Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5024. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\a ms_ts_boat_hf321g_qst2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17179 -2.80481 1.07684 C -0.13585 -1.93284 0.06859 C 0.50657 -0.57358 0.11713 C -0.50657 0.57358 -0.11713 C 0.13585 1.93284 -0.06859 C 0.17179 2.80481 -1.07684 H -0.65879 -3.77181 0.98203 H -0.61501 -2.19683 -0.87634 H 0.61501 2.19683 0.87634 H -0.29005 2.58624 -2.03798 H 0.65879 3.77181 -0.98203 H 0.29005 -2.58624 2.03798 H 1.28829 -0.50367 -0.65312 H 1.00504 -0.43278 1.08523 H -1.00504 0.43278 -1.08523 H -1.28829 0.50367 0.65312 --------- TS Boat 1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50657 0.57358 -0.11713 C 0.13585 1.93284 -0.06859 C 0.17179 2.80481 -1.07684 C -0.17179 -2.80481 1.07684 C -0.13585 -1.93284 0.06859 C 0.50657 -0.57358 0.11713 H -1.28829 0.50367 0.65312 H 0.61501 2.19683 0.87634 H -0.61501 -2.19683 -0.87634 H 1.00504 -0.43278 1.08523 H 1.28829 -0.50367 -0.65312 H -1.00504 0.43278 -1.08523 H 0.65879 3.77181 -0.98203 H -0.29005 2.58624 -2.03798 H 0.29005 -2.58624 2.03798 H -0.65879 -3.77181 0.98203 Iteration 1 RMS(Cart)= 0.14458909 RMS(Int)= 1.09112727 Iteration 2 RMS(Cart)= 0.13073745 RMS(Int)= 1.04913361 Iteration 3 RMS(Cart)= 0.11060290 RMS(Int)= 1.01575660 Iteration 4 RMS(Cart)= 0.09188354 RMS(Int)= 0.99096644 Iteration 5 RMS(Cart)= 0.07286745 RMS(Int)= 0.97188731 Iteration 6 RMS(Cart)= 0.06516494 RMS(Int)= 0.95687764 Iteration 7 RMS(Cart)= 0.05928815 RMS(Int)= 0.94531945 Iteration 8 RMS(Cart)= 0.05455514 RMS(Int)= 0.93617261 Iteration 9 RMS(Cart)= 0.05165935 RMS(Int)= 0.92892936 Iteration 10 RMS(Cart)= 0.04899600 RMS(Int)= 0.92277156 Iteration 11 RMS(Cart)= 0.05564800 RMS(Int)= 0.90209840 Iteration 12 RMS(Cart)= 0.04469144 RMS(Int)= 0.89016215 Iteration 13 RMS(Cart)= 0.04931445 RMS(Int)= 0.86136975 Iteration 14 RMS(Cart)= 0.04501481 RMS(Int)= 0.84345427 Iteration 15 RMS(Cart)= 0.04210397 RMS(Int)= 0.83214496 Iteration 16 RMS(Cart)= 0.03962841 RMS(Int)= 0.82465521 Iteration 17 RMS(Cart)= 0.02445086 RMS(Int)= 0.81955769 Iteration 18 RMS(Cart)= 0.00808577 RMS(Int)= 0.81588542 Iteration 19 RMS(Cart)= 0.00520746 RMS(Int)= 0.81302400 Iteration 20 RMS(Cart)= 0.00389660 RMS(Int)= 0.81073847 Iteration 21 RMS(Cart)= 0.00308477 RMS(Int)= 0.80889231 Iteration 22 RMS(Cart)= 0.00249147 RMS(Int)= 0.80739338 Iteration 23 RMS(Cart)= 0.00202676 RMS(Int)= 0.80617347 Iteration 24 RMS(Cart)= 0.00165303 RMS(Int)= 0.80517946 Iteration 25 RMS(Cart)= 0.00134947 RMS(Int)= 0.80436901 Iteration 26 RMS(Cart)= 0.00110198 RMS(Int)= 0.80370798 Iteration 27 RMS(Cart)= 0.00089995 RMS(Int)= 0.80316870 Iteration 28 RMS(Cart)= 0.00073494 RMS(Int)= 0.80272868 Iteration 29 RMS(Cart)= 0.00060017 RMS(Int)= 0.80236960 Iteration 30 RMS(Cart)= 0.00049008 RMS(Int)= 0.80207655 Iteration 31 RMS(Cart)= 0.00040018 RMS(Int)= 0.80183738 Iteration 32 RMS(Cart)= 0.00032675 RMS(Int)= 0.80164216 Iteration 33 RMS(Cart)= 0.00026679 RMS(Int)= 0.80148282 Iteration 34 RMS(Cart)= 0.00021783 RMS(Int)= 0.80135275 Iteration 35 RMS(Cart)= 0.00017785 RMS(Int)= 0.80124658 Iteration 36 RMS(Cart)= 0.00014521 RMS(Int)= 0.80115991 Iteration 37 RMS(Cart)= 0.00011855 RMS(Int)= 0.80108915 Iteration 38 RMS(Cart)= 0.00009679 RMS(Int)= 0.80103140 Iteration 39 RMS(Cart)= 0.00007902 RMS(Int)= 0.80098425 Iteration 40 RMS(Cart)= 0.00006451 RMS(Int)= 0.80094576 Iteration 41 RMS(Cart)= 0.00005267 RMS(Int)= 0.80091433 Iteration 42 RMS(Cart)= 0.00004300 RMS(Int)= 0.80088868 Iteration 43 RMS(Cart)= 0.00003511 RMS(Int)= 0.80086774 Iteration 44 RMS(Cart)= 0.00002866 RMS(Int)= 0.80085064 Iteration 45 RMS(Cart)= 0.00002340 RMS(Int)= 0.80083669 Iteration 46 RMS(Cart)= 0.00001910 RMS(Int)= 0.80082529 Iteration 47 RMS(Cart)= 0.00001560 RMS(Int)= 0.80081599 Iteration 48 RMS(Cart)= 0.00001273 RMS(Int)= 0.80080840 Iteration 49 RMS(Cart)= 0.00001039 RMS(Int)= 0.80080220 Iteration 50 RMS(Cart)= 0.00000849 RMS(Int)= 0.80079714 Iteration 51 RMS(Cart)= 0.00000693 RMS(Int)= 0.80079300 Iteration 52 RMS(Cart)= 0.00000566 RMS(Int)= 0.80078963 Iteration 53 RMS(Cart)= 0.00000462 RMS(Int)= 0.80078688 Iteration 54 RMS(Cart)= 0.00000377 RMS(Int)= 0.80078463 Iteration 55 RMS(Cart)= 0.00000308 RMS(Int)= 0.80078279 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80078129 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80078007 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077907 Iteration 59 RMS(Cart)= 0.00000137 RMS(Int)= 0.80077826 Iteration 60 RMS(Cart)= 0.00000112 RMS(Int)= 0.80077759 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077705 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077660 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077624 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.80077595 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077571 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077551 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077535 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077522 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077511 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077502 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.7282 0.1613 0.2083 1.2912 2 11.3736 7.1137 -4.2239 -4.2599 1.0085 3 2.0539 2.0660 0.0121 0.0121 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8426 2.7282 -0.1613 -0.1143 0.7088 6 2.0633 2.0633 0.0000 0.0000 7 2.9259 7.1137 4.2239 4.1878 0.9915 8 2.0781 2.0660 -0.0121 -0.0121 1.0000 9 2.0748 2.0659 -0.0089 -0.0089 10 2.8426 2.7282 -0.1613 -0.1143 0.7088 11 2.0748 2.0659 -0.0089 -0.0089 12 2.0781 2.0660 -0.0121 -0.0121 1.0000 13 2.5199 2.7282 0.1613 0.2083 1.2912 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0539 2.0660 0.0121 0.0121 1.0000 17 0.4916 0.9628 0.7373 0.4712 0.6391 18 2.1269 1.9072 -0.1054 -0.2198 2.0843 19 2.1234 2.2734 -0.1038 0.1500 -1.4457 20 2.5386 2.1733 -0.3252 -0.3653 1.1233 21 1.6756 1.6315 0.1187 -0.0440 -0.3712 22 2.0329 2.1026 -0.0856 0.0697 -0.8144 23 2.1871 2.2115 0.0000 0.0244 24 2.0765 1.9858 -0.0285 -0.0907 3.1836 25 2.0195 1.9858 0.0285 -0.0337 -1.1836 26 1.9662 0.9628 -0.7373 -1.0033 1.3609 27 1.9161 1.9072 0.1054 -0.0089 -0.0843 28 1.9158 2.2734 0.1038 0.3576 3.4457 29 1.8882 2.1733 0.3252 0.2851 0.8767 30 1.9129 1.6315 -0.1187 -0.2814 2.3712 31 1.8616 2.1026 0.0856 0.2410 2.8144 32 1.9662 0.9628 -0.7373 -1.0033 1.3609 33 1.9129 1.6315 -0.1187 -0.2814 2.3712 34 1.8882 2.1733 0.3252 0.2851 0.8767 35 1.9158 2.2734 0.1038 0.3576 3.4457 36 1.9161 1.9072 0.1054 -0.0089 -0.0843 37 1.8616 2.1026 0.0856 0.2410 2.8144 38 2.1871 2.2115 0.0000 0.0244 39 2.0195 1.9858 0.0285 -0.0337 -1.1836 40 2.0765 1.9858 -0.0285 -0.0907 3.1836 41 0.4916 0.9628 0.7373 0.4712 0.6391 42 1.6756 1.6315 0.1187 -0.0440 -0.3712 43 2.5386 2.1733 -0.3252 -0.3653 1.1233 44 2.1234 2.2734 -0.1038 0.1500 -1.4457 45 2.1269 1.9072 -0.1054 -0.2198 2.0843 46 2.0329 2.1026 -0.0856 0.0697 -0.8144 47 0.4581 1.0753 0.8045 0.6172 0.7672 48 -2.6692 -1.5675 0.8043 1.1018 1.3698 49 3.1340 -3.1273 -2.6223 -6.2612 2.3877 50 0.0067 0.5132 0.5191 0.5066 0.9759 51 -0.0126 0.0192 -0.0286 0.0318 -1.1140 52 -3.1399 -2.6235 3.1128 0.5164 0.1659 53 3.1416 3.1416 0.0000 0.0000 54 0.3986 0.7281 0.3023 0.3296 1.0903 55 -2.4041 -1.5614 0.6919 0.8427 1.2180 56 2.4041 1.5614 -0.6919 -0.8427 1.2180 57 -0.3390 -0.8521 -0.3896 -0.5131 1.3170 58 3.1416 3.1416 0.0000 0.0000 59 -0.3986 -0.7281 -0.3023 -0.3296 1.0903 60 3.1416 3.1416 0.0000 0.0000 61 0.3390 0.8521 0.3896 0.5131 1.3170 62 -2.0671 -1.0753 0.8045 0.9919 1.2328 63 2.1107 3.1273 -2.6223 1.0166 -0.3877 64 0.0697 -0.0192 -0.0286 -0.0889 3.1140 65 1.0606 1.5675 0.8043 0.5069 0.6302 66 -1.0448 -0.5132 0.5191 0.5316 1.0241 67 -3.0858 2.6235 3.1128 5.7092 1.8341 68 3.1416 3.1416 0.0000 0.0000 69 -1.0031 -0.7281 0.3023 0.2750 0.9097 70 1.0203 1.5614 0.6919 0.5411 0.7820 71 -1.0203 -1.5614 -0.6919 -0.5411 0.7820 72 1.1182 0.8521 -0.3896 -0.2661 0.6830 73 3.1416 3.1416 0.0000 0.0000 74 1.0031 0.7281 -0.3023 -0.2750 0.9097 75 3.1416 3.1416 0.0000 0.0000 76 -1.1182 -0.8521 0.3896 0.2661 0.6830 77 2.0671 1.0753 -0.8045 -0.9919 1.2328 78 -1.0606 -1.5675 -0.8043 -0.5069 0.6302 79 -0.0697 0.0192 0.0286 0.0889 3.1140 80 3.0858 -2.6235 -3.1128 -5.7092 1.8341 81 -2.1107 -3.1273 2.6223 -1.0166 -0.3877 82 1.0448 0.5132 -0.5191 -0.5316 1.0241 83 -0.4581 -1.0753 -0.8045 -0.6172 0.7672 84 0.0126 -0.0192 0.0286 -0.0318 -1.1140 85 -3.1340 3.1273 2.6223 6.2612 2.3877 86 2.6692 1.5675 -0.8043 -1.1018 1.3698 87 3.1399 2.6235 -3.1128 -0.5164 0.1659 88 -0.0067 -0.5132 -0.5191 -0.5066 0.9759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7644 6.0187 1.5483 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7644 1.5483 6.0187 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 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 1.0869 estimate D2E/DX2 ! ! R13 R(5,6) 1.4437 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 1.0869 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1669 28.1692 112.6543 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2726 121.8642 109.7819 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2566 121.6608 109.7688 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5201 145.4488 108.1847 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4799 96.0036 109.6009 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4702 116.4744 106.661 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.7075 125.3101 125.3101 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7791 118.9746 115.7107 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7791 115.7107 118.9746 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1669 112.6543 28.1692 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2726 109.7819 121.8642 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2566 109.7688 121.6608 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5201 108.1847 145.4488 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4799 109.6009 96.0036 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4702 106.661 116.4744 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1669 112.6543 28.1692 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4799 109.6009 96.0036 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5201 108.1847 145.4488 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2566 109.7688 121.6608 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2726 109.7819 121.8642 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4702 106.661 116.4744 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.7075 125.3101 125.3101 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7791 115.7107 118.9746 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7791 118.9746 115.7107 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1669 28.1692 112.6543 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4799 96.0036 109.6009 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5201 145.4488 108.1847 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2566 121.6608 109.7688 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2726 121.8642 109.7819 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4702 116.4744 106.661 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6078 26.2453 118.4372 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.8085 -152.9359 -60.7678 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.1782 179.5626 -120.9326 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4054 0.3814 59.8624 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1024 -0.7207 -3.9939 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.3139 -179.9019 176.8012 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7193 22.8364 57.4745 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.46 -137.7431 -58.4584 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.46 137.7431 58.4584 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.8207 -19.4205 -64.067 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7193 -22.8364 -57.4745 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.8207 19.4205 64.067 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6078 -118.4372 -26.2453 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.1782 120.9326 -179.5626 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1024 3.9939 0.7207 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.8085 60.7678 152.9359 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4054 -59.8624 -0.3814 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.3139 -176.8012 179.9019 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7193 -57.4745 -22.8364 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.46 58.4584 137.7431 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.46 -58.4584 -137.7431 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.8207 64.067 19.4205 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7193 57.4745 22.8364 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.8207 -64.067 -19.4205 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6078 118.4372 26.2453 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.8085 -60.7678 -152.9359 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1024 -3.9939 -0.7207 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.3139 176.8012 -179.9019 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.1782 -120.9326 179.5626 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4054 59.8624 0.3814 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6078 -26.2453 -118.4372 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1024 0.7207 3.9939 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.1782 -179.5626 120.9326 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.8085 152.9359 60.7678 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.3139 179.9019 -176.8012 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4054 -0.3814 -59.8624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264785 -1.673863 0.819014 2 6 0 0.577183 -1.442316 -0.330675 3 6 0 1.743343 -0.593233 -0.389285 4 6 0 -1.743343 0.593233 0.389285 5 6 0 -0.577183 1.442316 0.330675 6 6 0 0.264785 1.673863 -0.819014 7 1 0 -1.057694 -2.376774 0.549893 8 1 0 0.056032 -1.541001 -1.285058 9 1 0 -0.056032 1.541001 1.285058 10 1 0 0.208290 1.262572 -1.830355 11 1 0 1.057694 2.376774 -0.549893 12 1 0 -0.208290 -1.262572 1.830355 13 1 0 2.172541 -0.638494 -1.393752 14 1 0 2.200298 0.033557 0.381098 15 1 0 -2.200298 -0.033557 -0.381098 16 1 0 -2.172541 0.638494 1.393752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443713 0.000000 3 C 2.580760 1.443713 0.000000 4 C 2.740534 3.169644 3.764419 0.000000 5 C 3.169644 3.176641 3.169644 1.443713 0.000000 6 C 3.764419 3.169644 2.740534 2.580760 1.443713 7 H 1.093258 2.078805 3.450924 3.052352 3.855438 8 H 2.132532 1.091872 2.132532 3.255169 3.451338 9 H 3.255169 3.451338 3.255169 2.132532 1.091872 10 H 3.983165 3.114730 2.806614 3.030459 2.306366 11 H 4.475546 3.855438 3.052352 3.450924 2.078805 12 H 1.093235 2.306366 3.030459 2.806614 3.114730 13 H 3.450924 2.078805 1.093258 4.475546 3.855438 14 H 3.030459 2.306366 1.093235 3.983165 3.114730 15 H 2.806614 3.114730 3.983165 1.093235 2.306366 16 H 3.052352 3.855438 4.475546 1.093258 2.078805 6 7 8 9 10 6 C 0.000000 7 H 4.475546 0.000000 8 H 3.255169 2.303464 0.000000 9 H 2.132532 4.110080 4.014573 0.000000 10 H 1.093235 4.529143 2.860167 3.138978 0.000000 11 H 1.093258 5.317952 4.110080 2.303464 1.898029 12 H 3.983165 1.898029 3.138978 2.860167 4.466619 13 H 3.052352 4.151360 2.303464 4.110080 2.768204 14 H 2.806614 4.056192 3.138978 2.860167 3.220108 15 H 3.030459 2.768204 2.860167 3.138978 3.095414 16 H 3.450924 3.323676 4.110080 2.303464 4.056192 11 12 13 14 15 11 H 0.000000 12 H 4.529143 0.000000 13 H 3.323676 4.056192 0.000000 14 H 2.768204 3.095414 1.898029 0.000000 15 H 4.056192 3.220108 4.529143 4.466619 0.000000 16 H 4.151360 2.768204 5.317952 4.529143 1.898029 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 1.370267 -1.290380 2 6 0 -0.642208 1.452698 0.000000 3 6 0 0.000000 1.370267 1.290380 4 6 0 0.000000 -1.370267 -1.290380 5 6 0 0.642208 -1.452698 0.000000 6 6 0 0.000000 -1.370267 1.290380 7 1 0 -0.752387 1.481762 -2.075680 8 1 0 -1.676739 1.103514 0.000000 9 1 0 1.676739 -1.103514 0.000000 10 1 0 -1.051709 -1.219091 1.547707 11 1 0 0.752387 -1.481762 2.075680 12 1 0 1.051709 1.219091 -1.547707 13 1 0 -0.752387 1.481762 2.075680 14 1 0 1.051709 1.219091 1.547707 15 1 0 -1.051709 -1.219091 -1.547707 16 1 0 0.752387 -1.481762 -2.075680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0546140 2.8017843 1.8743235 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 211.4537539887 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) = -231.501172949 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 -11.18986 -11.18938 -11.18922 -11.18282 Alpha occ. eigenvalues -- -11.18251 -1.04917 -1.02593 -0.91547 -0.88799 Alpha occ. eigenvalues -- -0.74685 -0.74421 -0.62370 -0.62243 -0.61098 Alpha occ. eigenvalues -- -0.59910 -0.52403 -0.51076 -0.50669 -0.49946 Alpha occ. eigenvalues -- -0.41997 -0.32874 -0.23085 Alpha virt. eigenvalues -- 0.05436 0.17451 0.22133 0.25883 0.28469 Alpha virt. eigenvalues -- 0.28678 0.32519 0.33580 0.34731 0.35256 Alpha virt. eigenvalues -- 0.38470 0.38752 0.43314 0.49079 0.49360 Alpha virt. eigenvalues -- 0.55627 0.56694 0.86291 0.86535 0.93877 Alpha virt. eigenvalues -- 0.94054 0.97894 0.99891 1.00751 1.01284 Alpha virt. eigenvalues -- 1.04909 1.05355 1.09985 1.10232 1.16325 Alpha virt. eigenvalues -- 1.18910 1.24099 1.28041 1.28889 1.32185 Alpha virt. eigenvalues -- 1.32656 1.32889 1.36156 1.36201 1.40552 Alpha virt. eigenvalues -- 1.41054 1.53695 1.53903 1.54499 1.56367 Alpha virt. eigenvalues -- 1.64349 1.78554 1.89028 1.99085 2.20300 Alpha virt. eigenvalues -- 2.22424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290155 0.434452 -0.071430 0.067739 -0.009182 -0.007108 2 C 0.434452 5.185535 0.434452 -0.009182 -0.018863 -0.009182 3 C -0.071430 0.434452 5.290155 -0.007108 -0.009182 0.067739 4 C 0.067739 -0.009182 -0.007108 5.290155 0.434452 -0.071430 5 C -0.009182 -0.018863 -0.009182 0.434452 5.185535 0.434452 6 C -0.007108 -0.009182 0.067739 -0.071430 0.434452 5.290155 7 H 0.384666 -0.063866 0.002798 -0.000301 0.000043 -0.000003 8 H -0.048787 0.402524 -0.048787 0.000444 0.000317 0.000444 9 H 0.000444 0.000317 0.000444 -0.048787 0.402524 -0.048787 10 H 0.000023 0.000365 -0.000135 0.000023 -0.028293 0.381221 11 H -0.000003 0.000043 -0.000301 0.002798 -0.063866 0.384666 12 H 0.381221 -0.028293 0.000023 -0.000135 0.000365 0.000023 13 H 0.002798 -0.063866 0.384666 -0.000003 0.000043 -0.000301 14 H 0.000023 -0.028293 0.381221 0.000023 0.000365 -0.000135 15 H -0.000135 0.000365 0.000023 0.381221 -0.028293 0.000023 16 H -0.000301 0.000043 -0.000003 0.384666 -0.063866 0.002798 7 8 9 10 11 12 1 C 0.384666 -0.048787 0.000444 0.000023 -0.000003 0.381221 2 C -0.063866 0.402524 0.000317 0.000365 0.000043 -0.028293 3 C 0.002798 -0.048787 0.000444 -0.000135 -0.000301 0.000023 4 C -0.000301 0.000444 -0.048787 0.000023 0.002798 -0.000135 5 C 0.000043 0.000317 0.402524 -0.028293 -0.063866 0.000365 6 C -0.000003 0.000444 -0.048787 0.381221 0.384666 0.000023 7 H 0.490543 -0.002350 -0.000003 -0.000001 0.000000 -0.019760 8 H -0.002350 0.478179 0.000014 0.000297 -0.000003 0.001642 9 H -0.000003 0.000014 0.478179 0.001642 -0.002350 0.000297 10 H -0.000001 0.000297 0.001642 0.437398 -0.019760 0.000002 11 H 0.000000 -0.000003 -0.002350 -0.019760 0.490543 -0.000001 12 H -0.019760 0.001642 0.000297 0.000002 -0.000001 0.437398 13 H -0.000088 -0.002350 -0.000003 0.000168 -0.000017 -0.000011 14 H -0.000011 0.001642 0.000297 0.000025 0.000168 0.000612 15 H 0.000168 0.000297 0.001642 0.000612 -0.000011 0.000025 16 H -0.000017 -0.000003 -0.002350 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002798 0.000023 -0.000135 -0.000301 2 C -0.063866 -0.028293 0.000365 0.000043 3 C 0.384666 0.381221 0.000023 -0.000003 4 C -0.000003 0.000023 0.381221 0.384666 5 C 0.000043 0.000365 -0.028293 -0.063866 6 C -0.000301 -0.000135 0.000023 0.002798 7 H -0.000088 -0.000011 0.000168 -0.000017 8 H -0.002350 0.001642 0.000297 -0.000003 9 H -0.000003 0.000297 0.001642 -0.002350 10 H 0.000168 0.000025 0.000612 -0.000011 11 H -0.000017 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000612 0.000025 0.000168 13 H 0.490543 -0.019760 -0.000001 0.000000 14 H -0.019760 0.437398 0.000002 -0.000001 15 H -0.000001 0.000002 0.437398 -0.019760 16 H 0.000000 -0.000001 -0.019760 0.490543 Mulliken charges: 1 1 C -0.424575 2 C -0.236549 3 C -0.424575 4 C -0.424575 5 C -0.236549 6 C -0.424575 7 H 0.208184 8 H 0.216481 9 H 0.216481 10 H 0.226425 11 H 0.208184 12 H 0.226425 13 H 0.208184 14 H 0.226425 15 H 0.226425 16 H 0.208184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010034 2 C -0.020068 3 C 0.010034 4 C 0.010034 5 C -0.020068 6 C 0.010034 Electronic spatial extent (au): = 701.4414 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= -35.2058 YY= -47.8286 ZZ= -36.2564 XY= 0.3974 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5578 YY= -8.0650 ZZ= 3.5072 XY= 0.3974 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= -105.0398 YYYY= -584.5430 ZZZZ= -360.5320 XXXY= 38.8051 XXXZ= 0.0000 YYYX= 42.9315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.6095 XXZZ= -69.3251 YYZZ= -145.6093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2106 N-N= 2.114537539887D+02 E-N=-9.599811341268D+02 KE= 2.300117801524D+02 Symmetry AG KE= 7.457632621046D+01 Symmetry BG KE= 3.922162429262D+01 Symmetry AU KE= 4.094728118277D+01 Symmetry BU KE= 