Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6960. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 2.99848 0.135 -0.22521 C 1.88123 -0.14877 0.44521 C 0.55954 -0.5041 -0.17887 C -0.55954 0.5041 0.17887 C -1.88123 0.14877 -0.44521 C -2.99848 -0.135 0.22521 H 3.92368 0.39171 0.28403 H 1.89638 -0.11594 1.53648 H -1.89638 0.11594 -1.53648 H -3.03217 -0.11704 1.31305 H -3.92368 -0.39171 -0.28403 H 3.03217 0.11704 -1.31305 H 0.24429 -1.50165 0.16007 H 0.66816 -0.56228 -1.26991 H -0.66816 0.56228 1.26991 H -0.24429 1.50165 -0.16007 ------------------ Boat_transopt_fail ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55954 0.5041 0.17887 C -1.88123 0.14877 -0.44521 C -2.99848 -0.135 0.22521 C 2.99848 0.135 -0.22521 C 1.88123 -0.14877 0.44521 C 0.55954 -0.5041 -0.17887 H -0.24429 1.50165 -0.16007 H -1.89638 0.11594 -1.53648 H 1.89638 -0.11594 1.53648 H 0.66816 -0.56228 -1.26991 H 0.24429 -1.50165 0.16007 H -0.66816 0.56228 1.26991 H -3.92368 -0.39171 -0.28403 H -3.03217 -0.11704 1.31305 H 3.03217 0.11704 -1.31305 H 3.92368 0.39171 0.28403 Iteration 1 RMS(Cart)= 0.14462219 RMS(Int)= 1.09135301 Iteration 2 RMS(Cart)= 0.13075949 RMS(Int)= 1.04931915 Iteration 3 RMS(Cart)= 0.11066203 RMS(Int)= 1.01591248 Iteration 4 RMS(Cart)= 0.09196686 RMS(Int)= 0.99109438 Iteration 5 RMS(Cart)= 0.07293062 RMS(Int)= 0.97199391 Iteration 6 RMS(Cart)= 0.06519715 RMS(Int)= 0.95696624 Iteration 7 RMS(Cart)= 0.05935941 RMS(Int)= 0.94538845 Iteration 8 RMS(Cart)= 0.05458063 RMS(Int)= 0.93623678 Iteration 9 RMS(Cart)= 0.05167975 RMS(Int)= 0.92898278 Iteration 10 RMS(Cart)= 0.04902151 RMS(Int)= 0.92280240 Iteration 11 RMS(Cart)= 0.05566886 RMS(Int)= 0.90211625 Iteration 12 RMS(Cart)= 0.04470717 RMS(Int)= 0.89016640 Iteration 13 RMS(Cart)= 0.04931955 RMS(Int)= 0.86136728 Iteration 14 RMS(Cart)= 0.04501357 RMS(Int)= 0.84344551 Iteration 15 RMS(Cart)= 0.04210729 RMS(Int)= 0.83213230 Iteration 16 RMS(Cart)= 0.03961653 RMS(Int)= 0.82464446 Iteration 17 RMS(Cart)= 0.02462633 RMS(Int)= 0.81954455 Iteration 18 RMS(Cart)= 0.00809990 RMS(Int)= 0.81587344 Iteration 19 RMS(Cart)= 0.00520945 RMS(Int)= 0.81301331 Iteration 20 RMS(Cart)= 0.00389619 RMS(Int)= 0.81072900 Iteration 21 RMS(Cart)= 0.00308384 RMS(Int)= 0.80888394 Iteration 22 RMS(Cart)= 0.00249045 RMS(Int)= 0.80738601 Iteration 23 RMS(Cart)= 0.00202575 RMS(Int)= 0.80616699 Iteration 24 RMS(Cart)= 0.00165207 RMS(Int)= 0.80517377 Iteration 25 RMS(Cart)= 0.00134857 RMS(Int)= 0.80436403 Iteration 26 RMS(Cart)= 0.00110117 RMS(Int)= 0.80370363 Iteration 27 RMS(Cart)= 0.00089921 RMS(Int)= 0.80316490 Iteration 28 RMS(Cart)= 0.00073428 RMS(Int)= 0.80272536 Iteration 29 RMS(Cart)= 0.00059958 RMS(Int)= 0.80236670 Iteration 30 RMS(Cart)= 0.00048957 RMS(Int)= 0.80207402 Iteration 31 RMS(Cart)= 0.00039973 RMS(Int)= 0.80183516 Iteration 32 RMS(Cart)= 0.00032636 RMS(Int)= 0.80164022 Iteration 33 RMS(Cart)= 0.00026645 RMS(Int)= 0.80148111 Iteration 34 RMS(Cart)= 0.00021754 RMS(Int)= 0.80135124 Iteration 35 RMS(Cart)= 0.00017760 RMS(Int)= 0.80124524 Iteration 36 RMS(Cart)= 0.00014499 RMS(Int)= 0.80115871 Iteration 37 RMS(Cart)= 0.00011837 RMS(Int)= 0.80108809 Iteration 38 RMS(Cart)= 0.00009663 RMS(Int)= 0.80103044 Iteration 39 RMS(Cart)= 0.00007888 RMS(Int)= 0.80098338 Iteration 40 RMS(Cart)= 0.00006440 RMS(Int)= 0.80094496 Iteration 41 RMS(Cart)= 0.00005257 RMS(Int)= 0.80091361 Iteration 42 RMS(Cart)= 0.00004292 RMS(Int)= 0.80088801 Iteration 43 RMS(Cart)= 0.00003503 RMS(Int)= 0.80086711 Iteration 44 RMS(Cart)= 0.00002860 RMS(Int)= 0.80085006 Iteration 45 RMS(Cart)= 0.00002335 RMS(Int)= 0.80083613 Iteration 46 RMS(Cart)= 0.00001906 RMS(Int)= 0.80082477 Iteration 47 RMS(Cart)= 0.00001556 RMS(Int)= 0.80081549 Iteration 48 RMS(Cart)= 0.00001270 RMS(Int)= 0.80080791 Iteration 49 RMS(Cart)= 0.00001037 RMS(Int)= 0.80080173 Iteration 50 RMS(Cart)= 0.00000846 RMS(Int)= 0.80079668 Iteration 51 RMS(Cart)= 0.00000691 RMS(Int)= 0.80079256 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.80078920 Iteration 53 RMS(Cart)= 0.00000460 RMS(Int)= 0.80078645 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078421 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80078238 Iteration 56 RMS(Cart)= 0.00000250 RMS(Int)= 0.80078089 Iteration 57 RMS(Cart)= 0.00000204 RMS(Int)= 0.80077967 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077867 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077786 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077720 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077666 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077621 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077585 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077556 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077532 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077512 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077496 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077483 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077472 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077464 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7283 0.1613 0.2083 1.2916 2 11.3760 7.1147 -4.2252 -4.2613 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7283 -0.1613 -0.1143 0.7084 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1147 4.2252 4.1891 0.9915 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7283 -0.1613 -0.1143 0.7084 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7283 0.1613 0.2083 1.2916 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4911 0.9624 0.7377 0.4713 0.6389 18 2.1270 1.9070 -0.1055 -0.2199 2.0843 19 2.1233 2.2736 -0.1040 0.1503 -1.4456 20 2.5385 2.1736 -0.3250 -0.3648 1.1225 21 1.6759 1.6318 0.1186 -0.0440 -0.3711 22 2.0329 2.1026 -0.0857 0.0697 -0.8128 23 2.1869 2.2112 0.0000 0.0243 24 2.0765 1.9860 -0.0284 -0.0905 3.1851 25 2.0197 1.9860 0.0284 -0.0337 -1.1851 26 1.9665 0.9624 -0.7377 -1.0041 1.3611 27 1.9159 1.9070 0.1055 -0.0089 -0.0843 28 1.9154 2.2736 0.1040 0.3582 3.4456 29 1.8884 2.1736 0.3250 0.2852 0.8775 30 1.9131 1.6318 -0.1186 -0.2812 2.3711 31 1.8614 2.1026 0.0857 0.2411 2.8128 32 1.9665 0.9624 -0.7377 -1.0041 1.3611 33 1.9131 1.6318 -0.1186 -0.2812 2.3711 34 1.8884 2.1736 0.3250 0.2852 0.8775 35 1.9154 2.2736 0.1040 0.3582 3.4456 36 1.9159 1.9070 0.1055 -0.0089 -0.0843 37 1.8614 2.1026 0.0857 0.2411 2.8128 38 2.1869 2.2112 0.0000 0.0243 39 2.0197 1.9860 0.0284 -0.0337 -1.1851 40 2.0765 1.9860 -0.0284 -0.0905 3.1851 41 0.4911 0.9624 0.7377 0.4713 0.6389 42 1.6759 1.6318 0.1186 -0.0440 -0.3711 43 2.5385 2.1736 -0.3250 -0.3648 1.1225 44 2.1233 2.2736 -0.1040 0.1503 -1.4456 45 2.1270 1.9070 -0.1055 -0.2199 2.0843 46 2.0329 2.1026 -0.0857 0.0697 -0.8128 47 0.4576 1.0765 0.8062 0.6189 0.7677 48 -2.6701 -1.5665 0.8060 1.1036 1.3692 49 3.1343 -3.1255 -2.6209 -6.2598 2.3884 50 0.0066 0.5146 0.5205 0.5080 0.9760 51 -0.0122 0.0208 -0.0274 0.0330 -1.2054 52 -3.1399 -2.6223 3.1140 0.5176 0.1662 53 3.1416 3.1416 0.0000 0.0000 54 0.3979 0.7278 0.3027 0.3299 1.0900 55 -2.4057 -1.5621 0.6928 0.8436 1.2177 56 2.4057 1.5621 -0.6928 -0.8436 1.2177 57 -0.3380 -0.8516 -0.3901 -0.5136 1.3167 58 3.1416 3.1416 0.0000 0.0000 59 -0.3979 -0.7278 -0.3027 -0.3299 1.0900 60 3.1416 3.1416 0.0000 0.0000 61 0.3380 0.8516 0.3901 0.5136 1.3167 62 -2.0700 -1.0765 0.8062 0.9935 1.2323 63 2.1075 3.1255 -2.6209 1.0180 -0.3884 64 0.0670 -0.0208 -0.0274 -0.0878 3.2054 65 1.0581 1.5665 0.8060 0.5084 0.6308 66 -1.0476 -0.5146 0.5205 0.5330 1.0240 67 -3.0881 2.6223 3.1140 5.7104 1.8338 68 3.1416 3.1416 0.0000 0.0000 69 -1.0033 -0.7278 0.3027 0.2754 0.9100 70 1.0202 1.5621 0.6928 0.5420 0.7823 71 -1.0202 -1.5621 -0.6928 -0.5420 0.7823 72 1.1182 0.8516 -0.3901 -0.2665 0.6833 73 3.1416 3.1416 0.0000 0.0000 74 1.0033 0.7278 -0.3027 -0.2754 0.9100 75 3.1416 3.1416 0.0000 0.0000 76 -1.1182 -0.8516 0.3901 0.2665 0.6833 77 2.0700 1.0765 -0.8062 -0.9935 1.2323 78 -1.0581 -1.5665 -0.8060 -0.5084 0.6308 79 -0.0670 0.0208 0.0274 0.0878 3.2054 80 3.0881 -2.6223 -3.1140 -5.7104 1.8338 81 -2.1075 -3.1255 2.6209 -1.0180 -0.3884 82 1.0476 0.5146 -0.5205 -0.5330 1.0240 83 -0.4576 -1.0765 -0.8062 -0.6189 0.7677 84 0.0122 -0.0208 0.0274 -0.0330 -1.2054 85 -3.1343 3.1255 2.6209 6.2598 2.3884 86 2.6701 1.5665 -0.8060 -1.1036 1.3692 87 3.1399 2.6223 -3.1140 -0.5176 0.1662 88 -0.0066 -0.5146 -0.5205 -0.5080 0.9760 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) 3.7649 6.0199 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7649 1.5482 6.0199 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 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 1.0868 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 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1423 28.1403 112.6708 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2632 121.8653 109.7727 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2688 121.659 109.7472 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5395 145.4435 108.197 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4976 96.0196 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4674 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6945 125.2997 125.2997 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7888 118.9768 115.7191 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7888 115.7191 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1423 112.6708 28.1403 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2632 109.7727 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2688 109.7472 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5395 108.197 145.4435 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4976 109.611 96.0196 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4674 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1423 112.6708 28.1403 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4976 109.611 96.0196 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5395 108.197 145.4435 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2688 109.7472 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2632 109.7727 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4674 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6945 125.2997 125.2997 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7888 115.7191 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7888 118.9768 115.7191 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1423 28.1403 112.6708 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4976 96.0196 109.611 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5395 145.4435 108.197 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2688 121.659 109.7472 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2632 121.8653 109.7727 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4674 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6783 26.2163 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7565 -152.9861 -60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0787 179.5813 -120.75 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4865 0.3789 60.0245 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1899 -0.7016 -3.8402 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2449 -179.904 176.9343 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7025 22.7978 57.4837 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.5033 -137.8368 -58.4509 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.5033 137.8368 58.4509 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.7942 -19.3654 -64.0654 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7025 -22.7978 -57.4837 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.7942 19.3654 64.0654 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6783 -118.5996 -26.2163 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.0787 120.75 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1899 3.8402 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7565 60.6259 152.9861 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4865 -60.0245 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2449 -176.9343 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7025 -57.4837 -22.7978 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.5033 58.4509 137.8368 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.5033 -58.4509 -137.8368 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.7942 64.0654 19.3654 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7025 57.4837 22.7978 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.7942 -64.0654 -19.3654 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6783 118.5996 26.2163 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7565 -60.6259 -152.9861 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1899 -3.8402 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2449 176.9343 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.0787 -120.75 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4865 60.0245 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6783 -26.2163 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1899 0.7016 3.8402 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.0787 -179.5813 120.75 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7565 152.9861 60.6259 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2449 179.904 -176.9343 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4865 -0.3789 -60.0245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845574 0.296372 -0.222991 2 6 0 1.266105 -0.875839 0.388975 3 6 0 0.380637 -1.828124 -0.238297 4 6 0 -0.380637 1.828124 0.238297 5 6 0 -1.266105 0.875839 -0.388975 6 6 0 -1.845574 -0.296372 0.222991 7 1 0 2.484086 0.804718 0.504431 8 1 0 1.121296 -0.783756 1.467275 9 1 0 -1.121296 0.783756 -1.467275 10 1 0 -1.727081 -0.698075 1.232826 11 1 0 -2.484086 -0.804718 -0.504431 12 1 0 1.727081 0.698075 -1.232826 13 1 0 0.127620 -2.612700 0.479811 14 1 0 -0.030140 -1.850299 -1.251185 15 1 0 0.030140 1.850299 1.251185 16 1 0 -0.127620 2.612700 -0.479811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443734 0.000000 3 C 2.580651 1.443734 0.000000 4 C 2.741362 3.169523 3.764947 0.000000 5 C 3.169523 3.175794 3.169523 1.443734 0.000000 6 C 3.764947 3.169523 2.741362 2.580651 1.443734 7 H 1.093278 2.078722 3.450797 3.053657 3.855796 8 H 2.132664 1.091869 2.132664 3.253937 3.449580 9 H 3.253937 3.449580 3.253937 2.132664 1.091869 10 H 3.983992 3.114939 2.807790 3.030459 2.306501 11 H 4.476334 3.855796 3.053657 3.450797 2.078722 12 H 1.093239 2.306501 3.030459 2.807790 3.114939 13 H 3.450797 2.078722 1.093278 4.476334 3.855796 14 H 3.030459 2.306501 1.093239 3.983992 3.114939 15 H 2.807790 3.114939 3.983992 1.093239 2.306501 16 H 3.053657 3.855796 4.476334 1.093278 2.078722 6 7 8 9 10 6 C 0.000000 7 H 4.476334 0.000000 8 H 3.253937 2.303804 0.000000 9 H 2.132664 4.109361 4.012219 0.000000 10 H 1.093239 4.530218 2.859294 3.139003 0.000000 11 H 1.093278 5.318912 4.109361 2.303804 1.898023 12 H 3.983992 1.898023 3.139003 2.859294 4.467651 13 H 3.053657 4.151179 2.303804 4.109361 2.769970 14 H 2.807790 4.056185 3.139003 2.859294 3.221418 15 H 3.030459 2.769970 2.859294 3.139003 3.095541 16 H 3.450797 3.325438 4.109361 2.303804 4.056185 11 12 13 14 15 11 H 0.000000 12 H 4.530218 0.000000 13 H 3.325438 4.056185 0.000000 14 H 2.769970 3.095541 1.898023 0.000000 15 H 4.056185 3.221418 4.530218 4.467651 0.000000 16 H 4.151179 2.769970 5.318912 4.530218 1.898023 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 0.304200 1.336499 -1.290325 2 6 0 -0.304200 1.558486 0.000000 3 6 0 0.304200 1.336499 1.290325 4 6 0 -0.304200 -1.336499 -1.290325 5 6 0 0.304200 -1.558486 0.000000 6 6 0 -0.304200 -1.336499 1.290325 7 1 0 -0.404529 1.612759 -2.075590 8 1 0 -1.390284 1.446232 0.000000 9 1 0 1.390284 -1.446232 0.000000 10 1 0 -1.296258 -0.956085 1.547770 11 1 0 0.404529 -1.612759 2.075590 12 1 0 1.296258 0.956085 -1.547770 13 1 0 -0.404529 1.612759 2.075590 14 1 0 1.296258 0.956085 1.547770 15 1 0 -1.296258 -0.956085 -1.547770 16 1 0 0.404529 -1.612759 -2.075590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0545057 2.8012721 1.8742213 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 211.4462060199 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.500940724 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18283 Alpha occ. eigenvalues -- -11.18251 -1.04915 -1.02592 -0.91542 -0.88800 Alpha occ. eigenvalues -- -0.74682 -0.74425 -0.62366 -0.62239 -0.61097 Alpha occ. eigenvalues -- -0.59911 -0.52417 -0.51082 -0.50664 -0.49940 Alpha occ. eigenvalues -- -0.41987 -0.32867 -0.23078 Alpha virt. eigenvalues -- 0.05430 0.17447 0.22115 0.25887 0.28479 Alpha virt. eigenvalues -- 0.28681 0.32510 0.33577 0.34736 0.35258 Alpha virt. eigenvalues -- 0.38464 0.38746 0.43320 0.49077 0.49355 Alpha virt. eigenvalues -- 0.55615 0.56701 0.86290 0.86546 0.93873 Alpha virt. eigenvalues -- 0.94056 0.97890 0.99887 1.00735 1.01282 Alpha virt. eigenvalues -- 1.04921 1.05350 1.09987 1.10235 1.16321 Alpha virt. eigenvalues -- 1.18915 1.24093 1.28033 1.28890 1.32188 Alpha virt. eigenvalues -- 1.32658 1.32891 1.36151 1.36188 1.40534 Alpha virt. eigenvalues -- 1.41061 1.53710 1.53889 1.54481 1.56332 Alpha virt. eigenvalues -- 1.64327 1.78541 1.89050 1.99052 2.20245 Alpha virt. eigenvalues -- 2.22396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290248 0.434460 -0.071480 0.067696 -0.009181 -0.007085 2 C 0.434460 5.185565 0.434460 -0.009181 -0.018906 -0.009181 3 C -0.071480 0.434460 5.290248 -0.007085 -0.009181 0.067696 4 C 0.067696 -0.009181 -0.007085 5.290248 0.434460 -0.071480 5 C -0.009181 -0.018906 -0.009181 0.434460 5.185565 0.434460 6 C -0.007085 -0.009181 0.067696 -0.071480 0.434460 5.290248 7 H 0.384650 -0.063885 0.002800 -0.000292 0.000042 -0.000003 8 H -0.048776 0.402499 -0.048776 0.000445 0.000319 0.000445 9 H 0.000445 0.000319 0.000445 -0.048776 0.402499 -0.048776 10 H 0.000023 0.000367 -0.000133 0.000023 -0.028281 0.381208 11 H -0.000003 0.000042 -0.000292 0.002800 -0.063885 0.384650 12 H 0.381208 -0.028281 0.000023 -0.000133 0.000367 0.000023 13 H 0.002800 -0.063885 0.384650 -0.000003 0.000042 -0.000292 14 H 0.000023 -0.028281 0.381208 0.000023 0.000367 -0.000133 15 H -0.000133 0.000367 0.000023 0.381208 -0.028281 0.000023 16 H -0.000292 0.000042 -0.000003 0.384650 -0.063885 0.002800 7 8 9 10 11 12 1 C 0.384650 -0.048776 0.000445 0.000023 -0.000003 0.381208 2 C -0.063885 0.402499 0.000319 0.000367 0.000042 -0.028281 3 C 0.002800 -0.048776 0.000445 -0.000133 -0.000292 0.000023 4 C -0.000292 0.000445 -0.048776 0.000023 0.002800 -0.000133 5 C 0.000042 0.000319 0.402499 -0.028281 -0.063885 0.000367 6 C -0.000003 0.000445 -0.048776 0.381208 0.384650 0.000023 7 H 0.490582 -0.002351 -0.000003 -0.000001 0.000000 -0.019766 8 H -0.002351 0.478110 0.000014 0.000297 -0.000003 0.001642 9 H -0.000003 0.000014 0.478110 0.001642 -0.002351 0.000297 10 H -0.000001 0.000297 0.001642 0.437409 -0.019766 0.000002 11 H 0.000000 -0.000003 -0.002351 -0.019766 0.490582 -0.000001 12 H -0.019766 0.001642 0.000297 0.000002 -0.000001 0.437409 13 H -0.000088 -0.002351 -0.000003 0.000168 -0.000018 -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 -0.000018 -0.000003 -0.002351 -0.000011 -0.000088 0.000168 13 14 15 16 1 C 0.002800 0.000023 -0.000133 -0.000292 2 C -0.063885 -0.028281 0.000367 0.000042 3 C 0.384650 0.381208 0.000023 -0.000003 4 C -0.000003 0.000023 0.381208 0.384650 5 C 0.000042 0.000367 -0.028281 -0.063885 6 C -0.000292 -0.000133 0.000023 0.002800 7 H -0.000088 -0.000011 0.000168 -0.000018 8 H -0.002351 0.001642 0.000297 -0.000003 9 H -0.000003 0.000297 0.001642 -0.002351 10 H 0.000168 0.000025 0.000612 -0.000011 11 H -0.000018 0.000168 -0.000011 -0.000088 12 H -0.000011 0.000612 0.000025 0.000168 13 H 0.490582 -0.019766 -0.000001 0.000000 14 H -0.019766 0.437409 0.000002 -0.000001 15 H -0.000001 0.000002 0.437409 -0.019766 16 H 0.000000 -0.000001 -0.019766 0.490582 Mulliken charges: 1 1 C -0.424604 2 C -0.236523 3 C -0.424604 4 C -0.424604 5 C -0.236523 6 C -0.424604 7 H 0.208174 8 H 0.216549 9 H 0.216549 10 H 0.226417 11 H 0.208174 12 H 0.226417 13 H 0.208174 14 H 0.226417 15 H 0.226417 16 H 0.208174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009987 2 C -0.019975 3 C 0.009987 4 C 0.009987 5 C -0.019975 6 C 0.009987 Electronic spatial extent (au): = 701.5019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6532 YY= -47.3748 ZZ= -36.2591 XY= -2.3658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1091 YY= -7.6124 ZZ= 3.5033 XY= -2.3658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.7375 YYYY= -594.7839 ZZZZ= -360.5346 XXXY= -9.7055 XXXZ= 0.0000 YYYX= -20.3739 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.2071 XXZZ= -69.5264 YYZZ= -145.3712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.0977 N-N= 2.114462060199D+02 E-N=-9.599658249228D+02 KE= 2.300114970768D+02 Symmetry AG KE= 7.457624869720D+01 Symmetry BG KE= 3.922154480029D+01 Symmetry AU KE= 4.094721949954D+01 Symmetry BU KE= 7.526648407976D+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 -0.037348970 -0.016451506 0.048414807 2 6 -0.037566598 0.026405926 -0.069686725 3 6 0.001772020 0.040282924 0.048823531 4 6 -0.001772020 -0.040282924 -0.048823531 5 6 0.037566598 -0.026405926 0.069686725 6 6 0.037348970 0.016451506 -0.048414807 7 1 -0.005305291 0.007489370 -0.019690723 8 1 0.024473074 -0.016822113 -0.007383776 9 1 -0.024473074 0.016822113 0.007383776 10 1 -0.010631776 0.021356767 -0.011562283 11 1 0.005305291 -0.007489370 0.019690723 12 1 0.010631776 -0.021356767 0.011562283 13 1 -0.008753450 0.002488746 -0.019726748 14 1 0.023662939 -0.002458585 0.011698428 15 1 -0.023662939 0.002458585 -0.011698428 16 1 0.008753450 -0.002488746 0.019726748 ------------------------------------------------------------------- Cartesian Forces: Max 0.069686725 RMS 0.027590734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034873422 RMS 0.012504266 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00421 0.00949 0.00990 0.01633 0.01639 Eigenvalues --- 0.01700 0.02131 0.02233 0.02251 0.02316 Eigenvalues --- 0.02905 0.02926 0.03130 0.03522 0.06131 Eigenvalues --- 0.06814 0.10378 0.10511 0.10693 0.11399 Eigenvalues --- 0.11959 0.12652 0.13628 0.13744 0.14576 Eigenvalues --- 0.14611 0.17674 0.21756 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.36010 0.37410 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D10 D25 1 0.22763 0.22763 0.22334 0.22334 0.22334 D24 D7 D22 D11 D15 1 0.22334 0.21906 0.21906 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 0.03814 -0.03814 0.00000 0.01700 2 R2 -0.65940 0.65940 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01523 0.01633 5 R5 -0.03814 0.03814 0.00000 0.01639 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65940 -0.65940 -0.00674 0.02131 8 R8 -0.00178 0.00178 0.00000 0.02233 9 R9 -0.00131 0.00131 0.00000 0.02251 10 R10 -0.03814 0.03814 0.00000 0.02316 11 R11 -0.00131 0.00131 0.00176 0.02905 12 R12 -0.00178 0.00178 0.00000 0.02926 13 R13 0.03814 -0.03814 0.00000 0.03130 14 R14 0.00000 0.00000 0.00000 0.03522 15 R15 0.00131 -0.00131 0.02558 0.06131 16 R16 0.00178 -0.00178 0.00000 0.06814 17 A1 0.07939 -0.07939 0.00000 0.10378 18 A2 0.00901 -0.00901 0.00000 0.10511 19 A3 0.00662 -0.00662 0.01667 0.10693 20 A4 -0.01324 0.01324 0.00000 0.11399 21 A5 -0.01057 0.01057 0.00000 0.11959 22 A6 -0.01540 0.01540 0.00000 0.12652 23 A7 0.00000 0.00000 -0.00731 0.13628 24 A8 0.01356 -0.01356 0.00000 0.13744 25 A9 -0.01356 0.01356 0.00000 0.14576 26 A10 -0.07939 0.07939 0.00000 0.14611 27 A11 -0.00901 0.00901 0.00000 0.17674 28 A12 -0.00662 0.00662 0.00857 0.21756 29 A13 0.01324 -0.01324 0.00000 0.34436 30 A14 0.01057 -0.01057 -0.00434 0.34437 31 A15 0.01540 -0.01540 -0.00989 0.34437 32 A16 -0.07939 0.07939 -0.00671 0.34437 33 A17 0.01057 -0.01057 0.00000 0.34441 34 A18 0.01324 -0.01324 -0.00514 0.34441 35 A19 -0.00662 0.00662 -0.01124 0.34441 36 A20 -0.00901 0.00901 -0.01532 0.34441 37 A21 0.01540 -0.01540 -0.00115 0.34597 38 A22 0.00000 0.00000 -0.00838 0.34597 39 A23 -0.01356 0.01356 -0.03548 0.36010 40 A24 0.01356 -0.01356 0.00000 0.37410 41 A25 0.07939 -0.07939 0.00000 0.39078 42 A26 -0.01057 0.01057 0.00000 0.39078 43 A27 -0.01324 0.01324 0.000001000.00000 44 A28 0.00662 -0.00662 0.000001000.00000 45 A29 0.00901 -0.00901 0.000001000.00000 46 A30 -0.01540 0.01540 0.000001000.00000 47 D1 0.06937 -0.06937 0.000001000.00000 48 D2 0.07263 -0.07263 0.000001000.00000 49 D3 0.04864 -0.04864 0.000001000.00000 50 D4 0.05190 -0.05190 0.000001000.00000 51 D5 -0.01136 0.01136 0.000001000.00000 52 D6 -0.00811 0.00811 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03515 -0.03515 0.000001000.00000 55 D9 0.07589 -0.07589 0.000001000.00000 56 D10 -0.07589 0.07589 0.000001000.00000 57 D11 -0.04075 0.04075 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03515 0.03515 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04075 -0.04075 0.000001000.00000 62 D16 0.06937 -0.06937 0.000001000.00000 63 D17 0.04864 -0.04864 0.000001000.00000 64 D18 -0.01136 0.01136 0.000001000.00000 65 D19 0.07263 -0.07263 0.000001000.00000 66 D20 0.05190 -0.05190 0.000001000.00000 67 D21 -0.00811 0.00811 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03515 -0.03515 0.000001000.00000 70 D24 0.07589 -0.07589 0.000001000.00000 71 D25 -0.07589 0.07589 0.000001000.00000 72 D26 -0.04075 0.04075 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03515 0.03515 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04075 -0.04075 0.000001000.00000 77 D31 -0.06937 0.06937 0.000001000.00000 78 D32 -0.07263 0.07263 0.000001000.00000 79 D33 0.01136 -0.01136 0.000001000.00000 80 D34 0.00811 -0.00811 0.000001000.00000 81 D35 -0.04864 0.04864 0.000001000.00000 82 D36 -0.05190 0.05190 0.000001000.00000 83 D37 -0.06937 0.06937 0.000001000.00000 84 D38 0.01136 -0.01136 0.000001000.00000 85 D39 -0.04864 0.04864 0.000001000.00000 86 D40 -0.07263 0.07263 0.000001000.00000 87 D41 0.00811 -0.00811 0.000001000.00000 88 D42 -0.05190 0.05190 0.000001000.00000 RFO step: Lambda0=1.700166143D-02 Lambda=-2.72643794D-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)= 0.04852472 RMS(Int)= 0.00097398 Iteration 2 RMS(Cart)= 0.00098365 RMS(Int)= 0.00020970 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020970 ClnCor: largest displacement from symmetrization is 3.73D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72826 -0.03487 0.00000 -0.03622 -0.03655 2.69171 R2 7.11472 -0.02879 0.00000 -0.18391 -0.18374 6.93098 R3 2.06600 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72826 -0.03487 0.00000 -0.03626 -0.03655 2.69171 R6 2.06333 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R7 7.11472 -0.02879 0.00000 -0.18323 -0.18374 6.93098 R8 2.06600 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R9 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R10 2.72826 -0.03487 0.00000 -0.03626 -0.03655 2.69171 R11 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06600 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R13 2.72826 -0.03487 0.00000 -0.03622 -0.03655 2.69171 R14 2.06333 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R15 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R16 2.06600 -0.01272 0.00000 -0.01114 -0.01114 2.05486 A1 0.96241 0.00179 0.00000 -0.01288 -0.01290 0.94951 A2 1.90700 0.01238 0.00000 0.04268 0.04256 1.94956 A3 2.27362 -0.00906 0.00000 -0.03440 -0.03452 2.23909 A4 2.17363 0.00576 0.00000 0.01336 0.01350 2.18713 A5 1.63184 -0.00155 0.00000 0.01204 0.01233 1.64417 A6 2.10255 -0.00328 0.00000 -0.00812 -0.00850 2.09405 A7 2.21124 0.01255 0.00000 0.00021 -0.00038 2.21085 A8 1.98599 -0.00335 0.00000 0.00905 0.00887 1.99486 A9 1.98599 -0.00335 0.00000 0.00904 0.00887 1.99486 A10 0.96241 0.00179 0.00000 -0.01296 -0.01290 0.94951 A11 1.90700 0.01238 0.00000 0.04267 0.04256 1.94956 A12 2.27362 -0.00906 0.00000 -0.03441 -0.03452 2.23909 A13 2.17363 0.00576 0.00000 0.01338 0.01350 2.18713 A14 1.63184 -0.00155 0.00000 0.01205 0.01233 1.64417 A15 2.10255 -0.00328 0.00000 -0.00811 -0.00850 2.09405 A16 0.96241 0.00179 0.00000 -0.01296 -0.01290 0.94951 A17 1.63184 -0.00155 0.00000 0.01205 0.01233 1.64417 A18 2.17363 0.00576 0.00000 0.01338 0.01350 2.18713 A19 2.27362 -0.00906 0.00000 -0.03441 -0.03452 2.23909 A20 1.90700 0.01238 0.00000 0.04267 0.04256 1.94956 A21 2.10255 -0.00328 0.00000 -0.00811 -0.00850 2.09405 A22 2.21124 0.01255 0.00000 0.00021 -0.00038 2.21085 A23 1.98599 -0.00335 0.00000 0.00904 0.00887 1.99486 A24 1.98599 -0.00335 0.00000 0.00905 0.00887 1.99486 A25 0.96241 0.00179 0.00000 -0.01288 -0.01290 0.94951 A26 1.63184 -0.00155 0.00000 0.01204 0.01233 1.64417 A27 2.17363 0.00576 0.00000 0.01336 0.01350 2.18713 A28 2.27362 -0.00906 0.00000 -0.03440 -0.03452 2.23909 A29 1.90700 0.01238 0.00000 0.04268 0.04256 1.94956 A30 2.10255 -0.00328 0.00000 -0.00812 -0.00850 2.09405 D1 1.07649 0.00666 0.00000 -0.00219 -0.00258 1.07391 D2 -1.56655 -0.00542 0.00000 -0.04767 -0.04788 -1.61443 D3 -3.12551 0.00624 0.00000 -0.01176 -0.01205 -3.13757 D4 0.51464 -0.00585 0.00000 -0.05724 -0.05736 0.45727 D5 0.02077 -0.00455 0.00000 -0.05066 -0.05056 -0.02979 D6 -2.62227 -0.01663 0.00000 -0.09615 -0.09587 -2.71813 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.72785 0.01241 0.00000 0.05107 0.05133 0.77918 D9 -1.56213 0.01454 0.00000 0.04159 0.04155 -1.52058 D10 1.56213 -0.01454 0.00000 -0.04159 -0.04155 1.52058 D11 -0.85162 -0.00213 0.00000 0.00948 0.00978 -0.84184 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72785 -0.01241 0.00000 -0.05107 -0.05133 -0.77918 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85162 0.00213 0.00000 -0.00948 -0.00978 0.84184 D16 -1.07649 -0.00666 0.00000 0.00227 0.00258 -1.07391 D17 3.12551 -0.00624 0.00000 0.01181 0.01205 3.13757 D18 -0.02077 0.00455 0.00000 0.05065 0.05056 0.02979 D19 1.56655 0.00542 0.00000 0.04775 0.04788 1.61443 D20 -0.51464 0.00585 0.00000 0.05730 0.05736 -0.45727 D21 2.62227 0.01663 0.00000 0.09614 0.09587 2.71813 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.72785 -0.01241 0.00000 -0.05103 -0.05133 -0.77918 D24 1.56213 -0.01454 0.00000 -0.04151 -0.04155 1.52058 D25 -1.56213 0.01454 0.00000 0.04151 0.04155 -1.52058 D26 0.85162 0.00213 0.00000 -0.00952 -0.00978 0.84184 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72785 0.01241 0.00000 0.05103 0.05133 0.77918 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85162 -0.00213 0.00000 0.00952 0.00978 -0.84184 D31 1.07649 0.00666 0.00000 -0.00227 -0.00258 1.07391 D32 -1.56655 -0.00542 0.00000 -0.04775 -0.04788 -1.61443 D33 0.02077 -0.00455 0.00000 -0.05065 -0.05056 -0.02979 D34 -2.62227 -0.01663 0.00000 -0.09614 -0.09587 -2.71813 D35 -3.12551 0.00624 0.00000 -0.01181 -0.01205 -3.13757 D36 0.51464 -0.00585 0.00000 -0.05730 -0.05736 0.45727 D37 -1.07649 -0.00666 0.00000 0.00219 0.00258 -1.07391 D38 -0.02077 0.00455 0.00000 0.05066 0.05056 0.02979 D39 3.12551 -0.00624 0.00000 0.01176 0.01205 3.13757 D40 1.56655 0.00542 0.00000 0.04767 0.04788 1.61443 D41 2.62227 0.01663 0.00000 0.09615 0.09587 2.71813 D42 -0.51464 0.00585 0.00000 0.05724 0.05736 -0.45727 Item Value Threshold Converged? Maximum Force 0.034873 0.000450 NO RMS Force 0.012504 0.000300 NO Maximum Displacement 0.130392 0.001800 NO RMS Displacement 0.048503 0.001200 NO Predicted change in Energy=-3.213561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794230 0.310591 -0.217498 2 6 0 1.220016 -0.844048 0.387466 3 6 0 0.349056 -1.785243 -0.232597 4 6 0 -0.349056 1.785243 0.232597 5 6 0 -1.220016 0.844048 -0.387466 6 6 0 -1.794230 -0.310591 0.217498 7 1 0 2.426474 0.856816 0.478426 8 1 0 1.108771 -0.775109 1.465906 9 1 0 -1.108771 0.775109 -1.465906 10 1 0 -1.691970 -0.654087 1.240664 11 1 0 -2.426474 -0.856816 -0.478426 12 1 0 1.691970 0.654087 -1.240664 13 1 0 0.058619 -2.577117 0.453687 14 1 0 -0.001456 -1.801770 -1.258357 15 1 0 0.001456 1.801770 1.258357 16 1 0 -0.058619 2.577117 -0.453687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424393 0.000000 3 C 2.545834 1.424393 0.000000 4 C 2.640238 3.065802 3.667715 0.000000 5 C 3.065802 3.066585 3.065802 1.424393 0.000000 6 C 3.667715 3.065802 2.640238 2.545834 1.424393 7 H 1.087384 2.087284 3.435359 2.937001 3.747908 8 H 2.117180 1.086352 2.117180 3.194012 3.388201 9 H 3.194012 3.388201 3.194012 2.117180 1.086352 10 H 3.900055 3.040344 2.759674 2.961409 2.262290 11 H 4.386942 3.747908 2.937001 3.435359 2.087284 12 H 1.084119 2.262290 2.961409 2.759674 3.040344 13 H 3.435359 2.087284 1.087384 4.386942 3.747908 14 H 2.961409 2.262290 1.084119 3.900055 3.040344 15 H 2.759674 3.040344 3.900055 1.084119 2.262290 16 H 2.937001 3.747908 4.386942 1.087384 2.087284 6 7 8 9 10 6 C 0.000000 7 H 4.386942 0.000000 8 H 3.194012 2.318326 0.000000 9 H 2.117180 4.035475 3.989510 0.000000 10 H 1.084119 4.452573 2.812388 3.115806 0.000000 11 H 1.087384 5.234806 4.035475 2.318326 1.880390 12 H 3.900055 1.880390 3.115806 2.812388 4.395379 13 H 2.937001 4.171240 2.318326 4.035475 2.716972 14 H 2.759674 3.997416 3.115806 2.812388 3.228021 15 H 2.961409 2.716972 2.812388 3.115806 2.983158 16 H 3.435359 3.162903 4.035475 2.318326 3.997416 11 12 13 14 15 11 H 0.000000 12 H 4.452573 0.000000 13 H 3.162903 3.997416 0.000000 14 H 2.716972 2.983158 1.880390 0.000000 15 H 3.997416 3.228021 4.452573 4.395379 0.000000 16 H 4.171240 2.716972 5.234806 4.452573 1.880390 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 1.320119 -1.272917 2 6 0 -0.634710 1.395754 0.000000 3 6 0 0.000000 1.320119 1.272917 4 6 0 0.000000 -1.320119 -1.272917 5 6 0 0.634710 -1.395754 0.000000 6 6 0 0.000000 -1.320119 1.272917 7 1 0 -0.716872 1.409640 -2.085620 8 1 0 -1.675097 1.083096 0.000000 9 1 0 1.675097 -1.083096 0.000000 10 1 0 -1.057078 -1.219679 1.491579 11 1 0 0.716872 -1.409640 2.085620 12 1 0 1.057078 1.219679 -1.491579 13 1 0 -0.716872 1.409640 2.085620 14 1 0 1.057078 1.219679 1.491579 15 1 0 -1.057078 -1.219679 -1.491579 16 1 0 0.716872 -1.409640 -2.085620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1492560 2.9961133 1.9784850 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 215.3923054453 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993558 0.000000 0.000000 -0.113329 Ang= -13.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.533767683 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 -0.035991423 -0.010177943 0.041305455 2 6 -0.027522332 0.019372375 -0.054755183 3 6 -0.003561026 0.036853587 0.041644277 4 6 0.003561026 -0.036853587 -0.041644277 5 6 0.027522332 -0.019372375 0.054755183 6 6 0.035991423 0.010177943 -0.041305455 7 1 -0.003297908 0.005366994 -0.015848679 8 1 0.021212131 -0.014592634 -0.004733816 9 1 -0.021212131 0.014592634 0.004733816 10 1 -0.009885133 0.016431663 -0.006854034 11 1 0.003297908 -0.005366994 0.015848679 12 1 0.009885133 -0.016431663 0.006854034 13 1 -0.006081988 0.001329437 -0.015877766 14 1 0.018825973 -0.003465389 0.006947445 15 1 -0.018825973 0.003465389 -0.006947445 16 1 0.006081988 -0.001329437 0.015877766 ------------------------------------------------------------------- Cartesian Forces: Max 0.054755183 RMS 0.022764686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025956168 RMS 0.009682724 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 --- 0.01706 0.02115 0.02256 0.02275 0.02295 Eigenvalues --- 0.02873 0.02889 0.03099 0.03534 0.06173 Eigenvalues --- 0.06615 0.10202 0.10243 0.10413 0.11357 Eigenvalues --- 0.11899 0.12607 0.13567 0.13715 0.14772 Eigenvalues --- 0.14792 0.17646 0.21671 0.34412 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34520 0.34597 0.34625 0.35685 0.37310 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22808 0.22808 0.22272 0.22272 0.22272 D9 D30 D11 D26 D15 1 0.22272 0.21922 0.21922 0.21922 0.21922 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03737 -0.03737 0.00000 0.01684 2 R2 -0.65834 0.65834 -0.01860 0.00494 3 R3 0.00178 -0.00178 0.00000 0.00949 4 R4 0.00131 -0.00131 0.00000 0.01625 5 R5 -0.03737 0.03737 0.00000 0.00425 6 R6 0.00000 0.00000 -0.01256 0.01706 7 R7 0.65834 -0.65834 0.00138 0.02115 8 R8 -0.00178 0.00178 0.00000 0.02256 9 R9 -0.00131 0.00131 0.00000 0.02275 10 R10 -0.03737 0.03737 0.00000 0.02295 11 R11 -0.00131 0.00131 0.00000 0.02873 12 R12 -0.00178 0.00178 -0.00117 0.02889 13 R13 0.03737 -0.03737 0.00000 0.03099 14 R14 0.00000 0.00000 0.00000 0.03534 15 R15 0.00131 -0.00131 0.02102 0.06173 16 R16 0.00178 -0.00178 0.00000 0.06615 17 A1 0.07908 -0.07908 0.00000 0.10202 18 A2 0.00937 -0.00937 0.01143 0.10243 19 A3 0.00447 -0.00447 0.00000 0.10413 20 A4 -0.01571 0.01571 0.00000 0.11357 21 A5 -0.00705 0.00705 0.00000 0.11899 22 A6 -0.01556 0.01556 0.00000 0.12607 23 A7 0.00000 0.00000 -0.00467 0.13567 24 A8 0.01142 -0.01142 0.00000 0.13715 25 A9 -0.01142 0.01142 0.00000 0.14772 26 A10 -0.07908 0.07908 0.00000 0.14792 27 A11 -0.00937 0.00937 0.00000 0.17646 28 A12 -0.00447 0.00447 0.00625 0.21671 29 A13 0.01571 -0.01571 -0.00866 0.34412 30 A14 0.00705 -0.00705 0.00000 0.34436 31 A15 0.01556 -0.01556 0.00000 0.34437 32 A16 -0.07908 0.07908 0.00000 0.34437 33 A17 0.00705 -0.00705 0.00000 0.34441 34 A18 0.01571 -0.01571 0.00000 0.34441 35 A19 -0.00447 0.00447 0.00000 0.34441 36 A20 -0.00937 0.00937 -0.01028 0.34520 37 A21 0.01556 -0.01556 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00974 0.34625 39 A23 -0.01142 0.01142 -0.02543 0.35685 40 A24 0.01142 -0.01142 0.00000 0.37310 41 A25 0.07908 -0.07908 0.00000 0.39078 42 A26 -0.00705 0.00705 0.00000 0.39078 43 A27 -0.01571 0.01571 0.000001000.00000 44 A28 0.00447 -0.00447 0.000001000.00000 45 A29 0.00937 -0.00937 0.000001000.00000 46 A30 -0.01556 0.01556 0.000001000.00000 47 D1 0.07078 -0.07078 0.000001000.00000 48 D2 0.07329 -0.07329 0.000001000.00000 49 D3 0.05072 -0.05072 0.000001000.00000 50 D4 0.05323 -0.05323 0.000001000.00000 51 D5 -0.00999 0.00999 0.000001000.00000 52 D6 -0.00748 0.00748 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03623 -0.03623 0.000001000.00000 55 D9 0.07707 -0.07707 0.000001000.00000 56 D10 -0.07707 0.07707 0.000001000.00000 57 D11 -0.04084 0.04084 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03623 0.03623 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04084 -0.04084 0.000001000.00000 62 D16 0.07078 -0.07078 0.000001000.00000 63 D17 0.05072 -0.05072 0.000001000.00000 64 D18 -0.00999 0.00999 0.000001000.00000 65 D19 0.07329 -0.07329 0.000001000.00000 66 D20 0.05323 -0.05323 0.000001000.00000 67 D21 -0.00748 0.00748 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03623 -0.03623 0.000001000.00000 70 D24 0.07707 -0.07707 0.000001000.00000 71 D25 -0.07707 0.07707 0.000001000.00000 72 D26 -0.04084 0.04084 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03623 0.03623 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04084 -0.04084 0.000001000.00000 77 D31 -0.07078 0.07078 0.000001000.00000 78 D32 -0.07329 0.07329 0.000001000.00000 79 D33 0.00999 -0.00999 0.000001000.00000 80 D34 0.00748 -0.00748 0.000001000.00000 81 D35 -0.05072 0.05072 0.000001000.00000 82 D36 -0.05323 0.05323 0.000001000.00000 83 D37 -0.07078 0.07078 0.000001000.00000 84 D38 0.00999 -0.00999 0.000001000.00000 85 D39 -0.05072 0.05072 0.000001000.00000 86 D40 -0.07329 0.07329 0.000001000.00000 87 D41 0.00748 -0.00748 0.000001000.00000 88 D42 -0.05323 0.05323 0.000001000.00000 RFO step: Lambda0=1.684135608D-02 Lambda=-2.45083077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.04492429 RMS(Int)= 0.00075868 Iteration 2 RMS(Cart)= 0.00071370 RMS(Int)= 0.00025927 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025927 ClnCor: largest displacement from symmetrization is 4.51D-04 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69171 -0.02540 0.00000 -0.02598 -0.02616 2.66555 R2 6.93098 -0.02596 0.00000 -0.19294 -0.19269 6.73829 R3 2.05486 -0.00936 0.00000 -0.00799 -0.00799 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04241 R5 2.69171 -0.02540 0.00000 -0.02594 -0.02616 2.66555 R6 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R7 6.93098 -0.02596 0.00000 -0.19378 -0.19269 6.73829 R8 2.05486 -0.00936 0.00000 -0.00799 -0.00799 2.04687 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04241 R10 2.69171 -0.02540 0.00000 -0.02594 -0.02616 2.66555 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04241 R12 2.05486 -0.00936 0.00000 -0.00799 -0.00799 2.04687 R13 2.69171 -0.02540 0.00000 -0.02598 -0.02616 2.66555 R14 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04867 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04241 R16 2.05486 -0.00936 0.00000 -0.00799 -0.00799 2.04687 A1 0.94951 0.00122 0.00000 -0.00949 -0.00974 0.93977 A2 1.94956 0.01020 0.00000 0.03344 0.03331 1.98287 A3 2.23909 -0.00741 0.00000 -0.02732 -0.02767 2.21143 A4 2.18713 0.00564 0.00000 0.02546 0.02543 2.21256 A5 1.64417 -0.00080 0.00000 0.01242 0.01253 1.65670 A6 2.09405 -0.00307 0.00000 -0.00764 -0.00835 2.08570 A7 2.21085 0.00900 0.00000 -0.00243 -0.00281 2.20805 A8 1.99486 -0.00250 0.00000 0.00526 0.00535 2.00021 A9 1.99486 -0.00250 0.00000 0.00528 0.00535 2.00021 A10 0.94951 0.00122 0.00000 -0.00939 -0.00974 0.93977 A11 1.94956 0.01020 0.00000 0.03345 0.03331 1.98287 A12 2.23909 -0.00741 0.00000 -0.02732 -0.02767 2.21143 A13 2.18713 0.00564 0.00000 0.02544 0.02543 2.21256 A14 1.64417 -0.00080 0.00000 0.01242 0.01253 1.65670 A15 2.09405 -0.00307 0.00000 -0.00766 -0.00835 2.08570 A16 0.94951 0.00122 0.00000 -0.00939 -0.00974 0.93977 A17 1.64417 -0.00080 0.00000 0.01242 0.01253 1.65670 A18 2.18713 0.00564 0.00000 0.02544 0.02543 2.21256 A19 2.23909 -0.00741 0.00000 -0.02732 -0.02767 2.21143 A20 1.94956 0.01020 0.00000 0.03345 0.03331 1.98287 A21 2.09405 -0.00307 0.00000 -0.00766 -0.00835 2.08570 A22 2.21085 0.00900 0.00000 -0.00243 -0.00281 2.20805 A23 1.99486 -0.00250 0.00000 0.00528 0.00535 2.00021 A24 1.99486 -0.00250 0.00000 0.00526 0.00535 2.00021 A25 0.94951 0.00122 0.00000 -0.00949 -0.00974 0.93977 A26 1.64417 -0.00080 0.00000 0.01242 0.01253 1.65670 A27 2.18713 0.00564 0.00000 0.02546 0.02543 2.21256 A28 2.23909 -0.00741 0.00000 -0.02732 -0.02767 2.21143 A29 1.94956 0.01020 0.00000 0.03344 0.03331 1.98287 A30 2.09405 -0.00307 0.00000 -0.00764 -0.00835 2.08570 D1 1.07391 0.00394 0.00000 -0.02018 -0.02037 1.05355 D2 -1.61443 -0.00540 0.00000 -0.04281 -0.04300 -1.65743 D3 -3.13757 0.00486 0.00000 -0.00941 -0.00950 3.13612 D4 0.45727 -0.00448 0.00000 -0.03205 -0.03213 0.42515 D5 -0.02979 -0.00507 0.00000 -0.06288 -0.06259 -0.09238 D6 -2.71813 -0.01442 0.00000 -0.08552 -0.08522 -2.80336 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.77918 0.01021 0.00000 0.04348 0.04376 0.82293 D9 -1.52058 0.01128 0.00000 0.02315 0.02306 -1.49752 D10 1.52058 -0.01128 0.00000 -0.02315 -0.02306 1.49752 D11 -0.84184 -0.00106 0.00000 0.02033 0.02070 -0.82114 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -0.77918 -0.01021 0.00000 -0.04348 -0.04376 -0.82293 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.84184 0.00106 0.00000 -0.02033 -0.02070 0.82114 D16 -1.07391 -0.00394 0.00000 0.02009 0.02037 -1.05355 D17 3.13757 -0.00486 0.00000 0.00935 0.00950 -3.13612 D18 0.02979 0.00507 0.00000 0.06290 0.06259 0.09238 