Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2452. 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=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst 2_opt+freq_e.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 -2.99927 0.20314 -0.15033 C -1.87946 -0.44093 0.18049 C -0.56029 0.21211 0.49019 C 0.56029 -0.21211 -0.49019 C 1.87946 0.44093 -0.18049 C 2.99927 -0.20314 0.15033 H -3.92243 -0.32674 -0.36993 H -1.89034 -1.53181 0.22568 H 1.89034 1.53181 -0.22568 H 3.0372 -1.28934 0.21012 H 3.92243 0.32674 0.36993 H -3.0372 1.28934 -0.21011 H -0.24375 -0.05366 1.50928 H -0.67323 1.30408 0.47053 H 0.67323 -1.30408 -0.47053 H 0.24375 0.05366 -1.50928 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18486 -0.74675 -0.86081 C 1.50404 -0.09371 -0.55111 C 2.62384 -0.73778 -0.22028 C -3.37469 -0.3315 -0.52095 C -2.25489 -0.97557 -0.19013 C -0.93571 -0.32253 0.11958 H -0.13167 -0.48097 -1.8799 H 1.51491 0.99717 -0.5963 H -2.26577 -2.06645 -0.14494 H -1.04866 0.76944 0.09992 H -0.61918 -0.5883 1.13866 H 0.2978 -1.83872 -0.84115 H 3.547 -0.2079 -0.00068 H 2.66177 -1.82398 -0.1605 H -3.41262 0.75471 -0.58073 H -4.29785 -0.86138 -0.74055 Iteration 1 RMS(Cart)= 0.14461862 RMS(Int)= 1.09133529 Iteration 2 RMS(Cart)= 0.13075708 RMS(Int)= 1.04930503 Iteration 3 RMS(Cart)= 0.11065795 RMS(Int)= 1.01590087 Iteration 4 RMS(Cart)= 0.09196102 RMS(Int)= 0.99108483 Iteration 5 RMS(Cart)= 0.07292514 RMS(Int)= 0.97198597 Iteration 6 RMS(Cart)= 0.06519434 RMS(Int)= 0.95695968 Iteration 7 RMS(Cart)= 0.05935447 RMS(Int)= 0.94538325 Iteration 8 RMS(Cart)= 0.05457867 RMS(Int)= 0.93623200 Iteration 9 RMS(Cart)= 0.05167795 RMS(Int)= 0.92897884 Iteration 10 RMS(Cart)= 0.04901941 RMS(Int)= 0.92279921 Iteration 11 RMS(Cart)= 0.05566736 RMS(Int)= 0.90211407 Iteration 12 RMS(Cart)= 0.04470530 RMS(Int)= 0.89016511 Iteration 13 RMS(Cart)= 0.04931887 RMS(Int)= 0.86136652 Iteration 14 RMS(Cart)= 0.04501322 RMS(Int)= 0.84344516 Iteration 15 RMS(Cart)= 0.04210669 RMS(Int)= 0.83213212 Iteration 16 RMS(Cart)= 0.03961786 RMS(Int)= 0.82464406 Iteration 17 RMS(Cart)= 0.02461379 RMS(Int)= 0.81954413 Iteration 18 RMS(Cart)= 0.00809924 RMS(Int)= 0.81587275 Iteration 19 RMS(Cart)= 0.00520963 RMS(Int)= 0.81301236 Iteration 20 RMS(Cart)= 0.00389648 RMS(Int)= 0.81072782 Iteration 21 RMS(Cart)= 0.00308412 RMS(Int)= 0.80888256 Iteration 22 RMS(Cart)= 0.00249069 RMS(Int)= 0.80738446 Iteration 23 RMS(Cart)= 0.00202596 RMS(Int)= 0.80616529 Iteration 24 RMS(Cart)= 0.00165225 RMS(Int)= 0.80517195 Iteration 25 RMS(Cart)= 0.00134873 RMS(Int)= 0.80436210 Iteration 26 RMS(Cart)= 0.00110130 RMS(Int)= 0.80370161 Iteration 27 RMS(Cart)= 0.00089933 RMS(Int)= 0.80316281 Iteration 28 RMS(Cart)= 0.00073438 RMS(Int)= 0.80272320 Iteration 29 RMS(Cart)= 0.00059967 RMS(Int)= 0.80236449 Iteration 30 RMS(Cart)= 0.00048964 RMS(Int)= 0.80207176 Iteration 31 RMS(Cart)= 0.00039979 RMS(Int)= 0.80183286 Iteration 32 RMS(Cart)= 0.00032641 RMS(Int)= 0.80163789 Iteration 33 RMS(Cart)= 0.00026650 RMS(Int)= 0.80147875 Iteration 34 RMS(Cart)= 0.00021757 RMS(Int)= 0.80134886 Iteration 35 RMS(Cart)= 0.00017763 RMS(Int)= 0.80124284 Iteration 36 RMS(Cart)= 0.00014501 RMS(Int)= 0.80115630 Iteration 37 RMS(Cart)= 0.00011839 RMS(Int)= 0.80108566 Iteration 38 RMS(Cart)= 0.00009665 RMS(Int)= 0.80102799 Iteration 39 RMS(Cart)= 0.00007890 RMS(Int)= 0.80098092 Iteration 40 RMS(Cart)= 0.00006441 RMS(Int)= 0.80094250 Iteration 41 RMS(Cart)= 0.00005258 RMS(Int)= 0.80091114 Iteration 42 RMS(Cart)= 0.00004293 RMS(Int)= 0.80088553 Iteration 43 RMS(Cart)= 0.00003504 RMS(Int)= 0.80086463 Iteration 44 RMS(Cart)= 0.00002861 RMS(Int)= 0.80084757 Iteration 45 RMS(Cart)= 0.00002335 RMS(Int)= 0.80083364 Iteration 46 RMS(Cart)= 0.00001906 RMS(Int)= 0.80082228 Iteration 47 RMS(Cart)= 0.00001556 RMS(Int)= 0.80081299 Iteration 48 RMS(Cart)= 0.00001270 RMS(Int)= 0.80080542 Iteration 49 RMS(Cart)= 0.00001037 RMS(Int)= 0.80079923 Iteration 50 RMS(Cart)= 0.00000847 RMS(Int)= 0.80079418 Iteration 51 RMS(Cart)= 0.00000691 RMS(Int)= 0.80079006 Iteration 52 RMS(Cart)= 0.00000564 RMS(Int)= 0.80078670 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.80078395 Iteration 54 RMS(Cart)= 0.00000376 RMS(Int)= 0.80078171 Iteration 55 RMS(Cart)= 0.00000307 RMS(Int)= 0.80077988 Iteration 56 RMS(Cart)= 0.00000251 RMS(Int)= 0.80077839 Iteration 57 RMS(Cart)= 0.00000205 RMS(Int)= 0.80077717 Iteration 58 RMS(Cart)= 0.00000167 RMS(Int)= 0.80077617 Iteration 59 RMS(Cart)= 0.00000136 RMS(Int)= 0.80077536 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.80077469 Iteration 61 RMS(Cart)= 0.00000091 RMS(Int)= 0.80077415 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.80077371 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.80077335 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80077305 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80077281 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.80077262 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.80077246 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80077233 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80077222 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.80077213 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7283 0.1613 0.2083 1.2916 2 11.3758 7.1146 -4.2251 -4.2611 1.0085 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7283 -0.1613 -0.1143 0.7084 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1146 4.2251 4.1890 0.9915 8 2.0782 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 0.4912 0.9625 0.7376 0.4713 0.6389 18 2.1270 1.9070 -0.1055 -0.2199 2.0843 19 2.1233 2.2736 -0.1039 0.1503 -1.4456 20 2.5385 2.1736 -0.3251 -0.3649 1.1225 21 1.6758 1.6318 0.1186 -0.0440 -0.3709 22 2.0329 2.1025 -0.0857 0.0697 -0.8127 23 2.1869 2.2112 0.0000 0.0244 24 2.0765 1.9860 -0.0284 -0.0906 3.1856 25 2.0197 1.9860 0.0284 -0.0337 -1.1856 26 1.9665 0.9625 -0.7376 -1.0040 1.3611 27 1.9159 1.9070 0.1055 -0.0089 -0.0843 28 1.9155 2.2736 0.1039 0.3582 3.4456 29 1.8884 2.1736 0.3251 0.2852 0.8775 30 1.9131 1.6318 -0.1186 -0.2813 2.3709 31 1.8614 2.1025 0.0857 0.2411 2.8127 32 1.9665 0.9625 -0.7376 -1.0040 1.3611 33 1.9131 1.6318 -0.1186 -0.2813 2.3709 34 1.8884 2.1736 0.3251 0.2852 0.8775 35 1.9155 2.2736 0.1039 0.3582 3.4456 36 1.9159 1.9070 0.1055 -0.0089 -0.0843 37 1.8614 2.1025 0.0857 0.2411 2.8127 38 2.1869 2.2112 0.0000 0.0244 39 2.0197 1.9860 0.0284 -0.0337 -1.1856 40 2.0765 1.9860 -0.0284 -0.0906 3.1856 41 0.4912 0.9625 0.7376 0.4713 0.6389 42 1.6758 1.6318 0.1186 -0.0440 -0.3709 43 2.5385 2.1736 -0.3251 -0.3649 1.1225 44 2.1233 2.2736 -0.1039 0.1503 -1.4456 45 2.1270 1.9070 -0.1055 -0.2199 2.0843 46 2.0329 2.1025 -0.0857 0.0697 -0.8127 47 0.4576 1.0764 0.8061 0.6188 0.7677 48 -2.6701 -1.5666 0.8059 1.1034 1.3693 49 3.1343 -3.1256 -2.6210 -6.2599 2.3884 50 0.0066 0.5145 0.5204 0.5079 0.9760 51 -0.0122 0.0207 -0.0275 0.0329 -1.1960 52 -3.1399 -2.6224 3.1139 0.5175 0.1662 53 3.1416 3.1416 0.0000 0.0000 54 0.3979 0.7279 0.3027 0.3299 1.0901 55 -2.4056 -1.5621 0.6927 0.8435 1.2177 56 2.4056 1.5621 -0.6927 -0.8435 1.2177 57 -0.3381 -0.8517 -0.3900 -0.5136 1.3167 58 -3.1416 -3.1416 0.0000 0.0000 59 -0.3979 -0.7279 -0.3027 -0.3299 1.0901 60 3.1416 3.1416 0.0000 0.0000 61 0.3381 0.8517 0.3900 0.5136 1.3167 62 -2.0697 -1.0764 0.8061 0.9933 1.2323 63 2.1077 3.1256 -2.6210 1.0179 -0.3884 64 0.0673 -0.0207 -0.0275 -0.0879 3.1962 65 1.0583 1.5666 0.8059 0.5083 0.6307 66 -1.0474 -0.5145 0.5204 0.5329 1.0240 67 -3.0879 2.6224 3.1139 5.7102 1.8338 68 3.1416 3.1416 0.0000 0.0000 69 -1.0033 -0.7279 0.3027 0.2754 0.9099 70 1.0201 1.5621 0.6927 0.5419 0.7823 71 -1.0201 -1.5621 -0.6927 -0.5419 0.7823 72 1.1182 0.8517 -0.3900 -0.2665 0.6833 73 -3.1416 -3.1416 0.0000 0.0000 74 1.0033 0.7279 -0.3027 -0.2754 0.9099 75 3.1416 3.1416 0.0000 0.0000 76 -1.1182 -0.8517 0.3900 0.2665 0.6833 77 2.0697 1.0764 -0.8061 -0.9933 1.2323 78 -1.0583 -1.5666 -0.8059 -0.5083 0.6307 79 -0.0673 0.0207 0.0275 0.0879 3.1960 80 3.0879 -2.6224 -3.1139 -5.7102 1.8338 81 -2.1077 -3.1256 2.6210 -1.0179 -0.3884 82 1.0474 0.5145 -0.5204 -0.5329 1.0240 83 -0.4576 -1.0764 -0.8061 -0.6188 0.7677 84 0.0122 -0.0207 0.0275 -0.0329 -1.1962 85 -3.1343 3.1256 2.6210 6.2599 2.3884 86 2.6701 1.5666 -0.8059 -1.1034 1.3693 87 3.1399 2.6224 -3.1139 -0.5175 0.1662 88 -0.0066 -0.5145 -0.5204 -0.5079 0.9760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7649 6.0198 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4437 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 6.0198 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4437 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) 55.1445 28.1435 112.6706 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.264 121.8653 109.7736 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.2682 121.6586 109.7473 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5387 145.4453 108.1964 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.4957 96.0165 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.4672 116.4755 106.6517 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6944 125.2992 125.2991 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7886 118.9769 115.7196 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.7886 115.7196 118.9769 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.1447 112.6706 28.1435 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.2641 109.7736 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2682 109.7473 121.6586 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5386 108.1964 145.4453 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.4956 109.611 96.0164 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.4672 106.6517 116.4755 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.1445 112.6706 28.1435 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.4957 109.611 96.0165 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5387 108.1964 145.4453 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.2682 109.7473 121.6586 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.264 109.7736 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.4672 106.6517 116.4755 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6944 125.2991 125.2992 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7886 115.7196 118.9769 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.7886 118.9769 115.7196 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.1447 28.1435 112.6706 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.4956 96.0164 109.611 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5386 145.4453 108.1964 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.2682 121.6586 109.7473 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.2641 121.8653 109.7736 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.4672 116.4755 106.6517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.6721 26.2173 118.5863 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.7618 -152.9845 -60.6386 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0865 179.5803 -120.7636 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.4797 0.3785 60.0116 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.1832 -0.7017 -3.8535 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -150.2506 -179.9035 176.9216 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.9998 179.9996 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.7029 22.7985 57.4836 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.5001 -137.8309 -58.4503 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.4999 137.8306 58.4503 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.797 -19.3706 -64.0661 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -180.0 -179.9999 -180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.7032 -22.799 -57.4836 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 179.9999 179.9998 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.7969 19.3705 64.0661 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.6723 -118.5865 -26.2175 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 179.0864 120.7633 -179.5803 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.1833 3.8533 0.7017 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.7616 60.6384 152.9842 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.4798 -60.0117 -0.3785 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.2506 -176.9217 179.9034 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 179.9998 180.0 179.9996 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.7032 -57.4836 -22.799 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.4999 58.4503 137.8306 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.5001 -58.4503 -137.8309 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.7969 64.0661 19.3705 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -180.0 -180.0 -179.9999 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.7029 57.4836 22.7985 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 179.9999 180.0 179.9998 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.797 -64.0661 -19.3706 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.6721 118.5863 26.2173 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.7618 -60.6386 -152.9845 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.1832 -3.8535 -0.7017 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -150.2506 176.9216 -179.9035 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -179.0865 -120.7636 179.5803 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.4797 60.0116 0.3785 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.6723 -26.2175 -118.5865 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.1833 0.7017 3.8533 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 179.0864 -179.5803 120.7633 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.7616 152.9842 60.6384 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.2506 179.9034 -176.9217 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.4798 -0.3785 -60.0117 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 -1.846373 0.193981 -0.311260 2 6 0 -1.264708 -0.330556 0.901545 3 6 0 -0.381792 0.366468 1.806524 4 6 0 0.381796 -0.366471 -1.806526 5 6 0 1.264708 0.330556 -0.901545 6 6 0 1.846369 -0.193978 0.311264 7 1 0 -2.481903 -0.570348 -0.766406 8 1 0 -1.115720 -1.412109 0.886599 9 1 0 1.115718 1.412108 -0.886602 10 1 0 1.731780 -1.173063 0.783950 11 1 0 2.481897 0.570352 0.766410 12 1 0 -1.731786 1.173067 -0.783946 13 1 0 -0.125997 -0.292887 2.640235 14 1 0 0.024994 1.379967 1.756356 15 1 0 -0.024987 -1.379971 -1.756359 16 1 0 0.126003 0.292883 -2.640238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443735 0.000000 3 C 2.580651 1.443735 0.000000 4 C 2.741289 3.169529 3.764889 0.000000 5 C 3.169529 3.175869 3.169524 1.443735 0.000000 6 C 3.764889 3.169524 2.741277 2.580651 1.443735 7 H 1.093277 2.078731 3.450805 3.053553 3.855772 8 H 2.132662 1.091869 2.132662 3.254049 3.449750 9 H 3.254049 3.449750 3.254047 2.132662 1.091869 10 H 3.983902 3.114898 2.807668 3.030448 2.306496 11 H 4.476265 3.855768 3.053542 3.450806 2.078732 12 H 1.093239 2.306496 3.030448 2.807682 3.114904 13 H 3.450806 2.078732 1.093277 4.476265 3.855768 14 H 3.030448 2.306496 1.093239 3.983902 3.114898 15 H 2.807682 3.114904 3.983904 1.093239 2.306496 16 H 3.053553 3.855772 4.476266 1.093277 2.078731 6 7 8 9 10 6 C 0.000000 7 H 4.476266 0.000000 8 H 3.254047 2.303789 0.000000 9 H 2.132662 4.109435 4.012450 0.000000 10 H 1.093239 4.530121 2.859359 3.139011 0.000000 11 H 1.093277 5.318837 4.109433 2.303790 1.898020 12 H 3.983904 1.898020 3.139011 2.859363 4.467540 13 H 3.053542 4.151202 2.303790 4.109433 2.769809 14 H 2.807668 4.056179 3.139011 2.859359 3.221282 15 H 3.030448 2.769824 2.859363 3.139011 3.095515 16 H 3.450805 3.325295 4.109435 2.303789 4.056179 11 12 13 14 15 11 H 0.000000 12 H 4.530120 0.000000 13 H 3.325283 4.056179 0.000000 14 H 2.769809 3.095515 1.898020 0.000000 15 H 4.056179 3.221296 4.530120 4.467540 0.000000 16 H 4.151202 2.769824 5.318837 4.530121 1.898020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 1.370644 -1.290325 2 6 0 -0.642484 1.452154 0.000000 3 6 0 -0.000001 1.370639 1.290326 4 6 0 -0.000001 -1.370644 -1.290325 5 6 0 0.642484 -1.452154 0.000000 6 6 0 0.000001 -1.370639 1.290326 7 1 0 -0.752357 1.482685 -2.075601 8 1 0 -1.676610 1.101780 -0.000002 9 1 0 1.676610 -1.101780 -0.000002 10 1 0 -1.051740 -1.219839 1.547758 11 1 0 0.752360 -1.482677 2.075601 12 1 0 1.051743 1.219846 -1.547757 13 1 0 -0.752360 1.482677 2.075601 14 1 0 1.051740 1.219839 1.547758 15 1 0 -1.051743 -1.219846 -1.547757 16 1 0 0.752357 -1.482685 -2.075601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0545249 2.8013221 1.8742390 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4469432833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 9.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.500959695 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19016 -11.18985 -11.18938 -11.18922 -11.18283 Alpha occ. eigenvalues -- -11.18252 -1.04915 -1.02592 -0.91543 -0.88799 Alpha occ. eigenvalues -- -0.74682 -0.74424 -0.62367 -0.62239 -0.61097 Alpha occ. eigenvalues -- -0.59911 -0.52416 -0.51081 -0.50664 -0.49940 Alpha occ. eigenvalues -- -0.41988 -0.32868 -0.23079 Alpha virt. eigenvalues -- 0.05430 0.17447 0.22117 0.25887 0.28479 Alpha virt. eigenvalues -- 0.28680 0.32511 0.33577 0.34735 0.35258 Alpha virt. eigenvalues -- 0.38464 0.38747 0.43319 0.49077 0.49356 Alpha virt. eigenvalues -- 0.55616 0.56700 0.86290 0.86545 0.93873 Alpha virt. eigenvalues -- 0.94055 0.97891 0.99887 1.00737 1.01282 Alpha virt. eigenvalues -- 1.04920 1.05350 1.09987 1.10235 1.16321 Alpha virt. eigenvalues -- 1.18915 1.24093 1.28034 1.28890 1.32187 Alpha virt. eigenvalues -- 1.32658 1.32891 1.36151 1.36189 1.40536 Alpha virt. eigenvalues -- 1.41060 1.53708 1.53890 1.54482 1.56334 Alpha virt. eigenvalues -- 1.64329 1.78542 1.89048 1.99055 2.20250 Alpha virt. eigenvalues -- 2.22398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290241 0.434461 -0.071479 0.067699 -0.009181 -0.007087 2 C 0.434461 5.185560 0.434459 -0.009181 -0.018903 -0.009182 3 C -0.071479 0.434459 5.290242 -0.007087 -0.009182 0.067700 4 C 0.067699 -0.009181 -0.007087 5.290241 0.434461 -0.071479 5 C -0.009181 -0.018903 -0.009182 0.434461 5.185560 0.434459 6 C -0.007087 -0.009182 0.067700 -0.071479 0.434459 5.290242 7 H 0.384650 -0.063883 0.002800 -0.000293 0.000042 -0.000003 8 H -0.048775 0.402501 -0.048775 0.000445 0.000319 0.000445 9 H 0.000445 0.000319 0.000445 -0.048775 0.402501 -0.048775 10 H 0.000023 0.000367 -0.000133 0.000023 -0.028281 0.381209 11 H -0.000003 0.000042 -0.000293 0.002800 -0.063883 0.384650 12 H 0.381209 -0.028281 0.000023 -0.000133 0.000367 0.000023 13 H 0.002800 -0.063883 0.384650 -0.000003 0.000042 -0.000293 14 H 0.000023 -0.028281 0.381209 0.000023 0.000367 -0.000133 15 H -0.000133 0.000367 0.000023 0.381209 -0.028281 0.000023 16 H -0.000293 0.000042 -0.000003 0.384650 -0.063883 0.002800 7 8 9 10 11 12 1 C 0.384650 -0.048775 0.000445 0.000023 -0.000003 0.381209 2 C -0.063883 0.402501 0.000319 0.000367 0.000042 -0.028281 3 C 0.002800 -0.048775 0.000445 -0.000133 -0.000293 0.000023 4 C -0.000293 0.000445 -0.048775 0.000023 0.002800 -0.000133 5 C 0.000042 0.000319 0.402501 -0.028281 -0.063883 0.000367 6 C -0.000003 0.000445 -0.048775 0.381209 0.384650 0.000023 7 H 0.490581 -0.002351 -0.000003 -0.000001 0.000000 -0.019766 8 H -0.002351 0.478111 0.000014 0.000297 -0.000003 0.001642 9 H -0.000003 0.000014 0.478111 0.001642 -0.002351 0.000297 10 H -0.000001 0.000297 0.001642 0.437407 -0.019766 0.000002 11 H 0.000000 -0.000003 -0.002351 -0.019766 0.490581 -0.000001 12 H -0.019766 0.001642 0.000297 0.000002 -0.000001 0.437407 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 -0.000293 2 C -0.063883 -0.028281 0.000367 0.000042 3 C 0.384650 0.381209 0.000023 -0.000003 4 C -0.000003 0.000023 0.381209 0.384650 5 C 0.000042 0.000367 -0.028281 -0.063883 6 C -0.000293 -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 0.490581 -0.019766 -0.000001 0.000000 14 H -0.019766 0.437407 0.000002 -0.000001 15 H -0.000001 0.000002 0.437407 -0.019766 16 H 0.000000 -0.000001 -0.019766 0.490581 Mulliken charges: 1 1 C -0.424600 2 C -0.236527 3 C -0.424601 4 C -0.424600 5 C -0.236527 6 C -0.424601 7 H 0.208173 8 H 0.216545 9 H 0.216545 10 H 0.226418 11 H 0.208174 12 H 0.226418 13 H 0.208174 14 H 0.226418 15 H 0.226418 16 H 0.208173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009991 2 C -0.019982 3 C 0.009991 4 C 0.009991 5 C -0.019982 6 C 0.009991 Electronic spatial extent (au): = 701.4949 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= -35.2065 YY= -47.8220 ZZ= -36.2589 XY= 0.4031 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5560 YY= -8.0595 ZZ= 3.5035 XY= 0.4031 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= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.0685 YYYY= -584.5912 ZZZZ= -360.5329 XXXY= 38.8146 XXXZ= 0.0000 YYYX= 42.9280 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.6312 XXZZ= -69.3249 YYZZ= -145.5753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2114 N-N= 2.114469432833D+02 E-N=-9.599673057147D+02 KE= 2.300115008686D+02 Symmetry A KE= 1.155234690349D+02 Symmetry B KE= 1.144880318337D+02 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 0.037537633 -0.046966793 0.019858057 2 6 0.037300385 0.067765953 -0.031315899 3 6 -0.001575517 -0.051572874 -0.036701215 4 6 0.001576592 0.051573458 0.036701345 5 6 -0.037301336 -0.067766065 0.031314523 6 6 -0.037537851 0.046966310 -0.019856947 7 1 0.005225788 0.019127969 -0.008871525 8 1 -0.024500055 0.008470165 0.016253426 9 1 0.024500098 -0.008470160 -0.016253364 10 1 0.010589964 0.010052754 -0.022127179 11 1 -0.005225732 -0.019128003 0.008871445 12 1 -0.010589695 -0.010052846 0.022127099 13 1 0.008671769 0.019533859 -0.003888455 14 1 -0.023616298 -0.011586926 0.003291022 15 1 0.023616121 0.011587029 -0.003290809 16 1 -0.008671867 -0.019533830 0.003888475 ------------------------------------------------------------------- Cartesian Forces: Max 0.067766065 RMS 0.027589497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034875256 RMS 0.012504267 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 0.02132 0.02233 0.02252 0.02316 Eigenvalues --- 0.02905 0.02926 0.03131 0.03523 0.06130 Eigenvalues --- 0.06813 0.10378 0.10510 0.10692 0.11399 Eigenvalues --- 0.11959 0.12652 0.13627 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 0.34598 0.34598 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 D24 D10 D9 1 0.22763 0.22763 0.22334 0.22334 0.22334 D25 D7 D22 D11 D30 1 0.22334 0.21905 0.21905 0.21882 0.21882 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03814 -0.03814 0.00000 0.01700 2 R2 -0.65941 0.65941 0.00000 0.00949 3 R3 0.00178 -0.00178 -0.01487 0.00990 4 R4 0.00131 -0.00131 -0.01523 0.01633 5 R5 -0.03814 0.03814 0.00000 0.01639 6 R6 0.00000 0.00000 0.00000 0.00421 7 R7 0.65941 -0.65941 -0.00674 0.02132 8 R8 -0.00178 0.00178 0.00000 0.02233 9 R9 -0.00131 0.00131 0.00000 0.02252 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 0.03131 14 R14 0.00000 0.00000 0.00000 0.03523 15 R15 0.00131 -0.00131 -0.02558 0.06130 16 R16 0.00178 -0.00178 0.00000 0.06813 17 A1 0.07939 -0.07939 0.00000 0.10378 18 A2 0.00901 -0.00901 0.00000 0.10510 19 A3 0.00662 -0.00662 0.01667 0.10692 20 A4 -0.01325 0.01325 0.00000 0.11399 21 A5 -0.01056 0.01056 0.00000 0.11959 22 A6 -0.01540 0.01540 0.00000 0.12652 23 A7 0.00000 0.00000 -0.00731 0.13627 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 0.01325 -0.01325 0.00000 0.34436 30 A14 0.01056 -0.01056 -0.00899 0.34437 31 A15 0.01540 -0.01540 0.00000 0.34437 32 A16 -0.07939 0.07939 -0.00899 0.34437 33 A17 0.01056 -0.01056 0.00000 0.34441 34 A18 0.01325 -0.01325 -0.01392 0.34441 35 A19 -0.00662 0.00662 0.00000 0.34441 36 A20 -0.00901 0.00901 -0.01392 0.34441 37 A21 0.01540 -0.01540 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00845 0.34598 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 -0.01056 0.01056 0.00000 0.39078 43 A27 -0.01325 0.01325 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 0.07262 -0.07262 0.000001000.00000 49 D3 0.04863 -0.04863 0.000001000.00000 50 D4 0.05189 -0.05189 0.000001000.00000 51 D5 -0.01138 0.01138 0.000001000.00000 52 D6 -0.00813 0.00813 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03515 -0.03515 0.000001000.00000 55 D9 0.07590 -0.07590 0.000001000.00000 56 D10 -0.07589 0.07589 0.000001000.00000 57 D11 -0.04074 0.04074 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 0.04074 -0.04074 0.000001000.00000 62 D16 0.06937 -0.06937 0.000001000.00000 63 D17 0.04863 -0.04863 0.000001000.00000 64 D18 -0.01138 0.01138 0.000001000.00000 65 D19 0.07262 -0.07262 0.000001000.00000 66 D20 0.05189 -0.05189 0.000001000.00000 67 D21 -0.00813 0.00813 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 -0.07590 0.07590 0.000001000.00000 72 D26 -0.04074 0.04074 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 0.04074 -0.04074 0.000001000.00000 77 D31 -0.06937 0.06937 0.000001000.00000 78 D32 -0.07262 0.07262 0.000001000.00000 79 D33 0.01138 -0.01138 0.000001000.00000 80 D34 0.00813 -0.00813 0.000001000.00000 81 D35 -0.04863 0.04863 0.000001000.00000 82 D36 -0.05189 0.05189 0.000001000.00000 83 D37 -0.06937 0.06937 0.000001000.00000 84 D38 0.01138 -0.01138 0.000001000.00000 85 D39 -0.04863 0.04863 0.000001000.00000 86 D40 -0.07262 0.07262 0.000001000.00000 87 D41 0.00813 -0.00813 0.000001000.00000 88 D42 -0.05189 0.05189 0.000001000.00000 RFO step: Lambda0=1.700156209D-02 Lambda=-2.72627987D-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)= 0.04852404 RMS(Int)= 0.00097399 Iteration 2 RMS(Cart)= 0.00098365 RMS(Int)= 0.00020971 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00020971 ClnCor: largest displacement from symmetrization is 1.64D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72826 -0.03488 0.00000 -0.03625 -0.03646 2.69180 R2 7.11461 -0.02879 0.00000 -0.18342 -0.18340 6.93121 R3 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R4 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R5 2.72826 -0.03487 0.00000 -0.03623 -0.03645 2.69182 R6 2.06333 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R7 7.11461 -0.02879 0.00000 -0.18372 -0.18340 6.93121 R8 2.06599 -0.01272 0.00000 -0.01114 -0.01104 2.05495 R9 2.06592 -0.01968 0.00000 -0.01723 -0.01724 2.04869 R10 2.72826 -0.03488 0.00000 -0.03623 -0.03646 2.69180 R11 2.06592 -0.01968 0.00000 -0.01723 -0.01723 2.04869 R12 2.06599 -0.01272 0.00000 -0.01114 -0.01114 2.05486 R13 2.72826 -0.03487 0.00000 -0.03625 -0.03645 2.69182 R14 2.06333 -0.01196 0.00000 -0.01043 -0.01043 2.05291 R15 2.06592 -0.01968 0.00000 -0.01723 -0.01724 2.04869 R16 2.06599 -0.01272 0.00000 -0.01114 -0.01104 2.05495 A1 0.96245 0.00179 0.00000 -0.01294 -0.01298 0.94948 A2 1.90702 0.01238 0.00000 0.04267 0.04257 1.94959 A3 2.27361 -0.00906 0.00000 -0.03440 -0.03455 2.23906 A4 2.17361 0.00576 0.00000 0.01338 0.01351 2.18713 A5 1.63181 -0.00154 0.00000 0.01205 0.01234 1.64415 A6 2.10255 -0.00328 0.00000 -0.00811 -0.00849 2.09406 A7 2.21123 0.01255 0.00000 0.00021 -0.00033 2.21091 A8 1.98599 -0.00335 0.00000 0.00904 0.00886 1.99485 A9 1.98599 -0.00335 0.00000 0.00905 0.00887 1.99485 A10 0.96246 0.00179 0.00000 -0.01291 -0.01294 0.94952 A11 1.90702 0.01238 0.00000 0.04267 0.04259 1.94960 A12 2.27361 -0.00906 0.00000 -0.03440 -0.03449 2.23912 A13 2.17361 0.00576 0.00000 0.01337 0.01357 2.18718 A14 1.63181 -0.00154 0.00000 0.01205 0.01242 1.64422 A15 2.10255 -0.00328 0.00000 -0.00812 -0.00857 2.09398 A16 0.96245 0.00179 0.00000 -0.01291 -0.01298 0.94948 A17 1.63181 -0.00154 0.00000 0.01205 0.01234 1.64415 A18 2.17361 0.00576 0.00000 0.01337 0.01351 2.18713 A19 2.27361 -0.00906 0.00000 -0.03440 -0.03455 2.23906 A20 1.90702 0.01238 0.00000 0.04267 0.04257 1.94959 A21 2.10255 -0.00328 0.00000 -0.00812 -0.00849 2.09406 A22 2.21123 0.01255 0.00000 0.00021 -0.00033 2.21091 A23 1.98599 -0.00335 0.00000 0.00905 0.00886 1.99485 A24 1.98599 -0.00335 0.00000 0.00904 0.00887 1.99485 A25 0.96246 0.00179 0.00000 -0.01294 -0.01294 0.94952 A26 1.63181 -0.00154 0.00000 0.01206 0.01242 1.64422 A27 2.17361 0.00576 0.00000 0.01338 0.01357 2.18718 A28 2.27361 -0.00906 0.00000 -0.03440 -0.03449 2.23912 A29 1.90702 0.01238 0.00000 0.04267 0.04259 1.94960 A30 2.10255 -0.00328 0.00000 -0.00811 -0.00857 2.09398 D1 1.07638 0.00667 0.00000 -0.00224 -0.00250 1.07389 D2 -1.56664 -0.00542 0.00000 -0.04772 -0.04791 -1.61455 D3 -3.12565 0.00624 0.00000 -0.01178 -0.01197 -3.13762 D4 0.51452 -0.00584 0.00000 -0.05727 -0.05739 0.45713 D5 0.02065 -0.00455 0.00000 -0.05065 -0.05043 -0.02978 D6 -2.62237 -0.01663 0.00000 -0.09613 -0.09585 -2.71822 D7 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D8 0.72785 0.01241 0.00000 0.05104 0.05132 0.77918 D9 -1.56207 0.01454 0.00000 0.04152 0.04150 -1.52057 D10 1.56207 -0.01454 0.00000 -0.04152 -0.04152 1.52055 D11 -0.85167 -0.00213 0.00000 0.00952 0.00982 -0.84185 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72786 -0.01241 0.00000 -0.05104 -0.05134 -0.77920 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.85167 0.00213 0.00000 -0.00952 -0.00983 0.84184 D16 -1.07638 -0.00667 0.00000 0.00220 0.00247 -1.07392 D17 3.12565 -0.00624 0.00000 0.01176 0.01188 3.13753 D18 -0.02065 0.00455 0.00000 0.05065 0.05051 0.02986 D19 1.56664 0.00542 0.00000 0.04769 0.04789 1.61452 D20 -0.51452 0.00584 0.00000 0.05724 0.05730 -0.45722 D21 2.62237 0.01663 0.00000 0.09614 0.09593 2.71829 D22 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D23 -0.72786 -0.01241 0.00000 -0.05106 -0.05134 -0.77920 D24 1.56207 -0.01454 0.00000 -0.04156 -0.04152 1.52055 D25 -1.56207 0.01454 0.00000 0.04156 0.04150 -1.52057 D26 0.85167 0.00213 0.00000 -0.00950 -0.00983 0.84184 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72785 0.01241 0.00000 0.05106 0.05132 0.77918 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.85167 -0.00213 0.00000 0.00950 0.00982 -0.84185 D31 1.07638 0.00667 0.00000 -0.00220 -0.00250 1.07389 D32 -1.56664 -0.00542 0.00000 -0.04769 -0.04791 -1.61455 D33 0.02065 -0.00455 0.00000 -0.05065 -0.05043 -0.02978 D34 -2.62237 -0.01663 0.00000 -0.09614 -0.09585 -2.71822 D35 -3.12565 0.00624 0.00000 -0.01176 -0.01197 -3.13762 D36 0.51452 -0.00584 0.00000 -0.05724 -0.05739 0.45713 D37 -1.07638 -0.00667 0.00000 0.00224 0.00247 -1.07392 D38 -0.02065 0.00455 0.00000 0.05065 0.05051 0.02986 D39 3.12565 -0.00624 0.00000 0.01178 0.01188 3.13753 D40 1.56664 0.00542 0.00000 0.04772 0.04789 1.61452 D41 2.62237 0.01663 0.00000 0.09613 0.09593 2.71829 D42 -0.51452 0.00584 0.00000 0.05727 0.05730 -0.45722 Item Value Threshold Converged? Maximum Force 0.034875 0.000450 NO RMS Force 0.012504 0.000300 NO Maximum Displacement 0.130095 0.001800 NO RMS Displacement 0.048440 0.001200 NO Predicted change in Energy=-3.211097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795134 0.187696 -0.325081 2 6 0 -1.218633 -0.331139 0.869692 3 6 0 -0.350194 0.357860 1.764201 4 6 0 0.350214 -0.357870 -1.764282 5 6 0 1.218599 0.331135 -0.869741 6 6 0 1.795050 -0.187693 0.325070 7 1 0 -2.424530 -0.547895 -0.820225 8 1 0 -1.103207 -1.411310 0.877835 9 1 0 1.103162 1.411305 -0.877900 10 1 0 1.696851 -1.184164 0.740658 11 1 0 2.424523 0.547898 0.820230 12 1 0 -1.696857 1.184167 -0.740653 13 1 0 -0.057154 -0.269082 2.603000 14 1 0 -0.003744 1.383569 1.707584 15 1 0 0.003751 -1.383572 -1.707588 16 1 0 0.057161 0.269079 -2.603005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424438 0.000000 3 C 2.545958 1.424448 0.000000 4 C 2.640352 3.065912 3.667838 0.000000 5 C 3.065912 3.066649 3.065857 1.424438 0.000000 6 C 3.667838 3.065857 2.640227 2.545958 1.424448 7 H 1.087383 2.087341 3.435479 2.937100 3.748004 8 H 2.117212 1.086352 2.117224 3.194205 3.388351 9 H 3.194205 3.388351 3.194164 2.117212 1.086352 10 H 3.900224 3.040452 2.759687 2.961573 2.262353 11 H 4.387139 3.748032 2.937048 3.435532 2.087401 12 H 1.084119 2.262313 2.961516 2.759745 3.040430 13 H 3.435532 2.087401 1.087434 4.387139 3.748032 14 H 2.961573 2.262353 1.084118 3.900224 3.040452 15 H 2.759745 3.040430 3.900151 1.084119 2.262313 16 H 2.937100 3.748004 4.387061 1.087383 2.087341 6 7 8 9 10 6 C 0.000000 7 H 4.387061 0.000000 8 H 3.194164 2.318358 0.000000 9 H 2.117224 4.035642 3.989715 0.000000 10 H 1.084118 4.452749 2.812603 3.115871 0.000000 11 H 1.087434 5.234995 4.035678 2.318428 1.880393 12 H 3.900151 1.880393 3.115834 2.812567 4.395512 13 H 2.937048 4.171412 2.318428 4.035678 2.717025 14 H 2.759687 3.997571 3.115871 2.812603 3.228037 15 H 2.961516 2.717043 2.812567 3.115834 2.983329 16 H 3.435479 3.162996 4.035642 2.318358 3.997571 11 12 13 14 15 11 H 0.000000 12 H 4.452748 0.000000 13 H 3.162981 3.997571 0.000000 14 H 2.717025 2.983329 1.880393 0.000000 15 H 3.997571 3.228051 4.452748 4.395512 0.000000 16 H 4.171412 2.717043 5.234995 4.452749 1.880393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134127 1.313345 -1.272983 2 6 0 -0.489598 1.453058 -0.000006 3 6 0 0.134127 1.313282 1.272975 4 6 0 -0.134127 -1.313345 -1.272983 5 6 0 0.489598 -1.453058 -0.000006 6 6 0 -0.134127 -1.313282 1.272975 7 1 0 -0.569944 1.475229 -2.085682 8 1 0 -1.556390 1.247840 -0.000016 9 1 0 1.556390 -1.247840 -0.000016 10 1 0 -1.175522 -1.105985 1.491689 11 1 0 0.569946 -1.475220 2.085730 12 1 0 1.175525 1.105993 -1.491640 13 1 0 -0.569946 1.475220 2.085730 14 1 0 1.175522 1.105985 1.491689 15 1 0 -1.175525 -1.105993 -1.491640 16 1 0 0.569944 -1.475229 -2.085682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1489258 2.9959866 1.9783492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3860437050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 9.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998789 0.000000 0.000000 0.049193 Ang= 5.64 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.533760961 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.036176442 -0.040334064 0.013136669 2 6 0.027299494 0.053355008 -0.023238946 3 6 0.003724860 -0.044172733 -0.033789965 4 6 -0.003696575 0.044159371 0.033829412 5 6 -0.027312564 -0.053356547 0.023220046 6 6 -0.036150777 0.040353780 -0.013098104 7 1 0.003236304 0.015436173 -0.006478699 8 1 -0.021225578 0.005681654 0.014218284 9 1 0.021227704 -0.005681404 -0.014215210 10 1 0.009853802 0.005702882 -0.016881929 11 1 -0.003259788 -0.015454675 0.006459000 12 1 -0.009859387 -0.005705018 0.016877242 13 1 0.006003791 0.015777849 -0.002491156 14 1 -0.018798594 -0.006756352 0.003947707 15 1 0.018796053 0.006757531 -0.003954770 16 1 -0.006015186 -0.015763455 0.002460418 ------------------------------------------------------------------- Cartesian Forces: Max 0.053356547 RMS 0.022769840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025963974 RMS 0.009687497 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 0.00493 0.00949 0.01625 0.01684 Eigenvalues --- 0.01707 0.02115 0.02256 0.02275 0.02295 Eigenvalues --- 0.02873 0.02889 0.03099 0.03534 0.06173 Eigenvalues --- 0.06615 0.10201 0.10242 0.10413 0.11357 Eigenvalues --- 0.11899 0.12607 0.13567 0.13715 0.14772 Eigenvalues --- 0.14793 0.17647 0.21670 0.34412 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34521 0.34598 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 D9 D25 D24 1 0.22808 0.22808 0.22284 0.22284 0.22258 D10 D26 D15 D30 D11 1 0.22258 0.21948 0.21948 0.21896 0.21896 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 -0.65835 0.65835 -0.01861 0.00493 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 -0.00009 0.00425 6 R6 0.00000 0.00000 0.01255 0.01707 7 R7 0.65835 -0.65835 0.00139 0.02115 8 R8 -0.00178 0.00178 0.00000 0.02256 9 R9 -0.00131 0.00131 -0.00002 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 -0.00118 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 0.00006 0.06615 17 A1 0.07907 -0.07907 0.00000 0.10201 18 A2 0.00937 -0.00937 0.01143 0.10242 19 A3 0.00447 -0.00447 0.00000 0.10413 20 A4 -0.01571 0.01571 0.00000 0.11357 21 A5 -0.00704 0.00704 -0.00002 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 -0.07907 0.07907 0.00000 0.14793 27 A11 -0.00936 0.00936 0.00000 0.17647 28 A12 -0.00447 0.00447 0.00623 0.21670 29 A13 0.01571 -0.01571 -0.00870 0.34412 30 A14 0.00704 -0.00704 0.00000 0.34436 31 A15 0.01556 -0.01556 0.00000 0.34437 32 A16 -0.07907 0.07907 -0.00005 0.34437 33 A17 0.00704 -0.00704 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 -0.01026 0.34521 37 A21 0.01556 -0.01556 0.00000 0.34598 38 A22 0.00000 0.00000 -0.00975 0.34625 39 A23 -0.01142 0.01142 -0.02546 0.35685 40 A24 0.01142 -0.01142 0.00000 0.37310 41 A25 0.07907 -0.07907 0.00000 0.39078 42 A26 -0.00704 0.00704 0.00000 0.39078 43 A27 -0.01571 0.01571 0.000001000.00000 44 A28 0.00447 -0.00447 0.000001000.00000 45 A29 0.00936 -0.00936 0.000001000.00000 46 A30 -0.01556 0.01556 0.000001000.00000 47 D1 0.07077 -0.07077 0.000001000.00000 48 D2 0.07328 -0.07328 0.000001000.00000 49 D3 0.05071 -0.05071 0.000001000.00000 50 D4 0.05322 -0.05322 0.000001000.00000 51 D5 -0.01001 0.01001 0.000001000.00000 52 D6 -0.00750 0.00750 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03624 -0.03624 0.000001000.00000 55 D9 0.07708 -0.07708 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 -0.03624 0.03624 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04084 -0.04084 0.000001000.00000 62 D16 0.07077 -0.07077 0.000001000.00000 63 D17 0.05071 -0.05071 0.000001000.00000 64 D18 -0.01001 0.01001 0.000001000.00000 65 D19 0.07328 -0.07328 0.000001000.00000 66 D20 0.05322 -0.05322 0.000001000.00000 67 D21 -0.00750 0.00750 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03624 -0.03624 0.000001000.00000 70 D24 0.07707 -0.07707 0.000001000.00000 71 D25 -0.07708 0.07708 0.000001000.00000 72 D26 -0.04084 0.04084 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03624 0.03624 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04084 -0.04084 0.000001000.00000 77 D31 -0.07077 0.07077 0.000001000.00000 78 D32 -0.07328 0.07328 0.000001000.00000 79 D33 0.01001 -0.01001 0.000001000.00000 80 D34 0.00750 -0.00750 0.000001000.00000 81 D35 -0.05071 0.05071 0.000001000.00000 82 D36 -0.05322 0.05322 0.000001000.00000 83 D37 -0.07077 0.07077 0.000001000.00000 84 D38 0.01001 -0.01001 0.000001000.00000 85 D39 -0.05071 0.05071 0.000001000.00000 86 D40 -0.07328 0.07328 0.000001000.00000 87 D41 0.00750 -0.00750 0.000001000.00000 88 D42 -0.05322 0.05322 0.000001000.00000 RFO step: Lambda0=1.684095515D-02 Lambda=-2.45133074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.04491404 RMS(Int)= 0.00075767 Iteration 2 RMS(Cart)= 0.00071271 RMS(Int)= 0.00025921 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025921 ClnCor: largest displacement from symmetrization is 1.90D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69180 -0.02544 0.00000 -0.02602 -0.02634 2.66546 R2 6.93121 -0.02596 0.00000 -0.19320 -0.19312 6.73809 R3 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R4 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R5 2.69182 -0.02543 0.00000 -0.02595 -0.02627 2.66554 R6 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R7 6.93121 -0.02596 0.00000 -0.19355 -0.19312 6.73809 R8 2.05495 -0.00940 0.00000 -0.00801 -0.00790 2.04705 R9 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R10 2.69180 -0.02544 0.00000 -0.02600 -0.02634 2.66546 R11 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R12 2.05486 -0.00937 0.00000 -0.00799 -0.00799 2.04687 R13 2.69182 -0.02543 0.00000 -0.02597 -0.02627 2.66554 R14 2.05291 -0.00780 0.00000 -0.00424 -0.00424 2.04866 R15 2.04869 -0.01261 0.00000 -0.00627 -0.00627 2.04242 R16 2.05495 -0.00940 