Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 672. 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. 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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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43746 0.35295 1.61334 C -0.89604 0.28862 1.61334 C -1.79684 1.42422 1.61334 C -1.43073 2.70809 1.61334 C -0.31255 2.29926 0.59877 C 0.38021 1.18176 0.43058 H 1.06185 -0.54986 1.61334 H 0.99249 1.29991 1.61334 H -1.3988 -0.69566 1.61334 H -2.86971 1.15865 1.61334 H -2.16776 3.52154 1.61334 H -0.38231 3.03305 1.61334 H -0.09173 0.20464 0.35959 H 1.4648 1.17041 0.3528 H -1.39714 2.3106 0.67655 H 0.15939 3.27638 0.66977 Add virtual bond connecting atoms H15 and C4 Dist= 1.92D+00. Add virtual bond connecting atoms H16 and H12 Dist= 2.11D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.40972 -0.08923 0.29828 C 0.66923 -1.29107 -0.15709 C -0.66857 -1.2914 -0.15716 C -1.4097 -0.08995 0.2982 C -0.75943 1.20124 -0.16687 C 0.75885 1.20155 -0.16705 H 2.46927 -0.11986 -0.06886 H 1.44909 -0.10192 1.42263 H 1.26324 -2.1597 -0.47168 H -1.26213 -2.16032 -0.47179 H -2.46919 -0.12107 -0.0691 H -1.44924 -0.10277 1.42254 H 1.11542 1.42112 -1.20919 H 1.12975 2.0387 0.48195 H -1.11633 1.421 -1.20886 H -1.13053 2.03803 0.48248 Iteration 1 RMS(Cart)= 0.09334191 RMS(Int)= 0.70137088 Iteration 2 RMS(Cart)= 0.05190698 RMS(Int)= 0.69569359 Iteration 3 RMS(Cart)= 0.04323938 RMS(Int)= 0.69647155 Iteration 4 RMS(Cart)= 0.02933054 RMS(Int)= 0.69995119 Iteration 5 RMS(Cart)= 0.01494209 RMS(Int)= 0.70297012 Iteration 6 RMS(Cart)= 0.00975322 RMS(Int)= 0.70553437 Iteration 7 RMS(Cart)= 0.00945968 RMS(Int)= 0.70786234 Iteration 8 RMS(Cart)= 0.00951146 RMS(Int)= 0.71017585 Iteration 9 RMS(Cart)= 0.00665765 RMS(Int)= 0.71192977 Iteration 10 RMS(Cart)= 0.00292650 RMS(Int)= 0.71276350 Iteration 11 RMS(Cart)= 0.00151550 RMS(Int)= 0.71314860 Iteration 12 RMS(Cart)= 0.00081203 RMS(Int)= 0.71332554 Iteration 13 RMS(Cart)= 0.00044443 RMS(Int)= 0.71340719 Iteration 14 RMS(Cart)= 0.00024635 RMS(Int)= 0.71344522 Iteration 15 RMS(Cart)= 0.00013753 RMS(Int)= 0.71346316 Iteration 16 RMS(Cart)= 0.00007706 RMS(Int)= 0.71347175 Iteration 17 RMS(Cart)= 0.00004326 RMS(Int)= 0.71347592 Iteration 18 RMS(Cart)= 0.00002430 RMS(Int)= 0.71347799 Iteration 19 RMS(Cart)= 0.00001365 RMS(Int)= 0.71347902 Iteration 20 RMS(Cart)= 0.00000767 RMS(Int)= 0.71347955 Iteration 21 RMS(Cart)= 0.00000431 RMS(Int)= 0.71347983 Iteration 22 RMS(Cart)= 0.00000242 RMS(Int)= 0.71347997 Iteration 23 RMS(Cart)= 0.00000136 RMS(Int)= 0.71348005 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.71348009 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.71348011 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.71348013 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.71348013 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.71348014 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.71348014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.71348014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.71348014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.71348014 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.71348014 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5229 2.6688 0.1401 0.1459 1.0418 2 2.7314 2.7836 0.0692 0.0522 0.7547 3 2.0743 2.0971 0.0228 0.0228 1.0000 4 2.0742 2.1002 0.0260 0.0260 1.0000 5 2.7391 2.6328 -0.1055 -0.1064 1.0081 6 2.0886 2.0821 -0.0065 -0.0065 7 2.5229 2.6555 0.1401 0.1326 0.9467 8 2.0886 2.0821 -0.0065 -0.0065 9 2.9560 2.9749 -0.0431 0.0189 -0.4400 10 2.0743 2.0971 0.0228 0.0228 1.0000 11 2.0742 2.0661 0.0260 -0.0081 -0.3126 12 1.9241 3.0167 1.0733 1.0926 1.0179 13 2.5049 2.6911 0.1821 0.1862 1.0226 14 2.0550 2.0273 0.0337 -0.0276 -0.8187 15 2.0550 2.1370 0.0330 0.0820 2.4890 16 2.0550 2.0887 0.0337 0.0337 1.0000 17 2.0550 2.0879 0.0330 0.0330 1.0000 18 2.1068 3.2492 1.1762 1.1423 0.9712 19 1.5589 1.7725 0.2012 0.2136 1.0617 20 2.1277 2.0494 -0.1002 -0.0783 0.7811 21 2.1491 2.1688 -0.1289 0.0197 -0.1528 22 2.0877 2.0470 -0.0915 -0.0407 0.4447 23 1.0762 1.3738 0.4159 0.2976 0.7155 24 2.0064 1.9317 -0.0687 -0.0747 1.0863 25 2.1932 2.1580 -0.0497 -0.0352 0.7081 26 2.0912 2.0616 -0.0219 -0.0296 1.3518 27 1.9987 2.0632 0.0716 0.0645 0.9007 28 2.1932 2.1429 -0.0497 -0.0503 1.0114 29 1.9987 2.0737 0.0716 0.0749 1.0465 30 2.0912 2.0661 -0.0219 -0.0252 1.1483 31 1.5155 1.7107 0.2230 0.1952 0.8757 32 2.1277 2.0454 -0.1002 -0.0823 0.8211 33 2.1491 2.1683 -0.1289 0.0191 -0.1485 34 1.1957 1.5305 0.3322 0.3349 1.0079 35 2.3099 2.1126 -0.2026 -0.1974 0.9741 36 0.9205 1.3804 0.4937 0.4599 0.9316 37 2.0064 1.9360 -0.0688 -0.0703 1.0232 38 1.8875 1.6335 -0.1989 -0.2540 1.2773 39 1.6550 2.0286 0.3540 0.3736 1.0553 40 2.3135 2.1980 -0.1500 -0.1154 0.7696 41 0.7043 1.2451 0.5932 0.5408 0.9117 42 1.6039 1.7159 0.1438 0.1121 0.7796 43 2.1402 2.0266 -0.1231 -0.1136 0.9232 44 2.1400 2.0443 -0.1162 -0.0957 0.8242 45 2.0029 2.0842 -0.0711 0.0812 -1.1421 46 1.9826 1.9698 0.0154 -0.0129 -0.8355 47 1.1100 1.4418 0.3903 0.3317 0.8499 48 1.5838 1.7156 0.1538 0.1318 0.8570 49 2.1400 2.1269 -0.1230 -0.0132 0.1071 50 2.1402 2.0600 -0.1163 -0.0802 0.6896 51 2.0029 1.9886 -0.0711 -0.0143 0.2017 52 2.1279 1.6028 -0.4915 -0.5251 1.0682 53 1.6738 1.2063 -0.4703 -0.4675 0.9940 54 1.2114 1.2536 -0.0267 0.0423 -1.5800 55 -0.9586 -0.8474 0.1349 0.1112 0.8240 56 2.1830 2.2650 0.1419 0.0820 0.5776 57 3.1416 -3.1039 -2.9807 -6.2455 2.0953 58 0.0000 0.0085 0.1679 0.0085 0.0509 59 0.0000 0.6207 0.7107 0.6207 0.8734 60 3.1416 -2.5500 -2.4239 -5.6916 2.3481 61 1.0238 0.8786 -0.1842 -0.1452 0.7883 62 -1.0024 -1.2425 -0.2342 -0.2401 1.0252 63 -3.0525 3.0643 2.9263 6.1168 2.0903 64 -3.0436 3.1366 2.9215 6.1802 2.1155 65 1.2134 1.0155 -0.2701 -0.1979 0.7325 66 -0.8367 -0.9609 -0.2512 -0.1242 0.4942 67 -1.2254 -1.2688 -0.1099 -0.0434 0.3947 68 3.0316 2.8933 -0.1599 -0.1383 0.8647 69 0.9815 0.9169 -0.1410 -0.0646 0.4579 70 0.0000 -0.0247 0.0000 -0.0247 71 3.1416 3.0811 -3.1342 -0.0605 0.0193 72 3.1416 -3.1371 -0.0074 -6.2787 73 0.0000 -0.0313 0.0000 -0.0313 74 0.7071 0.6924 -0.0092 -0.0146 75 3.1416 2.9811 -0.1609 -0.1605 0.9975 76 0.0000 -0.7427 -0.7108 -0.7427 1.0449 77 1.4211 1.3605 -0.0964 -0.0606 0.6286 78 -2.4345 -2.4135 -0.0162 0.0210 -1.2959 79 0.0000 -0.1249 -0.1679 -0.1249 0.7437 80 3.1416 2.4346 -0.7178 -0.7070 0.9850 81 -1.7205 -1.7455 -0.1034 -0.0250 0.2414 82 -0.5423 -0.5718 -0.0564 -0.0295 0.5235 83 1.0784 1.3342 0.1964 0.2558 1.3024 84 -2.9801 -2.8838 0.0902 0.0964 1.0683 85 -2.8416 -2.8156 0.0214 0.0260 1.2162 86 -1.2209 -0.9096 0.2741 0.3113 1.1356 87 1.0038 1.1556 0.1679 0.1518 0.9042 88 1.8469 1.5831 -0.2006 -0.2638 1.3149 89 -2.8157 -2.7941 0.0522 0.0216 0.4135 90 -0.5910 -0.7289 -0.0540 -0.1379 2.5520 91 1.6470 2.0600 0.4103 0.4130 1.0066 92 -1.4946 -1.6327 -0.1210 -0.1381 1.1411 93 0.4703 0.2044 -0.2221 -0.2659 1.1975 94 -1.9022 -1.8421 0.0238 0.0601 2.5217 95 2.3224 2.3971 0.0937 0.0748 0.7977 96 0.2586 0.3820 0.1682 0.1234 0.7334 97 -0.3943 -0.2271 0.1970 0.1673 0.8490 98 0.8754 1.4415 0.6243 0.5661 0.9066 99 -2.2662 -2.2115 0.0649 0.0547 0.8430 100 -1.2698 -1.7129 -0.4275 -0.4432 1.0367 101 0.0000 -0.0444 -0.0002 -0.0444 102 3.1416 2.5859 -0.5596 -0.5557 0.9931 103 1.8718 1.9528 0.1319 0.0810 0.6139 104 3.1416 -2.6618 -2.5823 -5.8034 2.2474 105 0.0000 -0.0315 -0.0002 -0.0315 106 2.0791 2.1227 0.0595 0.0437 0.7346 107 -1.0625 -1.5556 -0.4848 -0.4931 1.0170 108 -2.0548 -1.9529 0.0844 0.1019 1.2074 109 1.0868 1.7308 0.6333 0.6440 1.0170 110 -0.8989 -0.6738 0.2190 0.2251 1.0278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 1.3351 1.4833 estimate D2E/DX2 ! ! R2 R(1,6) 1.473 1.4454 1.5186 estimate D2E/DX2 ! ! R3 R(1,7) 1.1097 1.0977 1.1218 estimate D2E/DX2 ! ! R4 R(1,8) 1.1114 1.0976 1.1251 estimate D2E/DX2 ! ! R5 R(2,3) 1.3932 1.4495 1.3378 estimate D2E/DX2 ! ! R6 R(2,9) 1.1018 1.1053 1.0983 estimate D2E/DX2 ! ! R7 R(3,4) 1.4052 1.335 1.4833 estimate D2E/DX2 ! ! R8 R(3,10) 1.1018 1.1053 1.0983 estimate D2E/DX2 ! ! R9 R(4,5) 1.5743 1.5642 1.5186 estimate D2E/DX2 ! ! R10 R(4,11) 1.1097 1.0977 1.1218 estimate D2E/DX2 ! ! R11 R(4,12) 1.0933 1.0976 1.1251 estimate D2E/DX2 ! ! R12 R(4,15) 1.5963 1.0182 2.1541 estimate D2E/DX2 ! ! R13 R(5,6) 1.4241 1.3255 1.5183 estimate D2E/DX2 ! ! R14 R(5,15) 1.0728 1.0874 1.1231 estimate D2E/DX2 ! ! R15 R(5,16) 1.1308 1.0874 1.1223 estimate D2E/DX2 ! ! R16 R(6,13) 1.1053 1.0874 1.1231 estimate D2E/DX2 ! ! R17 R(6,14) 1.1049 1.0874 1.1223 estimate D2E/DX2 ! ! R18 R(12,16) 1.7194 1.1149 2.3597 estimate D2E/DX2 ! ! A1 A(2,1,6) 101.5571 89.316 112.3746 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.4212 121.9062 110.4218 estimate D2E/DX2 ! ! A3 A(2,1,8) 124.2648 123.1368 108.369 estimate D2E/DX2 ! ! A4 A(6,1,7) 117.2829 119.6136 109.1314 estimate D2E/DX2 ! ! A5 A(6,1,8) 78.7106 61.6616 109.3165 estimate D2E/DX2 ! ! A6 A(7,1,8) 110.6782 114.957 107.0793 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.6435 125.6612 119.9624 estimate D2E/DX2 ! ! A8 A(1,2,9) 118.1207 119.8193 117.3062 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.2155 114.5195 122.7264 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.7797 125.661 119.9634 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.8135 114.5196 122.726 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.376 119.8194 117.3055 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.0161 86.8293 112.3783 estimate D2E/DX2 ! ! A14 A(3,4,11) 117.191 121.9058 110.4213 estimate D2E/DX2 ! ! A15 A(3,4,12) 124.2336 123.137 108.3675 estimate D2E/DX2 ! ! A16 A(3,4,15) 87.6933 68.5076 106.5783 estimate D2E/DX2 ! ! A17 A(5,4,11) 121.0413 132.3502 109.131 estimate D2E/DX2 ! ! A18 A(5,4,12) 79.0933 52.7408 109.3157 estimate D2E/DX2 ! ! A19 A(11,4,12) 110.9268 114.9572 107.0787 estimate D2E/DX2 ! ! A20 A(11,4,15) 93.5915 108.147 85.355 estimate D2E/DX2 ! ! A21 A(12,4,15) 116.2276 94.8222 135.3915 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.9381 132.551 115.3658 estimate D2E/DX2 ! ! A23 A(4,5,15) 71.3367 40.351 108.3256 estimate D2E/DX2 ! ! A24 A(4,5,16) 98.3161 91.8938 108.3702 estimate D2E/DX2 ! ! A25 A(6,5,15) 116.1134 122.6245 108.519 estimate D2E/DX2 ! ! A26 A(6,5,16) 117.1297 122.6157 109.3031 estimate D2E/DX2 ! ! A27 A(15,5,16) 119.4148 114.7598 106.608 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.8584 113.5968 115.3643 estimate D2E/DX2 ! ! A29 A(1,6,13) 82.6068 63.6001 108.3252 estimate D2E/DX2 ! ! A30 A(1,6,14) 98.2991 90.747 108.3711 estimate D2E/DX2 ! ! A31 A(5,6,13) 121.8607 122.6157 108.5197 estimate D2E/DX2 ! ! A32 A(5,6,14) 118.0311 122.6245 109.3032 estimate D2E/DX2 ! ! A33 A(13,6,14) 113.9378 114.7598 106.6084 estimate D2E/DX2 ! ! A34 A(4,12,16) 91.8347 121.9185 65.5943 estimate D2E/DX2 ! ! A35 A(4,15,5) 69.1164 95.8995 42.0084 estimate D2E/DX2 ! ! A36 A(5,16,12) 71.8281 69.407 66.3424 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -48.5525 -54.9212 -39.4624 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 129.7751 125.0788 141.3388 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -177.838 180.0 -161.5664 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 0.4895 0.0 19.2348 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 35.5663 0.0 81.4425 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -146.1061 180.0 -97.7563 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 50.3405 58.6578 37.5549 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -71.1894 -57.435 -84.269 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 175.5727 -174.8959 160.4372 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 179.7134 -174.3864 160.3882 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 58.1834 69.5208 38.5642 estimate D2E/DX2 ! ! D12 D(7,1,6,14) -55.0544 -47.9402 -76.7295 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -72.697 -70.212 -82.8039 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 165.7731 173.6953 155.3722 estimate D2E/DX2 ! ! D15 D(8,1,6,14) 52.5352 56.2343 40.0784 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.4171 0.0 -0.0024 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 176.5332 180.0 -179.1539 estimate D2E/DX2 ! ! D18 D(9,2,3,4) -179.7432 180.0 179.1513 estimate D2E/DX2 ! ! D19 D(9,2,3,10) -1.7929 0.0 -0.0001 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 39.6732 40.5112 39.4576 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 170.8048 180.0 161.5632 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -42.5513 0.0 -81.4475 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 77.9509 81.4219 70.3783 estimate D2E/DX2 ! ! D24 D(10,3,4,5) -138.2856 -139.4888 -141.3457 estimate D2E/DX2 ! ! D25 D(10,3,4,11) -7.154 0.0 -19.2401 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 139.4898 180.0 97.7491 estimate D2E/DX2 ! ! D27 D(10,3,4,15) -100.0079 -98.5781 -110.425 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -32.761 -31.0705 -37.5289 estimate D2E/DX2 ! ! D29 D(3,4,5,15) 76.4444 61.7859 84.2954 estimate D2E/DX2 ! ! D30 D(3,4,5,16) -165.2272 -170.7486 -160.4115 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -161.3224 -162.8103 -160.3636 estimate D2E/DX2 ! ! D32 D(11,4,5,15) -52.117 -69.9539 -38.5393 estimate D2E/DX2 ! ! D33 D(11,4,5,16) 66.2114 57.5116 76.7537 estimate D2E/DX2 ! ! D34 D(12,4,5,6) 90.7044 105.8169 82.8298 estimate D2E/DX2 ! ! D35 D(12,4,5,15) -160.0902 -161.3268 -155.3459 estimate D2E/DX2 ! ! D36 D(12,4,5,16) -41.7618 -33.8613 -40.0528 estimate D2E/DX2 ! ! D37 D(3,4,12,16) 118.0308 94.3662 