D19 1.61443 0.00540 0.00000 0.04272 0.04300 1.65743 D20 -0.45727 0.00448 0.00000 0.03198 0.03213 -0.42515 D21 2.71813 0.01442 0.00000 0.08553 0.08522 2.80336 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.77918 -0.01021 0.00000 -0.04352 -0.04376 -0.82293 D24 1.52058 -0.01128 0.00000 -0.02325 -0.02306 1.49752 D25 -1.52058 0.01128 0.00000 0.02325 0.02306 -1.49752 D26 0.84184 0.00106 0.00000 -0.02027 -0.02070 0.82114 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77918 0.01021 0.00000 0.04352 0.04376 0.82293 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.84184 -0.00106 0.00000 0.02027 0.02070 -0.82114 D31 1.07391 0.00394 0.00000 -0.02009 -0.02037 1.05355 D32 -1.61443 -0.00540 0.00000 -0.04272 -0.04300 -1.65743 D33 -0.02979 -0.00507 0.00000 -0.06290 -0.06259 -0.09238 D34 -2.71813 -0.01442 0.00000 -0.08553 -0.08522 -2.80336 D35 -3.13757 0.00486 0.00000 -0.00935 -0.00950 3.13612 D36 0.45727 -0.00448 0.00000 -0.03198 -0.03213 0.42515 D37 -1.07391 -0.00394 0.00000 0.02018 0.02037 -1.05355 D38 0.02979 0.00507 0.00000 0.06288 0.06259 0.09238 D39 3.13757 -0.00486 0.00000 0.00941 0.00950 -3.13612 D40 1.61443 0.00540 0.00000 0.04281 0.04300 1.65743 D41 2.71813 0.01442 0.00000 0.08552 0.08522 2.80336 D42 -0.45727 0.00448 0.00000 0.03205 0.03213 -0.42515 Item Value Threshold Converged? Maximum Force 0.025956 0.000450 NO RMS Force 0.009683 0.000300 NO Maximum Displacement 0.114741 0.001800 NO RMS Displacement 0.044938 0.001200 NO Predicted change in Energy=-2.445022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739118 0.332422 -0.208819 2 6 0 1.177103 -0.814475 0.389859 3 6 0 0.309000 -1.741577 -0.223761 4 6 0 -0.309000 1.741577 0.223761 5 6 0 -1.177103 0.814475 -0.389859 6 6 0 -1.739118 -0.332422 0.208819 7 1 0 2.374912 0.902317 0.457675 8 1 0 1.095046 -0.765673 1.469754 9 1 0 -1.095046 0.765673 -1.469754 10 1 0 -1.653252 -0.628219 1.244801 11 1 0 -2.374912 -0.902317 -0.457675 12 1 0 1.653252 0.628219 -1.244801 13 1 0 -0.002099 -2.544896 0.432841 14 1 0 0.008984 -1.756348 -1.261980 15 1 0 -0.008984 1.756348 1.261980 16 1 0 0.002099 2.544896 -0.432841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410550 0.000000 3 C 2.519312 1.410550 0.000000 4 C 2.523416 2.961333 3.565748 0.000000 5 C 2.961333 2.967107 2.961333 1.410550 0.000000 6 C 3.565748 2.961333 2.523416 2.519312 1.410550 7 H 1.083158 2.094450 3.423817 2.821783 3.652786 8 H 2.106715 1.084107 2.106715 3.132115 3.334319 9 H 3.132115 3.334319 3.132115 2.106715 1.084107 10 H 3.813662 2.962520 2.691965 2.909548 2.231636 11 H 4.302529 3.652786 2.821783 3.423817 2.094450 12 H 1.080799 2.231636 2.909548 2.691965 2.962520 13 H 3.423817 2.094450 1.083158 4.302529 3.652786 14 H 2.909548 2.231636 1.080799 3.813662 2.962520 15 H 2.691965 2.962520 3.813662 1.080799 2.231636 16 H 2.821783 3.652786 4.302529 1.083158 2.094450 6 7 8 9 10 6 C 0.000000 7 H 4.302529 0.000000 8 H 3.132115 2.333356 0.000000 9 H 2.106715 3.971683 3.972685 0.000000 10 H 1.080799 4.380435 2.760912 3.102150 0.000000 11 H 1.083158 5.162887 3.971683 2.333356 1.869318 12 H 3.813662 1.869318 3.102150 2.760912 4.325474 13 H 2.821783 4.187371 2.333356 3.971683 2.656923 14 H 2.691965 3.952636 3.102150 2.760912 3.212422 15 H 2.909548 2.656923 2.760912 3.102150 2.896561 16 H 3.423817 3.020154 3.971683 2.333356 3.952636 11 12 13 14 15 11 H 0.000000 12 H 4.380435 0.000000 13 H 3.020154 3.952636 0.000000 14 H 2.656923 2.896561 1.869318 0.000000 15 H 3.952636 3.212422 4.380435 4.325474 0.000000 16 H 4.187371 2.656923 5.162887 4.380435 1.869318 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 1.261708 -1.259656 2 6 0 -0.629480 1.343386 0.000000 3 6 0 0.000000 1.261708 1.259656 4 6 0 0.000000 -1.261708 -1.259656 5 6 0 0.629480 -1.343386 0.000000 6 6 0 0.000000 -1.261708 1.259656 7 1 0 -0.686037 1.345246 -2.093686 8 1 0 -1.677078 1.064409 0.000000 9 1 0 1.677078 -1.064409 0.000000 10 1 0 -1.062670 -1.204428 1.448281 11 1 0 0.686037 -1.345246 2.093686 12 1 0 1.062670 1.204428 -1.448281 13 1 0 -0.686037 1.345246 2.093686 14 1 0 1.062670 1.204428 1.448281 15 1 0 -1.062670 -1.204428 -1.448281 16 1 0 0.686037 -1.345246 -2.093686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2241969 3.2234951 2.0907521 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 219.2155296210 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= 7.46D-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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001562 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.557871808 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 -0.033681441 -0.005164184 0.032997842 2 6 -0.018955578 0.013365204 -0.040874176 3 6 -0.007369927 0.032993561 0.033272736 4 6 0.007369927 -0.032993561 -0.033272736 5 6 0.018955578 -0.013365204 0.040874176 6 6 0.033681441 0.005164184 -0.032997842 7 1 -0.001914476 0.004004890 -0.012694638 8 1 0.018570169 -0.012777630 -0.003796782 9 1 -0.018570169 0.012777630 0.003796782 10 1 -0.009443533 0.013416862 -0.005283934 11 1 0.001914476 -0.004004890 0.012694638 12 1 0.009443533 -0.013416862 0.005283934 13 1 -0.004338305 0.000489780 -0.012719961 14 1 0.015861781 -0.004108928 0.005350990 15 1 -0.015861781 0.004108928 -0.005350990 16 1 0.004338305 -0.000489780 0.012719961 ------------------------------------------------------------------- Cartesian Forces: Max 0.040874176 RMS 0.018469624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021829350 RMS 0.007637783 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 0.00695 0.00937 0.01563 0.01619 Eigenvalues --- 0.01657 0.02189 0.02238 0.02256 0.02257 Eigenvalues --- 0.02783 0.02821 0.03050 0.03497 0.06447 Eigenvalues --- 0.06621 0.10055 0.10109 0.10289 0.11415 Eigenvalues --- 0.11844 0.12571 0.13530 0.13697 0.14862 Eigenvalues --- 0.14879 0.17648 0.21640 0.34423 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34517 0.34597 0.34625 0.35588 0.37234 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.22903 0.22903 0.22215 0.22215 0.22215 D9 D26 D15 D30 D11 1 0.22215 0.21956 0.21956 0.21956 0.21956 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03652 -0.03652 0.00000 0.01657 2 R2 -0.65775 0.65775 -0.01707 0.00695 3 R3 0.00178 -0.00178 0.00000 0.00937 4 R4 0.00131 -0.00131 0.00793 0.01563 5 R5 -0.03652 0.03652 0.00000 0.01619 6 R6 0.00000 0.00000 0.00000 0.00431 7 R7 0.65775 -0.65775 -0.00303 0.02189 8 R8 -0.00178 0.00178 0.00000 0.02238 9 R9 -0.00131 0.00131 0.00000 0.02256 10 R10 -0.03652 0.03652 0.00000 0.02257 11 R11 -0.00131 0.00131 0.00000 0.02783 12 R12 -0.00178 0.00178 -0.00124 0.02821 13 R13 0.03652 -0.03652 0.00000 0.03050 14 R14 0.00000 0.00000 0.00000 0.03497 15 R15 0.00131 -0.00131 0.00000 0.06447 16 R16 0.00178 -0.00178 -0.01796 0.06621 17 A1 0.07807 -0.07807 0.00812 0.10055 18 A2 0.00890 -0.00890 0.00000 0.10109 19 A3 0.00227 -0.00227 0.00000 0.10289 20 A4 -0.01695 0.01695 0.00000 0.11415 21 A5 -0.00399 0.00399 0.00000 0.11844 22 A6 -0.01561 0.01561 0.00000 0.12571 23 A7 0.00000 0.00000 -0.00339 0.13530 24 A8 0.01032 -0.01032 0.00000 0.13697 25 A9 -0.01032 0.01032 0.00000 0.14862 26 A10 -0.07807 0.07807 0.00000 0.14879 27 A11 -0.00890 0.00890 0.00000 0.17648 28 A12 -0.00227 0.00227 0.00418 0.21640 29 A13 0.01695 -0.01695 -0.00550 0.34423 30 A14 0.00399 -0.00399 0.00000 0.34436 31 A15 0.01561 -0.01561 0.00000 0.34437 32 A16 -0.07807 0.07807 0.00000 0.34437 33 A17 0.00399 -0.00399 0.00000 0.34441 34 A18 0.01695 -0.01695 0.00000 0.34441 35 A19 -0.00227 0.00227 0.00000 0.34441 36 A20 -0.00890 0.00890 -0.00772 0.34517 37 A21 0.01561 -0.01561 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00683 0.34625 39 A23 -0.01032 0.01032 -0.01909 0.35588 40 A24 0.01032 -0.01032 0.00000 0.37234 41 A25 0.07807 -0.07807 0.00000 0.39078 42 A26 -0.00399 0.00399 0.00000 0.39078 43 A27 -0.01695 0.01695 0.000001000.00000 44 A28 0.00227 -0.00227 0.000001000.00000 45 A29 0.00890 -0.00890 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07131 -0.07131 0.000001000.00000 48 D2 0.07348 -0.07348 0.000001000.00000 49 D3 0.05210 -0.05210 0.000001000.00000 50 D4 0.05427 -0.05427 0.000001000.00000 51 D5 -0.00904 0.00904 0.000001000.00000 52 D6 -0.00687 0.00687 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03699 -0.03699 0.000001000.00000 55 D9 0.07843 -0.07843 0.000001000.00000 56 D10 -0.07843 0.07843 0.000001000.00000 57 D11 -0.04144 0.04144 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03699 0.03699 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04144 -0.04144 0.000001000.00000 62 D16 0.07131 -0.07131 0.000001000.00000 63 D17 0.05210 -0.05210 0.000001000.00000 64 D18 -0.00904 0.00904 0.000001000.00000 65 D19 0.07348 -0.07348 0.000001000.00000 66 D20 0.05427 -0.05427 0.000001000.00000 67 D21 -0.00687 0.00687 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03699 -0.03699 0.000001000.00000 70 D24 0.07843 -0.07843 0.000001000.00000 71 D25 -0.07843 0.07843 0.000001000.00000 72 D26 -0.04144 0.04144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03699 0.03699 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04144 -0.04144 0.000001000.00000 77 D31 -0.07131 0.07131 0.000001000.00000 78 D32 -0.07348 0.07348 0.000001000.00000 79 D33 0.00904 -0.00904 0.000001000.00000 80 D34 0.00687 -0.00687 0.000001000.00000 81 D35 -0.05210 0.05210 0.000001000.00000 82 D36 -0.05427 0.05427 0.000001000.00000 83 D37 -0.07131 0.07131 0.000001000.00000 84 D38 0.00904 -0.00904 0.000001000.00000 85 D39 -0.05210 0.05210 0.000001000.00000 86 D40 -0.07348 0.07348 0.000001000.00000 87 D41 0.00687 -0.00687 0.000001000.00000 88 D42 -0.05427 0.05427 0.000001000.00000 RFO step: Lambda0=1.656991894D-02 Lambda=-1.90853572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.04042692 RMS(Int)= 0.00105854 Iteration 2 RMS(Cart)= 0.00097163 RMS(Int)= 0.00043615 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043615 ClnCor: largest displacement from symmetrization is 1.22D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66555 -0.01838 0.00000 -0.02042 -0.02072 2.64483 R2 6.73829 -0.02183 0.00000 -0.19035 -0.19010 6.54819 R3 2.04687 -0.00683 0.00000 -0.00651 -0.00651 2.04036 R4 2.04241 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R5 2.66555 -0.01838 0.00000 -0.02041 -0.02072 2.64483 R6 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R7 6.73829 -0.02183 0.00000 -0.19038 -0.19010 6.54819 R8 2.04687 -0.00683 0.00000 -0.00651 -0.00651 2.04036 R9 2.04241 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R10 2.66555 -0.01838 0.00000 -0.02041 -0.02072 2.64483 R11 2.04241 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R12 2.04687 -0.00683 0.00000 -0.00651 -0.00651 2.04036 R13 2.66555 -0.01838 0.00000 -0.02042 -0.02072 2.64483 R14 2.04867 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R15 2.04241 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R16 2.04687 -0.00683 0.00000 -0.00651 -0.00651 2.04036 A1 0.93977 0.00135 0.00000 -0.00046 -0.00064 0.93913 A2 1.98287 0.00814 0.00000 0.03163 0.03102 2.01389 A3 2.21143 -0.00601 0.00000 -0.02721 -0.02801 2.18342 A4 2.21256 0.00547 0.00000 0.03908 0.03873 2.25129 A5 1.65670 -0.00067 0.00000 0.01284 0.01291 1.66961 A6 2.08570 -0.00281 0.00000 -0.01043 -0.01180 2.07390 A7 2.20805 0.00564 0.00000 -0.00669 -0.00710 2.20094 A8 2.00021 -0.00144 0.00000 0.00571 0.00586 2.00606 A9 2.00021 -0.00144 0.00000 0.00571 0.00586 2.00606 A10 0.93977 0.00135 0.00000 -0.00045 -0.00064 0.93913 A11 1.98287 0.00814 0.00000 0.03163 0.03102 2.01389 A12 2.21143 -0.00601 0.00000 -0.02721 -0.02801 2.18342 A13 2.21256 0.00547 0.00000 0.03908 0.03873 2.25129 A14 1.65670 -0.00067 0.00000 0.01284 0.01291 1.66961 A15 2.08570 -0.00281 0.00000 -0.01043 -0.01180 2.07390 A16 0.93977 0.00135 0.00000 -0.00045 -0.00064 0.93913 A17 1.65670 -0.00067 0.00000 0.01284 0.01291 1.66961 A18 2.21256 0.00547 0.00000 0.03908 0.03873 2.25129 A19 2.21143 -0.00601 0.00000 -0.02721 -0.02801 2.18342 A20 1.98287 0.00814 0.00000 0.03163 0.03102 2.01389 A21 2.08570 -0.00281 0.00000 -0.01043 -0.01180 2.07390 A22 2.20805 0.00564 0.00000 -0.00669 -0.00710 2.20094 A23 2.00021 -0.00144 0.00000 0.00571 0.00586 2.00606 A24 2.00021 -0.00144 0.00000 0.00571 0.00586 2.00606 A25 0.93977 0.00135 0.00000 -0.00046 -0.00064 0.93913 A26 1.65670 -0.00067 0.00000 0.01284 0.01291 1.66961 A27 2.21256 0.00547 0.00000 0.03908 0.03873 2.25129 A28 2.21143 -0.00601 0.00000 -0.02721 -0.02801 2.18342 A29 1.98287 0.00814 0.00000 0.03163 0.03102 2.01389 A30 2.08570 -0.00281 0.00000 -0.01043 -0.01180 2.07390 D1 1.05355 0.00166 0.00000 -0.04049 -0.04097 1.01258 D2 -1.65743 -0.00535 0.00000 -0.05522 -0.05557 -1.71299 D3 3.13612 0.00376 0.00000 -0.01074 -0.01090 3.12522 D4 0.42515 -0.00325 0.00000 -0.02548 -0.02550 0.39965 D5 -0.09238 -0.00562 0.00000 -0.09266 -0.09239 -0.18477 D6 -2.80336 -0.01262 0.00000 -0.10739 -0.10699 -2.91035 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82293 0.00832 0.00000 0.04851 0.04886 0.87180 D9 -1.49752 0.00879 0.00000 0.01813 0.01806 -1.47946 D10 1.49752 -0.00879 0.00000 -0.01813 -0.01806 1.47946 D11 -0.82114 -0.00047 0.00000 0.03038 0.03081 -0.79033 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82293 -0.00832 0.00000 -0.04851 -0.04886 -0.87180 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.82114 0.00047 0.00000 -0.03038 -0.03081 0.79033 D16 -1.05355 -0.00166 0.00000 0.04048 0.04097 -1.01258 D17 -3.13612 -0.00376 0.00000 0.01074 0.01090 -3.12522 D18 0.09238 0.00562 0.00000 0.09266 0.09239 0.18477 D19 1.65743 0.00535 0.00000 0.05522 0.05557 1.71299 D20 -0.42515 0.00325 0.00000 0.02547 0.02550 -0.39965 D21 2.80336 0.01262 0.00000 0.10739 0.10699 2.91035 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82293 -0.00832 0.00000 -0.04851 -0.04886 -0.87180 D24 1.49752 -0.00879 0.00000 -0.01813 -0.01806 1.47946 D25 -1.49752 0.00879 0.00000 0.01813 0.01806 -1.47946 D26 0.82114 0.00047 0.00000 -0.03038 -0.03081 0.79033 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82293 0.00832 0.00000 0.04851 0.04886 0.87180 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.82114 -0.00047 0.00000 0.03038 0.03081 -0.79033 D31 1.05355 0.00166 0.00000 -0.04048 -0.04097 1.01258 D32 -1.65743 -0.00535 0.00000 -0.05522 -0.05557 -1.71299 D33 -0.09238 -0.00562 0.00000 -0.09266 -0.09239 -0.18477 D34 -2.80336 -0.01262 0.00000 -0.10739 -0.10699 -2.91035 D35 3.13612 0.00376 0.00000 -0.01074 -0.01090 3.12522 D36 0.42515 -0.00325 0.00000 -0.02547 -0.02550 0.39965 D37 -1.05355 -0.00166 0.00000 0.04049 0.04097 -1.01258 D38 0.09238 0.00562 0.00000 0.09266 0.09239 0.18477 D39 -3.13612 -0.00376 0.00000 0.01074 0.01090 -3.12522 D40 1.65743 0.00535 0.00000 0.05522 0.05557 1.71299 D41 2.80336 0.01262 0.00000 0.10739 0.10699 2.91035 D42 -0.42515 0.00325 0.00000 0.02548 0.02550 -0.39965 Item Value Threshold Converged? Maximum Force 0.021829 0.000450 NO RMS Force 0.007638 0.000300 NO Maximum Displacement 0.103261 0.001800 NO RMS Displacement 0.040468 0.001200 NO Predicted change in Energy=-2.186047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684474 0.355380 -0.195116 2 6 0 1.145171 -0.792506 0.396781 3 6 0 0.268024 -1.698799 -0.209914 4 6 0 -0.268024 1.698799 0.209914 5 6 0 -1.145171 0.792506 -0.396781 6 6 0 -1.684474 -0.355380 0.195116 7 1 0 2.332861 0.941863 0.438457 8 1 0 1.104418 -0.772196 1.478226 9 1 0 -1.104418 0.772196 -1.478226 10 1 0 -1.620709 -0.600875 1.242879 11 1 0 -2.332861 -0.941863 -0.438457 12 1 0 1.620709 0.600875 -1.242879 13 1 0 -0.053881 -2.519462 0.413521 14 1 0 0.022958 -1.716231 -1.259572 15 1 0 -0.022958 1.716231 1.259572 16 1 0 0.053881 2.519462 -0.413521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399583 0.000000 3 C 2.495236 1.399583 0.000000 4 C 2.404386 2.870303 3.465151 0.000000 5 C 2.870303 2.896147 2.870303 1.399583 0.000000 6 C 3.465151 2.870303 2.404386 2.495236 1.399583 7 H 1.079714 2.102470 3.414239 2.718416 3.580032 8 H 2.099515 1.082402 2.099515 3.098068 3.320330 9 H 3.098068 3.320330 3.098068 2.099515 1.082402 10 H 3.729141 2.898740 2.623616 2.860992 2.203664 11 H 4.228597 3.580032 2.718416 3.414239 2.102470 12 H 1.078027 2.203664 2.860992 2.623616 2.898740 13 H 3.414239 2.102470 1.079714 4.228597 3.580032 14 H 2.860992 2.203664 1.078027 3.729141 2.898740 15 H 2.623616 2.898740 3.729141 1.078027 2.203664 16 H 2.718416 3.580032 4.228597 1.079714 2.102470 6 7 8 9 10 6 C 0.000000 7 H 4.228597 0.000000 8 H 3.098068 2.351210 0.000000 9 H 2.099515 3.939206 4.000588 0.000000 10 H 1.078027 4.319473 2.740630 3.091325 0.000000 11 H 1.079714 5.107480 3.939206 2.351210 1.857505 12 H 3.729141 1.857505 3.091325 2.740630 4.257933 13 H 2.718416 4.204512 2.351210 3.939206 2.612233 14 H 2.623616 3.909529 3.091325 2.740630 3.194985 15 H 2.860992 2.612233 2.740630 3.091325 2.814617 16 H 3.414239 2.899730 3.939206 2.351210 3.909529 11 12 13 14 15 11 H 0.000000 12 H 4.319473 0.000000 13 H 2.899730 3.909529 0.000000 14 H 2.612233 2.814617 1.857505 0.000000 15 H 3.909529 3.194985 4.319473 4.257933 0.000000 16 H 4.204512 2.612233 5.107480 4.319473 1.857505 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 1.202193 -1.247618 2 6 0 -0.625720 1.305906 0.000000 3 6 0 0.000000 1.202193 1.247618 4 6 0 0.000000 -1.202193 -1.247618 5 6 0 0.625720 -1.305906 0.000000 6 6 0 0.000000 -1.202193 1.247618 7 1 0 -0.653369 1.294302 -2.102256 8 1 0 -1.684134 1.079290 0.000000 9 1 0 1.684134 -1.079290 0.000000 10 1 0 -1.066061 -1.189746 1.407308 11 1 0 0.653369 -1.294302 2.102256 12 1 0 1.066061 1.189746 -1.407308 13 1 0 -0.653369 1.294302 2.102256 14 1 0 1.066061 1.189746 1.407308 15 1 0 -1.066061 -1.189746 -1.407308 16 1 0 0.653369 -1.294302 -2.102256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2966195 3.4490770 2.1979418 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 222.7558961793 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000409 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.579318767 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 -0.029270515 -0.001926296 0.024629905 2 6 -0.011296567 0.007983675 -0.026953110 3 6 -0.008771686 0.027801719 0.024844070 4 6 0.008771686 -0.027801719 -0.024844070 5 6 0.011296567 -0.007983675 0.026953110 6 6 0.029270515 0.001926296 -0.024629905 7 1 -0.000894188 0.002829119 -0.009543588 8 1 0.015368733 -0.010573364 -0.003342774 9 1 -0.015368733 0.010573364 0.003342774 10 1 -0.008242980 0.010224847 -0.003903372 11 1 0.000894188 -0.002829119 0.009543588 12 1 0.008242980 -0.010224847 0.003903372 13 1 -0.002897862 -0.000076669 -0.009564522 14 1 0.012460856 -0.004107956 0.003947439 15 1 -0.012460856 0.004107956 -0.003947439 16 1 0.002897862 0.000076669 0.009564522 ------------------------------------------------------------------- Cartesian Forces: Max 0.029270515 RMS 0.014122130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016825026 RMS 0.005727073 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00437 0.00883 0.00921 0.01516 0.01617 Eigenvalues --- 0.01625 0.02203 0.02214 0.02219 0.02221 Eigenvalues --- 0.02674 0.02748 0.03039 0.03473 0.06253 Eigenvalues --- 0.06900 0.09776 0.09985 0.10039 0.11659 Eigenvalues --- 0.11718 0.12477 0.13441 0.13658 0.14906 Eigenvalues --- 0.14923 0.17687 0.21617 0.34429 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34597 0.34623 0.35487 0.37207 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23100 0.23100 0.22176 0.22176 0.22176 D9 D30 D11 D26 D15 1 0.22176 0.22020 0.22020 0.22020 0.22020 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03536 -0.03536 0.00000 0.01625 2 R2 -0.65753 0.65753 -0.01455 0.00883 3 R3 0.00177 -0.00177 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00505 0.01516 5 R5 -0.03536 0.03536 0.00000 0.01617 6 R6 0.00000 0.00000 0.00000 0.00437 7 R7 0.65753 -0.65753 0.00000 0.02203 8 R8 -0.00177 0.00177 0.00000 0.02214 9 R9 -0.00130 0.00130 -0.00280 0.02219 10 R10 -0.03536 0.03536 0.00000 0.02221 11 R11 -0.00130 0.00130 0.00000 0.02674 12 R12 -0.00177 0.00177 -0.00067 0.02748 13 R13 0.03536 -0.03536 0.00000 0.03039 14 R14 0.00000 0.00000 0.00000 0.03473 15 R15 0.00130 -0.00130 0.00000 0.06253 16 R16 0.00177 -0.00177 -0.01414 0.06900 17 A1 0.07696 -0.07696 0.00541 0.09776 18 A2 0.00780 -0.00780 0.00000 0.09985 19 A3 -0.00072 0.00072 0.00000 0.10039 20 A4 -0.01736 0.01736 0.00000 0.11659 21 A5 -0.00110 0.00110 0.00000 0.11718 22 A6 -0.01574 0.01574 0.00000 0.12477 23 A7 0.00000 0.00000 -0.00245 0.13441 24 A8 0.00982 -0.00982 0.00000 0.13658 25 A9 -0.00982 0.00982 0.00000 0.14906 26 A10 -0.07696 0.07696 0.00000 0.14923 27 A11 -0.00780 0.00780 0.00000 0.17687 28 A12 0.00072 -0.00072 0.00196 0.21617 29 A13 0.01736 -0.01736 -0.00324 0.34429 30 A14 0.00110 -0.00110 0.00000 0.34436 31 A15 0.01574 -0.01574 0.00000 0.34437 32 A16 -0.07696 0.07696 0.00000 0.34437 33 A17 0.00110 -0.00110 0.00000 0.34441 34 A18 0.01736 -0.01736 0.00000 0.34441 35 A19 0.00072 -0.00072 0.00000 0.34441 36 A20 -0.00780 0.00780 -0.00530 0.34519 37 A21 0.01574 -0.01574 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00464 0.34623 39 A23 -0.00982 0.00982 -0.01330 0.35487 40 A24 0.00982 -0.00982 0.00000 0.37207 41 A25 0.07696 -0.07696 0.00000 0.39078 42 A26 -0.00110 0.00110 0.00000 0.39078 43 A27 -0.01736 0.01736 0.000001000.00000 44 A28 -0.00072 0.00072 0.000001000.00000 45 A29 0.00780 -0.00780 0.000001000.00000 46 A30 -0.01574 0.01574 0.000001000.00000 47 D1 0.07063 -0.07063 0.000001000.00000 48 D2 0.07265 -0.07265 0.000001000.00000 49 D3 0.05333 -0.05333 0.000001000.00000 50 D4 0.05535 -0.05535 0.000001000.00000 51 D5 -0.00850 0.00850 0.000001000.00000 52 D6 -0.00648 0.00648 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03736 -0.03736 0.000001000.00000 55 