0.00000 -0.00802 -0.00790 2.04705 A1 0.94948 0.00123 0.00000 -0.00952 -0.00976 0.93972 A2 1.94959 0.01019 0.00000 0.03341 0.03326 1.98284 A3 2.23906 -0.00741 0.00000 -0.02730 -0.02762 2.21144 A4 2.18713 0.00564 0.00000 0.02545 0.02542 2.21255 A5 1.64415 -0.00080 0.00000 0.01243 0.01253 1.65668 A6 2.09406 -0.00307 0.00000 -0.00763 -0.00834 2.08572 A7 2.21091 0.00899 0.00000 -0.00243 -0.00288 2.20803 A8 1.99485 -0.00250 0.00000 0.00527 0.00537 2.00021 A9 1.99485 -0.00250 0.00000 0.00526 0.00535 2.00020 A10 0.94952 0.00124 0.00000 -0.00937 -0.00960 0.93991 A11 1.94960 0.01019 0.00000 0.03341 0.03327 1.98287 A12 2.23912 -0.00741 0.00000 -0.02728 -0.02754 2.21158 A13 2.18718 0.00563 0.00000 0.02544 0.02548 2.21266 A14 1.64422 -0.00081 0.00000 0.01243 0.01264 1.65686 A15 2.09398 -0.00306 0.00000 -0.00766 -0.00846 2.08552 A16 0.94948 0.00123 0.00000 -0.00948 -0.00976 0.93972 A17 1.64415 -0.00080 0.00000 0.01242 0.01253 1.65668 A18 2.18713 0.00564 0.00000 0.02544 0.02542 2.21255 A19 2.23906 -0.00741 0.00000 -0.02730 -0.02762 2.21144 A20 1.94959 0.01019 0.00000 0.03342 0.03326 1.98284 A21 2.09406 -0.00307 0.00000 -0.00764 -0.00834 2.08572 A22 2.21091 0.00899 0.00000 -0.00243 -0.00288 2.20803 A23 1.99485 -0.00250 0.00000 0.00528 0.00537 2.00021 A24 1.99485 -0.00250 0.00000 0.00525 0.00535 2.00020 A25 0.94952 0.00124 0.00000 -0.00941 -0.00960 0.93991 A26 1.64422 -0.00081 0.00000 0.01244 0.01264 1.65686 A27 2.18718 0.00563 0.00000 0.02545 0.02548 2.21266 A28 2.23912 -0.00741 0.00000 -0.02728 -0.02754 2.21158 A29 1.94960 0.01019 0.00000 0.03340 0.03327 1.98287 A30 2.09398 -0.00306 0.00000 -0.00765 -0.00846 2.08552 D1 1.07389 0.00394 0.00000 -0.02017 -0.02051 1.05338 D2 -1.61455 -0.00540 0.00000 -0.04278 -0.04298 -1.65754 D3 -3.13762 0.00486 0.00000 -0.00941 -0.00963 3.13594 D4 0.45713 -0.00448 0.00000 -0.03202 -0.03210 0.42503 D5 -0.02978 -0.00507 0.00000 -0.06282 -0.06266 -0.09245 D6 -2.71822 -0.01442 0.00000 -0.08543 -0.08514 -2.80336 D7 3.14158 0.00000 0.00000 -0.00005 -0.00006 3.14151 D8 0.77918 0.01021 0.00000 0.04344 0.04369 0.82287 D9 -1.52057 0.01128 0.00000 0.02312 0.02300 -1.49757 D10 1.52055 -0.01128 0.00000 -0.02314 -0.02304 1.49751 D11 -0.84185 -0.00106 0.00000 0.02034 0.02071 -0.82114 D12 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D13 -0.77920 -0.01021 0.00000 -0.04348 -0.04375 -0.82295 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.84184 0.00107 0.00000 -0.02032 -0.02069 0.82115 D16 -1.07392 -0.00395 0.00000 0.02005 0.02039 -1.05353 D17 3.13753 -0.00487 0.00000 0.00929 0.00942 -3.13624 D18 0.02986 0.00507 0.00000 0.06287 0.06280 0.09265 D19 1.61452 0.00540 0.00000 0.04266 0.04287 1.65739 D20 -0.45722 0.00448 0.00000 0.03190 0.03190 -0.42532 D21 2.71829 0.01442 0.00000 0.08549 0.08527 2.80357 D22 3.14158 0.00000 0.00000 -0.00005 -0.00006 3.14151 D23 -0.77920 -0.01021 0.00000 -0.04350 -0.04375 -0.82295 D24 1.52055 -0.01128 0.00000 -0.02319 -0.02304 1.49751 D25 -1.52057 0.01128 0.00000 0.02316 0.02300 -1.49757 D26 0.84184 0.00107 0.00000 -0.02029 -0.02069 0.82115 D27 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D28 0.77918 0.01021 0.00000 0.04346 0.04369 0.82287 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.84185 -0.00106 0.00000 0.02032 0.02071 -0.82114 D31 1.07389 0.00394 0.00000 -0.02013 -0.02051 1.05338 D32 -1.61455 -0.00540 0.00000 -0.04274 -0.04298 -1.65754 D33 -0.02978 -0.00507 0.00000 -0.06283 -0.06266 -0.09245 D34 -2.71822 -0.01442 0.00000 -0.08544 -0.08514 -2.80336 D35 -3.13762 0.00486 0.00000 -0.00938 -0.00963 3.13594 D36 0.45713 -0.00448 0.00000 -0.03199 -0.03210 0.42503 D37 -1.07392 -0.00395 0.00000 0.02009 0.02039 -1.05353 D38 0.02986 0.00507 0.00000 0.06287 0.06280 0.09265 D39 3.13753 -0.00487 0.00000 0.00931 0.00942 -3.13624 D40 1.61452 0.00540 0.00000 0.04270 0.04287 1.65739 D41 2.71829 0.01442 0.00000 0.08548 0.08527 2.80357 D42 -0.45722 0.00448 0.00000 0.03193 0.03190 -0.42532 Item Value Threshold Converged? Maximum Force 0.025964 0.000450 NO RMS Force 0.009687 0.000300 NO Maximum Displacement 0.114687 0.001800 NO RMS Displacement 0.044972 0.001200 NO Predicted change in Energy=-2.447387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739986 0.177716 -0.346175 2 6 0 -1.175721 -0.335458 0.840322 3 6 0 -0.310013 0.346073 1.721062 4 6 0 0.310185 -0.346111 -1.721326 5 6 0 1.175644 0.335449 -0.840433 6 6 0 1.739676 -0.177695 0.346239 7 1 0 -2.373054 -0.530239 -0.866991 8 1 0 -1.089455 -1.415756 0.868623 9 1 0 1.089350 1.415744 -0.868773 10 1 0 1.658027 -1.190278 0.715212 11 1 0 2.372895 0.530245 0.867100 12 1 0 -1.658151 1.190297 -0.715113 13 1 0 0.003536 -0.250361 2.569233 14 1 0 -0.014095 1.383891 1.661923 15 1 0 0.014232 -1.383909 -1.662002 16 1 0 -0.003378 0.250355 -2.569343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410502 0.000000 3 C 2.519253 1.410545 0.000000 4 C 2.523616 2.961430 3.565642 0.000000 5 C 2.961430 2.967148 2.961173 1.410502 0.000000 6 C 3.565642 2.961173 2.523034 2.519253 1.410545 7 H 1.083155 2.094389 3.423753 2.821979 3.652859 8 H 2.106674 1.084107 2.106709 3.132246 3.334405 9 H 3.132246 3.334405 3.132038 2.106674 1.084107 10 H 3.813718 2.962515 2.691708 2.909642 2.231718 11 H 4.302569 3.652784 2.821554 3.423846 2.094522 12 H 1.080802 2.231601 2.909491 2.692092 2.962577 13 H 3.423846 2.094522 1.083255 4.302569 3.652784 14 H 2.909642 2.231718 1.080802 3.813718 2.962515 15 H 2.692092 2.962577 3.813541 1.080802 2.231601 16 H 2.821979 3.652859 4.302414 1.083155 2.094389 6 7 8 9 10 6 C 0.000000 7 H 4.302414 0.000000 8 H 3.132038 2.333265 0.000000 9 H 2.106709 3.971788 3.972798 0.000000 10 H 1.080802 4.380483 2.760983 3.102217 0.000000 11 H 1.083255 5.162919 3.971748 2.333420 1.869306 12 H 3.813541 1.869331 3.102120 2.761014 4.325506 13 H 2.821554 4.187380 2.333420 3.971748 2.656723 14 H 2.691708 3.952720 3.102217 2.760983 3.212258 15 H 2.909491 2.657054 2.761014 3.102120 2.896670 16 H 3.423753 3.020380 3.971788 2.333265 3.952720 11 12 13 14 15 11 H 0.000000 12 H 4.380456 0.000000 13 H 3.020011 3.952674 0.000000 14 H 2.656723 2.896670 1.869306 0.000000 15 H 3.952674 3.212476 4.380456 4.325506 0.000000 16 H 4.187380 2.657054 5.162919 4.380483 1.869331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136366 1.254418 -1.259634 2 6 0 -0.480583 1.403579 -0.000015 3 6 0 0.136366 1.254125 1.259618 4 6 0 -0.136366 -1.254418 -1.259634 5 6 0 0.480583 -1.403579 -0.000015 6 6 0 -0.136366 -1.254125 1.259618 7 1 0 -0.536650 1.411623 -2.093638 8 1 0 -1.552206 1.239532 -0.000039 9 1 0 1.552206 -1.239532 -0.000039 10 1 0 -1.186609 -1.082409 1.448394 11 1 0 0.536637 -1.411431 2.093743 12 1 0 1.186611 1.082568 -1.448276 13 1 0 -0.536637 1.411431 2.093743 14 1 0 1.186609 1.082409 1.448394 15 1 0 -1.186611 -1.082568 -1.448276 16 1 0 0.536650 -1.411623 -2.093638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2243177 3.2235706 2.0908038 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2173383017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 9.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001696 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.557887716 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.033784495 -0.032410167 0.007523400 2 6 0.018772255 0.039877758 -0.016296370 3 6 0.007585402 -0.035522990 -0.030441554 4 6 -0.007472832 0.035509015 0.030523421 5 6 -0.018833967 -0.039885026 0.016207134 6 6 -0.033749355 0.032441539 -0.007391679 7 1 0.001864426 0.012385185 -0.004906687 8 1 -0.018582716 0.004626072 0.012480090 9 1 0.018588129 -0.004625435 -0.012472263 10 1 0.009413378 0.004349460 -0.013774668 11 1 -0.001907054 -0.012419877 0.004862855 12 1 -0.009421805 -0.004354570 0.013758914 13 1 0.004265925 0.012697693 -0.001451914 14 1 -0.015850253 -0.005107561 0.004466909 15 1 0.015838190 0.005110258 -0.004480784 16 1 -0.004294216 -0.012671352 0.001393196 ------------------------------------------------------------------- Cartesian Forces: Max 0.039885026 RMS 0.018463918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021829647 RMS 0.007636860 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 0.01564 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 --- 0.06619 0.10054 0.10109 0.10289 0.11416 Eigenvalues --- 0.11843 0.12570 0.13530 0.13697 0.14862 Eigenvalues --- 0.14878 0.17648 0.21639 0.34423 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34517 0.34598 0.34625 0.35591 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: D12 D27 D9 D25 D24 1 0.22903 0.22903 0.22227 0.22227 0.22203 D10 D15 D26 D30 D11 1 0.22203 0.21988 0.21988 0.21923 0.21923 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 0.00792 0.01564 5 R5 -0.03651 0.03651 0.00000 0.01619 6 R6 0.00000 0.00000 -0.00007 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 -0.00009 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 -0.00123 0.02821 13 R13 0.03651 -0.03651 0.00000 0.03050 14 R14 0.00000 0.00000 0.00001 0.03497 15 R15 0.00131 -0.00131 -0.00056 0.06447 16 R16 0.00178 -0.00178 -0.01795 0.06619 17 A1 0.07807 -0.07807 0.00811 0.10054 18 A2 0.00889 -0.00889 0.00000 0.10109 19 A3 0.00228 -0.00228 0.00000 0.10289 20 A4 -0.01695 0.01695 0.00000 0.11416 21 A5 -0.00399 0.00399 -0.00003 0.11843 22 A6 -0.01561 0.01561 0.00000 0.12570 23 A7 -0.00001 0.00001 -0.00341 0.13530 24 A8 0.01032 -0.01032 0.00000 0.13697 25 A9 -0.01031 0.01031 0.00000 0.14862 26 A10 -0.07807 0.07807 0.00000 0.14878 27 A11 -0.00889 0.00889 0.00001 0.17648 28 A12 -0.00226 0.00226 0.00418 0.21639 29 A13 0.01695 -0.01695 -0.00554 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 -0.00006 0.34437 33 A17 0.00399 -0.00399 0.00000 0.34441 34 A18 0.01695 -0.01695 0.00000 0.34441 35 A19 -0.00228 0.00228 0.00000 0.34441 36 A20 -0.00889 0.00889 -0.00772 0.34517 37 A21 0.01561 -0.01561 0.00000 0.34598 38 A22 0.00001 -0.00001 -0.00684 0.34625 39 A23 -0.01032 0.01032 -0.01907 0.35591 40 A24 0.01031 -0.01031 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 0.00226 -0.00226 0.000001000.00000 45 A29 0.00889 -0.00889 0.000001000.00000 46 A30 -0.01561 0.01561 0.000001000.00000 47 D1 0.07131 -0.07131 0.000001000.00000 48 D2 0.07348 -0.07348 0.000001000.00000 49 D3 0.05208 -0.05208 0.000001000.00000 50 D4 0.05425 -0.05425 0.000001000.00000 51 D5 -0.00906 0.00906 0.000001000.00000 52 D6 -0.00689 0.00689 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 0.03700 -0.03700 0.000001000.00000 55 D9 0.07844 -0.07844 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 -0.00001 0.00001 0.000001000.00000 61 D15 0.04144 -0.04144 0.000001000.00000 62 D16 0.07131 -0.07131 0.000001000.00000 63 D17 0.05209 -0.05209 0.000001000.00000 64 D18 -0.00906 0.00906 0.000001000.00000 65 D19 0.07348 -0.07348 0.000001000.00000 66 D20 0.05426 -0.05426 0.000001000.00000 67 D21 -0.00689 0.00689 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 0.03699 -0.03699 0.000001000.00000 70 D24 0.07843 -0.07843 0.000001000.00000 71 D25 -0.07844 0.07844 0.000001000.00000 72 D26 -0.04144 0.04144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03700 0.03700 0.000001000.00000 75 D29 0.00001 -0.00001 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 0.00906 -0.00906 0.000001000.00000 80 D34 0.00689 -0.00689 0.000001000.00000 81 D35 -0.05208 0.05208 0.000001000.00000 82 D36 -0.05425 0.05425 0.000001000.00000 83 D37 -0.07131 0.07131 0.000001000.00000 84 D38 0.00906 -0.00906 0.000001000.00000 85 D39 -0.05209 0.05209 0.000001000.00000 86 D40 -0.07348 0.07348 0.000001000.00000 87 D41 0.00689 -0.00689 0.000001000.00000 88 D42 -0.05426 0.05426 0.000001000.00000 RFO step: Lambda0=1.657016518D-02 Lambda=-1.90852488D-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)= 0.04044942 RMS(Int)= 0.00105825 Iteration 2 RMS(Cart)= 0.00097134 RMS(Int)= 0.00043578 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00043578 ClnCor: largest displacement from symmetrization is 4.00D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66546 -0.01839 0.00000 -0.02048 -0.02080 2.64467 R2 6.73809 -0.02183 0.00000 -0.19034 -0.19012 6.54797 R3 2.04687 -0.00683 0.00000 -0.00650 -0.00650 2.04037 R4 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R5 2.66554 -0.01833 0.00000 -0.02025 -0.02056 2.64499 R6 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R7 6.73809 -0.02183 0.00000 -0.19041 -0.19012 6.54797 R8 2.04705 -0.00689 0.00000 -0.00656 -0.00653 2.04052 R9 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R10 2.66546 -0.01839 0.00000 -0.02048 -0.02080 2.64467 R11 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R12 2.04687 -0.00683 0.00000 -0.00649 -0.00650 2.04037 R13 2.66554 -0.01833 0.00000 -0.02025 -0.02056 2.64499 R14 2.04866 -0.00576 0.00000 -0.00322 -0.00322 2.04544 R15 2.04242 -0.00949 0.00000 -0.00524 -0.00524 2.03718 R16 2.04705 -0.00689 0.00000 -0.00656 -0.00653 2.04052 A1 0.93972 0.00132 0.00000 -0.00076 -0.00095 0.93877 A2 1.98284 0.00815 0.00000 0.03167 0.03106 2.01391 A3 2.21144 -0.00602 0.00000 -0.02720 -0.02798 2.18346 A4 2.21255 0.00549 0.00000 0.03907 0.03874 2.25128 A5 1.65668 -0.00066 0.00000 0.01284 0.01290 1.66959 A6 2.08572 -0.00282 0.00000 -0.01045 -0.01180 2.07391 A7 2.20803 0.00564 0.00000 -0.00669 -0.00710 2.20092 A8 2.00021 -0.00143 0.00000 0.00574 0.00588 2.00609 A9 2.00020 -0.00144 0.00000 0.00569 0.00583 2.00603 A10 