H -0.000563 0.000398 0.002276 0.001859 -0.000042 0.000961 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000549 -0.021041 -0.010556 2 C -0.044459 -0.049751 -0.006397 0.001083 3 C 0.387634 0.397068 0.000461 0.000187 4 C 0.000187 0.000461 0.397068 0.387634 5 C 0.001083 -0.006397 -0.049751 -0.044459 6 C -0.010556 -0.021041 0.000549 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002379 10 H -0.000563 0.000961 0.001859 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000961 -0.000563 13 H 0.471755 -0.024082 -0.000011 0.000000 14 H -0.024082 0.474480 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474480 -0.024082 16 H 0.000000 -0.000011 -0.024082 0.471755 Mulliken charges: 1 1 C -0.433435 2 C -0.224947 3 C -0.433435 4 C -0.433435 5 C -0.224947 6 C -0.433435 7 H 0.218417 8 H 0.207301 9 H 0.207301 10 H 0.223841 11 H 0.218417 12 H 0.223841 13 H 0.218417 14 H 0.223841 15 H 0.223841 16 H 0.218417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008823 2 C -0.017646 3 C 0.008823 4 C 0.008823 5 C -0.017646 6 C 0.008823 Electronic spatial extent (au): = 569.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3676 YY= -44.8845 ZZ= -35.6441 XY= 0.0793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5978 YY= -5.9191 ZZ= 3.3213 XY= 0.0793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7335 YYYY= -393.3459 ZZZZ= -308.1962 XXXY= 29.5336 XXXZ= 0.0000 YYYX= 34.8478 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9728 XXZZ= -69.6112 YYZZ= -110.6789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9775 N-N= 2.317650202294D+02 E-N=-1.001870253612D+03 KE= 2.312262621776D+02 Symmetry AG KE= 7.470573859615D+01 Symmetry BG KE= 3.950839715532D+01 Symmetry AU KE= 4.131949988095D+01 Symmetry BU KE= 7.569262654518D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|PTF11|11-Feb-2014|0 ||# opt=qst2 freq hf/3-21g geom=connectivity||ptfantihexopt||0,1|C,-1. 5107127937,-0.1117099492,0.4242047939|C,-1.1185289122,0.4707950434,-0. 7746501645|C,-0.1413655396,-0.125959082,-1.5616760419|C,0.14136554,0.1 259590819,1.5616760417|C,1.1185289126,-0.4707950435,0.7746501643|C,1.5 107127941,0.1117099492,-0.4242047941|H,-2.2435294573,0.3890900683,1.03 24417318|H,-1.3200681634,1.5174008952,-0.9211294701|H,1.3200681638,-1. 5174008953,0.9211294699|H,1.5503802673,1.183150933,-0.4913347327|H,2.2 435294578,-0.3890900684,-1.032441732|H,-1.5503802669,-1.1831509331,0.4 913347325|H,0.1699424577,0.3639759991,-2.4676694413|H,-0.099911185,-1. 1982442021,-1.6121921442|H,0.0999111854,1.198244202,1.6121921441|H,-0. 1699424573,-0.3639759992,2.4676694411||Version=EM64W-G09RevD.01|State= 1-AG|HF=-231.6193222|RMSD=3.752e-009|RMSF=4.773e-005|Dipole=0.,0.,0.|Q uadrupole=-2.140547,1.8575119,0.2830351,-0.5639915,-3.1746578,-0.38450 55|PG=C02H [SGH(C2H2),X(C4H8)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:58:13 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" ------------- ptfantihexopt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5107127937,-0.1117099492,0.4242047939 C,0,-1.1185289122,0.4707950434,-0.7746501645 C,0,-0.1413655396,-0.125959082,-1.5616760419 C,0,0.14136554,0.1259590819,1.5616760417 C,0,1.1185289126,-0.4707950435,0.7746501643 C,0,1.5107127941,0.1117099492,-0.4242047941 H,0,-2.2435294573,0.3890900683,1.0324417318 H,0,-1.3200681634,1.5174008952,-0.9211294701 H,0,1.3200681638,-1.5174008953,0.9211294699 H,0,1.5503802673,1.183150933,-0.4913347327 H,0,2.2435294578,-0.3890900684,-1.032441732 H,0,-1.5503802669,-1.1831509331,0.4913347325 H,0,0.1699424577,0.3639759991,-2.4676694413 H,0,-0.099911185,-1.1982442021,-1.6121921442 H,0,0.0999111854,1.198244202,1.6121921441 H,0,-0.1699424573,-0.3639759992,2.4676694411 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1462 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1462 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7557 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0041 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8483 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6623 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0731 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8115 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4796 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1942 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1942 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7557 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0041 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8483 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6623 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0731 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8115 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7557 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0731 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6623 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8483 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0041 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8115 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4796 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1942 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1942 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7557 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0731 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6623 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8483 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0041 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8115 