D9 0.08015 -0.08015 0.000001000.00000 56 D10 -0.08015 0.08015 0.000001000.00000 57 D11 -0.04279 0.04279 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03736 0.03736 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04279 -0.04279 0.000001000.00000 62 D16 0.07063 -0.07063 0.000001000.00000 63 D17 0.05333 -0.05333 0.000001000.00000 64 D18 -0.00850 0.00850 0.000001000.00000 65 D19 0.07265 -0.07265 0.000001000.00000 66 D20 0.05535 -0.05535 0.000001000.00000 67 D21 -0.00648 0.00648 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03736 -0.03736 0.000001000.00000 70 D24 0.08015 -0.08015 0.000001000.00000 71 D25 -0.08015 0.08015 0.000001000.00000 72 D26 -0.04279 0.04279 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03736 0.03736 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04279 -0.04279 0.000001000.00000 77 D31 -0.07063 0.07063 0.000001000.00000 78 D32 -0.07265 0.07265 0.000001000.00000 79 D33 0.00850 -0.00850 0.000001000.00000 80 D34 0.00648 -0.00648 0.000001000.00000 81 D35 -0.05333 0.05333 0.000001000.00000 82 D36 -0.05535 0.05535 0.000001000.00000 83 D37 -0.07063 0.07063 0.000001000.00000 84 D38 0.00850 -0.00850 0.000001000.00000 85 D39 -0.05333 0.05333 0.000001000.00000 86 D40 -0.07265 0.07265 0.000001000.00000 87 D41 0.00648 -0.00648 0.000001000.00000 88 D42 -0.05535 0.05535 0.000001000.00000 RFO step: Lambda0=1.624837208D-02 Lambda=-1.38332472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03878739 RMS(Int)= 0.00148863 Iteration 2 RMS(Cart)= 0.00161293 RMS(Int)= 0.00063731 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00063731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063731 ClnCor: largest displacement from symmetrization is 2.04D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64483 -0.01247 0.00000 -0.01501 -0.01520 2.62963 R2 6.54819 -0.01683 0.00000 -0.18495 -0.18480 6.36339 R3 2.04036 -0.00460 0.00000 -0.00489 -0.00489 2.03547 R4 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R5 2.64483 -0.01247 0.00000 -0.01501 -0.01520 2.62963 R6 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04271 R7 6.54819 -0.01683 0.00000 -0.18491 -0.18480 6.36339 R8 2.04036 -0.00460 0.00000 -0.00489 -0.00489 2.03547 R9 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R10 2.64483 -0.01247 0.00000 -0.01501 -0.01520 2.62963 R11 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R12 2.04036 -0.00460 0.00000 -0.00489 -0.00489 2.03547 R13 2.64483 -0.01247 0.00000 -0.01501 -0.01520 2.62963 R14 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04271 R15 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03344 R16 2.04036 -0.00460 0.00000 -0.00489 -0.00489 2.03547 A1 0.93913 0.00185 0.00000 0.01248 0.01232 0.95146 A2 2.01389 0.00580 0.00000 0.02691 0.02552 2.03941 A3 2.18342 -0.00467 0.00000 -0.02750 -0.02881 2.15461 A4 2.25129 0.00493 0.00000 0.05127 0.05067 2.30197 A5 1.66961 -0.00097 0.00000 0.00819 0.00831 1.67792 A6 2.07390 -0.00231 0.00000 -0.01438 -0.01627 2.05763 A7 2.20094 0.00237 0.00000 -0.01358 -0.01383 2.18711 A8 2.00606 -0.00031 0.00000 0.00752 0.00763 2.01369 A9 2.00606 -0.00031 0.00000 0.00752 0.00763 2.01369 A10 0.93913 0.00185 0.00000 0.01247 0.01232 0.95146 A11 2.01389 0.00580 0.00000 0.02691 0.02552 2.03941 A12 2.18342 -0.00467 0.00000 -0.02750 -0.02881 2.15461 A13 2.25129 0.00493 0.00000 0.05127 0.05067 2.30197 A14 1.66961 -0.00097 0.00000 0.00819 0.00831 1.67792 A15 2.07390 -0.00231 0.00000 -0.01438 -0.01627 2.05763 A16 0.93913 0.00185 0.00000 0.01247 0.01232 0.95146 A17 1.66961 -0.00097 0.00000 0.00819 0.00831 1.67792 A18 2.25129 0.00493 0.00000 0.05127 0.05067 2.30197 A19 2.18342 -0.00467 0.00000 -0.02750 -0.02881 2.15461 A20 2.01389 0.00580 0.00000 0.02691 0.02552 2.03941 A21 2.07390 -0.00231 0.00000 -0.01438 -0.01627 2.05763 A22 2.20094 0.00237 0.00000 -0.01358 -0.01383 2.18711 A23 2.00606 -0.00031 0.00000 0.00752 0.00763 2.01369 A24 2.00606 -0.00031 0.00000 0.00752 0.00763 2.01369 A25 0.93913 0.00185 0.00000 0.01248 0.01232 0.95146 A26 1.66961 -0.00097 0.00000 0.00819 0.00831 1.67792 A27 2.25129 0.00493 0.00000 0.05127 0.05067 2.30197 A28 2.18342 -0.00467 0.00000 -0.02750 -0.02881 2.15461 A29 2.01389 0.00580 0.00000 0.02691 0.02552 2.03941 A30 2.07390 -0.00231 0.00000 -0.01438 -0.01627 2.05763 D1 1.01258 -0.00030 0.00000 -0.06511 -0.06569 0.94689 D2 -1.71299 -0.00508 0.00000 -0.07155 -0.07205 -1.78504 D3 3.12522 0.00276 0.00000 -0.01520 -0.01526 3.10996 D4 0.39965 -0.00202 0.00000 -0.02164 -0.02162 0.37803 D5 -0.18477 -0.00562 0.00000 -0.12055 -0.12015 -0.30492 D6 -2.91035 -0.01040 0.00000 -0.12700 -0.12651 -3.03686 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.87180 0.00627 0.00000 0.04981 0.05025 0.92205 D9 -1.47946 0.00650 0.00000 0.01436 0.01450 -1.46496 D10 1.47946 -0.00650 0.00000 -0.01436 -0.01450 1.46496 D11 -0.79033 -0.00023 0.00000 0.03545 0.03575 -0.75458 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.87180 -0.00627 0.00000 -0.04981 -0.05025 -0.92205 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.79033 0.00023 0.00000 -0.03545 -0.03575 0.75458 D16 -1.01258 0.00030 0.00000 0.06511 0.06569 -0.94689 D17 -3.12522 -0.00276 0.00000 0.01520 0.01526 -3.10996 D18 0.18477 0.00562 0.00000 0.12055 0.12015 0.30492 D19 1.71299 0.00508 0.00000 0.07156 0.07205 1.78504 D20 -0.39965 0.00202 0.00000 0.02164 0.02162 -0.37803 D21 2.91035 0.01040 0.00000 0.12700 0.12651 3.03686 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.87180 -0.00627 0.00000 -0.04981 -0.05025 -0.92205 D24 1.47946 -0.00650 0.00000 -0.01435 -0.01450 1.46496 D25 -1.47946 0.00650 0.00000 0.01435 0.01450 -1.46496 D26 0.79033 0.00023 0.00000 -0.03545 -0.03575 0.75458 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.87180 0.00627 0.00000 0.04981 0.05025 0.92205 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.79033 -0.00023 0.00000 0.03545 0.03575 -0.75458 D31 1.01258 -0.00030 0.00000 -0.06511 -0.06569 0.94689 D32 -1.71299 -0.00508 0.00000 -0.07156 -0.07205 -1.78504 D33 -0.18477 -0.00562 0.00000 -0.12055 -0.12015 -0.30492 D34 -2.91035 -0.01040 0.00000 -0.12700 -0.12651 -3.03686 D35 3.12522 0.00276 0.00000 -0.01520 -0.01526 3.10996 D36 0.39965 -0.00202 0.00000 -0.02164 -0.02162 0.37803 D37 -1.01258 0.00030 0.00000 0.06511 0.06569 -0.94689 D38 0.18477 0.00562 0.00000 0.12055 0.12015 0.30492 D39 -3.12522 -0.00276 0.00000 0.01520 0.01526 -3.10996 D40 1.71299 0.00508 0.00000 0.07155 0.07205 1.78504 D41 2.91035 0.01040 0.00000 0.12700 0.12651 3.03686 D42 -0.39965 0.00202 0.00000 0.02164 0.02162 -0.37803 Item Value Threshold Converged? Maximum Force 0.016825 0.000450 NO RMS Force 0.005727 0.000300 NO Maximum Displacement 0.100056 0.001800 NO RMS Displacement 0.038774 0.001200 NO Predicted change in Energy=-1.859557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631527 0.377693 -0.173918 2 6 0 1.128369 -0.781014 0.409701 3 6 0 0.228202 -1.657450 -0.188580 4 6 0 -0.228202 1.657450 0.188580 5 6 0 -1.128369 0.781014 -0.409701 6 6 0 -1.631527 -0.377693 0.173918 7 1 0 2.299684 0.973493 0.425069 8 1 0 1.144993 -0.800262 1.490356 9 1 0 -1.144993 0.800262 -1.490356 10 1 0 -1.591953 -0.574749 1.231032 11 1 0 -2.299684 -0.973493 -0.425069 12 1 0 1.591953 0.574749 -1.231032 13 1 0 -0.095149 -2.499566 0.400049 14 1 0 0.037074 -1.680184 -1.247277 15 1 0 -0.037074 1.680184 1.247277 16 1 0 0.095149 2.499566 -0.400049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391540 0.000000 3 C 2.472114 1.391540 0.000000 4 C 2.286433 2.799158 3.367361 0.000000 5 C 2.799158 2.864301 2.799158 1.391540 0.000000 6 C 3.367361 2.799158 2.286433 2.472114 1.391540 7 H 1.077125 2.109623 3.404331 2.629436 3.533475 8 H 2.096212 1.080954 2.096212 3.101715 3.358397 9 H 3.101715 3.358397 3.101715 2.096212 1.080954 10 H 3.643056 2.849085 2.549609 2.815890 2.178304 11 H 4.164517 3.533475 2.629436 3.404331 2.109623 12 H 1.076051 2.178304 2.815890 2.549609 2.849085 13 H 3.404331 2.109623 1.077125 4.164517 3.533475 14 H 2.815890 2.178304 1.076051 3.643056 2.849085 15 H 2.549609 2.849085 3.643056 1.076051 2.178304 16 H 2.629436 3.533475 4.164517 1.077125 2.109623 6 7 8 9 10 6 C 0.000000 7 H 4.164517 0.000000 8 H 3.101715 2.369463 0.000000 9 H 2.096212 3.945208 4.085384 0.000000 10 H 1.076051 4.265146 2.758438 3.081620 0.000000 11 H 1.077125 5.066329 3.945208 2.369463 1.844601 12 H 3.643056 1.844601 3.081620 2.758438 4.185734 13 H 2.629436 4.218767 2.369463 3.945208 2.576019 14 H 2.549609 3.867577 3.081620 2.758438 3.165080 15 H 2.815890 2.576019 2.758438 3.081620 2.739094 16 H 3.404331 2.805298 3.945208 2.369463 3.867577 11 12 13 14 15 11 H 0.000000 12 H 4.265146 0.000000 13 H 2.805298 3.867577 0.000000 14 H 2.576019 2.739094 1.844601 0.000000 15 H 3.867577 3.165080 4.265146 4.185734 0.000000 16 H 4.218767 2.576019 5.066329 4.265146 1.844601 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 1.143216 -1.236057 2 6 0 -0.622098 1.289980 0.000000 3 6 0 0.000000 1.143216 1.236057 4 6 0 0.000000 -1.143216 -1.236057 5 6 0 0.622098 -1.289980 0.000000 6 6 0 0.000000 -1.143216 1.236057 7 1 0 -0.619895 1.258234 -2.109383 8 1 0 -1.693005 1.142945 0.000000 9 1 0 1.693005 -1.142945 0.000000 10 1 0 -1.067444 -1.168331 1.369547 11 1 0 0.619895 -1.258234 2.109383 12 1 0 1.067444 1.168331 -1.369547 13 1 0 -0.619895 1.258234 2.109383 14 1 0 1.067444 1.168331 1.369547 15 1 0 -1.067444 -1.168331 -1.369547 16 1 0 0.619895 -1.258234 -2.109383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741516 3.6516750 2.2916732 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 225.8649093124 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001835 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.597507592 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 -0.022797298 0.000072279 0.015890448 2 6 -0.005972436 0.004217766 -0.013811191 3 6 -0.008279440 0.021126509 0.016042126 4 6 0.008279440 -0.021126509 -0.016042126 5 6 0.005972436 -0.004217766 0.013811191 6 6 0.022797298 -0.000072279 -0.015890448 7 1 -0.000110631 0.001982805 -0.006594970 8 1 0.011600996 -0.007977388 -0.003058081 9 1 -0.011600996 0.007977388 0.003058081 10 1 -0.006540755 0.007076278 -0.002725045 11 1 0.000110631 -0.001982805 0.006594970 12 1 0.006540755 -0.007076278 0.002725045 13 1 -0.001848143 -0.000536987 -0.006613123 14 1 0.008920823 -0.003624632 0.002749911 15 1 -0.008920823 0.003624632 -0.002749911 16 1 0.001848143 0.000536987 0.006613123 ------------------------------------------------------------------- Cartesian Forces: Max 0.022797298 RMS 0.009771719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011970149 RMS 0.003950407 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00443 0.00896 0.01160 0.01456 0.01521 Eigenvalues --- 0.01621 0.02171 0.02184 0.02185 0.02243 Eigenvalues --- 0.02573 0.02701 0.03095 0.03475 0.06073 Eigenvalues --- 0.06793 0.09415 0.09624 0.09726 0.11520 Eigenvalues --- 0.12173 0.12323 0.13281 0.13679 0.14908 Eigenvalues --- 0.14919 0.17787 0.21523 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34597 0.34621 0.35580 0.37366 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D10 1 0.23445 0.23445 0.22172 0.22172 0.22172 D24 D15 D26 D11 D30 1 0.22172 0.22127 0.22127 0.22127 0.22127 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03387 -0.00545 0.00000 0.01456 2 R2 -0.65777 0.65996 0.00000 0.00896 3 R3 0.00177 0.00000 -0.02246 0.01160 4 R4 0.00130 0.00000 0.00000 0.00443 5 R5 -0.03387 0.00545 0.00850 0.01521 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65777 -0.65996 0.00000 0.02171 8 R8 -0.00177 0.00000 0.00000 0.02184 9 R9 -0.00130 0.00000 0.00000 0.02185 10 R10 -0.03387 0.00545 -0.00505 0.02243 11 R11 -0.00130 0.00000 0.00000 0.02573 12 R12 -0.00177 0.00000 0.00096 0.02701 13 R13 0.03387 -0.00545 0.00000 0.03095 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00130 0.00000 0.00000 0.06073 16 R16 0.00177 0.00000 -0.02024 0.06793 17 A1 0.07601 -0.07955 0.00646 0.09415 18 A2 0.00606 -0.00460 0.00000 0.09624 19 A3 -0.00430 0.00913 0.00000 0.09726 20 A4 -0.01680 0.01007 0.00000 0.11520 21 A5 0.00121 0.00417 0.00000 0.12173 22 A6 -0.01601 0.01204 0.00000 0.12323 23 A7 0.00000 0.00000 -0.00334 0.13281 24 A8 0.01009 0.00009 0.00000 0.13679 25 A9 -0.01009 -0.00009 0.00000 0.14908 26 A10 -0.07601 0.07955 0.00000 0.14919 27 A11 -0.00606 0.00460 0.00000 0.17787 28 A12 0.00430 -0.00913 -0.00011 0.21523 29 A13 0.01680 -0.01007 -0.00312 0.34434 30 A14 -0.00121 -0.00417 0.00000 0.34437 31 A15 0.01601 -0.01204 0.00000 0.34437 32 A16 -0.07601 0.07955 0.00000 0.34437 33 A17 -0.00121 -0.00417 0.00000 0.34441 34 A18 0.01680 -0.01007 0.00000 0.34441 35 A19 0.00430 -0.00913 0.00000 0.34441 36 A20 -0.00606 0.00460 -0.00680 0.34518 37 A21 0.01601 -0.01204 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00603 0.34621 39 A23 -0.01009 -0.00009 -0.01468 0.35580 40 A24 0.01009 0.00009 0.00000 0.37366 41 A25 0.07601 -0.07955 0.00000 0.39078 42 A26 0.00121 0.00417 0.00000 0.39078 43 A27 -0.01680 0.01007 0.000001000.00000 44 A28 -0.00430 0.00913 0.000001000.00000 45 A29 0.00606 -0.00460 0.000001000.00000 46 A30 -0.01601 0.01204 0.000001000.00000 47 D1 0.06832 -0.06530 0.000001000.00000 48 D2 0.07040 -0.06528 0.000001000.00000 49 D3 0.05434 -0.06086 0.000001000.00000 50 D4 0.05642 -0.06084 0.000001000.00000 51 D5 -0.00849 0.01119 0.000001000.00000 52 D6 -0.00641 0.01121 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03737 -0.04068 0.000001000.00000 55 D9 0.08222 -0.07880 0.000001000.00000 56 D10 -0.08222 0.07880 0.000001000.00000 57 D11 -0.04486 0.03812 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03737 0.04068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04486 -0.03812 0.000001000.00000 62 D16 0.06832 -0.06530 0.000001000.00000 63 D17 0.05434 -0.06086 0.000001000.00000 64 D18 -0.00849 0.01119 0.000001000.00000 65 D19 0.07040 -0.06528 0.000001000.00000 66 D20 0.05642 -0.06084 0.000001000.00000 67 D21 -0.00641 0.01121 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03737 -0.04068 0.000001000.00000 70 D24 0.08222 -0.07880 0.000001000.00000 71 D25 -0.08222 0.07880 0.000001000.00000 72 D26 -0.04486 0.03812 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03737 0.04068 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04486 -0.03812 0.000001000.00000 77 D31 -0.06832 0.06530 0.000001000.00000 78 D32 -0.07040 0.06528 0.000001000.00000 79 D33 0.00849 -0.01119 0.000001000.00000 80 D34 0.00641 -0.01121 0.000001000.00000 81 D35 -0.05434 0.06086 0.000001000.00000 82 D36 -0.05642 0.06084 0.000001000.00000 83 D37 -0.06832 0.06530 0.000001000.00000 84 D38 0.00849 -0.01119 0.000001000.00000 85 D39 -0.05434 0.06086 0.000001000.00000 86 D40 -0.07040 0.06528 0.000001000.00000 87 D41 0.00641 -0.01121 0.000001000.00000 88 D42 -0.05642 0.06084 0.000001000.00000 RFO step: Lambda0=1.456307924D-02 Lambda=-2.28695451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.04061742 RMS(Int)= 0.00186146 Iteration 2 RMS(Cart)= 0.00214460 RMS(Int)= 0.00072569 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00072569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072569 ClnCor: largest displacement from symmetrization is 5.01D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 -0.00672 0.00000 -0.01274 -0.01252 2.61710 R2 6.36339 -0.01197 0.00000 -0.17405 -0.17424 6.18915 R3 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R4 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R5 2.62963 -0.00672 0.00000 -0.01275 -0.01252 2.61710 R6 2.04271 -0.00274 0.00000 -0.00408 -0.00408 2.03863 R7 6.36339 -0.01197 0.00000 -0.17395 -0.17424 6.18915 R8 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R9 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R10 2.62963 -0.00672 0.00000 -0.01275 -0.01252 2.61710 R11 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R12 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 R13 2.62963 -0.00672 0.00000 -0.01274 -0.01252 2.61710 R14 2.04271 -0.00274 0.00000 -0.00408 -0.00408 2.03863 R15 2.03344 -0.00421 0.00000 -0.00509 -0.00509 2.02835 R16 2.03547 -0.00264 0.00000 -0.00439 -0.00439 2.03108 A1 0.95146 0.00184 0.00000 0.01798 0.01794 0.96939 A2 2.03941 0.00368 0.00000 0.02936 0.02732 2.06673 A3 2.15461 -0.00345 0.00000 -0.03331 -0.03465 2.11997 A4 2.30197 0.00393 0.00000 0.05726 0.05641 2.35838 A5 1.67792 -0.00095 0.00000 0.00291 0.00319 1.68111 A6 2.05763 -0.00178 0.00000 -0.02166 -0.02334 2.03429 A7 2.18711 -0.00075 0.00000 -0.02803 -0.02768 2.15943 A8 2.01369 0.00087 0.00000 0.01572 0.01559 2.02928 A9 2.01369 0.00087 0.00000 0.01572 0.01559 2.02928 A10 0.95146 0.00184 0.00000 0.01797 0.01794 0.96939 A11 2.03941 0.00368 0.00000 0.02936 0.02732 2.06673 A12 2.15461 -0.00345 0.00000 -0.03330 -0.03465 2.11997 A13 2.30197 0.00393 0.00000 0.05727 0.05641 2.35838 A14 1.67792 -0.00095 0.00000 0.00291 0.00319 1.68111 A15 2.05763 -0.00178 0.00000 -0.02166 -0.02334 2.03429 A16 0.95146 0.00184 0.00000 0.01797 0.01794 0.96939 A17 1.67792 -0.00095 0.00000 0.00291 0.00319 1.68111 A18 2.30197 0.00393 0.00000 0.05727 0.05641 2.35838 A19 2.15461 -0.00345 0.00000 -0.03330 -0.03465 2.11997 A20 2.03941 0.00368 0.00000 0.02936 0.02732 2.06673 A21 2.05763 -0.00178 0.00000 -0.02166 -0.02334 2.03429 A22 2.18711 -0.00075 0.00000 -0.02803 -0.02768 2.15943 A23 2.01369 0.00087 0.00000 0.01572 0.01559 2.02928 A24 2.01369 0.00087 0.00000 0.01572 0.01559 2.02928 A25 0.95146 0.00184 0.00000 0.01798 0.01794 0.96939 A26 1.67792 -0.00095 0.00000 0.00291 0.00319 1.68111 A27 2.30197 0.00393 0.00000 0.05726 0.05641 2.35838 A28 2.15461 -0.00345 0.00000 -0.03331 -0.03465 2.11997 A29 2.03941 0.00368 0.00000 0.02936 0.02732 2.06673 A30 2.05763 -0.00178 0.00000 -0.02166 -0.02334 2.03429 D1 0.94689 -0.00116 0.00000 -0.06328 -0.06383 0.88306 D2 -1.78504 -0.00424 0.00000 -0.07768 -0.07831 -1.86335 D3 3.10996 0.00203 0.00000 -0.00545 -0.00519 3.10477 D4 0.37803 -0.00106 0.00000 -0.01984 -0.01967 0.35836 D5 -0.30492 -0.00475 0.00000 -0.11679 -0.11627 -0.42120 D6 -3.03686 -0.00783 0.00000 -0.13118 -0.13075 3.11558 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.92205 0.00443 0.00000 0.05274 0.05325 0.97530 D9 -1.46496 0.00453 0.00000 0.02272 0.02327 -1.44169 D10 1.46496 -0.00453 0.00000 -0.02272 -0.02327 1.44169 D11 -0.75458 -0.00010 0.00000 0.03002 0.02998 -0.72460 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.92205 -0.00443 0.00000 -0.05274 -0.05325 -0.97530 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75458 0.00010 0.00000 -0.03002 -0.02998 0.72460 D16 -0.94689 0.00116 0.00000 0.06329 0.06383 -0.88306 D17 -3.10996 -0.00203 0.00000 0.00545 0.00519 -3.10477 D18 0.30492 0.00475 0.00000 0.11679 0.11627 0.42120 D19 1.78504 0.00424 0.00000 0.07769 0.07831 1.86335 D20 -0.37803 0.00106 0.00000 0.01985 0.01967 -0.35836 D21 3.03686 0.00783 0.00000 0.13118 0.13075 -3.11558 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.92205 -0.00443 0.00000 -0.05273 -0.05325 -0.97530 D24 1.46496 -0.00453 0.00000 -0.02271 -0.02327 1.44169 D25 -1.46496 0.00453 0.00000 0.02271 0.02327 -1.44169 D26 0.75458 0.00010 0.00000 -0.03002 -0.02998 0.72460 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.92205 0.00443 0.00000 0.05273 0.05325 0.97530 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75458 -0.00010 0.00000 0.03002 0.02998 -0.72460 D31 0.94689 -0.00116 0.00000 -0.06329 -0.06383 0.88306 D32 -1.78504 -0.00424 0.00000 -0.07769 -0.07831 -1.86335 D33 -0.30492 -0.00475 0.00000 -0.11679 -0.11627 -0.42120 D34 -3.03686 -0.00783 0.00000 -0.13118 -0.13075 3.11558 D35 3.10996 0.00203 0.00000 -0.00545 -0.00519 3.10477 D36 0.37803 -0.00106 0.00000 -0.01985 -0.01967 0.35836 D37 -0.94689 0.00116 0.00000 0.06328 0.06383 -0.88306 D38 0.30492 0.00475 0.00000 0.11679 0.11627 0.42120 D39 -3.10996 -0.00203 0.00000 0.00545 0.00519 -3.10477 D40 1.78504 0.00424 0.00000 0.07768 0.07831 1.86335 D41 3.03686 0.00783 0.00000 0.13118 0.13075 -3.11558 D42 -0.37803 0.00106 0.00000 0.01984 0.01967 -0.35836 Item Value Threshold Converged? Maximum Force 0.011970 0.000450 NO RMS Force 0.003950 0.000300 NO Maximum Displacement 0.094536 0.001800 NO RMS Displacement 0.040337 0.001200 NO Predicted change in Energy=-1.353645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582254 0.393527 -0.152544 2 6 0 1.117789 -0.773865 0.430078 3 6 0 0.195742 -1.617234 -0.167029 4 6 0 -0.195742 1.617234 0.167029 5 6 0 -1.117789 0.773865 -0.430078 6 6 0 -1.582254 -0.393527 0.152544 7 1 0 2.272567 1.002510 0.402255 8 1 0 1.195020 -0.834859 1.504376 9 1 0 -1.195020 0.834859 -1.504376 10 1 0 -1.567252 -0.533068 1.216684 11 1 0 -2.272567 -1.002510 -0.402255 12 1 0 1.567252 0.533068 -1.216684 13 1 0 -0.131757 -2.484312 0.377135 14 1 0 0.067152 -1.642421 -1.232357 15 1 0 -0.067152 1.642421 1.232357 16 1 0 0.131757 2.484312 -0.377135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384912 0.000000 3 C 2.442496 1.384912 0.000000 4 C 2.181938 2.740787 3.275155 0.000000 5 C 2.740787 2.851868 2.740787 1.384912 0.000000 6 C 3.275155 2.740787 2.181938 2.442496 1.384912 7 H 1.074800 2.118914 3.391216 2.554558 3.498510 8 H 2.098634 1.078796 2.098634 3.120172 3.417484 9 H 3.120172 3.417484 3.120172 2.098634 1.078796 10 H 3.557070 2.808234 2.489623 2.758009 2.149865 11 H 4.107422 3.498510 2.554558 3.391216 2.118914 12 H 1.073356 2.149865 2.758009 2.489623 2.808234 13 H 3.391216 2.118914 1.074800 4.107422 3.498510 14 H 2.758009 2.149865 1.073356 3.557070 2.808234 15 H 2.489623 2.808234 3.557070 1.073356 2.149865 16 H 2.554558 3.498510 4.107422 1.074800 2.118914 6 7 8 9 10 6 C 0.000000 7 H 4.107422 0.000000 8 H 3.120172 2.398271 0.000000 9 H 2.098634 3.960746 4.189611 0.000000 10 H 1.073356 4.214915 2.793562 3.068216 0.000000 