7.526654846660D+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 -0.003166539 0.022069957 -0.059215802 2 6 0.006361107 0.056413752 0.061024907 3 6 -0.056859342 -0.006823647 -0.026908628 4 6 0.056859342 0.006823647 0.026908628 5 6 -0.006361107 -0.056413752 -0.061024907 6 6 0.003166539 -0.022069957 0.059215802 7 1 0.001589470 0.010796379 0.018766351 8 1 0.017186680 -0.024331235 0.006802946 9 1 -0.017186680 0.024331235 -0.006802946 10 1 -0.014136974 0.016220869 0.015464701 11 1 -0.001589470 -0.010796379 -0.018766351 12 1 0.014136974 -0.016220869 -0.015464701 13 1 0.006302977 0.013332849 0.015930215 14 1 -0.003679663 -0.025808501 -0.004744360 15 1 0.003679663 0.025808501 0.004744360 16 1 -0.006302977 -0.013332849 -0.015930215 ------------------------------------------------------------------- Cartesian Forces: Max 0.061024907 RMS 0.027564100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034866108 RMS 0.012499752 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 0.00991 0.01633 0.01639 Eigenvalues --- 0.01700 0.02133 0.02235 0.02254 0.02317 Eigenvalues --- 0.02908 0.02927 0.03134 0.03527 0.06128 Eigenvalues --- 0.06812 0.10380 0.10506 0.10688 0.11406 Eigenvalues --- 0.11955 0.12649 0.13625 0.13741 0.14576 Eigenvalues --- 0.14610 0.17679 0.21755 0.34438 0.34439 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.36016 0.37417 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D10 D24 1 0.22762 0.22762 0.22333 0.22333 0.22333 D9 D22 D7 D11 D26 1 0.22333 0.21904 0.21904 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 0.03809 -0.03809 0.00000 0.01700 2 R2 -0.65948 0.65948 0.00000 0.00949 3 R3 0.00177 -0.00177 -0.01486 0.00991 4 R4 0.00131 -0.00131 -0.01519 0.01633 5 R5 -0.03809 0.03809 0.00000 0.01639 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65948 -0.65948 -0.00672 0.02133 8 R8 -0.00177 0.00177 0.00000 0.02235 9 R9 -0.00131 0.00131 0.00000 0.02254 10 R10 -0.03809 0.03809 0.00000 0.02317 11 R11 -0.00131 0.00131 0.00183 0.02908 12 R12 -0.00177 0.00177 0.00000 0.02927 13 R13 0.03809 -0.03809 0.00000 0.03134 14 R14 0.00000 0.00000 0.00000 0.03527 15 R15 0.00131 -0.00131 0.02559 0.06128 16 R16 0.00177 -0.00177 0.00000 0.06812 17 A1 0.07940 -0.07940 0.00000 0.10380 18 A2 0.00901 -0.00901 0.00000 0.10506 19 A3 0.00663 -0.00663 0.01667 0.10688 20 A4 -0.01334 0.01334 0.00000 0.11406 21 A5 -0.01050 0.01050 0.00000 0.11955 22 A6 -0.01540 0.01540 0.00000 0.12649 23 A7 0.00000 0.00000 -0.00728 0.13625 24 A8 0.01352 -0.01352 0.00000 0.13741 25 A9 -0.01352 0.01352 0.00000 0.14576 26 A10 -0.07940 0.07940 0.00000 0.14610 27 A11 -0.00901 0.00901 0.00000 0.17679 28 A12 -0.00663 0.00663 0.00854 0.21755 29 A13 0.01334 -0.01334 0.00000 0.34438 30 A14 0.01050 -0.01050 -0.00196 0.34439 31 A15 0.01540 -0.01540 -0.01154 0.34439 32 A16 -0.07940 0.07940 -0.00497 0.34439 33 A17 0.01050 -0.01050 0.00000 0.34441 34 A18 0.01334 -0.01334 -0.01874 0.34441 35 A19 -0.00663 0.00663 -0.00591 0.34441 36 A20 -0.00901 0.00901 -0.00103 0.34441 37 A21 0.01540 -0.01540 -0.00844 0.34597 38 A22 0.00000 0.00000 -0.00032 0.34597 39 A23 -0.01352 0.01352 -0.03547 0.36016 40 A24 0.01352 -0.01352 0.00000 0.37417 41 A25 0.07940 -0.07940 0.00000 0.39081 42 A26 -0.01050 0.01050 0.00000 0.39081 43 A27 -0.01334 0.01334 0.000001000.00000 44 A28 0.00663 -0.00663 0.000001000.00000 45 A29 0.00901 -0.00901 0.000001000.00000 46 A30 -0.01540 0.01540 0.000001000.00000 47 D1 0.06929 -0.06929 0.000001000.00000 48 D2 0.07253 -0.07253 0.000001000.00000 49 D3 0.04852 -0.04852 0.000001000.00000 50 D4 0.05177 -0.05177 0.000001000.00000 51 D5 -0.01151 0.01151 0.000001000.00000 52 D6 -0.00826 0.00826 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03517 -0.03517 0.000001000.00000 55 D9 0.07587 -0.07587 0.000001000.00000 56 D10 -0.07587 0.07587 0.000001000.00000 57 D11 -0.04070 0.04070 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03517 0.03517 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04070 -0.04070 0.000001000.00000 62 D16 0.06929 -0.06929 0.000001000.00000 63 D17 0.04852 -0.04852 0.000001000.00000 64 D18 -0.01151 0.01151 0.000001000.00000 65 D19 0.07253 -0.07253 0.000001000.00000 66 D20 0.05177 -0.05177 0.000001000.00000 67 D21 -0.00826 0.00826 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03517 -0.03517 0.000001000.00000 70 D24 0.07587 -0.07587 0.000001000.00000 71 D25 -0.07587 0.07587 0.000001000.00000 72 D26 -0.04070 0.04070 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03517 0.03517 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04070 -0.04070 0.000001000.00000 77 D31 -0.06929 0.06929 0.000001000.00000 78 D32 -0.07253 0.07253 0.000001000.00000 79 D33 0.01151 -0.01151 0.000001000.00000 80 D34 0.00826 -0.00826 0.000001000.00000 81 D35 -0.04852 0.04852 0.000001000.00000 82 D36 -0.05177 0.05177 0.000001000.00000 83 D37 -0.06929 0.06929 0.000001000.00000 84 D38 0.01151 -0.01151 0.000001000.00000 85 D39 -0.04852 0.04852 0.000001000.00000 86 D40 -0.07253 0.07253 0.000001000.00000 87 D41 0.00826 -0.00826 0.000001000.00000 88 D42 -0.05177 0.05177 0.000001000.00000 RFO step: Lambda0=1.700035084D-02 Lambda=-2.72403115D-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)= 0.04852216 RMS(Int)= 0.00097411 Iteration 2 RMS(Cart)= 0.00098369 RMS(Int)= 0.00020975 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020975 ClnCor: largest displacement from symmetrization is 8.64D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72822 -0.03487 0.00000 -0.03618 -0.03666 2.69156 R2 7.11372 -0.02880 0.00000 -0.18437 -0.18420 6.92952 R3 2.06596 -0.01271 0.00000 -0.01113 -0.01113 2.05483 R4 2.06591 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72822 -0.03487 0.00000 -0.03628 -0.03666 2.69156 R6 2.06334 -0.01195 0.00000 -0.01042 -0.01042 2.05292 R7 7.11372 -0.02880 0.00000 -0.18279 -0.18420 6.92952 R8 2.06596 -0.01271 0.00000 -0.01113 -0.01113 2.05483 R9 2.06591 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R10 2.72822 -0.03487 0.00000 -0.03628 -0.03666 2.69156 R11 2.06591 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06596 -0.01271 0.00000 -0.01113 -0.01113 2.05483 R13 2.72822 -0.03487 0.00000 -0.03618 -0.03666 2.69156 R14 2.06334 -0.01195 0.00000 -0.01042 -0.01042 2.05292 R15 2.06591 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R16 2.06596 -0.01271 0.00000 -0.01113 -0.01113 2.05483 A1 0.96284 0.00179 0.00000 -0.01286 -0.01287 0.94997 A2 1.90717 0.01238 0.00000 0.04265 0.04250 1.94967 A3 2.27341 -0.00904 0.00000 -0.03436 -0.03446 2.23895 A4 2.17329 0.00576 0.00000 0.01341 0.01355 2.18683 A5 1.63153 -0.00152 0.00000 0.01210 0.01239 1.64392 A6 2.10260 -0.00329 0.00000 -0.00813 -0.00851 2.09409 A7 2.21146 0.01250 0.00000 0.00009 -0.00058 2.21088 A8 1.98582 -0.00332 0.00000 0.00913 0.00895 1.99477 A9 1.98582 -0.00332 0.00000 0.00910 0.00895 1.99477 A10 0.96284 0.00179 0.00000 -0.01305 -0.01287 0.94997 A11 1.90717 0.01238 0.00000 0.04263 0.04250 1.94967 A12 2.27341 -0.00904 0.00000 -0.03438 -0.03446 2.23895 A13 2.17329 0.00576 0.00000 0.01344 0.01355 2.18683 A14 1.63153 -0.00152 0.00000 0.01212 0.01239 1.64392 A15 2.10260 -0.00329 0.00000 -0.00809 -0.00851 2.09409 A16 0.96284 0.00179 0.00000 -0.01305 -0.01287 0.94997 A17 1.63153 -0.00152 0.00000 0.01212 0.01239 1.64392 A18 2.17329 0.00576 0.00000 0.01344 0.01355 2.18683 A19 2.27341 -0.00904 0.00000 -0.03438 -0.03446 2.23895 A20 1.90717 0.01238 0.00000 0.04263 0.04250 1.94967 A21 2.10260 -0.00329 0.00000 -0.00809 -0.00851 2.09409 A22 2.21146 0.01250 0.00000 0.00009 -0.00058 2.21088 A23 1.98582 -0.00332 0.00000 0.00910 0.00895 1.99477 A24 1.98582 -0.00332 0.00000 0.00913 0.00895 1.99477 A25 0.96284 0.00179 0.00000 -0.01286 -0.01287 0.94997 A26 1.63153 -0.00152 0.00000 0.01210 0.01239 1.64392 A27 2.17329 0.00576 0.00000 0.01341 0.01355 2.18683 A28 2.27341 -0.00904 0.00000 -0.03436 -0.03446 2.23895 A29 1.90717 0.01238 0.00000 0.04265 0.04250 1.94967 A30 2.10260 -0.00329 0.00000 -0.00813 -0.00851 2.09409 D1 1.07526 0.00668 0.00000 -0.00202 -0.00256 1.07270 D2 -1.56745 -0.00541 0.00000 -0.04755 -0.04777 -1.61523 D3 -3.12725 0.00628 0.00000 -0.01149 -0.01192 -3.13917 D4 0.51322 -0.00582 0.00000 -0.05702 -0.05714 0.45608 D5 0.01924 -0.00453 0.00000 -0.05051 -0.05055 -0.03131 D6 -2.62347 -0.01662 0.00000 -0.09605 -0.09577 -2.71924 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72814 0.01240 0.00000 0.05106 0.05129 0.77943 D9 -1.56137 0.01452 0.00000 0.04152 0.04145 -1.51992 D10 1.56137 -0.01452 0.00000 -0.04152 -0.04145 1.51992 D11 -0.85208 -0.00212 0.00000 0.00953 0.00984 -0.84224 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72814 -0.01240 0.00000 -0.05106 -0.05129 -0.77943 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85208 0.00212 0.00000 -0.00953 -0.00984 0.84224 D16 -1.07526 -0.00668 0.00000 0.00218 0.00256 -1.07270 D17 3.12725 -0.00628 0.00000 0.01161 0.01192 3.13917 D18 -0.01924 0.00453 0.00000 0.05049 0.05055 0.03131 D19 1.56745 0.00541 0.00000 0.04772 0.04777 1.61523 D20 -0.51322 0.00582 0.00000 0.05715 0.05714 -0.45608 D21 2.62347 0.01662 0.00000 0.09603 0.09577 2.71924 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72814 -0.01240 0.00000 -0.05097 -0.05129 -0.77943 D24 1.56137 -0.01452 0.00000 -0.04134 -0.04145 1.51992 D25 -1.56137 0.01452 0.00000 0.04134 0.04145 -1.51992 D26 0.85208 0.00212 0.00000 -0.00963 -0.00984 0.84224 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.72814 0.01240 0.00000 0.05097 0.05129 0.77943 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85208 -0.00212 0.00000 0.00963 0.00984 -0.84224 D31 1.07526 0.00668 0.00000 -0.00218 -0.00256 1.07270 D32 -1.56745 -0.00541 0.00000 -0.04772 -0.04777 -1.61523 D33 0.01924 -0.00453 0.00000 -0.05049 -0.05055 -0.03131 D34 -2.62347 -0.01662 0.00000 -0.09603 -0.09577 -2.71924 D35 -3.12725 0.00628 0.00000 -0.01161 -0.01192 -3.13917 D36 0.51322 -0.00582 0.00000 -0.05715 -0.05714 0.45608 D37 -1.07526 -0.00668 0.00000 0.00202 0.00256 -1.07270 D38 -0.01924 0.00453 0.00000 0.05051 0.05055 0.03131 D39 3.12725 -0.00628 0.00000 0.01149 0.01192 3.13917 D40 1.56745 0.00541 0.00000 0.04755 0.04777 1.61523 D41 2.62347 0.01662 0.00000 0.09605 0.09577 2.71924 D42 -0.51322 0.00582 0.00000 0.05702 0.05714 -0.45608 Item Value Threshold Converged? Maximum Force 0.034866 0.000450 NO RMS Force 0.012500 0.000300 NO Maximum Displacement 0.147072 0.001800 NO RMS Displacement 0.048563 0.001200 NO Predicted change in Energy=-3.212394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277491 -1.623519 0.805487 2 6 0 0.550988 -1.392733 -0.329864 3 6 0 1.703361 -0.557567 -0.386400 4 6 0 -1.703361 0.557567 0.386400 5 6 0 -0.550988 1.392733 0.329864 6 6 0 0.277491 1.623519 -0.805487 7 1 0 -1.091536 -2.307266 0.577031 8 1 0 0.049227 -1.527154 -1.283982 9 1 0 -0.049227 1.527154 1.283982 10 1 0 0.163257 1.233784 -1.810660 11 1 0 1.091536 2.307266 -0.577031 12 1 0 -0.163257 -1.233784 1.810660 13 1 0 2.154159 -0.560667 -1.375917 14 1 0 2.157690 0.015183 0.414136 15 1 0 -2.157690 -0.015183 -0.414136 16 1 0 -2.154159 0.560667 1.375917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424311 0.000000 3 C 2.545706 1.424311 0.000000 4 C 2.639293 3.065744 3.666946 0.000000 5 C 3.065744 3.067313 3.065744 1.424311 0.000000 6 C 3.666946 3.065744 2.639293 2.545706 1.424311 7 H 1.087369 2.087275 3.435272 2.935632 3.747436 8 H 2.117053 1.086358 2.117053 3.194965 3.389764 9 H 3.194965 3.389764 3.194965 2.117053 1.086358 10 H 3.899059 3.040014 2.758509 2.961183 2.262135 11 H 4.385962 3.747436 2.935632 3.435272 2.087275 12 H 1.084120 2.262135 2.961183 2.758509 3.040014 13 H 3.435272 2.087275 1.087369 4.385962 3.747436 14 H 2.961183 2.262135 1.084120 3.899059 3.040014 15 H 2.758509 3.040014 3.899059 1.084120 2.262135 16 H 2.935632 3.747436 4.385962 1.087369 2.087275 6 7 8 9 10 6 C 0.000000 7 H 4.385962 0.000000 8 H 3.194965 2.318035 0.000000 9 H 2.117053 4.035960 3.991609 0.000000 10 H 1.084120 4.451361 2.813037 3.115770 0.000000 11 H 1.087369 5.233696 4.035960 2.318035 1.880400 12 H 3.899059 1.880400 3.115770 2.813037 4.394253 13 H 2.935632 4.171228 2.318035 4.035960 2.715280 14 H 2.758509 3.997221 3.115770 2.813037 3.226836 15 H 2.961183 2.715280 2.813037 3.115770 2.982783 16 H 3.435272 3.161080 4.035960 2.318035 3.997221 11 12 13 14 15 11 H 0.000000 12 H 4.451361 0.000000 13 H 3.161080 3.997221 0.000000 14 H 2.715280 2.982783 1.880400 0.000000 15 H 3.997221 3.226836 4.451361 4.394253 0.000000 16 H 4.171228 2.715280 5.233696 4.451361 1.880400 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 1.319647 -1.272853 2 6 0 -0.634540 1.396231 0.000000 3 6 0 0.000000 1.319647 1.272853 4 6 0 0.000000 -1.319647 -1.272853 5 6 0 0.634540 -1.396231 0.000000 6 6 0 0.000000 -1.319647 1.272853 7 1 0 -0.716850 1.408628 -2.085614 8 1 0 -1.675283 1.084740 0.000000 9 1 0 1.675283 -1.084740 0.000000 10 1 0 -1.057074 -1.218898 1.491391 11 1 0 0.716850 -1.408628 2.085614 12 1 0 1.057074 1.218898 -1.491391 13 1 0 -0.716850 1.408628 2.085614 14 1 0 1.057074 1.218898 1.491391 15 1 0 -1.057074 -1.218898 -1.491391 16 1 0 0.716850 -1.408628 -2.085614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1498770 2.9968939 1.9788418 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 215.4089861273 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001693 Ang= -0.19 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) = -231.533990182 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 -0.006065323 0.023361674 -0.050138743 2 6 0.006140703 0.042206281 0.047952295 3 6 -0.050475926 -0.000536917 -0.023416706 4 6 0.050475926 0.000536917 0.023416706 5 6 -0.006140703 -0.042206281 -0.047952295 6 6 0.006065323 -0.023361674 0.050138743 7 1 0.001833938 0.007645973 0.015126448 8 1 0.014219904 -0.021477989 0.004424095 9 1 -0.014219904 0.021477989 -0.004424095 10 1 -0.011635363 0.013641443 0.009631996 11 1 -0.001833938 -0.007645973 -0.015126448 12 1 0.011635363 -0.013641443 -0.009631996 13 1 0.005652220 0.009700698 0.012828973 14 1 -0.000583031 -0.020216504 -0.002280139 15 1 0.000583031 0.020216504 0.002280139 16 1 -0.005652220 -0.009700698 -0.012828973 ------------------------------------------------------------------- Cartesian Forces: Max 0.050475926 RMS 0.022734190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025953850 RMS 0.009673023 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 0.01625 0.01684 Eigenvalues --- 0.01707 0.02116 0.02258 0.02278 0.02296 Eigenvalues --- 0.02874 0.02891 0.03102 0.03539 0.06170 Eigenvalues --- 0.06614 0.10204 0.10237 0.10408 0.11365 Eigenvalues --- 0.11895 0.12604 0.13564 0.13712 0.14770 Eigenvalues --- 0.14790 0.17650 0.21670 0.34414 0.34438 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34597 0.34625 0.35693 0.37316 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D10 D25 1 0.22807 0.22807 0.22270 0.22270 0.22270 D9 D30 D11 D26 D15 1 0.22270 0.21923 0.21923 0.21923 0.21923 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03731 -0.03731 0.00000 0.01684 2 R2 -0.65841 0.65841 -0.01858 0.00494 3 R3 0.00177 -0.00177 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01625 5 R5 -0.03731 0.03731 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01256 0.01707 7 R7 0.65841 -0.65841 0.00135 0.02116 8 R8 -0.00177 0.00177 0.00000 0.02258 9 R9 -0.00131 0.00131 0.00000 0.02278 10 R10 -0.03731 0.03731 0.00000 0.02296 11 R11 -0.00131 0.00131 0.00000 0.02874 12 R12 -0.00177 0.00177 -0.00110 0.02891 13 R13 0.03731 -0.03731 0.00000 0.03102 14 R14 0.00000 0.00000 0.00000 0.03539 15 R15 0.00131 -0.00131 0.02103 0.06170 16 R16 0.00177 -0.00177 0.00000 0.06614 17 A1 0.07909 -0.07909 0.00000 0.10204 18 A2 0.00936 -0.00936 0.01143 0.10237 19 A3 0.00448 -0.00448 0.00000 0.10408 20 A4 -0.01581 0.01581 0.00000 0.11365 21 A5 -0.00697 0.00697 0.00000 0.11895 22 A6 -0.01556 0.01556 0.00000 0.12604 23 A7 0.00000 0.00000 -0.00466 0.13564 24 A8 0.01139 -0.01139 0.00000 0.13712 25 A9 -0.01139 0.01139 0.00000 0.14770 26 A10 -0.07909 0.07909 0.00000 0.14790 27 A11 -0.00936 0.00936 0.00000 0.17650 28 A12 -0.00448 0.00448 0.00625 0.21670 29 A13 0.01581 -0.01581 -0.00859 0.34414 30 A14 0.00697 -0.00697 0.00000 0.34438 31 A15 0.01556 -0.01556 0.00000 0.34439 32 A16 -0.07909 0.07909 0.00000 0.34439 33 A17 0.00697 -0.00697 0.00000 0.34441 34 A18 0.01581 -0.01581 0.00000 0.34441 35 A19 -0.00448 0.00448 0.00000 0.34441 36 A20 -0.00936 0.00936 -0.01028 0.34521 37 A21 0.01556 -0.01556 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00975 0.34625 39 A23 -0.01139 0.01139 -0.02538 0.35693 40 A24 0.01139 -0.01139 0.00000 0.37316 41 A25 0.07909 -0.07909 0.00000 0.39081 42 A26 -0.00697 0.00697 0.00000 0.39081 43 A27 -0.01581 0.01581 0.000001000.00000 44 A28 0.00448 -0.00448 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01556 0.01556 0.000001000.00000 47 D1 0.07070 -0.07070 0.000001000.00000 48 D2 0.07321 -0.07321 0.000001000.00000 49 D3 0.05060 -0.05060 0.000001000.00000 50 D4 0.05311 -0.05311 0.000001000.00000 51 D5 -0.01014 0.01014 0.000001000.00000 52 D6 -0.00763 0.00763 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03626 -0.03626 0.000001000.00000 55 D9 0.07705 -0.07705 0.000001000.00000 56 D10 -0.07705 0.07705 0.000001000.00000 57 D11 -0.04080 0.04080 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03626 0.03626 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04080 -0.04080 0.000001000.00000 62 D16 0.07070 -0.07070 0.000001000.00000 63 D17 0.05060 -0.05060 0.000001000.00000 64 D18 -0.01014 0.01014 0.000001000.00000 65 D19 0.07321 -0.07321 0.000001000.00000 66 D20 0.05311 -0.05311 0.000001000.00000 67 D21 -0.00763 0.00763 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03626 -0.03626 0.000001000.00000 70 D24 0.07705 -0.07705 0.000001000.00000 71 D25 -0.07705 0.07705 0.000001000.00000 72 D26 -0.04080 0.04080 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03626 0.03626 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04080 -0.04080 0.000001000.00000 77 D31 -0.07070 0.07070 0.000001000.00000 78 D32 -0.07321 0.07321 0.000001000.00000 79 D33 0.01014 -0.01014 0.000001000.00000 80 D34 0.00763 -0.00763 0.000001000.00000 81 D35 -0.05060 0.05060 0.000001000.00000 82 D36 -0.05311 0.05311 0.000001000.00000 83 D37 -0.07070 0.07070 0.000001000.00000 84 D38 0.01014 -0.01014 0.000001000.00000 85 D39 -0.05060 0.05060 0.000001000.00000 86 D40 -0.07321 0.07321 0.000001000.00000 87 D41 0.00763 -0.00763 0.000001000.00000 88 D42 -0.05311 0.05311 0.000001000.00000 RFO step: Lambda0=1.684070228D-02 Lambda=-2.44832682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04493199 RMS(Int)= 0.00075924 Iteration 2 RMS(Cart)= 0.00071420 RMS(Int)= 0.00025986 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025986 ClnCor: largest displacement from symmetrization is 2.98D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69156 -0.02534 0.00000 -0.02586 -0.02628 2.66528 R2 6.92952 -0.02595 0.00000 -0.19362 -0.19337 6.73616 R3 2.05483 -0.00936 0.00000 -0.00796 -0.00796 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69156 -0.02534 0.00000 -0.02590 -0.02628 2.66528 R6 2.05292 -0.00780 0.00000 -0.00424 -0.00424 2.04868 R7 6.92952 -0.02595 0.00000 -0.19307 -0.19337 6.73616 R8 2.05483 -0.00936 0.00000 -0.00797 -0.00796 2.04687 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69156 -0.02534 0.00000 -0.02590 -0.02628 2.66528 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05483 -0.00936 0.00000 -0.00797 -0.00796 2.04687 R13 2.69156 -0.02534 0.00000 -0.02586 -0.02628 2.66528 R14 2.05292 -0.00780 0.00000 -0.00424 -0.00424 2.04868 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05483 -0.00936 0.00000 -0.00796 -0.00796 2.04687 A1 0.94997 0.00119 0.00000 -0.00948 -0.00971 0.94026 A2 1.94967 0.01021 0.00000 0.03346 0.03328 1.98295 A3 2.23895 -0.00741 0.00000 -0.02729 -0.02760 2.21135 A4 2.18683 0.00566 0.00000 0.02553 0.02550 2.21233 A5 1.64392 -0.00077 0.00000 0.01249 0.01260 1.65652 A6 2.09409 -0.00308 0.00000 -0.00769 -0.00840 2.08569 A7 2.21088 0.00897 0.00000 -0.00252 -0.00303 2.20786 A8 1.99477 -0.00248 0.00000 0.00533 0.00543 2.00019 A9 1.99477 -0.00248 0.00000 0.00532 0.00543 2.00019 A10 0.94997 0.00119 0.00000 -0.00955 -0.00971 0.94026 A11 1.94967 0.01021 0.00000 0.03345 0.03328 1.98295 A12 2.23895 -0.00741 0.00000 -0.02730 -0.02760 2.21135 A13 2.18683 0.00566 0.00000 0.02554 0.02550 2.21233 A14 1.64392 -0.00077 0.00000 0.01250 0.01260 1.65652 A15 2.09409 -0.00308 0.00000 -0.00768 -0.00840 2.08569 A16 0.94997 0.00119 0.00000 -0.00955 -0.00971 0.94026 A17 1.64392 -0.00077 0.00000 0.01250 0.01260 1.65652 A18 2.18683 0.00566 0.00000 0.02554 0.02550 2.21233 A19 2.23895 -0.00741 0.00000 -0.02730 -0.02760 2.21135 A20 1.94967 0.01021 0.00000 0.03345 0.03328 1.98295 A21 2.09409 -0.00308 0.00000 -0.00768 -0.00840 2.08569 A22 2.21088 0.00897 0.00000 -0.00252 -0.00303 2.20786 A23 1.99477 -0.00248 0.00000 0.00532 0.00543 2.00019 A24 1.99477 -0.00248 0.00000 0.00533 0.00543 2.00019 A25 0.94997 0.00119 0.00000 -0.00948 -0.00971 0.94026 A26 1.64392 -0.00077 0.00000 0.01249 0.01260 1.65652 A27 2.18683 0.00566 0.00000 0.02553 0.02550 2.21233 A28 2.23895 -0.00741 0.00000 -0.02729 -0.02760 2.21135 A29 1.94967 0.01021 0.00000 0.03346 0.03328 1.98295 A30 2.09409 -0.00308 0.00000 -0.00769 -0.00840 2.08569 D1 1.07270 0.00396 0.00000 -0.01998 -0.02042 1.05229 D2 -1.61523 -0.00540 0.00000 -0.04266 -0.04287 -1.65810 D3 -3.13917 0.00490 0.00000 -0.00914 -0.00944 3.13457 D4 0.45608 -0.00446 0.00000 -0.03182 -0.03189 0.42419 D5 -0.03131 -0.00505 0.00000 -0.06275 -0.06268 -0.09399 D6 -2.71924 -0.01440 0.00000 -0.08543 -0.08513 -2.80437 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.77943 0.01021 0.00000 0.04349 0.04372 0.82315 D9 -1.51992 0.01126 0.00000 0.02315 0.02301 -1.49691 D10 1.51992 -0.01126 0.00000 -0.02315 -0.02301 1.49691 D11 -0.84224 -0.00105 0.00000 0.02034 0.02071 -0.82154 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.77943 -0.01021 0.00000 -0.04349 -0.04372 -0.82315 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.84224 0.00105 0.00000 -0.02034 -0.02071 0.82154 D16 -1.07270 -0.00396 0.00000 0.02004 0.02042 -1.05229 D17 3.13917 -0.00490 0.00000 0.00918 0.00944 -3.13457 D18 0.03131 0.00505 0.00000 0.06274 0.06268 0.09399 D19 1.61523 0.00540 0.00000 0.04272 0.04287 1.65810 D20 -0.45608 0.00446 0.00000 0.03186 0.03189 -0.42419 D21 2.71924 0.01440 0.00000 0.08542 0.08513 2.80437 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77943 -0.01021 0.00000 -0.04346 -0.04372 -0.82315 D24 1.51992 -0.01126 0.00000 -0.02309 -0.02301 1.49691 D25 -1.51992 0.01126 0.00000 0.02309 0.02301 -1.49691 D26 0.84224 0.00105 0.00000 -0.02037 -0.02071 0.82154 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77943 0.01021 0.00000 0.04346 0.04372 0.82315 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84224 -0.00105 0.00000 0.02037 0.02071 -0.82154 D31 1.07270 0.00396 0.00000 -0.02004 -0.02042 1.05229 D32 -1.61523 -0.00540 0.00000 -0.04272 -0.04287 -1.65810 D33 -0.03131 -0.00505 0.00000 -0.06274 -0.06268 -0.09399 D34 -2.71924 -0.01440 0.00000 -0.08542 -0.08513 -2.80437 D35 -3.13917 0.00490 0.00000 -0.00918 -0.00944 3.13457 D36 0.45608 -0.00446 0.00000 -0.03186 -0.03189 0.42419 D37 -1.07270 -0.00396 0.00000 0.01998 0.02042 -1.05229 D38 0.03131 0.00505 0.00000 0.06275 0.06268 0.09399 D39 3.13917 -0.00490 0.00000 0.00914 0.00944 -3.13457 D40 1.61523 0.00540 0.00000 0.04266 0.04287 1.65810 D41 2.71924 0.01440 0.00000 0.08543 0.08513 2.80437 D42 -0.45608 0.00446 0.00000 0.03182 0.03189 -0.42419 Item Value Threshold Converged? Maximum Force 0.025954 0.000450 NO RMS Force 0.009673 0.000300 NO Maximum Displacement 0.128941 0.001800 NO RMS Displacement 0.045048 0.001200 NO Predicted change in Energy=-2.445545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298296 -1.569047 0.791037 2 6 0 0.525046 -1.347421 -0.332455 3 6 0 1.661725 -0.514305 -0.388315 4 6 0 -1.661725 0.514305 0.388315 5 6 0 -0.525046 1.347421 0.332455 6 6 0 0.298296 1.569047 -0.791037 7 1 0 -1.121899 -2.245732 0.598684 8 1 0 0.039596 -1.513214 -1.287522 9 1 0 -0.039596 1.513214 1.287522 10 1 0 0.136115 1.199514 -1.793670 11 1 0 1.121899 2.245732 -0.598684 12 1 0 -0.136115 -1.199514 1.793670 13 1 0 2.136242 -0.492435 -1.361752 14 1 0 2.117254 0.013087 0.437808 15 1 0 -2.117254 -0.013087 -0.437808 16 1 0 -2.136242 0.492435 1.361752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410406 0.000000 3 C 2.518936 1.410406 0.000000 4 C 2.522198 2.960997 3.564620 0.000000 5 C 2.960997 2.967655 2.960997 1.410406 0.000000 6 C 3.564620 2.960997 2.522198 2.518936 1.410406 7 H 1.083155 2.094376 3.423532 2.820190 3.652104 8 H 2.106584 1.084113 2.106584 3.132692 3.335623 9 H 3.132692 3.335623 3.132692 2.106584 1.084113 10 H 3.812395 2.961975 2.690666 2.909090 2.231461 11 H 4.301258 3.652104 2.820190 3.423532 2.094376 12 H 1.080800 2.231461 2.909090 2.690666 2.961975 13 H 3.423532 2.094376 1.083155 4.301258 3.652104 14 H 2.909090 2.231461 1.080800 3.812395 2.961975 15 H 2.690666 2.961975 3.812395 1.080800 2.231461 16 H 2.820190 3.652104 4.301258 1.083155 2.094376 6 7 8 9 10 6 C 0.000000 7 H 4.301258 0.000000 8 H 3.132692 2.333115 0.000000 9 H 2.106584 3.971845 3.974467 0.000000 10 H 1.080800 4.379004 2.761231 3.102100 0.000000 11 H 1.083155 5.161547 3.971845 2.333115 1.869313 12 H 3.812395 1.869313 3.102100 2.761231 4.324171 13 H 2.820190 4.187224 2.333115 3.971845 2.655137 14 H 2.690666 3.952247 3.102100 2.761231 3.211233 15 H 2.909090 2.655137 2.761231 3.102100 2.895935 16 H 3.423532 3.018065 3.971845 2.333115 3.952247 11 12 13 14 15 11 H 0.000000 12 H 4.379004 0.000000 13 H 3.018065 3.952247 0.000000 14 H 2.655137 2.895935 1.869313 0.000000 15 H 3.952247 3.211233 4.379004 4.324171 0.000000 16 H 4.187224 2.655137 5.161547 4.379004 1.869313 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 1.261099 -1.259468 2 6 0 -0.629411 1.343721 0.000000 3 6 0 0.000000 1.261099 1.259468 4 6 0 0.000000 -1.261099 -1.259468 5 6 0 0.629411 -1.343721 0.000000 6 6 0 0.000000 -1.261099 1.259468 7 1 0 -0.685956 1.344115 -2.093612 8 1 0 -1.677282 1.065750 0.000000 9 1 0 1.677282 -1.065750 0.000000 10 1 0 -1.062682 -1.203624 1.447967 11 1 0 0.685956 -1.344115 2.093612 12 1 0 1.062682 1.203624 -1.447967 13 1 0 -0.685956 1.344115 2.093612 14 1 0 1.062682 1.203624 1.447967 15 1 0 -1.062682 -1.203624 -1.447967 16 1 0 0.685956 -1.344115 -2.093612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2253905 3.2248839 2.0915223 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 219.2457413683 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001582 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) = -231.558096866 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 -0.007379294 0.023813741 -0.040218254 2 6 0.005484922 0.029816214 0.035781487 3 6 -0.043265105 0.004502579 -0.018625618 4 6 0.043265105 -0.004502579 0.018625618 5 6 -0.005484922 -0.029816214 -0.035781487 6 6 0.007379294 -0.023813741 0.040218254 7 1 0.001708859 0.005374900 0.012210682 8 1 0.012306912 -0.018884936 0.003563875 9 1 -0.012306912 0.018884936 -0.003563875 10 1 -0.009567453 0.012383194 0.007212099 11 1 -0.001708859 -0.005374900 -0.012210682 12 1 0.009567453 -0.012383194 -0.007212099 13 1 0.005034027 0.007164266 0.010209916 14 1 0.000796409 -0.017103140 -0.001934527 15 1 -0.000796409 0.017103140 0.001934527 16 1 -0.005034027 -0.007164266 -0.010209916 ------------------------------------------------------------------- Cartesian Forces: Max 0.043265105 RMS 0.018432229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021803254 RMS 0.007622714 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 0.00697 0.00937 0.01564 0.01619 Eigenvalues --- 0.01657 0.02191 0.02240 0.02258 0.02258 Eigenvalues --- 0.02784 0.02823 0.03053 0.03501 0.06445 Eigenvalues --- 0.06618 0.10050 0.10110 0.10285 0.11425 Eigenvalues --- 0.11840 0.12567 0.13527 0.13695 0.14859 Eigenvalues --- 0.14876 0.17651 0.21639 0.34425 0.34438 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34597 0.34625 0.35597 0.37239 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D10 1 0.22902 0.22902 0.22214 0.22214 0.22214 D24 D26 D15 D30 D11 1 0.22214 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 0.03645 -0.03645 0.00000 0.01657 2 R2 -0.65781 0.65781 -0.01705 0.00697 3 R3 0.00177 -0.00177 0.00000 0.00937 4 R4 0.00130 -0.00130 0.00792 0.01564 5 R5 -0.03645 0.03645 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65781 -0.65781 -0.00302 0.02191 8 R8 -0.00177 0.00177 0.00000 0.02240 9 R9 -0.00130 0.00130 0.00000 0.02258 10 R10 -0.03645 0.03645 0.00000 0.02258 11 R11 -0.00130 0.00130 0.00000 0.02784 12 R12 -0.00177 0.00177 -0.00117 0.02823 13 R13 0.03645 -0.03645 0.00000 0.03053 14 R14 0.00000 0.00000 0.00000 0.03501 15 R15 0.00130 -0.00130 0.00000 0.06445 16 R16 0.00177 -0.00177 -0.01797 0.06618 17 A1 0.07808 -0.07808 0.00811 0.10050 18 A2 0.00889 -0.00889 0.00000 0.10110 19 A3 0.00228 -0.00228 0.00000 0.10285 20 A4 -0.01705 0.01705 0.00000 0.11425 21 A5 -0.00391 0.00391 0.00000 0.11840 22 A6 -0.01561 0.01561 0.00000 0.12567 23 A7 0.00000 0.00000 -0.00339 0.13527 24 A8 0.01029 -0.01029 0.00000 0.13695 25 A9 -0.01029 0.01029 0.00000 0.14859 26 A10 -0.07808 0.07808 0.00000 0.14876 27 A11 -0.00889 0.00889 0.00000 0.17651 28 A12 -0.00228 0.00228 0.00420 0.21639 29 A13 0.01705 -0.01705 -0.00545 0.34425 30 A14 0.00391 -0.00391 0.00000 0.34438 31 A15 0.01561 -0.01561 0.00000 0.34439 32 A16 -0.07808 0.07808 0.00000 0.34439 33 A17 0.00391 -0.00391 0.00000 0.34441 34 A18 0.01705 -0.01705 0.00000 0.34441 35 A19 -0.00228 0.00228 0.00000 0.34441 36 A20 -0.00889 0.00889 -0.00773 0.34518 37 A21 0.01561 -0.01561 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00685 0.34625 39 A23 -0.01029 0.01029 -0.01898 0.35597 40 A24 0.01029 -0.01029 0.00000 0.37239 41 A25 0.07808 -0.07808 0.00000 0.39081 42 A26 -0.00391 0.00391 0.00000 0.39081 43 A27 -0.01705 0.01705 0.000001000.00000 44 A28 0.00228 -0.00228 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07126 -0.07126 0.000001000.00000 48 D2 0.07342 -0.07342 0.000001000.00000 49 D3 0.05198 -0.05198 0.000001000.00000 50 D4 0.05415 -0.05415 0.000001000.00000 51 D5 -0.00918 0.00918 0.000001000.00000 52 D6 -0.00701 0.00701 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03702 -0.03702 0.000001000.00000 55 D9 0.07842 -0.07842 0.000001000.00000 56 D10 -0.07842 0.07842 0.000001000.00000 57 D11 -0.04140 0.04140 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03702 0.03702 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04140 -0.04140 0.000001000.00000 62 D16 0.07126 -0.07126 0.000001000.00000 63 D17 0.05198 -0.05198 0.000001000.00000 64 D18 -0.00918 0.00918 0.000001000.00000 65 D19 0.07342 -0.07342 0.000001000.00000 66 D20 0.05415 -0.05415 0.000001000.00000 67 D21 -0.00701 0.00701 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03702 -0.03702 0.000001000.00000 70 D24 0.07842 -0.07842 0.000001000.00000 71 D25 -0.07842 0.07842 0.000001000.00000 72 D26 -0.04140 0.04140 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03702 0.03702 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04140 -0.04140 0.000001000.00000 77 D31 -0.07126 0.07126 0.000001000.00000 78 D32 -0.07342 0.07342 0.000001000.00000 79 D33 0.00918 -0.00918 0.000001000.00000 80 D34 0.00701 -0.00701 0.000001000.00000 81 D35 -0.05198 0.05198 0.000001000.00000 82 D36 -0.05415 0.05415 0.000001000.00000 83 D37 -0.07126 0.07126 0.000001000.00000 84 D38 0.00918 -0.00918 0.000001000.00000 85 D39 -0.05198 0.05198 0.000001000.00000 86 D40 -0.07342 0.07342 0.000001000.00000 87 D41 0.00701 -0.00701 0.000001000.00000 88 D42 -0.05415 0.05415 0.000001000.00000 RFO step: Lambda0=1.656932854D-02 Lambda=-1.90508202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.04040923 RMS(Int)= 0.00106327 Iteration 2 RMS(Cart)= 0.00097449 RMS(Int)= 0.00043898 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043898 ClnCor: largest displacement from symmetrization is 3.11D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66528 -0.01827 0.00000 -0.02030 -0.02063 2.64465 R2 6.73616 -0.02180 0.00000 -0.19029 -0.19004 6.54612 R3 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R4 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R5 2.66528 -0.01827 0.00000 -0.02031 -0.02063 2.64465 R6 2.04868 -0.00576 0.00000 -0.00323 -0.00323 2.04545 R7 6.73616 -0.02180 0.00000 -0.19023 -0.19004 6.54612 R8 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R9 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R10 2.66528 -0.01827 0.00000 -0.02031 -0.02063 2.64465 R11 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R12 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R13 2.66528 -0.01827 0.00000 -0.02030 -0.02063 2.64465 R14 2.04868 -0.00576 0.00000 -0.00323 -0.00323 2.04545 R15 2.04242 -0.00949 0.00000 -0.00525 -0.00525 2.03717 R16 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 A1 0.94026 0.00130 0.00000 -0.00053 -0.00071 0.93955 A2 1.98295 0.00816 0.00000 0.03169 0.03107 2.01403 A3 2.21135 -0.00602 0.00000 -0.02725 -0.02805 2.18330 A4 2.21233 0.00550 0.00000 0.03922 0.03888 2.25121 A5 1.65652 -0.00064 0.00000 0.01298 0.01305 1.66957 A6 2.08569 -0.00283 0.00000 -0.01048 -0.01186 2.07383 A7 2.20786 0.00562 0.00000 -0.00678 -0.00720 2.20065 A8 2.00019 -0.00143 0.00000 0.00578 0.00593 2.00612 A9 2.00019 -0.00143 0.00000 0.00578 0.00593 2.00612 A10 0.94026 0.00130 0.00000 -0.00054 -0.00071 0.93955 A11 1.98295 0.00816 0.00000 0.03169 0.03107 2.01403 A12 2.21135 -0.00602 0.00000 -0.02725 -0.02805 2.18330 A13 2.21233 0.00550 0.00000 0.03923 0.03888 2.25121 A14 1.65652 -0.00064 0.00000 0.01298 0.01305 1.66957 A15 2.08569 -0.00283 0.00000 -0.01048 -0.01186 2.07383 A16 0.94026 0.00130 0.00000 -0.00054 -0.00071 0.93955 A17 1.65652 -0.00064 0.00000 0.01298 0.01305 1.66957 A18 2.21233 0.00550 0.00000 0.03923 0.03888 2.25121 A19 2.21135 -0.00602 0.00000 -0.02725 -0.02805 2.18330 A20 1.98295 0.00816 0.00000 0.03169 0.03107 2.01403 A21 2.08569 -0.00283 0.00000 -0.01048 -0.01186 2.07383 A22 2.20786 0.00562 0.00000 -0.00678 -0.00720 2.20065 A23 2.00019 -0.00143 0.00000 0.00578 0.00593 2.00612 A24 2.00019 -0.00143 0.00000 0.00578 0.00593 2.00612 A25 0.94026 0.00130 0.00000 -0.00053 -0.00071 0.93955 A26 1.65652 -0.00064 0.00000 0.01298 0.01305 1.66957 A27 2.21233 0.00550 0.00000 0.03922 0.03888 2.25121 A28 2.21135 -0.00602 0.00000 -0.02725 -0.02805 2.18330 A29 1.98295 0.00816 0.00000 0.03169 0.03107 2.01403 A30 2.08569 -0.00283 0.00000 -0.01048 -0.01186 2.07383 D1 1.05229 0.00167 0.00000 -0.04035 -0.04084 1.01144 D2 -1.65810 -0.00535 0.00000 -0.05521 -0.05557 -1.71366 D3 3.13457 0.00379 0.00000 -0.01045 -0.01062 3.12395 D4 0.42419 -0.00323 0.00000 -0.02532 -0.02534 0.39884 D5 -0.09399 -0.00559 0.00000 -0.09267 -0.09241 -0.18640 D6 -2.80437 -0.01261 0.00000 -0.10753 -0.10714 -2.91151 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82315 0.00832 0.00000 0.04862 0.04897 0.87212 D9 -1.49691 0.00877 0.00000 0.01809 0.01802 -1.47890 D10 1.49691 -0.00877 0.00000 -0.01809 -0.01802 1.47890 D11 -0.82154 -0.00045 0.00000 0.03053 0.03096 -0.79058 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82315 -0.00832 0.00000 -0.04862 -0.04897 -0.87212 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82154 0.00045 0.00000 -0.03053 -0.03096 0.79058 D16 -1.05229 -0.00167 0.00000 0.04035 0.04084 -1.01144 D17 -3.13457 -0.00379 0.00000 0.01046 0.01062 -3.12395 D18 0.09399 0.00559 0.00000 0.09267 0.09241 0.18640 D19 1.65810 0.00535 0.00000 0.05522 0.05557 1.71366 D20 -0.42419 0.00323 0.00000 0.02533 0.02534 -0.39884 D21 2.80437 0.01261 0.00000 0.10753 0.10714 2.91151 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82315 -0.00832 0.00000 -0.04861 -0.04897 -0.87212 D24 1.49691 -0.00877 0.00000 -0.01808 -0.01802 1.47890 D25 -1.49691 0.00877 0.00000 0.01808 0.01802 -1.47890 D26 0.82154 0.00045 0.00000 -0.03053 -0.03096 0.79058 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82315 0.00832 0.00000 0.04861 0.04897 0.87212 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.82154 -0.00045 0.00000 0.03053 0.03096 -0.79058 D31 1.05229 0.00167 0.00000 -0.04035 -0.04084 1.01144 D32 -1.65810 -0.00535 0.00000 -0.05522 -0.05557 -1.71366 D33 -0.09399 -0.00559 0.00000 -0.09267 -0.09241 -0.18640 D34 -2.80437 -0.01261 0.00000 -0.10753 -0.10714 -2.91151 D35 3.13457 0.00379 0.00000 -0.01046 -0.01062 3.12395 D36 0.42419 -0.00323 0.00000 -0.02533 -0.02534 0.39884 D37 -1.05229 -0.00167 0.00000 0.04035 0.04084 -1.01144 D38 0.09399 0.00559 0.00000 0.09267 0.09241 0.18640 D39 -3.13457 -0.00379 0.00000 0.01045 0.01062 -3.12395 D40 1.65810 0.00535 0.00000 0.05521 0.05557 1.71366 D41 2.80437 0.01261 0.00000 0.10753 0.10714 2.91151 D42 -0.42419 0.00323 0.00000 0.02532 0.02534 -0.39884 Item Value Threshold Converged? Maximum Force 0.021803 0.000450 NO RMS Force 0.007623 0.000300 NO Maximum Displacement 0.109867 0.001800 NO RMS Displacement 0.040456 0.001200 NO Predicted change in Energy=-2.183720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322258 -1.516200 0.772794 2 6 0 0.503649 -1.314899 -0.338929 3 6 0 1.619050 -0.471527 -0.395299 4 6 0 -1.619050 0.471527 0.395299 5 6 0 -0.503649 1.314899 0.338929 6 6 0 0.322258 1.516200 -0.772794 7 1 0 -1.147921 -2.194835 0.619427 8 1 0 0.041541 -1.525077 -1.294899 9 1 0 -0.041541 1.525077 1.294899 10 1 0 0.110348 1.173110 -1.772553 11 1 0 1.147921 2.194835 -0.619427 12 1 0 -0.110348 -1.173110 1.772553 13 1 0 2.123678 -0.434295 -1.349107 14 1 0 2.079227 0.005162 0.455077 15 1 0 -2.079227 -0.005162 -0.455077 16 1 0 -2.123678 0.434295 1.349107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399490 0.000000 3 C 2.494887 1.399490 0.000000 4 C 2.403171 2.869888 3.464057 0.000000 5 C 2.869888 2.896545 2.869888 1.399490 0.000000 6 C 3.464057 2.869888 2.403171 2.494887 1.399490 7 H 1.079716 2.102479 3.414028 2.716925 3.579384 8 H 2.099472 1.082403 2.099472 3.098509 3.321459 9 H 3.098509 3.321459 3.098509 2.099472 1.082403 10 H 3.728045 2.898301 2.622564 2.860527 2.203509 11 H 4.227467 3.579384 2.716925 3.414028 2.102479 12 H 1.078023 2.203509 2.860527 2.622564 2.898301 13 H 3.414028 2.102479 1.079716 4.227467 3.579384 14 H 2.860527 2.203509 1.078023 3.728045 2.898301 15 H 2.622564 2.898301 3.728045 1.078023 2.203509 16 H 2.716925 3.579384 4.227467 1.079716 2.102479 6 7 8 9 10 6 C 0.000000 7 H 4.227467 0.000000 8 H 3.098509 2.351178 0.000000 9 H 2.099472 3.939300 4.002174 0.000000 10 H 1.078023 4.318316 2.741004 3.091312 0.000000 11 H 1.079716 5.106353 3.939300 2.351178 1.857465 12 H 3.728045 1.857465 3.091312 2.741004 4.256903 13 H 2.716925 4.204520 2.351178 3.939300 2.610854 14 H 2.622564 3.909153 3.091312 2.741004 3.194201 15 H 2.860527 2.610854 2.741004 3.091312 2.813948 16 H 3.414028 2.897733 3.939300 2.351178 3.909153 11 12 13 14 15 11 H 0.000000 12 H 4.318316 0.000000 13 H 2.897733 3.909153 0.000000 14 H 2.610854 2.813948 1.857465 0.000000 15 H 3.909153 3.194201 4.318316 4.256903 0.000000 16 H 4.204520 2.610854 5.106353 4.318316 1.857465 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 1.201585 -1.247443 2 6 0 -0.625723 1.306126 0.000000 3 6 0 0.000000 1.201585 1.247443 4 6 0 0.000000 -1.201585 -1.247443 5 6 0 0.625723 -1.306126 0.000000 6 6 0 0.000000 -1.201585 1.247443 7 1 0 -0.653199 1.293269 -2.102260 8 1 0 -1.684337 1.080443 0.000000 9 1 0 1.684337 -1.080443 0.000000 10 1 0 -1.066082 -1.189201 1.406974 11 1 0 0.653199 -1.293269 2.102260 12 1 0 1.066082 1.189201 -1.406974 13 1 0 -0.653199 1.293269 2.102260 14 1 0 1.066082 1.189201 1.406974 15 1 0 -1.066082 -1.189201 -1.406974 16 1 0 0.653199 -1.293269 -2.102260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2976769 3.4506452 2.1987727 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 222.7849215475 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000426 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) = -231.579518258 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 -0.007068894 0.022019028 -0.030410302 2 6 0.004311833 0.018372799 0.023597570 3 6 -0.035014827 0.006980538 -0.013595123 4 6 0.035014827 -0.006980538 0.013595123 5 6 -0.004311833 -0.018372799 -0.023597570 6 6 0.007068894 -0.022019028 0.030410302 7 1 0.001434004 0.003483843 0.009252977 8 1 0.010259106 -0.015570543 0.003124725 9 1 -0.010259106 0.015570543 -0.003124725 10 1 -0.007287582 0.010401403 0.005096889 11 1 -0.001434004 -0.003483843 -0.009252977 12 1 0.007287582 -0.010401403 -0.005096889 13 1 0.004169237 0.004955748 0.007607176 14 1 0.001527073 -0.013501295 -0.001630768 15 1 -0.001527073 0.013501295 0.001630768 16 1 -0.004169237 -0.004955748 -0.007607176 ------------------------------------------------------------------- Cartesian Forces: Max 0.035014827 RMS 0.014088727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016788190 RMS 0.005713848 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 0.00884 0.00921 0.01517 0.01618 Eigenvalues --- 0.01625 0.02204 0.02215 0.02220 0.02222 Eigenvalues --- 0.02675 0.02750 0.03042 0.03477 0.06251 Eigenvalues --- 0.06900 0.09771 0.09983 0.10034 0.11670 Eigenvalues --- 0.11714 0.12473 0.13438 0.13656 0.14904 Eigenvalues --- 0.14920 0.17689 0.21616 0.34431 0.34438 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34597 0.34623 0.35494 0.37212 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D10 D24 D9 1 0.23101 0.23101 0.22175 0.22175 0.22175 D25 D11 D30 D15 D26 1 0.22175 0.22021 0.22021 0.22021 0.22021 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03529 -0.03529 0.00000 0.01625 2 R2 -0.65759 0.65759 -0.01451 0.00884 3 R3 0.00177 -0.00177 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00506 0.01517 5 R5 -0.03529 0.03529 0.00000 0.01618 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65759 -0.65759 0.00000 0.02204 8 R8 -0.00177 0.00177 0.00000 0.02215 9 R9 -0.00130 0.00130 -0.00279 0.02220 10 R10 -0.03529 0.03529 0.00000 0.02222 11 R11 -0.00130 0.00130 0.00000 0.02675 12 R12 -0.00177 0.00177 -0.00063 0.02750 13 R13 0.03529 -0.03529 0.00000 0.03042 14 R14 0.00000 0.00000 0.00000 0.03477 15 R15 0.00130 -0.00130 0.00000 0.06251 16 R16 0.00177 -0.00177 -0.01415 0.06900 17 A1 0.07697 -0.07697 0.00539 0.09771 18 A2 0.00778 -0.00778 0.00000 0.09983 19 A3 -0.00072 0.00072 0.00000 0.10034 20 A4 -0.01747 0.01747 0.00000 0.11670 21 A5 -0.00101 0.00101 0.00000 0.11714 22 A6 -0.01574 0.01574 0.00000 0.12473 23 A7 0.00000 0.00000 -0.00246 0.13438 24 A8 0.00979 -0.00979 0.00000 0.13656 25 A9 -0.00979 0.00979 0.00000 0.14904 26 A10 -0.07697 0.07697 0.00000 0.14920 27 A11 -0.00778 0.00778 0.00000 0.17689 28 A12 0.00072 -0.00072 0.00199 0.21616 29 A13 0.01747 -0.01747 -0.00321 0.34431 30 A14 0.00101 -0.00101 0.00000 0.34438 31 A15 0.01574 -0.01574 0.00000 0.34439 32 A16 -0.07697 0.07697 0.00000 0.34439 33 A17 0.00101 -0.00101 0.00000 0.34441 34 A18 0.01747 -0.01747 0.00000 0.34441 35 A19 0.00072 -0.00072 0.00000 0.34441 36 A20 -0.00778 0.00778 -0.00530 0.34519 37 A21 0.01574 -0.01574 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00465 0.34623 39 A23 -0.00979 0.00979 -0.01322 0.35494 40 A24 0.00979 -0.00979 0.00000 0.37212 41 A25 0.07697 -0.07697 0.00000 0.39081 42 A26 -0.00101 0.00101 0.00000 0.39081 43 A27 -0.01747 0.01747 0.000001000.00000 44 A28 -0.00072 0.00072 0.000001000.00000 45 A29 0.00778 -0.00778 0.000001000.00000 46 A30 -0.01574 0.01574 0.000001000.00000 47 D1 0.07059 -0.07059 0.000001000.00000 48 D2 0.07260 -0.07260 0.000001000.00000 49 D3 0.05322 -0.05322 0.000001000.00000 50 