0.93991 0.00137 0.00000 -0.00021 -0.00040 0.93952 A11 1.98287 0.00813 0.00000 0.03163 0.03101 2.01388 A12 2.21158 -0.00602 0.00000 -0.02721 -0.02800 2.18359 A13 2.21266 0.00546 0.00000 0.03904 0.03871 2.25137 A14 1.65686 -0.00068 0.00000 0.01288 0.01298 1.66984 A15 2.08552 -0.00280 0.00000 -0.01048 -0.01187 2.07364 A16 0.93972 0.00132 0.00000 -0.00075 -0.00095 0.93877 A17 1.65668 -0.00066 0.00000 0.01284 0.01290 1.66959 A18 2.21255 0.00549 0.00000 0.03907 0.03874 2.25128 A19 2.21144 -0.00602 0.00000 -0.02720 -0.02798 2.18346 A20 1.98284 0.00815 0.00000 0.03167 0.03106 2.01391 A21 2.08572 -0.00282 0.00000 -0.01045 -0.01180 2.07391 A22 2.20803 0.00564 0.00000 -0.00669 -0.00710 2.20092 A23 2.00021 -0.00143 0.00000 0.00574 0.00588 2.00609 A24 2.00020 -0.00144 0.00000 0.00568 0.00583 2.00603 A25 0.93991 0.00137 0.00000 -0.00022 -0.00040 0.93952 A26 1.65686 -0.00068 0.00000 0.01288 0.01298 1.66984 A27 2.21266 0.00546 0.00000 0.03904 0.03871 2.25137 A28 2.21158 -0.00602 0.00000 -0.02721 -0.02800 2.18359 A29 1.98287 0.00813 0.00000 0.03163 0.03101 2.01388 A30 2.08552 -0.00280 0.00000 -0.01048 -0.01187 2.07364 D1 1.05338 0.00165 0.00000 -0.04070 -0.04118 1.01220 D2 -1.65754 -0.00536 0.00000 -0.05541 -0.05576 -1.71330 D3 3.13594 0.00375 0.00000 -0.01101 -0.01117 3.12477 D4 0.42503 -0.00326 0.00000 -0.02573 -0.02575 0.39928 D5 -0.09245 -0.00561 0.00000 -0.09251 -0.09225 -0.18470 D6 -2.80336 -0.01262 0.00000 -0.10723 -0.10683 -2.91019 D7 3.14151 -0.00001 0.00000 -0.00025 -0.00026 3.14125 D8 0.82287 0.00832 0.00000 0.04840 0.04876 0.87163 D9 -1.49757 0.00879 0.00000 0.01807 0.01800 -1.47957 D10 1.49751 -0.00879 0.00000 -0.01822 -0.01815 1.47935 D11 -0.82114 -0.00046 0.00000 0.03044 0.03087 -0.79027 D12 -3.14158 0.00001 0.00000 0.00010 0.00010 -3.14147 D13 -0.82295 -0.00832 0.00000 -0.04858 -0.04894 -0.87189 D14 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14151 D15 0.82115 0.00047 0.00000 -0.03025 -0.03068 0.79047 D16 -1.05353 -0.00167 0.00000 0.04025 0.04074 -1.01279 D17 -3.13624 -0.00377 0.00000 0.01052 0.01066 -3.12557 D18 0.09265 0.00561 0.00000 0.09275 0.09250 0.18516 D19 1.65739 0.00534 0.00000 0.05498 0.05533 1.71272 D20 -0.42532 0.00324 0.00000 0.02525 0.02526 -0.40007 D21 2.80357 0.01262 0.00000 0.10748 0.10709 2.91066 D22 3.14151 -0.00001 0.00000 -0.00025 -0.00026 3.14125 D23 -0.82295 -0.00832 0.00000 -0.04858 -0.04894 -0.87189 D24 1.49751 -0.00879 0.00000 -0.01823 -0.01815 1.47935 D25 -1.49757 0.00879 0.00000 0.01808 0.01800 -1.47957 D26 0.82115 0.00047 0.00000 -0.03025 -0.03068 0.79047 D27 -3.14158 0.00001 0.00000 0.00010 0.00010 -3.14147 D28 0.82287 0.00832 0.00000 0.04841 0.04876 0.87163 D29 3.14159 0.00000 0.00000 0.00008 0.00008 -3.14151 D30 -0.82114 -0.00046 0.00000 0.03043 0.03087 -0.79027 D31 1.05338 0.00165 0.00000 -0.04069 -0.04118 1.01220 D32 -1.65754 -0.00536 0.00000 -0.05541 -0.05576 -1.71330 D33 -0.09245 -0.00561 0.00000 -0.09251 -0.09225 -0.18470 D34 -2.80336 -0.01262 0.00000 -0.10723 -0.10683 -2.91019 D35 3.13594 0.00375 0.00000 -0.01100 -0.01117 3.12477 D36 0.42503 -0.00326 0.00000 -0.02572 -0.02575 0.39928 D37 -1.05353 -0.00167 0.00000 0.04026 0.04074 -1.01279 D38 0.09265 0.00561 0.00000 0.09275 0.09250 0.18516 D39 -3.13624 -0.00377 0.00000 0.01053 0.01066 -3.12557 D40 1.65739 0.00534 0.00000 0.05499 0.05533 1.71272 D41 2.80357 0.01262 0.00000 0.10748 0.10709 2.91066 D42 -0.42532 0.00324 0.00000 0.02526 0.02526 -0.40007 Item Value Threshold Converged? Maximum Force 0.021830 0.000450 NO RMS Force 0.007637 0.000300 NO Maximum Displacement 0.104036 0.001800 NO RMS Displacement 0.040489 0.001200 NO Predicted change in Energy=-2.185628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685611 0.162687 -0.367909 2 6 0 -1.143734 -0.343806 0.818862 3 6 0 -0.268597 0.329335 1.679143 4 6 0 0.269451 -0.329475 -1.679866 5 6 0 1.143640 0.343795 -0.818998 6 6 0 1.684622 -0.162563 0.368438 7 1 0 -2.331401 -0.513674 -0.907615 8 1 0 -1.098761 -1.423782 0.875653 9 1 0 1.098601 1.423763 -0.875883 10 1 0 1.625192 -1.190404 0.688060 11 1 0 2.330507 0.513745 0.908257 12 1 0 -1.625899 1.190501 -0.687559 13 1 0 0.055703 -0.232710 2.542218 14 1 0 -0.027712 1.378546 1.621906 15 1 0 0.028437 -1.378641 -1.622380 16 1 0 -0.054782 0.232642 -2.542820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399497 0.000000 3 C 2.495219 1.399666 0.000000 4 C 2.405352 2.870704 3.465035 0.000000 5 C 2.870704 2.896112 2.869727 1.399497 0.000000 6 C 3.465035 2.869727 2.403118 2.495219 1.399666 7 H 1.079718 2.102411 3.414255 2.719326 3.580365 8 H 2.099458 1.082403 2.099568 3.098417 3.320321 9 H 3.098417 3.320321 3.097606 2.099458 1.082403 10 H 3.729255 2.898412 2.622649 2.861172 2.203834 11 H 4.228598 3.579628 2.717281 3.414287 2.102605 12 H 1.078027 2.203608 2.860971 2.624376 2.899057 13 H 3.414287 2.102605 1.079798 4.228598 3.579628 14 H 2.861172 2.203834 1.078029 3.729255 2.898412 15 H 2.624376 2.899057 3.729003 1.078027 2.203608 16 H 2.719326 3.580365 4.228479 1.079718 2.102411 6 7 8 9 10 6 C 0.000000 7 H 4.228479 0.000000 8 H 3.097606 2.351115 0.000000 9 H 2.099568 3.939490 4.000599 0.000000 10 H 1.078029 4.319580 2.740361 3.091453 0.000000 11 H 1.079798 5.107482 3.938903 2.351357 1.857439 12 H 3.729003 1.857517 3.091275 2.740945 4.258007 13 H 2.717281 4.204587 2.351357 3.938903 2.611202 14 H 2.622649 3.909726 3.091453 2.740361 3.194318 15 H 2.860971 2.613023 2.740945 3.091275 2.814817 16 H 3.414255 2.900668 3.939490 2.351115 3.909726 11 12 13 14 15 11 H 0.000000 12 H 4.319465 0.000000 13 H 2.898578 3.909575 0.000000 14 H 2.611202 2.814817 1.857439 0.000000 15 H 3.909575 3.195498 4.319465 4.258007 0.000000 16 H 4.204587 2.613023 5.107482 4.319580 1.857517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105612 1.198030 -1.247612 2 6 0 -0.508577 1.355808 -0.000026 3 6 0 0.105612 1.196909 1.247607 4 6 0 -0.105612 -1.198030 -1.247612 5 6 0 0.508577 -1.355808 -0.000026 6 6 0 -0.105612 -1.196909 1.247607 7 1 0 -0.537180 1.347185 -2.102225 8 1 0 -1.582810 1.223074 -0.000084 9 1 0 1.582810 -1.223074 -0.000084 10 1 0 -1.166450 -1.091014 1.407473 11 1 0 0.537119 -1.346084 2.102363 12 1 0 1.166443 1.091885 -1.407343 13 1 0 -0.537119 1.346084 2.102363 14 1 0 1.166450 1.091014 1.407473 15 1 0 -1.166443 -1.091885 -1.407343 16 1 0 0.537180 -1.347185 -2.102225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2966013 3.4493353 2.1980365 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7579490823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 8.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000000 0.000000 -0.010578 Ang= -1.21 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.579329851 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.029293902 -0.024336551 0.003840947 2 6 0.011071230 0.026352235 -0.010064266 3 6 0.009086647 -0.026720360 -0.025887435 4 6 -0.008692470 0.026762878 0.025948846 5 6 -0.011314809 -0.026380922 0.009712050 6 6 -0.029373737 0.024331055 -0.003447818 7 1 0.000872361 0.009317569 -0.003510766 8 1 -0.015376051 0.004029733 0.010317898 9 1 0.015387833 -0.004028345 -0.010300861 10 1 0.008231394 0.003188550 -0.010506726 11 1 -0.000880342 -0.009351416 0.003454508 12 1 -0.008210025 -0.003202007 0.010468959 13 1 0.002821551 0.009580042 -0.000647508 14 1 -0.012473764 -0.003688193 0.004372234 15 1 0.012429961 0.003699009 -0.004366907 16 1 -0.002873681 -0.009553274 0.000616845 ------------------------------------------------------------------- Cartesian Forces: Max 0.029373737 RMS 0.014119891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016821157 RMS 0.005728319 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 0.01517 0.01617 Eigenvalues --- 0.01625 0.02203 0.02214 0.02216 0.02223 Eigenvalues --- 0.02674 0.02748 0.03039 0.03473 0.06253 Eigenvalues --- 0.06900 0.09775 0.09985 0.10039 0.11660 Eigenvalues --- 0.11717 0.12476 0.13440 0.13658 0.14906 Eigenvalues --- 0.14922 0.17687 0.21617 0.34429 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34519 0.34598 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 D9 D25 D24 1 0.23100 0.23100 0.22191 0.22191 0.22162 D10 D26 D15 D30 D11 1 0.22162 0.22063 0.22063 0.21975 0.21975 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03538 -0.03538 0.00000 0.01625 2 R2 -0.65754 0.65754 -0.01456 0.00883 3 R3 0.00177 -0.00177 0.00000 0.00921 4 R4 0.00130 -0.00130 0.00502 0.01517 5 R5 -0.03533 0.03533 0.00000 0.01617 6 R6 0.00000 0.00000 -0.00008 0.00437 7 R7 0.65754 -0.65754 0.00000 0.02203 8 R8 -0.00177 0.00177 0.00000 0.02214 9 R9 -0.00130 0.00130 -0.00222 0.02216 10 R10 -0.03538 0.03538 -0.00173 0.02223 11 R11 -0.00130 0.00130 0.00000 0.02674 12 R12 -0.00177 0.00177 -0.00067 0.02748 13 R13 0.03533 -0.03533 0.00000 0.03039 14 R14 0.00000 0.00000 0.00003 0.03473 15 R15 0.00130 -0.00130 -0.00034 0.06253 16 R16 0.00177 -0.00177 -0.01414 0.06900 17 A1 0.07696 -0.07696 0.00540 0.09775 18 A2 0.00780 -0.00780 0.00000 0.09985 19 A3 -0.00071 0.00071 0.00000 0.10039 20 A4 -0.01736 0.01736 0.00000 0.11660 21 A5 -0.00111 0.00111 0.00003 0.11717 22 A6 -0.01573 0.01573 0.00000 0.12476 23 A7 -0.00004 0.00004 -0.00247 0.13440 24 A8 0.00984 -0.00984 0.00000 0.13658 25 A9 -0.00980 0.00980 0.00000 0.14906 26 A10 -0.07695 0.07695 0.00000 0.14922 27 A11 -0.00779 0.00779 -0.00006 0.17687 28 A12 0.00074 -0.00074 0.00196 0.21617 29 A13 0.01737 -0.01737 -0.00328 0.34429 30 A14 0.00108 -0.00108 0.00000 0.34436 31 A15 0.01575 -0.01575 0.00000 0.34437 32 A16 -0.07696 0.07696 -0.00006 0.34437 33 A17 0.00111 -0.00111 0.00000 0.34441 34 A18 0.01736 -0.01736 0.00000 0.34441 35 A19 0.00071 -0.00071 0.00000 0.34441 36 A20 -0.00780 0.00780 -0.00530 0.34519 37 A21 0.01573 -0.01573 0.00000 0.34598 38 A22 0.00004 -0.00004 -0.00464 0.34623 39 A23 -0.00984 0.00984 -0.01330 0.35487 40 A24 0.00980 -0.00980 0.00000 0.37207 41 A25 0.07695 -0.07695 0.00000 0.39078 42 A26 -0.00108 0.00108 0.00005 0.39078 43 A27 -0.01737 0.01737 0.000001000.00000 44 A28 -0.00074 0.00074 0.000001000.00000 45 A29 0.00779 -0.00779 0.000001000.00000 46 A30 -0.01575 0.01575 0.000001000.00000 47 D1 0.07065 -0.07065 0.000001000.00000 48 D2 0.07267 -0.07267 0.000001000.00000 49 D3 0.05331 -0.05331 0.000001000.00000 50 D4 0.05533 -0.05533 0.000001000.00000 51 D5 -0.00852 0.00852 0.000001000.00000 52 D6 -0.00650 0.00650 0.000001000.00000 53 D7 0.00005 -0.00005 0.000001000.00000 54 D8 0.03738 -0.03738 0.000001000.00000 55 D9 0.08018 -0.08018 0.000001000.00000 56 D10 -0.08012 0.08012 0.000001000.00000 57 D11 -0.04279 0.04279 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03734 0.03734 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.04278 -0.04278 0.000001000.00000 62 D16 0.07061 -0.07061 0.000001000.00000 63 D17 0.05334 -0.05334 0.000001000.00000 64 D18 -0.00852 0.00852 0.000001000.00000 65 D19 0.07263 -0.07263 0.000001000.00000 66 D20 0.05535 -0.05535 0.000001000.00000 67 D21 -0.00650 0.00650 0.000001000.00000 68 D22 -0.00005 0.00005 0.000001000.00000 69 D23 0.03734 -0.03734 0.000001000.00000 70 D24 0.08012 -0.08012 0.000001000.00000 71 D25 -0.08018 0.08018 0.000001000.00000 72 D26 -0.04278 0.04278 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03738 0.03738 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.04279 -0.04279 0.000001000.00000 77 D31 -0.07065 0.07065 0.000001000.00000 78 D32 -0.07267 0.07267 0.000001000.00000 79 D33 0.00852 -0.00852 0.000001000.00000 80 D34 0.00650 -0.00650 0.000001000.00000 81 D35 -0.05331 0.05331 0.000001000.00000 82 D36 -0.05533 0.05533 0.000001000.00000 83 D37 -0.07061 0.07061 0.000001000.00000 84 D38 0.00852 -0.00852 0.000001000.00000 85 D39 -0.05334 0.05334 0.000001000.00000 86 D40 -0.07263 0.07263 0.000001000.00000 87 D41 0.00650 -0.00650 0.000001000.00000 88 D42 -0.05535 0.05535 0.000001000.00000 RFO step: Lambda0=1.624816699D-02 Lambda=-1.38344213D-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)= 0.03879125 RMS(Int)= 0.00149215 Iteration 2 RMS(Cart)= 0.00161615 RMS(Int)= 0.00063957 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00063956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063956 ClnCor: largest displacement from symmetrization is 4.02D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64467 -0.01259 0.00000 -0.01554 -0.01572 2.62894 R2 6.54797 -0.01682 0.00000 -0.18491 -0.18473 6.36324 R3 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R4 2.03718 -0.00661 0.00000 -0.00374 -0.00374 2.03343 R5 2.64499 -0.01234 0.00000 -0.01454 -0.01472 2.63026 R6 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04270 R7 6.54797 -0.01682 0.00000 -0.18484 -0.18473 6.36324 R8 2.04052 -0.00466 0.00000 -0.00495 -0.00498 2.03554 R9 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03345 R10 2.64467 -0.01259 0.00000 -0.01554 -0.01572 2.62894 R11 2.03718 -0.00661 0.00000 -0.00374 -0.00374 2.03343 R12 2.04037 -0.00460 0.00000 -0.00490 -0.00490 2.03547 R13 2.64499 -0.01234 0.00000 -0.01454 -0.01472 2.63026 R14 2.04544 -0.00412 0.00000 -0.00274 -0.00274 2.04270 R15 2.03718 -0.00661 0.00000 -0.00373 -0.00373 2.03345 R16 2.04052 -0.00466 0.00000 -0.00495 -0.00498 2.03554 A1 0.93877 0.00176 0.00000 0.01140 0.01126 0.95003 A2 2.01391 0.00584 0.00000 0.02702 0.02569 2.03960 A3 2.18346 -0.00469 0.00000 -0.02739 -0.02864 2.15482 A4 2.25128 0.00496 0.00000 0.05132 0.05074 2.30202 A5 1.66959 -0.00096 0.00000 0.00809 0.00816 1.67775 A6 2.07391 -0.00232 0.00000 -0.01435 -0.01621 2.05771 A7 2.20092 0.00237 0.00000 -0.01359 -0.01383 2.18709 A8 2.00609 -0.00030 0.00000 0.00759 0.00771 2.01380 A9 2.00603 -0.00033 0.00000 0.00745 0.00755 2.01359 A10 0.93952 0.00194 0.00000 0.01362 0.01345 0.95297 A11 2.01388 0.00575 0.00000 0.02679 0.02534 2.03922 A12 2.18359 -0.00467 0.00000 -0.02769 -0.02907 2.15452 A13 2.25137 0.00490 0.00000 0.05127 0.05065 2.30201 A14 1.66984 -0.00098 0.00000 0.00835 0.00849 1.67833 A15 2.07364 -0.00228 0.00000 -0.01440 -0.01631 2.05734 A16 0.93877 0.00176 0.00000 0.01139 0.01126 0.95003 A17 1.66959 -0.00096 0.00000 0.00809 0.00816 1.67775 A18 2.25128 0.00496 0.00000 0.05132 0.05074 2.30202 A19 2.18346 -0.00469 0.00000 -0.02739 -0.02864 2.15482 A20 2.01391 0.00584 0.00000 0.02702 0.02569 2.03960 A21 2.07391 -0.00232 0.00000 -0.01435 -0.01621 2.05771 A22 2.20092 0.00237 0.00000 -0.01359 -0.01383 2.18709 A23 2.00609 -0.00030 0.00000 0.00759 0.00771 2.01380 A24 2.00603 -0.00033 0.00000 0.00745 0.00755 2.01359 A25 0.93952 0.00194 0.00000 0.01362 0.01345 0.95297 A26 1.66984 -0.00098 0.00000 0.00835 0.00849 1.67833 A27 2.25137 0.00490 0.00000 0.05127 0.05065 2.30201 A28 2.18359 -0.00467 0.00000 -0.02769 -0.02907 2.15452 A29 2.01388 0.00575 0.00000 0.02679 0.02534 2.03922 A30 2.07364 -0.00228 0.00000 -0.01440 -0.01631 2.05734 D1 1.01220 -0.00034 0.00000 -0.06602 -0.06659 0.94561 D2 -1.71330 -0.00512 0.00000 -0.07246 -0.07295 -1.78625 D3 3.12477 0.00271 0.00000 -0.01624 -0.01630 3.10847 D4 0.39928 -0.00207 0.00000 -0.02268 -0.02266 0.37662 D5 -0.18470 -0.00561 0.00000 -0.12010 -0.11971 -0.30441 D6 -2.91019 -0.01038 0.00000 -0.12653 -0.12607 -3.03626 D7 3.14125 -0.00002 0.00000 -0.00105 -0.00105 3.14020 D8 0.87163 0.00627 0.00000 0.04966 0.05010 0.92173 D9 -1.47957 0.00651 0.00000 0.01402 0.01417 -1.46541 D10 1.47935 -0.00650 0.00000 -0.01471 -0.01484 1.46451 D11 -0.79027 -0.00021 0.00000 0.03600 0.03631 -0.75396 D12 -3.14147 0.00003 0.00000 0.00036 0.00037 -3.14110 D13 -0.87189 -0.00628 0.00000 -0.05012 -0.05056 -0.92245 D14 -3.14151 0.00001 0.00000 0.00059 0.00059 -3.14093 D15 0.79047 0.00025 0.00000 -0.03505 -0.03535 0.75512 D16 -1.01279 0.00025 0.00000 0.06422 0.06480 -0.94799 D17 -3.12557 -0.00280 0.00000 0.01410 0.01416 -3.11141 D18 0.18516 0.00563 0.00000 0.12125 0.12080 0.30595 D19 1.71272 0.00504 0.00000 0.07069 0.07119 1.78391 D20 -0.40007 0.00198 0.00000 0.02056 0.02055 -0.37952 D21 2.91066 0.01041 0.00000 0.12772 0.12719 3.03785 D22 3.14125 -0.00002 0.00000 -0.00105 -0.00105 3.14020 D23 -0.87189 -0.00628 0.00000 -0.05012 -0.05056 -0.92245 D24 1.47935 -0.00650 0.00000 -0.01470 -0.01484 1.46451 D25 -1.47957 0.00651 0.00000 0.01401 0.01417 -1.46541 D26 0.79047 0.00025 0.00000 -0.03506 -0.03535 0.75512 D27 -3.14147 0.00003 0.00000 0.00036 0.00037 -3.14110 D28 0.87163 0.00627 0.00000 0.04965 0.05010 0.92173 D29 -3.14151 0.00001 0.00000 0.00059 0.00059 -3.14093 D30 -0.79027 -0.00021 0.00000 0.03600 0.03631 -0.75396 D31 1.01220 -0.00034 0.00000 -0.06603 -0.06659 0.94561 D32 -1.71330 -0.00512 0.00000 -0.07247 -0.07295 -1.78625 D33 -0.18470 -0.00561 0.00000 -0.12010 -0.11971 -0.30441 D34 -2.91019 -0.01038 0.00000 -0.12653 -0.12607 -3.03626 D35 3.12477 0.00271 0.00000 -0.01625 -0.01630 3.10847 D36 0.39928 -0.00207 0.00000 -0.02269 -0.02266 0.37662 D37 -1.01279 0.00025 0.00000 0.06421 0.06480 -0.94799 D38 0.18516 0.00563 0.00000 0.12125 0.12080 0.30595 D39 -3.12557 -0.00280 0.00000 0.01409 0.01416 -3.11141 D40 1.71272 0.00504 0.00000 0.07068 0.07119 1.78391 D41 2.91066 0.01041 0.00000 0.12772 0.12719 3.03785 D42 -0.40007 0.00198 0.00000 0.02056 0.02055 -0.37952 Item Value Threshold Converged? Maximum Force 0.016821 0.000450 NO RMS Force 0.005728 0.000300 NO Maximum Displacement 0.102704 0.001800 NO RMS Displacement 0.038777 0.001200 NO Predicted change in Energy=-1.860492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633944 0.140380 -0.387681 2 6 0 -1.126922 -0.357437 0.808347 3 6 0 -0.227350 0.305044 1.638531 4 6 0 0.230957 -0.305616 -1.641047 5 6 0 1.126829 0.357426 -0.808482 6 6 0 1.630274 -0.139816 0.390105 7 1 0 -2.299740 -0.502251 -0.938986 8 1 0 -1.139417 -1.434031 0.904495 9 1 0 1.139157 1.434000 -0.904871 10 1 0 1.595359 -1.180433 0.661752 11 1 0 2.295990 0.502660 0.941766 12 1 0 -1.598271 1.180821 -0.659872 13 1 0 0.098357 -0.220667 2.520475 14 1 0 -0.040845 1.363515 1.586085 15 1 0 0.043662 -1.363915 -1.588102 16 1 0 -0.094403 0.220281 -2.522958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391178 0.000000 3 C 2.472075 1.391875 0.000000 4 C 2.290786 2.801081 3.367281 0.000000 5 C 2.801081 2.864360 2.797216 1.391178 0.000000 6 C 3.367281 2.797216 2.281937 2.472075 1.391875 7 H 1.077124 2.109419 3.404427 2.633625 3.535173 8 H 2.095959 1.080951 2.096439 3.103390 3.358493 9 H 3.103390 3.358493 3.100125 2.095959 1.080951 10 H 3.643385 2.847741 2.546176 2.815986 2.178558 11 H 4.164500 3.531840 2.625220 3.404202 2.109833 12 H 1.076047 2.178089 2.815859 2.553092 2.850655 13 H 3.404202 2.109833 1.077164 4.164500 3.531840 14 H 2.815986 2.178558 1.076055 3.643385 2.847741 15 H 2.553092 2.850655 3.642806 1.076047 2.178089 16 H 2.633625 3.535173 4.164475 1.077124 2.109419 6 7 8 9 10 6 C 0.000000 7 H 4.164475 0.000000 8 H 3.100125 2.369175 0.000000 9 H 2.096439 3.946675 4.085500 0.000000 10 H 1.076055 4.265453 2.757216 3.081832 0.000000 11 H 1.077164 5.066341 3.943879 2.369752 1.844476 12 H 3.642806 1.844639 3.081435 2.760006 4.185867 13 H 2.625220 4.218771 2.369752 3.943879 2.572357 14 H 2.546176 3.867774 3.081832 2.757216 3.162788 15 H 2.815859 2.579796 2.760006 3.081435 2.739211 16 H 3.404427 2.809721 3.946675 2.369175 3.867774 11 12 13 14 15 11 H 0.000000 12 H 4.265022 0.000000 13 H 2.800913 3.867469 0.000000 14 H 2.572357 2.739211 1.844476 0.000000 15 H 3.867469 3.167528 4.265022 4.185867 0.000000 16 H 4.218771 2.579796 5.066341 4.265453 1.844639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077418 1.142773 -1.236022 2 6 0 -0.533300 1.329184 -0.000040 3 6 0 0.077418 1.138339 1.236049 4 6 0 -0.077418 -1.142773 -1.236022 5 6 0 0.533300 -1.329184 -0.000040 6 6 0 -0.077418 -1.138339 1.236049 7 1 0 -0.533356 1.299679 -2.109253 8 1 0 -1.611708 1.255079 -0.000188 9 1 0 1.611708 -1.255079 -0.000188 10 1 0 -1.144133 -1.091681 1.369604 11 1 0 0.533152 -1.295001 2.109516 12 1 0 1.144080 1.095167 -1.369604 13 1 0 -0.533152 1.295001 2.109516 14 1 0 1.144133 1.091681 1.369604 15 1 0 -1.144080 -1.095167 -1.369604 16 1 0 0.533356 -1.299679 -2.109253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742441 3.6516896 2.2916926 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8658063211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 8.55D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008257 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.597529210 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.022502279 -0.015844538 0.001814556 2 6 0.005406027 0.013429713 -0.005947908 3 6 0.009197964 -0.017331822 -0.019932381 4 6 -0.007519013 0.017609187 0.019851335 5 6 -0.006445064 -0.013552085 0.004445454 6 6 -0.023154160 0.015688135 -0.000248362 7 1 0.000165242 0.006403968 -0.002498145 8 1 -0.011593964 0.003574224 0.007762122 9 1 0.011626857 -0.003570350 -0.007714558 10 1 0.006614795 0.002210311 -0.007319396 11 1 -0.000024115 -0.006474842 0.002382002 12 1 -0.006422404 -0.002266929 0.007192810 13 1 0.001736108 0.006676472 0.000093550 14 1 -0.009003852 -0.002491681 0.003864806 15 1 0.008813186 0.002548502 -0.003735725 16 1 -0.001899886 -0.006608265 -0.000010161 ------------------------------------------------------------------- Cartesian Forces: Max 0.023154160 RMS 0.009769444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011975128 RMS 0.003952638 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 0.01151 0.01456 0.01523 Eigenvalues --- 0.01621 0.02170 0.02184 0.02186 0.02244 Eigenvalues --- 0.02573 0.02701 0.03095 0.03478 0.06072 Eigenvalues --- 0.06795 0.09413 0.09622 0.09727 0.11519 Eigenvalues --- 0.12174 0.12322 0.13281 0.13678 0.14908 Eigenvalues --- 0.14919 0.17792 0.21519 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34518 0.34598 0.34622 0.35581 0.37366 Eigenvalues --- 0.39078 0.390841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D26 1 0.23443 0.23443 0.22194 0.22194 0.22183 D15 D24 D10 D30 D11 1 0.22183 0.22154 0.22154 0.22061 0.22061 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9975 Tangent TS vect // Eig F Eigenval 1 R1 0.03397 -0.00543 0.00000 0.01456 2 R2 -0.65777 0.65996 0.00000 0.00896 3 R3 0.00177 0.00000 -0.02250 0.01151 4 R4 0.00131 0.00000 -0.00019 0.00443 5 R5 -0.03377 0.00548 0.00844 0.01523 6 R6 0.00000 0.00000 0.00000 0.01621 7 R7 0.65777 -0.65996 0.00000 0.02170 8 R8 -0.00177 0.00000 0.00018 0.02184 9 R9 -0.00131 0.00000 0.00000 0.02186 10 R10 -0.03397 0.00543 0.00506 0.02244 11 R11 -0.00131 0.00000 0.00000 0.02573 12 R12 -0.00177 0.00000 0.00098 0.02701 13 R13 0.03377 -0.00548 0.00000 0.03095 14 R14 0.00000 0.00000 0.00030 0.03478 15 R15 0.00131 0.00000 -0.00119 0.06072 16 R16 0.00177 0.00000 -0.02020 0.06795 17 A1 0.07603 -0.07959 0.00645 0.09413 18 A2 0.00607 -0.00471 0.00000 0.09622 19 A3 -0.00424 0.00924 0.00000 0.09727 20 A4 -0.01680 0.01009 -0.00004 0.11519 21 A5 0.00115 0.00406 0.00000 0.12174 22 A6 -0.01597 0.01200 0.00000 0.12322 23 A7 -0.00014 0.00006 -0.00336 0.13281 24 A8 0.01015 0.00009 0.00000 0.13678 25 A9 -0.01002 -0.00008 0.00000 0.14908 26 A10 -0.07601 0.07951 -0.00006 0.14919 27 A11 -0.00604 0.00450 -0.00061 0.17792 28 A12 0.00437 -0.00902 -0.00010 0.21519 29 A13 0.01682 -0.01006 -0.00315 0.34434 30 A14 -0.00128 -0.00430 0.00000 0.34437 31 A15 0.01605 -0.01210 0.00000 0.34437 32 A16 -0.07603 0.07959 -0.00020 0.34437 33 A17 -0.00115 -0.00406 0.00000 0.34441 34 A18 0.01680 -0.01009 0.00000 0.34441 35 A19 0.00424 -0.00924 0.00003 0.34441 36 A20 -0.00607 0.00471 -0.00680 0.34518 37 A21 0.01597 -0.01200 0.00000 0.34598 38 A22 0.00014 -0.00006 -0.00604 0.34622 39 A23 -0.01015 -0.00009 -0.01465 0.35581 40 A24 0.01002 0.00008 0.00000 0.37366 41 A25 0.07601 -0.07951 0.00000 0.39078 42 A26 0.00128 0.00430 0.00077 0.39084 43 A27 -0.01682 0.01006 0.000001000.00000 44 A28 -0.00437 0.00902 0.000001000.00000 45 A29 0.00604 -0.00450 0.000001000.00000 46 A30 -0.01605 0.01210 0.000001000.00000 47 D1 0.06839 -0.06530 0.000001000.00000 48 D2 0.07046 -0.06548 0.000001000.00000 49 D3 0.05431 -0.06067 0.000001000.00000 50 D4 0.05638 -0.06085 0.000001000.00000 51 D5 -0.00852 0.01177 0.000001000.00000 52 D6 -0.00645 0.01159 0.000001000.00000 53 D7 0.00020 -0.00036 0.000001000.00000 54 D8 0.03745 -0.04050 0.000001000.00000 55 D9 0.08232 -0.07892 0.000001000.00000 56 D10 -0.08213 0.07872 0.000001000.00000 57 D11 -0.04488 0.03858 0.000001000.00000 58 D12 -0.00002 0.00016 0.000001000.00000 59 D13 -0.03728 0.04081 0.000001000.00000 60 D14 -0.00003 0.00066 0.000001000.00000 61 D15 0.04484 -0.03775 0.000001000.00000 62 D16 0.06823 -0.06529 0.000001000.00000 63 D17 0.05436 -0.06101 0.000001000.00000 64 D18 -0.00849 0.01058 0.000001000.00000 65 D19 0.07032 -0.06508 0.000001000.00000 66 D20 0.05645 -0.06080 0.000001000.00000 67 D21 -0.00640 0.01079 0.000001000.00000 68 D22 -0.00020 0.00036 0.000001000.00000 69 D23 0.03728 -0.04081 0.000001000.00000 70 D24 0.08213 -0.07872 0.000001000.00000 71 D25 -0.08232 0.07892 0.000001000.00000 72 D26 -0.04484 0.03775 0.000001000.00000 73 D27 0.00002 -0.00016 0.000001000.00000 74 D28 -0.03745 0.04050 0.000001000.00000 75 D29 0.00003 -0.00066 0.000001000.00000 76 D30 0.04488 -0.03858 0.000001000.00000 77 D31 -0.06839 0.06530 0.000001000.00000 78 D32 -0.07046 0.06548 0.000001000.00000 79 D33 0.00852 -0.01177 0.000001000.00000 80 D34 0.00645 -0.01159 0.000001000.00000 81 D35 -0.05431 0.06067 0.000001000.00000 82 D36 -0.05638 0.06085 0.000001000.00000 83 D37 -0.06823 0.06529 0.000001000.00000 84 D38 0.00849 -0.01058 0.000001000.00000 85 D39 -0.05436 0.06101 0.000001000.00000 86 D40 -0.07032 0.06508 0.000001000.00000 87 D41 0.00640 -0.01079 0.000001000.00000 88 D42 -0.05645 0.06080 0.000001000.00000 RFO step: Lambda0=1.456374790D-02 Lambda=-2.29170549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.04085841 RMS(Int)= 0.00186576 Iteration 2 RMS(Cart)= 0.00214201 RMS(Int)= 0.00073103 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00073102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073102 ClnCor: largest displacement from symmetrization is 4.74D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 -0.00727 0.00000 -0.01515 -0.01491 2.61403 R2 6.36324 -0.01198 0.00000 -0.17410 -0.17426 6.18898 R3 2.03547 -0.00264 0.00000 -0.00441 -0.00441 2.03106 R4 2.03343 -0.00422 0.00000 -0.00513 -0.00513 2.02831 R5 2.63026 -0.00613 0.00000 -0.01015 -0.00992 2.62034 R6 2.04270 -0.00274 0.00000 -0.00406 -0.00406 2.03864 R7 6.36324 -0.01198 0.00000 -0.17401 -0.17426 6.18898 R8 2.03554 -0.00266 0.00000 -0.00439 -0.00442 2.03112 R9 2.03345 -0.00420 0.00000 -0.00501 -0.00502 2.02843 R10 2.62894 -0.00727 0.00000 -0.01515 -0.01491 2.61403 R11 2.03343 -0.00422 0.00000 -0.00513 -0.00513 2.02831 R12 2.03547 -0.00264 0.00000 -0.00441 -0.00441 2.03106 R13 2.63026 -0.00613 0.00000 -0.01015 -0.00992 2.62034 R14 2.04270 -0.00274 0.00000 -0.00406 -0.00406 2.03864 R15 2.03345 -0.00420 0.00000 -0.00501 -0.00502 2.02843 R16 2.03554 -0.00266 0.00000 -0.00439 -0.00442 2.03112 A1 0.95003 0.00145 0.00000 0.01294 0.01299 0.96302 A2 2.03960 0.00390 0.00000 0.03027 0.02850 2.06810 A3 2.15482 -0.00353 0.00000 -0.03261 -0.03372 2.12110 A4 2.30202 0.00404 0.00000 0.05722 0.05647 2.35849 A5 1.67775 -0.00095 0.00000 0.00219 0.00224 1.67999 A6 2.05771 -0.00183 0.00000 -0.02133 -0.02283 2.03487 A7 2.18709 -0.00074 0.00000 -0.02793 -0.02756 2.15952 A8 2.01380 0.00093 0.00000 0.01596 0.01585 2.02965 A9 2.01359 0.00081 0.00000 0.01535 0.01519 2.02878 A10 0.95297 0.00222 0.00000 0.02275 0.02263 0.97560 A11 2.03922 0.00348 0.00000 0.02828 0.02599 2.06522 A12 2.15452 -0.00338 0.00000 -0.03388 -0.03547 2.11905 A13 2.30201 0.00382 0.00000 0.05703 0.05608 2.35809 A14 1.67833 -0.00096 0.00000 0.00353 0.00401 1.68234 A15 2.05734 -0.00173 0.00000 -0.02182 -0.02365 2.03369 A16 0.95003 0.00145 0.00000 0.01293 0.01299 0.96302 A17 1.67775 -0.00095 0.00000 0.00219 0.00224 1.67999 A18 2.30202 0.00404 0.00000 0.05722 0.05647 2.35849 A19 2.15482 -0.00353 0.00000 -0.03261 -0.03372 2.12110 A20 2.03960 0.00390 0.00000 0.03027 0.02850 2.06810 A21 2.05771 -0.00183 0.00000 -0.02133 -0.02283 2.03487 A22 2.18709 -0.00074 0.00000 -0.02793 -0.02756 2.15952 A23 2.01380 0.00093 0.00000 0.01596 0.01585 2.02965 A24 2.01359 0.00081 0.00000 0.01535 0.01519 2.02878 A25 0.95297 0.00222 0.00000 0.02276 0.02263 0.97560 A26 1.67833 -0.00096 0.00000 0.00353 0.00401 1.68234 A27 2.30201 0.00382 0.00000 0.05703 0.05608 2.35809 A28 2.15452 -0.00338 0.00000 -0.03388 -0.03547 2.11905 A29 2.03922 0.00348 0.00000 0.02828 0.02599 2.06522 A30 2.05734 -0.00173 0.00000 -0.02182 -0.02365 2.03369 D1 0.94561 -0.00134 0.00000 -0.06678 -0.06728 0.87833 D2 -1.78625 -0.00441 0.00000 -0.08102 -0.08160 -1.86785 D3 3.10847 0.00182 0.00000 -0.01015 -0.00991 3.09856 D4 0.37662 -0.00126 0.00000 -0.02438 -0.02423 0.35238 D5 -0.30441 -0.00467 0.00000 -0.11399 -0.11359 -0.41800 D6 -3.03626 -0.00774 0.00000 -0.12822 -0.12792 3.11901 D7 3.14020 -0.00005 0.00000 -0.00362 -0.00361 3.13659 D8 0.92173 0.00443 0.00000 0.05213 0.05266 0.97439 D9 -1.46541 0.00456 0.00000 0.02173 0.02230 -1.44311 D10 1.46451 -0.00449 0.00000 -0.02343 -0.02396 1.44055 D11 -0.75396 -0.00001 0.00000 0.03232 0.03231 -0.72165 D12 -3.14110 0.00012 0.00000 0.00192 0.00196 -3.13914 D13 -0.92245 -0.00444 0.00000 -0.05294 -0.05343 -0.97588 D14 -3.14093 0.00004 0.00000 0.00282 0.00285 -3.13808 D15 0.75512 0.00017 0.00000 -0.02758 -0.02751 0.72761 D16 -0.94799 0.00098 0.00000 0.05967 0.06023 -0.88776 D17 -3.11141 -0.00223 0.00000 0.00091 0.00063 -3.11078 D18 0.30595 0.00481 0.00000 0.11889 0.11820 0.42416 D19 1.78391 0.00407 0.00000 0.07403 0.07469 1.85860 D20 -0.37952 0.00086 0.00000 0.01526 0.01509 -0.36442 D21 3.03785 0.00791 0.00000 0.13325 0.13267 -3.11267 D22 3.14020 -0.00005 0.00000 -0.00362 -0.00361 3.13659 D23 -0.92245 -0.00444 0.00000 -0.05293 -0.05343 -0.97588 D24 1.46451 -0.00449 0.00000 -0.02342 -0.02396 1.44055 D25 -1.46541 0.00456 0.00000 0.02172 0.02230 -1.44311 D26 0.75512 0.00017 0.00000 -0.02759 -0.02751 0.72761 D27 -3.14110 0.00012 0.00000 0.00192 0.00196 -3.13914 D28 0.92173 0.00443 0.00000 0.05213 0.05266 0.97439 D29 -3.14093 0.00004 0.00000 0.00282 0.00285 -3.13808 D30 -0.75396 -0.00001 0.00000 0.03232 0.03231 -0.72165 D31 0.94561 -0.00134 0.00000 -0.06679 -0.06728 0.87833 D32 -1.78625 -0.00441 0.00000 -0.08102 -0.08160 -1.86785 D33 -0.30441 -0.00467 0.00000 -0.11399 -0.11359 -0.41800 D34 -3.03626 -0.00774 0.00000 -0.12822 -0.12792 3.11901 D35 3.10847 0.00182 0.00000 -0.01016 -0.00991 3.09856 D36 0.37662 -0.00126 0.00000 -0.02439 -0.02423 0.35238 D37 -0.94799 0.00098 0.00000 0.05966 0.06023 -0.88776 D38 0.30595 0.00481 0.00000 0.11889 0.11820 0.42416 D39 -3.11141 -0.00223 0.00000 0.00090 0.00063 -3.11078 D40 1.78391 0.00407 0.00000 0.07402 0.07469 1.85860 D41 3.03785 0.00791 0.00000 0.13325 0.13267 -3.11267 D42 -0.37952 0.00086 0.00000 0.01526 0.01509 -0.36442 Item Value Threshold Converged? Maximum Force 0.011975 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.104492 0.001800 NO RMS Displacement 0.040567 0.001200 NO Predicted change in Energy=-1.354148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590465 0.118517 -0.398105 2 6 0 -1.116110 -0.378181 0.802627 3 6 0 -0.188910 0.280470 1.595854 4 6 0 0.204117 -0.281794 -1.606562 5 6 0 1.116080 0.378177 -0.802671 6 6 0 1.574979 -0.117226 0.408410 7 1 0 -2.278813 -0.481432 -0.965041 8 1 0 -1.188817 -1.445699 0.940225 9 1 0 1.189131 1.445736 -0.939771 10 1 0 1.565804 -1.169089 0.622159 11 1 0 2.262572 0.482096 0.976981 12 1 0 -1.577978 1.169666 -0.614844 13 1 0 0.141490 -0.198959 2.499307 14 1 0 -0.066347 1.345687 1.546066 15 1 0 0.077536 -1.346380 -1.554804 16 1 0 -0.124539 0.198378 -2.510220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383285 0.000000 3 C 2.442633 1.386626 0.000000 4 C 2.200260 2.748906 3.275069 0.000000 5 C 2.748906 2.851619 2.732301 1.383285 0.000000 6 C 3.275069 2.732301 2.163213 2.442633 1.386626 7 H 1.074792 2.118298 3.392104 2.572226 3.505794 8 H 2.097432 1.078803 2.099839 3.127470 3.417128 9 H 3.127470 3.417128 3.112272 2.097432 1.078803 10 H 3.558216 2.801923 2.475546 2.758384 2.150913 11 H 4.107182 3.490841 2.536419 3.390495 2.119529 12 H 1.073334 2.149041 2.758146 2.503219 2.814193 13 H 3.390495 2.119529 1.074823 4.107182 3.490841 14 H 2.758384 2.150913 1.073400 3.558216 2.801923 15 H 2.503219 2.814193 3.555880 1.073334 2.149041 16 H 2.572226 3.505794 4.107399 1.074792 2.118298 6 7 8 9 10 6 C 0.000000 7 H 4.107399 0.000000 8 H 3.112272 2.397487 0.000000 9 H 2.099839 3.967525 4.189204 0.000000 10 H 1.073400 4.215822 2.786686 3.069010 0.000000 11 H 1.074823 5.032297 3.953459 2.398920 1.826964 12 H 3.555880 1.827548 3.067544 2.799766 4.108932 13 H 2.536419 4.235489 2.398920 3.953459 2.548237 14 H 2.475546 3.813008 3.069010 2.786686 3.137136 15 H 2.758146 2.578436 2.799766 3.067544 2.643018 16 H 3.392104 2.736899 3.967525 2.397487 3.813008 11 12 13 14 15 11 H 0.000000 12 H 4.213845 0.000000 13 H 2.698203 3.811515 0.000000 14 H 2.548237 2.643018 1.826964 0.000000 15 H 3.811515 3.155113 4.213845 4.108932 0.000000 16 H 4.235489 2.578436 5.032297 4.215822 1.827548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124108 1.093107 -1.221334 2 6 0 -0.474664 1.344480 0.000043 3 6 0 0.124108 1.074463 1.221228 4 6 0 -0.124108 -1.093107 -1.221334 5 6 0 0.474664 -1.344480 0.000043 6 6 0 -0.124108 -1.074463 1.221228 7 1 0 -0.432947 1.298157 -2.117338 8 1 0 -1.551652 1.407030 0.000346 9 1 0 1.551652 -1.407030 0.000346 10 1 0 -1.191471 -1.020197 1.321126 11 1 0 0.432153 -1.278014 2.118103 12 1 0 1.191110 1.034380 -1.321855 13 1 0 -0.432153 1.278014 2.118103 14 1 0 1.191471 1.020197 1.321126 15 1 0 -1.191110 -1.034380 -1.321855 16 1 0 0.432947 -1.298157 -2.117338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4703588 3.8235177 2.3776875 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7356523882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 8.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.000000 0.000000 0.025261 Ang= 2.89 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.610780606 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.013129496 -0.008690939 0.001691707 2 6 -0.001226788 0.002478463 -0.004125745 3 6 0.011527226 -0.008741241 -0.012785034 4 6 -0.003755544 0.009794954 0.011863083 5 6 -0.003218413 -0.003001995 -0.002302042 6 6 -0.016673771 0.008135108 0.005343100 7 1 -0.000282329 0.002948641 -0.001544864 8 1 -0.007482005 0.002373512 0.005093966 9 1 0.007587287 -0.002361113 -0.004941728 10 1 0.004793243 0.000130714 -0.003915146 11 1 0.001111195 -0.003294628 0.001077583 12 1 -0.003780079 -0.000392040 0.003278807 13 1 0.000358375 0.003467706 0.001047424 14 1 -0.005342512 -0.000195404 0.003120900 15 1 0.004369438 0.000461452 -0.002426590 16 1 -0.001114820 -0.003113190 -0.000475421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016673771 RMS 0.005858322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006461235 RMS 0.002330428 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 --- 0.00447 0.00870 0.01253 0.01444 0.01515 Eigenvalues --- 0.01622 0.02144 0.02174 0.02181 0.02232 Eigenvalues --- 0.02543 0.02711 0.03202 0.03561 0.05898 Eigenvalues --- 0.06684 0.09031 0.09066 0.09293 0.11336 Eigenvalues --- 0.12159 0.12531 0.13119 0.14004 0.14906 Eigenvalues --- 0.14919 0.17960 0.21356 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34527 0.34598 0.34620 0.35707 0.37350 Eigenvalues --- 0.39077 0.391791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D9 1 0.23928 0.23928 0.22398 0.22398 0.22315 D25 D24 D10 D30 D11 1 0.22315 0.22193 0.22193 0.22026 0.22026 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9961 Tangent TS vect // Eig F Eigenval 1 R1 0.03246 -0.00591 0.00000 0.01444 2 R2 -0.65729 0.65647 0.00000 0.00870 3 R3 0.00177 0.00000 -0.01672 0.01253 4 R4 0.00130 0.00000 -0.00057 0.00447 5 R5 -0.03167 0.00613 0.00504 0.01515 6 R6 0.00000 0.00000 0.00000 0.01622 7 R7 0.65729 -0.65647 0.00000 0.02144 8 R8 -0.00177 0.00000 0.00139 0.02174 9 R9 -0.00130 0.00000 0.00000 0.02181 10 R10 -0.03246 0.00591 0.00271 0.02232 11 R11 -0.00130 0.00000 0.00000 0.02543 12 R12 -0.00177 0.00000 0.00079 0.02711 13 R13 0.03167 -0.00613 0.00000 0.03202 14 R14 0.00000 0.00000 0.00065 0.03561 15 R15 0.00130 0.00000 -0.00266 0.05898 16 R16 0.00177 0.00000 -0.00973 0.06684 17 A1 0.07530 -0.07863 0.00278 0.09031 18 A2 0.00397 -0.00791 0.00000 0.09066 19 A3 -0.00766 0.00700 0.00000 0.09293 20 A4 -0.01685 0.01426 -0.00056 0.11336 21 A5 0.00365 0.00927 0.00000 0.12159 22 A6 -0.01621 0.01592 0.00000 0.12531 23 A7 -0.00050 0.00033 -0.00182 0.13119 24 A8 0.01032 0.00010 0.00000 0.14004 25 A9 -0.00984 -0.00013 0.00000 0.14906 26 A10 -0.07521 0.07844 -0.00028 0.14919 27 A11 -0.00382 0.00711 -0.00314 0.17960 28 A12 0.00818 -0.00605 -0.00189 0.21356 29 A13 0.01691 -0.01397 -0.00065 0.34436 30 A14 -0.00415 -0.01003 0.00000 0.34437 31 A15 0.01655 -0.01605 0.00000 0.34437 32 A16 -0.07530 0.07863 -0.00015 0.34437 33 A17 -0.00365 -0.00927 0.00000 0.34441 34 A18 0.01685 -0.01426 0.00000 0.34441 35 A19 0.00766 -0.00700 -0.00009 0.34441 36 A20 -0.00397 0.00791 -0.00166 0.34527 37 A21 0.01621 -0.01592 0.00000 0.34598 38 A22 0.00050 -0.00033 -0.00232 0.34620 39 A23 -0.01032 -0.00010 -0.00281 0.35707 40 A24 0.00984 0.00013 0.00000 0.37350 41 A25 0.07521 -0.07844 0.00000 0.39077 42 A26 0.00415 0.01003 0.00437 0.39179 43 A27 -0.01691 0.01397 0.000001000.00000 44 A28 -0.00818 0.00605 0.000001000.00000 45 A29 0.00382 -0.00711 0.000001000.00000 46 A30 -0.01655 0.01605 0.000001000.00000 47 D1 0.06675 -0.06370 0.000001000.00000 48 D2 0.06878 -0.06454 0.000001000.00000 49 D3 0.05578 -0.05461 0.000001000.00000 50 D4 0.05782 -0.05545 0.000001000.00000 51 D5 -0.00824 -0.00560 0.000001000.00000 52 D6 -0.00620 -0.00644 0.000001000.00000 53 D7 0.00085 -0.00118 0.000001000.00000 54 D8 0.03820 -0.02640 0.000001000.00000 55 D9 0.08531 -0.09200 0.000001000.00000 56 D10 -0.08455 0.09185 0.000001000.00000 57 D11 -0.04720 0.06663 0.000001000.00000 58 D12 -0.00009 0.00103 0.000001000.00000 59 D13 -0.03747 0.02753 0.000001000.00000 60 D14 -0.00012 0.00231 0.000001000.00000 61 D15 0.04699 -0.06329 0.000001000.00000 62 D16 0.06607 -0.06331 0.000001000.00000 63 D17 0.05590 -0.05581 0.000001000.00000 64 D18 -0.00803 -0.00907 0.000001000.00000 65 D19 0.06818 -0.06243 0.000001000.00000 66 D20 0.05802 -0.05492 0.000001000.00000 67 D21 -0.00592 -0.00818 0.000001000.00000 68 D22 -0.00085 0.00118 0.000001000.00000 69 D23 0.03747 -0.02753 0.000001000.00000 70 D24 0.08455 -0.09185 0.000001000.00000 71 D25 -0.08531 0.09200 0.000001000.00000 72 D26 -0.04699 0.06329 0.000001000.00000 73 D27 0.00009 -0.00103 0.000001000.00000 74 D28 -0.03820 0.02640 0.000001000.00000 75 D29 0.00012 -0.00231 0.000001000.00000 76 D30 0.04720 -0.06663 0.000001000.00000 77 D31 -0.06675 0.06370 0.000001000.00000 78 D32 -0.06878 0.06454 0.000001000.00000 79 D33 0.00824 0.00560 0.000001000.00000 80 D34 0.00620 0.00644 0.000001000.00000 81 D35 -0.05578 0.05461 0.000001000.00000 82 D36 -0.05782 0.05545 0.000001000.00000 83 D37 -0.06607 0.06331 0.000001000.00000 84 D38 0.00803 0.00907 0.000001000.00000 85 D39 -0.05590 0.05581 0.000001000.00000 86 D40 -0.06818 0.06243 0.000001000.00000 87 D41 0.00592 0.00818 0.000001000.00000 88 D42 -0.05802 0.05492 0.000001000.00000 RFO step: Lambda0=1.444178910D-02 Lambda=-1.34785409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.05001173 RMS(Int)= 0.00257341 Iteration 2 RMS(Cart)= 0.00303691 RMS(Int)= 0.00106932 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00106931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106931 ClnCor: largest displacement from symmetrization is 7.94D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00369 0.00000 -0.00998 -0.00961 2.60442 R2 6.18898 -0.00646 0.00000 -0.16579 -0.16619 6.02279 R3 2.03106 -0.00065 0.00000 -0.00021 -0.00021 2.03086 R4 2.02831 -0.00109 0.00000 0.00114 0.00114 2.02945 R5 2.62034 0.00137 0.00000 0.01537 0.01574 2.63608 R6 2.03864 -0.00119 0.00000 -0.00253 -0.00253 2.03611 R7 6.18898 -0.00646 0.00000 -0.16594 -0.16619 6.02279 R8 2.03112 -0.00056 0.00000 0.00030 0.00036 