11 H 1.074800 5.032453 3.960746 2.398271 1.827241 12 H 3.557070 1.827241 3.068216 2.793562 4.108898 13 H 2.554558 4.235485 2.398271 3.960746 2.563755 14 H 2.489623 3.812017 3.068216 2.793562 3.146386 15 H 2.758009 2.563755 2.793562 3.068216 2.642593 16 H 3.391216 2.717766 3.960746 2.398271 3.812017 11 12 13 14 15 11 H 0.000000 12 H 4.214915 0.000000 13 H 2.717766 3.812017 0.000000 14 H 2.563755 2.642593 1.827241 0.000000 15 H 3.812017 3.146386 4.214915 4.108898 0.000000 16 H 4.235485 2.563755 5.032453 4.214915 1.827241 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 1.090969 -1.221248 2 6 0 -0.624572 1.281873 0.000000 3 6 0 0.000000 1.090969 1.221248 4 6 0 0.000000 -1.090969 -1.221248 5 6 0 0.624572 -1.281873 0.000000 6 6 0 0.000000 -1.090969 1.221248 7 1 0 -0.576168 1.230688 -2.117743 8 1 0 -1.701686 1.221668 0.000000 9 1 0 1.701686 -1.221668 0.000000 10 1 0 -1.066681 -1.156342 1.321297 11 1 0 0.576168 -1.230688 2.117743 12 1 0 1.066681 1.156342 -1.321297 13 1 0 -0.576168 1.230688 2.117743 14 1 0 1.066681 1.156342 1.321297 15 1 0 -1.066681 -1.156342 -1.321297 16 1 0 0.576168 -1.230688 -2.117743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4705662 3.8229666 2.3775403 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 228.7304731242 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002155 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.610707472 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 -0.014826118 0.002420007 0.008305557 2 6 -0.001029261 0.000729667 -0.002768409 3 6 -0.007588749 0.012915857 0.008381170 4 6 0.007588749 -0.012915857 -0.008381170 5 6 0.001029261 -0.000729667 0.002768409 6 6 0.014826118 -0.002420007 -0.008305557 7 1 0.000666898 0.001097856 -0.003199610 8 1 0.007518795 -0.005169929 -0.002030008 9 1 -0.007518795 0.005169929 0.002030008 10 1 -0.004271021 0.003548803 -0.000496197 11 1 -0.000666898 -0.001097856 0.003199610 12 1 0.004271021 -0.003548803 0.000496197 13 1 -0.000767466 -0.000982301 -0.003214596 14 1 0.004831961 -0.002735312 0.000502057 15 1 -0.004831961 0.002735312 -0.000502057 16 1 0.000767466 0.000982301 0.003214596 ------------------------------------------------------------------- Cartesian Forces: Max 0.014826118 RMS 0.005671129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006491293 RMS 0.002183854 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 0.01405 0.01444 0.01556 Eigenvalues --- 0.01622 0.02151 0.02160 0.02164 0.02225 Eigenvalues --- 0.02544 0.02712 0.03202 0.03485 0.05910 Eigenvalues --- 0.06648 0.09056 0.09071 0.09284 0.11329 Eigenvalues --- 0.12161 0.12529 0.13121 0.14004 0.14906 Eigenvalues --- 0.14919 0.17876 0.21382 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34529 0.34597 0.34620 0.35752 0.37350 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.23959 0.23959 0.22288 0.22288 0.22288 D15 D10 D24 D25 D9 1 0.22288 0.22226 0.22226 0.22226 0.22226 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03206 -0.00602 0.00000 0.01444 2 R2 -0.65729 0.65647 0.00000 0.00870 3 R3 0.00177 0.00000 -0.01280 0.01405 4 R4 0.00130 0.00000 0.00000 0.00448 5 R5 -0.03206 0.00602 -0.01101 0.01556 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65729 -0.65647 0.00000 0.02151 8 R8 -0.00177 0.00000 0.00000 0.02160 9 R9 -0.00130 0.00000 0.00000 0.02164 10 R10 -0.03206 0.00602 -0.00195 0.02225 11 R11 -0.00130 0.00000 0.00000 0.02544 12 R12 -0.00177 0.00000 0.00077 0.02712 13 R13 0.03206 -0.00602 0.00000 0.03202 14 R14 0.00000 0.00000 0.00000 0.03485 15 R15 0.00130 0.00000 0.00000 0.05910 16 R16 0.00177 0.00000 -0.01004 0.06648 17 A1 0.07526 -0.07854 0.00279 0.09056 18 A2 0.00389 -0.00751 0.00000 0.09071 19 A3 -0.00793 0.00651 0.00000 0.09284 20 A4 -0.01688 0.01412 0.00000 0.11329 21 A5 0.00390 0.00967 0.00000 0.12161 22 A6 -0.01638 0.01600 0.00000 0.12529 23 A7 0.00000 0.00000 -0.00183 0.13121 24 A8 0.01008 0.00012 0.00000 0.14004 25 A9 -0.01008 -0.00012 0.00000 0.14906 26 A10 -0.07526 0.07854 0.00000 0.14919 27 A11 -0.00389 0.00751 0.00000 0.17876 28 A12 0.00793 -0.00651 -0.00181 0.21382 29 A13 0.01688 -0.01412 -0.00061 0.34436 30 A14 -0.00390 -0.00967 0.00000 0.34437 31 A15 0.01638 -0.01600 0.00000 0.34437 32 A16 -0.07526 0.07854 0.00000 0.34437 33 A17 -0.00390 -0.00967 0.00000 0.34441 34 A18 0.01688 -0.01412 0.00000 0.34441 35 A19 0.00793 -0.00651 0.00000 0.34441 36 A20 -0.00389 0.00751 -0.00164 0.34529 37 A21 0.01638 -0.01600 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00229 0.34620 39 A23 -0.01008 -0.00012 -0.00258 0.35752 40 A24 0.01008 0.00012 0.00000 0.37350 41 A25 0.07526 -0.07854 0.00000 0.39078 42 A26 0.00390 0.00967 0.00000 0.39078 43 A27 -0.01688 0.01412 0.000001000.00000 44 A28 -0.00793 0.00651 0.000001000.00000 45 A29 0.00389 -0.00751 0.000001000.00000 46 A30 -0.01638 0.01600 0.000001000.00000 47 D1 0.06641 -0.06351 0.000001000.00000 48 D2 0.06848 -0.06348 0.000001000.00000 49 D3 0.05586 -0.05522 0.000001000.00000 50 D4 0.05794 -0.05520 0.000001000.00000 51 D5 -0.00812 -0.00741 0.000001000.00000 52 D6 -0.00604 -0.00739 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03783 -0.02691 0.000001000.00000 55 D9 0.08494 -0.09193 0.000001000.00000 56 D10 -0.08494 0.09193 0.000001000.00000 57 D11 -0.04710 0.06503 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03783 0.02691 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04710 -0.06503 0.000001000.00000 62 D16 0.06641 -0.06351 0.000001000.00000 63 D17 0.05586 -0.05522 0.000001000.00000 64 D18 -0.00812 -0.00741 0.000001000.00000 65 D19 0.06848 -0.06348 0.000001000.00000 66 D20 0.05794 -0.05520 0.000001000.00000 67 D21 -0.00604 -0.00739 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03783 -0.02691 0.000001000.00000 70 D24 0.08494 -0.09193 0.000001000.00000 71 D25 -0.08494 0.09193 0.000001000.00000 72 D26 -0.04710 0.06503 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03783 0.02691 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04710 -0.06503 0.000001000.00000 77 D31 -0.06641 0.06351 0.000001000.00000 78 D32 -0.06848 0.06348 0.000001000.00000 79 D33 0.00812 0.00741 0.000001000.00000 80 D34 0.00604 0.00739 0.000001000.00000 81 D35 -0.05586 0.05522 0.000001000.00000 82 D36 -0.05794 0.05520 0.000001000.00000 83 D37 -0.06641 0.06351 0.000001000.00000 84 D38 0.00812 0.00741 0.000001000.00000 85 D39 -0.05586 0.05522 0.000001000.00000 86 D40 -0.06848 0.06348 0.000001000.00000 87 D41 0.00604 0.00739 0.000001000.00000 88 D42 -0.05794 0.05520 0.000001000.00000 RFO step: Lambda0=1.444270929D-02 Lambda=-1.21792014D-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)= 0.04432909 RMS(Int)= 0.00222986 Iteration 2 RMS(Cart)= 0.00291062 RMS(Int)= 0.00077199 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00077197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077197 ClnCor: largest displacement from symmetrization is 6.82D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61710 -0.00113 0.00000 0.00283 0.00284 2.61994 R2 6.18915 -0.00649 0.00000 -0.17078 -0.17095 6.01819 R3 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03110 R4 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R5 2.61710 -0.00113 0.00000 0.00282 0.00284 2.61994 R6 2.03863 -0.00119 0.00000 -0.00264 -0.00264 2.03599 R7 6.18915 -0.00649 0.00000 -0.16951 -0.17095 6.01819 R8 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03110 R9 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R10 2.61710 -0.00113 0.00000 0.00282 0.00284 2.61994 R11 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R12 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03110 R13 2.61710 -0.00113 0.00000 0.00283 0.00284 2.61994 R14 2.03863 -0.00119 0.00000 -0.00264 -0.00264 2.03599 R15 2.02835 -0.00101 0.00000 0.00152 0.00152 2.02987 R16 2.03108 -0.00060 0.00000 0.00003 0.00003 2.03110 A1 0.96939 0.00136 0.00000 0.02786 0.02750 0.99689 A2 2.06673 0.00157 0.00000 0.01503 0.01250 2.07924 A3 2.11997 -0.00182 0.00000 -0.02702 -0.02828 2.09169 A4 2.35838 0.00278 0.00000 0.06509 0.06462 2.42300 A5 1.68111 -0.00084 0.00000 -0.00496 -0.00471 1.67640 A6 2.03429 -0.00116 0.00000 -0.02559 -0.02731 2.00698 A7 2.15943 -0.00208 0.00000 -0.03232 -0.03212 2.12731 A8 2.02928 0.00120 0.00000 0.01668 0.01660 2.04588 A9 2.02928 0.00120 0.00000 0.01668 0.01660 2.04588 A10 0.96939 0.00136 0.00000 0.02770 0.02750 0.99689 A11 2.06673 0.00157 0.00000 0.01502 0.01250 2.07924 A12 2.11997 -0.00182 0.00000 -0.02700 -0.02828 2.09169 A13 2.35838 0.00278 0.00000 0.06512 0.06462 2.42300 A14 1.68111 -0.00084 0.00000 -0.00494 -0.00471 1.67640 A15 2.03429 -0.00116 0.00000 -0.02556 -0.02731 2.00698 A16 0.96939 0.00136 0.00000 0.02770 0.02750 0.99689 A17 1.68111 -0.00084 0.00000 -0.00494 -0.00471 1.67640 A18 2.35838 0.00278 0.00000 0.06512 0.06462 2.42300 A19 2.11997 -0.00182 0.00000 -0.02700 -0.02828 2.09169 A20 2.06673 0.00157 0.00000 0.01502 0.01250 2.07924 A21 2.03429 -0.00116 0.00000 -0.02556 -0.02731 2.00698 A22 2.15943 -0.00208 0.00000 -0.03232 -0.03212 2.12731 A23 2.02928 0.00120 0.00000 0.01668 0.01660 2.04588 A24 2.02928 0.00120 0.00000 0.01668 0.01660 2.04588 A25 0.96939 0.00136 0.00000 0.02786 0.02750 0.99689 A26 1.68111 -0.00084 0.00000 -0.00496 -0.00471 1.67640 A27 2.35838 0.00278 0.00000 0.06509 0.06462 2.42300 A28 2.11997 -0.00182 0.00000 -0.02702 -0.02828 2.09169 A29 2.06673 0.00157 0.00000 0.01503 0.01250 2.07924 A30 2.03429 -0.00116 0.00000 -0.02559 -0.02731 2.00698 D1 0.88306 -0.00200 0.00000 -0.09050 -0.09110 0.79196 D2 -1.86335 -0.00328 0.00000 -0.09809 -0.09860 -1.96195 D3 3.10477 0.00090 0.00000 -0.01327 -0.01339 3.09138 D4 0.35836 -0.00037 0.00000 -0.02087 -0.02089 0.33747 D5 -0.42120 -0.00349 0.00000 -0.12985 -0.12945 -0.55064 D6 3.11558 -0.00477 0.00000 -0.13745 -0.13695 2.97863 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.97530 0.00211 0.00000 0.03945 0.03997 1.01527 D9 -1.44169 0.00209 0.00000 0.01209 0.01272 -1.42897 D10 1.44169 -0.00209 0.00000 -0.01209 -0.01272 1.42897 D11 -0.72460 0.00001 0.00000 0.02736 0.02725 -0.69735 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.97530 -0.00211 0.00000 -0.03945 -0.03997 -1.01527 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72460 -0.00001 0.00000 -0.02736 -0.02725 0.69735 D16 -0.88306 0.00200 0.00000 0.09062 0.09110 -0.79196 D17 -3.10477 -0.00090 0.00000 0.01338 0.01339 -3.09138 D18 0.42120 0.00349 0.00000 0.12987 0.12945 0.55064 D19 1.86335 0.00328 0.00000 0.09822 0.09860 1.96195 D20 -0.35836 0.00037 0.00000 0.02098 0.02089 -0.33747 D21 -3.11558 0.00477 0.00000 0.13746 0.13695 -2.97863 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.97530 -0.00211 0.00000 -0.03940 -0.03997 -1.01527 D24 1.44169 -0.00209 0.00000 -0.01191 -0.01272 1.42897 D25 -1.44169 0.00209 0.00000 0.01191 0.01272 -1.42897 D26 0.72460 -0.00001 0.00000 -0.02749 -0.02725 0.69735 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.97530 0.00211 0.00000 0.03940 0.03997 1.01527 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72460 0.00001 0.00000 0.02749 0.02725 -0.69735 D31 0.88306 -0.00200 0.00000 -0.09062 -0.09110 0.79196 D32 -1.86335 -0.00328 0.00000 -0.09822 -0.09860 -1.96195 D33 -0.42120 -0.00349 0.00000 -0.12987 -0.12945 -0.55064 D34 3.11558 -0.00477 0.00000 -0.13746 -0.13695 2.97863 D35 3.10477 0.00090 0.00000 -0.01338 -0.01339 3.09138 D36 0.35836 -0.00037 0.00000 -0.02098 -0.02089 0.33747 D37 -0.88306 0.00200 0.00000 0.09050 0.09110 -0.79196 D38 0.42120 0.00349 0.00000 0.12985 0.12945 0.55064 D39 -3.10477 -0.00090 0.00000 0.01327 0.01339 -3.09138 D40 1.86335 0.00328 0.00000 0.09809 0.09860 1.96195 D41 -3.11558 0.00477 0.00000 0.13745 0.13695 -2.97863 D42 -0.35836 0.00037 0.00000 0.02087 0.02089 -0.33747 Item Value Threshold Converged? Maximum Force 0.006491 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 0.148163 0.001800 NO RMS Displacement 0.044478 0.001200 NO Predicted change in Energy=-7.893642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532258 0.416430 -0.119725 2 6 0 1.118811 -0.774762 0.456703 3 6 0 0.156340 -1.578967 -0.134100 4 6 0 -0.156340 1.578967 0.134100 5 6 0 -1.118811 0.774762 -0.456703 6 6 0 -1.532258 -0.416430 0.119725 7 1 0 2.247264 1.028435 0.399352 8 1 0 1.273424 -0.889012 1.516811 9 1 0 -1.273424 0.889012 -1.516811 10 1 0 -1.538493 -0.519026 1.188958 11 1 0 -2.247264 -1.028435 -0.399352 12 1 0 1.538493 0.519026 -1.188958 13 1 0 -0.164964 -2.469850 0.374150 14 1 0 0.069866 -1.610821 -1.204301 15 1 0 -0.069866 1.610821 1.204301 16 1 0 0.164964 2.469850 -0.374150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386415 0.000000 3 C 2.423833 1.386415 0.000000 4 C 2.065741 2.696317 3.184690 0.000000 5 C 2.696317 2.870939 2.696317 1.386415 0.000000 6 C 3.184690 2.696317 2.065741 2.423833 1.386415 7 H 1.074814 2.127960 3.384536 2.480072 3.482477 8 H 2.109366 1.077398 2.109366 3.169706 3.519331 9 H 3.169706 3.519331 3.169706 2.109366 1.077398 10 H 3.466589 2.768187 2.397169 2.724820 2.134998 11 H 4.055936 3.482477 2.480072 3.384536 2.127960 12 H 1.074161 2.134998 2.724820 2.397169 2.768187 13 H 3.384536 2.127960 1.074814 4.055936 3.482477 14 H 2.724820 2.134998 1.074161 3.466589 2.768187 15 H 2.397169 2.768187 3.466589 1.074161 2.134998 16 H 2.480072 3.482477 4.055936 1.074814 2.127960 6 7 8 9 10 6 C 0.000000 7 H 4.055936 0.000000 8 H 3.169706 2.423568 0.000000 9 H 2.109366 4.010782 4.341736 0.000000 10 H 1.074161 4.165341 2.855040 3.061702 0.000000 11 H 1.074814 5.006938 4.010782 2.423568 1.812342 12 H 3.466589 1.812342 3.061702 2.855040 4.024906 13 H 2.480072 4.249409 2.423568 4.010782 2.521152 14 H 2.397169 3.778683 3.061702 2.855040 3.083265 15 H 2.724820 2.521152 2.855040 3.061702 2.587150 16 H 3.384536 2.648010 4.010782 2.423568 3.778683 11 12 13 14 15 11 H 0.000000 12 H 4.165341 0.000000 13 H 2.648010 3.778683 0.000000 14 H 2.521152 2.587150 1.812342 0.000000 15 H 3.778683 3.083265 4.165341 4.024906 0.000000 16 H 4.249409 2.521152 5.006938 4.165341 1.812342 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 1.032870 -1.211917 2 6 0 -0.620470 1.294446 0.000000 3 6 0 0.000000 1.032870 1.211917 4 6 0 0.000000 -1.032870 -1.211917 5 6 0 0.620470 -1.294446 0.000000 6 6 0 0.000000 -1.032870 1.211917 7 1 0 -0.539420 1.209138 -2.124704 8 1 0 -1.696173 1.354868 0.000000 9 1 0 1.696173 -1.354868 0.000000 10 1 0 -1.068155 -1.111610 1.293575 11 1 0 0.539420 -1.209138 2.124704 12 1 0 1.068155 1.111610 -1.293575 13 1 0 -0.539420 1.209138 2.124704 14 1 0 1.068155 1.111610 1.293575 15 1 0 -1.068155 -1.111610 -1.293575 16 1 0 0.539420 -1.209138 -2.124704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520242 3.9853883 2.4453044 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 231.0385467722 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006142 Ang= 0.70 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.617918335 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 -0.006302118 0.001273536 -0.000578680 2 6 -0.000769624 0.000516648 0.001949409 3 6 -0.003426934 0.005443213 -0.000548641 4 6 0.003426934 -0.005443213 0.000548641 5 6 0.000769624 -0.000516648 -0.001949409 6 6 0.006302118 -0.001273536 0.000578680 7 1 0.000727626 0.000187102 -0.000983534 8 1 0.003212140 -0.002206306 -0.001195405 9 1 -0.003212140 0.002206306 0.001195405 10 1 -0.003276165 0.002147279 -0.000440564 11 1 -0.000727626 -0.000187102 0.000983534 12 1 0.003276165 -0.002147279 0.000440564 13 1 0.000090434 -0.000736973 -0.000990191 14 1 0.003168718 -0.002303103 0.000439441 15 1 -0.003168718 0.002303103 -0.000439441 16 1 -0.000090434 0.000736973 0.000990191 ------------------------------------------------------------------- Cartesian Forces: Max 0.006302118 RMS 0.002404517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003451046 RMS 0.001261512 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00454 0.00821 0.01087 0.01416 0.01626 Eigenvalues --- 0.01826 0.02084 0.02103 0.02167 0.02559 Eigenvalues --- 0.02589 0.03154 0.03333 0.03461 0.05937 Eigenvalues --- 0.06137 0.08457 0.08828 0.08883 0.11113 Eigenvalues --- 0.11981 0.12632 0.13004 0.14863 0.14884 Eigenvalues --- 0.14956 0.18072 0.21270 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34531 0.34597 0.34621 0.35927 0.37358 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.24717 0.24717 0.22493 0.22493 0.22493 D26 D10 D24 D9 D25 1 0.22493 0.22337 0.22337 0.22337 0.22337 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9865 Tangent TS vect // Eig F Eigenval 1 R1 0.03031 -0.00654 0.00000 0.01416 2 R2 -0.65794 0.64669 0.00000 0.00821 3 R3 0.00178 0.00000 -0.00781 0.01087 4 R4 0.00131 0.00000 0.00000 0.00454 5 R5 -0.03031 0.00654 0.00000 0.01626 6 R6 0.00000 0.00000 -0.00230 0.01826 7 R7 0.65794 -0.64669 0.00000 0.02084 8 R8 -0.00178 0.00000 0.00000 0.02103 9 R9 -0.00131 0.00000 0.00000 0.02167 10 R10 -0.03031 0.00654 0.00000 0.02559 11 R11 -0.00131 0.00000 0.00171 0.02589 12 R12 -0.00178 0.00000 -0.00047 0.03154 13 R13 0.03031 -0.00654 0.00000 0.03333 14 R14 0.00000 0.00000 0.00000 0.03461 15 R15 0.00131 0.00000 0.00000 0.05937 16 R16 0.00178 0.00000 0.00611 0.06137 17 A1 0.07432 -0.07652 0.00000 0.08457 18 A2 0.00080 -0.01324 0.00000 0.08828 19 A3 -0.01131 0.00270 -0.00108 0.08883 20 A4 -0.01504 0.01817 0.00000 0.11113 21 A5 0.00484 0.01499 0.00000 0.11981 22 A6 -0.01674 0.01898 0.00000 0.12632 23 A7 0.00000 0.00000 0.00264 0.13004 24 A8 0.01117 0.00017 0.00000 0.14863 25 A9 -0.01117 -0.00017 0.00000 0.14884 26 A10 -0.07432 0.07652 0.00000 0.14956 27 A11 -0.00080 0.01324 0.00000 0.18072 28 A12 0.01131 -0.00270 -0.00467 0.21270 29 A13 0.01504 -0.01817 0.00000 0.34437 30 A14 -0.00484 -0.01499 0.00000 0.34437 31 A15 0.01674 -0.01898 0.00000 0.34437 32 A16 -0.07432 0.07652 0.00049 0.34438 33 A17 -0.00484 -0.01499 0.00000 0.34441 34 A18 0.01504 -0.01817 0.00000 0.34441 35 A19 0.01131 -0.00270 0.00000 0.34441 36 A20 -0.00080 0.01324 -0.00103 0.34531 37 A21 0.01674 -0.01898 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00114 0.34621 39 A23 -0.01117 -0.00017 0.00083 0.35927 40 A24 0.01117 0.00017 0.00000 0.37358 41 A25 0.07432 -0.07652 0.00000 0.39078 42 A26 0.00484 0.01499 0.00000 0.39078 43 A27 -0.01504 0.01817 0.000001000.00000 44 A28 -0.01131 0.00270 0.000001000.00000 45 A29 0.00080 -0.01324 0.000001000.00000 46 A30 -0.01674 0.01898 0.000001000.00000 47 D1 0.06208 -0.05875 0.000001000.00000 48 D2 0.06443 -0.05872 0.000001000.00000 49 D3 0.05634 -0.04502 0.000001000.00000 50 D4 0.05868 -0.04499 0.000001000.00000 51 D5 -0.00864 -0.02105 0.000001000.00000 52 D6 -0.00630 -0.02102 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03774 -0.01404 0.000001000.00000 55 D9 0.08762 -0.11135 0.000001000.00000 56 D10 -0.08762 0.11135 0.000001000.00000 57 D11 -0.04988 0.09730 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03774 0.01404 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04988 -0.09730 0.000001000.00000 62 D16 0.06208 -0.05875 0.000001000.00000 63 D17 0.05634 -0.04502 0.000001000.00000 64 D18 -0.00864 -0.02105 0.000001000.00000 65 D19 0.06443 -0.05872 0.000001000.00000 66 D20 0.05868 -0.04499 0.000001000.00000 67 D21 -0.00630 -0.02102 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03774 -0.01404 0.000001000.00000 70 D24 0.08762 -0.11135 0.000001000.00000 71 D25 -0.08762 0.11135 0.000001000.00000 72 D26 -0.04988 0.09730 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03774 0.01404 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04988 -0.09730 0.000001000.00000 77 D31 -0.06208 0.05875 0.000001000.00000 78 D32 -0.06443 0.05872 0.000001000.00000 79 D33 0.00864 0.02105 0.000001000.00000 80 D34 0.00630 0.02102 0.000001000.00000 81 D35 -0.05634 0.04502 0.000001000.00000 82 D36 -0.05868 0.04499 0.000001000.00000 83 D37 -0.06208 0.05875 0.000001000.00000 84 D38 0.00864 0.02105 0.000001000.00000 85 D39 -0.05634 0.04502 0.000001000.00000 86 D40 -0.06443 0.05872 0.000001000.00000 87 D41 0.00630 0.02102 0.000001000.00000 88 D42 -0.05868 0.04499 0.000001000.00000 RFO step: Lambda0=1.415828388D-02 Lambda=-4.92884736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07023110 RMS(Int)= 0.00314497 Iteration 2 RMS(Cart)= 0.00284906 RMS(Int)= 0.00145503 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00145503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145503 ClnCor: largest displacement from symmetrization is 1.93D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61994 0.00012 0.00000 0.00221 0.00213 2.62208 R2 6.01819 -0.00103 0.00000 0.01779 0.01786 6.03606 R3 2.03110 0.00012 0.00000 0.00158 0.00158 2.03268 R4 2.02987 -0.00062 0.00000 0.00018 0.00018 2.03005 R5 2.61994 0.00012 0.00000 0.00221 0.00213 2.62208 R6 2.03599 -0.00048 0.00000 -0.00176 -0.00176 2.03422 R7 6.01819 -0.00103 0.00000 0.01775 0.01786 6.03606 R8 2.03110 0.00012 0.00000 0.00158 0.00158 2.03268 R9 2.02987 -0.00062 0.00000 0.00018 0.00018 2.03005 R10 2.61994 0.00012 0.00000 0.00221 0.00213 2.62208 R11 2.02987 -0.00062 0.00000 0.00018 0.00018 2.03005 R12 2.03110 0.00012 0.00000 0.00158 0.00158 2.03268 R13 2.61994 0.00012 0.00000 0.00221 0.00213 2.62208 R14 2.03599 -0.00048 0.00000 -0.00176 -0.00176 2.03422 R15 2.02987 -0.00062 0.00000 0.00018 0.00018 2.03005 R16 2.03110 0.00012 0.00000 0.00158 0.00158 2.03268 A1 0.99689 0.00119 0.00000 0.02507 0.02601 1.02290 A2 2.07924 0.00006 0.00000 0.00159 -0.00080 2.07844 A3 2.09169 -0.00076 0.00000 -0.04650 -0.04971 2.04198 A4 2.42300 0.00014 0.00000 0.03838 0.03758 2.46058 A5 1.67640 0.00088 0.00000 0.03392 0.03464 1.71104 A6 2.00698 -0.00061 0.00000 -0.02153 -0.02596 1.98102 A7 2.12731 -0.00345 0.00000 -0.04020 -0.04084 2.08648 A8 2.04588 0.00191 0.00000 0.03083 0.03039 2.07627 A9 2.04588 0.00191 0.00000 0.03083 