D4 0.05524 -0.05524 0.000001000.00000 51 D5 -0.00864 0.00864 0.000001000.00000 52 D6 -0.00662 0.00662 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.03739 0.000001000.00000 55 D9 0.08014 -0.08014 0.000001000.00000 56 D10 -0.08014 0.08014 0.000001000.00000 57 D11 -0.04275 0.04275 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.03739 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04275 -0.04275 0.000001000.00000 62 D16 0.07059 -0.07059 0.000001000.00000 63 D17 0.05322 -0.05322 0.000001000.00000 64 D18 -0.00864 0.00864 0.000001000.00000 65 D19 0.07260 -0.07260 0.000001000.00000 66 D20 0.05524 -0.05524 0.000001000.00000 67 D21 -0.00662 0.00662 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.03739 0.000001000.00000 70 D24 0.08014 -0.08014 0.000001000.00000 71 D25 -0.08014 0.08014 0.000001000.00000 72 D26 -0.04275 0.04275 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.03739 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04275 -0.04275 0.000001000.00000 77 D31 -0.07059 0.07059 0.000001000.00000 78 D32 -0.07260 0.07260 0.000001000.00000 79 D33 0.00864 -0.00864 0.000001000.00000 80 D34 0.00662 -0.00662 0.000001000.00000 81 D35 -0.05322 0.05322 0.000001000.00000 82 D36 -0.05524 0.05524 0.000001000.00000 83 D37 -0.07059 0.07059 0.000001000.00000 84 D38 0.00864 -0.00864 0.000001000.00000 85 D39 -0.05322 0.05322 0.000001000.00000 86 D40 -0.07260 0.07260 0.000001000.00000 87 D41 0.00662 -0.00662 0.000001000.00000 88 D42 -0.05524 0.05524 0.000001000.00000 RFO step: Lambda0=1.624714857D-02 Lambda=-1.37878130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03871697 RMS(Int)= 0.00149144 Iteration 2 RMS(Cart)= 0.00161219 RMS(Int)= 0.00064127 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00064127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064127 ClnCor: largest displacement from symmetrization is 7.87D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64465 -0.01239 0.00000 -0.01496 -0.01517 2.62949 R2 6.54612 -0.01679 0.00000 -0.18489 -0.18474 6.36138 R3 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R4 2.03717 -0.00660 0.00000 -0.00373 -0.00373 2.03344 R5 2.64465 -0.01239 0.00000 -0.01497 -0.01517 2.62949 R6 2.04545 -0.00412 0.00000 -0.00275 -0.00275 2.04269 R7 6.54612 -0.01679 0.00000 -0.18474 -0.18474 6.36138 R8 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R9 2.03717 -0.00660 0.00000 -0.00373 -0.00373 2.03344 R10 2.64465 -0.01239 0.00000 -0.01497 -0.01517 2.62949 R11 2.03717 -0.00660 0.00000 -0.00373 -0.00373 2.03344 R12 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R13 2.64465 -0.01239 0.00000 -0.01496 -0.01517 2.62949 R14 2.04545 -0.00412 0.00000 -0.00275 -0.00275 2.04269 R15 2.03717 -0.00660 0.00000 -0.00373 -0.00373 2.03344 R16 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 A1 0.93955 0.00182 0.00000 0.01244 0.01229 0.95184 A2 2.01403 0.00580 0.00000 0.02689 0.02549 2.03952 A3 2.18330 -0.00467 0.00000 -0.02753 -0.02883 2.15447 A4 2.25121 0.00495 0.00000 0.05146 0.05087 2.30207 A5 1.66957 -0.00095 0.00000 0.00829 0.00840 1.67797 A6 2.07383 -0.00232 0.00000 -0.01442 -0.01632 2.05751 A7 2.20065 0.00237 0.00000 -0.01360 -0.01386 2.18679 A8 2.00612 -0.00031 0.00000 0.00754 0.00766 2.01378 A9 2.00612 -0.00031 0.00000 0.00754 0.00766 2.01378 A10 0.93955 0.00182 0.00000 0.01242 0.01229 0.95184 A11 2.01403 0.00580 0.00000 0.02689 0.02549 2.03952 A12 2.18330 -0.00467 0.00000 -0.02753 -0.02883 2.15447 A13 2.25121 0.00495 0.00000 0.05146 0.05087 2.30207 A14 1.66957 -0.00095 0.00000 0.00829 0.00840 1.67797 A15 2.07383 -0.00232 0.00000 -0.01442 -0.01632 2.05751 A16 0.93955 0.00182 0.00000 0.01242 0.01229 0.95184 A17 1.66957 -0.00095 0.00000 0.00829 0.00840 1.67797 A18 2.25121 0.00495 0.00000 0.05146 0.05087 2.30207 A19 2.18330 -0.00467 0.00000 -0.02753 -0.02883 2.15447 A20 2.01403 0.00580 0.00000 0.02689 0.02549 2.03952 A21 2.07383 -0.00232 0.00000 -0.01442 -0.01632 2.05751 A22 2.20065 0.00237 0.00000 -0.01360 -0.01386 2.18679 A23 2.00612 -0.00031 0.00000 0.00754 0.00766 2.01378 A24 2.00612 -0.00031 0.00000 0.00754 0.00766 2.01378 A25 0.93955 0.00182 0.00000 0.01244 0.01229 0.95184 A26 1.66957 -0.00095 0.00000 0.00829 0.00840 1.67797 A27 2.25121 0.00495 0.00000 0.05146 0.05087 2.30207 A28 2.18330 -0.00467 0.00000 -0.02753 -0.02883 2.15447 A29 2.01403 0.00580 0.00000 0.02689 0.02549 2.03952 A30 2.07383 -0.00232 0.00000 -0.01442 -0.01632 2.05751 D1 1.01144 -0.00029 0.00000 -0.06502 -0.06562 0.94582 D2 -1.71366 -0.00507 0.00000 -0.07157 -0.07207 -1.78573 D3 3.12395 0.00278 0.00000 -0.01485 -0.01492 3.10902 D4 0.39884 -0.00200 0.00000 -0.02140 -0.02138 0.37747 D5 -0.18640 -0.00560 0.00000 -0.12055 -0.12016 -0.30656 D6 -2.91151 -0.01038 0.00000 -0.12711 -0.12661 -3.03812 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.87212 0.00627 0.00000 0.04987 0.05031 0.92243 D9 -1.47890 0.00648 0.00000 0.01420 0.01434 -1.46456 D10 1.47890 -0.00648 0.00000 -0.01420 -0.01434 1.46456 D11 -0.79058 -0.00021 0.00000 0.03567 0.03597 -0.75460 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.87212 -0.00627 0.00000 -0.04987 -0.05031 -0.92243 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.79058 0.00021 0.00000 -0.03567 -0.03597 0.75460 D16 -1.01144 0.00029 0.00000 0.06504 0.06562 -0.94582 D17 -3.12395 -0.00278 0.00000 0.01486 0.01492 -3.10902 D18 0.18640 0.00560 0.00000 0.12055 0.12016 0.30656 D19 1.71366 0.00507 0.00000 0.07159 0.07207 1.78573 D20 -0.39884 0.00200 0.00000 0.02141 0.02138 -0.37747 D21 2.91151 0.01038 0.00000 0.12710 0.12661 3.03812 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87212 -0.00627 0.00000 -0.04986 -0.05031 -0.92243 D24 1.47890 -0.00648 0.00000 -0.01418 -0.01434 1.46456 D25 -1.47890 0.00648 0.00000 0.01418 0.01434 -1.46456 D26 0.79058 0.00021 0.00000 -0.03568 -0.03597 0.75460 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.87212 0.00627 0.00000 0.04986 0.05031 0.92243 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.79058 -0.00021 0.00000 0.03568 0.03597 -0.75460 D31 1.01144 -0.00029 0.00000 -0.06504 -0.06562 0.94582 D32 -1.71366 -0.00507 0.00000 -0.07159 -0.07207 -1.78573 D33 -0.18640 -0.00560 0.00000 -0.12055 -0.12016 -0.30656 D34 -2.91151 -0.01038 0.00000 -0.12710 -0.12661 -3.03812 D35 3.12395 0.00278 0.00000 -0.01486 -0.01492 3.10902 D36 0.39884 -0.00200 0.00000 -0.02141 -0.02138 0.37747 D37 -1.01144 0.00029 0.00000 0.06502 0.06562 -0.94582 D38 0.18640 0.00560 0.00000 0.12055 0.12016 0.30656 D39 -3.12395 -0.00278 0.00000 0.01485 0.01492 -3.10902 D40 1.71366 0.00507 0.00000 0.07157 0.07207 1.78573 D41 2.91151 0.01038 0.00000 0.12711 0.12661 3.03812 D42 -0.39884 0.00200 0.00000 0.02140 0.02138 -0.37747 Item Value Threshold Converged? Maximum Force 0.016788 0.000450 NO RMS Force 0.005714 0.000300 NO Maximum Displacement 0.093266 0.001800 NO RMS Displacement 0.038712 0.001200 NO Predicted change in Energy=-1.855445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348814 -1.466845 0.748121 2 6 0 0.488639 -1.299957 -0.350512 3 6 0 1.574514 -0.431848 -0.409153 4 6 0 -1.574514 0.431848 0.409153 5 6 0 -0.488639 1.299957 0.350512 6 6 0 0.348814 1.466845 -0.748121 7 1 0 -1.169469 -2.155151 0.634290 8 1 0 0.060179 -1.571162 -1.305140 9 1 0 -0.060179 1.571162 1.305140 10 1 0 0.090088 1.152449 -1.744162 11 1 0 1.169469 2.155151 -0.634290 12 1 0 -0.090088 -1.152449 1.744162 13 1 0 2.113193 -0.388658 -1.340901 14 1 0 2.040805 -0.005756 0.461996 15 1 0 -2.040805 0.005756 -0.461996 16 1 0 -2.113193 0.388658 1.340901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391465 0.000000 3 C 2.471779 1.391465 0.000000 4 C 2.285230 2.798721 3.366299 0.000000 5 C 2.798721 2.864622 2.798721 1.391465 0.000000 6 C 3.366299 2.798721 2.285230 2.471779 1.391465 7 H 1.077124 2.109624 3.404113 2.628177 3.532963 8 H 2.096196 1.080946 2.096196 3.102107 3.359421 9 H 3.102107 3.359421 3.102107 2.096196 1.080946 10 H 3.642089 2.848754 2.548680 2.815480 2.178151 11 H 4.163544 3.532963 2.628177 3.404113 2.109624 12 H 1.076049 2.178151 2.815480 2.548680 2.848754 13 H 3.404113 2.109624 1.077124 4.163544 3.532963 14 H 2.815480 2.178151 1.076049 3.642089 2.848754 15 H 2.548680 2.848754 3.642089 1.076049 2.178151 16 H 2.628177 3.532963 4.163544 1.077124 2.109624 6 7 8 9 10 6 C 0.000000 7 H 4.163544 0.000000 8 H 3.102107 2.369486 0.000000 9 H 2.096196 3.945374 4.086838 0.000000 10 H 1.076049 4.264239 2.758930 3.081581 0.000000 11 H 1.077124 5.065434 3.945374 2.369486 1.844530 12 H 3.642089 1.844530 3.081581 2.758930 4.184905 13 H 2.628177 4.218737 2.369486 3.945374 2.574993 14 H 2.548680 3.867226 3.081581 2.758930 3.164470 15 H 2.815480 2.574993 2.758930 3.081581 2.738532 16 H 3.404113 2.803726 3.945374 2.369486 3.867226 11 12 13 14 15 11 H 0.000000 12 H 4.264239 0.000000 13 H 2.803726 3.867226 0.000000 14 H 2.574993 2.738532 1.844530 0.000000 15 H 3.867226 3.164470 4.264239 4.184905 0.000000 16 H 4.218737 2.574993 5.065434 4.264239 1.844530 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 1.142615 -1.235889 2 6 0 -0.622077 1.290168 0.000000 3 6 0 0.000000 1.142615 1.235889 4 6 0 0.000000 -1.142615 -1.235889 5 6 0 0.622077 -1.290168 0.000000 6 6 0 0.000000 -1.142615 1.235889 7 1 0 -0.619713 1.257448 -2.109369 8 1 0 -1.693108 1.144092 0.000000 9 1 0 1.693108 -1.144092 0.000000 10 1 0 -1.067451 -1.167911 1.369266 11 1 0 0.619713 -1.257448 2.109369 12 1 0 1.067451 1.167911 -1.369266 13 1 0 -0.619713 1.257448 2.109369 14 1 0 1.067451 1.167911 1.369266 15 1 0 -1.067451 -1.167911 -1.369266 16 1 0 0.619713 -1.257448 -2.109369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752374 3.6533050 2.2924996 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 225.8936901104 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001838 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) = -231.597665070 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 -0.005575720 0.018133345 -0.020149536 2 6 0.002082679 0.009605657 0.012052028 3 6 -0.025321551 0.007507560 -0.008268391 4 6 0.025321551 -0.007507560 0.008268391 5 6 -0.002082679 -0.009605657 -0.012052028 6 6 0.005575720 -0.018133345 0.020149536 7 1 0.000939578 0.001920458 0.006541091 8 1 0.007951538 -0.011618586 0.002824065 9 1 -0.007951538 0.011618586 -0.002824065 10 1 -0.004989696 0.007996794 0.003316733 11 1 -0.000939578 -0.001920458 -0.006541091 12 1 0.004989696 -0.007996794 -0.003316733 13 1 0.003316347 0.003199464 0.005110980 14 1 0.001741888 -0.009744531 -0.001362513 15 1 -0.001741888 0.009744531 0.001362513 16 1 -0.003316347 -0.003199464 -0.005110980 ------------------------------------------------------------------- Cartesian Forces: Max 0.025321551 RMS 0.009734559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011923477 RMS 0.003936248 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 0.01163 0.01457 0.01521 Eigenvalues --- 0.01622 0.02172 0.02186 0.02186 0.02244 Eigenvalues --- 0.02574 0.02702 0.03097 0.03477 0.06072 Eigenvalues --- 0.06792 0.09410 0.09619 0.09723 0.11516 Eigenvalues --- 0.12182 0.12319 0.13278 0.13680 0.14905 Eigenvalues --- 0.14917 0.17789 0.21522 0.34436 0.34439 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34597 0.34621 0.35588 0.37370 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D10 D25 1 0.23446 0.23446 0.22172 0.22172 0.22172 D9 D30 D11 D26 D15 1 0.22172 0.22128 0.22128 0.22128 0.22128 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03381 -0.00546 0.00000 0.01457 2 R2 -0.65782 0.65999 0.00000 0.00896 3 R3 0.00177 0.00000 -0.02237 0.01163 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03381 0.00546 0.00850 0.01521 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65782 -0.65999 0.00000 0.02172 8 R8 -0.00177 0.00000 0.00000 0.02186 9 R9 -0.00130 0.00000 0.00000 0.02186 10 R10 -0.03381 0.00546 -0.00502 0.02244 11 R11 -0.00130 0.00000 0.00000 0.02574 12 R12 -0.00177 0.00000 0.00091 0.02702 13 R13 0.03381 -0.00546 0.00000 0.03097 14 R14 0.00000 0.00000 0.00000 0.03477 15 R15 0.00130 0.00000 0.00000 0.06072 16 R16 0.00177 0.00000 -0.02022 0.06792 17 A1 0.07602 -0.07955 0.00643 0.09410 18 A2 0.00602 -0.00460 0.00000 0.09619 19 A3 -0.00430 0.00912 0.00000 0.09723 20 A4 -0.01691 0.01008 0.00000 0.11516 21 A5 0.00131 0.00420 0.00000 0.12182 22 A6 -0.01600 0.01207 0.00000 0.12319 23 A7 0.00000 0.00000 -0.00334 0.13278 24 A8 0.01005 0.00009 0.00000 0.13680 25 A9 -0.01005 -0.00009 0.00000 0.14905 26 A10 -0.07602 0.07955 0.00000 0.14917 27 A11 -0.00602 0.00460 0.00000 0.17789 28 A12 0.00430 -0.00912 -0.00007 0.21522 29 A13 0.01691 -0.01008 -0.00306 0.34436 30 A14 -0.00131 -0.00420 0.00000 0.34439 31 A15 0.01600 -0.01207 0.00000 0.34439 32 A16 -0.07602 0.07955 0.00000 0.34439 33 A17 -0.00131 -0.00420 0.00000 0.34441 34 A18 0.01691 -0.01008 0.00000 0.34441 35 A19 0.00430 -0.00912 0.00000 0.34441 36 A20 -0.00602 0.00460 -0.00681 0.34518 37 A21 0.01600 -0.01207 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00604 0.34621 39 A23 -0.01005 -0.00009 -0.01453 0.35588 40 A24 0.01005 0.00009 0.00000 0.37370 41 A25 0.07602 -0.07955 0.00000 0.39081 42 A26 0.00131 0.00420 0.00000 0.39081 43 A27 -0.01691 0.01008 0.000001000.00000 44 A28 -0.00430 0.00912 0.000001000.00000 45 A29 0.00602 -0.00460 0.000001000.00000 46 A30 -0.01600 0.01207 0.000001000.00000 47 D1 0.06827 -0.06526 0.000001000.00000 48 D2 0.07035 -0.06524 0.000001000.00000 49 D3 0.05423 -0.06085 0.000001000.00000 50 D4 0.05631 -0.06084 0.000001000.00000 51 D5 -0.00862 0.01109 0.000001000.00000 52 D6 -0.00655 0.01111 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03739 -0.04058 0.000001000.00000 55 D9 0.08222 -0.07880 0.000001000.00000 56 D10 -0.08222 0.07880 0.000001000.00000 57 D11 -0.04483 0.03822 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03739 0.04058 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04483 -0.03822 0.000001000.00000 62 D16 0.06827 -0.06526 0.000001000.00000 63 D17 0.05423 -0.06085 0.000001000.00000 64 D18 -0.00862 0.01109 0.000001000.00000 65 D19 0.07035 -0.06524 0.000001000.00000 66 D20 0.05631 -0.06084 0.000001000.00000 67 D21 -0.00655 0.01111 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03739 -0.04058 0.000001000.00000 70 D24 0.08222 -0.07880 0.000001000.00000 71 D25 -0.08222 0.07880 0.000001000.00000 72 D26 -0.04483 0.03822 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03739 0.04058 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04483 -0.03822 0.000001000.00000 77 D31 -0.06827 0.06526 0.000001000.00000 78 D32 -0.07035 0.06524 0.000001000.00000 79 D33 0.00862 -0.01109 0.000001000.00000 80 D34 0.00655 -0.01111 0.000001000.00000 81 D35 -0.05423 0.06085 0.000001000.00000 82 D36 -0.05631 0.06084 0.000001000.00000 83 D37 -0.06827 0.06526 0.000001000.00000 84 D38 0.00862 -0.01109 0.000001000.00000 85 D39 -0.05423 0.06085 0.000001000.00000 86 D40 -0.07035 0.06524 0.000001000.00000 87 D41 0.00655 -0.01111 0.000001000.00000 88 D42 -0.05631 0.06084 0.000001000.00000 RFO step: Lambda0=1.456745246D-02 Lambda=-2.27669495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04058886 RMS(Int)= 0.00186693 Iteration 2 RMS(Cart)= 0.00214591 RMS(Int)= 0.00072980 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00072980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072980 ClnCor: largest displacement from symmetrization is 1.75D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62949 -0.00665 0.00000 -0.01262 -0.01234 2.61715 R2 6.36138 -0.01192 0.00000 -0.17364 -0.17383 6.18755 R3 2.03547 -0.00263 0.00000 -0.00439 -0.00439 2.03108 R4 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R5 2.62949 -0.00665 0.00000 -0.01262 -0.01234 2.61715 R6 2.04269 -0.00273 0.00000 -0.00408 -0.00408 2.03861 R7 6.36138 -0.01192 0.00000 -0.17397 -0.17383 6.18755 R8 2.03547 -0.00263 0.00000 -0.00439 -0.00439 2.03108 R9 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R10 2.62949 -0.00665 0.00000 -0.01262 -0.01234 2.61715 R11 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R12 2.03547 -0.00263 0.00000 -0.00439 -0.00439 2.03108 R13 2.62949 -0.00665 0.00000 -0.01262 -0.01234 2.61715 R14 2.04269 -0.00273 0.00000 -0.00408 -0.00408 2.03861 R15 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R16 2.03547 -0.00263 0.00000 -0.00439 -0.00439 2.03108 A1 0.95184 0.00181 0.00000 0.01789 0.01784 0.96968 A2 2.03952 0.00369 0.00000 0.02937 0.02733 2.06685 A3 2.15447 -0.00345 0.00000 -0.03339 -0.03475 2.11972 A4 2.30207 0.00394 0.00000 0.05748 0.05663 2.35870 A5 1.67797 -0.00094 0.00000 0.00303 0.00330 1.68127 A6 2.05751 -0.00179 0.00000 -0.02174 -0.02345 2.03406 A7 2.18679 -0.00075 0.00000 -0.02808 -0.02769 2.15911 A8 2.01378 0.00088 0.00000 0.01578 0.01564 2.02942 A9 2.01378 0.00088 0.00000 0.01578 0.01564 2.02942 A10 0.95184 0.00181 0.00000 0.01793 0.01784 0.96968 A11 2.03952 0.00369 0.00000 0.02937 0.02733 2.06685 A12 2.15447 -0.00345 0.00000 -0.03339 -0.03475 2.11972 A13 2.30207 0.00394 0.00000 0.05748 0.05663 2.35870 A14 1.67797 -0.00094 0.00000 0.00303 0.00330 1.68127 A15 2.05751 -0.00179 0.00000 -0.02175 -0.02345 2.03406 A16 0.95184 0.00181 0.00000 0.01793 0.01784 0.96968 A17 1.67797 -0.00094 0.00000 0.00303 0.00330 1.68127 A18 2.30207 0.00394 0.00000 0.05748 0.05663 2.35870 A19 2.15447 -0.00345 0.00000 -0.03339 -0.03475 2.11972 A20 2.03952 0.00369 0.00000 0.02937 0.02733 2.06685 A21 2.05751 -0.00179 0.00000 -0.02175 -0.02345 2.03406 A22 2.18679 -0.00075 0.00000 -0.02808 -0.02769 2.15911 A23 2.01378 0.00088 0.00000 0.01578 0.01564 2.02942 A24 2.01378 0.00088 0.00000 0.01578 0.01564 2.02942 A25 0.95184 0.00181 0.00000 0.01789 0.01784 0.96968 A26 1.67797 -0.00094 0.00000 0.00303 0.00330 1.68127 A27 2.30207 0.00394 0.00000 0.05748 0.05663 2.35870 A28 2.15447 -0.00345 0.00000 -0.03339 -0.03475 2.11972 A29 2.03952 0.00369 0.00000 0.02937 0.02733 2.06685 A30 2.05751 -0.00179 0.00000 -0.02174 -0.02345 2.03406 D1 0.94582 -0.00114 0.00000 -0.06317 -0.06365 0.88218 D2 -1.78573 -0.00423 0.00000 -0.07779 -0.07841 -1.86415 D3 3.10902 0.00205 0.00000 -0.00506 -0.00475 3.10427 D4 0.37747 -0.00104 0.00000 -0.01968 -0.01952 0.35795 D5 -0.30656 -0.00472 0.00000 -0.11679 -0.11620 -0.42277 D6 -3.03812 -0.00781 0.00000 -0.13141 -0.13097 3.11409 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.92243 0.00443 0.00000 0.05286 0.05339 0.97583 D9 -1.46456 0.00451 0.00000 0.02257 0.02313 -1.44143 D10 1.46456 -0.00451 0.00000 -0.02257 -0.02313 1.44143 D11 -0.75460 -0.00008 0.00000 0.03029 0.03026 -0.72434 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92243 -0.00443 0.00000 -0.05286 -0.05339 -0.97583 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.75460 0.00008 0.00000 -0.03029 -0.03026 0.72434 D16 -0.94582 0.00114 0.00000 0.06314 0.06365 -0.88218 D17 -3.10902 -0.00205 0.00000 0.00503 0.00475 -3.10427 D18 0.30656 0.00472 0.00000 0.11679 0.11620 0.42277 D19 1.78573 0.00423 0.00000 0.07776 0.07841 1.86415 D20 -0.37747 0.00104 0.00000 0.01965 0.01952 -0.35795 D21 3.03812 0.00781 0.00000 0.13141 0.13097 -3.11409 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92243 -0.00443 0.00000 -0.05288 -0.05339 -0.97583 D24 1.46456 -0.00451 0.00000 -0.02261 -0.02313 1.44143 D25 -1.46456 0.00451 0.00000 0.02261 0.02313 -1.44143 D26 0.75460 0.00008 0.00000 -0.03028 -0.03026 0.72434 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.92243 0.00443 0.00000 0.05288 0.05339 0.97583 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75460 -0.00008 0.00000 0.03028 0.03026 -0.72434 D31 0.94582 -0.00114 0.00000 -0.06314 -0.06365 0.88218 D32 -1.78573 -0.00423 0.00000 -0.07776 -0.07841 -1.86415 D33 -0.30656 -0.00472 0.00000 -0.11679 -0.11620 -0.42277 D34 -3.03812 -0.00781 0.00000 -0.13141 -0.13097 3.11409 D35 3.10902 0.00205 0.00000 -0.00503 -0.00475 3.10427 D36 0.37747 -0.00104 0.00000 -0.01965 -0.01952 0.35795 D37 -0.94582 0.00114 0.00000 0.06317 0.06365 -0.88218 D38 0.30656 0.00472 0.00000 0.11679 0.11620 0.42277 D39 -3.10902 -0.00205 0.00000 0.00506 0.00475 -3.10427 D40 1.78573 0.00423 0.00000 0.07779 0.07841 1.86415 D41 3.03812 0.00781 0.00000 0.13141 0.13097 -3.11409 D42 -0.37747 0.00104 0.00000 0.01968 0.01952 -0.35795 Item Value Threshold Converged? Maximum Force 0.011923 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 0.107038 0.001800 NO RMS Displacement 0.040283 0.001200 NO Predicted change in Energy=-1.348252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369742 -1.422135 0.721873 2 6 0 0.474193 -1.293397 -0.368653 3 6 0 1.530668 -0.399471 -0.421611 4 6 0 -1.530668 0.399471 0.421611 5 6 0 -0.474193 1.293397 0.368653 6 6 0 0.369742 1.422135 -0.721873 7 1 0 -1.185070 -2.119555 0.658250 8 1 0 0.083531 -1.627804 -1.316987 9 1 0 -0.083531 1.627804 1.316987 10 1 0 0.056812 1.138798 -1.708730 11 1 0 1.185070 2.119555 -0.658250 12 1 0 -0.056812 -1.138798 1.708730 13 1 0 2.110746 -0.345984 -1.324855 14 1 0 1.999074 -0.032468 0.471695 15 1 0 -1.999074 0.032468 -0.471695 16 1 0 -2.110746 0.345984 1.324855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384936 0.000000 3 C 2.442326 1.384936 0.000000 4 C 2.180860 2.740399 3.274310 0.000000 5 C 2.740399 2.852116 2.740399 1.384936 0.000000 6 C 3.274310 2.740399 2.180860 2.442326 1.384936 7 H 1.074803 2.119014 3.391168 2.553610 3.498207 8 H 2.098739 1.078788 2.098739 3.120610 3.418458 9 H 3.120610 3.418458 3.120610 2.098739 1.078788 10 H 3.556425 2.808129 2.489015 2.757726 2.149742 11 H 4.106792 3.498207 2.553610 3.391168 2.119014 12 H 1.073356 2.149742 2.757726 2.489015 2.808129 13 H 3.391168 2.119014 1.074803 4.106792 3.498207 14 H 2.757726 2.149742 1.073356 3.556425 2.808129 15 H 2.489015 2.808129 3.556425 1.073356 2.149742 16 H 2.553610 3.498207 4.106792 1.074803 2.119014 6 7 8 9 10 6 C 0.000000 7 H 4.106792 0.000000 8 H 3.120610 2.398484 0.000000 9 H 2.098739 3.961063 4.191028 