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.6924 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9487 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7879 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1467 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8639 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.495 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2265 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2576 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2576 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5159 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2265 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5159 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.6924 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7879 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8639 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9487 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1467 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.495 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2265 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2576 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2576 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5159 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2265 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5159 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.6924 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9487 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8639 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.495 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7879 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.1467 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.6924 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8639 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7879 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9487 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.495 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1467 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 -1.510713 -0.111710 0.424205 2 6 0 -1.118529 0.470795 -0.774650 3 6 0 -0.141366 -0.125959 -1.561676 4 6 0 0.141366 0.125959 1.561676 5 6 0 1.118529 -0.470795 0.774650 6 6 0 1.510713 0.111710 -0.424205 7 1 0 -2.243529 0.389090 1.032442 8 1 0 -1.320068 1.517401 -0.921129 9 1 0 1.320068 -1.517401 0.921129 10 1 0 1.550380 1.183151 -0.491335 11 1 0 2.243529 -0.389090 -1.032442 12 1 0 -1.550380 -1.183151 0.491335 13 1 0 0.169942 0.363976 -2.467669 14 1 0 -0.099911 -1.198244 -1.612192 15 1 0 0.099911 1.198244 1.612192 16 1 0 -0.169942 -0.363976 2.467669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389379 0.000000 3 C 2.412268 1.389379 0.000000 4 C 2.019824 2.676689 3.146224 0.000000 5 C 2.676689 2.879471 2.676689 1.389379 0.000000 6 C 3.146224 2.676689 2.019824 2.412268 1.389379 7 H 1.075999 2.130231 3.378434 2.457041 3.479841 8 H 2.121384 1.075852 2.121384 3.199410 3.574262 9 H 3.199410 3.574262 3.199410 2.121384 1.075852 10 H 3.447487 2.776832 2.391946 2.705149 2.127146 11 H 4.036470 3.479841 2.457041 3.378434 2.130231 12 H 1.074275 2.127146 2.705149 2.391946 2.776832 13 H 3.378434 2.130231 1.075999 4.036470 3.479841 14 H 2.705149 2.127146 1.074275 3.447487 2.776832 15 H 2.391946 2.776832 3.447487 1.074275 2.127146 16 H 2.457041 3.479841 4.036470 1.075999 2.130231 6 7 8 9 10 6 C 0.000000 7 H 4.036470 0.000000 8 H 3.199410 2.437685 0.000000 9 H 2.121384 4.043059 4.424281 0.000000 10 H 1.074275 4.164874 2.921630 3.056318 0.000000 11 H 1.075999 5.000301 4.043059 2.437685 1.801442 12 H 3.447487 1.801442 3.056318 2.921630 4.022405 13 H 2.457041 4.251618 2.437685 4.043059 2.546086 14 H 2.391946 3.756171 3.056318 2.921630 3.106578 15 H 2.705149 2.546086 2.921630 3.056318 2.555174 16 H 3.378434 2.631872 4.043059 2.437685 3.756171 11 12 13 14 15 11 H 0.000000 12 H 4.164874 0.000000 13 H 2.631872 3.756171 0.000000 14 H 2.546086 2.555174 1.801442 0.000000 15 H 3.756171 3.106578 4.164874 4.022405 0.000000 16 H 4.251618 2.546086 5.000301 4.164874 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009912 -1.206134 2 6 0 -0.627632 1.295730 0.000000 3 6 0 0.000000 1.009912 1.206134 4 6 0 0.000000 -1.009912 -1.206134 5 6 0 0.627632 -1.295730 0.000000 6 6 0 0.000000 -1.009912 1.206134 7 1 0 -0.522296 1.207847 -2.125809 8 1 0 -1.696293 1.419913 0.000000 9 1 0 1.696293 -1.419913 0.000000 10 1 0 -1.065077 -1.130627 1.277587 11 1 0 0.522296 -1.207847 2.125809 12 1 0 1.065077 1.130627 -1.277587 13 1 0 -0.522296 1.207847 2.125809 14 1 0 1.065077 1.130627 1.277587 15 1 0 -1.065077 -1.130627 -1.277587 16 1 0 0.522296 -1.207847 -2.125809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910988 4.0341440 2.4718989 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7650202294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322231 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.49D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.02D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.80D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.91D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.96D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.02D-03 2.66D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.80D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.21D-06 3.63D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.09D-08 4.55D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.20D-10 