0.03039 2.07627 A10 0.99689 0.00119 0.00000 0.02508 0.02601 1.02290 A11 2.07924 0.00006 0.00000 0.00159 -0.00080 2.07844 A12 2.09169 -0.00076 0.00000 -0.04650 -0.04971 2.04198 A13 2.42300 0.00014 0.00000 0.03837 0.03758 2.46058 A14 1.67640 0.00088 0.00000 0.03392 0.03464 1.71104 A15 2.00698 -0.00061 0.00000 -0.02154 -0.02596 1.98102 A16 0.99689 0.00119 0.00000 0.02508 0.02601 1.02290 A17 1.67640 0.00088 0.00000 0.03392 0.03464 1.71104 A18 2.42300 0.00014 0.00000 0.03837 0.03758 2.46058 A19 2.09169 -0.00076 0.00000 -0.04650 -0.04971 2.04198 A20 2.07924 0.00006 0.00000 0.00159 -0.00080 2.07844 A21 2.00698 -0.00061 0.00000 -0.02154 -0.02596 1.98102 A22 2.12731 -0.00345 0.00000 -0.04020 -0.04084 2.08648 A23 2.04588 0.00191 0.00000 0.03083 0.03039 2.07627 A24 2.04588 0.00191 0.00000 0.03083 0.03039 2.07627 A25 0.99689 0.00119 0.00000 0.02507 0.02601 1.02290 A26 1.67640 0.00088 0.00000 0.03392 0.03464 1.71104 A27 2.42300 0.00014 0.00000 0.03838 0.03758 2.46058 A28 2.09169 -0.00076 0.00000 -0.04650 -0.04971 2.04198 A29 2.07924 0.00006 0.00000 0.00159 -0.00080 2.07844 A30 2.00698 -0.00061 0.00000 -0.02153 -0.02596 1.98102 D1 0.79196 0.00119 0.00000 0.00485 0.00411 0.79607 D2 -1.96195 -0.00034 0.00000 -0.06480 -0.06556 -2.02750 D3 3.09138 0.00154 0.00000 0.05468 0.05378 -3.13803 D4 0.33747 0.00000 0.00000 -0.01496 -0.01589 0.32158 D5 -0.55064 -0.00153 0.00000 -0.09828 -0.09665 -0.64729 D6 2.97863 -0.00307 0.00000 -0.16793 -0.16631 2.81232 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.01527 0.00187 0.00000 0.08735 0.08774 1.10301 D9 -1.42897 0.00130 0.00000 0.01038 0.01025 -1.41872 D10 1.42897 -0.00130 0.00000 -0.01038 -0.01025 1.41872 D11 -0.69735 0.00057 0.00000 0.07697 0.07749 -0.61986 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.01527 -0.00187 0.00000 -0.08735 -0.08774 -1.10301 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.69735 -0.00057 0.00000 -0.07697 -0.07749 0.61986 D16 -0.79196 -0.00119 0.00000 -0.00485 -0.00411 -0.79607 D17 -3.09138 -0.00154 0.00000 -0.05469 -0.05378 3.13803 D18 0.55064 0.00153 0.00000 0.09828 0.09665 0.64729 D19 1.96195 0.00034 0.00000 0.06480 0.06556 2.02750 D20 -0.33747 0.00000 0.00000 0.01496 0.01589 -0.32158 D21 -2.97863 0.00307 0.00000 0.16793 0.16631 -2.81232 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01527 -0.00187 0.00000 -0.08735 -0.08774 -1.10301 D24 1.42897 -0.00130 0.00000 -0.01039 -0.01025 1.41872 D25 -1.42897 0.00130 0.00000 0.01039 0.01025 -1.41872 D26 0.69735 -0.00057 0.00000 -0.07697 -0.07749 0.61986 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.01527 0.00187 0.00000 0.08735 0.08774 1.10301 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.69735 0.00057 0.00000 0.07697 0.07749 -0.61986 D31 0.79196 0.00119 0.00000 0.00485 0.00411 0.79607 D32 -1.96195 -0.00034 0.00000 -0.06480 -0.06556 -2.02750 D33 -0.55064 -0.00153 0.00000 -0.09828 -0.09665 -0.64729 D34 2.97863 -0.00307 0.00000 -0.16793 -0.16631 2.81232 D35 3.09138 0.00154 0.00000 0.05469 0.05378 -3.13803 D36 0.33747 0.00000 0.00000 -0.01496 -0.01589 0.32158 D37 -0.79196 -0.00119 0.00000 -0.00485 -0.00411 -0.79607 D38 0.55064 0.00153 0.00000 0.09828 0.09665 0.64729 D39 -3.09138 -0.00154 0.00000 -0.05468 -0.05378 3.13803 D40 1.96195 0.00034 0.00000 0.06480 0.06556 2.02750 D41 -2.97863 0.00307 0.00000 0.16793 0.16631 -2.81232 D42 -0.33747 0.00000 0.00000 0.01496 0.01589 -0.32158 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.259589 0.001800 NO RMS Displacement 0.070630 0.001200 NO Predicted change in Energy=-3.014626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542873 0.393322 -0.124408 2 6 0 1.145566 -0.793342 0.474968 3 6 0 0.181743 -1.580629 -0.138629 4 6 0 -0.181743 1.580629 0.138629 5 6 0 -1.145566 0.793342 -0.474968 6 6 0 -1.542873 -0.393322 0.124408 7 1 0 2.292977 0.996258 0.356045 8 1 0 1.354426 -0.944890 1.520045 9 1 0 -1.354426 0.944890 -1.520045 10 1 0 -1.610312 -0.399424 1.196530 11 1 0 -2.292977 -0.996258 -0.356045 12 1 0 1.610312 0.399424 -1.196530 13 1 0 -0.118346 -2.500715 0.330852 14 1 0 0.207234 -1.635360 -1.211189 15 1 0 -0.207234 1.635360 1.211189 16 1 0 0.118346 2.500715 -0.330852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387543 0.000000 3 C 2.397783 1.387543 0.000000 4 C 2.110257 2.740549 3.194143 0.000000 5 C 2.740549 2.944354 2.740549 1.387543 0.000000 6 C 3.194143 2.740549 2.110257 2.397783 1.387543 7 H 1.075650 2.129170 3.367842 2.552058 3.543350 8 H 2.128508 1.076464 2.128508 3.262878 3.640258 9 H 3.262878 3.640258 3.262878 2.128508 1.076464 10 H 3.509402 2.875880 2.527717 2.660935 2.105371 11 H 4.086360 3.543350 2.552058 3.367842 2.129170 12 H 1.074259 2.105371 2.660935 2.527717 2.875880 13 H 3.367842 2.129170 1.075650 4.086360 3.543350 14 H 2.660935 2.105371 1.074259 3.509402 2.875880 15 H 2.527717 2.875880 3.509402 1.074259 2.105371 16 H 2.552058 3.543350 4.086360 1.075650 2.129170 6 7 8 9 10 6 C 0.000000 7 H 4.086360 0.000000 8 H 3.262878 2.450271 0.000000 9 H 2.128508 4.101939 4.489019 0.000000 10 H 1.074259 4.229658 3.031809 3.041782 0.000000 11 H 1.075650 5.050561 4.101939 2.450271 1.797980 12 H 3.509402 1.797980 3.041782 3.031809 4.091126 13 H 2.552058 4.247815 2.450271 4.101939 2.718599 14 H 2.527717 3.705666 3.041782 3.031809 3.260081 15 H 2.660935 2.718599 3.031809 3.041782 2.471677 16 H 3.367842 2.732076 4.101939 2.450271 3.705666 11 12 13 14 15 11 H 0.000000 12 H 4.229658 0.000000 13 H 2.732076 3.705666 0.000000 14 H 2.718599 2.471677 1.797980 0.000000 15 H 3.705666 3.260081 4.229658 4.091126 0.000000 16 H 4.247815 2.718599 5.050561 4.229658 1.797980 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 1.055129 -1.198891 2 6 0 -0.644964 1.323377 0.000000 3 6 0 0.000000 1.055129 1.198891 4 6 0 0.000000 -1.055129 -1.198891 5 6 0 0.644964 -1.323377 0.000000 6 6 0 0.000000 -1.055129 1.198891 7 1 0 -0.505581 1.269034 -2.123907 8 1 0 -1.714065 1.449070 0.000000 9 1 0 1.714065 -1.449070 0.000000 10 1 0 -1.057508 -1.240446 1.235839 11 1 0 0.505581 -1.269034 2.123907 12 1 0 1.057508 1.240446 -1.235839 13 1 0 -0.505581 1.269034 2.123907 14 1 0 1.057508 1.240446 1.235839 15 1 0 -1.057508 -1.240446 -1.235839 16 1 0 0.505581 -1.269034 -2.123907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200581 3.7759374 2.3937668 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 229.2451261531 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001266 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.614527427 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 0.002275795 -0.000386333 0.004090753 2 6 -0.004828091 0.003313811 0.002134738 3 6 0.001142630 -0.002029683 0.004078914 4 6 -0.001142630 0.002029683 -0.004078914 5 6 0.004828091 -0.003313811 -0.002134738 6 6 -0.002275795 0.000386333 -0.004090753 7 1 -0.001825210 0.001847331 0.001076572 8 1 -0.001769861 0.001222122 -0.000238917 9 1 0.001769861 -0.001222122 0.000238917 10 1 0.005946934 -0.006150903 0.000959510 11 1 0.001825210 -0.001847331 -0.001076572 12 1 -0.005946934 0.006150903 -0.000959510 13 1 -0.002382745 0.001038777 0.001070747 14 1 -0.007856700 0.003381303 -0.000979463 15 1 0.007856700 -0.003381303 0.000979463 16 1 0.002382745 -0.001038777 -0.001070747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007856700 RMS 0.003238468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012656885 RMS 0.004794074 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 --- -0.00230 0.00448 0.00839 0.01403 0.01595 Eigenvalues --- 0.01857 0.01978 0.01993 0.02224 0.02485 Eigenvalues --- 0.02773 0.03533 0.03686 0.05057 0.06002 Eigenvalues --- 0.08176 0.08661 0.08710 0.08890 0.10852 Eigenvalues --- 0.11691 0.12378 0.13142 0.15120 0.15120 Eigenvalues --- 0.15182 0.17964 0.24934 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34535 0.34597 0.34624 0.36679 0.37310 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D6 1 0.31878 0.31878 -0.24373 -0.24373 0.24373 D34 D2 D19 D32 D40 1 0.24373 0.20528 -0.20528 0.20528 -0.20528 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9584 Tangent TS vect // Eig F Eigenval 1 R1 0.02919 -0.00622 0.00000 0.01403 2 R2 -0.65541 0.61860 0.00000 0.00448 3 R3 0.00177 0.00000 0.00000 0.00839 4 R4 0.00130 0.00000 -0.00588 -0.00230 5 R5 -0.02919 0.00622 0.00000 0.01595 6 R6 0.00000 0.00000 0.00112 0.01857 7 R7 0.65541 -0.61860 0.00000 0.01978 8 R8 -0.00177 0.00000 0.00000 0.01993 9 R9 -0.00130 0.00000 0.00000 0.02224 10 R10 -0.02919 0.00622 0.00100 0.02485 11 R11 -0.00130 0.00000 0.00000 0.02773 12 R12 -0.00177 0.00000 0.00000 0.03533 13 R13 0.02919 -0.00622 0.00000 0.03686 14 R14 0.00000 0.00000 -0.00767 0.05057 15 R15 0.00130 0.00000 0.00000 0.06002 16 R16 0.00177 0.00000 0.00000 0.08176 17 A1 0.07561 -0.07468 0.00000 0.08661 18 A2 -0.00283 -0.02361 -0.01861 0.08710 19 A3 -0.01688 -0.00417 0.00332 0.08890 20 A4 -0.01691 0.02228 0.00000 0.10852 21 A5 0.01067 0.01984 0.00000 0.11691 22 A6 -0.01719 0.01994 0.00000 0.12378 23 A7 0.00000 0.00000 -0.00878 0.13142 24 A8 0.00846 0.00018 0.00000 0.15120 25 A9 -0.00846 -0.00018 0.00000 0.15120 26 A10 -0.07561 0.07468 0.00000 0.15182 27 A11 0.00283 0.02361 0.00000 0.17964 28 A12 0.01688 0.00417 0.03428 0.24934 29 A13 0.01691 -0.02228 0.00000 0.34437 30 A14 -0.01067 -0.01984 0.00000 0.34437 31 A15 0.01719 -0.01994 0.00000 0.34437 32 A16 -0.07561 0.07468 -0.00029 0.34439 33 A17 -0.01067 -0.01984 0.00000 0.34441 34 A18 0.01691 -0.02228 0.00000 0.34441 35 A19 0.01688 0.00417 0.00000 0.34441 36 A20 0.00283 0.02361 0.00057 0.34535 37 A21 0.01719 -0.01994 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00127 0.34624 39 A23 -0.00846 -0.00018 0.01776 0.36679 40 A24 0.00846 0.00018 0.00000 0.37310 41 A25 0.07561 -0.07468 0.00000 0.39078 42 A26 0.01067 0.01984 0.00000 0.39078 43 A27 -0.01691 0.02228 0.000001000.00000 44 A28 -0.01688 -0.00417 0.000001000.00000 45 A29 -0.00283 -0.02361 0.000001000.00000 46 A30 -0.01719 0.01994 0.000001000.00000 47 D1 0.06379 -0.05814 0.000001000.00000 48 D2 0.06533 -0.05811 0.000001000.00000 49 D3 0.05820 -0.03786 0.000001000.00000 50 D4 0.05974 -0.03782 0.000001000.00000 51 D5 -0.00645 -0.04283 0.000001000.00000 52 D6 -0.00491 -0.04279 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03782 0.00587 0.000001000.00000 55 D9 0.08992 -0.13463 0.000001000.00000 56 D10 -0.08992 0.13463 0.000001000.00000 57 D11 -0.05210 0.14051 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03782 -0.00587 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05210 -0.14051 0.000001000.00000 62 D16 0.06379 -0.05814 0.000001000.00000 63 D17 0.05820 -0.03786 0.000001000.00000 64 D18 -0.00645 -0.04283 0.000001000.00000 65 D19 0.06533 -0.05811 0.000001000.00000 66 D20 0.05974 -0.03782 0.000001000.00000 67 D21 -0.00491 -0.04279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03782 0.00587 0.000001000.00000 70 D24 0.08992 -0.13463 0.000001000.00000 71 D25 -0.08992 0.13463 0.000001000.00000 72 D26 -0.05210 0.14051 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03782 -0.00587 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05210 -0.14051 0.000001000.00000 77 D31 -0.06379 0.05814 0.000001000.00000 78 D32 -0.06533 0.05811 0.000001000.00000 79 D33 0.00645 0.04283 0.000001000.00000 80 D34 0.00491 0.04279 0.000001000.00000 81 D35 -0.05820 0.03786 0.000001000.00000 82 D36 -0.05974 0.03782 0.000001000.00000 83 D37 -0.06379 0.05814 0.000001000.00000 84 D38 0.00645 0.04283 0.000001000.00000 85 D39 -0.05820 0.03786 0.000001000.00000 86 D40 -0.06533 0.05811 0.000001000.00000 87 D41 0.00491 0.04279 0.000001000.00000 88 D42 -0.05974 0.03782 0.000001000.00000 RFO step: Lambda0=1.403490559D-02 Lambda=-1.34698205D-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)= 0.06329302 RMS(Int)= 0.00215873 Iteration 2 RMS(Cart)= 0.00192235 RMS(Int)= 0.00083904 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00083904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083904 ClnCor: largest displacement from symmetrization is 3.48D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62208 0.00654 0.00000 0.01707 0.01559 2.63767 R2 6.03606 -0.01266 0.00000 -0.19656 -0.19522 5.84083 R3 2.03268 0.00024 0.00000 0.00216 0.00216 2.03484 R4 2.03005 0.00062 0.00000 0.00287 0.00287 2.03293 R5 2.62208 0.00654 0.00000 0.01707 0.01559 2.63767 R6 2.03422 -0.00075 0.00000 -0.00187 -0.00187 2.03235 R7 6.03606 -0.01266 0.00000 -0.19655 -0.19522 5.84083 R8 2.03268 0.00024 0.00000 0.00216 0.00216 2.03484 R9 2.03005 0.00062 0.00000 0.00287 0.00287 2.03293 R10 2.62208 0.00654 0.00000 0.01707 0.01559 2.63767 R11 2.03005 0.00062 0.00000 0.00287 0.00287 2.03293 R12 2.03268 0.00024 0.00000 0.00216 0.00216 2.03484 R13 2.62208 0.00654 0.00000 0.01707 0.01559 2.63767 R14 2.03422 -0.00075 0.00000 -0.00187 -0.00187 2.03235 R15 2.03005 0.00062 0.00000 0.00287 0.00287 2.03293 R16 2.03268 0.00024 0.00000 0.00216 0.00216 2.03484 A1 1.02290 -0.00880 0.00000 -0.01595 -0.01654 1.00635 A2 2.07844 0.00427 0.00000 -0.00809 -0.00638 2.07205 A3 2.04198 0.00267 0.00000 -0.00007 -0.00038 2.04160 A4 2.46058 0.00263 0.00000 0.04582 0.04566 2.50624 A5 1.71104 -0.00176 0.00000 -0.00533 -0.00566 1.70538 A6 1.98102 -0.00094 0.00000 -0.01272 -0.01388 1.96714 A7 2.08648 0.00974 0.00000 0.00227 -0.00030 2.08618 A8 2.07627 -0.00523 0.00000 0.00140 0.00250 2.07877 A9 2.07627 -0.00523 0.00000 0.00140 0.00250 2.07877 A10 1.02290 -0.00880 0.00000 -0.01595 -0.01654 1.00635 A11 2.07844 0.00427 0.00000 -0.00809 -0.00638 2.07205 A12 2.04198 0.00267 0.00000 -0.00007 -0.00038 2.04160 A13 2.46058 0.00263 0.00000 0.04582 0.04566 2.50624 A14 1.71104 -0.00176 0.00000 -0.00533 -0.00566 1.70538 A15 1.98102 -0.00094 0.00000 -0.01272 -0.01388 1.96714 A16 1.02290 -0.00880 0.00000 -0.01595 -0.01654 1.00635 A17 1.71104 -0.00176 0.00000 -0.00533 -0.00566 1.70538 A18 2.46058 0.00263 0.00000 0.04582 0.04566 2.50624 A19 2.04198 0.00267 0.00000 -0.00007 -0.00038 2.04160 A20 2.07844 0.00427 0.00000 -0.00809 -0.00638 2.07205 A21 1.98102 -0.00094 0.00000 -0.01272 -0.01388 1.96714 A22 2.08648 0.00974 0.00000 0.00227 -0.00030 2.08618 A23 2.07627 -0.00523 0.00000 0.00140 0.00250 2.07877 A24 2.07627 -0.00523 0.00000 0.00140 0.00250 2.07877 A25 1.02290 -0.00880 0.00000 -0.01595 -0.01654 1.00635 A26 1.71104 -0.00176 0.00000 -0.00533 -0.00566 1.70538 A27 2.46058 0.00263 0.00000 0.04582 0.04566 2.50624 A28 2.04198 0.00267 0.00000 -0.00007 -0.00038 2.04160 A29 2.07844 0.00427 0.00000 -0.00809 -0.00638 2.07205 A30 1.98102 -0.00094 0.00000 -0.01272 -0.01388 1.96714 D1 0.79607 -0.00630 0.00000 -0.06928 -0.07000 0.72607 D2 -2.02750 -0.00282 0.00000 -0.08724 -0.08739 -2.11489 D3 -3.13803 -0.00607 0.00000 -0.01535 -0.01621 3.12894 D4 0.32158 -0.00260 0.00000 -0.03330 -0.03360 0.28798 D5 -0.64729 0.00304 0.00000 -0.05289 -0.05287 -0.70016 D6 2.81232 0.00652 0.00000 -0.07085 -0.07026 2.74207 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10301 -0.00555 0.00000 -0.00558 -0.00577 1.09724 D9 -1.41872 -0.00428 0.00000 -0.05135 -0.05225 -1.47097 D10 1.41872 0.00428 0.00000 0.05135 0.05225 1.47097 D11 -0.61986 -0.00127 0.00000 0.04578 0.04648 -0.57338 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10301 0.00555 0.00000 0.00558 0.00577 -1.09724 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.61986 0.00127 0.00000 -0.04578 -0.04648 0.57338 D16 -0.79607 0.00630 0.00000 0.06928 0.07000 -0.72607 D17 3.13803 0.00607 0.00000 0.01535 0.01621 -3.12894 D18 0.64729 -0.00304 0.00000 0.05289 0.05287 0.70016 D19 2.02750 0.00282 0.00000 0.08724 0.08739 2.11489 D20 -0.32158 0.00260 0.00000 0.03330 0.03360 -0.28798 D21 -2.81232 -0.00652 0.00000 0.07085 0.07026 -2.74207 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10301 0.00555 0.00000 0.00558 0.00577 -1.09724 D24 1.41872 0.00428 0.00000 0.05135 0.05225 1.47097 D25 -1.41872 -0.00428 0.00000 -0.05135 -0.05225 -1.47097 D26 0.61986 0.00127 0.00000 -0.04578 -0.04648 0.57338 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10301 -0.00555 0.00000 -0.00558 -0.00577 1.09724 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.61986 -0.00127 0.00000 0.04578 0.04648 -0.57338 D31 0.79607 -0.00630 0.00000 -0.06928 -0.07000 0.72607 D32 -2.02750 -0.00282 0.00000 -0.08724 -0.08739 -2.11489 D33 -0.64729 0.00304 0.00000 -0.05289 -0.05287 -0.70016 D34 2.81232 0.00652 0.00000 -0.07085 -0.07026 2.74207 D35 -3.13803 -0.00607 0.00000 -0.01535 -0.01621 3.12894 D36 0.32158 -0.00260 0.00000 -0.03330 -0.03360 0.28798 D37 -0.79607 0.00630 0.00000 0.06928 0.07000 -0.72607 D38 0.64729 -0.00304 0.00000 0.05289 0.05287 0.70016 D39 3.13803 0.00607 0.00000 0.01535 0.01621 -3.12894 D40 2.02750 0.00282 0.00000 0.08724 0.08739 2.11489 D41 -2.81232 -0.00652 0.00000 0.07085 0.07026 -2.74207 D42 -0.32158 0.00260 0.00000 0.03330 0.03360 -0.28798 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.004794 0.000300 NO Maximum Displacement 0.164304 0.001800 NO RMS Displacement 0.063751 0.001200 NO Predicted change in Energy=-6.982622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475790 0.447926 -0.098601 2 6 0 1.100306 -0.762219 0.486893 3 6 0 0.106685 -1.537591 -0.112905 4 6 0 -0.106685 1.537591 0.112905 5 6 0 -1.100306 0.762219 -0.486893 6 6 0 -1.475790 -0.447926 0.098601 7 1 0 2.235314 1.041339 0.381469 8 1 0 1.363457 -0.951062 1.512433 9 1 0 -1.363457 0.951062 -1.512433 10 1 0 -1.548883 -0.468905 1.171688 11 1 0 -2.235314 -1.041339 -0.381469 12 1 0 1.548883 0.468905 -1.171688 13 1 0 -0.181152 -2.463093 0.356223 14 1 0 0.120288 -1.602886 -1.186614 15 1 0 -0.120288 1.602886 1.186614 16 1 0 0.181152 2.463093 -0.356223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395795 0.000000 3 C 2.411832 1.395795 0.000000 4 C 1.932959 2.624085 3.090836 0.000000 5 C 2.624085 2.848660 2.624085 1.395795 0.000000 6 C 3.090836 2.624085 1.932959 2.411832 1.395795 7 H 1.076793 2.133584 3.380289 2.409015 3.458081 8 H 2.136637 1.075473 2.136637 3.211446 3.605934 9 H 3.211446 3.605934 3.211446 2.136637 1.075473 10 H 3.406297 2.751941 2.352270 2.688305 2.113712 11 H 4.008768 3.458081 2.409015 3.380289 2.133584 12 H 1.075778 2.113712 2.688305 2.352270 2.751941 13 H 3.380289 2.133584 1.076793 4.008768 3.458081 14 H 2.688305 2.113712 1.075778 3.406297 2.751941 15 H 2.352270 2.751941 3.406297 1.075778 2.113712 16 H 2.409015 3.458081 4.008768 1.076793 2.133584 6 7 8 9 10 6 C 0.000000 7 H 4.008768 0.000000 8 H 3.211446 2.451301 0.000000 9 H 2.136637 4.067698 4.494880 0.000000 10 H 1.075778 4.150354 2.971583 3.042235 0.000000 11 H 1.076793 4.990606 4.067698 2.451301 1.791973 12 H 3.406297 1.791973 3.042235 2.971583 3.995880 13 H 2.409015 4.256876 2.451301 4.067698 2.551952 14 H 2.352270 3.731507 3.042235 2.971583 3.103809 15 H 2.688305 2.551952 2.971583 3.042235 2.516629 16 H 3.380289 2.604833 4.067698 2.451301 3.731507 11 12 13 14 15 11 H 0.000000 12 H 4.150354 0.000000 13 H 2.604833 3.731507 0.000000 14 H 2.551952 2.516629 1.791973 0.000000 15 H 3.731507 3.103809 4.150354 3.995880 0.000000 16 H 4.256876 2.551952 4.990606 4.150354 1.791973 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 0.966479 -1.205916 2 6 0 -0.630443 1.277207 0.000000 3 6 0 0.000000 0.966479 1.205916 4 6 0 0.000000 -0.966479 -1.205916 5 6 0 0.630443 -1.277207 0.000000 6 6 0 0.000000 -0.966479 1.205916 7 1 0 -0.503317 1.201233 -2.128438 8 1 0 -1.685279 1.486883 0.000000 9 1 0 1.685279 -1.486883 0.000000 10 1 0 -1.061690 -1.131911 1.258315 11 1 0 0.503317 -1.201233 2.128438 12 1 0 1.061690 1.131911 -1.258315 13 1 0 -0.503317 1.201233 2.128438 14 1 0 1.061690 1.131911 1.258315 15 1 0 -1.061690 -1.131911 -1.258315 16 1 0 0.503317 -1.201233 -2.128438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6130446 4.2026165 2.5319962 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 233.5091549114 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002863 Ang= 0.33 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.616875888 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 0.005970024 -0.006367768 -0.001945689 2 6 0.005724372 -0.003950119 0.000402754 3 6 0.008087161 -0.003297432 -0.001923570 4 6 -0.008087161 0.003297432 0.001923570 5 6 -0.005724372 0.003950119 -0.000402754 6 6 -0.005970024 0.006367768 0.001945689 7 1 -0.000609731 0.000052274 0.001236520 8 1 -0.003726960 0.002561496 0.001167861 9 1 0.003726960 -0.002561496 -0.001167861 10 1 0.001852214 -0.002958282 -0.000032954 11 1 0.000609731 -0.000052274 -0.001236520 12 1 -0.001852214 0.002958282 0.000032954 13 1 -0.000273955 0.000539227 0.001240028 14 1 -0.003423663 0.000679320 0.000016536 15 1 0.003423663 -0.000679320 -0.000016536 16 1 0.000273955 -0.000539227 -0.001240028 ------------------------------------------------------------------- Cartesian Forces: Max 0.008087161 RMS 0.003281727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006670429 RMS 0.001912920 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 0.00747 0.00757 0.01310 0.01583 Eigenvalues --- 0.01768 0.01781 0.01953 0.02077 0.02289 Eigenvalues --- 0.02704 0.03371 0.03535 0.05965 0.06188 Eigenvalues --- 0.08245 0.08673 0.08814 0.09291 0.10978 Eigenvalues --- 0.11844 0.12488 0.13412 0.15203 0.15216 Eigenvalues --- 0.15824 0.18147 0.28211 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34535 0.34597 0.34625 0.37249 0.38430 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.26374 0.26374 0.22851 0.22851 0.22851 D11 D9 D25 D24 D10 1 0.22851 0.22712 0.22712 0.22712 0.22712 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9383 Tangent TS vect // Eig F Eigenval 1 R1 0.02900 -0.00564 0.00000 0.01310 2 R2 -0.65858 0.60316 0.00536 0.00747 3 R3 0.00178 0.00000 0.00000 0.00757 4 R4 0.00131 0.00000 0.00000 0.00461 5 R5 -0.02900 0.00564 0.00000 0.01583 6 R6 0.00000 0.00000 