0.000000 10 H 1.073356 4.214466 2.794327 3.068190 0.000000 11 H 1.074803 5.031976 3.961063 2.398484 1.827117 12 H 3.556425 1.827117 3.068190 2.794327 4.108454 13 H 2.553610 4.235642 2.398484 3.961063 2.563314 14 H 2.489015 3.811759 3.068190 2.794327 3.146188 15 H 2.757726 2.563314 2.794327 3.068190 2.642137 16 H 3.391168 2.716637 3.961063 2.398484 3.811759 11 12 13 14 15 11 H 0.000000 12 H 4.214466 0.000000 13 H 2.716637 3.811759 0.000000 14 H 2.563314 2.642137 1.827117 0.000000 15 H 3.811759 3.146188 4.214466 4.108454 0.000000 16 H 4.235642 2.563314 5.031976 4.214466 1.827117 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 1.090430 -1.221163 2 6 0 -0.624587 1.282003 0.000000 3 6 0 0.000000 1.090430 1.221163 4 6 0 0.000000 -1.090430 -1.221163 5 6 0 0.624587 -1.282003 0.000000 6 6 0 0.000000 -1.090430 1.221163 7 1 0 -0.575912 1.230185 -2.117821 8 1 0 -1.701749 1.222796 0.000000 9 1 0 1.701749 -1.222796 0.000000 10 1 0 -1.066669 -1.156219 1.321069 11 1 0 0.575912 -1.230185 2.117821 12 1 0 1.066669 1.156219 -1.321069 13 1 0 -0.575912 1.230185 2.117821 14 1 0 1.066669 1.156219 1.321069 15 1 0 -1.066669 -1.156219 -1.321069 16 1 0 0.575912 -1.230185 -2.117821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4711905 3.8243957 2.3781640 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 228.7497082991 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002147 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) = -231.610811293 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.004899715 0.012610514 -0.010424158 2 6 0.000502497 0.001749110 0.002399424 3 6 -0.014779188 0.007294093 -0.004479640 4 6 0.014779188 -0.007294093 0.004479640 5 6 -0.000502497 -0.001749110 -0.002399424 6 6 0.004899715 -0.012610514 0.010424158 7 1 0.000302526 0.000256371 0.003408831 8 1 0.005159487 -0.007496656 0.001870232 9 1 -0.005159487 0.007496656 -0.001870232 10 1 -0.002801176 0.004733884 0.000620854 11 1 -0.000302526 -0.000256371 -0.003408831 12 1 0.002801176 -0.004733884 -0.000620854 13 1 0.002252868 0.001305905 0.002235303 14 1 0.002041550 -0.005142660 -0.000163784 15 1 -0.002041550 0.005142660 0.000163784 16 1 -0.002252868 -0.001305905 -0.002235303 ------------------------------------------------------------------- Cartesian Forces: Max 0.014779188 RMS 0.005640685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006456138 RMS 0.002172075 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 0.01404 0.01444 0.01559 Eigenvalues --- 0.01623 0.02151 0.02161 0.02165 0.02225 Eigenvalues --- 0.02544 0.02714 0.03204 0.03487 0.05910 Eigenvalues --- 0.06647 0.09054 0.09066 0.09281 0.11325 Eigenvalues --- 0.12158 0.12531 0.13119 0.14011 0.14905 Eigenvalues --- 0.14917 0.17877 0.21381 0.34438 0.34439 Eigenvalues --- 0.34439 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34529 0.34597 0.34620 0.35756 0.37353 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23964 0.23964 0.22289 0.22289 0.22289 D26 D10 D24 D9 D25 1 0.22289 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9960 Tangent TS vect // Eig F Eigenval 1 R1 0.03201 -0.00603 0.00000 0.01444 2 R2 -0.65734 0.65643 0.00000 0.00870 3 R3 0.00177 0.00000 -0.01266 0.01404 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03201 0.00603 -0.01103 0.01559 6 R6 0.00000 0.00000 0.00000 0.01623 7 R7 0.65734 -0.65643 0.00000 0.02151 8 R8 -0.00177 0.00000 0.00000 0.02161 9 R9 -0.00130 0.00000 0.00000 0.02165 10 R10 -0.03201 0.00603 -0.00189 0.02225 11 R11 -0.00130 0.00000 0.00000 0.02544 12 R12 -0.00177 0.00000 0.00076 0.02714 13 R13 0.03201 -0.00603 0.00000 0.03204 14 R14 0.00000 0.00000 0.00000 0.03487 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00177 0.00000 -0.01000 0.06647 17 A1 0.07526 -0.07853 0.00278 0.09054 18 A2 0.00384 -0.00755 0.00000 0.09066 19 A3 -0.00794 0.00648 0.00000 0.09281 20 A4 -0.01698 0.01415 0.00000 0.11325 21 A5 0.00401 0.00972 0.00000 0.12158 22 A6 -0.01638 0.01603 0.00000 0.12531 23 A7 0.00000 0.00000 -0.00183 0.13119 24 A8 0.01003 0.00012 0.00000 0.14011 25 A9 -0.01003 -0.00012 0.00000 0.14905 26 A10 -0.07526 0.07853 0.00000 0.14917 27 A11 -0.00384 0.00755 0.00000 0.17877 28 A12 0.00794 -0.00648 -0.00181 0.21381 29 A13 0.01698 -0.01415 -0.00060 0.34438 30 A14 -0.00401 -0.00972 0.00000 0.34439 31 A15 0.01638 -0.01603 0.00000 0.34439 32 A16 -0.07526 0.07853 0.00000 0.34439 33 A17 -0.00401 -0.00972 0.00000 0.34441 34 A18 0.01698 -0.01415 0.00000 0.34441 35 A19 0.00794 -0.00648 0.00000 0.34441 36 A20 -0.00384 0.00755 -0.00162 0.34529 37 A21 0.01638 -0.01603 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00229 0.34620 39 A23 -0.01003 -0.00012 -0.00259 0.35756 40 A24 0.01003 0.00012 0.00000 0.37353 41 A25 0.07526 -0.07853 0.00000 0.39081 42 A26 0.00401 0.00972 0.00000 0.39081 43 A27 -0.01698 0.01415 0.000001000.00000 44 A28 -0.00794 0.00648 0.000001000.00000 45 A29 0.00384 -0.00755 0.000001000.00000 46 A30 -0.01638 0.01603 0.000001000.00000 47 D1 0.06637 -0.06347 0.000001000.00000 48 D2 0.06843 -0.06344 0.000001000.00000 49 D3 0.05575 -0.05516 0.000001000.00000 50 D4 0.05781 -0.05513 0.000001000.00000 51 D5 -0.00824 -0.00757 0.000001000.00000 52 D6 -0.00618 -0.00754 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03786 -0.02675 0.000001000.00000 55 D9 0.08494 -0.09202 0.000001000.00000 56 D10 -0.08494 0.09202 0.000001000.00000 57 D11 -0.04708 0.06527 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03786 0.02675 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04708 -0.06527 0.000001000.00000 62 D16 0.06637 -0.06347 0.000001000.00000 63 D17 0.05575 -0.05516 0.000001000.00000 64 D18 -0.00824 -0.00757 0.000001000.00000 65 D19 0.06843 -0.06344 0.000001000.00000 66 D20 0.05781 -0.05513 0.000001000.00000 67 D21 -0.00618 -0.00754 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03786 -0.02675 0.000001000.00000 70 D24 0.08494 -0.09202 0.000001000.00000 71 D25 -0.08494 0.09202 0.000001000.00000 72 D26 -0.04708 0.06527 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03786 0.02675 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04708 -0.06527 0.000001000.00000 77 D31 -0.06637 0.06347 0.000001000.00000 78 D32 -0.06843 0.06344 0.000001000.00000 79 D33 0.00824 0.00757 0.000001000.00000 80 D34 0.00618 0.00754 0.000001000.00000 81 D35 -0.05575 0.05516 0.000001000.00000 82 D36 -0.05781 0.05513 0.000001000.00000 83 D37 -0.06637 0.06347 0.000001000.00000 84 D38 0.00824 0.00757 0.000001000.00000 85 D39 -0.05575 0.05516 0.000001000.00000 86 D40 -0.06843 0.06344 0.000001000.00000 87 D41 0.00618 0.00754 0.000001000.00000 88 D42 -0.05781 0.05513 0.000001000.00000 RFO step: Lambda0=1.444472599D-02 Lambda=-1.20765681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.04428334 RMS(Int)= 0.00221939 Iteration 2 RMS(Cart)= 0.00289454 RMS(Int)= 0.00076875 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00076873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076873 ClnCor: largest displacement from symmetrization is 3.83D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61715 -0.00114 0.00000 0.00279 0.00309 2.62024 R2 6.18755 -0.00646 0.00000 -0.16986 -0.17002 6.01753 R3 2.03108 -0.00060 0.00000 0.00004 0.00004 2.03112 R4 2.02835 -0.00100 0.00000 0.00155 0.00155 2.02989 R5 2.61715 -0.00114 0.00000 0.00280 0.00309 2.62024 R6 2.03861 -0.00119 0.00000 -0.00265 -0.00265 2.03596 R7 6.18755 -0.00646 0.00000 -0.17057 -0.17002 6.01753 R8 2.03108 -0.00060 0.00000 0.00004 0.00004 2.03112 R9 2.02835 -0.00100 0.00000 0.00155 0.00155 2.02989 R10 2.61715 -0.00114 0.00000 0.00280 0.00309 2.62024 R11 2.02835 -0.00100 0.00000 0.00155 0.00155 2.02989 R12 2.03108 -0.00060 0.00000 0.00004 0.00004 2.03112 R13 2.61715 -0.00114 0.00000 0.00279 0.00309 2.62024 R14 2.03861 -0.00119 0.00000 -0.00265 -0.00265 2.03596 R15 2.02835 -0.00100 0.00000 0.00155 0.00155 2.02989 R16 2.03108 -0.00060 0.00000 0.00004 0.00004 2.03112 A1 0.96968 0.00136 0.00000 0.02766 0.02725 0.99693 A2 2.06685 0.00156 0.00000 0.01483 0.01238 2.07923 A3 2.11972 -0.00181 0.00000 -0.02685 -0.02816 2.09156 A4 2.35870 0.00277 0.00000 0.06522 0.06476 2.42346 A5 1.68127 -0.00084 0.00000 -0.00502 -0.00478 1.67649 A6 2.03406 -0.00116 0.00000 -0.02558 -0.02730 2.00676 A7 2.15911 -0.00206 0.00000 -0.03219 -0.03177 2.12733 A8 2.02942 0.00119 0.00000 0.01661 0.01648 2.04590 A9 2.02942 0.00119 0.00000 0.01661 0.01648 2.04590 A10 0.96968 0.00136 0.00000 0.02775 0.02725 0.99693 A11 2.06685 0.00156 0.00000 0.01484 0.01238 2.07923 A12 2.11972 -0.00181 0.00000 -0.02686 -0.02816 2.09156 A13 2.35870 0.00277 0.00000 0.06521 0.06476 2.42346 A14 1.68127 -0.00084 0.00000 -0.00503 -0.00478 1.67649 A15 2.03406 -0.00116 0.00000 -0.02559 -0.02730 2.00676 A16 0.96968 0.00136 0.00000 0.02775 0.02725 0.99693 A17 1.68127 -0.00084 0.00000 -0.00503 -0.00478 1.67649 A18 2.35870 0.00277 0.00000 0.06521 0.06476 2.42346 A19 2.11972 -0.00181 0.00000 -0.02686 -0.02816 2.09156 A20 2.06685 0.00156 0.00000 0.01484 0.01238 2.07923 A21 2.03406 -0.00116 0.00000 -0.02559 -0.02730 2.00676 A22 2.15911 -0.00206 0.00000 -0.03219 -0.03177 2.12733 A23 2.02942 0.00119 0.00000 0.01661 0.01648 2.04590 A24 2.02942 0.00119 0.00000 0.01661 0.01648 2.04590 A25 0.96968 0.00136 0.00000 0.02766 0.02725 0.99693 A26 1.68127 -0.00084 0.00000 -0.00502 -0.00478 1.67649 A27 2.35870 0.00277 0.00000 0.06522 0.06476 2.42346 A28 2.11972 -0.00181 0.00000 -0.02685 -0.02816 2.09156 A29 2.06685 0.00156 0.00000 0.01483 0.01238 2.07923 A30 2.03406 -0.00116 0.00000 -0.02558 -0.02730 2.00676 D1 0.88218 -0.00200 0.00000 -0.09059 -0.09089 0.79128 D2 -1.86415 -0.00327 0.00000 -0.09817 -0.09865 -1.96280 D3 3.10427 0.00091 0.00000 -0.01314 -0.01301 3.09127 D4 0.35795 -0.00036 0.00000 -0.02072 -0.02077 0.33718 D5 -0.42277 -0.00347 0.00000 -0.12949 -0.12881 -0.55157 D6 3.11409 -0.00474 0.00000 -0.13708 -0.13657 2.97753 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97583 0.00209 0.00000 0.03910 0.03967 1.01550 D9 -1.44143 0.00207 0.00000 0.01159 0.01226 -1.42916 D10 1.44143 -0.00207 0.00000 -0.01159 -0.01226 1.42916 D11 -0.72434 0.00001 0.00000 0.02750 0.02741 -0.69693 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97583 -0.00209 0.00000 -0.03910 -0.03967 -1.01550 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.72434 -0.00001 0.00000 -0.02750 -0.02741 0.69693 D16 -0.88218 0.00200 0.00000 0.09052 0.09089 -0.79128 D17 -3.10427 -0.00091 0.00000 0.01308 0.01301 -3.09127 D18 0.42277 0.00347 0.00000 0.12948 0.12881 0.55157 D19 1.86415 0.00327 0.00000 0.09810 0.09865 1.96280 D20 -0.35795 0.00036 0.00000 0.02066 0.02077 -0.33718 D21 -3.11409 0.00474 0.00000 0.13707 0.13657 -2.97753 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97583 -0.00209 0.00000 -0.03913 -0.03967 -1.01550 D24 1.44143 -0.00207 0.00000 -0.01169 -0.01226 1.42916 D25 -1.44143 0.00207 0.00000 0.01169 0.01226 -1.42916 D26 0.72434 -0.00001 0.00000 -0.02743 -0.02741 0.69693 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97583 0.00209 0.00000 0.03913 0.03967 1.01550 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.72434 0.00001 0.00000 0.02743 0.02741 -0.69693 D31 0.88218 -0.00200 0.00000 -0.09052 -0.09089 0.79128 D32 -1.86415 -0.00327 0.00000 -0.09810 -0.09865 -1.96280 D33 -0.42277 -0.00347 0.00000 -0.12948 -0.12881 -0.55157 D34 3.11409 -0.00474 0.00000 -0.13707 -0.13657 2.97753 D35 3.10427 0.00091 0.00000 -0.01308 -0.01301 3.09127 D36 0.35795 -0.00036 0.00000 -0.02066 -0.02077 0.33718 D37 -0.88218 0.00200 0.00000 0.09059 0.09089 -0.79128 D38 0.42277 0.00347 0.00000 0.12949 0.12881 0.55157 D39 -3.10427 -0.00091 0.00000 0.01314 0.01301 -3.09127 D40 1.86415 0.00327 0.00000 0.09817 0.09865 1.96280 D41 -3.11409 0.00474 0.00000 0.13708 0.13657 -2.97753 D42 -0.35795 0.00036 0.00000 0.02072 0.02077 -0.33718 Item Value Threshold Converged? Maximum Force 0.006456 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.163216 0.001800 NO RMS Displacement 0.044339 0.001200 NO Predicted change in Energy=-7.813678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401910 -1.378421 0.688060 2 6 0 0.463944 -1.300604 -0.392132 3 6 0 1.484331 -0.363382 -0.446898 4 6 0 -1.484331 0.363382 0.446898 5 6 0 -0.463944 1.300604 0.392132 6 6 0 0.401910 1.378421 -0.688060 7 1 0 -1.206218 -2.090978 0.663661 8 1 0 0.123939 -1.714174 -1.327074 9 1 0 -0.123939 1.714174 1.327074 10 1 0 0.054613 1.119872 -1.671110 11 1 0 1.206218 2.090978 -0.663661 12 1 0 -0.054613 -1.119872 1.671110 13 1 0 2.100528 -0.311525 -1.326021 14 1 0 1.958866 -0.036362 0.459591 15 1 0 -1.958866 0.036362 -0.459591 16 1 0 -2.100528 0.311525 1.326021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386570 0.000000 3 C 2.424117 1.386570 0.000000 4 C 2.064866 2.696034 3.184339 0.000000 5 C 2.696034 2.870946 2.696034 1.386570 0.000000 6 C 3.184339 2.696034 2.064866 2.424117 1.386570 7 H 1.074823 2.128105 3.384817 2.479559 3.482460 8 H 2.109506 1.077386 2.109506 3.170134 3.519967 9 H 3.170134 3.519967 3.170134 2.109506 1.077386 10 H 3.466348 2.768039 2.396420 2.725176 2.135073 11 H 4.055855 3.482460 2.479559 3.384817 2.128105 12 H 1.074174 2.135073 2.725176 2.396420 2.768039 13 H 3.384817 2.128105 1.074823 4.055855 3.482460 14 H 2.725176 2.135073 1.074174 3.466348 2.768039 15 H 2.396420 2.768039 3.466348 1.074174 2.135073 16 H 2.479559 3.482460 4.055855 1.074823 2.128105 6 7 8 9 10 6 C 0.000000 7 H 4.055855 0.000000 8 H 3.170134 2.423701 0.000000 9 H 2.109506 4.011312 4.342755 0.000000 10 H 1.074174 4.165382 2.855693 3.061729 0.000000 11 H 1.074823 5.007034 4.011312 2.423701 1.812235 12 H 3.466348 1.812235 3.061729 2.855693 4.024775 13 H 2.479559 4.249688 2.423701 4.011312 2.520665 14 H 2.396420 3.779001 3.061729 2.855693 3.082685 15 H 2.725176 2.520665 2.855693 3.061729 2.587638 16 H 3.384817 2.647741 4.011312 2.423701 3.779001 11 12 13 14 15 11 H 0.000000 12 H 4.165382 0.000000 13 H 2.647741 3.779001 0.000000 14 H 2.520665 2.587638 1.812235 0.000000 15 H 3.779001 3.082685 4.165382 4.024775 0.000000 16 H 4.249688 2.520665 5.007034 4.165382 1.812235 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 1.032433 -1.212059 2 6 0 -0.620322 1.294520 0.000000 3 6 0 0.000000 1.032433 1.212059 4 6 0 0.000000 -1.032433 -1.212059 5 6 0 0.620322 -1.294520 0.000000 6 6 0 0.000000 -1.032433 1.212059 7 1 0 -0.539332 1.209030 -2.124844 8 1 0 -1.695955 1.355956 0.000000 9 1 0 1.695955 -1.355956 0.000000 10 1 0 -1.068157 -1.111205 1.293819 11 1 0 0.539332 -1.209030 2.124844 12 1 0 1.068157 1.111205 -1.293819 13 1 0 -0.539332 1.209030 2.124844 14 1 0 1.068157 1.111205 1.293819 15 1 0 -1.068157 -1.111205 -1.293819 16 1 0 0.539332 -1.209030 -2.124844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514839 3.9867616 2.4454694 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 231.0428608793 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006169 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) = -231.617939401 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 -0.000491513 0.006373907 -0.000754950 2 6 -0.001221314 0.000386345 -0.001684235 3 6 -0.004599846 0.004163098 0.001717050 4 6 0.004599846 -0.004163098 -0.001717050 5 6 0.001221314 -0.000386345 0.001684235 6 6 0.000491513 -0.006373907 0.000754950 7 1 0.000205560 -0.000442614 0.001119419 8 1 0.002325046 -0.003114740 0.001078465 9 1 -0.002325046 0.003114740 -0.001078465 10 1 -0.001620219 0.003578783 0.000317155 11 1 -0.000205560 0.000442614 -0.001119419 12 1 0.001620219 -0.003578783 -0.000317155 13 1 0.001060694 0.000017557 0.000604882 14 1 0.001759222 -0.003503982 -0.000400794 15 1 -0.001759222 0.003503982 0.000400794 16 1 -0.001060694 -0.000017557 -0.000604882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006373907 RMS 0.002395080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003474770 RMS 0.001269784 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 0.00820 0.01075 0.01416 0.01626 Eigenvalues --- 0.01825 0.02083 0.02101 0.02166 0.02559 Eigenvalues --- 0.02588 0.03172 0.03333 0.03460 0.05939 Eigenvalues --- 0.06136 0.08456 0.08828 0.08886 0.11112 Eigenvalues --- 0.11981 0.12632 0.13005 0.14864 0.14885 Eigenvalues --- 0.14962 0.18074 0.21273 0.34439 0.34439 Eigenvalues --- 0.34439 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34532 0.34597 0.34620 0.35929 0.37361 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24724 0.24724 0.22495 0.22495 0.22495 D11 D24 D10 D25 D9 1 0.22495 0.22338 0.22338 0.22338 0.22338 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9863 Tangent TS vect // Eig F Eigenval 1 R1 0.03028 -0.00654 0.00000 0.01416 2 R2 -0.65801 0.64659 0.00000 0.00820 3 R3 0.00177 0.00000 -0.00782 0.01075 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03028 0.00654 0.00000 0.01626 6 R6 0.00000 0.00000 -0.00226 0.01825 7 R7 0.65801 -0.64659 0.00000 0.02083 8 R8 -0.00177 0.00000 0.00000 0.02101 9 R9 -0.00131 0.00000 0.00000 0.02166 10 R10 -0.03028 0.00654 0.00000 0.02559 11 R11 -0.00131 0.00000 0.00168 0.02588 12 R12 -0.00177 0.00000 -0.00040 0.03172 13 R13 0.03028 -0.00654 0.00000 0.03333 14 R14 0.00000 0.00000 0.00000 0.03460 15 R15 0.00131 0.00000 0.00000 0.05939 16 R16 0.00177 0.00000 0.00615 0.06136 17 A1 0.07431 -0.07648 0.00000 0.08456 18 A2 0.00072 -0.01331 0.00000 0.08828 19 A3 -0.01129 0.00266 -0.00113 0.08886 20 A4 -0.01512 0.01821 0.00000 0.11112 21 A5 0.00493 0.01503 0.00000 0.11981 22 A6 -0.01673 0.01900 0.00000 0.12632 23 A7 0.00000 0.00000 0.00270 0.13005 24 A8 0.01112 0.00017 0.00000 0.14864 25 A9 -0.01112 -0.00017 0.00000 0.14885 26 A10 -0.07431 0.07648 0.00000 0.14962 27 A11 -0.00072 0.01331 0.00000 0.18074 28 A12 0.01129 -0.00266 -0.00483 0.21273 29 A13 0.01512 -0.01821 0.00000 0.34439 30 A14 -0.00493 -0.01503 0.00000 0.34439 31 A15 0.01673 -0.01900 0.00000 0.34439 32 A16 -0.07431 0.07648 0.00051 0.34440 33 A17 -0.00493 -0.01503 0.00000 0.34441 34 A18 0.01512 -0.01821 0.00000 0.34441 35 A19 0.01129 -0.00266 0.00000 0.34441 36 A20 -0.00072 0.01331 -0.00101 0.34532 37 A21 0.01673 -0.01900 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00112 0.34620 39 A23 -0.01112 -0.00017 0.00061 0.35929 40 A24 0.01112 0.00017 0.00000 0.37361 41 A25 0.07431 -0.07648 0.00000 0.39081 42 A26 0.00493 0.01503 0.00000 0.39081 43 A27 -0.01512 0.01821 0.000001000.00000 44 A28 -0.01129 0.00266 0.000001000.00000 45 A29 0.00072 -0.01331 0.000001000.00000 46 A30 -0.01673 0.01900 0.000001000.00000 47 D1 0.06204 -0.05870 0.000001000.00000 48 D2 0.06437 -0.05866 0.000001000.00000 49 D3 0.05620 -0.04487 0.000001000.00000 50 D4 0.05854 -0.04483 0.000001000.00000 51 D5 -0.00877 -0.02114 0.000001000.00000 52 D6 -0.00644 -0.02110 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03776 -0.01393 0.000001000.00000 55 D9 0.08762 -0.11155 0.000001000.00000 56 D10 -0.08762 0.11155 0.000001000.00000 57 D11 -0.04986 0.09761 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03776 0.01393 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04986 -0.09761 0.000001000.00000 62 D16 0.06204 -0.05870 0.000001000.00000 63 D17 0.05620 -0.04487 0.000001000.00000 64 D18 -0.00877 -0.02114 0.000001000.00000 65 D19 0.06437 -0.05866 0.000001000.00000 66 D20 0.05854 -0.04483 0.000001000.00000 67 D21 -0.00644 -0.02110 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03776 -0.01393 0.000001000.00000 70 D24 0.08762 -0.11155 0.000001000.00000 71 D25 -0.08762 0.11155 0.000001000.00000 72 D26 -0.04986 0.09761 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03776 0.01393 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04986 -0.09761 0.000001000.00000 77 D31 -0.06204 0.05870 0.000001000.00000 78 D32 -0.06437 0.05866 0.000001000.00000 79 D33 0.00877 0.02114 0.000001000.00000 80 D34 0.00644 0.02110 0.000001000.00000 81 D35 -0.05620 0.04487 0.000001000.00000 82 D36 -0.05854 0.04483 0.000001000.00000 83 D37 -0.06204 0.05870 0.000001000.00000 84 D38 0.00877 0.02114 0.000001000.00000 85 D39 -0.05620 0.04487 0.000001000.00000 86 D40 -0.06437 0.05866 0.000001000.00000 87 D41 0.00644 0.02110 0.000001000.00000 88 D42 -0.05854 0.04483 0.000001000.00000 RFO step: Lambda0=1.415632327D-02 Lambda=-4.96243551D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07119814 RMS(Int)= 0.00319697 Iteration 2 RMS(Cart)= 0.00289623 RMS(Int)= 0.00147695 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00147694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147694 ClnCor: largest displacement from symmetrization is 1.16D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 0.00001 0.00000 0.00185 0.00176 2.62199 R2 6.01753 -0.00101 0.00000 0.01912 0.01921 6.03674 R3 2.03112 0.00011 0.00000 0.00158 0.00158 2.03270 R4 2.02989 -0.00063 0.00000 0.00018 0.00018 2.03008 R5 2.62024 0.00001 0.00000 0.00185 0.00176 2.62199 R6 2.03596 -0.00047 0.00000 -0.00175 -0.00175 2.03422 R7 6.01753 -0.00101 0.00000 0.01910 0.01921 6.03674 R8 2.03112 0.00011 0.00000 0.00158 0.00158 2.03270 R9 2.02989 -0.00063 0.00000 0.00018 0.00018 2.03008 R10 2.62024 0.00001 0.00000 0.00185 0.00176 2.62199 R11 2.02989 -0.00063 0.00000 0.00018 0.00018 2.03008 R12 2.03112 0.00011 0.00000 0.00158 0.00158 2.03270 R13 2.62024 0.00001 0.00000 0.00185 0.00176 2.62199 R14 2.03596 -0.00047 0.00000 -0.00175 -0.00175 2.03422 R15 2.02989 -0.00063 0.00000 0.00018 0.00018 2.03008 R16 2.03112 0.00011 0.00000 0.00158 0.00158 2.03270 A1 0.99693 0.00125 0.00000 0.02535 0.02629 1.02322 A2 2.07923 0.00002 0.00000 0.00140 -0.00100 2.07823 A3 2.09156 -0.00075 0.00000 -0.04685 -0.05011 2.04145 A4 2.42346 0.00010 0.00000 0.03833 0.03753 2.46100 A5 1.67649 0.00089 0.00000 0.03428 0.03502 1.71151 A6 2.00676 -0.00059 0.00000 -0.02157 -0.02606 1.98070 A7 2.12733 -0.00347 0.00000 -0.04053 -0.04120 2.08613 A8 2.04590 0.00192 0.00000 0.03110 0.03065 2.07655 A9 2.04590 0.00192 0.00000 0.03110 0.03065 2.07655 A10 0.99693 