3.47D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.75D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.28D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03223 -0.95525 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63080 -0.60678 Alpha occ. eigenvalues -- -0.57212 -0.52886 -0.50794 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47902 -0.33730 -0.28098 Alpha virt. eigenvalues -- 0.14395 0.20699 0.28007 0.28802 0.30975 Alpha virt. eigenvalues -- 0.32779 0.33091 0.34117 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41862 0.53014 0.53981 Alpha virt. eigenvalues -- 0.57299 0.57342 0.87998 0.88846 0.89367 Alpha virt. eigenvalues -- 0.93605 0.97955 0.98262 1.06960 1.07128 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12119 1.14714 1.20021 Alpha virt. eigenvalues -- 1.26126 1.28936 1.29568 1.31542 1.33173 Alpha virt. eigenvalues -- 1.34287 1.38375 1.40627 1.41950 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48863 1.61255 1.62691 1.67692 Alpha virt. eigenvalues -- 1.77710 1.95883 2.00052 2.28232 2.30833 Alpha virt. eigenvalues -- 2.75443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373379 0.438405 -0.112910 0.093331 -0.055851 -0.018439 2 C 0.438405 5.303816 0.438405 -0.055851 -0.052612 -0.055851 3 C -0.112910 0.438405 5.373379 -0.018439 -0.055851 0.093331 4 C 0.093331 -0.055851 -0.018439 5.373379 0.438405 -0.112910 5 C -0.055851 -0.052612 -0.055851 0.438405 5.303816 0.438405 6 C -0.018439 -0.055851 0.093331 -0.112910 0.438405 5.373379 7 H 0.387634 -0.044459 0.003387 -0.010556 0.001083 0.000187 8 H -0.042383 0.407674 -0.042383 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042383 0.407674 -0.042383 10 H 0.000461 -0.006397 -0.021041 0.000549 -0.049751 0.397068 11 H 0.000187 0.001083 -0.010556 0.003387 -0.044459 0.387634 12 H 0.397068 -0.049751 0.000549 -0.021041 -0.006397 0.000461 13 H 0.003387 -0.044459 0.387634 0.000187 0.001083 -0.010556 14 H 0.000549 -0.049751 0.397068 0.000461 -0.006397 -0.021041 15 H -0.021041 -0.006397 0.000461 0.397068 -0.049751 0.000549 16 H -0.010556 0.001083 0.000187 0.387634 -0.044459 0.003387 7 8 9 10 11 12 1 C 0.387634 -0.042383 0.000216 0.000461 0.000187 0.397068 2 C -0.044459 0.407674 0.000009 -0.006397 0.001083 -0.049751 3 C 0.003387 -0.042383 0.000216 -0.021041 -0.010556 0.000549 4 C -0.010556 0.000216 -0.042383 0.000549 0.003387 -0.021041 5 C 0.001083 0.000009 0.407674 -0.049751 -0.044459 -0.006397 6 C 0.000187 0.000216 -0.042383 0.397068 0.387634 0.000461 7 H 0.471755 -0.002379 -0.000016 -0.000011 0.000000 -0.024082 8 H -0.002379 0.468788 0.000004 0.000398 -0.000016 0.002276 9 H -0.000016 0.000004 0.468788 0.002276 -0.002379 0.000398 10 H -0.000011 0.000398 0.002276 0.474480 -0.024082 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024082 0.471755 -0.000011 12 H -0.024082 0.002276 0.000398 -0.000005 -0.000011 0.474480 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002276 0.000398 0.000961 -0.000563 0.001859 15 H -0.000563 0.000398 0.002276 0.001859 -0.000042 0.000961 16 H -0.000292 -0.000016 -0.002379 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003387 0.000549 -0.021041 -0.010556 2 C -0.044459 -0.049751 -0.006397 0.001083 3 C 0.387634 0.397068 0.000461 0.000187 4 C 0.000187 0.000461 0.397068 0.387634 5 C 0.001083 -0.006397 -0.049751 -0.044459 6 C -0.010556 -0.021041 0.000549 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002276 0.000398 -0.000016 9 H -0.000016 0.000398 0.002276 -0.002379 10 H -0.000563 0.000961 0.001859 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000961 -0.000563 13 H 0.471755 -0.024082 -0.000011 0.000000 14 H -0.024082 0.474480 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474480 -0.024082 16 H 0.000000 -0.000011 -0.024082 0.471755 Mulliken charges: 1 1 C -0.433435 2 C -0.224947 3 C -0.433435 4 C -0.433435 5 C -0.224947 6 C -0.433435 7 H 0.218417 8 H 0.207301 9 H 0.207301 10 H 0.223841 11 H 0.218417 12 H 0.223841 13 H 0.218417 14 H 0.223841 15 H 0.223841 16 H 0.218417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008823 2 C -0.017646 3 C 0.008823 4 C 0.008823 5 C -0.017646 6 C 0.008823 APT charges: 1 1 C 0.084325 2 C -0.212731 3 C 0.084325 4 C 0.084325 5 C -0.212731 6 C 0.084325 7 H 0.018065 8 H 0.027504 9 H 0.027504 10 H -0.009778 11 H 0.018065 12 H -0.009778 13 H 0.018065 14 H -0.009778 15 H -0.009778 16 H 0.018065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092613 2 C -0.185226 3 C 0.092613 4 C 0.092613 5 C -0.185226 6 C 0.092613 Electronic spatial extent (au): = 569.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3676 YY= -44.8845 ZZ= -35.6441 XY= 0.0793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5978 YY= -5.9191 ZZ= 3.3213 XY= 0.0793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7335 YYYY= -393.3459 ZZZZ= -308.1962 XXXY= 29.5336 XXXZ= 0.0000 YYYX= 34.8478 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9728 XXZZ= -69.6112 YYZZ= -110.6789 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9775 N-N= 2.317650202294D+02 E-N=-1.001870253592D+03 KE= 2.312262621740D+02 Symmetry AG KE= 7.470573859017D+01 Symmetry BG KE= 3.950839715799D+01 Symmetry AU KE= 4.131949988041D+01 Symmetry BU KE= 7.569262654541D+01 Exact polarizability: 53.555 -8.616 60.389 0.000 0.000 70.923 Approx polarizability: 50.689 -10.891 59.098 0.000 0.000 69.168 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0098 -0.0020 -0.0011 0.0007 3.0643 5.0143 Low frequencies --- 5.1439 209.6603 396.1197 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0221724 7.4997999 2.5607269 