2.03148 R9 2.02843 -0.00095 0.00000 0.00192 0.00192 2.03036 R10 2.61403 -0.00369 0.00000 -0.00998 -0.00961 2.60442 R11 2.02831 -0.00109 0.00000 0.00114 0.00114 2.02945 R12 2.03106 -0.00065 0.00000 -0.00021 -0.00021 2.03086 R13 2.62034 0.00137 0.00000 0.01537 0.01574 2.63608 R14 2.03864 -0.00119 0.00000 -0.00253 -0.00253 2.03611 R15 2.02843 -0.00095 0.00000 0.00192 0.00192 2.03036 R16 2.03112 -0.00056 0.00000 0.00030 0.00036 2.03148 A1 0.96302 -0.00031 0.00000 0.00121 0.00152 0.96454 A2 2.06810 0.00255 0.00000 0.02023 0.01925 2.08735 A3 2.12110 -0.00212 0.00000 -0.02048 -0.02090 2.10019 A4 2.35849 0.00326 0.00000 0.06356 0.06316 2.42165 A5 1.67999 -0.00088 0.00000 -0.01005 -0.01053 1.66946 A6 2.03487 -0.00136 0.00000 -0.02237 -0.02308 2.01179 A7 2.15952 -0.00208 0.00000 -0.03163 -0.03098 2.12854 A8 2.02965 0.00148 0.00000 0.01792 0.01773 2.04738 A9 2.02878 0.00093 0.00000 0.01483 0.01452 2.04329 A10 0.97560 0.00310 0.00000 0.05359 0.05318 1.02878 A11 2.06522 0.00057 0.00000 0.00859 0.00421 2.06942 A12 2.11905 -0.00154 0.00000 -0.03377 -0.03678 2.08227 A13 2.35809 0.00230 0.00000 0.06412 0.06332 2.42141 A14 1.68234 -0.00079 0.00000 0.00178 0.00325 1.68559 A15 2.03369 -0.00095 0.00000 -0.02761 -0.03078 2.00291 A16 0.96302 -0.00031 0.00000 0.00122 0.00152 0.96454 A17 1.67999 -0.00088 0.00000 -0.01005 -0.01053 1.66946 A18 2.35849 0.00326 0.00000 0.06355 0.06316 2.42165 A19 2.12110 -0.00212 0.00000 -0.02048 -0.02090 2.10019 A20 2.06810 0.00255 0.00000 0.02023 0.01925 2.08735 A21 2.03487 -0.00136 0.00000 -0.02237 -0.02308 2.01179 A22 2.15952 -0.00208 0.00000 -0.03163 -0.03098 2.12854 A23 2.02965 0.00148 0.00000 0.01792 0.01773 2.04738 A24 2.02878 0.00093 0.00000 0.01483 0.01452 2.04329 A25 0.97560 0.00310 0.00000 0.05357 0.05318 1.02878 A26 1.68234 -0.00079 0.00000 0.00178 0.00325 1.68559 A27 2.35809 0.00230 0.00000 0.06412 0.06332 2.42141 A28 2.11905 -0.00154 0.00000 -0.03376 -0.03678 2.08227 A29 2.06522 0.00057 0.00000 0.00859 0.00421 2.06942 A30 2.03369 -0.00095 0.00000 -0.02761 -0.03078 2.00291 D1 0.87833 -0.00279 0.00000 -0.10871 -0.10884 0.76949 D2 -1.86785 -0.00402 0.00000 -0.11614 -0.11640 -1.98424 D3 3.09856 -0.00001 0.00000 -0.03982 -0.03965 3.05891 D4 0.35238 -0.00124 0.00000 -0.04725 -0.04721 0.30517 D5 -0.41800 -0.00314 0.00000 -0.11323 -0.11322 -0.53122 D6 3.11901 -0.00437 0.00000 -0.12066 -0.12078 2.99823 D7 3.13659 -0.00022 0.00000 -0.02298 -0.02318 3.11341 D8 0.97439 0.00210 0.00000 0.03765 0.03803 1.01242 D9 -1.44311 0.00224 0.00000 0.00427 0.00492 -1.43819 D10 1.44055 -0.00196 0.00000 -0.01852 -0.01910 1.42145 D11 -0.72165 0.00037 0.00000 0.04211 0.04210 -0.67955 D12 -3.13914 0.00050 0.00000 0.00873 0.00899 -3.13015 D13 -0.97588 -0.00213 0.00000 -0.04160 -0.04205 -1.01793 D14 -3.13808 0.00020 0.00000 0.01903 0.01916 -3.11892 D15 0.72761 0.00033 0.00000 -0.01435 -0.01395 0.71366 D16 -0.88776 0.00119 0.00000 0.06768 0.06831 -0.81945 D17 -3.11078 -0.00186 0.00000 -0.01529 -0.01530 -3.12608 D18 0.42416 0.00388 0.00000 0.14284 0.14146 0.56562 D19 1.85860 0.00253 0.00000 0.07575 0.07655 1.93515 D20 -0.36442 -0.00052 0.00000 -0.00722 -0.00706 -0.37148 D21 -3.11267 0.00522 0.00000 0.15091 0.14970 -2.96297 D22 3.13659 -0.00022 0.00000 -0.02298 -0.02318 3.11341 D23 -0.97588 -0.00213 0.00000 -0.04161 -0.04205 -1.01793 D24 1.44055 -0.00196 0.00000 -0.01854 -0.01910 1.42145 D25 -1.44311 0.00224 0.00000 0.00429 0.00492 -1.43819 D26 0.72761 0.00033 0.00000 -0.01434 -0.01395 0.71366 D27 -3.13914 0.00050 0.00000 0.00873 0.00899 -3.13015 D28 0.97439 0.00210 0.00000 0.03766 0.03803 1.01242 D29 -3.13808 0.00020 0.00000 0.01903 0.01916 -3.11892 D30 -0.72165 0.00037 0.00000 0.04210 0.04210 -0.67955 D31 0.87833 -0.00279 0.00000 -0.10869 -0.10884 0.76949 D32 -1.86785 -0.00402 0.00000 -0.11612 -0.11640 -1.98424 D33 -0.41800 -0.00314 0.00000 -0.11322 -0.11322 -0.53122 D34 3.11901 -0.00437 0.00000 -0.12065 -0.12078 2.99823 D35 3.09856 -0.00001 0.00000 -0.03981 -0.03965 3.05891 D36 0.35238 -0.00124 0.00000 -0.04724 -0.04721 0.30517 D37 -0.88776 0.00119 0.00000 0.06770 0.06831 -0.81945 D38 0.42416 0.00388 0.00000 0.14285 0.14146 0.56562 D39 -3.11078 -0.00186 0.00000 -0.01528 -0.01530 -3.12608 D40 1.85860 0.00253 0.00000 0.07577 0.07655 1.93515 D41 -3.11267 0.00522 0.00000 0.15091 0.14970 -2.96297 D42 -0.36442 -0.00052 0.00000 -0.00721 -0.00706 -0.37148 Item Value Threshold Converged? Maximum Force 0.006461 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.153012 0.001800 NO RMS Displacement 0.049780 0.001200 NO Predicted change in Energy=-8.672150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574538 0.089759 -0.396231 2 6 0 -1.117181 -0.403688 0.806586 3 6 0 -0.120270 0.241810 1.538297 4 6 0 0.198013 -0.251878 -1.594231 5 6 0 1.118213 0.403810 -0.805093 6 6 0 1.494009 -0.080018 0.448138 7 1 0 -2.288487 -0.477006 -0.965439 8 1 0 -1.263705 -1.453873 0.997821 9 1 0 1.268807 1.454474 -0.990443 10 1 0 1.516629 -1.140814 0.617178 11 1 0 2.205931 0.482950 1.024232 12 1 0 -1.574247 1.147157 -0.583986 13 1 0 0.205722 -0.198918 2.463034 14 1 0 -0.051343 1.313388 1.501635 15 1 0 0.103244 -1.320404 -1.543093 16 1 0 -0.121132 0.193214 -2.518883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378200 0.000000 3 C 2.424957 1.394955 0.000000 4 C 2.166531 2.741661 3.187125 0.000000 5 C 2.741661 2.871680 2.655477 1.378200 0.000000 6 C 3.187125 2.655477 1.974313 2.424957 1.394955 7 H 1.074682 2.125418 3.389181 2.574635 3.522378 8 H 2.103045 1.077464 2.115395 3.209384 3.517814 9 H 3.209384 3.517814 3.129635 2.103045 1.077464 10 H 3.478020 2.741566 2.332283 2.723837 2.137160 11 H 4.057618 3.446240 2.394498 3.380541 2.129747 12 H 1.073938 2.132538 2.727231 2.473621 2.801927 13 H 3.380541 2.129747 1.075012 4.057618 3.446240 14 H 2.723837 2.137160 1.074418 3.478020 2.741566 15 H 2.473621 2.801927 3.461998 1.073938 2.132538 16 H 2.574635 3.522378 4.057471 1.074682 2.125418 6 7 8 9 10 6 C 0.000000 7 H 4.057471 0.000000 8 H 3.129635 2.420503 0.000000 9 H 2.115395 4.047911 4.338813 0.000000 10 H 1.074418 4.174233 2.823677 3.062904 0.000000 11 H 1.075012 5.008003 3.973708 2.425072 1.810370 12 H 3.461998 1.814814 3.060050 2.888357 4.028787 13 H 2.394498 4.248863 2.425072 3.973708 2.452106 14 H 2.332283 3.781107 3.062904 2.823677 3.043667 15 H 2.727231 2.601034 2.888357 3.060050 2.587795 16 H 3.389181 2.749511 4.047911 2.420503 3.781107 11 12 13 14 15 11 H 0.000000 12 H 4.161404 0.000000 13 H 2.556546 3.776842 0.000000 14 H 2.452106 2.587795 1.810370 0.000000 15 H 3.776842 3.134122 4.161404 4.028787 0.000000 16 H 4.248863 2.601034 5.008003 4.174233 1.814814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059992 1.081603 -1.212401 2 6 0 -0.544552 1.328570 0.001258 3 6 0 0.059992 0.985332 1.210644 4 6 0 -0.059992 -1.081603 -1.212401 5 6 0 0.544552 -1.328570 0.001258 6 6 0 -0.059992 -0.985332 1.210644 7 1 0 -0.471534 1.291359 -2.122580 8 1 0 -1.615362 1.448077 0.004844 9 1 0 1.615362 -1.448077 0.004844 10 1 0 -1.130868 -1.018388 1.291299 11 1 0 0.466890 -1.189956 2.125070 12 1 0 1.130694 1.084994 -1.295639 13 1 0 -0.466890 1.189956 2.125070 14 1 0 1.130868 1.018388 1.291299 15 1 0 -1.130694 -1.084994 -1.295639 16 1 0 0.471534 -1.291359 -2.122580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532908 3.9719433 2.4413308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9739604861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 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= 8.02D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_antI2_qst2_opt+freq_e.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.000000 0.000000 -0.022041 Ang= -2.53 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=5820854. 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) = -231.620144215 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.002462785 -0.002734862 0.017369542 2 6 -0.011310298 -0.003474052 -0.017635350 3 6 0.024346812 0.004288441 -0.008148212 4 6 0.016847962 0.004429072 0.003431510 5 6 -0.012665627 0.000650295 -0.017033979 6 6 -0.015927911 -0.003296907 0.020321993 7 1 0.001023809 0.000214996 -0.001291436 8 1 -0.003226003 0.001379698 0.002313416 9 1 0.003407466 -0.001358326 -0.002051019 10 1 0.006711311 -0.000683961 -0.004056667 11 1 0.003123690 -0.002001700 -0.001041602 12 1 0.000136551 -0.001148205 0.000143757 13 1 -0.002233599 0.002106530 0.002328678 14 1 -0.006218660 0.000741983 0.004769044 15 1 -0.000001795 0.001164076 0.000051100 16 1 -0.001550923 -0.000277077 0.000529225 ------------------------------------------------------------------- Cartesian Forces: Max 0.024346812 RMS 0.008016629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014876837 RMS 0.004392770 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 --- -0.01294 0.00465 0.00821 0.01417 0.01572 Eigenvalues --- 0.01625 0.02046 0.02064 0.02218 0.02392 Eigenvalues --- 0.02564 0.02719 0.03346 0.04381 0.05762 Eigenvalues --- 0.06512 0.08412 0.08852 0.08917 0.11205 Eigenvalues --- 0.11924 0.12682 0.12974 0.14869 0.14898 Eigenvalues --- 0.14928 0.18613 0.21159 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34527 0.34598 0.34618 0.35862 0.37362 Eigenvalues --- 0.39064 0.395481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D21 D41 D18 D38 D2 1 0.31922 0.31922 0.26539 0.26539 -0.20360 D32 D30 D11 A25 A10 1 -0.20360 0.17980 0.17980 0.15469 0.15469 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9862 Tangent TS vect // Eig F Eigenval 1 R1 0.03244 -0.00596 0.00000 0.01417 2 R2 -0.65777 0.64636 -0.00076 0.00465 3 R3 0.00178 0.00000 0.00000 0.00821 4 R4 0.00131 0.00000 0.02335 -0.01294 5 R5 -0.02820 0.00706 -0.00050 0.01572 6 R6 0.00000 0.00000 0.00000 0.01625 7 R7 0.65777 -0.64636 0.00000 0.02046 8 R8 -0.00178 0.00000 0.00029 0.02064 9 R9 -0.00131 0.00000 0.00000 0.02218 10 R10 -0.03244 0.00596 0.00183 0.02392 11 R11 -0.00131 0.00000 0.00000 0.02564 12 R12 -0.00178 0.00000 0.00041 0.02719 13 R13 0.02820 -0.00706 0.00000 0.03346 14 R14 0.00000 0.00000 -0.00150 0.04381 15 R15 0.00131 0.00000 -0.00644 0.05762 16 R16 0.00178 0.00000 0.00174 0.06512 17 A1 0.07457 -0.07679 0.00000 0.08412 18 A2 0.00136 -0.01540 -0.00023 0.08852 19 A3 -0.00986 0.00528 0.00000 0.08917 20 A4 -0.01506 0.01938 -0.00476 0.11205 21 A5 0.00353 0.01348 0.00000 0.11924 22 A6 -0.01583 0.01911 0.00000 0.12682 23 A7 -0.00226 0.00192 0.00142 0.12974 24 A8 0.01221 -0.00004 0.00000 0.14869 25 A9 -0.00994 -0.00037 -0.00169 0.14898 26 A10 -0.07431 0.07635 0.00000 0.14928 27 A11 -0.00012 0.01116 -0.01702 0.18613 28 A12 0.01259 -0.00042 -0.00457 0.21159 29 A13 0.01526 -0.01709 -0.00022 0.34436 30 A14 -0.00631 -0.01609 0.00000 0.34437 31 A15 0.01764 -0.01875 0.00000 0.34437 32 A16 -0.07457 0.07679 0.00029 0.34437 33 A17 -0.00353 -0.01348 0.00000 0.34441 34 A18 0.01506 -0.01938 0.00000 0.34441 35 A19 0.00986 -0.00528 -0.00127 0.34442 36 A20 -0.00136 0.01540 -0.00100 0.34527 37 A21 0.01583 -0.01911 0.00000 0.34598 38 A22 0.00226 -0.00192 -0.00125 0.34618 39 A23 -0.01221 0.00004 -0.00056 0.35862 40 A24 0.00994 0.00037 0.00000 0.37362 41 A25 0.07431 -0.07635 0.00000 0.39064 42 A26 0.00631 0.01609 0.02755 0.39548 43 A27 -0.01526 0.01709 0.000001000.00000 44 A28 -0.01259 0.00042 0.000001000.00000 45 A29 0.00012 -0.01116 0.000001000.00000 46 A30 -0.01764 0.01875 0.000001000.00000 47 D1 0.06422 -0.06058 0.000001000.00000 48 D2 0.06624 -0.06486 0.000001000.00000 49 D3 0.05623 -0.04167 0.000001000.00000 50 D4 0.05825 -0.04595 0.000001000.00000 51 D5 -0.00920 -0.01419 0.000001000.00000 52 D6 -0.00718 -0.01847 0.000001000.00000 53 D7 0.00438 -0.00484 0.000001000.00000 54 D8 0.03962 -0.01194 0.000001000.00000 55 D9 0.08960 -0.11039 0.000001000.00000 56 D10 -0.08561 0.11262 0.000001000.00000 57 D11 -0.05038 0.10553 0.000001000.00000 58 D12 -0.00039 0.00708 0.000001000.00000 59 D13 -0.03589 0.01738 0.000001000.00000 60 D14 -0.00065 0.01029 0.000001000.00000 61 D15 0.04934 -0.08816 0.000001000.00000 62 D16 0.06046 -0.05736 0.000001000.00000 63 D17 0.05644 -0.04803 0.000001000.00000 64 D18 -0.00797 -0.02659 0.000001000.00000 65 D19 0.06308 -0.05302 0.000001000.00000 66 D20 0.05907 -0.04369 0.000001000.00000 67 D21 -0.00535 -0.02225 0.000001000.00000 68 D22 -0.00438 0.00484 0.000001000.00000 69 D23 0.03589 -0.01738 0.000001000.00000 70 D24 0.08561 -0.11262 0.000001000.00000 71 D25 -0.08960 0.11039 0.000001000.00000 72 D26 -0.04934 0.08816 0.000001000.00000 73 D27 0.00039 -0.00708 0.000001000.00000 74 D28 -0.03962 0.01194 0.000001000.00000 75 D29 0.00065 -0.01029 0.000001000.00000 76 D30 0.05038 -0.10553 0.000001000.00000 77 D31 -0.06422 0.06058 0.000001000.00000 78 D32 -0.06624 0.06486 0.000001000.00000 79 D33 0.00920 0.01419 0.000001000.00000 80 D34 0.00718 0.01847 0.000001000.00000 81 D35 -0.05623 0.04167 0.000001000.00000 82 D36 -0.05825 0.04595 0.000001000.00000 83 D37 -0.06046 0.05736 0.000001000.00000 84 D38 0.00797 0.02659 0.000001000.00000 85 D39 -0.05644 0.04803 0.000001000.00000 86 D40 -0.06308 0.05302 0.000001000.00000 87 D41 0.00535 0.02225 0.000001000.00000 88 D42 -0.05907 0.04369 0.000001000.00000 RFO step: Lambda0=1.417258549D-02 Lambda= 1.43391818D-02. Inconsistency: ModMin= 2 Eigenvalue= 4.64786518D-03. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Oct 13 15:27:56 2015. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1