0.00125 0.00000 0.02535 0.02629 1.02322 A11 2.07923 0.00002 0.00000 0.00140 -0.00100 2.07823 A12 2.09156 -0.00075 0.00000 -0.04685 -0.05011 2.04145 A13 2.42346 0.00010 0.00000 0.03833 0.03753 2.46100 A14 1.67649 0.00089 0.00000 0.03428 0.03502 1.71151 A15 2.00676 -0.00059 0.00000 -0.02157 -0.02606 1.98070 A16 0.99693 0.00125 0.00000 0.02535 0.02629 1.02322 A17 1.67649 0.00089 0.00000 0.03428 0.03502 1.71151 A18 2.42346 0.00010 0.00000 0.03833 0.03753 2.46100 A19 2.09156 -0.00075 0.00000 -0.04685 -0.05011 2.04145 A20 2.07923 0.00002 0.00000 0.00140 -0.00100 2.07823 A21 2.00676 -0.00059 0.00000 -0.02157 -0.02606 1.98070 A22 2.12733 -0.00347 0.00000 -0.04053 -0.04120 2.08613 A23 2.04590 0.00192 0.00000 0.03110 0.03065 2.07655 A24 2.04590 0.00192 0.00000 0.03110 0.03065 2.07655 A25 0.99693 0.00125 0.00000 0.02535 0.02629 1.02322 A26 1.67649 0.00089 0.00000 0.03428 0.03502 1.71151 A27 2.42346 0.00010 0.00000 0.03833 0.03753 2.46100 A28 2.09156 -0.00075 0.00000 -0.04685 -0.05011 2.04145 A29 2.07923 0.00002 0.00000 0.00140 -0.00100 2.07823 A30 2.00676 -0.00059 0.00000 -0.02157 -0.02606 1.98070 D1 0.79128 0.00124 0.00000 0.00571 0.00495 0.79623 D2 -1.96280 -0.00031 0.00000 -0.06464 -0.06541 -2.02821 D3 3.09127 0.00157 0.00000 0.05560 0.05466 -3.13725 D4 0.33718 0.00001 0.00000 -0.01475 -0.01569 0.32149 D5 -0.55157 -0.00152 0.00000 -0.09837 -0.09671 -0.64828 D6 2.97753 -0.00307 0.00000 -0.16872 -0.16707 2.81046 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.01550 0.00188 0.00000 0.08808 0.08847 1.10397 D9 -1.42916 0.00131 0.00000 0.01043 0.01030 -1.41887 D10 1.42916 -0.00131 0.00000 -0.01043 -0.01030 1.41887 D11 -0.69693 0.00057 0.00000 0.07765 0.07817 -0.61876 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01550 -0.00188 0.00000 -0.08808 -0.08847 -1.10397 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69693 -0.00057 0.00000 -0.07765 -0.07817 0.61876 D16 -0.79128 -0.00124 0.00000 -0.00571 -0.00495 -0.79623 D17 -3.09127 -0.00157 0.00000 -0.05560 -0.05466 3.13725 D18 0.55157 0.00152 0.00000 0.09837 0.09671 0.64828 D19 1.96280 0.00031 0.00000 0.06464 0.06541 2.02821 D20 -0.33718 -0.00001 0.00000 0.01475 0.01569 -0.32149 D21 -2.97753 0.00307 0.00000 0.16872 0.16707 -2.81046 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01550 -0.00188 0.00000 -0.08808 -0.08847 -1.10397 D24 1.42916 -0.00131 0.00000 -0.01044 -0.01030 1.41887 D25 -1.42916 0.00131 0.00000 0.01044 0.01030 -1.41887 D26 0.69693 -0.00057 0.00000 -0.07765 -0.07817 0.61876 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01550 0.00188 0.00000 0.08808 0.08847 1.10397 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69693 0.00057 0.00000 0.07765 0.07817 -0.61876 D31 0.79128 0.00124 0.00000 0.00571 0.00495 0.79623 D32 -1.96280 -0.00031 0.00000 -0.06464 -0.06541 -2.02821 D33 -0.55157 -0.00152 0.00000 -0.09837 -0.09671 -0.64828 D34 2.97753 -0.00307 0.00000 -0.16872 -0.16707 2.81046 D35 3.09127 0.00157 0.00000 0.05560 0.05466 -3.13725 D36 0.33718 0.00001 0.00000 -0.01475 -0.01569 0.32149 D37 -0.79128 -0.00124 0.00000 -0.00571 -0.00495 -0.79623 D38 0.55157 0.00152 0.00000 0.09837 0.09671 0.64828 D39 -3.09127 -0.00157 0.00000 -0.05560 -0.05466 3.13725 D40 1.96280 0.00031 0.00000 0.06464 0.06541 2.02821 D41 -2.97753 0.00307 0.00000 0.16872 0.16707 -2.81046 D42 -0.33718 -0.00001 0.00000 0.01475 0.01569 -0.32149 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.256878 0.001800 NO RMS Displacement 0.071609 0.001200 NO Predicted change in Energy=-3.039223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378682 -1.391661 0.686363 2 6 0 0.472302 -1.333883 -0.408005 3 6 0 1.486823 -0.387781 -0.436119 4 6 0 -1.486823 0.387781 0.436119 5 6 0 -0.472302 1.333883 0.408005 6 6 0 0.378682 1.391661 -0.686363 7 1 0 -1.160171 -2.130619 0.702371 8 1 0 0.169868 -1.801770 -1.329083 9 1 0 -0.169868 1.801770 1.329083 10 1 0 -0.055541 1.206779 -1.651415 11 1 0 1.160171 2.130619 -0.702371 12 1 0 0.055541 -1.206779 1.651415 13 1 0 2.144851 -0.352094 -1.286274 14 1 0 1.977913 -0.172296 0.494716 15 1 0 -1.977913 0.172296 -0.494716 16 1 0 -2.144851 0.352094 1.286274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387499 0.000000 3 C 2.397467 1.387499 0.000000 4 C 2.111164 2.741321 3.194505 0.000000 5 C 2.741321 2.945357 2.741321 1.387499 0.000000 6 C 3.194505 2.741321 2.111164 2.397467 1.387499 7 H 1.075658 2.129011 3.367524 2.553416 3.544375 8 H 2.128642 1.076461 2.128642 3.264153 3.641727 9 H 3.264153 3.641727 3.264153 2.128642 1.076461 10 H 3.510202 2.877438 2.529516 2.660286 2.105007 11 H 4.086943 3.544375 2.553416 3.367524 2.129011 12 H 1.074270 2.105007 2.660286 2.529516 2.877438 13 H 3.367524 2.129011 1.075658 4.086943 3.544375 14 H 2.660286 2.105007 1.074270 3.510202 2.877438 15 H 2.529516 2.877438 3.510202 1.074270 2.105007 16 H 2.553416 3.544375 4.086943 1.075658 2.129011 6 7 8 9 10 6 C 0.000000 7 H 4.086943 0.000000 8 H 3.264153 2.450296 0.000000 9 H 2.128642 4.103310 4.490742 0.000000 10 H 1.074270 4.230690 3.034151 3.041456 0.000000 11 H 1.075658 5.051280 4.103310 2.450296 1.797810 12 H 3.510202 1.797810 3.041456 3.034151 4.092222 13 H 2.553416 4.247473 2.450296 4.103310 2.721238 14 H 2.529516 3.704824 3.041456 3.034151 3.262309 15 H 2.660286 2.721238 3.034151 3.041456 2.470551 16 H 3.367524 2.733936 4.103310 2.450296 3.704824 11 12 13 14 15 11 H 0.000000 12 H 4.230690 0.000000 13 H 2.733936 3.704824 0.000000 14 H 2.721238 2.470551 1.797810 0.000000 15 H 3.704824 3.262309 4.230690 4.092222 0.000000 16 H 4.247473 2.721238 5.051280 4.230690 1.797810 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 1.055582 -1.198733 2 6 0 -0.645157 1.323841 0.000000 3 6 0 0.000000 1.055582 1.198733 4 6 0 0.000000 -1.055582 -1.198733 5 6 0 0.645157 -1.323841 0.000000 6 6 0 0.000000 -1.055582 1.198733 7 1 0 -0.505351 1.270127 -2.123737 8 1 0 -1.714166 1.450285 0.000000 9 1 0 1.714166 -1.450285 0.000000 10 1 0 -1.057330 -1.242062 1.235276 11 1 0 0.505351 -1.270127 2.123737 12 1 0 1.057330 1.242062 -1.235276 13 1 0 -0.505351 1.270127 2.123737 14 1 0 1.057330 1.242062 1.235276 15 1 0 -1.057330 -1.242062 -1.235276 16 1 0 0.505351 -1.270127 -2.123737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210149 3.7727228 2.3928230 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 229.2174467815 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= 7.58D-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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001324 Ang= -0.15 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) = -231.614376912 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.001468998 -0.003328316 -0.003114918 2 6 -0.003714801 0.004699200 -0.001971118 3 6 0.000209102 -0.002425284 -0.004124638 4 6 -0.000209102 0.002425284 0.004124638 5 6 0.003714801 -0.004699200 0.001971118 6 6 0.001468998 0.003328316 0.003114918 7 1 -0.002085269 0.001827435 -0.000749045 8 1 -0.000965274 0.001996901 0.000181674 9 1 0.000965274 -0.001996901 -0.000181674 10 1 0.004991805 -0.007007034 -0.001599673 11 1 0.002085269 -0.001827435 0.000749045 12 1 -0.004991805 0.007007034 0.001599673 13 1 -0.001296748 0.002251760 -0.001223501 14 1 -0.002347564 0.008429975 0.000008623 15 1 0.002347564 -0.008429975 -0.000008623 16 1 0.001296748 -0.002251760 0.001223501 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429975 RMS 0.003292958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012805365 RMS 0.004865710 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 --- -0.00211 0.00448 0.00840 0.01404 0.01595 Eigenvalues --- 0.01856 0.01976 0.01991 0.02225 0.02486 Eigenvalues --- 0.02776 0.03535 0.03690 0.05059 0.06004 Eigenvalues --- 0.08174 0.08662 0.08721 0.08894 0.10849 Eigenvalues --- 0.11688 0.12375 0.13146 0.15123 0.15124 Eigenvalues --- 0.15183 0.17963 0.25001 0.34439 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34536 0.34597 0.34623 0.36712 0.37312 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D21 D6 D41 1 0.31685 0.31685 -0.24442 0.24442 -0.24442 D34 D40 D19 D32 D2 1 0.24442 -0.20530 -0.20530 0.20530 0.20530 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9578 Tangent TS vect // Eig F Eigenval 1 R1 0.02916 -0.00621 0.00000 0.01404 2 R2 -0.65542 0.61812 0.00000 0.00448 3 R3 0.00177 0.00000 0.00000 0.00840 4 R4 0.00130 0.00000 -0.00573 -0.00211 5 R5 -0.02916 0.00621 0.00000 0.01595 6 R6 0.00000 0.00000 0.00114 0.01856 7 R7 0.65542 -0.61812 0.00000 0.01976 8 R8 -0.00177 0.00000 0.00000 0.01991 9 R9 -0.00130 0.00000 0.00000 0.02225 10 R10 -0.02916 0.00621 0.00097 0.02486 11 R11 -0.00130 0.00000 0.00000 0.02776 12 R12 -0.00177 0.00000 0.00000 0.03535 13 R13 0.02916 -0.00621 0.00000 0.03690 14 R14 0.00000 0.00000 -0.00770 0.05059 15 R15 0.00130 0.00000 0.00000 0.06004 16 R16 0.00177 0.00000 0.00000 0.08174 17 A1 0.07565 -0.07466 0.00000 0.08662 18 A2 -0.00293 -0.02378 -0.01878 0.08721 19 A3 -0.01691 -0.00427 0.00338 0.08894 20 A4 -0.01704 0.02233 0.00000 0.10849 21 A5 0.01084 0.01990 0.00000 0.11688 22 A6 -0.01718 0.01993 0.00000 0.12375 23 A7 0.00000 0.00000 -0.00889 0.13146 24 A8 0.00837 0.00018 0.00000 0.15123 25 A9 -0.00837 -0.00018 0.00000 0.15124 26 A10 -0.07565 0.07466 0.00000 0.15183 27 A11 0.00293 0.02378 0.00000 0.17963 28 A12 0.01691 0.00427 0.03477 0.25001 29 A13 0.01704 -0.02233 0.00000 0.34439 30 A14 -0.01084 -0.01990 0.00000 0.34439 31 A15 0.01718 -0.01993 0.00000 0.34439 32 A16 -0.07565 0.07466 -0.00029 0.34441 33 A17 -0.01084 -0.01990 0.00000 0.34441 34 A18 0.01704 -0.02233 0.00000 0.34441 35 A19 0.01691 0.00427 0.00000 0.34441 36 A20 0.00293 0.02378 0.00056 0.34536 37 A21 0.01718 -0.01993 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00128 0.34623 39 A23 -0.00837 -0.00018 0.01830 0.36712 40 A24 0.00837 0.00018 0.00000 0.37312 41 A25 0.07565 -0.07466 0.00000 0.39081 42 A26 0.01084 0.01990 0.00000 0.39081 43 A27 -0.01704 0.02233 0.000001000.00000 44 A28 -0.01691 -0.00427 0.000001000.00000 45 A29 -0.00293 -0.02378 0.000001000.00000 46 A30 -0.01718 0.01993 0.000001000.00000 47 D1 0.06381 -0.05812 0.000001000.00000 48 D2 0.06533 -0.05808 0.000001000.00000 49 D3 0.05809 -0.03772 0.000001000.00000 50 D4 0.05961 -0.03768 0.000001000.00000 51 D5 -0.00655 -0.04305 0.000001000.00000 52 D6 -0.00503 -0.04301 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03784 0.00611 0.000001000.00000 55 D9 0.08993 -0.13500 0.000001000.00000 56 D10 -0.08993 0.13500 0.000001000.00000 57 D11 -0.05208 0.14112 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03784 -0.00611 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05208 -0.14112 0.000001000.00000 62 D16 0.06381 -0.05812 0.000001000.00000 63 D17 0.05809 -0.03772 0.000001000.00000 64 D18 -0.00655 -0.04305 0.000001000.00000 65 D19 0.06533 -0.05808 0.000001000.00000 66 D20 0.05961 -0.03768 0.000001000.00000 67 D21 -0.00503 -0.04301 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03784 0.00611 0.000001000.00000 70 D24 0.08993 -0.13500 0.000001000.00000 71 D25 -0.08993 0.13500 0.000001000.00000 72 D26 -0.05208 0.14112 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03784 -0.00611 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05208 -0.14112 0.000001000.00000 77 D31 -0.06381 0.05812 0.000001000.00000 78 D32 -0.06533 0.05808 0.000001000.00000 79 D33 0.00655 0.04305 0.000001000.00000 80 D34 0.00503 0.04301 0.000001000.00000 81 D35 -0.05809 0.03772 0.000001000.00000 82 D36 -0.05961 0.03768 0.000001000.00000 83 D37 -0.06381 0.05812 0.000001000.00000 84 D38 0.00655 0.04305 0.000001000.00000 85 D39 -0.05809 0.03772 0.000001000.00000 86 D40 -0.06533 0.05808 0.000001000.00000 87 D41 0.00503 0.04301 0.000001000.00000 88 D42 -0.05961 0.03768 0.000001000.00000 RFO step: Lambda0=1.403621535D-02 Lambda=-1.35052619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.06317615 RMS(Int)= 0.00216737 Iteration 2 RMS(Cart)= 0.00193387 RMS(Int)= 0.00084284 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00084283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084283 ClnCor: largest displacement from symmetrization is 1.92D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62199 0.00668 0.00000 0.01714 0.01566 2.63766 R2 6.03674 -0.01281 0.00000 -0.19647 -0.19513 5.84161 R3 2.03270 0.00025 0.00000 0.00217 0.00217 2.03487 R4 2.03008 0.00063 0.00000 0.00288 0.00288 2.03295 R5 2.62199 0.00668 0.00000 0.01714 0.01566 2.63766 R6 2.03422 -0.00075 0.00000 -0.00186 -0.00186 2.03235 R7 6.03674 -0.01281 0.00000 -0.19647 -0.19513 5.84161 R8 2.03270 0.00025 0.00000 0.00217 0.00217 2.03487 R9 2.03008 0.00063 0.00000 0.00288 0.00288 2.03295 R10 2.62199 0.00668 0.00000 0.01714 0.01566 2.63766 R11 2.03008 0.00063 0.00000 0.00288 0.00288 2.03295 R12 2.03270 0.00025 0.00000 0.00217 0.00217 2.03487 R13 2.62199 0.00668 0.00000 0.01714 0.01566 2.63766 R14 2.03422 -0.00075 0.00000 -0.00186 -0.00186 2.03235 R15 2.03008 0.00063 0.00000 0.00288 0.00288 2.03295 R16 2.03270 0.00025 0.00000 0.00217 0.00217 2.03487 A1 1.02322 -0.00894 0.00000 -0.01622 -0.01680 1.00642 A2 2.07823 0.00434 0.00000 -0.00824 -0.00652 2.07171 A3 2.04145 0.00271 0.00000 -0.00013 -0.00044 2.04101 A4 2.46100 0.00266 0.00000 0.04587 0.04570 2.50670 A5 1.71151 -0.00179 0.00000 -0.00522 -0.00556 1.70595 A6 1.98070 -0.00094 0.00000 -0.01266 -0.01384 1.96686 A7 2.08613 0.00987 0.00000 0.00234 -0.00023 2.08590 A8 2.07655 -0.00530 0.00000 0.00143 0.00254 2.07909 A9 2.07655 -0.00530 0.00000 0.00143 0.00254 2.07909 A10 1.02322 -0.00894 0.00000 -0.01622 -0.01680 1.00642 A11 2.07823 0.00434 0.00000 -0.00824 -0.00652 2.07171 A12 2.04145 0.00271 0.00000 -0.00013 -0.00044 2.04101 A13 2.46100 0.00266 0.00000 0.04587 0.04570 2.50670 A14 1.71151 -0.00179 0.00000 -0.00522 -0.00556 1.70595 A15 1.98070 -0.00094 0.00000 -0.01266 -0.01384 1.96686 A16 1.02322 -0.00894 0.00000 -0.01622 -0.01680 1.00642 A17 1.71151 -0.00179 0.00000 -0.00522 -0.00556 1.70595 A18 2.46100 0.00266 0.00000 0.04587 0.04570 2.50670 A19 2.04145 0.00271 0.00000 -0.00013 -0.00044 2.04101 A20 2.07823 0.00434 0.00000 -0.00824 -0.00652 2.07171 A21 1.98070 -0.00094 0.00000 -0.01266 -0.01384 1.96686 A22 2.08613 0.00987 0.00000 0.00234 -0.00023 2.08590 A23 2.07655 -0.00530 0.00000 0.00143 0.00254 2.07909 A24 2.07655 -0.00530 0.00000 0.00143 0.00254 2.07909 A25 1.02322 -0.00894 0.00000 -0.01622 -0.01680 1.00642 A26 1.71151 -0.00179 0.00000 -0.00522 -0.00556 1.70595 A27 2.46100 0.00266 0.00000 0.04587 0.04570 2.50670 A28 2.04145 0.00271 0.00000 -0.00013 -0.00044 2.04101 A29 2.07823 0.00434 0.00000 -0.00824 -0.00652 2.07171 A30 1.98070 -0.00094 0.00000 -0.01266 -0.01384 1.96686 D1 0.79623 -0.00637 0.00000 -0.06883 -0.06955 0.72668 D2 -2.02821 -0.00284 0.00000 -0.08733 -0.08748 -2.11569 D3 -3.13725 -0.00617 0.00000 -0.01485 -0.01571 3.13022 D4 0.32149 -0.00264 0.00000 -0.03334 -0.03364 0.28785 D5 -0.64828 0.00310 0.00000 -0.05251 -0.05248 -0.70077 D6 2.81046 0.00663 0.00000 -0.07101 -0.07041 2.74005 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10397 -0.00563 0.00000 -0.00544 -0.00564 1.09833 D9 -1.41887 -0.00433 0.00000 -0.05194 -0.05284 -1.47171 D10 1.41887 0.00433 0.00000 0.05194 0.05284 1.47171 D11 -0.61876 -0.00130 0.00000 0.04650 0.04720 -0.57156 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10397 0.00563 0.00000 0.00544 0.00564 -1.09833 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.61876 0.00130 0.00000 -0.04650 -0.04720 0.57156 D16 -0.79623 0.00637 0.00000 0.06883 0.06955 -0.72668 D17 3.13725 0.00617 0.00000 0.01485 0.01571 -3.13022 D18 0.64828 -0.00310 0.00000 0.05251 0.05248 0.70077 D19 2.02821 0.00284 0.00000 0.08733 0.08748 2.11569 D20 -0.32149 0.00264 0.00000 0.03334 0.03364 -0.28785 D21 -2.81046 -0.00663 0.00000 0.07101 0.07041 -2.74005 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10397 0.00563 0.00000 0.00544 0.00564 -1.09833 D24 1.41887 0.00433 0.00000 0.05194 0.05284 1.47171 D25 -1.41887 -0.00433 0.00000 -0.05194 -0.05284 -1.47171 D26 0.61876 0.00130 0.00000 -0.04649 -0.04720 0.57156 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10397 -0.00563 0.00000 -0.00544 -0.00564 1.09833 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.61876 -0.00130 0.00000 0.04649 0.04720 -0.57156 D31 0.79623 -0.00637 0.00000 -0.06883 -0.06955 0.72668 D32 -2.02821 -0.00284 0.00000 -0.08733 -0.08748 -2.11569 D33 -0.64828 0.00310 0.00000 -0.05251 -0.05248 -0.70077 D34 2.81046 0.00663 0.00000 -0.07101 -0.07041 2.74005 D35 -3.13725 -0.00617 0.00000 -0.01485 -0.01571 3.13022 D36 0.32149 -0.00264 0.00000 -0.03334 -0.03364 0.28785 D37 -0.79623 0.00637 0.00000 0.06883 0.06955 -0.72668 D38 0.64828 -0.00310 0.00000 0.05251 0.05248 0.70077 D39 3.13725 0.00617 0.00000 0.01485 0.01571 -3.13022 D40 2.02821 0.00284 0.00000 0.08733 0.08748 2.11569 D41 -2.81046 -0.00663 0.00000 0.07101 0.07041 -2.74005 D42 -0.32149 0.00264 0.00000 0.03334 0.03364 -0.28785 Item Value Threshold Converged? Maximum Force 0.012805 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.156110 0.001800 NO RMS Displacement 0.063646 0.001200 NO Predicted change in Energy=-7.004579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435831 -1.324765 0.666331 2 6 0 0.441039 -1.288098 -0.419014 3 6 0 1.440690 -0.314957 -0.462779 4 6 0 -1.440690 0.314957 0.462779 5 6 0 -0.441039 1.288098 0.419014 6 6 0 0.435831 1.324765 -0.666331 7 1 0 -1.208770 -2.074327 0.681561 8 1 0 0.178026 -1.809287 -1.322249 9 1 0 -0.178026 1.809287 1.322249 10 1 0 0.014796 1.142929 -1.639467 11 1 0 1.208770 2.074327 -0.681561 12 1 0 -0.014796 -1.142929 1.639467 13 1 0 2.103258 -0.292032 -1.311299 14 1 0 1.942437 -0.089686 0.461792 15 1 0 -1.942437 0.089686 -0.461792 16 1 0 -2.103258 0.292032 1.311299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395787 0.000000 3 C 2.411625 1.395787 0.000000 4 C 1.933873 2.624547 3.091245 0.000000 5 C 2.624547 2.849060 2.624547 1.395787 0.000000 6 C 3.091245 2.624547 1.933873 2.411625 1.395787 7 H 1.076805 2.133376 3.380020 2.410462 3.458937 8 H 2.136828 1.075475 2.136828 3.212316 3.606804 9 H 3.212316 3.606804 3.212316 2.136828 1.075475 10 H 3.407240 2.753376 2.354400 2.687642 2.113340 11 H 4.009408 3.458937 2.410462 3.380020 2.133376 12 H 1.075792 2.113340 2.687642 2.354400 2.753376 13 H 3.380020 2.133376 1.076805 4.009408 3.458937 14 H 2.687642 2.113340 1.075792 3.407240 2.753376 15 H 2.354400 2.753376 3.407240 1.075792 2.113340 16 H 2.410462 3.458937 4.009408 1.076805 2.133376 6 7 8 9 10 6 C 0.000000 7 H 4.009408 0.000000 8 H 3.212316 2.451266 0.000000 9 H 2.136828 4.068829 4.496023 0.000000 10 H 1.075792 4.151508 2.973693 3.041871 0.000000 11 H 1.076805 4.991385 4.068829 2.451266 1.791831 12 H 3.407240 1.791831 3.041871 2.973693 3.997178 13 H 2.410462 4.256477 2.451266 4.068829 2.555089 14 H 2.354400 3.730577 3.041871 2.973693 3.106514 15 H 2.687642 2.555089 2.973693 3.041871 2.515353 16 H 3.380020 2.606977 4.068829 2.451266 3.730577 11 12 13 14 15 11 H 0.000000 12 H 4.151508 0.000000 13 H 2.606977 3.730577 0.000000 14 H 2.555089 2.515353 1.791831 0.000000 15 H 3.730577 3.106514 4.151508 3.997178 0.000000 16 H 4.256477 2.555089 4.991385 4.151508 1.791831 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 0.966936 -1.205812 2 6 0 -0.630834 1.277237 0.000000 3 6 0 0.000000 0.966936 1.205812 4 6 0 0.000000 -0.966936 -1.205812 5 6 0 0.630834 -1.277237 0.000000 6 6 0 0.000000 -0.966936 1.205812 7 1 0 -0.503156 1.202463 -2.128238 8 1 0 -1.685571 1.487415 0.000000 9 1 0 1.685571 -1.487415 0.000000 10 1 0 -1.061481 -1.133960 1.257677 11 1 0 0.503156 -1.202463 2.128238 12 1 0 1.061481 1.133960 -1.257677 13 1 0 -0.503156 1.202463 2.128238 14 1 0 1.061481 1.133960 1.257677 15 1 0 -1.061481 -1.133960 -1.257677 16 1 0 0.503156 -1.202463 -2.128238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134948 4.1994924 2.5312815 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 233.4796832123 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= 7.33D-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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002786 Ang= 0.32 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) = -231.616835579 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0015 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 0.006266528 -0.006360694 0.000793200 2 6 0.003167426 -0.006204779 -0.000285089 3 6 0.003401008 -0.007902710 0.002517395 4 6 -0.003401008 0.007902710 -0.002517395 5 6 -0.003167426 0.006204779 0.000285089 6 6 -0.006266528 0.006360694 -0.000793200 7 1 -0.000591488 0.000363921 -0.001242855 8 1 -0.002674216 0.003760438 -0.001081294 9 1 0.002674216 -0.003760438 0.001081294 10 1 0.002723638 -0.002398343 -0.000618916 11 1 0.000591488 -0.000363921 0.001242855 12 1 -0.002723638 0.002398343 0.000618916 13 1 -0.001017950 0.000134430 -0.000986251 14 1 -0.000537401 0.003574819 -0.000696552 15 1 0.000537401 -0.003574819 0.000696552 16 1 0.001017950 -0.000134430 0.000986251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007902710 RMS 0.003310018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006421711 RMS 0.001876049 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 0.00753 0.00758 0.01310 0.01582 Eigenvalues --- 0.01765 0.01778 0.01952 0.02076 0.02290 Eigenvalues --- 0.02707 0.03372 0.03538 0.05973 0.06191 Eigenvalues --- 0.08248 0.08665 0.08819 0.09297 0.10977 Eigenvalues --- 0.11843 0.12485 0.13404 0.15210 0.15221 Eigenvalues --- 0.15820 0.18143 0.28186 0.34439 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34441 0.34443 Eigenvalues --- 0.34536 0.34597 0.34625 0.37251 0.38438 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26390 0.26390 0.22855 0.22855 0.22855 D11 D25 D9 D24 D10 1 0.22855 0.22717 0.22717 0.22717 0.22717 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9374 Tangent TS vect // Eig F Eigenval 1 