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000081 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 AU AU AG Frequencies -- -818.0098 209.6603 396.1197 Red. masses -- 9.8868 2.2185 6.7612 Frc consts -- 3.8978 0.0575 0.6251 IR Inten -- 5.9280 1.5729 0.0000 Raman Activ -- 0.0000 0.0000 16.7824 Depolar (P) -- 0.0000 0.0000 0.3872 Depolar (U) -- 0.0000 0.0000 0.5582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 0.07 0.16 0.00 0.03 -0.04 0.33 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.04 0.19 0.00 3 6 0.05 -0.43 0.07 -0.16 0.00 0.03 -0.04 0.33 0.00 4 6 0.05 -0.43 0.07 -0.16 0.00 0.03 0.04 -0.33 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.04 -0.19 0.00 6 6 -0.05 0.43 0.07 0.16 0.00 0.03 0.04 -0.33 0.00 7 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 -0.05 0.24 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 -0.21 -0.03 0.26 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.21 0.03 -0.26 0.00 10 1 0.00 -0.21 0.05 0.18 -0.12 0.20 0.03 -0.15 -0.02 11 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 0.05 -0.24 0.01 12 1 0.00 -0.21 0.05 0.18 -0.12 0.20 -0.03 0.15 0.02 13 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 -0.05 0.24 0.01 14 1 0.00 0.21 0.05 -0.18 0.12 0.20 -0.03 0.15 -0.02 15 1 0.00 0.21 0.05 -0.18 0.12 0.20 0.03 -0.15 0.02 16 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 0.05 -0.24 -0.01 4 5 6 BG BU AG Frequencies -- 419.3117 422.1271 497.1510 Red. masses -- 4.3756 1.9983 1.8038 Frc consts -- 0.4533 0.2098 0.2627 IR Inten -- 0.0000 6.3473 0.0000 Raman Activ -- 17.1811 0.0000 3.8740 Depolar (P) -- 0.7500 0.7500 0.5411 Depolar (U) -- 0.8571 0.8571 0.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 2 6 0.00 0.00 0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 3 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 4 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 5 6 0.00 0.00 -0.12 0.11 0.12 0.00 0.11 0.03 0.00 6 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 7 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 0.29 0.02 -0.04 8 1 0.00 0.00 0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 9 1 0.00 0.00 -0.11 0.15 0.42 0.00 0.12 0.13 0.00 10 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 11 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.04 12 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 13 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 0.29 0.02 0.04 14 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 15 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 16 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.04 7 8 9 BU AG BU Frequencies -- 528.2658 574.9616 876.1732 Red. masses -- 1.5772 2.6388 1.6036 Frc consts -- 0.2593 0.5140 0.7253 IR Inten -- 1.2950 0.0000 172.5411 Raman Activ -- 0.0000 36.3084 0.0000 Depolar (P) -- 0.0000 0.7496 0.7500 Depolar (U) -- 0.0000 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 0.02 -0.04 0.02 2 6 -0.07 0.08 0.00 -0.07 0.21 0.00 -0.02 0.15 0.00 3 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 0.02 -0.04 -0.02 4 6 0.01 -0.05 -0.07 0.07 0.08 0.05 0.02 -0.04 -0.02 5 6 -0.07 0.08 0.00 0.07 -0.21 0.00 -0.02 0.15 0.00 6 6 0.01 -0.05 0.07 0.07 0.08 -0.05 0.02 -0.04 0.02 7 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 -0.02 -0.38 -0.03 8 1 -0.03 0.37 0.00 -0.02 0.59 0.00 -0.09 -0.36 0.00 9 1 -0.03 0.37 0.00 0.02 -0.59 0.00 -0.09 -0.36 0.00 10 1 0.04 -0.18 0.27 0.06 0.13 -0.11 -0.01 0.14 -0.03 11 1 0.23 0.06 -0.03 -0.03 0.05 0.01 -0.02 -0.38 -0.03 12 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 -0.01 0.14 -0.03 13 1 0.23 0.06 0.03 0.03 -0.05 0.01 -0.02 -0.38 0.03 14 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 -0.01 0.14 0.03 15 1 0.04 -0.18 -0.27 0.06 0.13 0.11 -0.01 0.14 0.03 16 1 0.23 0.06 0.03 -0.03 0.05 -0.01 -0.02 -0.38 0.03 10 11 12 AG AU BG Frequencies -- 876.6973 905.3021 909.6990 Red. masses -- 1.3911 1.1819 1.1450 Frc consts -- 0.6299 0.5707 0.5583 IR Inten -- 0.0000 30.3332 0.0000 Raman Activ -- 9.7478 0.0000 0.7452 Depolar (P) -- 0.7212 0.7493 0.7500 Depolar (U) -- 0.8380 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.01 0.03 -0.04 -0.05 0.01 -0.03 2 6 0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 3 6 0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.05 -0.01 -0.03 4 6 -0.02 0.00 0.04 -0.01 -0.03 -0.04 -0.05 0.01 0.03 5 6 -0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 6 6 -0.02 0.00 -0.04 0.01 0.03 -0.04 0.05 -0.01 0.03 7 1 -0.07 -0.34 0.02 0.05 0.45 0.02 0.19 0.26 -0.11 8 1 -0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 9 1 0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 11 1 0.07 0.34 -0.02 0.05 0.45 0.02 -0.19 -0.26 0.11 12 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 13 1 -0.07 -0.34 -0.02 -0.05 -0.45 0.02 -0.19 -0.26 -0.11 14 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 0.07 0.34 0.02 -0.05 -0.45 0.02 0.19 0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.2314 1086.9395 1097.0172 Red. masses -- 1.2975 1.9486 1.2734 Frc consts -- 0.7942 1.3564 0.9029 IR Inten -- 3.4450 0.0000 38.2831 Raman Activ -- 0.0000 36.7523 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2272 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.01 0.01 0.03 0.12 0.02 0.00 0.06 2 6 0.00 0.00 -0.02 0.03 -0.10 0.00 -0.02 -0.05 0.00 3 6 0.08 0.02 -0.01 0.01 0.03 -0.12 0.02 0.00 -0.06 4 6 0.08 0.02 -0.01 -0.01 -0.03 0.12 0.02 0.00 -0.06 5 6 0.00 0.00 -0.02 -0.03 0.10 0.00 -0.02 -0.05 0.00 6 6 -0.08 -0.02 -0.01 -0.01 -0.03 -0.12 0.02 0.00 0.06 7 1 