141.383 estimate D2E/DX2 ! ! D38 D(11,4,12,16) -93.5443 -85.6338 -99.4983 estimate D2E/DX2 ! ! D39 D(15,4,12,16) 11.713 26.949 1.5027 estimate D2E/DX2 ! ! D40 D(3,4,15,5) -105.544 -108.9878 -106.2565 estimate D2E/DX2 ! ! D41 D(11,4,15,5) 137.3459 133.0626 143.8017 estimate D2E/DX2 ! ! D42 D(12,4,15,5) 21.8864 14.8169 34.0946 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -13.0102 -22.5942 -0.0179 estimate D2E/DX2 ! ! D44 D(4,5,6,13) 82.5897 50.1574 121.7014 estimate D2E/DX2 ! ! D45 D(4,5,6,14) -126.7072 -129.8426 -122.4037 estimate D2E/DX2 ! ! D46 D(15,5,6,1) -98.1435 -72.7516 -121.7383 estimate D2E/DX2 ! ! D47 D(15,5,6,13) -2.5436 0.0 -0.0189 estimate D2E/DX2 ! ! D48 D(15,5,6,14) 148.1595 180.0 115.876 estimate D2E/DX2 ! ! D49 D(16,5,6,1) 111.8895 107.2484 122.3677 estimate D2E/DX2 ! ! D50 D(16,5,6,13) -152.5106 180.0 -115.913 estimate D2E/DX2 ! ! D51 D(16,5,6,14) -1.8075 0.0 -0.018 estimate D2E/DX2 ! ! D52 D(6,5,15,4) 121.6238 119.121 125.9354 estimate D2E/DX2 ! ! D53 D(16,5,15,4) -89.1301 -60.879 -116.4384 estimate D2E/DX2 ! ! D54 D(6,5,16,12) -111.8908 -117.7317 -108.0563 estimate D2E/DX2 ! ! D55 D(15,5,16,12) 99.168 62.2683 134.8365 estimate D2E/DX2 ! ! D56 D(4,12,16,5) -38.6034 -51.5031 -26.4022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390159 0.335781 1.562167 2 6 0 -1.003536 0.244327 1.771299 3 6 0 -1.856266 1.346014 1.782681 4 6 0 -1.398821 2.663934 1.614010 5 6 0 -0.323757 2.382160 0.499056 6 6 0 0.453586 1.196146 0.368202 7 1 0 0.966497 -0.612227 1.537230 8 1 0 1.024510 1.171166 1.929422 9 1 0 -1.443801 -0.756592 1.906455 10 1 0 -2.939303 1.178080 1.895685 11 1 0 -2.166618 3.454220 1.481934 12 1 0 -0.499657 3.068156 2.086759 13 1 0 0.058566 0.291570 -0.129149 14 1 0 1.551755 1.299505 0.304268 15 1 0 -1.297862 2.360229 0.050077 16 1 0 0.237158 3.362111 0.561312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412263 0.000000 3 C 2.472979 1.393195 0.000000 4 C 2.936569 2.456723 1.405211 0.000000 5 C 2.414032 2.578959 2.251639 1.574256 0.000000 6 C 1.473025 2.235587 2.712679 2.671676 1.424083 7 H 1.109732 2.160904 3.444263 4.041516 3.421829 8 H 1.111370 2.235398 2.889805 2.863630 2.308739 9 H 2.162227 1.101790 2.146253 3.433300 3.617601 10 H 3.450510 2.152802 1.101790 2.158747 3.200229 11 H 4.033387 3.426354 2.152045 1.109734 2.347658 12 H 2.921103 2.885726 2.213284 1.093336 1.738485 13 H 1.724081 2.177612 2.904054 3.284918 2.216163 14 H 1.964785 3.129712 3.715169 3.504710 2.174312 15 H 3.038786 2.743405 2.083834 1.596344 1.072821 16 H 3.191205 3.567067 3.152588 2.066894 1.130842 6 7 8 9 10 6 C 0.000000 7 H 2.213576 0.000000 8 H 1.662524 1.826929 0.000000 9 H 3.127218 2.442684 3.131986 0.000000 10 H 3.720918 4.311492 3.963962 2.445322 0.000000 11 H 3.633836 5.133757 3.949162 4.293440 2.439067 12 H 2.714135 3.999601 2.438526 3.943681 3.092049 13 H 1.105286 2.101905 2.438124 2.738510 3.724657 14 H 1.104874 2.348924 1.713355 3.970882 4.766231 15 H 2.126938 4.021746 3.215466 3.630705 2.738261 16 H 2.185300 4.156888 2.700350 4.647445 4.079270 11 12 13 14 15 11 H 0.000000 12 H 1.814833 0.000000 13 H 4.189199 3.596010 0.000000 14 H 4.456007 3.242483 1.852943 0.000000 15 H 2.000441 2.299210 2.480196 3.051241 0.000000 16 H 2.575687 1.719387 3.152277 2.459386 1.903001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387634 0.268572 0.402735 2 6 0 -0.471472 1.238558 -0.060149 3 6 0 0.905875 1.035946 -0.113578 4 6 0 1.517328 -0.152923 0.319242 5 6 0 0.446748 -1.165008 -0.235577 6 6 0 -0.953227 -0.926353 -0.341071 7 1 0 -2.466461 0.526088 0.366357 8 1 0 -1.181362 -0.441241 1.232652 9 1 0 -0.871248 2.198694 -0.423824 10 1 0 1.542568 1.826005 -0.542960 11 1 0 2.596241 -0.279891 0.092669 12 1 0 1.244710 -0.687382 1.233254 13 1 0 -1.388699 -0.377298 -1.195798 14 1 0 -1.640916 -1.658961 0.118402 15 1 0 1.047837 -0.818308 -1.053767 16 1 0 0.771614 -2.080454 0.343409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439572 4.4457810 2.8347863 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.0258496314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.207821294697 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.51646 -1.22976 -1.12750 -0.87361 -0.83465 Alpha occ. eigenvalues -- -0.66263 -0.64411 -0.63040 -0.55001 -0.51986 Alpha occ. eigenvalues -- -0.50458 -0.47657 -0.46144 -0.42401 -0.40453 Alpha occ. eigenvalues -- -0.34813 -0.32452 Alpha virt. eigenvalues -- 0.03619 0.09350 0.13851 0.14343 0.14855 Alpha virt. eigenvalues -- 0.15291 0.16149 0.16549 0.16666 0.17541 Alpha virt. eigenvalues -- 0.17783 0.18986 0.19232 0.19915 0.20066 Alpha virt. eigenvalues -- 0.21526 0.21819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.199184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.183697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.233717 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891518 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892449 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877454 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878448 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886369 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894513 0.000000 0.000000 0.000000 14 H 0.000000 0.905534 0.000000 0.000000 15 H 0.000000 0.000000 0.873821 0.000000 16 H 0.000000 0.000000 0.000000 0.901284 Mulliken charges: 1 1 C -0.199184 2 C -0.164146 3 C -0.176373 4 C -0.183697 5 C -0.233717 6 C -0.157958 7 H 0.108482 8 H 0.107551 9 H 0.122546 10 H 0.121552 11 H 0.116463 12 H 0.113631 13 H 0.105487 14 H 0.094466 15 H 0.126179 16 H 0.098716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016849 2 C -0.041600 3 C -0.054821 4 C 0.046398 5 C -0.008822 6 C 0.041995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0262 Y= -0.4110 Z= 0.0697 Tot= 0.4177 N-N= 1.490258496314D+02 E-N=-2.528229713809D+02 KE=-2.174755414710D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038896675 -0.004591789 0.053099698 2 6 -0.099122597 0.013227517 0.056848758 3 6 -0.014680592 -0.102001307 0.052617913 4 6 0.043800082 0.016523525 0.024733964 5 6 -0.015692401 0.089194367 -0.039782985 6 6 0.037093619 -0.035275623 -0.057023147 7 1 -0.001439505 -0.004621961 0.001555677 8 1 0.009455611 -0.007274540 0.080784920 9 1 -0.000262668 0.000019957 -0.001099297 10 1 0.000244375 -0.001285251 -0.000244945 11 1 0.000728826 -0.000076759 -0.006818358 12 1 -0.006405914 0.012641712 0.069892322 13 1 -0.006125214 0.011081065 -0.071667695 14 1 0.013827679 0.017697984 -0.035110692 15 1 -0.009263091 0.004154914 -0.099638202 16 1 0.008945116 -0.009413811 -0.028147932 ------------------------------------------------------------------- Cartesian Forces: Max 0.102001307 RMS 0.040643168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166183307 RMS 0.027084217 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.01235 0.01951 0.02073 0.02154 0.02445 Eigenvalues --- 0.03235 0.03410 0.04074 0.04482 0.05048 Eigenvalues --- 0.05125 0.05484 0.06302 0.06331 0.06904 Eigenvalues --- 0.07616 0.08113 0.08720 0.09208 0.09717 Eigenvalues --- 0.11180 0.12067 0.14817 0.15984 0.15989 Eigenvalues --- 0.18717 0.19622 0.26438 0.28775 0.31525 Eigenvalues --- 0.32453 0.32625 0.32628 0.32947 0.33101 Eigenvalues --- 0.33146 0.33485 0.33485 0.36840 0.40227 Eigenvalues --- 0.43243 0.455961000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D39 D42 D31 D34 D32 1 0.25711 -0.23948 -0.23676 -0.23393 -0.21730 D35 D33 D36 D43 D46 1 -0.21447 -0.20730 -0.20447 0.20007 0.18820 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04502 0.04502 0.13514 0.06331 2 R2 0.02221 0.02221 -0.00062 0.01951 3 R3 0.00738 0.00738 0.00090 0.02073 4 R4 0.00842 0.00842 -0.00252 0.02154 5 R5 -0.03622 -0.03622 -0.01745 0.02445 6 R6 -0.00212 -0.00212 -0.01339 0.03235 7 R7 0.04355 0.04355 -0.00285 0.03410 8 R8 -0.00212 -0.00212 0.01578 0.04074 9 R9 -0.01165 -0.01165 -0.00224 0.04482 10 R10 0.00738 0.00738 0.00203 0.05048 11 R11 0.01046 0.01046 0.01141 0.05125 12 R12 0.35037 0.35037 0.00907 0.05484 13 R13 0.06130 0.06130 -0.02688 0.06302 14 R14 0.01018 0.01018 0.00075 0.01235 15 R15 0.00726 0.00726 -0.00891 0.06904 16 R16 0.01093 0.01093 0.01187 0.07616 17 R17 0.01069 0.01069 0.00245 0.08113 18 R18 0.38026 0.38026 -0.01051 0.08720 19 A1 0.06210 0.06210 -0.00566 0.09208 20 A2 -0.03278 -0.03278 0.00534 0.09717 21 A3 -0.03179 -0.03179 -0.00487 0.11180 22 A4 -0.02738 -0.02738 -0.00029 0.12067 23 A5 0.12442 0.12442 0.00663 0.14817 24 A6 -0.02268 -0.02268 0.00226 0.15984 25 A7 -0.01294 -0.01294 0.00149 0.15989 26 A8 -0.00870 -0.00870 0.03215 0.18717 27 A9 0.02164 0.02164 -0.00931 0.19622 28 A10 -0.01447 -0.01447 -0.00835 0.26438 29 A11 0.02250 0.02250 0.03345 0.28775 30 A12 -0.00802 -0.00802 0.03552 0.31525 31 A13 0.06578 0.06578 0.01317 0.32453 32 A14 -0.03026 -0.03026 0.00133 0.32625 33 A15 -0.04071 -0.04071 0.00106 0.32628 34 A16 0.10136 0.10136 0.07486 0.32947 35 A17 -0.06465 -0.06465 0.00936 0.33101 36 A18 0.15936 0.15936 0.00510 0.33146 37 A19 -0.01899 -0.01899 0.00046 0.33485 38 A20 -0.06532 -0.06532 0.00000 0.33485 39 A21 0.11338 0.11338 -0.01551 0.36840 40 A22 -0.04489 -0.04489 0.00129 0.40227 41 A23 0.18780 0.18780 0.05052 0.43243 42 A24 0.04342 0.04342 -0.03438 0.45596 43 A25 -0.03522 -0.03522 0.000001000.00000 44 A26 -0.03876 -0.03876 0.000001000.00000 45 A27 -0.01734 -0.01734 0.000001000.00000 46 A28 0.00497 0.00497 0.000001000.00000 47 A29 0.11873 0.11873 0.000001000.00000 48 A30 0.04759 0.04759 0.000001000.00000 49 A31 -0.02931 -0.02931 0.000001000.00000 50 A32 -0.03539 -0.03539 0.000001000.00000 51 A33 -0.01599 -0.01599 0.000001000.00000 52 A34 -0.15349 -0.15349 0.000001000.00000 53 A35 -0.14842 -0.14842 0.000001000.00000 54 A36 -0.00649 -0.00649 0.000001000.00000 55 D1 0.04170 0.04170 0.000001000.00000 56 D2 0.04184 0.04184 0.000001000.00000 57 D3 0.04841 0.04841 0.000001000.00000 58 D4 0.04855 0.04855 0.000001000.00000 59 D5 0.23010 0.23010 0.000001000.00000 60 D6 0.23024 0.23024 0.000001000.00000 61 D7 -0.05625 -0.05625 0.000001000.00000 62 D8 -0.07408 -0.07408 0.000001000.00000 63 D9 -0.06636 -0.06636 0.000001000.00000 64 D10 -0.06646 -0.06646 0.000001000.00000 65 D11 -0.08429 -0.08429 0.000001000.00000 66 D12 -0.07658 -0.07658 0.000001000.00000 67 D13 -0.03130 -0.03130 0.000001000.00000 68 D14 -0.04913 -0.04913 0.000001000.00000 69 D15 -0.04142 -0.04142 0.000001000.00000 70 D16 -0.00176 -0.00176 0.000001000.00000 71 D17 -0.00163 -0.00163 0.000001000.00000 72 D18 -0.00142 -0.00142 0.000001000.00000 73 D19 -0.00129 -0.00129 0.000001000.00000 74 D20 -0.00125 -0.00125 0.000001000.00000 75 D21 -0.05102 -0.05102 0.000001000.00000 76 D22 -0.23607 -0.23607 0.000001000.00000 77 D23 -0.02996 -0.02996 0.000001000.00000 78 D24 -0.00197 -0.00197 0.000001000.00000 79 D25 -0.05174 -0.05174 0.000001000.00000 80 D26 -0.23680 -0.23680 0.000001000.00000 81 D27 -0.03068 -0.03068 0.000001000.00000 82 D28 -0.01928 -0.01928 0.000001000.00000 83 D29 0.06385 0.06385 0.000001000.00000 84 D30 0.02929 0.02929 0.000001000.00000 85 D31 0.00594 0.00594 0.000001000.00000 86 D32 0.08907 0.08907 0.000001000.00000 87 D33 0.05450 0.05450 0.000001000.00000 88 D34 -0.06324 -0.06324 0.000001000.00000 89 D35 0.01989 0.01989 0.000001000.00000 90 D36 -0.01467 -0.01467 0.000001000.00000 91 D37 0.14210 0.14210 0.000001000.00000 92 D38 -0.03577 -0.03577 0.000001000.00000 93 D39 -0.06792 -0.06792 0.000001000.00000 94 D40 0.00736 0.00736 0.000001000.00000 95 D41 0.03177 0.03177 0.000001000.00000 96 D42 0.05683 0.05683 0.000001000.00000 97 D43 0.06408 0.06408 0.000001000.00000 98 D44 0.20435 0.20435 0.000001000.00000 99 D45 0.02161 0.02161 0.000001000.00000 100 D46 -0.13808 -0.13808 0.000001000.00000 101 D47 0.00219 0.00219 0.000001000.00000 102 D48 -0.18055 -0.18055 0.000001000.00000 103 D49 0.03793 0.03793 0.000001000.00000 104 D50 0.17820 0.17820 0.000001000.00000 105 D51 -0.00454 -0.00454 0.000001000.00000 106 D52 0.02222 0.02222 0.000001000.00000 107 D53 -0.16494 -0.16494 0.000001000.00000 108 D54 0.02119 0.02119 0.000001000.00000 109 D55 0.20906 0.20906 0.000001000.00000 110 D56 0.06622 0.06622 0.000001000.00000 RFO step: Lambda0=1.704532784D-01 Lambda=-5.51277044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03134652 RMS(Int)= 0.00123699 Iteration 2 RMS(Cart)= 0.00094217 RMS(Int)= 0.00066920 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00066920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66879 0.07309 0.00000 0.00276 0.00268 2.67147 R2 2.78361 0.16618 0.00000 0.06190 0.06183 2.84544 R3 2.09709 0.00317 0.00000 -0.00212 -0.00212 2.09498 R4 2.10019 0.02662 0.00000 0.00790 0.00790 2.10809 R5 2.63276 -0.05293 0.00000 -0.00180 -0.00190 2.63086 R6 2.08208 -0.00005 0.00000 0.00099 0.00099 2.08307 R7 2.65546 0.08190 0.00000 0.00734 0.00731 2.66278 R8 2.08208 -0.00007 0.00000 0.00098 0.00098 2.08306 R9 2.97491 0.04155 0.00000 0.03227 0.03135 3.00626 R10 2.09709 0.00025 0.00000 -0.00341 -0.00341 2.09368 R11 2.06611 0.02058 0.00000 0.00370 0.00457 2.07068 R12 3.01665 0.06705 0.00000 -0.13315 -0.13369 2.88296 R13 2.69113 0.05555 0.00000 -0.00761 -0.00750 2.68363 R14 2.02734 0.01825 0.00000 0.00615 0.00734 2.03468 R15 2.13698 -0.01522 0.00000 -0.00961 -0.01069 2.12630 R16 2.08869 0.02537 0.00000 0.00595 0.00595 2.09464 R17 2.08791 0.01743 0.00000 0.00257 0.00257 2.09048 R18 3.24917 0.03557 0.00000 -0.17923 -0.17829 3.07088 A1 1.77251 0.02089 0.00000 -0.01484 -0.01527 1.75724 A2 2.04939 -0.00968 0.00000 0.00677 0.00692 2.05630 A3 2.16883 -0.01205 0.00000 -0.00095 -0.00126 2.16757 A4 2.04697 -0.01375 0.00000 0.00501 0.00522 2.05220 A5 1.37376 0.04150 0.00000 -0.01220 -0.01209 