R1 0.02898 -0.00562 0.00000 0.01310 2 R2 -0.65859 0.60241 0.00541 0.00753 3 R3 0.00177 0.00000 0.00000 0.00758 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02898 0.00562 0.00000 0.01582 6 R6 0.00000 0.00000 0.00000 0.01765 7 R7 0.65859 -0.60241 0.00000 0.01778 8 R8 -0.00177 0.00000 -0.00286 0.01952 9 R9 -0.00131 0.00000 0.00000 0.02076 10 R10 -0.02898 0.00562 0.00007 0.02290 11 R11 -0.00131 0.00000 0.00000 0.02707 12 R12 -0.00177 0.00000 0.00000 0.03372 13 R13 0.02898 -0.00562 0.00000 0.03538 14 R14 0.00000 0.00000 0.00826 0.05973 15 R15 0.00131 0.00000 0.00000 0.06191 16 R16 0.00177 0.00000 0.00000 0.08248 17 A1 0.07160 -0.06894 -0.00835 0.08665 18 A2 -0.00492 -0.03045 0.00000 0.08819 19 A3 -0.01638 -0.00688 0.00291 0.09297 20 A4 -0.01194 0.02428 0.00000 0.10977 21 A5 0.00923 0.01982 0.00000 0.11843 22 A6 -0.01712 0.01837 0.00000 0.12485 23 A7 0.00000 0.00000 0.00073 0.13404 24 A8 0.00897 0.00027 0.00000 0.15210 25 A9 -0.00897 -0.00027 0.00000 0.15221 26 A10 -0.07160 0.06894 0.00000 0.15820 27 A11 0.00492 0.03045 0.00000 0.18143 28 A12 0.01638 0.00688 -0.00569 0.28186 29 A13 0.01194 -0.02428 0.00000 0.34439 30 A14 -0.00923 -0.01982 0.00000 0.34439 31 A15 0.01712 -0.01837 0.00000 0.34439 32 A16 -0.07160 0.06894 0.00000 0.34441 33 A17 -0.00923 -0.01982 0.00000 0.34441 34 A18 0.01194 -0.02428 0.00000 0.34441 35 A19 0.01638 0.00688 0.00043 0.34443 36 A20 0.00492 0.03045 0.00091 0.34536 37 A21 0.01712 -0.01837 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00016 0.34625 39 A23 -0.00897 -0.00027 0.00000 0.37251 40 A24 0.00897 0.00027 -0.00959 0.38438 41 A25 0.07160 -0.06894 0.00000 0.39081 42 A26 0.00923 0.01982 0.00000 0.39081 43 A27 -0.01194 0.02428 0.000001000.00000 44 A28 -0.01638 -0.00688 0.000001000.00000 45 A29 -0.00492 -0.03045 0.000001000.00000 46 A30 -0.01712 0.01837 0.000001000.00000 47 D1 0.05993 -0.05288 0.000001000.00000 48 D2 0.06147 -0.05283 0.000001000.00000 49 D3 0.05582 -0.02179 0.000001000.00000 50 D4 0.05736 -0.02174 0.000001000.00000 51 D5 -0.00733 -0.04242 0.000001000.00000 52 D6 -0.00579 -0.04237 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03774 0.00916 0.000001000.00000 55 D9 0.09050 -0.15544 0.000001000.00000 56 D10 -0.09050 0.15544 0.000001000.00000 57 D11 -0.05276 0.16460 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03774 -0.00916 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05276 -0.16460 0.000001000.00000 62 D16 0.05993 -0.05288 0.000001000.00000 63 D17 0.05582 -0.02179 0.000001000.00000 64 D18 -0.00733 -0.04242 0.000001000.00000 65 D19 0.06147 -0.05283 0.000001000.00000 66 D20 0.05736 -0.02174 0.000001000.00000 67 D21 -0.00579 -0.04237 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03774 0.00916 0.000001000.00000 70 D24 0.09050 -0.15544 0.000001000.00000 71 D25 -0.09050 0.15544 0.000001000.00000 72 D26 -0.05276 0.16460 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03774 -0.00916 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05276 -0.16460 0.000001000.00000 77 D31 -0.05993 0.05288 0.000001000.00000 78 D32 -0.06147 0.05283 0.000001000.00000 79 D33 0.00733 0.04242 0.000001000.00000 80 D34 0.00579 0.04237 0.000001000.00000 81 D35 -0.05582 0.02179 0.000001000.00000 82 D36 -0.05736 0.02174 0.000001000.00000 83 D37 -0.05993 0.05288 0.000001000.00000 84 D38 0.00733 0.04242 0.000001000.00000 85 D39 -0.05582 0.02179 0.000001000.00000 86 D40 -0.06147 0.05283 0.000001000.00000 87 D41 0.00579 0.04237 0.000001000.00000 88 D42 -0.05736 0.02174 0.000001000.00000 RFO step: Lambda0=1.309891243D-02 Lambda=-4.94097061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02772389 RMS(Int)= 0.00169540 Iteration 2 RMS(Cart)= 0.00123539 RMS(Int)= 0.00092510 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00092510 ClnCor: largest displacement from symmetrization is 5.87D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63766 -0.00313 0.00000 -0.00978 -0.01023 2.62742 R2 5.84161 0.00642 0.00000 0.11223 0.11263 5.95424 R3 2.03487 0.00015 0.00000 -0.00184 -0.00184 2.03303 R4 2.03295 -0.00010 0.00000 -0.00261 -0.00261 2.03034 R5 2.63766 -0.00313 0.00000 -0.00978 -0.01023 2.62742 R6 2.03235 -0.00026 0.00000 0.00093 0.00093 2.03328 R7 5.84161 0.00642 0.00000 0.11223 0.11263 5.95424 R8 2.03487 0.00015 0.00000 -0.00184 -0.00184 2.03303 R9 2.03295 -0.00010 0.00000 -0.00261 -0.00261 2.03034 R10 2.63766 -0.00313 0.00000 -0.00978 -0.01023 2.62742 R11 2.03295 -0.00010 0.00000 -0.00261 -0.00261 2.03034 R12 2.03487 0.00015 0.00000 -0.00184 -0.00184 2.03303 R13 2.63766 -0.00313 0.00000 -0.00978 -0.01023 2.62742 R14 2.03235 -0.00026 0.00000 0.00093 0.00093 2.03328 R15 2.03295 -0.00010 0.00000 -0.00261 -0.00261 2.03034 R16 2.03487 0.00015 0.00000 -0.00184 -0.00184 2.03303 A1 1.00642 0.00338 0.00000 -0.00090 -0.00021 1.00622 A2 2.07171 -0.00314 0.00000 0.00976 0.00955 2.08127 A3 2.04101 0.00223 0.00000 0.03225 0.03122 2.07223 A4 2.50670 -0.00160 0.00000 -0.04873 -0.04931 2.45739 A5 1.70595 -0.00050 0.00000 -0.01353 -0.01451 1.69144 A6 1.96686 0.00106 0.00000 0.02209 0.01879 1.98565 A7 2.08590 0.00003 0.00000 0.02050 0.01942 2.10532 A8 2.07909 -0.00021 0.00000 -0.01675 -0.01674 2.06235 A9 2.07909 -0.00021 0.00000 -0.01675 -0.01674 2.06235 A10 1.00642 0.00338 0.00000 -0.00090 -0.00021 1.00622 A11 2.07171 -0.00314 0.00000 0.00976 0.00955 2.08127 A12 2.04101 0.00223 0.00000 0.03225 0.03122 2.07223 A13 2.50670 -0.00160 0.00000 -0.04873 -0.04931 2.45739 A14 1.70595 -0.00050 0.00000 -0.01353 -0.01451 1.69144 A15 1.96686 0.00106 0.00000 0.02209 0.01879 1.98565 A16 1.00642 0.00338 0.00000 -0.00090 -0.00021 1.00622 A17 1.70595 -0.00050 0.00000 -0.01353 -0.01451 1.69144 A18 2.50670 -0.00160 0.00000 -0.04873 -0.04931 2.45739 A19 2.04101 0.00223 0.00000 0.03225 0.03122 2.07223 A20 2.07171 -0.00314 0.00000 0.00976 0.00955 2.08127 A21 1.96686 0.00106 0.00000 0.02209 0.01879 1.98565 A22 2.08590 0.00003 0.00000 0.02050 0.01942 2.10532 A23 2.07909 -0.00021 0.00000 -0.01675 -0.01674 2.06235 A24 2.07909 -0.00021 0.00000 -0.01675 -0.01674 2.06235 A25 1.00642 0.00338 0.00000 -0.00090 -0.00021 1.00622 A26 1.70595 -0.00050 0.00000 -0.01353 -0.01451 1.69144 A27 2.50670 -0.00160 0.00000 -0.04873 -0.04931 2.45739 A28 2.04101 0.00223 0.00000 0.03225 0.03122 2.07223 A29 2.07171 -0.00314 0.00000 0.00976 0.00955 2.08127 A30 1.96686 0.00106 0.00000 0.02209 0.01879 1.98565 D1 0.72668 -0.00004 0.00000 0.03841 0.03818 0.76486 D2 -2.11569 0.00148 0.00000 0.08974 0.08966 -2.02604 D3 3.13022 -0.00049 0.00000 -0.02296 -0.02387 3.10635 D4 0.28785 0.00104 0.00000 0.02837 0.02761 0.31546 D5 -0.70077 0.00017 0.00000 0.07993 0.08062 -0.62015 D6 2.74005 0.00170 0.00000 0.13126 0.13210 2.87214 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09833 -0.00241 0.00000 -0.04740 -0.04694 1.05139 D9 -1.47171 -0.00032 0.00000 0.04043 0.03986 -1.43185 D10 1.47171 0.00032 0.00000 -0.04043 -0.03986 1.43185 D11 -0.57156 -0.00209 0.00000 -0.08783 -0.08680 -0.65836 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.09833 0.00241 0.00000 0.04740 0.04694 -1.05139 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.57156 0.00209 0.00000 0.08783 0.08680 0.65836 D16 -0.72668 0.00004 0.00000 -0.03841 -0.03818 -0.76486 D17 -3.13022 0.00049 0.00000 0.02296 0.02387 -3.10635 D18 0.70077 -0.00017 0.00000 -0.07993 -0.08062 0.62015 D19 2.11569 -0.00148 0.00000 -0.08974 -0.08966 2.02604 D20 -0.28785 -0.00104 0.00000 -0.02837 -0.02761 -0.31546 D21 -2.74005 -0.00170 0.00000 -0.13126 -0.13210 -2.87214 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09833 0.00241 0.00000 0.04740 0.04694 -1.05139 D24 1.47171 0.00032 0.00000 -0.04043 -0.03986 1.43185 D25 -1.47171 -0.00032 0.00000 0.04043 0.03986 -1.43185 D26 0.57156 0.00209 0.00000 0.08783 0.08680 0.65836 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09833 -0.00241 0.00000 -0.04740 -0.04694 1.05139 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57156 -0.00209 0.00000 -0.08783 -0.08680 -0.65836 D31 0.72668 -0.00004 0.00000 0.03841 0.03818 0.76486 D32 -2.11569 0.00148 0.00000 0.08974 0.08966 -2.02604 D33 -0.70077 0.00017 0.00000 0.07993 0.08062 -0.62015 D34 2.74005 0.00170 0.00000 0.13126 0.13210 2.87214 D35 3.13022 -0.00049 0.00000 -0.02296 -0.02387 3.10635 D36 0.28785 0.00104 0.00000 0.02837 0.02761 0.31546 D37 -0.72668 0.00004 0.00000 -0.03841 -0.03818 -0.76486 D38 0.70077 -0.00017 0.00000 -0.07993 -0.08062 0.62015 D39 -3.13022 0.00049 0.00000 0.02296 0.02387 -3.10635 D40 2.11569 -0.00148 0.00000 -0.08974 -0.08966 2.02604 D41 -2.74005 -0.00170 0.00000 -0.13126 -0.13210 -2.87214 D42 -0.28785 -0.00104 0.00000 -0.02837 -0.02761 -0.31546 Item Value Threshold Converged? Maximum Force 0.006422 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.086991 0.001800 NO RMS Displacement 0.027524 0.001200 NO Predicted change in Energy=-3.040139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411711 -1.360917 0.678497 2 6 0 0.457286 -1.302955 -0.405300 3 6 0 1.468024 -0.349379 -0.452547 4 6 0 -1.468024 0.349379 0.452547 5 6 0 -0.457286 1.302955 0.405300 6 6 0 0.411711 1.360917 -0.678497 7 1 0 -1.206122 -2.086399 0.677057 8 1 0 0.149820 -1.763254 -1.327956 9 1 0 -0.149820 1.763254 1.327956 10 1 0 0.031213 1.137333 -1.658082 11 1 0 1.206122 2.086399 -0.677057 12 1 0 -0.031213 -1.137333 1.658082 13 1 0 2.107285 -0.303362 -1.316633 14 1 0 1.955817 -0.068057 0.462478 15 1 0 -1.955817 0.068057 -0.462478 16 1 0 -2.107285 0.303362 1.316633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390371 0.000000 3 C 2.415755 1.390371 0.000000 4 C 2.022860 2.678232 3.150846 0.000000 5 C 2.678232 2.878243 2.678232 1.390371 0.000000 6 C 3.150846 2.678232 2.022860 2.415755 1.390371 7 H 1.075833 2.133591 3.382943 2.460084 3.481714 8 H 2.122038 1.075966 2.122038 3.201691 3.574128 9 H 3.201691 3.574128 3.201691 2.122038 1.075966 10 H 3.449208 2.775970 2.393335 2.706166 2.126877 11 H 4.042140 3.481714 2.460084 3.382943 2.133591 12 H 1.074409 2.126877 2.706166 2.393335 2.775970 13 H 3.382943 2.133591 1.075833 4.042140 3.481714 14 H 2.706166 2.126877 1.074409 3.449208 2.775970 15 H 2.393335 2.775970 3.449208 1.074409 2.126877 16 H 2.460084 3.481714 4.042140 1.075833 2.133591 6 7 8 9 10 6 C 0.000000 7 H 4.042140 0.000000 8 H 3.201691 2.441942 0.000000 9 H 2.122038 4.044660 4.424918 0.000000 10 H 1.074409 4.168492 2.921721 3.056300 0.000000 11 H 1.075833 5.006475 4.044660 2.441942 1.800985 12 H 3.449208 1.800985 3.056300 2.921721 4.021809 13 H 2.460084 4.258249 2.441942 4.044660 2.549954 14 H 2.393335 3.757341 3.056300 2.921721 3.107063 15 H 2.706166 2.549954 2.921721 3.056300 2.553646 16 H 3.382943 2.632890 4.044660 2.441942 3.757341 11 12 13 14 15 11 H 0.000000 12 H 4.168492 0.000000 13 H 2.632890 3.757341 0.000000 14 H 2.549954 2.553646 1.800985 0.000000 15 H 3.757341 3.107063 4.168492 4.021809 0.000000 16 H 4.258249 2.549954 5.006475 4.168492 1.800985 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 1.011430 -1.207877 2 6 0 -0.627430 1.295146 0.000000 3 6 0 0.000000 1.011430 1.207877 4 6 0 0.000000 -1.011430 -1.207877 5 6 0 0.627430 -1.295146 0.000000 6 6 0 0.000000 -1.011430 1.207877 7 1 0 -0.519001 1.209820 -2.129125 8 1 0 -1.696045 1.420706 0.000000 9 1 0 1.696045 -1.420706 0.000000 10 1 0 -1.065562 -1.130503 1.276823 11 1 0 0.519001 -1.209820 2.129125 12 1 0 1.065562 1.130503 -1.276823 13 1 0 -0.519001 1.209820 2.129125 14 1 0 1.065562 1.130503 1.276823 15 1 0 -1.065562 -1.130503 -1.276823 16 1 0 0.519001 -1.209820 -2.129125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804980 4.0304079 2.4675131 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 231.6029659811 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000648 Ang= -0.07 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) = -231.619301964 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.001306275 0.001019660 -0.000330487 2 6 0.000150721 -0.000283579 -0.000003125 3 6 -0.001180769 -0.000318689 0.001165977 4 6 0.001180769 0.000318689 -0.001165977 5 6 -0.000150721 0.000283579 0.000003125 6 6 -0.001306275 -0.001019660 0.000330487 7 1 0.000039741 -0.000050539 -0.000454292 8 1 -0.000014102 0.000061880 0.000031904 9 1 0.000014102 -0.000061880 -0.000031904 10 1 0.000116059 0.000067185 0.000021826 11 1 -0.000039741 0.000050539 0.000454292 12 1 -0.000116059 -0.000067185 -0.000021826 13 1 -0.000306454 -0.000236837 -0.000245985 14 1 0.000052357 0.000023444 -0.000123162 15 1 -0.000052357 -0.000023444 0.000123162 16 1 0.000306454 0.000236837 0.000245985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306275 RMS 0.000511399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047048 RMS 0.000313500 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 0.00801 0.01181 0.01386 0.01609 Eigenvalues --- 0.01986 0.02002 0.02051 0.02156 0.02526 Eigenvalues --- 0.02626 0.03389 0.03501 0.05927 0.06008 Eigenvalues --- 0.08251 0.08260 0.08710 0.09147 0.10988 Eigenvalues --- 0.11867 0.12536 0.13451 0.14996 0.15012 Eigenvalues --- 0.15351 0.18095 0.28134 0.34439 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34441 0.34443 Eigenvalues --- 0.34536 0.34597 0.34623 0.37315 0.39072 Eigenvalues --- 0.39081 0.390811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25303 0.25303 0.22634 0.22634 0.22634 D26 D10 D24 D9 D25 1 0.22634 0.22471 0.22471 0.22471 0.22471 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9720 Tangent TS vect // Eig F Eigenval 1 R1 0.02954 -0.00640 0.00000 0.01386 2 R2 -0.65785 0.63290 0.00000 0.00801 3 R3 0.00177 0.00000 0.00005 0.01181 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02954 0.00640 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01986 7 R7 0.65785 -0.63290 0.00000 0.02002 8 R8 -0.00177 0.00000 -0.00039 0.02051 9 R9 -0.00131 0.00000 0.00000 0.02156 10 R10 -0.02954 0.00640 -0.00014 0.02526 11 R11 -0.00131 0.00000 0.00000 0.02626 12 R12 -0.00177 0.00000 0.00000 0.03389 13 R13 0.02954 -0.00640 0.00000 0.03501 14 R14 0.00000 0.00000 -0.00046 0.05927 15 R15 0.00131 0.00000 0.00000 0.06008 16 R16 0.00177 0.00000 -0.00129 0.08251 17 A1 0.07359 -0.07424 0.00000 0.08260 18 A2 -0.00146 -0.01918 0.00000 0.08710 19 A3 -0.01390 -0.00103 -0.00042 0.09147 20 A4 -0.01454 0.02095 0.00000 0.10988 21 A5 0.00687 0.01798 0.00000 0.11867 22 A6 -0.01688 0.01979 0.00000 0.12536 23 A7 0.00000 0.00000 0.00009 0.13451 24 A8 0.01025 0.00021 0.00000 0.14996 25 A9 -0.01025 -0.00021 0.00000 0.15012 26 A10 -0.07359 0.07424 0.00000 0.15351 27 A11 0.00146 0.01918 0.00000 0.18095 28 A12 0.01390 0.00103 -0.00047 0.28134 29 A13 0.01454 -0.02095 0.00000 0.34439 30 A14 -0.00687 -0.01798 0.00000 0.34439 31 A15 0.01688 -0.01979 0.00000 0.34439 32 A16 -0.07359 0.07424 0.00000 0.34441 33 A17 -0.00687 -0.01798 0.00000 0.34441 34 A18 0.01454 -0.02095 0.00000 0.34441 35 A19 0.01390 0.00103 0.00003 0.34443 36 A20 0.00146 0.01918 0.00008 0.34536 37 A21 0.01688 -0.01979 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34623 39 A23 -0.01025 -0.00021 0.00000 0.37315 40 A24 0.01025 0.00021 -0.00248 0.39072 41 A25 0.07359 -0.07424 0.00000 0.39081 42 A26 0.00687 0.01798 0.00000 0.39081 43 A27 -0.01454 0.02095 0.000001000.00000 44 A28 -0.01390 -0.00103 0.000001000.00000 45 A29 -0.00146 -0.01918 0.000001000.00000 46 A30 -0.01688 0.01979 0.000001000.00000 47 D1 0.06131 -0.05689 0.000001000.00000 48 D2 0.06331 -0.05685 0.000001000.00000 49 D3 0.05660 -0.03764 0.000001000.00000 50 D4 0.05861 -0.03760 0.000001000.00000 51 D5 -0.00825 -0.03193 0.000001000.00000 52 D6 -0.00624 -0.03189 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03765 -0.00340 0.000001000.00000 55 D9 0.08898 -0.12678 0.000001000.00000 56 D10 -0.08898 0.12678 0.000001000.00000 57 D11 -0.05133 0.12338 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03765 0.00340 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05133 -0.12338 0.000001000.00000 62 D16 0.06131 -0.05689 0.000001000.00000 63 D17 0.05660 -0.03764 0.000001000.00000 64 D18 -0.00825 -0.03193 0.000001000.00000 65 D19 0.06331 -0.05685 0.000001000.00000 66 D20 0.05861 -0.03760 0.000001000.00000 67 D21 -0.00624 -0.03189 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03765 -0.00340 0.000001000.00000 70 D24 0.08898 -0.12678 0.000001000.00000 71 D25 -0.08898 0.12678 0.000001000.00000 72 D26 -0.05133 0.12338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03765 0.00340 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05133 -0.12338 0.000001000.00000 77 D31 -0.06131 0.05689 0.000001000.00000 78 D32 -0.06331 0.05685 0.000001000.00000 79 D33 0.00825 0.03193 0.000001000.00000 80 D34 0.00624 0.03189 0.000001000.00000 81 D35 -0.05660 0.03764 0.000001000.00000 82 D36 -0.05861 0.03760 0.000001000.00000 83 D37 -0.06131 0.05689 0.000001000.00000 84 D38 0.00825 0.03193 0.000001000.00000 85 D39 -0.05660 0.03764 0.000001000.00000 86 D40 -0.06331 0.05685 0.000001000.00000 87 D41 0.00624 0.03189 0.000001000.00000 88 D42 -0.05861 0.03760 0.000001000.00000 RFO step: Lambda0=1.386317695D-02 Lambda=-5.09731000D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254757 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 ClnCor: largest displacement from symmetrization is 1.20D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 -0.00105 0.00000 -0.00341 -0.00341 2.62401 R2 5.95424 -0.00042 0.00000 -0.01197 -0.01197 5.94226 R3 2.03303 0.00001 0.00000 0.00006 0.00006 2.03309 R4 2.03034 -0.00007 0.00000 -0.00023 -0.00023 2.03011 R5 2.62742 -0.00105 0.00000 -0.00341 -0.00341 2.62401 R6 2.03328 -0.00005 0.00000 -0.00015 -0.00015 2.03313 R7 5.95424 -0.00042 0.00000 -0.01197 -0.01197 5.94226 R8 2.03303 0.00001 0.00000 0.00006 0.00006 2.03309 R9 2.03034 -0.00007 0.00000 -0.00023 -0.00023 2.03011 R10 2.62742 -0.00105 0.00000 -0.00341 -0.00341 2.62401 R11 2.03034 -0.00007 0.00000 -0.00023 -0.00023 2.03011 R12 2.03303 0.00001 0.00000 0.00006 0.00006 2.03309 R13 2.62742 -0.00105 0.00000 -0.00341 -0.00341 2.62401 R14 2.03328 -0.00005 0.00000 -0.00015 -0.00015 2.03313 R15 2.03034 -0.00007 0.00000 -0.00023 -0.00023 2.03011 R16 2.03303 0.00001 0.00000 0.00006 0.00006 2.03309 A1 1.00622 0.00058 0.00000 0.00244 0.00244 1.00866 A2 2.08127 -0.00055 0.00000 -0.00450 -0.00450 2.07676 A3 2.07223 0.00023 0.00000 0.00214 0.00214 2.07437 A4 2.45739 -0.00030 0.00000 -0.00100 -0.00100 2.45639 A5 1.69144 0.00001 0.00000 0.00094 0.00093 1.69237 A6 1.98565 0.00020 0.00000 0.00105 0.00105 1.98670 A7 2.10532 -0.00027 0.00000 -0.00387 -0.00387 2.10145 A8 2.06235 0.00013 0.00000 0.00110 0.00110 2.06345 A9 2.06235 0.00013 0.00000 0.00110 0.00110 2.06345 A10 1.00622 0.00058 0.00000 0.00244 0.00244 1.00866 A11 2.08127 -0.00055 0.00000 -0.00450 -0.00450 2.07676 A12 2.07223 0.00023 0.00000 0.00214 0.00214 2.07437 A13 2.45739 -0.00030 0.00000 -0.00100 -0.00100 2.45639 A14 1.69144 0.00001 0.00000 0.00094 0.00093 1.69237 A15 1.98565 0.00020 0.00000 0.00105 0.00105 1.98670 A16 1.00622 0.00058 0.00000 0.00244 0.00244 1.00866 A17 1.69144 0.00001 0.00000 0.00094 0.00093 1.69237 A18 2.45739 -0.00030 0.00000 -0.00100 -0.00100 2.45639 A19 2.07223 0.00023 0.00000 0.00214 0.00214 2.07437 A20 2.08127 -0.00055 0.00000 -0.00450 -0.00450 2.07676 A21 1.98565 0.00020 0.00000 0.00105 0.00105 1.98670 A22 2.10532 -0.00027 0.00000 -0.00387 -0.00387 2.10145 A23 2.06235 0.00013 0.00000 0.00110 0.00110 2.06345 A24 2.06235 0.00013 0.00000 0.00110 0.00110 2.06345 A25 1.00622 0.00058 0.00000 0.00244 0.00244 1.00866 A26 1.69144 0.00001 0.00000 0.00094 0.00093 1.69237 A27 2.45739 -0.00030 0.00000 -0.00100 -0.00100 2.45639 A28 2.07223 0.00023 0.00000 0.00214 0.00214 2.07437 A29 2.08127 -0.00055 0.00000 -0.00450 -0.00450 2.07676 A30 1.98565 0.00020 0.00000 0.00105 0.00105 1.98670 D1 0.76486 0.00010 0.00000 -0.00177 -0.00177 0.76309 D2 -2.02604 0.00013 0.00000 0.00328 0.00328 -2.02275 D3 3.10635 0.00002 0.00000 -0.00104 -0.00104 3.10532 D4 0.31546 0.00005 0.00000 0.00401 0.00401 0.31947 D5 -0.62015 -0.00013 0.00000 -0.00310 -0.00310 -0.62325 D6 2.87214 -0.00011 0.00000 0.00195 0.00195 2.87409 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05139 -0.00014 0.00000 -0.00141 -0.00141 1.04997 D9 -1.43185 -0.00010 0.00000 -0.00415 -0.00415 -1.43600 D10 1.43185 0.00010 0.00000 0.00415 0.00415 1.43600 D11 -0.65836 -0.00005 0.00000 0.00273 0.00273 -0.65562 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05139 0.00014 0.00000 0.00141 0.00141 -1.04997 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.65836 0.00005 0.00000 -0.00273 -0.00273 0.65562 D16 -0.76486 -0.00010 0.00000 0.00177 0.00177 -0.76309 D17 -3.10635 -0.00002 0.00000 0.00104 0.00104 -3.10532 D18 0.62015 0.00013 0.00000 0.00310 0.00310 0.62325 D19 2.02604 -0.00013 0.00000 -0.00328 -0.00328 2.02275 D20 -0.31546 -0.00005 0.00000 -0.00401 -0.00401 -0.31947 D21 -2.87214 0.00011 0.00000 -0.00195 -0.00195 -2.87409 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05139 0.00014 0.00000 0.00141 0.00141 -1.04997 D24 1.43185 0.00010 0.00000 0.00415 0.00415 1.43600 D25 -1.43185 -0.00010 0.00000 -0.00415 -0.00415 -1.43600 D26 0.65836 0.00005 0.00000 -0.00274 -0.00273 0.65562 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05139 -0.00014 0.00000 -0.00141 -0.00141 1.04997 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65836 -0.00005 0.00000 0.00274 0.00273 -0.65562 D31 0.76486 0.00010 0.00000 -0.00177 -0.00177 0.76309 D32 -2.02604 0.00013 0.00000 0.00328 0.00328 -2.02275 D33 -0.62015 -0.00013 0.00000 -0.00310 -0.00310 -0.62325 D34 2.87214 -0.00011 0.00000 0.00195 0.00195 2.87409 D35 3.10635 0.00002 0.00000 -0.00104 -0.00104 3.10532 D36 0.31546 0.00005 0.00000 0.00401 0.00401 0.31947 D37 -0.76486 -0.00010 0.00000 0.00177 0.00177 -0.76309 D38 0.62015 0.00013 0.00000 0.00310 0.00310 0.62325 D39 -3.10635 -0.00002 0.00000 0.00104 0.00104 -3.10532 D40 2.02604 -0.00013 0.00000 -0.00328 -0.00328 2.02275 D41 -2.87214 0.00011 0.00000 -0.00195 -0.00195 -2.87409 D42 -0.31546 -0.00005 0.00000 -0.00401 -0.00401 -0.31947 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.007593 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-2.551966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410037 -1.358284 0.677437 2 6 0 0.457586 -1.303529 -0.405315 3 6 0 1.465183 -0.349175 -0.450890 4 6 0 -1.465183 0.349175 0.450890 5 6 0 -0.457586 1.303529 0.405315 6 6 0 0.410037 1.358284 -0.677437 7 1 0 -1.203416 -2.084932 0.673638 8 1 0 0.149071 -1.762257 -1.328309 9 1 0 -0.149071 1.762257 1.328309 10 1 0 0.030842 1.134807 -1.657417 11 1 0 1.203416 2.084932 -0.673638 12 1 0 -0.030842 -1.134807 1.657417 13 1 0 2.103266 -0.305514 -1.316006 14 1 0 1.953608 -0.066918 0.463366 15 1 0 -1.953608 0.066918 -0.463366 16 1 0 -2.103266 0.305514 1.316006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388568 0.000000 3 C 2.409953 1.388568 0.000000 4 C 2.019919 2.676109 3.144510 0.000000 5 C 2.676109 2.879482 2.676109 1.388568 0.000000 6 C 3.144510 2.676109 2.019919 2.409953 1.388568 7 H 1.075863 2.129238 3.376216 2.458255 3.479933 8 H 2.121041 1.075886 2.121041 3.198361 3.573868 9 H 3.198361 3.573868 3.198361 2.121041 1.075886 10 H 3.444041 2.774050 2.390657 2.701901 2.126474 11 H 4.035390 3.479933 2.458255 3.376216 2.129238 12 H 1.074287 2.126474 2.701901 2.390657 2.774050 13 H 3.376216 2.129238 1.075863 4.035390 3.479933 14 H 2.701901 2.126474 1.074287 3.444041 2.774050 15 H 2.390657 2.774050 3.444041 1.074287 2.126474 16 H 2.458255 3.479933 4.035390 1.075863 2.129238 6 7 8 9 10 6 C 0.000000 7 H 4.035390 0.000000 8 H 3.198361 2.437444 0.000000 9 H 2.121041 4.042413 4.423654 0.000000 10 H 1.074287 4.162202 2.918094 3.056244 0.000000 11 H 1.075863 4.999576 4.042413 2.437444 1.801524 12 H 3.444041 1.801524 3.056244 2.918094 4.017845 13 H 2.458255 4.249607 2.437444 4.042413 2.546768 14 H 2.390657 3.752785 3.056244 2.918094 3.104656 15 H 2.701901 2.546768 2.918094 3.056244 2.550331 16 H 3.376216 2.633743 4.042413 2.437444 3.752785 11 12 13 14 15 11 H 0.000000 12 H 4.162202 0.000000 13 H 2.633743 3.752785 0.000000 14 H 2.546768 2.550331 1.801524 0.000000 15 H 3.752785 3.104656 4.162202 4.017845 0.000000 16 H 4.249607 2.546768 4.999576 4.162202 1.801524 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 1.009959 -1.204977 2 6 0 -0.628205 1.295458 0.000000 3 6 0 0.000000 1.009959 1.204977 4 6 0 0.000000 -1.009959 -1.204977 5 6 0 0.628205 -1.295458 0.000000 6 6 0 0.000000 -1.009959 1.204977 7 1 0 -0.521198 1.209340 -2.124803 8 1 0 -1.697027 1.418547 0.000000 9 1 0 1.697027 -1.418547 0.000000 10 1 0 -1.065357 -1.129043 1.275165 11 1 0 0.521198 -1.209340 2.124803 12 1 0 1.065357 1.129043 -1.275165 13 1 0 -0.521198 1.209340 2.124803 14 1 0 1.065357 1.129043 1.275165 15 1 0 -1.065357 -1.129043 -1.275165 16 1 0 0.521198 -1.209340 -2.124803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979967 4.0341419 2.4741622 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 231.8526349749 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000173 Ang= -0.02 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) = -231.619316160 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 -0.000366245 -0.000220065 0.000637812 2 6 -0.000126673 -0.000046359 -0.000251984 3 6 0.000685373 0.000345840 0.000005049 4 6 -0.000685373 -0.000345840 -0.000005049 5 6 0.000126673 0.000046359 0.000251984 6 6 0.000366245 0.000220065 -0.000637812 7 1 -0.000210519 0.000065926 0.000049731 8 1 0.000087561 -0.000094738 0.000060794 9 1 -0.000087561 0.000094738 -0.000060794 10 1 -0.000012244 0.000161316 0.000013494 11 1 0.000210519 -0.000065926 -0.000049731 12 1 0.000012244 -0.000161316 -0.000013494 13 1 0.000037679 0.000199489 -0.000099611 14 1 0.000092705 -0.000118018 -0.000061908 15 1 -0.000092705 0.000118018 0.000061908 16 1 -0.000037679 -0.000199489 0.000099611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685373 RMS 0.000244587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653686 RMS 0.000180043 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 0.01011 0.01388 0.01407 Eigenvalues --- 0.01612 0.01987 0.02002 0.02160 0.02635 Eigenvalues --- 0.02648 0.03394 0.03511 0.06024 0.06287 Eigenvalues --- 0.08266 0.08283 0.08741 0.09799 0.10964 Eigenvalues --- 0.11844 0.12519 0.13771 0.14963 0.14979 Eigenvalues --- 0.15394 0.18090 0.28198 0.34439 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34441 0.34469 Eigenvalues --- 0.34552 0.34597 0.34621 0.37306 0.39081 Eigenvalues --- 0.39081 0.426291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.25302 0.25302 0.22632 0.22632 0.22632 D26 D10 D24 D9 D25 1 0.22632 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.02950 -0.00645 0.00000 0.01388 2 R2 -0.65777 0.63232 0.00000 0.00801 3 R3 0.00177 0.00000 0.00001 0.01011 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02950 0.00645 -0.00003 0.01407 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65777 -0.63232 0.00000 0.01987 8 R8 -0.00177 0.00000 0.00000 0.02002 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02950 0.00645 0.00000 0.02635 11 R11 -0.00131 0.00000 0.00010 0.02648 12 R12 -0.00177 0.00000 0.00000 0.03394 13 R13 0.02950 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00131 0.00000 0.00023 0.06287 16 R16 0.00177 0.00000 0.00002 0.08266 17 A1 0.07375 -0.07435 0.00000 0.08283 18 A2 -0.00159 -0.01942 0.00000 0.08741 19 A3 -0.01399 -0.00117 0.00046 0.09799 20 A4 -0.01450 0.02107 0.00000 0.10964 21 A5 0.00686 0.01809 0.00000 0.11844 22 A6 -0.01685 0.01981 0.00000 0.12519 23 A7 0.00000 0.00000 0.00047 0.13771 24 A8 0.01047 0.00021 0.00000 0.14963 25 A9 -0.01047 -0.00021 0.00000 0.14979 26 A10 -0.07375 0.07435 0.00000 0.15394 27 A11 0.00159 0.01942 0.00000 0.18090 28 A12 0.01399 0.00117 -0.00006 0.28198 29 A13 0.01450 -0.02107 0.00000 0.34439 30 A14 -0.00686 -0.01809 0.00000 0.34439 31 A15 0.01685 -0.01981 0.00000 0.34439 32 A16 -0.07375 0.07435 0.00000 0.34441 33 A17 -0.00686 -0.01809 0.00000 0.34441 34 A18 0.01450 -0.02107 0.00000 0.34441 35 A19 0.01399 0.00117 0.00015 0.34469 36 A20 0.00159 0.01942 -0.00011 0.34552 37 A21 0.01685 -0.01981 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00007 0.34621 39 A23 -0.01047 -0.00021 0.00000 0.37306 40 A24 0.01047 0.00021 0.00000 0.39081 41 A25 0.07375 -0.07435 0.00000 0.39081 42 A26 0.00686 0.01809 0.00152 0.42629 43 A27 -0.01450 0.02107 0.000001000.00000 44 A28 -0.01399 -0.00117 0.000001000.00000 45 A29 -0.00159 -0.01942 0.000001000.00000 46 A30 -0.01685 0.01981 0.000001000.00000 47 D1 0.06143 -0.05697 0.000001000.00000 48 D2 0.06352 -0.05693 0.000001000.00000 49 D3 0.05650 -0.03716 0.000001000.00000 50 D4 0.05858 -0.03712 0.000001000.00000 51 D5 -0.00832 -0.03209 0.000001000.00000 52 D6 -0.00623 -0.03205 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03758 -0.00311 0.000001000.00000 55 D9 0.08895 -0.12736 0.000001000.00000 56 D10 -0.08895 0.12736 0.000001000.00000 57 D11 -0.05137 0.12425 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03758 0.00311 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05137 -0.12425 0.000001000.00000 62 D16 0.06143 -0.05697 0.000001000.00000 63 D17 0.05650 -0.03716 0.000001000.00000 64 D18 -0.00832 -0.03209 0.000001000.00000 65 D19 0.06352 -0.05693 0.000001000.00000 66 D20 0.05858 -0.03712 0.000001000.00000 67 D21 -0.00623 -0.03205 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03758 -0.00311 0.000001000.00000 70 D24 0.08895 -0.12736 0.000001000.00000 71 D25 -0.08895 0.12736 0.000001000.00000 72 D26 -0.05137 0.12425 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03758 0.00311 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05137 -0.12425 0.000001000.00000 77 D31 -0.06143 0.05697 0.000001000.00000 78 D32 -0.06352 0.05693 0.000001000.00000 79 D33 0.00832 0.03209 0.000001000.00000 80 D34 0.00623 0.03205 0.000001000.00000 81 D35 -0.05650 0.03716 0.000001000.00000 82 D36 -0.05858 0.03712 0.000001000.00000 83 D37 -0.06143 0.05697 0.000001000.00000 84 D38 0.00832 0.03209 0.000001000.00000 85 D39 -0.05650 0.03716 0.000001000.00000 86 D40 -0.06352 0.05693 0.000001000.00000 87 D41 0.00623 0.03205 0.000001000.00000 88 D42 -0.05858 0.03712 0.000001000.00000 RFO step: Lambda0=1.388280697D-02 Lambda=-1.06597585D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124917 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.63D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62401 0.00065 0.00000 0.00167 0.00167 2.62568 R2 5.94226 0.00021 0.00000 0.00196 0.00196 5.94422 R3 2.03309 0.00011 0.00000 0.00027 0.00027 2.03336 R4 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R5 2.62401 0.00065 0.00000 0.00167 0.00167 2.62568 R6 2.03313 -0.00004 0.00000 -0.00010 -0.00010 2.03303 R7 5.94226 0.00021 0.00000 0.00196 0.00196 5.94422 R8 2.03309 0.00011 0.00000 0.00027 0.00027 2.03336 R9 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R10 2.62401 0.00065 0.00000 0.00167 0.00167 2.62568 R11 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R12 2.03309 0.00011 0.00000 0.00027 0.00027 2.03336 R13 2.62401 0.00065 0.00000 0.00167 0.00167 2.62568 R14 2.03313 -0.00004 0.00000 -0.00010 -0.00010 2.03303 R15 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R16 2.03309 0.00011 0.00000 0.00027 0.00027 2.03336 A1 1.00866 -0.00031 0.00000 -0.00074 -0.00074 1.00792 A2 2.07676 0.00023 0.00000 0.00085 0.00085 2.07762 A3 2.07437 -0.00004 0.00000 -0.00056 -0.00055 2.07381 A4 2.45639 -0.00004 0.00000 -0.00103 -0.00103 2.45536 A5 1.69237 0.00017 0.00000 0.00122 0.00122 1.69359 A6 1.98670 -0.00010 0.00000 -0.00022 -0.00022 1.98648 A7 2.10145 -0.00001 0.00000 0.00059 0.00059 2.10204 A8 2.06345 0.00000 0.00000 -0.00042 -0.00042 2.06303 A9 2.06345 0.00000 0.00000 -0.00042 -0.00042 2.06303 A10 1.00866 -0.00031 0.00000 -0.00074 -0.00074 1.00792 A11 2.07676 0.00023 0.00000 0.00085 0.00085 2.07762 A12 2.07437 -0.00004 0.00000 -0.00056 -0.00055 2.07381 A13 2.45639 -0.00004 0.00000 -0.00103 -0.00103 2.45536 A14 1.69237 0.00017 0.00000 0.00122 0.00122 1.69359 A15 1.98670 -0.00010 0.00000 -0.00022 -0.00022 1.98648 A16 1.00866 -0.00031 0.00000 -0.00074 -0.00074 1.00792 A17 1.69237 0.00017 0.00000 0.00122 0.00122 1.69359 A18 2.45639 -0.00004 0.00000 -0.00103 -0.00103 2.45536 A19 2.07437 -0.00004 0.00000 -0.00056 -0.00055 2.07381 A20 2.07676 0.00023 0.00000 0.00085 0.00085 2.07762 A21 1.98670 -0.00010 0.00000 -0.00022 -0.00022 1.98648 A22 2.10145 -0.00001 0.00000 0.00059 0.00059 2.10204 A23 2.06345 0.00000 0.00000 -0.00042 -0.00042 2.06303 A24 2.06345 0.00000 0.00000 -0.00042 -0.00042 2.06303 A25 1.00866 -0.00031 0.00000 -0.00074 -0.00074 1.00792 A26 1.69237 0.00017 0.00000 0.00122 0.00122 1.69359 A27 2.45639 -0.00004 0.00000 -0.00103 -0.00103 2.45536 A28 2.07437 -0.00004 0.00000 -0.00056 -0.00055 2.07381 A29 2.07676 0.00023 0.00000 0.00085 0.00085 2.07762 A30 1.98670 -0.00010 0.00000 -0.00022 -0.00022 1.98648 D1 0.76309 0.00003 0.00000 -0.00014 -0.00014 0.76295 D2 -2.02275 0.00003 0.00000 0.00075 0.00075 -2.02200 D3 3.10532 -0.00014 0.00000 -0.00178 -0.00178 3.10354 D4 0.31947 -0.00014 0.00000 -0.00089 -0.00089 0.31858 D5 -0.62325 -0.00002 0.00000 -0.00172 -0.00172 -0.62496 D6 2.87409 -0.00002 0.00000 -0.00083 -0.00083 2.87326 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04997 0.00009 0.00000 0.00130 0.00131 1.05128 D9 -1.43600 0.00003 0.00000 0.00104 0.00104 -1.43495 D10 1.43600 -0.00003 0.00000 -0.00104 -0.00104 1.43495 D11 -0.65562 0.00006 0.00000 0.00026 0.00026 -0.65536 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04997 -0.00009 0.00000 -0.00130 -0.00131 -1.05128 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65562 -0.00006 0.00000 -0.00026 -0.00026 0.65536 D16 -0.76309 -0.00003 0.00000 0.00014 0.00014 -0.76295 D17 -3.10532 0.00014 0.00000 0.00178 0.00178 -3.10354 D18 0.62325 0.00002 0.00000 0.00172 0.00172 0.62496 D19 2.02275 -0.00003 0.00000 -0.00075 -0.00075 2.02200 D20 -0.31947 0.00014 0.00000 0.00089 0.00089 -0.31858 D21 -2.87409 0.00002 0.00000 0.00083 0.00083 -2.87326 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04997 -0.00009 0.00000 -0.00130 -0.00131 -1.05128 D24 1.43600 -0.00003 0.00000 -0.00104 -0.00104 1.43495 D25 -1.43600 0.00003 0.00000 0.00104 0.00104 -1.43495 D26 0.65562 -0.00006 0.00000 -0.00026 -0.00026 0.65536 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04997 0.00009 0.00000 0.00130 0.00131 1.05128 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65562 0.00006 0.00000 0.00026 0.00026 -0.65536 D31 0.76309 0.00003 0.00000 -0.00014 -0.00014 0.76295 D32 -2.02275 0.00003 0.00000 0.00075 0.00075 -2.02200 D33 -0.62325 -0.00002 0.00000 -0.00172 -0.00172 -0.62496 D34 2.87409 -0.00002 0.00000 -0.00083 -0.00083 2.87326 D35 3.10532 -0.00014 0.00000 -0.00178 -0.00178 3.10354 D36 0.31947 -0.00014 0.00000 -0.00089 -0.00089 0.31858 D37 -0.76309 -0.00003 0.00000 0.00014 0.00014 -0.76295 D38 0.62325 0.00002 0.00000 0.00172 0.00172 0.62496 D39 -3.10532 0.00014 0.00000 0.00178 0.00178 -3.10354 D40 2.02275 -0.00003 0.00000 -0.00075 -0.00075 2.02200 D41 -2.87409 0.00002 0.00000 0.00083 0.00083 -2.87326 D42 -0.31947 0.00014 0.00000 0.00089 0.00089 -0.31858 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.004298 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-5.330608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410775 -1.358203 0.678355 2 6 0 0.457779 -1.303287 -0.404778 3 6 0 1.465955 -0.348282 -0.450881 4 6 0 -1.465955 0.348282 0.450881 5 6 0 -0.457779 1.303287 0.404778 6 6 0 0.410775 1.358203 -0.678355 7 1 0 -1.205302 -2.083810 0.674445 8 1 0 0.149029 -1.761635 -1.327823 9 1 0 -0.149029 1.761635 1.327823 10 1 0 0.031123 1.135920 -1.658382 11 1 0 1.205302 2.083810 -0.674445 12 1 0 -0.031123 -1.135920 1.658382 13 1 0 2.103521 -0.303240 -1.316487 14 1 0 1.955096 -0.067080 0.463266 15 1 0 -1.955096 0.067080 -0.463266 16 1 0 -2.103521 0.303240 1.316487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389452 0.000000 3 C 2.411893 1.389452 0.000000 4 C 2.019218 2.675926 3.145547 0.000000 5 C 2.675926 2.878863 2.675926 1.389452 0.000000 6 C 3.145547 2.675926 2.019218 2.411893 1.389452 7 H 1.076009 2.130675 3.378466 2.456216 3.479072 8 H 2.121529 1.075835 2.121529 3.197454 3.572655 9 H 3.197454 3.572655 3.197454 2.121529 1.075835 10 H 3.446196 2.775480 2.391580 2.703814 2.126891 11 H 4.035992 3.479072 2.456216 3.378466 2.130675 12 H 1.074243 2.126891 2.703814 2.391580 2.775480 13 H 3.378466 2.130675 1.076009 4.035992 3.479072 14 H 2.703814 2.126891 1.074243 3.446196 2.775480 15 H 2.391580 2.775480 3.446196 1.074243 2.126891 16 H 2.456216 3.479072 4.035992 1.076009 2.130675 6 7 8 9 10 6 C 0.000000 7 H 4.035992 0.000000 8 H 3.197454 2.438665 0.000000 9 H 2.121529 4.041048 4.422072 0.000000 10 H 1.074243 4.163832 2.918732 3.056369 0.000000 11 H 1.076009 4.999958 4.041048 2.438665 1.801478 12 H 3.446196 1.801478 3.056369 2.918732 4.020704 13 H 2.456216 4.252359 2.438665 4.041048 2.546155 14 H 2.391580 3.754985 3.056369 2.918732 3.106488 15 H 2.703814 2.546155 2.918732 3.056369 2.552604 16 H 3.378466 2.630024 4.041048 2.438665 3.754985 11 12 13 14 15 11 H 0.000000 12 H 4.163832 0.000000 13 H 2.630024 3.754985 0.000000 14 H 2.546155 2.552604 1.801478 0.000000 15 H 3.754985 3.106488 4.163832 4.020704 0.000000 16 H 4.252359 2.546155 4.999958 4.163832 1.801478 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 1.009609 -1.205947 2 6 0 -0.628323 1.295057 0.000000 3 6 0 0.000000 1.009609 1.205947 4 6 0 0.000000 -1.009609 -1.205947 5 6 0 0.628323 -1.295057 0.000000 6 6 0 0.000000 -1.009609 1.205947 7 1 0 -0.521463 1.207200 -2.126180 8 1 0 -1.697215 1.417090 0.000000 9 1 0 1.697215 -1.417090 0.000000 10 1 0 -1.065093 -1.130551 1.276302 11 1 0 0.521463 -1.207200 2.126180 12 1 0 1.065093 1.130551 -1.276302 13 1 0 -0.521463 1.207200 2.126180 14 1 0 1.065093 1.130551 1.276302 15 1 0 -1.065093 -1.130551 -1.276302 16 1 0 0.521463 -1.207200 -2.126180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915698 4.0364193 2.4733080 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 231.7963286138 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\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000157 Ang= -0.02 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) = -231.619321181 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000116520 -0.000068615 -0.000064748 2 6 -0.000045109 0.000148837 0.000058143 3 6 -0.000027041 -0.000145870 0.000021634 4 6 0.000027041 0.000145870 -0.000021634 5 6 0.000045109 -0.000148837 -0.000058143 6 6 -0.000116520 0.000068615 0.000064748 7 1 0.000006341 0.000016834 -0.000044248 8 1 0.000057852 -0.000088108 0.000017348 9 1 -0.000057852 0.000088108 -0.000017348 10 1 0.000031840 0.000044430 -0.000036416 11 1 -0.000006341 -0.000016834 0.000044248 12 1 -0.000031840 -0.000044430 0.000036416 13 1 -0.000044547 -0.000010551 -0.000013629 14 1 0.000062202 0.000006177 -0.000020169 15 1 -0.000062202 -0.000006177 0.000020169 16 1 0.000044547 0.000010551 0.000013629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148837 RMS 0.000063615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164259 RMS 0.000052857 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 --- -0.00122 0.00457 0.00800 0.01387 0.01613 Eigenvalues --- 0.01924 0.01989 0.02004 0.02160 0.02185 Eigenvalues --- 0.02636 0.03394 0.03515 0.04920 0.06021 Eigenvalues --- 0.08286 0.08543 0.08742 0.10767 0.10963 Eigenvalues --- 0.11844 0.12519 0.13038 0.14959 0.14976 Eigenvalues --- 0.15390 0.18093 0.28276 0.34439 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34441 0.34464 Eigenvalues --- 0.34570 0.34597 0.34629 0.37309 0.39081 Eigenvalues --- 0.39081 0.471711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D5 D18 D33 D38 D6 1 0.28718 -0.28718 0.28718 -0.28717 0.23961 D21 D34 D41 D1 D31 1 -0.23961 0.23961 -0.23961 0.17967 0.17967 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9718 Tangent TS vect // Eig F Eigenval 1 R1 0.02948 -0.00645 0.00000 0.01387 2 R2 -0.65786 0.63281 0.00000 0.00457 3 R3 0.00177 0.00000 0.00000 0.00800 4 R4 0.00131 0.00000 -0.00017 -0.00122 5 R5 -0.02948 0.00645 0.00000 0.01613 6 R6 0.00000 0.00000 0.00007 0.01924 7 R7 0.65786 -0.63281 0.00000 0.01989 8 R8 -0.00177 0.00000 0.00000 0.02004 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02948 0.00645 -0.00002 0.02185 11 R11 -0.00131 0.00000 0.00000 0.02636 12 R12 -0.00177 0.00000 0.00000 0.03394 13 R13 0.02948 -0.00645 0.00000 0.03515 14 R14 0.00000 0.00000 0.00019 0.04920 15 R15 0.00131 0.00000 0.00000 0.06021 16 R16 0.00177 0.00000 0.00000 0.08286 17 A1 0.07365 -0.07430 0.00004 0.08543 18 A2 -0.00144 -0.01925 0.00000 0.08742 19 A3 -0.01405 -0.00114 -0.00010 0.10767 20 A4 -0.01450 0.02099 0.00000 0.10963 21 A5 0.00692 0.01800 0.00000 0.11844 22 A6 -0.01689 0.01974 0.00000 0.12519 23 A7 0.00000 0.00000 0.00009 0.13038 24 A8 0.01050 0.00021 0.00000 0.14959 25 A9 -0.01050 -0.00021 0.00000 0.14976 26 A10 -0.07365 0.07430 0.00000 0.15390 27 A11 0.00144 0.01925 0.00000 0.18093 28 A12 0.01405 0.00114 0.00005 0.28276 29 A13 0.01450 -0.02099 0.00000 0.34439 30 A14 -0.00692 -0.01800 0.00000 0.34439 31 A15 0.01689 -0.01974 0.00000 0.34439 32 A16 -0.07365 0.07430 0.00000 0.34441 33 A17 -0.00692 -0.01800 0.00000 0.34441 34 A18 0.01450 -0.02099 0.00000 0.34441 35 A19 0.01405 0.00114 0.00000 0.34464 36 A20 0.00144 0.01925 0.00002 0.34570 37 A21 0.01689 -0.01974 0.00000 0.34597 38 A22 0.00000 0.00000 0.00001 0.34629 39 A23 -0.01050 -0.00021 0.00000 0.37309 40 A24 0.01050 0.00021 0.00000 0.39081 41 A25 0.07365 -0.07430 0.00000 0.39081 42 A26 0.00692 0.01800 -0.00039 0.47171 43 A27 -0.01450 0.02099 0.000001000.00000 44 A28 -0.01405 -0.00114 0.000001000.00000 45 A29 -0.00144 -0.01925 0.000001000.00000 46 A30 -0.01689 0.01974 0.000001000.00000 47 D1 0.06138 -0.05696 0.000001000.00000 48 D2 0.06348 -0.05692 0.000001000.00000 49 D3 0.05646 -0.03736 0.000001000.00000 50 D4 0.05856 -0.03732 0.000001000.00000 51 D5 -0.00830 -0.03208 0.000001000.00000 52 D6 -0.00620 -0.03204 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03754 -0.00307 0.000001000.00000 55 D9 0.08886 -0.12672 0.000001000.00000 56 D10 -0.08886 0.12672 0.000001000.00000 57 D11 -0.05132 0.12365 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03754 0.00307 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05132 -0.12365 0.000001000.00000 62 D16 0.06138 -0.05696 0.000001000.00000 63 D17 0.05646 -0.03736 0.000001000.00000 64 D18 -0.00830 -0.03208 0.000001000.00000 65 D19 0.06348 -0.05692 0.000001000.00000 66 D20 0.05856 -0.03732 0.000001000.00000 67 D21 -0.00620 -0.03204 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03754 -0.00307 0.000001000.00000 70 D24 0.08886 -0.12672 0.000001000.00000 71 D25 -0.08886 0.12672 0.000001000.00000 72 D26 -0.05132 0.12365 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03754 0.00307 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05132 -0.12365 0.000001000.00000 77 D31 -0.06138 0.05696 0.000001000.00000 78 D32 -0.06348 0.05692 0.000001000.00000 79 D33 0.00830 0.03208 0.000001000.00000 80 D34 0.00620 0.03204 0.000001000.00000 81 D35 -0.05646 0.03736 0.000001000.00000 82 D36 -0.05856 0.03732 0.000001000.00000 83 D37 -0.06138 0.05696 0.000001000.00000 84 D38 0.00830 0.03208 0.000001000.00000 85 D39 -0.05646 0.03736 0.000001000.00000 86 D40 -0.06348 0.05692 0.000001000.00000 87 D41 0.00620 0.03204 0.000001000.00000 88 D42 -0.05856 0.03732 0.000001000.00000 RFO step: Lambda0=1.387312516D-02 Lambda= 2.28513523D-05. Inconsistency: ModMin= 2 Eigenvalue= 4.56660992D-03. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Nov 26 15:54:06 2013. Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1