0.21 0.07 -0.15 -0.24 -0.21 0.22 -0.17 -0.16 0.14 8 1 0.00 0.00 0.20 0.10 0.37 0.00 0.04 0.45 0.00 9 1 0.00 0.00 0.20 -0.10 -0.37 0.00 0.04 0.45 0.00 10 1 -0.03 -0.25 0.29 0.01 0.03 0.09 -0.01 0.25 -0.08 11 1 0.21 0.07 -0.15 0.24 0.21 -0.22 -0.17 -0.16 0.14 12 1 -0.03 -0.25 0.29 -0.01 -0.03 -0.09 -0.01 0.25 -0.08 13 1 -0.21 -0.07 -0.15 -0.24 -0.21 -0.22 -0.17 -0.16 -0.14 14 1 0.03 0.25 0.29 -0.01 -0.03 0.09 -0.01 0.25 0.08 15 1 0.03 0.25 0.29 0.01 0.03 -0.09 -0.01 0.25 0.08 16 1 -0.21 -0.07 -0.15 0.24 0.21 0.22 -0.17 -0.16 -0.14 16 17 18 BG BU AU Frequencies -- 1107.5946 1135.2722 1137.6705 Red. masses -- 1.0522 1.7034 1.0262 Frc consts -- 0.7605 1.2935 0.7826 IR Inten -- 0.0000 4.3331 2.7799 Raman Activ -- 3.5761 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.1021 Depolar (U) -- 0.8571 0.0000 0.1854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 4 6 -0.03 0.00 0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 7 1 0.16 -0.22 -0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 8 1 0.00 0.00 0.26 -0.03 0.32 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 -0.03 0.32 0.00 0.00 0.00 0.16 10 1 0.03 -0.22 -0.25 0.03 0.05 0.02 -0.02 0.36 0.18 11 1 -0.16 0.22 0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 12 1 -0.03 0.22 0.25 0.03 0.05 0.02 -0.02 0.36 0.18 13 1 -0.16 0.22 -0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 14 1 0.03 -0.22 0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 15 1 -0.03 0.22 -0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 16 1 0.16 -0.22 0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 19 20 21 AG AG BG Frequencies -- 1165.0638 1222.2147 1247.6693 Red. masses -- 1.2574 1.1711 1.2330 Frc consts -- 1.0056 1.0307 1.1309 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0465 12.7763 7.7001 Depolar (P) -- 0.6671 0.0877 0.7500 Depolar (U) -- 0.8003 0.1612 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 -0.04 0.02 0.03 0.00 0.07 0.01 2 6 -0.03 -0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.03 0.06 -0.04 0.02 -0.03 0.00 -0.07 0.01 4 6 -0.01 -0.03 -0.06 0.04 -0.02 0.03 0.00 0.07 -0.01 5 6 0.03 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 6 6 -0.01 -0.03 0.06 0.04 -0.02 -0.03 0.00 -0.07 -0.01 7 1 0.10 -0.39 -0.20 -0.02 0.03 0.02 0.00 -0.36 -0.06 8 1 -0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 10 1 -0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 0.33 0.05 11 1 -0.10 0.39 0.20 0.02 -0.03 -0.02 0.00 0.36 0.06 12 1 0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 -0.33 -0.05 13 1 0.10 -0.39 0.20 -0.02 0.03 -0.02 0.00 0.36 -0.06 14 1 0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 0.33 -0.05 15 1 -0.03 0.16 -0.01 0.00 0.45 0.03 0.04 -0.33 0.05 16 1 -0.10 0.39 -0.20 0.02 -0.03 0.02 0.00 -0.36 0.06 22 23 24 BU AU AG Frequencies -- 1267.4661 1367.6691 1391.5875 Red. masses -- 1.3420 1.4595 1.8707 Frc consts -- 1.2702 1.6085 2.1344 IR Inten -- 6.1726 2.9589 0.0000 Raman Activ -- 0.0000 0.0000 23.9328 Depolar (P) -- 0.0000 0.2920 0.2118 Depolar (U) -- 0.0000 0.4520 0.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 3 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 4 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 -0.08 0.00 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 6 6 0.01 0.07 0.04 0.05 0.02 -0.05 -0.08 0.00 0.01 7 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 8 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 0.17 0.03 0.00 10 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 -0.08 0.18 0.39 11 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 12 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 0.08 -0.18 -0.39 13 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 14 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 0.08 -0.18 0.39 15 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 -0.08 0.18 -0.39 16 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.6718 1414.4547 1575.0728 Red. masses -- 1.3664 1.9616 1.4011 Frc consts -- 1.6043 2.3122 2.0479 IR Inten -- 0.0000 1.1655 4.9035 Raman Activ -- 26.0970 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7301 Depolar (U) -- 0.8571 0.0000 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 3 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 4 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 5 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 6 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.23 -0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 0.02 0.00 0.00 0.00 -0.50 10 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 11 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.23 -0.06 -0.19 12 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 13 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.23 0.06 -0.19 14 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 15 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 16 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.23 0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1605.9062 1677.6364 1679.4396 Red. masses -- 1.2448 1.4310 1.2228 Frc consts -- 1.8914 2.3729 2.0320 IR Inten -- 0.0000 0.1999 11.5752 Raman Activ -- 18.2808 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 3 6 -0.02 -0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 4 6 0.02 0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 -0.01 0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 0.08 -0.26 -0.06 0.09 -0.34 0.06 -0.06 0.33 11 1 0.30 0.01 -0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 12 1 0.04 -0.08 0.26 -0.06 0.09 -0.34 0.06 -0.06 0.33 13 1 0.30 0.01 0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 14 1 -0.04 0.08 0.26 0.06 -0.09 -0.34 0.06 -0.06 -0.33 15 1 0.04 -0.08 -0.26 0.06 -0.09 -0.34 0.06 -0.06 -0.33 16 1 -0.30 -0.01 -0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.6665 1731.6816 3299.0789 Red. masses -- 1.2182 2.5109 1.0603 Frc consts -- 2.0273 4.4362 6.7996 IR Inten -- 0.0000 0.0000 19.1321 Raman Activ -- 18.7576 3.2780 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.04 0.01 0.11 0.01 0.01 -0.03 2 6 0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 -0.04 0.00 -0.06 0.04 -0.01 0.11 0.01 0.01 0.03 4 6 0.04 0.00 0.06 -0.04 0.01 -0.11 0.01 0.01 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 0.01 0.01 -0.03 7 1 0.33 0.03 -0.15 0.22 0.03 -0.02 0.19 -0.06 0.32 8 1 0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 0.04 0.00 9 1 -0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 0.04 0.00 10 1 0.06 -0.06 0.32 0.07 -0.02 0.32 -0.26 -0.02 0.01 11 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 0.19 -0.06 0.32 12 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 -0.26 -0.02 0.01 13 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 0.19 -0.06 -0.32 14 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 -0.26 -0.02 -0.01 15 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 -0.26 -0.02 -0.01 16 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 0.19 -0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.5042 3303.9012 3305.8578 Red. masses -- 1.0588 1.0632 1.0571 Frc consts -- 6.7917 6.8381 6.8065 IR Inten -- 0.0000 0.0000 42.1128 Raman Activ -- 48.6550 150.1652 0.0000 Depolar (P) -- 0.7500 0.2642 0.1507 Depolar (U) -- 0.8571 0.4180 0.2619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 4 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.03 7 1 -0.19 0.06 -0.32 0.17 -0.06 0.29 0.18 -0.06 0.31 8 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 10 1 -0.32 -0.03 0.01 0.23 0.02 -0.01 -0.34 -0.03 0.02 11 1 0.19 -0.06 0.32 -0.17 0.06 -0.29 0.18 -0.06 0.31 12 1 0.32 0.03 -0.01 -0.23 -0.02 0.01 -0.34 -0.03 0.02 13 1 0.19 -0.06 -0.32 0.17 -0.06 -0.29 -0.18 0.06 0.31 14 1 -0.32 -0.03 -0.01 -0.23 -0.02 -0.01 0.34 0.03 0.02 15 1 0.32 0.03 0.01 0.23 0.02 0.01 0.34 0.03 0.02 16 1 -0.19 0.06 0.32 -0.17 0.06 0.29 -0.18 0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.8088 3319.3546 3372.2532 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0509 7.0355 7.4682 IR Inten -- 26.4789 0.0000 6.3248 Raman Activ -- 0.0000 318.8318 0.0000 Depolar (P) -- 0.7500 0.1429 0.7485 Depolar (U) -- 0.8571 0.2501 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 -0.01 0.07 0.07 -0.02 0.12 0.16 -0.06 0.29 8 1 0.62 -0.08 0.00 0.56 -0.07 0.00 0.00 0.00 0.00 9 1 0.62 -0.08 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 10 1 -0.22 -0.02 0.01 0.26 0.02 -0.01 0.36 0.04 -0.03 11 1 0.04 -0.01 0.07 -0.07 0.02 -0.12 0.16 -0.06 0.29 12 1 -0.22 -0.02 0.01 -0.26 -0.02 0.01 0.36 0.04 -0.03 13 1 0.04 -0.01 -0.07 0.07 -0.02 -0.12 -0.16 0.06 0.29 14 1 -0.22 -0.02 -0.01 -0.26 -0.02 -0.01 -0.36 -0.04 -0.03 15 1 -0.22 -0.02 -0.01 0.26 0.02 0.01 -0.36 -0.04 -0.03 16 1 0.04 -0.01 -0.07 -0.07 0.02 0.12 -0.16 0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.9048 3378.2306 3382.7673 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4929 7.4878 7.4985 IR Inten -- 0.0000 0.0000 43.3198 Raman Activ -- 125.2010 93.2831 0.0000 Depolar (P) -- 0.6412 0.7500 0.7500 Depolar (U) -- 0.7814 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 0.06 -0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 8 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 9 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 10 1 0.35 0.03 -0.03 0.37 0.04 -0.03 -0.36 -0.04 0.03 11 1 0.16 -0.06 0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 12 1 -0.35 -0.03 0.03 -0.37 -0.04 0.03 -0.36 -0.04 0.03 13 1 -0.16 0.06 0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 14 1 -0.35 -0.03 -0.03 0.37 0.04 0.03 -0.36 -0.04 -0.03 15 1 0.35 0.03 0.03 -0.37 -0.04 -0.03 -0.36 -0.04 -0.03 16 1 0.16 -0.06 -0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.09570 447.36658 730.10317 X -0.24086 0.00000 0.97056 Y 0.97056 0.00000 0.24086 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22034 0.19361 0.11863 Rotational constants (GHZ): 4.59110 4.03414 2.47190 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.5 (Joules/Mol) 95.77138 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.65 569.93 603.30 607.35 715.29 (Kelvin) 760.06 827.24 1260.62 1261.37 1302.53 1308.85 1466.44 1563.86 1578.36 1593.58 1633.40 1636.85 1676.26 1758.49 1795.12 1823.60 1967.77 2002.18 2031.08 2035.08 2266.18 2310.54 2413.74 2416.34 2418.10 2491.50 4746.63 4747.24 4753.57 4756.39 4772.14 4775.80 4851.91 4860.05 4860.51 4867.04 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.846 71.