1.36167 A6 1.93170 -0.00520 0.00000 0.00611 0.00606 1.93775 A7 2.15799 -0.00666 0.00000 -0.00580 -0.00644 2.15154 A8 2.06159 0.00380 0.00000 0.01084 0.01111 2.07270 A9 2.06325 0.00280 0.00000 -0.00539 -0.00512 2.05813 A10 2.14291 -0.00123 0.00000 0.00123 0.00066 2.14357 A11 2.07369 -0.00036 0.00000 -0.00964 -0.00938 2.06431 A12 2.06605 0.00156 0.00000 0.00809 0.00834 2.07440 A13 1.71070 0.03394 0.00000 -0.00787 -0.00746 1.70325 A14 2.04537 -0.00789 0.00000 0.01182 0.01153 2.05690 A15 2.16828 -0.00343 0.00000 0.01937 0.01722 2.18550 A16 1.53054 0.03510 0.00000 -0.02846 -0.02845 1.50209 A17 2.11257 -0.01854 0.00000 0.01961 0.01885 2.13142 A18 1.38044 0.00465 0.00000 -0.07843 -0.07746 1.30298 A19 1.93604 -0.00166 0.00000 0.00466 0.00446 1.94050 A20 1.63348 -0.01268 0.00000 0.02784 0.02883 1.66231 A21 2.02856 -0.00240 0.00000 -0.05900 -0.05937 1.96919 A22 2.19803 -0.00833 0.00000 0.00635 0.00559 2.20363 A23 1.24506 0.01505 0.00000 -0.08459 -0.08334 1.16172 A24 1.71594 0.00013 0.00000 -0.02545 -0.02486 1.69108 A25 2.02656 -0.00589 0.00000 0.01317 0.01171 2.03827 A26 2.04430 0.00062 0.00000 0.02397 0.02339 2.06769 A27 2.08418 0.00286 0.00000 0.01616 0.01239 2.09657 A28 1.96975 -0.04544 0.00000 -0.02706 -0.02713 1.94262 A29 1.44176 0.05230 0.00000 -0.01114 -0.01127 1.43049 A30 1.71564 0.03658 0.00000 0.00237 0.00254 1.71818 A31 2.12687 -0.01428 0.00000 0.00010 -0.00043 2.12644 A32 2.06003 -0.00597 0.00000 0.00932 0.00919 2.06922 A33 1.98859 0.00223 0.00000 0.00898 0.00884 1.99743 A34 1.60282 -0.00959 0.00000 0.07562 0.07629 1.67911 A35 1.20631 -0.00832 0.00000 0.06923 0.06923 1.27554 A36 1.25364 0.01389 0.00000 0.01353 0.01222 1.26586 D1 -0.84740 -0.01384 0.00000 -0.03990 -0.03981 -0.88721 D2 2.26500 -0.01641 0.00000 -0.05485 -0.05482 2.21018 D3 -3.10386 -0.00651 0.00000 -0.03874 -0.03864 3.14068 D4 0.00854 -0.00908 0.00000 -0.05369 -0.05365 -0.04511 D5 0.62075 0.04892 0.00000 -0.06473 -0.06477 0.55598 D6 -2.55003 0.04636 0.00000 -0.07968 -0.07978 -2.62981 D7 0.87861 0.00373 0.00000 0.04484 0.04487 0.92348 D8 -1.24249 0.00243 0.00000 0.05224 0.05215 -1.19034 D9 3.06432 -0.00234 0.00000 0.04447 0.04454 3.10886 D10 3.13659 -0.00105 0.00000 0.04483 0.04481 -3.10178 D11 1.01549 -0.00235 0.00000 0.05222 0.05210 1.06759 D12 -0.96088 -0.00712 0.00000 0.04445 0.04449 -0.91640 D13 -1.26880 0.01356 0.00000 0.04565 0.04558 -1.22322 D14 2.89329 0.01226 0.00000 0.05304 0.05286 2.94615 D15 0.91691 0.00749 0.00000 0.04527 0.04525 0.96217 D16 -0.02473 0.00954 0.00000 0.00829 0.00830 -0.01643 D17 3.08108 0.00834 0.00000 -0.00244 -0.00233 3.07875 D18 -3.13711 0.01210 0.00000 0.02300 0.02294 -3.11417 D19 -0.03129 0.01089 0.00000 0.01227 0.01230 -0.01899 D20 0.69243 0.01256 0.00000 0.01174 0.01231 0.70474 D21 2.98111 0.01092 0.00000 0.03824 0.03823 3.01933 D22 -0.74266 -0.01557 0.00000 0.11098 0.11149 -0.63117 D23 1.36050 0.00708 0.00000 0.02169 0.02074 1.38124 D24 -2.41354 0.01379 0.00000 0.02277 0.02334 -2.39019 D25 -0.12486 0.01216 0.00000 0.04927 0.04927 -0.07560 D26 2.43456 -0.01433 0.00000 0.12201 0.12253 2.55709 D27 -1.74547 0.00831 0.00000 0.03272 0.03178 -1.71369 D28 -0.57179 0.00749 0.00000 0.00972 0.00947 -0.56232 D29 1.33421 0.01084 0.00000 -0.02960 -0.03032 1.30389 D30 -2.88376 0.01358 0.00000 -0.00343 -0.00276 -2.88652 D31 -2.81561 0.00037 0.00000 -0.01212 -0.01219 -2.82780 D32 -0.90961 0.00372 0.00000 -0.05145 -0.05199 -0.96160 D33 1.15561 0.00646 0.00000 -0.02528 -0.02443 1.13118 D34 1.58309 -0.00049 0.00000 0.02730 0.02796 1.61105 D35 -2.79410 0.00286 0.00000 -0.01202 -0.01183 -2.80593 D36 -0.72888 0.00560 0.00000 0.01415 0.01572 -0.71316 D37 2.06003 0.03326 0.00000 -0.04589 -0.04590 2.01412 D38 -1.63266 0.00643 0.00000 0.02466 0.02493 -1.60772 D39 0.20443 -0.01152 0.00000 0.03059 0.03146 0.23589 D40 -1.84209 -0.01287 0.00000 -0.01755 -0.01815 -1.86024 D41 2.39714 -0.00688 0.00000 -0.02762 -0.02743 2.36971 D42 0.38199 0.00306 0.00000 -0.03108 -0.03014 0.35185 D43 -0.22707 0.00337 0.00000 -0.03534 -0.03493 -0.26200 D44 1.44146 0.03278 0.00000 -0.06749 -0.06718 1.37428 D45 -2.21146 -0.00627 0.00000 -0.02422 -0.02381 -2.23527 D46 -1.71293 -0.00869 0.00000 0.06354 0.06348 -1.64944 D47 -0.04439 0.02073 0.00000 0.03138 0.03123 -0.01316 D48 2.58587 -0.01832 0.00000 0.07466 0.07460 2.66047 D49 1.95284 -0.00505 0.00000 -0.04102 -0.04115 1.91168 D50 -2.66181 0.02437 0.00000 -0.07318 -0.07340 -2.73522 D51 -0.03155 -0.01468 0.00000 -0.02990 -0.03004 -0.06158 D52 2.12274 -0.00322 0.00000 -0.02526 -0.02459 2.09815 D53 -1.55561 -0.00773 0.00000 0.08425 0.08533 -1.47028 D54 -1.95286 0.00548 0.00000 0.00655 0.00645 -1.94641 D55 1.73081 0.01198 0.00000 -0.10078 -0.10172 1.62909 D56 -0.67376 0.00578 0.00000 -0.02934 -0.02937 -0.70313 Item Value Threshold Converged? Maximum Force 0.166183 0.000450 NO RMS Force 0.027084 0.000300 NO Maximum Displacement 0.145591 0.001800 NO RMS Displacement 0.031372 0.001200 NO Predicted change in Energy= 2.662433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392899 0.344171 1.586725 2 6 0 -1.005870 0.240227 1.763184 3 6 0 -1.858784 1.340539 1.769662 4 6 0 -1.399089 2.664013 1.619307 5 6 0 -0.309937 2.381624 0.494679 6 6 0 0.455229 1.194591 0.345690 7 1 0 0.986727 -0.591919 1.597890 8 1 0 1.005446 1.210851 1.930390 9 1 0 -1.455073 -0.761659 1.860847 10 1 0 -2.943022 1.160298 1.853475 11 1 0 -2.156163 3.466547 1.517914 12 1 0 -0.458280 3.055785 2.021888 13 1 0 0.031350 0.279619 -0.114508 14 1 0 1.554975 1.281185 0.263161 15 1 0 -1.321639 2.356078 0.127121 16 1 0 0.233842 3.362631 0.583985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413682 0.000000 3 C 2.469066 1.392189 0.000000 4 C 2.931544 2.459688 1.409082 0.000000 5 C 2.416144 2.584378 2.260169 1.590844 0.000000 6 C 1.505744 2.248313 2.720965 2.686968 1.420114 7 H 1.108613 2.165695 3.443956 4.036543 3.426423 8 H 1.115551 2.239523 2.871666 2.826702 2.272049 9 H 2.170945 1.102314 2.142553 3.434633 3.613582 10 H 3.444646 2.146449 1.102308 2.167885 3.204856 11 H 4.031337 3.434017 2.161417 1.107927 2.373314 12 H 2.875191 2.879957 2.228699 1.095755 1.675968 13 H 1.740424 2.145484 2.871977 3.276828 2.214951 14 H 1.995053 3.145090 3.731865 3.532399 2.177720 15 H 3.019577 2.693183 2.004442 1.525596 1.076704 16 H 3.184633 3.560450 3.142255 2.055826 1.125187 6 7 8 9 10 6 C 0.000000 7 H 2.245466 0.000000 8 H 1.677580 1.833272 0.000000 9 H 3.125998 2.461776 3.154327 0.000000 10 H 3.717889 4.310281 3.949541 2.430631 0.000000 11 H 3.654485 5.133742 3.905647 4.299634 2.459783 12 H 2.666117 3.946336 2.356830 3.948722 3.129725 13 H 1.108436 2.145841 2.449013 2.682487 3.673614 14 H 1.106233 2.369161 1.756867 3.973185 4.772388 15 H 2.134029 4.022736 3.158900 3.569859 2.653125 16 H 2.192303 4.151302 2.652987 4.636008 4.068702 11 12 13 14 15 11 H 0.000000 12 H 1.818110 0.000000 13 H 4.196013 3.537092 0.000000 14 H 4.485840 3.208664 1.862042 0.000000 15 H 1.965675 2.196616 2.490109 3.073891 0.000000 16 H 2.568102 1.625039 3.167626 2.486109 1.908244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378763 0.278127 0.428235 2 6 0 -0.467447 1.242220 -0.060154 3 6 0 0.907765 1.033210 -0.117594 4 6 0 1.518568 -0.156589 0.326036 5 6 0 0.433676 -1.173300 -0.239730 6 6 0 -0.959667 -0.930020 -0.366751 7 1 0 -2.455860 0.540527 0.433882 8 1 0 -1.141840 -0.457616 1.232600 9 1 0 -0.861910 2.193233 -0.453942 10 1 0 1.536744 1.817625 -0.569438 11 1 0 2.602280 -0.284653 0.134545 12 1 0 1.196667 -0.747900 1.190565 13 1 0 -1.374898 -0.331239 -1.202021 14 1 0 -1.666098 -1.662731 0.066653 15 1 0 1.070227 -0.758029 -1.002385 16 1 0 0.769900 -2.071106 0.349289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6909784 4.4440836 2.8356765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.9963657414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002844 -0.000085 0.002146 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.231125200839 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040141280 0.008788215 0.035573442 2 6 -0.093338202 0.013710101 0.054211039 3 6 -0.014404741 -0.095402673 0.053980552 4 6 0.037613471 0.010314467 0.035170369 5 6 -0.013810157 0.084652002 -0.045616805 6 6 0.035917692 -0.050604973 -0.036537686 7 1 -0.001876319 -0.003409802 0.000486939 8 1 0.007300324 -0.008098307 0.077051885 9 1 0.001193281 0.000171506 -0.000624211 10 1 0.000514585 0.000363078 -0.000127630 11 1 -0.000032251 -0.000049645 -0.007199653 12 1 -0.006571231 0.013380392 0.079243633 13 1 -0.004713911 0.011802436 -0.069594515 14 1 0.010195153 0.015694895 -0.032669485 15 1 -0.011188854 0.005055120 -0.110019495 16 1 0.013059880 -0.006366813 -0.033328378 ------------------------------------------------------------------- Cartesian Forces: Max 0.110019495 RMS 0.040058307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141169551 RMS 0.025341363 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.01225 0.01950 0.02073 0.02172 0.02517 Eigenvalues --- 0.02588 0.03148 0.03291 0.04011 0.04335 Eigenvalues --- 0.04825 0.05188 0.05477 0.06332 0.06971 Eigenvalues --- 0.07646 0.08201 0.08718 0.09501 0.09638 Eigenvalues --- 0.11044 0.12301 0.14482 0.15974 0.15982 Eigenvalues --- 0.17869 0.19490 0.26016 0.28874 0.31370 Eigenvalues --- 0.32459 0.32618 0.32628 0.33042 0.33127 Eigenvalues --- 0.33215 0.33485 0.33485 0.36789 0.40155 Eigenvalues --- 0.43327 0.456281000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D39 D34 D42 D31 D35 1 0.26365 -0.23346 -0.22950 -0.22804 -0.21515 D32 D36 D43 D33 D56 1 -0.20974 -0.20419 0.19942 -0.19877 -0.19496 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04847 0.04847 0.14562 0.02517 2 R2 0.02989 0.02989 0.00337 0.01950 3 R3 0.00762 0.00762 -0.00030 0.02073 4 R4 0.01000 0.01000 -0.00174 0.02172 5 R5 -0.03880 -0.03880 -0.00184 0.01225 6 R6 -0.00214 -0.00214 0.00835 0.02588 7 R7 0.04756 0.04756 0.01488 0.03148 8 R8 -0.00214 -0.00214 -0.00487 0.03291 9 R9 -0.00245 -0.00245 0.01545 0.04011 10 R10 0.00745 0.00745 -0.00046 0.04335 11 R11 0.00829 0.00829 -0.00571 0.04825 12 R12 0.35983 0.35983 0.00810 0.05188 13 R13 0.06460 0.06460 0.00823 0.05477 14 R14 0.00554 0.00554 -0.02257 0.06332 15 R15 0.01093 0.01093 -0.01632 0.06971 16 R16 0.01244 0.01244 0.00866 0.07646 17 R17 0.01174 0.01174 0.00384 0.08201 18 R18 0.38024 0.38024 0.01224 0.08718 19 A1 0.06671 0.06671 0.00590 0.09501 20 A2 -0.03358 -0.03358 0.00358 0.09638 21 A3 -0.02786 -0.02786 -0.00487 0.11044 22 A4 -0.02419 -0.02419 -0.00229 0.12301 23 A5 0.12321 0.12321 0.01280 0.14482 24 A6 -0.02573 -0.02573 0.00053 0.15974 25 A7 -0.01412 -0.01412 -0.00162 0.15982 26 A8 -0.00825 -0.00825 -0.02920 0.17869 27 A9 0.02218 0.02218 -0.00783 0.19490 28 A10 -0.01491 -0.01491 -0.00672 0.26016 29 A11 0.02281 0.02281 0.02868 0.28874 30 A12 -0.00809 -0.00809 0.02877 0.31370 31 A13 0.06750 0.06750 0.00432 0.32459 32 A14 -0.02935 -0.02935 -0.00276 0.32618 33 A15 -0.02896 -0.02896 0.00069 0.32628 34 A16 0.10520 0.10520 -0.03663 0.33042 35 A17 -0.06564 -0.06564 -0.01579 0.33127 36 A18 0.15740 0.15740 0.05222 0.33215 37 A19 -0.02004 -0.02004 0.00205 0.33485 38 A20 -0.07140 -0.07140 -0.00019 0.33485 39 A21 0.11575 0.11575 -0.01003 0.36789 40 A22 -0.04411 -0.04411 0.00351 0.40155 41 A23 0.18498 0.18498 0.04678 0.43327 42 A24 0.04001 0.04001 -0.03320 0.45628 43 A25 -0.03287 -0.03287 0.000001000.00000 44 A26 -0.03650 -0.03650 0.000001000.00000 45 A27 -0.00064 -0.00064 0.000001000.00000 46 A28 0.00000 0.00000 0.000001000.00000 47 A29 0.12156 0.12156 0.000001000.00000 48 A30 0.04924 0.04924 0.000001000.00000 49 A31 -0.02291 -0.02291 0.000001000.00000 50 A32 -0.03413 -0.03413 0.000001000.00000 51 A33 -0.01674 -0.01674 0.000001000.00000 52 A34 -0.15813 -0.15813 0.000001000.00000 53 A35 -0.14938 -0.14938 0.000001000.00000 54 A36 0.00182 0.00182 0.000001000.00000 55 D1 0.03746 0.03746 0.000001000.00000 56 D2 0.03288 0.03288 0.000001000.00000 57 D3 0.03623 0.03623 0.000001000.00000 58 D4 0.03165 0.03165 0.000001000.00000 59 D5 0.22817 0.22817 0.000001000.00000 60 D6 0.22359 0.22359 0.000001000.00000 61 D7 -0.05040 -0.05040 0.000001000.00000 62 D8 -0.07076 -0.07076 0.000001000.00000 63 D9 -0.06156 -0.06156 0.000001000.00000 64 D10 -0.05537 -0.05537 0.000001000.00000 65 D11 -0.07573 -0.07573 0.000001000.00000 66 D12 -0.06653 -0.06653 0.000001000.00000 67 D13 -0.02384 -0.02384 0.000001000.00000 68 D14 -0.04420 -0.04420 0.000001000.00000 69 D15 -0.03500 -0.03500 0.000001000.00000 70 D16 -0.00311 -0.00311 0.000001000.00000 71 D17 -0.00798 -0.00798 0.000001000.00000 72 D18 0.00214 0.00214 0.000001000.00000 73 D19 -0.00273 -0.00273 0.000001000.00000 74 D20 -0.00058 -0.00058 0.000001000.00000 75 D21 -0.04962 -0.04962 0.000001000.00000 76 D22 -0.24109 -0.24109 0.000001000.00000 77 D23 -0.02503 -0.02503 0.000001000.00000 78 D24 0.00353 0.00353 0.000001000.00000 79 D25 -0.04550 -0.04550 0.000001000.00000 80 D26 -0.23697 -0.23697 0.000001000.00000 81 D27 -0.02092 -0.02092 0.000001000.00000 82 D28 -0.01777 -0.01777 0.000001000.00000 83 D29 0.06833 0.06833 0.000001000.00000 84 D30 0.03007 0.03007 0.000001000.00000 85 D31 0.00553 0.00553 0.000001000.00000 86 D32 0.09163 0.09163 0.000001000.00000 87 D33 0.05337 0.05337 0.000001000.00000 88 D34 -0.06837 -0.06837 0.000001000.00000 89 D35 0.01773 0.01773 0.000001000.00000 90 D36 -0.02053 -0.02053 0.000001000.00000 91 D37 0.14639 0.14639 0.000001000.00000 92 D38 -0.03641 -0.03641 0.000001000.00000 93 D39 -0.07304 -0.07304 0.000001000.00000 94 D40 0.00823 0.00823 0.000001000.00000 95 D41 0.02849 0.02849 0.000001000.00000 96 D42 0.05240 0.05240 0.000001000.00000 97 D43 0.06088 0.06088 0.000001000.00000 98 D44 0.20339 0.20339 0.000001000.00000 