0.00000 0.01768 7 R7 0.65858 -0.60316 0.00000 0.01781 8 R8 -0.00178 0.00000 -0.00285 0.01953 9 R9 -0.00131 0.00000 0.00000 0.02077 10 R10 -0.02900 0.00564 -0.00002 0.02289 11 R11 -0.00131 0.00000 0.00000 0.02704 12 R12 -0.00178 0.00000 0.00000 0.03371 13 R13 0.02900 -0.00564 0.00000 0.03535 14 R14 0.00000 0.00000 0.00828 0.05965 15 R15 0.00131 0.00000 0.00000 0.06188 16 R16 0.00178 0.00000 0.00000 0.08245 17 A1 0.07158 -0.06901 -0.00795 0.08673 18 A2 -0.00480 -0.03021 0.00000 0.08814 19 A3 -0.01636 -0.00676 0.00281 0.09291 20 A4 -0.01181 0.02422 0.00000 0.10978 21 A5 0.00904 0.01980 0.00000 0.11844 22 A6 -0.01713 0.01842 0.00000 0.12488 23 A7 0.00000 0.00000 0.00097 0.13412 24 A8 0.00909 0.00027 0.00000 0.15203 25 A9 -0.00909 -0.00027 0.00000 0.15216 26 A10 -0.07158 0.06901 0.00000 0.15824 27 A11 0.00480 0.03021 0.00000 0.18147 28 A12 0.01636 0.00676 -0.00634 0.28211 29 A13 0.01181 -0.02422 0.00000 0.34437 30 A14 -0.00904 -0.01980 0.00000 0.34437 31 A15 0.01713 -0.01842 0.00000 0.34437 32 A16 -0.07158 0.06901 0.00044 0.34441 33 A17 -0.00904 -0.01980 0.00000 0.34441 34 A18 0.01181 -0.02422 0.00000 0.34441 35 A19 0.01636 0.00676 0.00000 0.34441 36 A20 0.00480 0.03021 0.00092 0.34535 37 A21 0.01713 -0.01842 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00013 0.34625 39 A23 -0.00909 -0.00027 0.00000 0.37249 40 A24 0.00909 0.00027 -0.01016 0.38430 41 A25 0.07158 -0.06901 0.00000 0.39078 42 A26 0.00904 0.01980 0.00000 0.39078 43 A27 -0.01181 0.02422 0.000001000.00000 44 A28 -0.01636 -0.00676 0.000001000.00000 45 A29 -0.00480 -0.03021 0.000001000.00000 46 A30 -0.01713 0.01842 0.000001000.00000 47 D1 0.05987 -0.05289 0.000001000.00000 48 D2 0.06144 -0.05284 0.000001000.00000 49 D3 0.05593 -0.02203 0.000001000.00000 50 D4 0.05750 -0.02198 0.000001000.00000 51 D5 -0.00725 -0.04219 0.000001000.00000 52 D6 -0.00568 -0.04214 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03771 0.00890 0.000001000.00000 55 D9 0.09049 -0.15492 0.000001000.00000 56 D10 -0.09049 0.15492 0.000001000.00000 57 D11 -0.05278 0.16382 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03771 -0.00890 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05278 -0.16382 0.000001000.00000 62 D16 0.05987 -0.05289 0.000001000.00000 63 D17 0.05593 -0.02203 0.000001000.00000 64 D18 -0.00725 -0.04219 0.000001000.00000 65 D19 0.06144 -0.05284 0.000001000.00000 66 D20 0.05750 -0.02198 0.000001000.00000 67 D21 -0.00568 -0.04214 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03771 0.00890 0.000001000.00000 70 D24 0.09049 -0.15492 0.000001000.00000 71 D25 -0.09049 0.15492 0.000001000.00000 72 D26 -0.05278 0.16382 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03771 -0.00890 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05278 -0.16382 0.000001000.00000 77 D31 -0.05987 0.05289 0.000001000.00000 78 D32 -0.06144 0.05284 0.000001000.00000 79 D33 0.00725 0.04219 0.000001000.00000 80 D34 0.00568 0.04214 0.000001000.00000 81 D35 -0.05593 0.02203 0.000001000.00000 82 D36 -0.05750 0.02198 0.000001000.00000 83 D37 -0.05987 0.05289 0.000001000.00000 84 D38 0.00725 0.04219 0.000001000.00000 85 D39 -0.05593 0.02203 0.000001000.00000 86 D40 -0.06144 0.05284 0.000001000.00000 87 D41 0.00568 0.04214 0.000001000.00000 88 D42 -0.05750 0.02198 0.000001000.00000 RFO step: Lambda0=1.310365655D-02 Lambda=-4.90116727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02781580 RMS(Int)= 0.00168035 Iteration 2 RMS(Cart)= 0.00121940 RMS(Int)= 0.00090916 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00090916 ClnCor: largest displacement from symmetrization is 1.12D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 -0.00327 0.00000 -0.00984 -0.01030 2.62737 R2 5.84083 0.00667 0.00000 0.11398 0.11439 5.95522 R3 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03301 R4 2.03293 -0.00010 0.00000 -0.00260 -0.00260 2.03032 R5 2.63767 -0.00327 0.00000 -0.00984 -0.01030 2.62737 R6 2.03235 -0.00025 0.00000 0.00094 0.00094 2.03329 R7 5.84083 0.00667 0.00000 0.11399 0.11439 5.95522 R8 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03301 R9 2.03293 -0.00010 0.00000 -0.00260 -0.00260 2.03032 R10 2.63767 -0.00327 0.00000 -0.00984 -0.01030 2.62737 R11 2.03293 -0.00010 0.00000 -0.00260 -0.00260 2.03032 R12 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03301 R13 2.63767 -0.00327 0.00000 -0.00984 -0.01030 2.62737 R14 2.03235 -0.00025 0.00000 0.00094 0.00094 2.03329 R15 2.03293 -0.00010 0.00000 -0.00260 -0.00260 2.03032 R16 2.03484 0.00015 0.00000 -0.00184 -0.00184 2.03301 A1 1.00635 0.00355 0.00000 -0.00086 -0.00020 1.00615 A2 2.07205 -0.00324 0.00000 0.00957 0.00938 2.08143 A3 2.04160 0.00219 0.00000 0.03178 0.03077 2.07238 A4 2.50624 -0.00167 0.00000 -0.04869 -0.04925 2.45699 A5 1.70538 -0.00044 0.00000 -0.01317 -0.01413 1.69125 A6 1.96714 0.00106 0.00000 0.02194 0.01870 1.98583 A7 2.08618 -0.00016 0.00000 0.02039 0.01932 2.10549 A8 2.07877 -0.00011 0.00000 -0.01657 -0.01654 2.06223 A9 2.07877 -0.00011 0.00000 -0.01657 -0.01654 2.06223 A10 1.00635 0.00355 0.00000 -0.00086 -0.00020 1.00615 A11 2.07205 -0.00324 0.00000 0.00957 0.00938 2.08143 A12 2.04160 0.00219 0.00000 0.03178 0.03077 2.07238 A13 2.50624 -0.00167 0.00000 -0.04869 -0.04925 2.45699 A14 1.70538 -0.00044 0.00000 -0.01317 -0.01413 1.69125 A15 1.96714 0.00106 0.00000 0.02194 0.01870 1.98583 A16 1.00635 0.00355 0.00000 -0.00086 -0.00020 1.00615 A17 1.70538 -0.00044 0.00000 -0.01317 -0.01413 1.69125 A18 2.50624 -0.00167 0.00000 -0.04869 -0.04925 2.45699 A19 2.04160 0.00219 0.00000 0.03178 0.03077 2.07238 A20 2.07205 -0.00324 0.00000 0.00957 0.00938 2.08143 A21 1.96714 0.00106 0.00000 0.02194 0.01870 1.98583 A22 2.08618 -0.00016 0.00000 0.02039 0.01932 2.10549 A23 2.07877 -0.00011 0.00000 -0.01657 -0.01654 2.06223 A24 2.07877 -0.00011 0.00000 -0.01657 -0.01654 2.06223 A25 1.00635 0.00355 0.00000 -0.00086 -0.00020 1.00615 A26 1.70538 -0.00044 0.00000 -0.01317 -0.01413 1.69125 A27 2.50624 -0.00167 0.00000 -0.04869 -0.04925 2.45699 A28 2.04160 0.00219 0.00000 0.03178 0.03077 2.07238 A29 2.07205 -0.00324 0.00000 0.00957 0.00938 2.08143 A30 1.96714 0.00106 0.00000 0.02194 0.01870 1.98583 D1 0.72607 0.00013 0.00000 0.03944 0.03920 0.76527 D2 -2.11489 0.00155 0.00000 0.08962 0.08954 -2.02535 D3 3.12894 -0.00033 0.00000 -0.02182 -0.02272 3.10622 D4 0.28798 0.00108 0.00000 0.02835 0.02761 0.31559 D5 -0.70016 0.00013 0.00000 0.08017 0.08084 -0.61932 D6 2.74207 0.00154 0.00000 0.13035 0.13117 2.87324 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09724 -0.00229 0.00000 -0.04661 -0.04617 1.05107 D9 -1.47097 -0.00024 0.00000 0.04007 0.03950 -1.43147 D10 1.47097 0.00024 0.00000 -0.04007 -0.03950 1.43147 D11 -0.57338 -0.00204 0.00000 -0.08668 -0.08567 -0.65905 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.09724 0.00229 0.00000 0.04661 0.04617 -1.05107 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57338 0.00204 0.00000 0.08668 0.08567 0.65905 D16 -0.72607 -0.00013 0.00000 -0.03944 -0.03920 -0.76527 D17 -3.12894 0.00033 0.00000 0.02182 0.02272 -3.10622 D18 0.70016 -0.00013 0.00000 -0.08017 -0.08084 0.61932 D19 2.11489 -0.00155 0.00000 -0.08962 -0.08954 2.02535 D20 -0.28798 -0.00108 0.00000 -0.02835 -0.02761 -0.31559 D21 -2.74207 -0.00154 0.00000 -0.13035 -0.13117 -2.87324 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.09724 0.00229 0.00000 0.04661 0.04617 -1.05107 D24 1.47097 0.00024 0.00000 -0.04007 -0.03950 1.43147 D25 -1.47097 -0.00024 0.00000 0.04007 0.03950 -1.43147 D26 0.57338 0.00204 0.00000 0.08668 0.08567 0.65905 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.09724 -0.00229 0.00000 -0.04661 -0.04617 1.05107 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57338 -0.00204 0.00000 -0.08668 -0.08567 -0.65905 D31 0.72607 0.00013 0.00000 0.03944 0.03920 0.76527 D32 -2.11489 0.00155 0.00000 0.08962 0.08954 -2.02535 D33 -0.70016 0.00013 0.00000 0.08017 0.08084 -0.61932 D34 2.74207 0.00154 0.00000 0.13035 0.13117 2.87324 D35 3.12894 -0.00033 0.00000 -0.02182 -0.02272 3.10622 D36 0.28798 0.00108 0.00000 0.02835 0.02761 0.31559 D37 -0.72607 -0.00013 0.00000 -0.03944 -0.03920 -0.76527 D38 0.70016 -0.00013 0.00000 -0.08017 -0.08084 0.61932 D39 -3.12894 0.00033 0.00000 0.02182 0.02272 -3.10622 D40 2.11489 -0.00155 0.00000 -0.08962 -0.08954 2.02535 D41 -2.74207 -0.00154 0.00000 -0.13035 -0.13117 -2.87324 D42 -0.28798 -0.00108 0.00000 -0.02835 -0.02761 -0.31559 Item Value Threshold Converged? Maximum Force 0.006670 0.000450 NO RMS Force 0.001913 0.000300 NO Maximum Displacement 0.083498 0.001800 NO RMS Displacement 0.027626 0.001200 NO Predicted change in Energy=-3.012087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513330 0.424554 -0.111206 2 6 0 1.117800 -0.774172 0.471600 3 6 0 0.141960 -1.564247 -0.125533 4 6 0 -0.141960 1.564247 0.125533 5 6 0 -1.117800 0.774172 -0.471600 6 6 0 -1.513330 -0.424554 0.111206 7 1 0 2.246545 1.034473 0.386577 8 1 0 1.319272 -0.920637 1.518341 9 1 0 -1.319272 0.920637 -1.518341 10 1 0 -1.550531 -0.490373 1.182942 11 1 0 -2.246545 -1.034473 -0.386577 12 1 0 1.550531 0.490373 -1.182942 13 1 0 -0.170776 -2.471199 0.361322 14 1 0 0.100885 -1.611947 -1.198087 15 1 0 -0.100885 1.611947 1.198087 16 1 0 0.170776 2.471199 -0.361322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390342 0.000000 3 C 2.415821 1.390342 0.000000 4 C 2.023593 2.678611 3.151368 0.000000 5 C 2.678611 2.878350 2.678611 1.390342 0.000000 6 C 3.151368 2.678611 2.023593 2.415821 1.390342 7 H 1.075822 2.133657 3.383028 2.460440 3.481816 8 H 2.121937 1.075968 2.121937 3.201524 3.573732 9 H 3.201524 3.573732 3.201524 2.121937 1.075968 10 H 3.449515 2.776065 2.393709 2.706224 2.126932 11 H 4.042431 3.481816 2.460440 3.383028 2.133657 12 H 1.074400 2.126932 2.706224 2.393709 2.776065 13 H 3.383028 2.133657 1.075822 4.042431 3.481816 14 H 2.706224 2.126932 1.074400 3.449515 2.776065 15 H 2.393709 2.776065 3.449515 1.074400 2.126932 16 H 2.460440 3.481816 4.042431 1.075822 2.133657 6 7 8 9 10 6 C 0.000000 7 H 4.042431 0.000000 8 H 3.201524 2.441962 0.000000 9 H 2.121937 4.044344 4.424210 0.000000 10 H 1.074400 4.168590 2.921196 3.056363 0.000000 11 H 1.075822 5.006613 4.044344 2.441962 1.801075 12 H 3.449515 1.801075 3.056363 2.921196 4.021922 13 H 2.460440 4.258382 2.441962 4.044344 2.549992 14 H 2.393709 3.757467 3.056363 2.921196 3.107154 15 H 2.706224 2.549992 2.921196 3.056363 2.553713 16 H 3.383028 2.632936 4.044344 2.441962 3.757467 11 12 13 14 15 11 H 0.000000 12 H 4.168590 0.000000 13 H 2.632936 3.757467 0.000000 14 H 2.549992 2.553713 1.801075 0.000000 15 H 3.757467 3.107154 4.168590 4.021922 0.000000 16 H 4.258382 2.549992 5.006613 4.168590 1.801075 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 1.011797 -1.207910 2 6 0 -0.627445 1.295198 0.000000 3 6 0 0.000000 1.011797 1.207910 4 6 0 0.000000 -1.011797 -1.207910 5 6 0 0.627445 -1.295198 0.000000 6 6 0 0.000000 -1.011797 1.207910 7 1 0 -0.519059 1.209821 -2.129191 8 1 0 -1.696147 1.420033 0.000000 9 1 0 1.696147 -1.420033 0.000000 10 1 0 -1.065589 -1.130540 1.276857 11 1 0 0.519059 -1.209821 2.129191 12 1 0 1.065589 1.130540 -1.276857 13 1 0 -0.519059 1.209821 2.129191 14 1 0 1.065589 1.130540 1.276857 15 1 0 -1.065589 -1.130540 -1.276857 16 1 0 0.519059 -1.209821 -2.129191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801149 4.0292193 2.4670508 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 231.5885508609 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000741 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619301075 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 -0.001207853 -0.001136048 -0.000470689 2 6 0.000243709 -0.000168108 0.000008334 3 6 0.000635554 0.001537317 -0.000451429 4 6 -0.000635554 -0.001537317 0.000451429 5 6 -0.000243709 0.000168108 -0.000008334 6 6 0.001207853 0.001136048 0.000470689 7 1 -0.000070346 -0.000229162 0.000392001 8 1 -0.000020114 0.000014171 -0.000041949 9 1 0.000020114 -0.000014171 0.000041949 10 1 -0.000083999 -0.000073151 -0.000082279 11 1 0.000070346 0.000229162 -0.000392001 12 1 0.000083999 0.000073151 0.000082279 13 1 0.000186536 0.000143376 0.000394684 14 1 -0.000039061 -0.000105314 0.000080994 15 1 0.000039061 0.000105314 -0.000080994 16 1 -0.000186536 -0.000143376 -0.000394684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537317 RMS 0.000520129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051874 RMS 0.000314730 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00456 0.00802 0.01177 0.01386 0.01609 Eigenvalues --- 0.01988 0.02003 0.02058 0.02157 0.02524 Eigenvalues --- 0.02625 0.03389 0.03500 0.05924 0.06005 Eigenvalues --- 0.08249 0.08259 0.08709 0.09136 0.10989 Eigenvalues --- 0.11868 0.12537 0.13457 0.14995 0.15011 Eigenvalues --- 0.15346 0.18094 0.28153 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34441 Eigenvalues --- 0.34535 0.34597 0.34623 0.37313 0.39069 Eigenvalues --- 0.39078 0.390781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25295 0.25295 0.22632 0.22632 0.22632 D15 D24 D10 D25 D9 1 0.22632 0.22469 0.22469 0.22469 0.22469 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9723 Tangent TS vect // Eig F Eigenval 1 R1 0.02958 -0.00641 0.00000 0.01386 2 R2 -0.65780 0.63313 0.00000 0.00802 3 R3 0.00178 0.00000 0.00000 0.01177 4 R4 0.00131 0.00000 0.00000 0.00456 5 R5 -0.02958 0.00641 0.00000 0.01609 6 R6 0.00000 0.00000 0.00000 0.01988 7 R7 0.65780 -0.63313 0.00000 0.02003 8 R8 -0.00178 0.00000 -0.00043 0.02058 9 R9 -0.00131 0.00000 0.00000 0.02157 10 R10 -0.02958 0.00641 -0.00014 0.02524 11 R11 -0.00131 0.00000 0.00000 0.02625 12 R12 -0.00178 0.00000 0.00000 0.03389 13 R13 0.02958 -0.00641 0.00000 0.03500 14 R14 0.00000 0.00000 -0.00051 0.05924 15 R15 0.00131 0.00000 0.00000 0.06005 16 R16 0.00178 0.00000 -0.00128 0.08249 17 A1 0.07359 -0.07428 0.00000 0.08259 18 A2 -0.00138 -0.01907 0.00000 0.08709 19 A3 -0.01391 -0.00097 -0.00044 0.09136 20 A4 -0.01445 0.02090 0.00000 0.10989 21 A5 0.00675 0.01794 0.00000 0.11868 22 A6 -0.01689 0.01978 0.00000 0.12537 23 A7 0.00000 0.00000 0.00009 0.13457 24 A8 0.01031 0.00021 0.00000 0.14995 25 A9 -0.01031 -0.00021 0.00000 0.15011 26 A10 -0.07359 0.07428 0.00000 0.15346 27 A11 0.00138 0.01907 0.00000 0.18094 28 A12 0.01391 0.00097 -0.00045 0.28153 29 A13 0.01445 -0.02090 0.00000 0.34437 30 A14 -0.00675 -0.01794 0.00000 0.34437 31 A15 0.01689 -0.01978 0.00000 0.34437 32 A16 -0.07359 0.07428 0.00003 0.34441 33 A17 -0.00675 -0.01794 0.00000 0.34441 34 A18 0.01445 -0.02090 0.00000 0.34441 35 A19 0.01391 0.00097 0.00000 0.34441 36 A20 0.00138 0.01907 0.00007 0.34535 37 A21 0.01689 -0.01978 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00008 0.34623 39 A23 -0.01031 -0.00021 0.00000 0.37313 40 A24 0.01031 0.00021 -0.00249 0.39069 41 A25 0.07359 -0.07428 0.00000 0.39078 42 A26 0.00675 0.01794 0.00000 0.39078 43 A27 -0.01445 0.02090 0.000001000.00000 44 A28 -0.01391 -0.00097 0.000001000.00000 45 A29 -0.00138 -0.01907 0.000001000.00000 46 A30 -0.01689 0.01978 0.000001000.00000 47 D1 0.06132 -0.05692 0.000001000.00000 48 D2 0.06334 -0.05688 0.000001000.00000 49 D3 0.05673 -0.03780 0.000001000.00000 50 D4 0.05875 -0.03776 0.000001000.00000 51 D5 -0.00813 -0.03181 0.000001000.00000 52 D6 -0.00611 -0.03177 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03762 -0.00354 0.000001000.00000 55 D9 0.08898 -0.12652 0.000001000.00000 56 D10 -0.08898 0.12652 0.000001000.00000 57 D11 -0.05135 0.12298 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03762 0.00354 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05135 -0.12298 0.000001000.00000 62 D16 0.06132 -0.05692 0.000001000.00000 63 D17 0.05673 -0.03780 0.000001000.00000 64 D18 -0.00813 -0.03181 0.000001000.00000 65 D19 0.06334 -0.05688 0.000001000.00000 66 D20 0.05875 -0.03776 0.000001000.00000 67 D21 -0.00611 -0.03177 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03762 -0.00354 0.000001000.00000 70 D24 0.08898 -0.12652 0.000001000.00000 71 D25 -0.08898 0.12652 0.000001000.00000 72 D26 -0.05135 0.12298 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03762 0.00354 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05135 -0.12298 0.000001000.00000 77 D31 -0.06132 0.05692 0.000001000.00000 78 D32 -0.06334 0.05688 0.000001000.00000 79 D33 0.00813 0.03181 0.000001000.00000 80 D34 0.00611 0.03177 0.000001000.00000 81 D35 -0.05673 0.03780 0.000001000.00000 82 D36 -0.05875 0.03776 0.000001000.00000 83 D37 -0.06132 0.05692 0.000001000.00000 84 D38 0.00813 0.03181 0.000001000.00000 85 D39 -0.05673 0.03780 0.000001000.00000 86 D40 -0.06334 0.05688 0.000001000.00000 87 D41 0.00611 0.03177 0.000001000.00000 88 D42 -0.05875 0.03776 0.000001000.00000 RFO step: Lambda0=1.386499785D-02 Lambda=-5.30455131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259518 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 ClnCor: largest displacement from symmetrization is 3.26D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62737 -0.00105 0.00000 -0.00336 -0.00336 2.62401 R2 5.95522 -0.00046 0.00000 -0.01277 -0.01278 5.94245 R3 2.03301 0.00000 0.00000 0.00007 0.00007 2.03308 R4 2.03032 -0.00007 0.00000 -0.00021 -0.00021 2.03011 R5 2.62737 -0.00105 0.00000 -0.00336 -0.00336 2.62401 R6 2.03329 -0.00005 0.00000 -0.00016 -0.00016 2.03313 R7 5.95522 -0.00046 0.00000 -0.01277 -0.01278 5.94245 R8 2.03301 0.00000 0.00000 0.00007 0.00007 2.03308 R9 2.03032 -0.00007 0.00000 -0.00021 -0.00021 2.03011 R10 2.62737 -0.00105 0.00000 -0.00336 -0.00336 2.62401 R11 2.03032 -0.00007 0.00000 -0.00021 -0.00021 2.03011 R12 2.03301 0.00000 0.00000 0.00007 0.00007 2.03308 R13 2.62737 -0.00105 0.00000 -0.00336 -0.00336 2.62401 R14 2.03329 -0.00005 0.00000 -0.00016 -0.00016 2.03313 R15 2.03032 -0.00007 0.00000 -0.00021 -0.00021 2.03011 R16 2.03301 0.00000 0.00000 0.00007 0.00007 2.03308 A1 1.00615 0.00058 0.00000 0.00261 0.00261 1.00876 A2 2.08143 -0.00055 0.00000 -0.00475 -0.00475 2.07668 A3 2.07238 0.00022 0.00000 0.00202 0.00202 2.07440 A4 2.45699 -0.00029 0.00000 -0.00051 -0.00051 2.45648 A5 1.69125 0.00001 0.00000 0.00105 0.00104 1.69229 A6 1.98583 0.00020 0.00000 0.00087 0.00087 1.98670 A7 2.10549 -0.00027 0.00000 -0.00401 -0.00401 2.10148 A8 2.06223 0.00013 0.00000 0.00123 0.00123 2.06346 A9 2.06223 0.00013 0.00000 0.00123 0.00123 2.06346 A10 1.00615 0.00058 0.00000 0.00261 0.00261 1.00876 A11 2.08143 -0.00055 0.00000 -0.00475 -0.00475 2.07668 A12 2.07238 0.00022 0.00000 0.00202 0.00202 2.07440 A13 2.45699 -0.00029 0.00000 -0.00051 -0.00051 2.45648 A14 1.69125 0.00001 0.00000 0.00105 0.00104 1.69229 A15 1.98583 0.00020 0.00000 0.00087 0.00087 1.98670 A16 1.00615 0.00058 0.00000 0.00261 0.00261 1.00876 A17 1.69125 0.00001 0.00000 0.00105 0.00104 1.69229 A18 2.45699 -0.00029 0.00000 -0.00051 -0.00051 2.45648 A19 2.07238 0.00022 0.00000 0.00202 0.00202 2.07440 A20 2.08143 -0.00055 0.00000 -0.00475 -0.00475 2.07668 A21 1.98583 0.00020 0.00000 0.00087 0.00087 1.98670 A22 2.10549 -0.00027 0.00000 -0.00401 -0.00401 2.10148 A23 2.06223 0.00013 0.00000 0.00123 0.00123 2.06346 A24 2.06223 0.00013 0.00000 0.00123 0.00123 2.06346 A25 1.00615 0.00058 0.00000 0.00261 0.00261 1.00876 A26 1.69125 0.00001 0.00000 0.00105 0.00104 1.69229 A27 2.45699 -0.00029 0.00000 -0.00051 -0.00051 2.45648 A28 2.07238 0.00022 0.00000 0.00202 0.00202 2.07440 A29 2.08143 -0.00055 0.00000 -0.00475 -0.00475 2.07668 A30 1.98583 0.00020 0.00000 0.00087 0.00087 1.98670 D1 0.76527 0.00009 0.00000 -0.00232 -0.00232 0.76296 D2 -2.02535 0.00011 0.00000 0.00232 0.00233 -2.02303 D3 3.10622 0.00003 0.00000 -0.00088 -0.00088 3.10534 D4 0.31559 0.00005 0.00000 0.00376 0.00376 0.31935 D5 -0.61932 -0.00015 0.00000 -0.00400 -0.00400 -0.62332 D6 2.87324 -0.00013 0.00000 0.00064 0.00064 2.87388 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05107 -0.00013 0.00000 -0.00116 -0.00117 1.04991 D9 -1.43147 -0.00010 0.00000 -0.00459 -0.00459 -1.43606 D10 1.43147 0.00010 0.00000 0.00459 0.00459 1.43606 D11 -0.65905 -0.00004 0.00000 0.00343 0.00343 -0.65562 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05107 0.00013 0.00000 0.00116 0.00117 -1.04991 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65905 0.00004 0.00000 -0.00343 -0.00343 0.65562 D16 -0.76527 -0.00009 0.00000 0.00232 0.00232 -0.76296 D17 -3.10622 -0.00003 0.00000 0.00088 0.00088 -3.10534 D18 0.61932 0.00015 0.00000 0.00400 0.00400 0.62332 D19 2.02535 -0.00011 0.00000 -0.00232 -0.00233 2.02303 D20 -0.31559 -0.00005 0.00000 -0.00376 -0.00376 -0.31935 D21 -2.87324 0.00013 0.00000 -0.00064 -0.00064 -2.87388 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05107 0.00013 0.00000 0.00116 0.00117 -1.04991 D24 1.43147 0.00010 0.00000 0.00459 0.00459 1.43606 D25 -1.43147 -0.00010 0.00000 -0.00459 -0.00459 -1.43606 D26 0.65905 0.00004 0.00000 -0.00343 -0.00343 0.65562 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05107 -0.00013 0.00000 -0.00116 -0.00117 1.04991 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65905 -0.00004 0.00000 0.00343 0.00343 -0.65562 D31 0.76527 0.00009 0.00000 -0.00232 -0.00232 0.76296 D32 -2.02535 0.00011 0.00000 0.00232 0.00233 -2.02303 D33 -0.61932 -0.00015 0.00000 -0.00400 -0.00400 -0.62332 D34 2.87324 -0.00013 0.00000 0.00064 0.00064 2.87388 D35 3.10622 0.00003 0.00000 -0.00088 -0.00088 3.10534 D36 0.31559 0.00005 0.00000 0.00376 0.00376 0.31935 D37 -0.76527 -0.00009 0.00000 0.00232 0.00232 -0.76296 D38 0.61932 0.00015 0.00000 0.00400 0.00400 0.62332 D39 -3.10622 -0.00003 0.00000 0.00088 0.00088 -3.10534 D40 2.02535 -0.00011 0.00000 -0.00232 -0.00233 2.02303 D41 -2.87324 0.00013 0.00000 -0.00064 -0.00064 -2.87388 D42 -0.31559 -0.00005 0.00000 -0.00376 -0.00376 -0.31935 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.007063 0.001800 NO RMS Displacement 0.002597 0.001200 NO Predicted change in Energy=-2.655860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510189 0.423168 -0.111339 2 6 0 1.118376 -0.774571 0.471774 3 6 0 0.142140 -1.560817 -0.125632 4 6 0 -0.142140 1.560817 0.125632 5 6 0 -1.118376 0.774571 -0.471774 6 6 0 -1.510189 -0.423168 0.111339 7 1 0 2.244137 1.030735 0.388320 8 1 0 1.319030 -0.920472 1.518665 9 1 0 -1.319030 0.920472 -1.518665 10 1 0 -1.547975 -0.490168 1.182871 11 1 0 -2.244137 -1.030735 -0.388320 12 1 0 1.547975 0.490168 -1.182871 13 1 0 -0.168151 -2.467636 0.363117 14 1 0 0.100168 -1.609485 -1.197997 15 1 0 -0.100168 1.609485 1.197997 16 1 0 0.168151 2.467636 -0.363117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388566 0.000000 3 C 2.409971 1.388566 0.000000 4 C 2.020048 2.676332 3.144607 0.000000 5 C 2.676332 2.879789 2.676332 1.388566 0.000000 6 C 3.144607 2.676332 2.020048 2.409971 1.388566 7 H 1.075861 2.129185 3.376193 2.458518 3.480212 8 H 2.121043 1.075885 2.121043 3.198805 3.574349 9 H 3.198805 3.574349 3.198805 2.121043 1.075885 10 H 3.444057 2.774162 2.390598 2.701974 2.126492 11 H 4.035531 3.480212 2.458518 3.376193 2.129185 12 H 1.074289 2.126492 2.701974 2.390598 2.774162 13 H 3.376193 2.129185 1.075861 4.035531 3.480212 14 H 2.701974 2.126492 1.074289 3.444057 2.774162 15 H 2.390598 2.774162 3.444057 1.074289 2.126492 16 H 2.458518 3.480212 4.035531 1.075861 2.129185 6 7 8 9 10 6 C 0.000000 7 H 4.035531 0.000000 8 H 3.198805 2.437358 0.000000 9 H 2.121043 4.042883 4.424229 0.000000 10 H 1.074289 4.162279 2.918499 3.056242 0.000000 11 H 1.075861 4.999743 4.042883 2.437358 1.801526 12 H 3.444057 1.801526 3.056242 2.918499 4.017798 13 H 2.458518 4.249514 2.437358 4.042883 2.546820 14 H 2.390598 3.752835 3.056242 2.918499 3.104478 15 H 2.701974 2.546820 2.918499 3.056242 2.550474 16 H 3.376193 2.634210 4.042883 2.437358 3.752835 11 12 13 14 15 11 H 0.000000 12 H 4.162279 0.000000 13 H 2.634210 3.752835 0.000000 14 H 2.546820 2.550474 1.801526 0.000000 15 H 3.752835 3.104478 4.162279 4.017798 0.000000 16 H 4.249514 2.546820 4.999743 4.162279 1.801526 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 1.010024 -1.204985 2 6 0 -0.628118 1.295672 0.000000 3 6 0 0.000000 1.010024 1.204985 4 6 0 0.000000 -1.010024 -1.204985 5 6 0 0.628118 -1.295672 0.000000 6 6 0 0.000000 -1.010024 1.204985 7 1 0 -0.521222 1.209583 -2.124757 8 1 0 -1.696892 1.419158 0.000000 9 1 0 1.696892 -1.419158 0.000000 10 1 0 -1.065378 -1.128900 1.275237 11 1 0 0.521222 -1.209583 2.124757 12 1 0 1.065378 1.128900 -1.275237 13 1 0 -0.521222 1.209583 2.124757 14 1 0 1.065378 1.128900 1.275237 15 1 0 -1.065378 -1.128900 -1.275237 16 1 0 0.521222 -1.209583 -2.124757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980928 4.0334714 2.4738590 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 231.8458462484 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000112 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315911 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406185 0.000547782 -0.000384464 2 6 -0.000048552 0.000031468 0.000279168 3 6 -0.000364986 -0.000570593 -0.000392521 4 6 0.000364986 0.000570593 0.000392521 5 6 0.000048552 -0.000031468 -0.000279168 6 6 -0.000406185 -0.000547782 0.000384464 7 1 -0.000045317 0.000233430 0.000026402 8 1 0.000097082 -0.000066476 -0.000064824 9 1 -0.000097082 0.000066476 0.000064824 10 1 -0.000153883 0.000046078 -0.000047483 11 1 0.000045317 -0.000233430 -0.000026402 12 1 0.000153883 -0.000046078 0.000047483 13 1 -0.000234463 -0.000040875 0.000024426 14 1 0.000097455 -0.000127911 0.000046893 15 1 -0.000097455 0.000127911 -0.000046893 16 1 0.000234463 0.000040875 -0.000024426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570593 RMS 0.000249637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679940 RMS 0.000189758 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 0.01140 0.01197 0.01388 Eigenvalues --- 0.01612 0.01987 0.02002 0.02160 0.02632 Eigenvalues --- 0.02635 0.03394 0.03511 0.06024 0.06214 Eigenvalues --- 0.08204 0.08282 0.08741 0.09923 0.10963 Eigenvalues --- 0.11844 0.12519 0.13818 0.14963 0.14980 Eigenvalues --- 0.15395 0.18091 0.28233 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34466 Eigenvalues --- 0.34552 0.34597 0.34622 0.37304 0.39078 Eigenvalues --- 0.39078 0.426361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D30 D11 D26 1 0.25302 0.25302 0.22632 0.22632 0.22632 D15 D24 D10 D25 D9 1 0.22632 0.22468 0.22468 0.22468 0.22468 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.9715 Tangent TS vect // Eig F Eigenval 1 R1 0.02953 -0.00645 0.00000 0.01388 2 R2 -0.65773 0.63231 0.00000 0.00801 3 R3 0.00178 0.00000 0.00002 0.01140 4 R4 0.00131 0.00000 -0.00005 0.01197 5 R5 -0.02953 0.00645 0.00000 0.00456 6 R6 0.00000 0.00000 0.00000 0.01612 7 R7 0.65773 -0.63231 0.00000 0.01987 8 R8 -0.00178 0.00000 0.00000 0.02002 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02953 0.00645 0.00009 0.02632 11 R11 -0.00131 0.00000 0.00000 0.02635 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02953 -0.00645 0.00000 0.03511 14 R14 0.00000 0.00000 0.00000 0.06024 15 R15 0.00131 0.00000 0.00019 0.06214 16 R16 0.00178 0.00000 -0.00004 0.08204 17 A1 0.07375 -0.07436 0.00000 0.08282 18 A2 -0.00155 -0.01942 0.00000 0.08741 19 A3 -0.01402 -0.00117 0.00050 0.09923 20 A4 -0.01437 0.02107 0.00000 0.10963 21 A5 0.00675 0.01809 0.00000 0.11844 22 A6 -0.01686 0.01981 0.00000 0.12519 23 A7 0.00000 0.00000 0.00051 0.13818 24 A8 0.01053 0.00021 0.00000 0.14963 25 A9 -0.01053 -0.00021 0.00000 0.14980 26 A10 -0.07375 0.07436 0.00000 0.15395 27 A11 0.00155 0.01942 0.00000 0.18091 28 A12 0.01402 0.00117 -0.00003 0.28233 29 A13 0.01437 -0.02107 0.00000 0.34437 30 A14 -0.00675 -0.01809 0.00000 0.34437 31 A15 0.01686 -0.01981 0.00000 0.34437 32 A16 -0.07375 0.07436 0.00000 0.34441 33 A17 -0.00675 -0.01809 0.00000 0.34441 34 A18 0.01437 -0.02107 0.00000 0.34441 35 A19 0.01402 0.00117 0.00015 0.34466 36 A20 0.00155 0.01942 -0.00012 0.34552 37 A21 0.01686 -0.01981 0.00000 0.34597 38 A22 0.00000 0.00000 -0.00007 0.34622 39 A23 -0.01053 -0.00021 0.00000 0.37304 40 A24 0.01053 0.00021 0.00000 0.39078 41 A25 0.07375 -0.07436 0.00000 0.39078 42 A26 0.00675 0.01809 0.00160 0.42636 43 A27 -0.01437 0.02107 0.000001000.00000 44 A28 -0.01402 -0.00117 0.000001000.00000 45 A29 -0.00155 -0.01942 0.000001000.00000 46 A30 -0.01686 0.01981 0.000001000.00000 47 D1 0.06142 -0.05696 0.000001000.00000 48 D2 0.06352 -0.05692 0.000001000.00000 49 D3 0.05661 -0.03715 0.000001000.00000 50 D4 0.05871 -0.03710 0.000001000.00000 51 D5 -0.00821 -0.03206 0.000001000.00000 52 D6 -0.00611 -0.03202 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03755 -0.00312 0.000001000.00000 55 D9 0.08897 -0.12739 0.000001000.00000 56 D10 -0.08897 0.12739 0.000001000.00000 57 D11 -0.05142 0.12427 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03755 0.00312 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05142 -0.12427 0.000001000.00000 62 D16 0.06142 -0.05696 0.000001000.00000 63 D17 0.05661 -0.03715 0.000001000.00000 64 D18 -0.00821 -0.03206 0.000001000.00000 65 D19 0.06352 -0.05692 0.000001000.00000 66 D20 0.05871 -0.03710 0.000001000.00000 67 D21 -0.00611 -0.03202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03755 -0.00312 0.000001000.00000 70 D24 0.08897 -0.12739 0.000001000.00000 71 D25 -0.08897 0.12739 0.000001000.00000 72 D26 -0.05142 0.12427 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03755 0.00312 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05142 -0.12427 0.000001000.00000 77 D31 -0.06142 0.05696 0.000001000.00000 78 D32 -0.06352 0.05692 0.000001000.00000 79 D33 0.00821 0.03206 0.000001000.00000 80 D34 0.00611 0.03202 0.000001000.00000 81 D35 -0.05661 0.03715 0.000001000.00000 82 D36 -0.05871 0.03710 0.000001000.00000 83 D37 -0.06142 0.05696 0.000001000.00000 84 D38 0.00821 0.03206 0.000001000.00000 85 D39 -0.05661 0.03715 0.000001000.00000 86 D40 -0.06352 0.05692 0.000001000.00000 87 D41 0.00611 0.03202 0.000001000.00000 88 D42 -0.05871 0.03710 0.000001000.00000 RFO step: Lambda0=1.388007081D-02 Lambda=-1.17264582D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145205 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62401 0.00068 0.00000 0.00180 0.00180 2.62581 R2 5.94245 0.00017 0.00000 0.00098 0.00098 5.94343 R3 2.03308 0.00011 0.00000 0.00031 0.00031 2.03339 R4 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R5 2.62401 0.00068 0.00000 0.00180 0.00180 2.62581 R6 2.03313 -0.00004 0.00000 -0.00010 -0.00010 2.03302 R7 5.94245 0.00017 0.00000 0.00098 0.00098 5.94343 R8 2.03308 0.00011 0.00000 0.00031 0.00031 2.03339 R9 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R10 2.62401 0.00068 0.00000 0.00180 0.00180 2.62581 R11 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R12 2.03308 0.00011 0.00000 0.00031 0.00031 2.03339 R13 2.62401 0.00068 0.00000 0.00180 0.00180 2.62581 R14 2.03313 -0.00004 0.00000 -0.00010 -0.00010 2.03302 R15 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R16 2.03308 0.00011 0.00000 0.00031 0.00031 2.03339 A1 1.00876 -0.00035 0.00000 -0.00088 -0.00088 1.00788 A2 2.07668 0.00025 0.00000 0.00082 0.00082 2.07750 A3 2.07440 -0.00004 0.00000 -0.00071 -0.00071 2.07369 A4 2.45648 -0.00005 0.00000 -0.00102 -0.00102 2.45546 A5 1.69229 0.00019 0.00000 0.00152 0.00152 1.69382 A6 1.98670 -0.00011 0.00000 -0.00027 -0.00027 1.98644 A7 2.10148 -0.00001 0.00000 0.00038 0.00038 2.10186 A8 2.06346 0.00000 0.00000 -0.00037 -0.00037 2.06309 A9 2.06346 0.00000 0.00000 -0.00037 -0.00037 2.06309 A10 1.00876 -0.00035 0.00000 -0.00088 -0.00088 1.00788 A11 2.07668 0.00025 0.00000 0.00082 0.00082 2.07750 A12 2.07440 -0.00004 0.00000 -0.00071 -0.00071 2.07369 A13 2.45648 -0.00005 0.00000 -0.00102 -0.00102 2.45546 A14 1.69229 0.00019 0.00000 0.00152 0.00152 1.69382 A15 1.98670 -0.00011 0.00000 -0.00027 -0.00027 1.98644 A16 1.00876 -0.00035 0.00000 -0.00088 -0.00088 1.00788 A17 1.69229 0.00019 0.00000 0.00152 0.00152 1.69382 A18 2.45648 -0.00005 0.00000 -0.00102 -0.00102 2.45546 A19 2.07440 -0.00004 0.00000 -0.00071 -0.00071 2.07369 A20 2.07668 0.00025 0.00000 0.00082 0.00082 2.07750 A21 1.98670 -0.00011 0.00000 -0.00027 -0.00027 1.98644 A22 2.10148 -0.00001 0.00000 0.00038 0.00038 2.10186 A23 2.06346 0.00000 0.00000 -0.00037 -0.00037 2.06309 A24 2.06346 0.00000 0.00000 -0.00037 -0.00037 2.06309 A25 1.00876 -0.00035 0.00000 -0.00088 -0.00088 1.00788 A26 1.69229 0.00019 0.00000 0.00152 0.00152 1.69382 A27 2.45648 -0.00005 0.00000 -0.00102 -0.00102 2.45546 A28 2.07440 -0.00004 0.00000 -0.00071 -0.00071 2.07369 A29 2.07668 0.00025 0.00000 0.00082 0.00082 2.07750 A30 1.98670 -0.00011 0.00000 -0.00027 -0.00027 1.98644 D1 0.76296 0.00005 0.00000 -0.00019 -0.00019 0.76277 D2 -2.02303 0.00005 0.00000 0.00102 0.00102 -2.02201 D3 3.10534 -0.00015 0.00000 -0.00182 -0.00182 3.10351 D4 0.31935 -0.00015 0.00000 -0.00062 -0.00062 0.31873 D5 -0.62332 -0.00001 0.00000 -0.00220 -0.00220 -0.62552 D6 2.87388 -0.00001 0.00000 -0.00100 -0.00100 2.87288 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04991 0.00010 0.00000 0.00166 0.00166 1.05157 D9 -1.43606 0.00004 0.00000 0.00082 0.00082 -1.43524 D10 1.43606 -0.00004 0.00000 -0.00082 -0.00082 1.43524 D11 -0.65562 0.00006 0.00000 0.00084 0.00084 -0.65478 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04991 -0.00010 0.00000 -0.00166 -0.00166 -1.05157 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65562 -0.00006 0.00000 -0.00084 -0.00084 0.65478 D16 -0.76296 -0.00005 0.00000 0.00019 0.00019 -0.76277 D17 -3.10534 0.00015 0.00000 0.00182 0.00182 -3.10351 D18 0.62332 0.00001 0.00000 0.00220 0.00220 0.62552 D19 2.02303 -0.00005 0.00000 -0.00102 -0.00102 2.02201 D20 -0.31935 0.00015 0.00000 0.00062 0.00062 -0.31873 D21 -2.87388 0.00001 0.00000 0.00100 0.00100 -2.87288 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04991 -0.00010 0.00000 -0.00166 -0.00166 -1.05157 D24 1.43606 -0.00004 0.00000 -0.00082 -0.00082 1.43524 D25 -1.43606 0.00004 0.00000 0.00082 0.00082 -1.43524 D26 0.65562 -0.00006 0.00000 -0.00084 -0.00084 0.65478 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04991 0.00010 0.00000 0.00166 0.00166 1.05157 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65562 0.00006 0.00000 0.00084 0.00084 -0.65478 D31 0.76296 0.00005 0.00000 -0.00019 -0.00019 0.76277 D32 -2.02303 0.00005 0.00000 0.00102 0.00102 -2.02201 D33 -0.62332 -0.00001 0.00000 -0.00220 -0.00220 -0.62552 D34 2.87388 -0.00001 0.00000 -0.00100 -0.00100 2.87288 D35 3.10534 -0.00015 0.00000 -0.00182 -0.00182 3.10351 D36 0.31935 -0.00015 0.00000 -0.00062 -0.00062 0.31873 D37 -0.76296 -0.00005 0.00000 0.00019 0.00019 -0.76277 D38 0.62332 0.00001 0.00000 0.00220 0.00220 0.62552 D39 -3.10534 0.00015 0.00000 0.00182 0.00182 -3.10351 D40 2.02303 -0.00005 0.00000 -0.00102 -0.00102 2.02201 D41 -2.87388 0.00001 0.00000 0.00100 0.00100 -2.87288 D42 -0.31935 0.00015 0.00000 0.00062 0.00062 -0.31873 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.005151 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-5.864210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510055 0.424427 -0.112033 2 6 0 1.118033 -0.774329 0.471116 3 6 0 0.140920 -1.561133 -0.126337 4 6 0 -0.140920 1.561133 0.126337 5 6 0 -1.118033 0.774329 -0.471116 6 6 0 -1.510055 -0.424427 0.112033 7 1 0 2.243019 1.033229 0.387919 8 1 0 1.318123 -0.919843 1.518111 9 1 0 -1.318123 0.919843 -1.518111 10 1 0 -1.549271 -0.490494 1.183523 11 1 0 -2.243019 -1.033229 -0.387919 12 1 0 1.549271 0.490494 -1.183523 13 1 0 -0.170876 -2.467474 0.362699 14 1 0 0.100328 -1.610807 -1.198661 15 1 0 -0.100328 1.610807 1.198661 16 1 0 0.170876 2.467474 -0.362699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389518 0.000000 3 C 2.411884 1.389518 0.000000 4 C 2.018573 2.675484 3.145127 0.000000 5 C 2.675484 2.878564 2.675484 1.389518 0.000000 6 C 3.145127 2.675484 2.018573 2.411884 1.389518 7 H 1.076024 2.130676 3.378460 2.455662 3.478741 8 H 2.121619 1.075829 2.121619 3.197043 3.572407 9 H 3.197043 3.572407 3.197043 2.121619 1.075829 10 H 3.446016 2.775355 2.391390 2.703751 2.126869 11 H 4.035646 3.478741 2.455662 3.378460 2.130676 12 H 1.074242 2.126869 2.703751 2.391390 2.775355 13 H 3.378460 2.130676 1.076024 4.035646 3.478741 14 H 2.703751 2.126869 1.074242 3.446016 2.775355 15 H 2.391390 2.775355 3.446016 1.074242 2.126869 16 H 2.455662 3.478741 4.035646 1.076024 2.130676 6 7 8 9 10 6 C 0.000000 7 H 4.035646 0.000000 8 H 3.197043 2.438700 0.000000 9 H 2.121619 4.040735 4.421864 0.000000 10 H 1.074242 4.163674 2.918602 3.056355 0.000000 11 H 1.076024 4.999671 4.040735 2.438700 1.801465 12 H 3.446016 1.801465 3.056355 2.918602 4.020723 13 H 2.455662 4.252346 2.438700 4.040735 2.546011 14 H 2.391390 3.754902 3.056355 2.918602 3.106619 15 H 2.703751 2.546011 2.918602 3.056355 2.552476 16 H 3.378460 2.629499 4.040735 2.438700 3.754902 11 12 13 14 15 11 H 0.000000 12 H 4.163674 0.000000 13 H 2.629499 3.754902 0.000000 14 H 2.546011 2.552476 1.801465 0.000000 15 H 3.754902 3.106619 4.163674 4.020723 0.000000 16 H 4.252346 2.546011 4.999671 4.163674 1.801465 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 1.009287 -1.205942 2 6 0 -0.628429 1.294839 0.000000 3 6 0 0.000000 1.009287 1.205942 4 6 0 0.000000 -1.009287 -1.205942 5 6 0 0.628429 -1.294839 0.000000 6 6 0 0.000000 -1.009287 1.205942 7 1 0 -0.521488 1.206903 -2.126173 8 1 0 -1.697323 1.416797 0.000000 9 1 0 1.697323 -1.416797 0.000000 10 1 0 -1.065042 -1.130688 1.276238 11 1 0 0.521488 -1.206903 2.126173 12 1 0 1.065042 1.130688 -1.276238 13 1 0 -0.521488 1.206903 2.126173 14 1 0 1.065042 1.130688 1.276238 15 1 0 -1.065042 -1.130688 -1.276238 16 1 0 0.521488 -1.206903 -2.126173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915683 4.0378526 2.4738779 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 231.8101334182 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: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_transopt_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000240 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320820 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000081850 -0.000193307 0.000075263 2 6 -0.000115856 0.000080631 -0.000103058 3 6 0.000209266 -0.000008524 0.000076594 4 6 -0.000209266 0.000008524 -0.000076594 5 6 0.000115856 -0.000080631 0.000103058 6 6 -0.000081850 0.000193307 -0.000075263 7 1 -0.000027621 -0.000024274 0.000024651 8 1 0.000080292 -0.000055250 -0.000015949 9 1 -0.000080292 0.000055250 0.000015949 10 1 -0.000041680 -0.000051806 0.000013760 11 1 0.000027621 0.000024274 -0.000024651 12 1 0.000041680 0.000051806 -0.000013760 13 1 0.000012702 0.000034203 0.000025073 14 1 -0.000033509 -0.000057236 -0.000014546 15 1 0.000033509 0.000057236 0.000014546 16 1 -0.000012702 -0.000034203 -0.000025073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209266 RMS 0.000079818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217170 RMS 0.000069441 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 --- -0.00803 0.00457 0.00800 0.01387 0.01613 Eigenvalues --- 0.01984 0.01987 0.02003 0.02160 0.02319 Eigenvalues --- 0.02637 0.03394 0.03515 0.05583 0.06022 Eigenvalues --- 0.08287 0.08524 0.08744 0.10962 0.11209 Eigenvalues --- 0.11844 0.12518 0.13197 0.14958 0.14975 Eigenvalues --- 0.15392 0.18093 0.28338 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34460 Eigenvalues --- 0.34575 0.34597 0.34631 0.37305 0.39078 Eigenvalues --- 0.39078 0.478371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D5 D38 D33 D21 1 -0.31796 0.31796 -0.31796 0.31796 -0.22355 D6 D41 D34 D37 D31 1 0.22355 -0.22355 0.22355 -0.18580 0.18580 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9717 Tangent TS vect // Eig F Eigenval 1 R1 0.02950 -0.00644 0.00000 0.01387 2 R2 -0.65782 0.63274 0.00000 0.00457 3 R3 0.00178 0.00000 0.00000 0.00800 4 R4 0.00131 0.00000 -0.00015 -0.00803 5 R5 -0.02950 0.00644 0.00000 0.01613 6 R6 0.00000 0.00000 0.00003 0.01984 7 R7 0.65782 -0.63274 0.00000 0.01987 8 R8 -0.00178 0.00000 0.00000 0.02003 9 R9 -0.00131 0.00000 0.00000 0.02160 10 R10 -0.02950 0.00644 -0.00009 0.02319 11 R11 -0.00131 0.00000 0.00000 0.02637 12 R12 -0.00178 0.00000 0.00000 0.03394 13 R13 0.02950 -0.00644 0.00000 0.03515 14 R14 0.00000 0.00000 0.00024 0.05583 15 R15 0.00131 0.00000 0.00000 0.06022 16 R16 0.00178 0.00000 0.00000 0.08287 17 A1 0.07362 -0.07427 0.00007 0.08524 18 A2 -0.00139 -0.01928 0.00000 0.08744 19 A3 -0.01410 -0.00116 0.00000 0.10962 20 A4 -0.01437 0.02100 -0.00019 0.11209 21 A5 0.00684 0.01800 0.00000 0.11844 22 A6 -0.01691 0.01972 0.00000 0.12518 23 A7 0.00000 0.00000 0.00006 0.13197 24 A8 0.01057 0.00021 0.00000 0.14958 25 A9 -0.01057 -0.00021 0.00000 0.14975 26 A10 -0.07362 0.07427 0.00000 0.15392 27 A11 0.00139 0.01928 0.00000 0.18093 28 A12 0.01410 0.00116 0.00006 0.28338 29 A13 0.01437 -0.02100 0.00000 0.34437 30 A14 -0.00684 -0.01800 0.00000 0.34437 31 A15 0.01691 -0.01972 0.00000 0.34437 32 A16 -0.07362 0.07427 0.00000 0.34441 33 A17 -0.00684 -0.01800 0.00000 0.34441 34 A18 0.01437 -0.02100 0.00000 0.34441 35 A19 0.01410 0.00116 0.00000 0.34460 36 A20 0.00139 0.01928 -0.00003 0.34575 37 A21 0.01691 -0.01972 0.00000 0.34597 38 A22 0.00000 0.00000 0.00002 0.34631 39 A23 -0.01057 -0.00021 0.00000 0.37305 40 A24 0.01057 0.00021 0.00000 0.39078 41 A25 0.07362 -0.07427 0.00000 0.39078 42 A26 0.00684 0.01800 -0.00054 0.47837 43 A27 -0.01437 0.02100 0.000001000.00000 44 A28 -0.01410 -0.00116 0.000001000.00000 45 A29 -0.00139 -0.01928 0.000001000.00000 46 A30 -0.01691 0.01972 0.000001000.00000 47 D1 0.06138 -0.05696 0.000001000.00000 48 D2 0.06349 -0.05691 0.000001000.00000 49 D3 0.05657 -0.03730 0.000001000.00000 50 D4 0.05869 -0.03726 0.000001000.00000 51 D5 -0.00817 -0.03214 0.000001000.00000 52 D6 -0.00606 -0.03210 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03751 -0.00300 0.000001000.00000 55 D9 0.08887 -0.12679 0.000001000.00000 56 D10 -0.08887 0.12679 0.000001000.00000 57 D11 -0.05136 0.12379 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03751 0.00300 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05136 -0.12379 0.000001000.00000 62 D16 0.06138 -0.05696 0.000001000.00000 63 D17 0.05657 -0.03730 0.000001000.00000 64 D18 -0.00817 -0.03214 0.000001000.00000 65 D19 0.06349 -0.05691 0.000001000.00000 66 D20 0.05869 -0.03726 0.000001000.00000 67 D21 -0.00606 -0.03210 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03751 -0.00300 0.000001000.00000 70 D24 0.08887 -0.12679 0.000001000.00000 71 D25 -0.08887 0.12679 0.000001000.00000 72 D26 -0.05136 0.12379 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03751 0.00300 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05136 -0.12379 0.000001000.00000 77 D31 -0.06138 0.05696 0.000001000.00000 78 D32 -0.06349 0.05691 0.000001000.00000 79 D33 0.00817 0.03214 0.000001000.00000 80 D34 0.00606 0.03210 0.000001000.00000 81 D35 -0.05657 0.03730 0.000001000.00000 82 D36 -0.05869 0.03726 0.000001000.00000 83 D37 -0.06138 0.05696 0.000001000.00000 84 D38 0.00817 0.03214 0.000001000.00000 85 D39 -0.05657 0.03730 0.000001000.00000 86 D40 -0.06349 0.05691 0.000001000.00000 87 D41 0.00606 0.03210 0.000001000.00000 88 D42 -0.05869 0.03726 0.000001000.00000 RFO step: Lambda0=1.386551388D-02 Lambda= 5.91407669D-07. Inconsistency: ModMin= 2 Eigenvalue= 4.56675994D-03. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Oct 13 13:35:25 2015. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1