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.356 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406935D-57 -57.390475 -132.146453 Total V=0 0.646176D+13 12.810351 29.496922 Vib (Bot) 0.217089D-69 -69.663362 -160.405819 Vib (Bot) 1 0.947453D+00 -0.023442 -0.053978 Vib (Bot) 2 0.451230D+00 -0.345602 -0.795778 Vib (Bot) 3 0.418976D+00 -0.377810 -0.869941 Vib (Bot) 4 0.415286D+00 -0.381652 -0.878787 Vib (Bot) 5 0.331425D+00 -0.479615 -1.104354 Vib (Bot) 6 0.303232D+00 -0.518225 -1.193257 Vib (Bot) 7 0.266366D+00 -0.574521 -1.322883 Vib (V=0) 0.344718D+01 0.537464 1.237556 Vib (V=0) 1 0.157129D+01 0.196257 0.451899 Vib (V=0) 2 0.117350D+01 0.069485 0.159995 Vib (V=0) 3 0.115234D+01 0.061579 0.141791 Vib (V=0) 4 0.114997D+01 0.060687 0.139737 Vib (V=0) 5 0.109987D+01 0.041341 0.095191 Vib (V=0) 6 0.108476D+01 0.035336 0.081363 Vib (V=0) 7 0.106653D+01 0.027971 0.064406 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641342D+05 4.807089 11.068733 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055987 -0.000049375 -0.000091883 2 6 0.000121809 -0.000004712 0.000084026 3 6 -0.000106113 -0.000048853 -0.000019187 4 6 0.000106113 0.000048853 0.000019187 5 6 -0.000121809 0.000004712 -0.000084026 6 6 0.000055987 0.000049375 0.000091883 7 1 0.000024943 0.000013096 0.000020664 8 1 -0.000014952 -0.000006199 -0.000010265 9 1 0.000014952 0.000006199 0.000010265 10 1 -0.000002328 -0.000016283 -0.000026300 11 1 -0.000024943 -0.000013096 -0.000020664 12 1 0.000002328 0.000016283 0.000026300 13 1 0.000028269 0.000013062 0.000015840 14 1 0.000025518 0.000016041 -0.000007331 15 1 -0.000025518 -0.000016041 0.000007331 16 1 -0.000028269 -0.000013062 -0.000015840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121809 RMS 0.000047733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036809 RMS 0.000017925 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 --- -0.27716 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02689 0.02833 0.02950 Eigenvalues --- 0.03103 0.03645 0.03928 0.04884 0.05163 Eigenvalues --- 0.05731 0.07223 0.07921 0.08188 0.08293 Eigenvalues --- 0.08516 0.08847 0.09577 0.14234 0.14936 Eigenvalues --- 0.15561 0.16625 0.29224 0.38965 0.39050 Eigenvalues --- 0.39054 0.39119 0.39255 0.39439 0.39639 Eigenvalues --- 0.39753 0.39755 0.39913 0.46486 0.47669 Eigenvalues --- 0.53264 0.59812 Eigenvectors required to have negative eigenvalues: A25 A10 A1 A16 R5 1 -0.25432 -0.25432 0.25432 0.25432 -0.24281 R13 R1 R10 A11 A29 1 -0.24281 0.24281 0.24281 0.15556 0.15556 Angle between quadratic step and forces= 47.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026493 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62555 -0.00002 0.00000 -0.00021 -0.00021 2.62534 R2 5.94550 -0.00002 0.00000 0.00084 0.00084 5.94634 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R5 2.62555 -0.00002 0.00000 -0.00021 -0.00021 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94550 -0.00002 0.00000 0.00084 0.00084 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R10 2.62555 -0.00002 0.00000 -0.00021 -0.00021 2.62534 R11 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R12 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R13 2.62555 -0.00002 0.00000 -0.00021 -0.00021 2.62534 R14 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778 A2 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A3 2.07429 0.00002 0.00000 0.00045 0.00045 2.07474 A4 2.45502 -0.00002 0.00000 -0.00069 -0.00069 2.45433 A5 1.69425 0.00002 0.00000 0.00013 0.00013 1.69437 A6 1.98639 -0.00001 0.00000 0.00013 0.00013 1.98651 A7 2.10277 0.00004 0.00000 0.00038 0.00038 2.10314 A8 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A9 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A10 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778 A11 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A12 2.07429 0.00002 0.00000 0.00045 0.00045 2.07474 A13 2.45502 -0.00002 0.00000 -0.00069 -0.00069 2.45433 A14 1.69425 0.00002 0.00000 0.00013 0.00013 1.69437 A15 1.98639 -0.00001 0.00000 0.00013 0.00013 1.98651 A16 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778 A17 1.69425 0.00002 0.00000 0.00013 0.00013 1.69437 A18 2.45502 -0.00002 0.00000 -0.00069 -0.00069 2.45433 A19 2.07429 0.00002 0.00000 0.00045 0.00045 2.07474 A20 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A21 1.98639 -0.00001 0.00000 0.00013 0.00013 1.98651 A22 2.10277 0.00004 0.00000 0.00038 0.00038 2.10314 A23 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A24 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A25 1.00803 -0.00003 0.00000 -0.00025 -0.00025 1.00778 A26 1.69425 0.00002 0.00000 0.00013 0.00013 1.69437 A27 2.45502 -0.00002 0.00000 -0.00069 -0.00069 2.45433 A28 2.07429 0.00002 0.00000 0.00045 0.00045 2.07474 A29 2.07701 0.00001 0.00000 0.00006 0.00006 2.07707 A30 1.98639 -0.00001 0.00000 0.00013 0.00013 1.98651 D1 0.76258 0.00002 0.00000 0.00058 0.00058 0.76316 D2 -2.02369 0.00001 0.00000 -0.00027 -0.00027 -2.02396 D3 3.10298 -0.00001 0.00000 -0.00030 -0.00030 3.10268 D4 0.31672 -0.00003 0.00000 -0.00116 -0.00116 0.31556 D5 -0.62594 0.00002 0.00000 0.00091 0.00091 -0.62503 D6 2.87098 0.00001 0.00000 0.00005 0.00005 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05115 -0.00001 0.00000 -0.00051 -0.00051 1.05064 D9 -1.43567 -0.00001 0.00000 0.00015 0.00015 -1.43552 D10 1.43567 0.00001 0.00000 -0.00015 -0.00015 1.43552 D11 -0.65478 -0.00001 0.00000 -0.00066 -0.00066 -0.65543 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05115 0.00001 0.00000 0.00051 0.00051 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65478 0.00001 0.00000 0.00066 0.00066 0.65543 D16 -0.76258 -0.00002 0.00000 -0.00058 -0.00058 -0.76316 D17 -3.10298 0.00001 0.00000 0.00030 0.00030 -3.10268 D18 0.62594 -0.00002 0.00000 -0.00091 -0.00091 0.62503 D19 2.02369 -0.00001 0.00000 0.00027 0.00027 2.02396 D20 -0.31672 0.00003 0.00000 0.00116 0.00116 -0.31556 D21 -2.87098 -0.00001 0.00000 -0.00005 -0.00005 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05115 0.00001 0.00000 0.00051 0.00051 -1.05064 D24 1.43567 0.00001 0.00000 -0.00015 -0.00015 1.43552 D25 -1.43567 -0.00001 0.00000 0.00015 0.00015 -1.43552 D26 0.65478 0.00001 0.00000 0.00066 0.00066 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05115 -0.00001 0.00000 -0.00051 -0.00051 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65478 -0.00001 0.00000 -0.00066 -0.00066 -0.65543 D31 0.76258 0.00002 0.00000 0.00058 0.00058 0.76316 D32 -2.02369 0.00001 0.00000 -0.00027 -0.00027 -2.02396 D33 -0.62594 0.00002 0.00000 0.00091 0.00091 -0.62503 D34 2.87098 0.00001 0.00000 0.00005 0.00005 2.87103 D35 3.10298 -0.00001 0.00000 -0.00030 -0.00030 3.10268 D36 0.31672 -0.00003 0.00000 -0.00116 -0.00116 0.31556 D37 -0.76258 -0.00002 0.00000 -0.00058 -0.00058 -0.76316 D38 0.62594 -0.00002 0.00000 -0.00091 -0.00091 0.62503 D39 -3.10298 0.00001 0.00000 0.00030 0.00030 -3.10268 D40 2.02369 -0.00001 0.00000 0.00027 0.00027 2.02396 D41 -2.87098 -0.00001 0.00000 -0.00005 -0.00005 -2.87103 D42 -0.31672 0.00003 0.00000 0.00116 0.00116 -0.31556 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-2.465559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1462 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1462 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7557 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0041 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8483 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6623 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0731 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4796 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1942 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1942 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7557 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0041 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8483 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6623 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0731 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8115 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7557 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0731 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6623 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8483 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0041 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8115 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4796 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1942 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7557 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0731 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6623 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8483 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0041 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.6924 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9487 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7879 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1467 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8639 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.495 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2265 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2576 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2576 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5159 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2265 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5159 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.6924 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7879 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8639 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9487 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1467 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.495 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2265 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2576 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2576 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5159 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2265 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5159 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.6924 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9487 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8639 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.495 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7879 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.1467 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.6924 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8639 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7879 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9487 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.495 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RHF|3-21G|C6H10|PTF11|11-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ptf antihexopt||0,1|C,-1.5107127937,-0.1117099492,0.4242047939|C,-1.118528 9122,0.4707950434,-0.7746501645|C,-0.1413655396,-0.125959082,-1.561676 0419|C,0.14136554,0.1259590819,1.5616760417|C,1.1185289126,-0.47079504 35,0.7746501643|C,1.5107127941,0.1117099492,-0.4242047941|H,-2.2435294 573,0.3890900683,1.0324417318|H,-1.3200681634,1.5174008952,-0.92112947 01|H,1.3200681638,-1.5174008953,0.9211294699|H,1.5503802673,1.18315093 3,-0.4913347327|H,2.2435294578,-0.3890900684,-1.032441732|H,-1.5503802 669,-1.1831509331,0.4913347325|H,0.1699424577,0.3639759991,-2.46766944 13|H,-0.099911185,-1.1982442021,-1.6121921442|H,0.0999111854,1.1982442 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:58:20 2014.