99 D45 0.01857 0.01857 0.000001000.00000 100 D46 -0.14083 -0.14083 0.000001000.00000 101 D47 0.00168 0.00168 0.000001000.00000 102 D48 -0.18313 -0.18313 0.000001000.00000 103 D49 0.03146 0.03146 0.000001000.00000 104 D50 0.17397 0.17397 0.000001000.00000 105 D51 -0.01084 -0.01084 0.000001000.00000 106 D52 0.01793 0.01793 0.000001000.00000 107 D53 -0.16658 -0.16658 0.000001000.00000 108 D54 0.02506 0.02506 0.000001000.00000 109 D55 0.21156 0.21156 0.000001000.00000 110 D56 0.06808 0.06808 0.000001000.00000 RFO step: Lambda0=1.587549466D-01 Lambda=-4.64588973D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.03043853 RMS(Int)= 0.00125356 Iteration 2 RMS(Cart)= 0.00090633 RMS(Int)= 0.00072072 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00072072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67147 0.06821 0.00000 0.00191 0.00178 2.67325 R2 2.84544 0.14117 0.00000 0.05485 0.05483 2.90027 R3 2.09498 0.00188 0.00000 -0.00352 -0.00352 2.09146 R4 2.10809 0.02145 0.00000 0.00521 0.00521 2.11330 R5 2.63086 -0.04989 0.00000 -0.00134 -0.00150 2.62935 R6 2.08307 -0.00070 0.00000 0.00054 0.00054 2.08361 R7 2.66278 0.07356 0.00000 0.00497 0.00492 2.66770 R8 2.08306 -0.00058 0.00000 0.00066 0.00066 2.08372 R9 3.00626 0.04640 0.00000 0.04524 0.04411 3.05037 R10 2.09368 0.00064 0.00000 -0.00354 -0.00354 2.09014 R11 2.07068 0.02103 0.00000 0.00704 0.00817 2.07885 R12 2.88296 0.07398 0.00000 -0.12816 -0.12877 2.75419 R13 2.68363 0.05536 0.00000 -0.00738 -0.00721 2.67642 R14 2.03468 0.01937 0.00000 0.00989 0.01127 2.04595 R15 2.12630 -0.01193 0.00000 -0.01010 -0.01131 2.11498 R16 2.09464 0.02095 0.00000 0.00370 0.00370 2.09834 R17 2.09048 0.01380 0.00000 0.00024 0.00024 2.09072 R18 3.07088 0.04145 0.00000 -0.17495 -0.17390 2.89698 A1 1.75724 0.02246 0.00000 -0.01365 -0.01413 1.74311 A2 2.05630 -0.00961 0.00000 0.00638 0.00648 2.06278 A3 2.16757 -0.00952 0.00000 -0.00124 -0.00146 2.16611 A4 2.05220 -0.01541 0.00000 -0.00033 -0.00009 2.05211 A5 1.36167 0.03981 0.00000 -0.00848 -0.00835 1.35332 A6 1.93775 -0.00570 0.00000 0.00660 0.00651 1.94427 A7 2.15154 -0.00567 0.00000 -0.00473 -0.00535 2.14619 A8 2.07270 0.00211 0.00000 0.00942 0.00967 2.08237 A9 2.05813 0.00342 0.00000 -0.00532 -0.00507 2.05306 A10 2.14357 -0.00357 0.00000 -0.00090 -0.00141 2.14216 A11 2.06431 0.00239 0.00000 -0.00731 -0.00708 2.05723 A12 2.07440 0.00111 0.00000 0.00778 0.00801 2.08241 A13 1.70325 0.03234 0.00000 -0.00695 -0.00661 1.69664 A14 2.05690 -0.00768 0.00000 0.01126 0.01095 2.06785 A15 2.18550 -0.00038 0.00000 0.01726 0.01492 2.20042 A16 1.50209 0.03454 0.00000 -0.02676 -0.02664 1.47545 A17 2.13142 -0.01821 0.00000 0.02043 0.01963 2.15105 A18 1.30298 0.00573 0.00000 -0.07982 -0.07869 1.22429 A19 1.94050 -0.00314 0.00000 0.00267 0.00267 1.94317 A20 1.66231 -0.01220 0.00000 0.03352 0.03446 1.69677 A21 1.96919 -0.00216 0.00000 -0.06599 -0.06640 1.90279 A22 2.20363 -0.01054 0.00000 0.00142 0.00066 2.20429 A23 1.16172 0.01695 0.00000 -0.08503 -0.08373 1.07799 A24 1.69108 0.00030 0.00000 -0.02419 -0.02366 1.66742 A25 2.03827 -0.00670 0.00000 0.01149 0.00981 2.04808 A26 2.06769 0.00125 0.00000 0.02315 0.02255 2.09024 A27 2.09657 0.00369 0.00000 0.01007 0.00593 2.10250 A28 1.94262 -0.04120 0.00000 -0.02540 -0.02543 1.91719 A29 1.43049 0.05014 0.00000 -0.00756 -0.00770 1.42278 A30 1.71818 0.03246 0.00000 -0.00063 -0.00051 1.71767 A31 2.12644 -0.01258 0.00000 -0.00188 -0.00227 2.12418 A32 2.06922 -0.00526 0.00000 0.00904 0.00886 2.07808 A33 1.99743 0.00179 0.00000 0.00861 0.00849 2.00592 A34 1.67911 -0.01005 0.00000 0.08359 0.08455 1.76366 A35 1.27554 -0.00947 0.00000 0.07445 0.07459 1.35013 A36 1.26586 0.01425 0.00000 0.01265 0.01133 1.27719 D1 -0.88721 -0.01357 0.00000 -0.03973 -0.03961 -0.92682 D2 2.21018 -0.01728 0.00000 -0.05690 -0.05690 2.15328 D3 3.14068 -0.00556 0.00000 -0.03220 -0.03204 3.10864 D4 -0.04511 -0.00927 0.00000 -0.04937 -0.04934 -0.09445 D5 0.55598 0.04859 0.00000 -0.05917 -0.05918 0.49680 D6 -2.62981 0.04489 0.00000 -0.07634 -0.07648 -2.70629 D7 0.92348 0.00344 0.00000 0.04408 0.04412 0.96760 D8 -1.19034 0.00131 0.00000 0.05069 0.05066 -1.13968 D9 3.10886 -0.00263 0.00000 0.04265 0.04275 -3.13157 D10 -3.10178 -0.00089 0.00000 0.04091 0.04090 -3.06088 D11 1.06759 -0.00302 0.00000 0.04752 0.04744 1.11503 D12 -0.91640 -0.00696 0.00000 0.03948 0.03953 -0.87687 D13 -1.22322 0.01268 0.00000 0.04431 0.04426 -1.17896 D14 2.94615 0.01055 0.00000 0.05092 0.05080 2.99695 D15 0.96217 0.00660 0.00000 0.04288 0.04289 1.00506 D16 -0.01643 0.00702 0.00000 0.00698 0.00692 -0.00952 D17 3.07875 0.00507 0.00000 -0.00372 -0.00373 3.07503 D18 -3.11417 0.01072 0.00000 0.02366 0.02359 -3.09059 D19 -0.01899 0.00878 0.00000 0.01297 0.01295 -0.00604 D20 0.70474 0.01100 0.00000 0.01152 0.01214 0.71687 D21 3.01933 0.00916 0.00000 0.04002 0.03997 3.05931 D22 -0.63117 -0.01847 0.00000 0.11464 0.11500 -0.51617 D23 1.38124 0.00458 0.00000 0.01652 0.01543 1.39667 D24 -2.39019 0.01293 0.00000 0.02266 0.02331 -2.36688 D25 -0.07560 0.01108 0.00000 0.05116 0.05115 -0.02445 D26 2.55709 -0.01654 0.00000 0.12577 0.12617 2.68326 D27 -1.71369 0.00650 0.00000 0.02766 0.02660 -1.68709 D28 -0.56232 0.00686 0.00000 0.01028 0.00988 -0.55243 D29 1.30389 0.01158 0.00000 -0.02952 -0.03023 1.27366 D30 -2.88652 0.01364 0.00000 0.00128 0.00183 -2.88470 D31 -2.82780 0.00005 0.00000 -0.01292 -0.01310 -2.84090 D32 -0.96160 0.00477 0.00000 -0.05273 -0.05321 -1.01481 D33 1.13118 0.00683 0.00000 -0.02193 -0.02116 1.11002 D34 1.61105 -0.00151 0.00000 0.03203 0.03264 1.64369 D35 -2.80593 0.00322 0.00000 -0.00777 -0.00747 -2.81341 D36 -0.71316 0.00528 0.00000 0.02303 0.02458 -0.68857 D37 2.01412 0.03154 0.00000 -0.05167 -0.05162 1.96250 D38 -1.60772 0.00427 0.00000 0.02056 0.02070 -1.58703 D39 0.23589 -0.01325 0.00000 0.02802 0.02890 0.26479 D40 -1.86024 -0.01181 0.00000 -0.01781 -0.01855 -1.87879 D41 2.36971 -0.00679 0.00000 -0.02632 -0.02622 2.34349 D42 0.35185 0.00363 0.00000 -0.02642 -0.02541 0.32645 D43 -0.26200 0.00341 0.00000 -0.03533 -0.03477 -0.29677 D44 1.37428 0.03415 0.00000 -0.06208 -0.06156 1.31272 D45 -2.23527 -0.00457 0.00000 -0.02119 -0.02061 -2.25588 D46 -1.64944 -0.01021 0.00000 0.06685 0.06671 -1.58273 D47 -0.01316 0.02053 0.00000 0.04011 0.03993 0.02677 D48 2.66047 -0.01819 0.00000 0.08100 0.08088 2.74135 D49 1.91168 -0.00677 0.00000 -0.04556 -0.04583 1.86585 D50 -2.73522 0.02397 0.00000 -0.07230 -0.07262 -2.80783 D51 -0.06158 -0.01475 0.00000 -0.03141 -0.03166 -0.09325 D52 2.09815 -0.00500 0.00000 -0.02897 -0.02814 2.07001 D53 -1.47028 -0.00917 0.00000 0.08870 0.08944 -1.38084 D54 -1.94641 0.00714 0.00000 0.00668 0.00634 -1.94007 D55 1.62909 0.01327 0.00000 -0.11008 -0.11088 1.51821 D56 -0.70313 0.00696 0.00000 -0.02672 -0.02670 -0.72983 Item Value Threshold Converged? Maximum Force 0.141170 0.000450 NO RMS Force 0.025341 0.000300 NO Maximum Displacement 0.144983 0.001800 NO RMS Displacement 0.030475 0.001200 NO Predicted change in Energy= 2.801964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394877 0.355656 1.610302 2 6 0 -1.007296 0.238178 1.756139 3 6 0 -1.862861 1.335437 1.758457 4 6 0 -1.401914 2.663187 1.626324 5 6 0 -0.294108 2.380603 0.486802 6 6 0 0.456619 1.190713 0.324086 7 1 0 1.003958 -0.567500 1.651561 8 1 0 0.986037 1.249179 1.930864 9 1 0 -1.461679 -0.764692 1.815401 10 1 0 -2.947276 1.143411 1.813421 11 1 0 -2.148553 3.476320 1.557779 12 1 0 -0.423457 3.044802 1.953687 13 1 0 0.005177 0.269309 -0.100398 14 1 0 1.556689 1.258231 0.227525 15 1 0 -1.338762 2.352180 0.203842 16 1 0 0.235158 3.359567 0.605617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414623 0.000000 3 C 2.465624 1.391393 0.000000 4 C 2.924622 2.460335 1.411684 0.000000 5 C 2.416063 2.590336 2.273865 1.614186 0.000000 6 C 1.534759 2.258572 2.730999 2.705208 1.416301 7 H 1.106752 2.169147 3.442565 4.028176 3.425340 8 H 1.118308 2.241881 2.855413 2.791859 2.237009 9 H 2.178083 1.102598 2.138862 3.433610 3.608500 10 H 3.439739 2.141554 1.102657 2.175516 3.214010 11 H 4.026207 3.439096 2.169164 1.106053 2.405526 12 H 2.831799 2.873505 2.243196 1.100079 1.615439 13 H 1.756649 2.114900 2.842804 3.269882 2.211773 14 H 2.019039 3.154550 3.747403 3.561442 2.179998 15 H 2.994952 2.643577 1.930097 1.457453 1.082670 16 H 3.171495 3.551121 3.134936 2.051046 1.119200 6 7 8 9 10 6 C 0.000000 7 H 2.270040 0.000000 8 H 1.692761 1.838112 0.000000 9 H 3.118894 2.478931 3.171801 0.000000 10 H 3.715759 4.308790 3.936488 2.418235 0.000000 11 H 3.678712 5.128314 3.863290 4.303992 2.479068 12 H 2.620645 3.895834 2.282861 3.950857 3.163009 13 H 1.110393 2.183386 2.459320 2.625092 3.625430 14 H 1.106361 2.380480 1.796410 3.965364 4.776395 15 H 2.141695 4.013572 3.099017 3.510999 2.576662 16 H 2.198234 4.136050 2.602660 4.620859 4.061776 11 12 13 14 15 11 H 0.000000 12 H 1.821787 0.000000 13 H 4.203930 3.479418 0.000000 14 H 4.518663 3.176861 1.868873 0.000000 15 H 1.937163 2.092717 2.497416 3.095306 0.000000 16 H 2.569498 1.533018 3.178214 2.510978 1.911406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364975 0.296462 0.454208 2 6 0 -0.453180 1.247978 -0.059998 3 6 0 0.918745 1.024819 -0.123220 4 6 0 1.519829 -0.168678 0.331877 5 6 0 0.408703 -1.187773 -0.244702 6 6 0 -0.975286 -0.924476 -0.390148 7 1 0 -2.436773 0.569146 0.496550 8 1 0 -1.106089 -0.462963 1.233223 9 1 0 -0.838141 2.189973 -0.484466 10 1 0 1.545325 1.797643 -0.598608 11 1 0 2.606367 -0.304709 0.176042 12 1 0 1.147889 -0.813274 1.142020 13 1 0 -1.363952 -0.278753 -1.205594 14 1 0 -1.705866 -1.646031 0.021733 15 1 0 1.081832 -0.712897 -0.947245 16 1 0 0.746398 -2.068126 0.358249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6387873 4.4407508 2.8366254 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.9839116642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.002277 -0.000603 0.006027 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.258881358194 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0119 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040087490 0.017291688 0.022442730 2 6 -0.088185163 0.013466429 0.052124161 3 6 -0.013452014 -0.089296411 0.054985836 4 6 0.029200989 0.005947207 0.045307627 5 6 -0.009588598 0.078935749 -0.052613739 6 6 0.033829979 -0.059850376 -0.020957028 7 1 -0.001893703 -0.003134463 0.000007466 8 1 0.005882601 -0.008772222 0.074075349 9 1 0.002400940 0.000124821 0.000018286 10 1 0.000688284 0.001785218 0.000196727 11 1 -0.000803805 0.000216159 -0.007557188 12 1 -0.006516365 0.013826529 0.087558579 13 1 -0.003409685 0.011845419 -0.068129604 14 1 0.007930138 0.014259790 -0.030817644 15 1 -0.013387303 0.006071582 -0.118661529 16 1 0.017216215 -0.002717118 -0.037980028 ------------------------------------------------------------------- Cartesian Forces: Max 0.118661529 RMS 0.040076074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124121609 RMS 0.024285903 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- 0.01215 0.01960 0.02073 0.02189 0.02546 Eigenvalues --- 0.03007 0.03109 0.03341 0.03855 0.04235 Eigenvalues --- 0.04565 0.05290 0.05449 0.06176 0.06939 Eigenvalues --- 0.07722 0.08254 0.08692 0.09547 0.09867 Eigenvalues --- 0.10908 0.12697 0.14469 0.15956 0.15975 Eigenvalues --- 0.17543 0.19345 0.25559 0.28828 0.31137 Eigenvalues --- 0.32458 0.32618 0.32628 0.32655 0.33109 Eigenvalues --- 0.33144 0.33485 0.33485 0.36751 0.40092 Eigenvalues --- 0.43251 0.456101000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D39 D34 D31 D42 D35 1 0.27208 -0.23624 -0.22212 -0.22066 -0.21772 D56 D36 D32 D43 D38 1 -0.20632 -0.20379 -0.20361 0.19647 0.19525 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05622 0.05622 0.16132 0.03341 2 R2 0.05014 0.05014 0.00451 0.01960 3 R3 0.00772 0.00772 -0.00074 0.02073 4 R4 0.01326 0.01326 -0.00255 0.02189 5 R5 -0.04456 -0.04456 0.00525 0.02546 6 R6 -0.00224 -0.00224 -0.01675 0.03007 7 R7 0.05597 0.05597 -0.00409 0.03109 8 R8 -0.00221 -0.00221 -0.00244 0.01215 9 R9 0.01617 0.01617 0.01438 0.03855 10 R10 0.00741 0.00741 -0.00281 0.04235 11 R11 0.00760 0.00760 -0.00535 0.04565 12 R12 0.37276 0.37276 0.00675 0.05290 13 R13 0.07145 0.07145 0.00758 0.05449 14 R14 0.00277 0.00277 -0.01836 0.06176 15 R15 0.01405 0.01405 0.01865 0.06939 16 R16 0.01554 0.01554 0.00493 0.07722 17 R17 0.01367 0.01367 -0.00489 0.08254 18 R18 0.37590 0.37590 0.01221 0.08692 19 A1 0.07403 0.07403 0.00090 0.09547 20 A2 -0.03549 -0.03549 0.00444 0.09867 21 A3 -0.02646 -0.02646 0.00457 0.10908 22 A4 -0.02299 -0.02299 -0.00568 0.12697 23 A5 0.13000 0.13000 0.01710 0.14469 24 A6 -0.02904 -0.02904 0.00140 0.15956 25 A7 -0.01757 -0.01757 -0.00049 0.15975 26 A8 -0.00661 -0.00661 -0.02729 0.17543 27 A9 0.02347 0.02347 -0.00554 0.19345 28 A10 -0.01740 -0.01740 -0.00519 0.25559 29 A11 0.02384 0.02384 0.02995 0.28828 30 A12 -0.00703 -0.00703 0.03224 0.31137 31 A13 0.07377 0.07377 -0.00060 0.32458 32 A14 -0.02873 -0.02873 0.00082 0.32618 33 A15 -0.01491 -0.01491 0.00484 0.32628 34 A16 0.11255 0.11255 0.04843 0.32655 35 A17 -0.06795 -0.06795 0.01021 0.33109 36 A18 0.15174 0.15174 0.00682 0.33144 37 A19 -0.02302 -0.02302 0.00022 0.33485 38 A20 -0.07655 -0.07655 0.00021 0.33485 39 A21 0.11430 0.11430 -0.00467 0.36751 40 A22 -0.04682 -0.04682 0.00540 0.40092 41 A23 0.18030 0.18030 0.04071 0.43251 42 A24 0.03550 0.03550 -0.02813 0.45610 43 A25 -0.03150 -0.03150 0.000001000.00000 44 A26 -0.03294 -0.03294 0.000001000.00000 45 A27 0.01796 0.01796 0.000001000.00000 46 A28 -0.00994 -0.00994 0.000001000.00000 47 A29 0.13259 0.13259 0.000001000.00000 48 A30 0.05464 0.05464 0.000001000.00000 49 A31 -0.01890 -0.01890 0.000001000.00000 50 A32 -0.03381 -0.03381 0.000001000.00000 51 A33 -0.01712 -0.01712 0.000001000.00000 52 A34 -0.15977 -0.15977 0.000001000.00000 53 A35 -0.14812 -0.14812 0.000001000.00000 54 A36 0.01262 0.01262 0.000001000.00000 55 D1 0.02851 0.02851 0.000001000.00000 56 D2 0.01541 0.01541 0.000001000.00000 57 D3 0.02057 0.02057 0.000001000.00000 58 D4 0.00747 0.00747 0.000001000.00000 59 D5 0.23261 0.23261 0.000001000.00000 60 D6 0.21951 0.21951 0.000001000.00000 61 D7 -0.03973 -0.03973 0.000001000.00000 62 D8 -0.06313 -0.06313 0.000001000.00000 63 D9 -0.05308 -0.05308 0.000001000.00000 64 D10 -0.04051 -0.04051 0.000001000.00000 65 D11 -0.06391 -0.06391 0.000001000.00000 66 D12 -0.05386 -0.05386 0.000001000.00000 67 D13 -0.00977 -0.00977 0.000001000.00000 68 D14 -0.03317 -0.03317 0.000001000.00000 69 D15 -0.02312 -0.02312 0.000001000.00000 70 D16 -0.00336 -0.00336 0.000001000.00000 71 D17 -0.01567 -0.01567 0.000001000.00000 72 D18 0.01050 0.01050 0.000001000.00000 73 D19 -0.00181 -0.00181 0.000001000.00000 74 D20 0.00194 0.00194 0.000001000.00000 75 D21 -0.04429 -0.04429 0.000001000.00000 76 D22 -0.24220 -0.24220 0.000001000.00000 77 D23 -0.01878 -0.01878 0.000001000.00000 78 D24 0.01346 0.01346 0.000001000.00000 79 D25 -0.03277 -0.03277 0.000001000.00000 80 D26 -0.23068 -0.23068 0.000001000.00000 81 D27 -0.00726 -0.00726 0.000001000.00000 82 D28 -0.01505 -0.01505 0.000001000.00000 83 D29 0.07283 0.07283 0.000001000.00000 84 D30 0.03396 0.03396 0.000001000.00000 85 D31 0.00331 0.00331 0.000001000.00000 86 D32 0.09118 0.09118 0.000001000.00000 87 D33 0.05231 0.05231 0.000001000.00000 88 D34 -0.07297 -0.07297 0.000001000.00000 89 D35 0.01490 0.01490 0.000001000.00000 90 D36 -0.02397 -0.02397 0.000001000.00000 91 D37 0.15111 0.15111 0.000001000.00000 92 D38 -0.03634 -0.03634 0.000001000.00000 93 D39 -0.07911 -0.07911 0.000001000.00000 94 D40 0.00693 0.00693 0.000001000.00000 95 D41 0.02237 0.02237 0.000001000.00000 96 D42 0.04671 0.04671 0.000001000.00000 97 D43 0.05539 0.05539 0.000001000.00000 98 D44 0.20584 0.20584 0.000001000.00000 99 D45 0.01266 0.01266 0.000001000.00000 100 D46 -0.14131 -0.14131 0.000001000.00000 101 D47 0.00914 0.00914 0.000001000.00000 102 D48 -0.18404 -0.18404 0.000001000.00000 103 D49 0.01904 0.01904 0.000001000.00000 104 D50 0.16949 0.16949 0.000001000.00000 105 D51 -0.02369 -0.02369 0.000001000.00000 106 D52 0.00887 0.00887 0.000001000.00000 107 D53 -0.16214 -0.16214 0.000001000.00000 108 D54 0.03345 0.03345 0.000001000.00000 109 D55 0.20801 0.20801 0.000001000.00000 110 D56 0.07067 0.07067 0.000001000.00000 RFO step: Lambda0=1.788858568D-01 Lambda=-4.07845992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02904074 RMS(Int)= 0.00123084 Iteration 2 RMS(Cart)= 0.00081188 RMS(Int)= 0.00075974 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00075974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67325 0.06397 0.00000 -0.00371 -0.00392 2.66933 R2 2.90027 0.12412 0.00000 0.03936 0.03935 2.93962 R3 2.09146 0.00157 0.00000 -0.00355 -0.00355 2.08791 R4 2.11330 0.01733 0.00000 0.00140 0.00140 2.11470 R5 2.62935 -0.04629 0.00000 0.00326 0.00307 2.63242 R6 2.08361 -0.00110 0.00000 0.00042 0.00042 2.08403 R7 2.66770 0.06662 0.00000 -0.00190 -0.00189 2.66581 R8 2.08372 -0.00098 0.00000 0.00048 0.00048 2.08420 R9 3.05037 0.05181 0.00000 0.04575 0.04445 3.09482 R10 2.09014 0.00117 0.00000 -0.00326 -0.00326 2.08688 R11 2.07885 0.02114 0.00000 0.00756 0.00889 2.08774 R12 2.75419 0.08045 0.00000 -0.13145 -0.13205 2.62214 R13 2.67642 0.05472 0.00000 -0.01134 -0.01116 2.66526 R14 2.04595 0.02010 0.00000 0.01169 0.01317 2.05912 R15 2.11498 -0.00802 0.00000 -0.00918 -0.01059 2.10439 R16 2.09834 0.01760 0.00000 0.00049 0.00049 2.09883 R17 2.09072 0.01144 0.00000 -0.00179 -0.00179 2.08892 R18 2.89698 0.04718 0.00000 -0.17107 -0.16985 2.72714 A1 1.74311 0.02346 0.00000 -0.01727 -0.01767 1.72544 A2 2.06278 -0.00953 0.00000 0.00791 0.00791 2.07069 A3 2.16611 -0.00740 0.00000 0.00061 0.00017 2.16628 A4 2.05211 -0.01613 0.00000 -0.00168 -0.00146 2.05064 A5 1.35332 0.03827 0.00000 -0.01482 -0.01469 1.33863 A6 1.94427 -0.00609 0.00000 0.00847 0.00830 1.95257 A7 2.14619 -0.00485 0.00000 -0.00175 -0.00233 2.14386 A8 2.08237 0.00064 0.00000 0.00698 0.00723 2.08960 A9 2.05306 0.00397 0.00000 -0.00597 -0.00572 2.04734 A10 2.14216 -0.00486 0.00000 0.00061 0.00027 2.14243 A11 2.05723 0.00435 0.00000 -0.00691 -0.00676 2.05047 A12 2.08241 0.00039 0.00000 0.00594 0.00610 2.08850 A13 1.69664 0.03094 0.00000 -0.01187 -0.01158 1.68506 A14 2.06785 -0.00745 0.00000 0.01165 0.01135 2.07920 A15 2.20042 0.00254 0.00000 0.01293 0.01022 2.21064 A16 1.47545 0.03429 0.00000 -0.03109 -0.03099 1.44446 A17 2.15105 -0.01791 0.00000 0.02266 0.02190 2.17294 A18 1.22429 0.00663 0.00000 -0.07848 -0.07720 1.14709 A19 1.94317 -0.00452 0.00000 0.00284 0.00303 1.94621 A20 1.69677 -0.01183 0.00000 0.03879 0.03972 1.73649 A21 1.90279 -0.00203 0.00000 -0.06873 -0.06914 1.83365 A22 2.20429 -0.01230 0.00000 0.00117 0.00037 2.20466 A23 1.07799 0.01847 0.00000 -0.08446 -0.08322 0.99477 A24 1.66742 0.00021 0.00000 -0.02256 -0.02216 1.64526 A25 2.04808 -0.00783 0.00000 0.00882 0.00739 2.05547 A26 2.09024 0.00195 0.00000 0.02146 0.02094 2.11119 A27 2.10250 0.00474 0.00000 0.00164 -0.00258 2.09992 A28 1.91719 -0.03741 0.00000 -0.01788 -0.01782 1.89937 A29 1.42278 0.04810 0.00000 -0.01518 -0.01530 1.40749 A30 1.71767 0.02915 0.00000 -0.00687 -0.00680 1.71088 A31 2.12418 -0.01094 0.00000 -0.00219 -0.00264 2.12154 A32 2.07808 -0.00483 0.00000 0.00983 0.00960 2.08768 A33 2.00592 0.00138 0.00000 0.00896 0.00872 2.01464 A34 1.76366 -0.01024 0.00000 0.08895 0.09011 1.85377 A35 1.35013 -0.01028 0.00000 0.07746 0.07778 1.42791 A36 1.27719 0.01457 0.00000 0.00847 0.00725 1.28443 D1 -0.92682 -0.01288 0.00000 -0.03384 -0.03373 -0.96055 D2 2.15328 -0.01750 0.00000 -0.04842 -0.04842 2.10485 D3 3.10864 -0.00492 0.00000 -0.02252 -0.02236 3.08628 D4 -0.09445 -0.00954 0.00000 -0.03711 -0.03706 -0.13151 D5 0.49680 0.04834 0.00000 -0.06310 -0.06314 0.43367 D6 -2.70629 0.04372 0.00000 -0.07769 -0.07783 -2.78412 D7 0.96760 0.00297 0.00000 0.03801 0.03804 1.00564 D8 -1.13968 0.00022 0.00000 0.04610 0.04609 -1.09358 D9 -3.13157 -0.00294 0.00000 0.03778 0.03785 -3.09373 D10 -3.06088 -0.00079 0.00000 0.03313 0.03312 -3.02776 D11 1.11503 -0.00355 0.00000 0.04123 0.04117 1.15620 D12 -0.87687 -0.00671 0.00000 0.03290 0.03293 -0.84394 D13 -1.17896 0.01164 0.00000 0.03573 0.03564 -1.14332 D14 2.99695 0.00889 0.00000 0.04383 0.04369 3.04065 D15 1.00506 0.00573 0.00000 0.03550 0.03545 1.04050 D16 -0.00952 0.00498 0.00000 0.00485 0.00479 -0.00473 D17 3.07503 0.00241 0.00000 -0.00245 -0.00249 3.07253 D18 -3.09059 0.00963 0.00000 0.01877 0.01872 -3.07187 D19 -0.00604 0.00706 0.00000 0.01148 0.01144 0.00540 D20 0.71687 0.00964 0.00000 0.00975 0.01046 0.72734 D21 3.05931 0.00766 0.00000 0.03783 0.03779 3.09709 D22 -0.51617 -0.02080 0.00000 0.11752 0.11773 -0.39845 D23 1.39667 0.00241 0.00000 0.01086 0.00979 1.40646 D24 -2.36688 0.01213 0.00000 0.01755 0.01830 -2.34858 D25 -0.02445 0.01015 0.00000 0.04563 0.04562 0.02118 D26 2.68326 -0.01832 0.00000 0.12533 0.12556 2.80882 D27 -1.68709 0.00490 0.00000 0.01866 0.01762 -1.66946 D28 -0.55243 0.00663 0.00000 0.00965 0.00905 -0.54338 D29 1.27366 0.01241 0.00000 -0.03165 -0.03253 1.24113 D30 -2.88470 0.01373 0.00000 0.00157 0.00195 -2.88274 D31 -2.84090 0.00003 0.00000 -0.01186 -0.01209 -2.85300 D32 -1.01481 0.00580 0.00000 -0.05316 -0.05368 -1.06849 D33 1.11002 0.00713 0.00000 -0.01995 -0.01920 1.09082 D34 1.64369 -0.00230 0.00000 0.03588 0.03667 1.68036 D35 -2.81341 0.00348 0.00000 -0.00542 -0.00491 -2.81832 D36 -0.68857 0.00480 0.00000 0.02780 0.02957 -0.65901 D37 1.96250 0.02966 0.00000 -0.05984 -0.05956 1.90294 D38 -1.58703 0.00213 0.00000 0.01675 0.01691 -1.57012 D39 0.26479 -0.01490 0.00000 0.02880 0.02973 0.29452 D40 -1.87879 -0.01067 0.00000 -0.01640 -0.01738 -1.89617 D41 2.34349 -0.00680 0.00000 -0.02369 -0.02366 2.31982 D42 0.32645 0.00403 0.00000 -0.02300 -0.02188 0.30457 D43 -0.29677 0.00369 0.00000 -0.03223 -0.03164 -0.32841 D44 1.31272 0.03532 0.00000 -0.06316 -0.06255 1.25018 D45 -2.25588 -0.00323 0.00000 -0.01600 -0.01533 -2.27121 D46 -1.58273 -0.01120 0.00000 0.07028 0.07003 -1.51270 D47 0.02677 0.02042 0.00000 0.03935 0.03912 0.06589 D48 2.74135 -0.01813 0.00000 0.08651 0.08634 2.82769 D49 1.86585 -0.00801 0.00000 -0.04228 -0.04270 1.82315 D50 -2.80783 0.02362 0.00000 -0.07320 -0.07361 -2.88144 D51 -0.09325 -0.01493 0.00000 -0.02604 -0.02639 -0.11964 D52 2.07001 -0.00637 0.00000 -0.02656 -0.02556 2.04445 D53 -1.38084 -0.01013 0.00000 0.09049 0.09074 -1.29009 D54 -1.94007 0.00835 0.00000 0.00237 0.00181 -1.93826 D55 1.51821 0.01390 0.00000 -0.11516 -0.11569 1.40251 D56 -0.72983 0.00820 0.00000 -0.02588 -0.02583 -0.75566 Item Value Threshold Converged? Maximum Force 0.124122 0.000450 NO RMS Force 0.024286 0.000300 NO Maximum Displacement 0.151594 0.001800 NO RMS Displacement 0.029077 0.001200 NO Predicted change in Energy= 3.846849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397647 0.366131 1.630147 2 6 0 -1.004372 0.238875 1.746085 3 6 0 -1.864873 1.334335 1.745002 4 6 0 -1.407367 2.664104 1.633510 5 6 0 -0.279626 2.377567 0.481043 6 6 0 0.455406 1.186133 0.309504 7 1 0 1.019082 -0.545305 1.692203 8 1 0 0.970932 1.282198 1.920730 9 1 0 -1.462297 -0.764096 1.769881 10 1 0 -2.948408 1.130464 1.773255 11 1 0 -2.145054 3.485071 1.596404 12 1 0 -0.397959 3.037502 1.882950 13 1 0 -0.021282 0.259246 -0.074160 14 1 0 1.554855 1.232834 0.204790 15 1 0 -1.350850 2.346039 0.284062 16 1 0 0.236776 3.353481 0.626002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412548 0.000000 3 C 2.463658 1.393017 0.000000 4 C 2.922117 2.461060 1.410684 0.000000 5 C 2.413506 2.588357 2.280117 1.637706 0.000000 6 C 1.555582 2.256549 2.732455 2.721638 1.410395 7 H 1.104875 2.170762 3.442824 4.023855 3.420049 8 H 1.119050 2.240725 2.841723 2.765586 2.199188 9 H 2.180901 1.102820 2.136843 3.431351 3.595811 10 H 3.435224 2.138912 1.102909 2.178621 3.216749 11 H 4.024208 3.444030 2.173993 1.104330 2.439347 12 H 2.798772 2.866842 2.252032 1.104785 1.553982 13 H 1.758291 2.068858 2.804282 3.258944 2.205058 14 H 2.030258 3.148521 3.751945 3.586716 2.179920 15 H 2.964662 2.587991 1.849894 1.387577 1.089640 16 H 3.155701 3.534940 3.121865 2.047808 1.113594 6 7 8 9 10 6 C 0.000000 7 H 2.286365 0.000000 8 H 1.694415 1.842365 0.000000 9 H 3.100592 2.492217 3.182872 0.000000 10 H 3.705619 4.307639 3.925048 2.407882 0.000000 11 H 3.701840 5.124926 3.829779 4.307164 2.494159 12 H 2.575176 3.857577 2.226294 3.949398 3.186475 13 H 1.110653 2.202203 2.451633 2.554259 3.569318 14 H 1.105411 2.379334 1.813243 3.942137 4.769689 15 H 2.146763 3.994910 3.033333 3.448625 2.499502 16 H 2.201220 4.116955 2.550592 4.598885 4.050110 11 12 13 14 15 11 H 0.000000 12 H 1.826135 0.000000 13 H 4.207985 3.419192 0.000000 14 H 4.549559 3.144285 1.873471 0.000000 15 H 1.910601 1.985590 2.500156 3.112656 0.000000 16 H 2.575289 1.443139 3.182941 2.532171 1.911131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353608 0.309593 0.477497 2 6 0 -0.443286 1.247357 -0.058419 3 6 0 0.928275 1.013934 -0.127916 4 6 0 1.524206 -0.177335 0.336599 5 6 0 0.385396 -1.197199 -0.250827 6 6 0 -0.987128 -0.914268 -0.410023 7 1 0 -2.420632 0.587646 0.547466 8 1 0 -1.077831 -0.476747 1.224417 9 1 0 -0.821136 2.180294 -0.509053 10 1 0 1.550124 1.777990 -0.623829 11 1 0 2.612678 -0.317407 0.213496 12 1 0 1.108343 -0.874173 1.086282 13 1 0 -1.350125 -0.221553 -1.198647 14 1 0 -1.739927 -1.621463 -0.016191 15 1 0 1.090778 -0.664682 -0.888147 16 1 0 0.724597 -2.062397 0.362742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6317344 4.4337014 2.8437630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.1262863729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002746 -0.000679 0.004974 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.297223323571 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0137 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040825266 0.020449779 0.016089804 2 6 -0.088422523 0.012862361 0.053039007 3 6 -0.013882412 -0.089138973 0.057968528 4 6 0.016960080 0.005453816 0.056963656 5 6 0.000141382 0.075506666 -0.063802948 6 6 0.033422080 -0.064160407 -0.013907010 7 1 -0.001682068 -0.003312815 0.000159042 8 1 0.006205248 -0.008754376 0.074171752 9 1 0.003134814 0.000019991 0.000610604 10 1 0.000700290 0.002701380 0.000635824 11 1 -0.001562225 0.000820780 -0.007529404 12 1 -0.005107941 0.015191154 0.095278539 13 1 -0.002666136 0.010656231 -0.069766541 14 1 0.007340490 0.013571492 -0.030579404 15 1 -0.017042692 0.006837554 -0.127456535 16 1 0.021636347 0.001295369 -0.041874914 ------------------------------------------------------------------- Cartesian Forces: Max 0.127456535 RMS 0.041686189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120618036 RMS 0.024853808 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- 0.01188 0.01930 0.02073 0.02195 0.02509 Eigenvalues --- 0.02692 0.02893 0.03585 0.04137 0.04291 Eigenvalues --- 0.05334 0.05420 0.05593 0.05936 0.06779 Eigenvalues --- 0.07799 0.08317 0.08655 0.09499 0.10227 Eigenvalues --- 0.10804 0.13075 0.14494 0.15938 0.15967 Eigenvalues --- 0.17143 0.19212 0.25047 0.28575 0.30703 Eigenvalues --- 0.32227 0.32458 0.32618 0.32628 0.33099 Eigenvalues --- 0.33140 0.33484 0.33485 0.36711 0.40046 Eigenvalues --- 0.43028 0.455571000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D39 D34 D56 D35 D38 1 0.28375 -0.23729 -0.22179 -0.22026 0.21416 D42 D31 D36 D32 D43 1 -0.21121 -0.20910 -0.20829 -0.19206 0.18919 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06785 0.06785 0.18565 0.05593 2 R2 0.08247 0.08247 0.00868 0.01930 3 R3 0.00768 0.00768 -0.00130 0.02073 4 R4 0.01761 0.01761 -0.00473 0.02195 5 R5 -0.05306 -0.05306 0.00099 0.02509 6 R6 -0.00245 -0.00245 -0.02041 0.02692 7 R7 0.06779 0.06779 0.00199 0.02893 8 R8 -0.00239 -0.00239 0.01270 0.03585 9 R9 0.04731 0.04731 -0.00340 0.04137 10 R10 0.00731 0.00731 -0.00428 0.04291 11 R11 0.00888 0.00888 0.00739 0.05334 12 R12 0.38760 0.38760 0.00461 0.05420 13 R13 0.08169 0.08169 -0.00419 0.01188 14 R14 0.00297 0.00297 -0.01588 0.05936 15 R15 0.01724 0.01724 0.01819 0.06779 16 R16 0.01979 0.01979 -0.00184 0.07799 17 R17 0.01618 0.01618 -0.00649 0.08317 18 R18 0.36548 0.36548 0.01064 0.08655 19 A1 0.08346 0.08346 -0.00090 0.09499 20 A2 -0.03790 -0.03790 0.00398 0.10227 21 A3 -0.02474 -0.02474 0.00391 0.10804 22 A4 -0.02413 -0.02413 -0.01270 0.13075 23 A5 0.14366 0.14366 0.02058 0.14494 24 A6 -0.03199 -0.03199 0.00155 0.15938 25 A7 -0.02286 -0.02286 -0.00031 0.15967 26 A8 -0.00422 -0.00422 -0.02445 0.17143 27 A9 0.02537 0.02537 -0.00399 0.19212 28 A10 -0.02203 -0.02203 -0.00404 0.25047 29 A11 0.02585 0.02585 0.03532 0.28575 30 A12 -0.00504 -0.00504 0.03555 0.30703 31 A13 0.08396 0.08396 0.03336 0.32227 32 A14 -0.02819 -0.02819 0.00346 0.32458 33 A15 0.00239 0.00239 -0.00138 0.32618 34 A16 0.12314 0.12314 -0.00042 0.32628 35 A17 -0.07127 -0.07127 0.00461 0.33099 36 A18 0.14114 0.14114 0.00173 0.33140 37 A19 -0.02812 -0.02812 -0.00029 0.33484 38 A20 -0.07919 -0.07919 0.00003 0.33485 39 A21 0.10688 0.10688 -0.00304 0.36711 40 A22 -0.05372 -0.05372 0.00684 0.40046 41 A23 0.17250 0.17250 0.03661 0.43028 42 A24 0.02957 0.02957 -0.02268 0.45557 43 A25 -0.03328 -0.03328 0.000001000.00000 44 A26 -0.02773 -0.02773 0.000001000.00000 45 A27 0.03667 0.03667 0.000001000.00000 46 A28 -0.02461 -0.02461 0.000001000.00000 47 A29 0.15108 0.15108 0.000001000.00000 48 A30 0.06291 0.06291 0.000001000.00000 49 A31 -0.01676 -0.01676 0.000001000.00000 50 A32 -0.03402 -0.03402 0.000001000.00000 51 A33 -0.01537 -0.01537 0.000001000.00000 52 A34 -0.15529 -0.15529 0.000001000.00000 53 A35 -0.14245 -0.14245 0.000001000.00000 54 A36 0.02577 0.02577 0.000001000.00000 55 D1 0.01496 0.01496 0.000001000.00000 56 D2 -0.01129 -0.01129 0.000001000.00000 57 D3 0.00193 0.00193 0.000001000.00000 58 D4 -0.02432 -0.02432 0.000001000.00000 59 D5 0.24276 0.24276 0.000001000.00000 60 D6 0.21651 0.21651 0.000001000.00000 61 D7 -0.02436 -0.02436 0.000001000.00000 62 D8 -0.05156 -0.05156 0.000001000.00000 63 D9 -0.04062 -0.04062 0.000001000.00000 64 D10 -0.02177 -0.02177 0.000001000.00000 65 D11 -0.04897 -0.04897 0.000001000.00000 66 D12 -0.03803 -0.03803 0.000001000.00000 67 D13 0.01158 0.01158 0.000001000.00000 68 D14 -0.01562 -0.01562 0.000001000.00000 69 D15 -0.00469 -0.00469 0.000001000.00000 70 D16 -0.00302 -0.00302 0.000001000.00000 71 D17 -0.02536 -0.02536 0.000001000.00000 72 D18 0.02379 0.02379 0.000001000.00000 73 D19 0.00144 0.00144 0.000001000.00000 74 D20 0.00637 0.00637 0.000001000.00000 75 D21 -0.03447 -0.03447 0.000001000.00000 76 D22 -0.23657 -0.23657 0.000001000.00000 77 D23 -0.01263 -0.01263 0.000001000.00000 78 D24 0.02811 0.02811 0.000001000.00000 79 D25 -0.01273 -0.01273 0.000001000.00000 80 D26 -0.21483 -0.21483 0.000001000.00000 81 D27 0.00911 0.00911 0.000001000.00000 82 D28 -0.01071 -0.01071 0.000001000.00000 83 D29 0.07726 0.07726 0.000001000.00000 84 D30 0.04184 0.04184 0.000001000.00000 85 D31 -0.00118 -0.00118 0.000001000.00000 86 D32 0.08679 0.08679 0.000001000.00000 87 D33 0.05137 0.05137 0.000001000.00000 88 D34 -0.07665 -0.07665 0.000001000.00000 89 D35 0.01132 0.01132 0.000001000.00000 90 D36 -0.02410 -0.02410 0.000001000.00000 91 D37 0.15294 0.15294 0.000001000.00000 92 D38 -0.03690 -0.03690 0.000001000.00000 93 D39 -0.08628 -0.08628 0.000001000.00000 94 D40 0.00343 0.00343 0.000001000.00000 95 D41 0.01283 0.01283 0.000001000.00000 96 D42 0.03967 0.03967 0.000001000.00000 97 D43 0.04770 0.04770 0.000001000.00000 98 D44 0.21155 0.21155 0.000001000.00000 99 D45 0.00472 0.00472 0.000001000.00000 100 D46 -0.13762 -0.13762 0.000001000.00000 101 D47 0.02623 0.02623 0.000001000.00000 102 D48 -0.18060 -0.18060 0.000001000.00000 103 D49 -0.00102 -0.00102 0.000001000.00000 104 D50 0.16284 0.16284 0.000001000.00000 105 D51 -0.04399 -0.04399 0.000001000.00000 106 D52 -0.00560 -0.00560 0.000001000.00000 107 D53 -0.14870 -0.14870 0.000001000.00000 108 D54 0.04630 0.04630 0.000001000.00000 109 D55 0.19432 0.19432 0.000001000.00000 110 D56 0.07435 0.07435 0.000001000.00000 RFO step: Lambda0=2.157122323D-01 Lambda=-3.96564245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.02761906 RMS(Int)= 0.00120569 Iteration 2 RMS(Cart)= 0.00073269 RMS(Int)= 0.00078916 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00078916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66933 0.06468 0.00000 -0.00877 -0.00907 2.66025 R2 2.93962 0.12062 0.00000 0.02513 0.02511 2.96473 R3 2.08791 0.00180 0.00000 -0.00325 -0.00325 2.08466 R4 2.11470 0.01527 0.00000 -0.00172 -0.00172 2.11298 R5 2.63242 -0.04419 0.00000 0.00876 0.00855 2.64097 R6 2.08403 -0.00131 0.00000 0.00051 0.00051 2.08453 R7 2.66581 0.06568 0.00000 -0.00761 -0.00753 2.65828 R8 2.08420 -0.00117 0.00000 0.00055 0.00055 2.08475 R9 3.09482 0.06088 0.00000 0.04188 0.04049 3.13531 R10 2.08688 0.00191 0.00000 -0.00272 -0.00272 2.08417 R11 2.08774 0.02300 0.00000 0.00823 0.00971 2.09745 R12 2.62214 0.08874 0.00000 -0.13594 -0.13646 2.48568 R13 2.66526 0.05644 0.00000 -0.01580 -0.01562 2.64964 R14 2.05912 0.02254 0.00000 0.01370 0.01524 2.07436 R15 2.10439 -0.00378 0.00000 -0.00786 -0.00946 2.09493 R16 2.09883 0.01635 0.00000 -0.00200 -0.00200 2.09683 R17 2.08892 0.01077 0.00000 -0.00310 -0.00310 2.08582 R18 2.72714 0.05338 0.00000 -0.16457 -0.16323 2.56391 A1 1.72544 0.02575 0.00000 -0.01981 -0.02010 1.70533 A2 2.07069 -0.01004 0.00000 0.00876 0.00863 2.07932 A3 2.16628 -0.00479 0.00000 0.00405 0.00322 2.16951 A4 2.05064 -0.01710 0.00000 -0.00169 -0.00150 2.04914 A5 1.33863 0.03755 0.00000 -0.02552 -0.02531 1.31331 A6 1.95257 -0.00671 0.00000 0.00925 0.00892 1.96149 A7 2.14386 -0.00439 0.00000 0.00228 0.00172 2.14558 A8 2.08960 -0.00028 0.00000 0.00477 0.00503 2.09463 A9 2.04734 0.00431 0.00000 -0.00757 -0.00731 2.04003 A10 2.14243 -0.00604 0.00000 0.00310 0.00297 2.14540 A11 2.05047 0.00574 0.00000 -0.00773 -0.00766 2.04281 A12 2.08850 0.00013 0.00000 0.00452 0.00460 2.09310 A13 1.68506 0.03154 0.00000 -0.01716 -0.01693 1.66813 A14 2.07920 -0.00782 0.00000 0.01127 0.01100 2.09019 A15 2.21064 0.00577 0.00000 0.00739 0.00440 2.21504 A16 1.44446 0.03606 0.00000 -0.03583 -0.03581 1.40865 A17 2.17294 -0.01811 0.00000 0.02557 0.02485 2.19779 A18 1.14709 0.00669 0.00000 -0.07560 -0.07418 1.07291 A19 1.94621 -0.00581 0.00000 0.00400 0.00438 1.95059 A20 1.73649 -0.01182 0.00000 0.04337 0.04426 1.78075 A21 1.83365 -0.00277 0.00000 -0.06957 -0.06994 1.76371 A22 2.20466 -0.01374 0.00000 0.00424 0.00341 2.20807 A23 0.99477 0.01949 0.00000 -0.08312 -0.08197 0.91280 A24 1.64526 -0.00016 0.00000 -0.02038 -0.02016 1.62510 A25 2.05547 -0.00929 0.00000 0.00686 0.00602 2.06148 A26 2.11119 0.00297 0.00000 0.01961 0.01923 2.13042 A27 2.09992 0.00575 0.00000 -0.00804 -0.01201 2.08791 A28 1.89937 -0.03669 0.00000 -0.01041 -0.01022 1.88914 A29 1.40749 0.04815 0.00000 -0.02609 -0.02617 1.38131 A30 1.71088 0.02818 0.00000 -0.01274 -0.01273 1.69815 A31 2.12154 -0.00970 0.00000 -0.00082 -0.00137 2.12016 A32 2.08768 -0.00447 0.00000 0.01094 0.01066 2.09834 A33 2.01464 0.00126 0.00000 0.00766 0.00714 2.02178 A34 1.85377 -0.00991 0.00000 0.09270 0.09398 1.94775 A35 1.42791 -0.01053 0.00000 0.07917 0.07967 1.50759 A36 1.28443 0.01553 0.00000 0.00301 0.00197 1.28641 D1 -0.96055 -0.01248 0.00000 -0.02479 -0.02472 -0.98527 D2 2.10485 -0.01792 0.00000 -0.03344 -0.03346 2.07139 D3 3.08628 -0.00498 0.00000 -0.01190 -0.01176 3.07452 D4 -0.13151 -0.01041 0.00000 -0.02056 -0.02049 -0.15200 D5 0.43367 0.04972 0.00000 -0.06856 -0.06866 0.36501 D6 -2.78412 0.04429 0.00000 -0.07721 -0.07739 -2.86151 D7 1.00564 0.00249 0.00000 0.02832 0.02839 1.03403 D8 -1.09358 -0.00133 0.00000 0.03706 0.03715 -1.05643 D9 -3.09373 -0.00316 0.00000 0.02986 0.02990 -3.06383 D10 -3.02776 -0.00057 0.00000 0.02280 0.02278 -3.00498 D11 1.15620 -0.00440 0.00000 0.03154 0.03154 1.18774 D12 -0.84394 -0.00622 0.00000 0.02435 0.02429 -0.81966 D13 -1.14332 0.01087 0.00000 0.02139 0.02123 -1.12209 D14 3.04065 0.00705 0.00000 0.03013 0.02999 3.07064 D15 1.04050 0.00522 0.00000 0.02294 0.02274 1.06324 D16 -0.00473 0.00353 0.00000 0.00249 0.00240 -0.00233 D17 3.07253 0.00054 0.00000 0.00086 0.00078 3.07332 D18 -3.07187 0.00901 0.00000 0.01045 0.01039 -3.06148 D19 0.00540 0.00602 0.00000 0.00882 0.00877 0.01417 D20 0.72734 0.00870 0.00000 0.00611 0.00697 0.73431 D21 3.09709 0.00719 0.00000 0.03351 0.03351 3.13061 D22 -0.39845 -0.02274 0.00000 0.11681 0.11678 -0.28167 D23 1.40646 0.00057 0.00000 0.00404 0.00305 1.40951 D24 -2.34858 0.01157 0.00000 0.00820 0.00907 -2.33951 D25 0.02118 0.01005 0.00000 0.03560 0.03561 0.05678 D26 2.80882 -0.01988 0.00000 0.11890 0.11887 2.92769 D27 -1.66946 0.00343 0.00000 0.00613 0.00515 -1.66431 D28 -0.54338 0.00747 0.00000 0.00975 0.00898 -0.53440 D29 1.24113 0.01387 0.00000 -0.03400 -0.03508 1.20605 D30 -2.88274 0.01443 0.00000 -0.00051 -0.00027 -2.88301 D31 -2.85300 0.00030 0.00000 -0.00875 -0.00900 -2.86199 D32 -1.06849 0.00670 0.00000 -0.05250 -0.05306 -1.12155 D33 1.09082 0.00726 0.00000 -0.01901 -0.01825 1.07257 D34 1.68036 -0.00257 0.00000 0.04139 0.04244 1.72280 D35 -2.81832 0.00383 0.00000 -0.00237 -0.00162 -2.81994 D36 -0.65901 0.00439 0.00000 0.03113 0.03319 -0.62581 D37 1.90294 0.02889 0.00000 -0.06624 -0.06566 1.83728 D38 -1.57012 0.00031 0.00000 0.01297 0.01319 -1.55693 D39 0.29452 -0.01694 0.00000 0.03001 0.03099 0.32551 D40 -1.89617 -0.01023 0.00000 -0.01516 -0.01644 -1.91261 D41 2.31982 -0.00731 0.00000 -0.01992 -0.02000 2.29983 D42 0.30457 0.00431 0.00000 -0.01883 -0.01765 0.28692 D43 -0.32841 0.00405 0.00000 -0.02785 -0.02726 -0.35567 D44 1.25018 0.03697 0.00000 -0.06647 -0.06583 1.18435 D45 -2.27121 -0.00246 0.00000 -0.01009 -0.00940 -2.28060 D46 -1.51270 -0.01162 0.00000 0.07260 0.07228 -1.44042 D47 0.06589 0.02130 0.00000 0.03397 0.03371 0.09960 D48 2.82769 -0.01813 0.00000 0.09036 0.09014 2.91783 D49 1.82315 -0.00893 0.00000 -0.03298 -0.03350 1.78965 D50 -2.88144 0.02399 0.00000 -0.07160 -0.07206 -2.95351 D51 -0.11964 -0.01544 0.00000 -0.01522 -0.01564 -0.13528 D52 2.04445 -0.00744 0.00000 -0.01949 -0.01841 2.02604 D53 -1.29009 -0.01042 0.00000 0.08858 0.08828 -1.20181 D54 -1.93826 0.00920 0.00000 -0.00658 -0.00738 -1.94563 D55 1.40251 0.01362 0.00000 -0.11658 -0.11677 1.28574 D56 -0.75566 0.00942 0.00000 -0.02561 -0.02556 -0.78122 Item Value Threshold Converged? Maximum Force 0.120618 0.000450 NO RMS Force 0.024854 0.000300 NO Maximum Displacement 0.157505 0.001800 NO RMS Displacement 0.027652 0.001200 NO Predicted change in Energy= 4.918243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401276 0.372831 1.645093 2 6 0 -0.997620 0.241982 1.732945 3 6 0 -1.864961 1.337806 1.728956 4 6 0 -1.415956 2.667922 1.639540 5 6 0 -0.267059 2.372632 0.479557 6 6 0 0.452973 1.182622 0.302367 7 1 0 1.030829 -0.530100 1.718095 8 1 0 0.963963 1.305740 1.896702 9 1 0 -1.459468 -0.759756 1.728300 10 1 0 -2.946698 1.121347 1.735387 11 1 0 -2.147525 3.493209 1.630400 12 1 0 -0.382866 3.035702 1.810979 13 1 0 -0.043817 0.249656 -0.035236 14 1 0 1.551338 1.208288 0.196338 15 1 0 -1.358484 2.338427 0.367410 16 1 0 0.236685 3.346273 0.644574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407746 0.000000 3 C 2.464557 1.397543 0.000000 4 C 2.927423 2.463517 1.406702 0.000000 5 C 2.409221 2.577668 2.277094 1.659133 0.000000 6 C 1.568867 2.244009 2.726180 2.736246 1.402129 7 H 1.103155 2.170468 3.445982 4.027440 3.412380 8 H 1.118143 2.237455 2.834075 2.754213 2.159160 9 H 2.179918 1.103088 2.136396 3.429103 3.576738 10 H 3.431816 2.138270 1.103200 2.178130 3.212988 11 H 4.029064 3.450112 2.176079 1.102893 2.473112 12 H 2.780877 2.861623 2.255258 1.109924 1.491897 13 H 1.742637 2.009045 2.759168 3.245867 2.195877 14 H 2.029661 3.129233 3.746571 3.608075 2.177723 15 H 2.931346 2.527843 1.763964 1.315364 1.097705 16 H 3.141573 3.513500 3.102699 2.044833 1.108587 6 7 8 9 10 6 C 0.000000 7 H 2.296000 0.000000 8 H 1.678741 1.845719 0.000000 9 H 3.076287 2.500885 3.188675 0.000000 10 H 3.689859 4.306774 3.918328 2.398010 0.000000 11 H 3.723583 5.128025 3.812780 4.309375 2.505080 12 H 2.531490 3.836939 2.194098 3.946062 3.200579 13 H 1.109595 2.199330 2.421429 2.476497 3.510223 14 H 1.103770 2.368263 1.801595 3.909611 4.754846 15 H 2.149765 3.970089 2.966300 3.385403 2.423854 16 H 2.201198 4.099924 2.502105 4.572840 4.034117 11 12 13 14 15 11 H 0.000000 12 H 1.831923 0.000000 13 H 4.209580 3.359392 0.000000 14 H 4.578098 3.112500 1.875400 0.000000 15 H 1.884476 1.876677 2.500687 3.126267 0.000000 16 H 2.584163 1.356761 3.182744 2.549550 1.907128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347922 0.315474 0.495972 2 6 0 -0.440731 1.239990 -0.055410 3 6 0 0.934400 1.002449 -0.131011 4 6 0 1.532985 -0.180290 0.339771 5 6 0 0.367551 -1.199369 -0.256857 6 6 0 -0.992537 -0.903365 -0.425700 7 1 0 -2.411984 0.593375 0.582544 8 1 0 -1.062554 -0.502437 1.202958 9 1 0 -0.813501 2.166115 -0.524598 10 1 0 1.547684 1.764165 -0.641620 11 1 0 2.623125 -0.317636 0.244358 12 1 0 1.082319 -0.928702 1.024394 13 1 0 -1.335488 -0.164564 -1.179198 14 1 0 -1.763299 -1.595996 -0.045574 15 1 0 1.099446 -0.610807 -0.825083 16 1 0 0.711775 -2.052854 0.361235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6705285 4.4206591 2.8538363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.4044946748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003257 -0.000508 0.002757 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.346416589108 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0160 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042423343 0.019628142 0.015723627 2 6 -0.093847763 0.012475714 0.056810307 3 6 -0.015903871 -0.095583784 0.063483990 4 6 0.001062802 0.008590587 0.070681686 5 6 0.015411300 0.075012800 -0.079003083 6 6 0.034655572 -0.065668671 -0.014467822 7 1 -0.001331578 -0.003744572 0.000785187 8 1 0.008071885 -0.007800057 0.077566712 9 1 0.003495865 -0.000089309 0.001005386 10 1 0.000636452 0.003179930 0.001105290 11 1 -0.002151746 0.001714293 -0.006972476 12 1 -0.002016388 0.018023984 0.102369199 13 1 -0.002654834 0.008354231 -0.074543688 14 1 0.008186695 0.013482117 -0.031892682 15 1 -0.022472869 0.006906649 -0.137832925 16 1 0.026435135 0.005517945 -0.044818707 ------------------------------------------------------------------- Cartesian Forces: Max 0.137832925 RMS 0.044994967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129020002 RMS 0.026959550 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.00383 0.01278 0.02052 0.02080 0.02215 Eigenvalues --- 0.02479 0.02646 0.02996 0.03783 0.04023 Eigenvalues --- 0.04221 0.05364 0.05427 0.05754 0.07186 Eigenvalues --- 0.07887 0.08510 0.08781 0.09584 0.10467 Eigenvalues --- 0.10891 0.13887 0.15719 0.15935 0.15975 Eigenvalues --- 0.17879 0.19142 0.24488 0.28892 0.31206 Eigenvalues --- 0.32322 0.32457 0.32619 0.32629 0.33101 Eigenvalues --- 0.33141 0.33485 0.33485 0.36694 0.40063 Eigenvalues --- 0.43451 0.456561000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D55 R18 A34 D26 R9 1 0.32952 0.24865 -0.23858 -0.23790 -0.22649 D53 D22 D48 A35 D37 1 -0.21461 -0.18859 -0.18833 -0.18697 0.17756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08339 -0.00026 0.03277 -0.00383 2 R2 0.12874 -0.10082 -0.00621 0.01278 3 R3 0.00752 0.00350 0.00617 0.02052 4 R4 0.02271 0.00498 -0.00455 0.02080 5 R5 -0.06351 -0.01529 -0.01114 0.02215 6 R6 -0.00275 -0.00058 0.00446 0.02479 7 R7 0.08292 -0.00872 0.01271 0.02646 8 R8 -0.00263 -0.00072 -0.03937 0.02996 9 R9 0.09552 -0.22649 0.05180 0.03783 10 R10 0.00726 0.00059 -0.01292 0.04023 11 R11 0.01352 -0.03981 -0.04357 0.04221 12 R12 0.40000 0.15747 0.01584 0.05364 13 R13 0.09504 0.01010 0.00135 0.05427 14 R14 0.00836 -0.06194 0.03641 0.05754 15 R15 0.02110 -0.01045 0.06189 0.07186 16 R16 0.02505 0.00105 -0.00179 0.07887 17 R17 0.01922 0.00197 -0.02048 0.08510 18 R18 0.34493 0.24865 0.04334 0.08781 19 A1 0.09518 -0.01181 -0.01975 0.09584 20 A2 -0.04054 -0.00376 -0.01825 0.10467 21 A3 -0.01990 -0.02290 -0.00095 0.10891 22 A4 -0.02811 -0.00304 -0.03681 0.13887 23 A5 0.16156 0.02504 0.06222 0.15719 24 A6 -0.03421 0.02221 0.00074 0.15935 25 A7 -0.02921 0.00019 -0.01202 0.15975 26 A8 -0.00124 -0.00695 -0.10440 0.17879 27 A9 0.02730 0.01337 -0.02432 0.19142 28 A10 -0.02850 -0.00131 -0.00612 0.24488 29 A11 0.02857 0.01031 0.07495 0.28892 30 A12 -0.00203 -0.00629 0.10403 0.31206 31 A13 0.09741 -0.00048 0.11495 0.32322 32 A14 -0.02769 -0.00722 0.00798 0.32457 33 A15 0.02284 -0.04968 0.00321 0.32619 34 A16 0.13617 0.01992 0.00644 0.32629 35 A17 -0.07432 -0.05539 0.01674 0.33101 36 A18 0.12271 0.12421 0.00862 0.33141 37 A19 -0.03517 0.03597 -0.00241 0.33485 38 A20 -0.07624 -0.11289 -0.00039 0.33485 39 A21 0.08938 0.15665 -0.01945 0.36694 40 A22 -0.06463 0.03177 0.02255 0.40063 41 A23 0.15831 0.16012 0.10601 0.43451 42 A24 0.02140 0.04193 -0.06772 0.45656 43 A25 -0.04007 0.01689 0.000001000.00000 44 A26 -0.01980 -0.03499 0.000001000.00000 45 A27 0.05231 -0.00366 0.000001000.00000 46 A28 -0.04442 0.03250 0.000001000.00000 47 A29 0.17545 -0.00763 0.000001000.00000 48 A30 0.07307 0.02136 0.000001000.00000 49 A31 -0.01578 -0.01559 0.000001000.00000 50 A32 -0.03400 -0.01470 0.000001000.00000 51 A33 -0.01058 0.01616 0.000001000.00000 52 A34 -0.13866 -0.23858 0.000001000.00000 53 A35 -0.12795 -0.18697 0.000001000.00000 54 A36 0.04078 -0.05169 0.000001000.00000 55 D1 -0.00260 0.03486 0.000001000.00000 56 D2 -0.04665 0.13076 0.000001000.00000 57 D3 -0.01875 0.05053 0.000001000.00000 58 D4 -0.06280 0.14643 0.000001000.00000 59 D5 0.25693 0.05759 0.000001000.00000 60 D6 0.21288 0.15349 0.000001000.00000 61 D7 -0.00513 -0.06306 0.000001000.00000 62 D8 -0.03731 -0.04352 0.000001000.00000 63 D9 -0.02451 -0.05635 0.000001000.00000 64 D10 0.00029 -0.07872 0.000001000.00000 65 D11 -0.03189 -0.05918 0.000001000.00000 66 D12 -0.01909 -0.07202 0.000001000.00000 67 D13 0.03894 -0.04174 0.000001000.00000 68 D14 0.00676 -0.02221 0.000001000.00000 69 D15 0.01956 -0.03504 0.000001000.00000 70 D16 -0.00258 0.02200 0.000001000.00000 71 D17 -0.03695 0.06938 0.000001000.00000 72 D18 0.04138 -0.07019 0.000001000.00000 73 D19 0.00701 -0.02281 0.000001000.00000 74 D20 0.01213 -0.01023 0.000001000.00000 75 D21 -0.01928 -0.09274 0.000001000.00000 76 D22 -0.21943 -0.18859 0.000001000.00000 77 D23 -0.00881 0.02602 0.000001000.00000 78 D24 0.04639 -0.05954 0.000001000.00000 79 D25 0.01497 -0.14205 0.000001000.00000 80 D26 -0.18518 -0.23790 0.000001000.00000 81 D27 0.02545 -0.02329 0.000001000.00000 82 D28 -0.00375 -0.05487 0.000001000.00000 83 D29 0.08030 0.04708 0.000001000.00000 84 D30 0.05428 -0.07441 0.000001000.00000 85 D31 -0.00795 0.00168 0.000001000.00000 86 D32 0.07609 0.10363 0.000001000.00000 87 D33 0.05007 -0.01786 0.000001000.00000 88 D34 -0.07656 -0.15293 0.000001000.00000 89 D35 0.00748 -0.05098 0.000001000.00000 90 D36 -0.01854 -0.17247 0.000001000.00000 91 D37 0.14726 0.17756 0.000001000.00000 92 D38 -0.03939 0.08363 0.000001000.00000 93 D39 -0.09397 0.04392 0.000001000.00000 94 D40 -0.00317 0.04151 0.000001000.00000 95 D41 -0.00102 0.03794 0.000001000.00000 96 D42 0.03146 -0.01619 0.000001000.00000 97 D43 0.03764 0.07329 0.000001000.00000 98 D44 0.21881 0.07877 0.000001000.00000 99 D45 -0.00425 0.02994 0.000001000.00000 100 D46 -0.12618 -0.14498 0.000001000.00000 101 D47 0.05498 -0.13949 0.000001000.00000 102 D48 -0.16807 -0.18833 0.000001000.00000 103 D49 -0.02968 0.14040 0.000001000.00000 104 D50 0.15149 0.14589 0.000001000.00000 105 D51 -0.07157 0.09705 0.000001000.00000 106 D52 -0.02459 0.06528 0.000001000.00000 107 D53 -0.12231 -0.21461 0.000001000.00000 108 D54 0.06160 0.04092 0.000001000.00000 109 D55 0.16414 0.32952 0.000001000.00000 110 D56 0.07903 -0.05486 0.000001000.00000 RFO step: Lambda0=3.091511925D-02 Lambda=-1.93177954D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04003336 RMS(Int)= 0.00131053 Iteration 2 RMS(Cart)= 0.00115052 RMS(Int)= 0.00085939 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00085939 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66025 0.06980 0.00000 0.03967 0.03948 2.69974 R2 2.96473 0.12902 0.00000 0.12779 0.12825 3.09298 R3 2.08466 0.00236 0.00000 0.00042 0.00042 2.08509 R4 2.11298 0.01501 0.00000 0.00933 0.00933 2.12231 R5 2.64097 -0.04423 0.00000 -0.02260 -0.02354 2.61744 R6 2.08453 -0.00139 0.00000 -0.00078 -0.00078 2.08375 R7 2.65828 0.07068 0.00000 0.04373 0.04291 2.70119 R8 2.08475 -0.00124 0.00000 -0.00064 -0.00064 2.08410 R9 3.13531 0.07373 0.00000 0.15567 0.15534 3.29065 R10 2.08417 0.00277 0.00000 0.00166 0.00166 2.08582 R11 2.09745 0.02723 0.00000 0.03036 0.03092 2.12837 R12 2.48568 0.09940 0.00000 0.04267 0.04202 2.52769 R13 2.64964 0.06075 0.00000 0.03577 0.03675 2.68639 R14 2.07436 0.02761 0.00000 0.04044 0.04072 2.11508 R15 2.09493 0.00098 0.00000 0.00598 0.00619 2.10112 R16 2.09683 0.01684 0.00000 0.01180 0.01180 2.10863 R17 2.08582 0.01152 0.00000 0.00755 0.00755 2.09338 R18 2.56391 0.05987 0.00000 -0.03282 -0.03217 2.53174 A1 1.70533 0.02961 0.00000 0.03594 0.03594 1.74127 A2 2.07932 -0.01119 0.00000 -0.01226 -0.01306 2.06626 A3 2.16951 -0.00123 0.00000 0.00277 0.00124 2.17075 A4 2.04914 -0.01866 0.00000 -0.01586 -0.01534 2.03380 A5 1.31331 0.03782 0.00000 0.04632 0.04594 1.35926 A6 1.96149 -0.00766 0.00000 -0.01772 -0.01788 1.94361 A7 2.14558 -0.00416 0.00000 -0.00927 -0.00982 2.13576 A8 2.09463 -0.00076 0.00000 0.00388 0.00350 2.09813 A9 2.04003 0.00448 0.00000 0.00151 0.00109 2.04113 A10 2.14540 -0.00754 0.00000 -0.00890 -0.00980 2.13561 A11 2.04281 0.00690 0.00000 0.00341 0.00363 2.04643 A12 2.09310 0.00045 0.00000 0.00377 0.00402 2.09712 A13 1.66813 0.03427 0.00000 0.03445 0.03502 1.70315 A14 2.09019 -0.00890 0.00000 -0.00469 -0.00558 2.08461 A15 2.21504 0.00966 0.00000 0.02970 0.02929 2.24432 A16 1.40865 0.03997 0.00000 0.03399 0.03507 1.44372 A17 2.19779 -0.01886 0.00000 0.00306 0.00257 2.20036 A18 1.07291 0.00601 0.00000 -0.03668 -0.03765 1.03526 A19 1.95059 -0.00714 0.00000 -0.02492 -0.02353 1.92706 A20 1.78075 -0.01224 0.00000 0.03466 0.03405 1.81480 A21 1.76371 -0.00411 0.00000 -0.06259 -0.06337 1.70034 A22 2.20807 -0.01521 0.00000 -0.03538 -0.03516 2.17291 A23 0.91280 0.02043 0.00000 -0.03710 -0.03687 0.87593 A24 1.62510 -0.00083 0.00000 -0.01690 -0.01783 1.60727 A25 2.06148 -0.01140 0.00000 -0.02045 -0.02176 2.03972 A26 2.13042 0.00457 0.00000 0.01529 0.01449 2.14491 A27 2.08791 0.00664 0.00000 0.01418 0.01026 2.09817 A28 1.88914 -0.03902 0.00000 -0.04188 -0.04105 1.84810 A29 1.38131 0.05046 0.00000 0.06531 0.06495 1.44627 A30 1.69815 0.02936 0.00000 0.01914 0.01879 1.71694 A31 2.12016 -0.00883 0.00000 -0.00318 -0.00196 2.11821 A32 2.09834 -0.00417 0.00000 -0.00335 -0.00405 2.09429 A33 2.02178 0.00160 0.00000 -0.00539 -0.00677 2.01502 A34 1.94775 -0.00925 0.00000 0.08512 0.08545 2.03320 A35 1.50759 -0.01085 0.00000 0.06025 0.05999 1.56758 A36 1.28641 0.01720 0.00000 0.03784 0.03614 1.32255 D1 -0.98527 -0.01267 0.00000 -0.02669 -0.02596 -1.01123 D2 2.07139 -0.01884 0.00000 -0.08253 -0.08227 1.98912 D3 3.07452 -0.00574 0.00000 -0.02783 -0.02714 3.04738 D4 -0.15200 -0.01190 0.00000 -0.08368 -0.08345 -0.23545 D5 0.36501 0.05294 0.00000 0.05339 0.05371 0.41872 D6 -2.86151 0.04677 0.00000 -0.00246 -0.00260 -2.86411 D7 1.03403 0.00219 0.00000 0.03286 0.03420 1.06822 D8 -1.05643 -0.00340 0.00000 0.01722 0.01897 -1.03746 D9 -3.06383 -0.00319 0.00000 0.02224 0.02285 -3.04098 D10 -3.00498 -0.00014 0.00000 0.03570 0.03612 -2.96886 D11 1.18774 -0.00573 0.00000 0.02006 0.02090 1.20864 D12 -0.81966 -0.00552 0.00000 0.02509 0.02477 -0.79489 D13 -1.12209 0.01062 0.00000 0.03868 0.03834 -1.08374 D14 3.07064 0.00503 0.00000 0.02304 0.02312 3.09376 D15 1.06324 0.00524 0.00000 0.02807 0.02699 1.09023 D16 -0.00233 0.00271 0.00000 -0.00703 -0.00707 -0.00941 D17 3.07332 -0.00055 0.00000 -0.03702 -0.03739 3.03592 D18 -3.06148 0.00892 0.00000 0.04706 0.04737 -3.01411 D19 0.01417 0.00566 0.00000 0.01706 0.01705 0.03122 D20 0.73431 0.00811 0.00000 0.01157 0.01075 0.74506 D21 3.13061 0.00777 0.00000 0.04490 0.04426 -3.10832 D22 -0.28167 -0.02452 0.00000 0.04126 0.04116 -0.24051 D23 1.40951 -0.00093 0.00000 -0.01430 -0.01452 1.39499 D24 -2.33951 0.01124 0.00000 0.04242 0.04196 -2.29755 D25 0.05678 0.01090 0.00000 0.07575 0.07547 0.13225 D26 2.92769 -0.02139 0.00000 0.07212 0.07237 3.00006 D27 -1.66431 0.00220 0.00000 0.01655 0.01669 -1.64762 D28 -0.53440 0.00949 0.00000 0.02741 0.02720 -0.50719 D29 1.20605 0.01609 0.00000 -0.00106 -0.00094 1.20511 D30 -2.88301 0.01587 0.00000 0.05171 0.05112 -2.83190 D31 -2.86199 0.00080 0.00000 -0.00565 -0.00610 -2.86810 D32 -1.12155 0.00741 0.00000 -0.03412 -0.03425 -1.15580 D33 1.07257 0.00719 0.00000 0.01865 0.01781 1.09038 D34 1.72280 -0.00235 0.00000 0.05277 0.05193 1.77473 D35 -2.81994 0.00426 0.00000 0.02430 0.02379 -2.79615 D36 -0.62581 0.00404 0.00000 0.07708 0.07584 -0.54997 D37 1.83728 0.02931 0.00000 -0.04032 -0.04174 1.79554 D38 -1.55693 -0.00130 0.00000 -0.04182 -0.04309 -1.60002 D39 0.32551 -0.01946 0.00000 -0.04126 -0.04119 0.28432 D40 -1.91261 -0.01051 0.00000 -0.02622 -0.02567 -1.93828 D41 2.29983 -0.00838 0.00000 -0.02420 -0.02502 2.27480 D42 0.28692 0.00450 0.00000 0.01203 0.01113 0.29806 D43 -0.35567 0.00440 0.00000 -0.02521 -0.02418 -0.37986 D44 1.18435 0.03937 0.00000 0.02780 0.02884 1.21320 D45 -2.28060 -0.00207 0.00000 -0.01686 -0.01603 -2.29663 D46 -1.44042 -0.01181 0.00000 0.04051 0.03985 -1.40058 D47 0.09960 0.02315 0.00000 0.09352 0.09287 0.19248 D48 2.91783 -0.01829 0.00000 0.04886 0.04800 2.96584 D49 1.78965 -0.00980 0.00000 -0.07841 -0.07835 1.71130 D50 -2.95351 0.02516 0.00000 -0.02539 -0.02533 -2.97883 D51 -0.13528 -0.01628 0.00000 -0.07006 -0.07020 -0.20548 D52 2.02604 -0.00826 0.00000 -0.04115 -0.03905 1.98699 D53 -1.20181 -0.01030 0.00000 0.07489 0.07609 -1.12573 D54 -1.94563 0.01006 0.00000 0.00086 0.00187 -1.94376 D55 1.28574 0.01299 0.00000 -0.11810 -0.11859 1.16715 D56 -0.78122 0.01071 0.00000 0.04023 0.04299 -0.73823 Item Value Threshold Converged? Maximum Force 0.129020 0.000450 NO RMS Force 0.026960 0.000300 NO Maximum Displacement 0.194703 0.001800 NO RMS Displacement 0.040078 0.001200 NO Predicted change in Energy=-5.526810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390312 0.385161 1.672023 2 6 0 -1.026238 0.231033 1.775171 3 6 0 -1.892637 1.311613 1.762208 4 6 0 -1.431814 2.660525 1.655986 5 6 0 -0.227061 2.395684 0.426886 6 6 0 0.480137 1.176422 0.242081 7 1 0 1.024755 -0.511091 1.780014 8 1 0 0.948808 1.318014 1.953394 9 1 0 -1.479492 -0.773387 1.735294 10 1 0 -2.973299 1.092242 1.743637 11 1 0 -2.162756 3.487172 1.682135 12 1 0 -0.385315 3.057375 1.781972 13 1 0 -0.031091 0.260412 -0.138268 14 1 0 1.582411 1.186716 0.132373 15 1 0 -1.343213 2.348436 0.358327 16 1 0 0.279104 3.358253 0.658176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428639 0.000000 3 C 2.465422 1.385088 0.000000 4 C 2.915078 2.465994 1.429406 0.000000 5 C 2.444120 2.672503 2.394251 1.741338 0.000000 6 C 1.636733 2.348039 2.821191 2.803077 1.421577 7 H 1.103380 2.181134 3.440021 4.013634 3.441997 8 H 1.123077 2.261437 2.847877 2.749208 2.207775 9 H 2.200546 1.102674 2.125710 3.435159 3.650141 10 H 3.437874 2.129254 1.102860 2.200766 3.312797 11 H 4.017554 3.450039 2.193726 1.103769 2.552237 12 H 2.784676 2.898109 2.306533 1.126287 1.516291 13 H 1.862873 2.156949 2.860452 3.307856 2.217474 14 H 2.105733 3.227563 3.840302 3.684977 2.196026 15 H 2.930078 2.567356 1.829686 1.337598 1.119253 16 H 3.143173 3.568067 3.181836 2.099926 1.111862 6 7 8 9 10 6 C 0.000000 7 H 2.347243 0.000000 8 H 1.779970 1.838873 0.000000 9 H 3.141908 2.518342 3.212190 0.000000 10 H 3.766693 4.307718 3.934196 2.390001 0.000000 11 H 3.794497 5.114286 3.802718 4.315327 2.529121 12 H 2.580360 3.836959 2.198783 3.984237 3.249751 13 H 1.115838 2.321601 2.540428 2.583958 3.590278 14 H 1.107768 2.430690 1.932566 3.973236 4.833176 15 H 2.170653 3.975596 2.976469 3.414732 2.480785 16 H 2.230233 4.097114 2.507723 4.617716 4.109886 11 12 13 14 15 11 H 0.000000 12 H 1.831390 0.000000 13 H 4.274324 3.411129 0.000000 14 H 4.660487 3.176867 1.880073 0.000000 15 H 1.928948 1.856590 2.515575 3.155934 0.000000 16 H 2.650999 1.339738 3.213591 2.586629 1.934309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291023 0.447791 0.520642 2 6 0 -0.313715 1.311544 -0.062291 3 6 0 1.023626 0.962909 -0.154162 4 6 0 1.525325 -0.281882 0.337769 5 6 0 0.237848 -1.296719 -0.249396 6 6 0 -1.104595 -0.867590 -0.435346 7 1 0 -2.320135 0.826683 0.642359 8 1 0 -1.060189 -0.356964 1.269231 9 1 0 -0.626167 2.234368 -0.578682 10 1 0 1.686693 1.646595 -0.710234 11 1 0 2.605681 -0.496990 0.268010 12 1 0 1.020593 -1.022430 1.019939 13 1 0 -1.377490 -0.147150 -1.242555 14 1 0 -1.940580 -1.475903 -0.037558 15 1 0 1.028880 -0.743070 -0.815494 16 1 0 0.517921 -2.121454 0.441696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2747541 4.3550451 2.7548617 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.7459324105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 0.009364 -0.004901 0.042718 Ang= 5.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.298817119539 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024455444 0.030086644 -0.010864837 2 6 -0.049063291 0.016170602 0.032923051 3 6 0.002222813 -0.049226507 0.045895466 4 6 -0.004644702 -0.011554938 0.059535540 5 6 0.011650450 0.039617300 -0.064934540 6 6 0.010942100 -0.060275748 0.024134756 7 1 -0.002629628 -0.002509000 -0.001987156 8 1 -0.000904045 -0.011286021 0.060079454 9 1 0.005324345 -0.000533653 0.002638660 10 1 0.000813222 0.005399901 0.002267948 11 1 -0.001194273 -0.001013357 -0.008570290 12 1 -0.010614964 0.007954178 0.092924023 13 1 0.000879001 0.014625519 -0.053012129 14 1 0.001407103 0.011142231 -0.022727679 15 1 -0.011760043 0.010000300 -0.115418181 16 1 0.023116468 0.001402550 -0.042884086 ------------------------------------------------------------------- Cartesian Forces: Max 0.115418181 RMS 0.034211382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079490531 RMS 0.017860552 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.02590 0.01238 0.02060 0.02082 0.02230 Eigenvalues --- 0.02405 0.02612 0.02959 0.03712 0.04199 Eigenvalues --- 0.04503 0.05372 0.05574 0.05864 0.07456 Eigenvalues --- 0.08047 0.08670 0.08878 0.09433 0.10383 Eigenvalues --- 0.10891 0.14193 0.15474 0.15874 0.15965 Eigenvalues --- 0.18734 0.19316 0.24639 0.29486 0.31701 Eigenvalues --- 0.32449 0.32616 0.32627 0.33030 0.33135 Eigenvalues --- 0.33483 0.33485 0.35153 0.37144 0.40086 Eigenvalues --- 0.45364 0.523361000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D55 D37 R9 D26 A34 1 0.33594 0.24814 -0.24185 -0.24077 -0.22163 D53 D36 A35 D22 D50 1 -0.20569 -0.18594 -0.18393 -0.18350 0.18263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.09839 0.05252 0.04454 -0.02590 2 R2 0.18236 -0.01465 -0.01830 0.01238 3 R3 0.00748 0.00827 0.00487 0.02060 4 R4 0.02590 0.02421 -0.00403 0.02082 5 R5 -0.07274 -0.00945 -0.00221 0.02230 6 R6 -0.00301 0.00226 0.00151 0.02405 7 R7 0.09820 0.05515 0.00270 0.02612 8 R8 -0.00284 0.00283 -0.04285 0.02959 9 R9 0.16965 -0.24185 0.02090 0.03712 10 R10 0.00783 0.00804 0.00289 0.04199 11 R11 0.02368 -0.02117 0.03590 0.04503 12 R12 0.40856 0.11319 0.02479 0.05372 13 R13 0.10958 0.05301 -0.00067 0.05574 14 R14 0.02242 -0.04646 0.02339 0.05864 15 R15 0.02434 -0.00006 0.04714 0.07456 16 R16 0.02938 0.02283 -0.00612 0.08047 17 R17 0.02191 0.01727 0.03500 0.08670 18 R18 0.31555 0.16439 0.00030 0.08878 19 A1 0.10806 0.03145 -0.01414 0.09433 20 A2 -0.04845 -0.01939 0.01244 0.10383 21 A3 -0.03101 -0.00571 0.00818 0.10891 22 A4 -0.03323 0.00519 0.03799 0.14193 23 A5 0.17743 0.01100 0.05717 0.15474 24 A6 -0.04333 0.00187 -0.00692 0.15874 25 A7 -0.03251 -0.01331 -0.01691 0.15965 26 A8 -0.00106 0.01515 -0.04482 0.18734 27 A9 0.02539 0.00697 -0.02439 0.19316 28 A10 -0.03276 -0.00881 -0.00866 0.24639 29 A11 0.02902 -0.00474 0.02715 0.29486 30 A12 -0.00021 0.01824 0.02733 0.31701 31 A13 0.10888 0.03442 -0.01151 0.32449 32 A14 -0.03023 -0.01326 -0.00577 0.32616 33 A15 0.03982 -0.03590 -0.00270 0.32627 34 A16 0.14485 0.03327 -0.01973 0.33030 35 A17 -0.06694 -0.05255 -0.00305 0.33135 36 A18 0.09569 0.09466 -0.00550 0.33483 37 A19 -0.04764 0.02458 -0.00011 0.33485 38 A20 -0.05899 -0.10091 0.07051 0.35153 39 A21 0.05658 0.14507 -0.00755 0.37144 40 A22 -0.07507 0.04998 0.01234 0.40086 41 A23 0.13168 0.14119 -0.01144 0.45364 42 A24 0.01143 0.03604 0.09464 0.52336 43 A25 -0.04569 0.01456 0.000001000.00000 44 A26 -0.01660 -0.00832 0.000001000.00000 45 A27 0.06329 0.00139 0.000001000.00000 46 A28 -0.05827 -0.00511 0.000001000.00000 47 A29 0.19720 0.01286 0.000001000.00000 48 A30 0.07779 0.05036 0.000001000.00000 49 A31 -0.01400 -0.01040 0.000001000.00000 50 A32 -0.03621 -0.00577 0.000001000.00000 51 A33 -0.02246 -0.00434 0.000001000.00000 52 A34 -0.09774 -0.22163 0.000001000.00000 53 A35 -0.09706 -0.18393 0.000001000.00000 54 A36 0.05605 -0.05891 0.000001000.00000 55 D1 -0.01256 0.06172 0.000001000.00000 56 D2 -0.08082 0.13809 0.000001000.00000 57 D3 -0.02660 0.04164 0.000001000.00000 58 D4 -0.09487 0.11801 0.000001000.00000 59 D5 0.27249 0.09559 0.000001000.00000 60 D6 0.20422 0.17197 0.000001000.00000 61 D7 0.01417 -0.07437 0.000001000.00000 62 D8 -0.02054 -0.06674 0.000001000.00000 63 D9 -0.01292 -0.06016 0.000001000.00000 64 D10 0.01563 -0.07148 0.000001000.00000 65 D11 -0.01908 -0.06384 0.000001000.00000 66 D12 -0.01146 -0.05726 0.000001000.00000 67 D13 0.04998 -0.06471 0.000001000.00000 68 D14 0.01528 -0.05707 0.000001000.00000 69 D15 0.02290 -0.05049 0.000001000.00000 70 D16 -0.00640 0.00359 0.000001000.00000 71 D17 -0.05321 0.06053 0.000001000.00000 72 D18 0.06160 -0.07114 0.000001000.00000 73 D19 0.01479 -0.01420 0.000001000.00000 74 D20 0.01242 -0.01430 0.000001000.00000 75 D21 0.00141 -0.06595 0.000001000.00000 76 D22 -0.19493 -0.18350 0.000001000.00000 77 D23 -0.01082 0.03149 0.000001000.00000 78 D24 0.05907 -0.07156 0.000001000.00000 79 D25 0.04805 -0.12322 0.000001000.00000 80 D26 -0.14829 -0.24077 0.000001000.00000 81 D27 0.03582 -0.02578 0.000001000.00000 82 D28 0.00963 -0.02941 0.000001000.00000 83 D29 0.07624 0.03538 0.000001000.00000 84 D30 0.07388 -0.08774 0.000001000.00000 85 D31 -0.00912 -0.00060 0.000001000.00000 86 D32 0.05748 0.06419 0.000001000.00000 87 D33 0.05513 -0.05893 0.000001000.00000 88 D34 -0.04706 -0.12761 0.000001000.00000 89 D35 0.01954 -0.06283 0.000001000.00000 90 D36 0.01719 -0.18594 0.000001000.00000 91 D37 0.12391 0.24814 0.000001000.00000 92 D38 -0.05739 0.13517 0.000001000.00000 93 D39 -0.10989 0.09362 0.000001000.00000 94 D40 -0.00990 0.01224 0.000001000.00000 95 D41 -0.01030 0.01781 0.000001000.00000 96 D42 0.03639 -0.03057 0.000001000.00000 97 D43 0.02480 0.06608 0.000001000.00000 98 D44 0.22305 0.07537 0.000001000.00000 99 D45 -0.01319 0.00911 0.000001000.00000 100 D46 -0.10098 -0.12282 0.000001000.00000 101 D47 0.09727 -0.11353 0.000001000.00000 102 D48 -0.13897 -0.17979 0.000001000.00000 103 D49 -0.06101 0.17333 0.000001000.00000 104 D50 0.13724 0.18263 0.000001000.00000 105 D51 -0.09900 0.11636 0.000001000.00000 106 D52 -0.04289 0.08189 0.000001000.00000 107 D53 -0.08035 -0.20569 0.000001000.00000 108 D54 0.06174 0.03000 0.000001000.00000 109 D55 0.10116 0.33594 0.000001000.00000 110 D56 0.09797 -0.11299 0.000001000.00000 RFO step: Lambda0=3.343981477D-02 Lambda=-1.12574076D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03716785 RMS(Int)= 0.00163054 Iteration 2 RMS(Cart)= 0.00127123 RMS(Int)= 0.00108724 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00108724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69974 0.02906 0.00000 -0.01509 -0.01490 2.68484 R2 3.09298 0.06684 0.00000 0.04524 0.04558 3.13856 R3 2.08509 0.00033 0.00000 -0.00440 -0.00440 2.08069 R4 2.12231 0.00523 0.00000 -0.00963 -0.00963 2.11268 R5 2.61744 -0.03272 0.00000 -0.02852 -0.02894 2.58850 R6 2.08375 -0.00180 0.00000 -0.00373 -0.00373 2.08002 R7 2.70119 0.02408 0.00000 -0.02147 -0.02211 2.67908 R8 2.08410 -0.00191 0.00000 -0.00432 -0.00432 2.07978 R9 3.29065 0.05361 0.00000 0.18754 0.18683 3.47748 R10 2.08582 -0.00017 0.00000 -0.00589 -0.00589 2.07993 R11 2.12837 0.01344 0.00000 0.00983 0.00936 2.13774 R12 2.52769 0.07949 0.00000 0.10170 0.10190 2.62959 R13 2.68639 0.02651 0.00000 -0.00855 -0.00805 2.67834 R14 2.11508 0.01451 0.00000 0.02376 0.02352 2.13860 R15 2.10112 -0.00148 0.00000 -0.00314 -0.00266 2.09846 R16 2.10863 0.00566 0.00000 -0.00976 -0.00976 2.09887 R17 2.09338 0.00375 0.00000 -0.00765 -0.00765 2.08573 R18 2.53174 0.05339 0.00000 0.04785 0.04876 2.58050 A1 1.74127 0.01719 0.00000 0.00309 0.00340 1.74467 A2 2.06626 -0.00669 0.00000 -0.00167 -0.00257 2.06368 A3 2.17075 -0.00634 0.00000 -0.02331 -0.02485 2.14590 A4 2.03380 -0.01335 0.00000 -0.02328 -0.02297 2.01083 A5 1.35926 0.03275 0.00000 0.08274 0.08321 1.44247 A6 1.94361 -0.00486 0.00000 -0.00536 -0.00532 1.93829 A7 2.13576 -0.00055 0.00000 0.00013 -0.00049 2.13527 A8 2.09813 -0.00420 0.00000 -0.01641 -0.01669 2.08144 A9 2.04113 0.00421 0.00000 0.00981 0.00936 2.05048 A10 2.13561 -0.00501 0.00000 -0.00323 -0.00457 2.13103 A11 2.04643 0.00754 0.00000 0.01858 0.01868 2.06512 A12 2.09712 -0.00286 0.00000 -0.01926 -0.01902 2.07810 A13 1.70315 0.02012 0.00000 0.00796 0.00892 1.71208 A14 2.08461 -0.00433 0.00000 0.00306 0.00257 2.08718 A15 2.24432 0.00466 0.00000 0.02038 0.01969 2.26402 A16 1.44372 0.02630 0.00000 0.02752 0.02797 1.47169 A17 2.20036 -0.01340 0.00000 0.00116 0.00134 2.20170 A18 1.03526 0.00739 0.00000 -0.00984 -0.01211 1.02315 A19 1.92706 -0.00485 0.00000 -0.02245 -0.02110 1.90596 A20 1.81480 -0.00940 0.00000 0.02700 0.02624 1.84104 A21 1.70034 -0.00078 0.00000 -0.05276 -0.05361 1.64674 A22 2.17291 -0.01349 0.00000 -0.06032 -0.06029 2.11262 A23 0.87593 0.01814 0.00000 -0.01988 -0.02015 0.85578 A24 1.60727 -0.00018 0.00000 -0.01250 -0.01504 1.59223 A25 2.03972 -0.00851 0.00000 -0.01962 -0.02130 2.01842 A26 2.14491 0.00188 0.00000 -0.00876 -0.01169 2.13322 A27 2.09817 0.00668 0.00000 0.02466 0.02000 2.11817 A28 1.84810 -0.02020 0.00000 -0.00574 -0.00544 1.84266 A29 1.44627 0.03578 0.00000 0.06707 0.06694 1.51320 A30 1.71694 0.01704 0.00000 -0.00326 -0.00327 1.71367 A31 2.11821 -0.00648 0.00000 -0.01147 -0.01191 2.10630 A32 2.09429 -0.00501 0.00000 -0.01559 -0.01626 2.07803 A33 2.01502 0.00096 0.00000 0.00835 0.00766 2.02268 A34 2.03320 -0.01113 0.00000 0.07040 0.06789 2.10109 A35 1.56758 -0.01021 0.00000 0.05811 0.05699 1.62457 A36 1.32255 0.01227 0.00000 0.05174 0.04923 1.37179 D1 -1.01123 -0.01004 0.00000 -0.05163 -0.05107 -1.06231 D2 1.98912 -0.01438 0.00000 -0.10661 -0.10597 1.88315 D3 3.04738 -0.00243 0.00000 -0.02283 -0.02251 3.02487 D4 -0.23545 -0.00677 0.00000 -0.07781 -0.07740 -0.31286 D5 0.41872 0.04069 0.00000 0.04908 0.04877 0.46749 D6 -2.86411 0.03635 0.00000 -0.00589 -0.00612 -2.87023 D7 1.06822 0.00220 0.00000 0.04854 0.04961 1.11783 D8 -1.03746 0.00022 0.00000 0.04339 0.04403 -0.99343 D9 -3.04098 -0.00329 0.00000 0.02771 0.02829 -3.01270 D10 -2.96886 -0.00127 0.00000 0.03437 0.03504 -2.93382 D11 1.20864 -0.00325 0.00000 0.02922 0.02947 1.23811 D12 -0.79489 -0.00676 0.00000 0.01353 0.01372 -0.78117 D13 -1.08374 0.00905 0.00000 0.06750 0.06726 -1.01648 D14 3.09376 0.00707 0.00000 0.06235 0.06168 -3.12774 D15 1.09023 0.00355 0.00000 0.04667 0.04594 1.13617 D16 -0.00941 0.00248 0.00000 0.00683 0.00696 -0.00244 D17 3.03592 -0.00163 0.00000 -0.04074 -0.04149 2.99443 D18 -3.01411 0.00731 0.00000 0.06209 0.06291 -2.95120 D19 0.03122 0.00321 0.00000 0.01452 0.01446 0.04568 D20 0.74506 0.00419 0.00000 0.01544 0.01416 0.75922 D21 -3.10832 0.00175 0.00000 0.02784 0.02759 -3.08073 D22 -0.24051 -0.02142 0.00000 0.02914 0.03006 -0.21045 D23 1.39499 -0.00196 0.00000 -0.01826 -0.01813 1.37686 D24 -2.29755 0.00786 0.00000 0.06229 0.06093 -2.23662 D25 0.13225 0.00542 0.00000 0.07469 0.07437 0.20662 D26 3.00006 -0.01774 0.00000 0.07599 0.07684 3.07690 D27 -1.64762 0.00171 0.00000 0.02859 0.02864 -1.61898 D28 -0.50719 0.00402 0.00000 0.00689 0.00744 -0.49975 D29 1.20511 0.01239 0.00000 0.01241 0.01289 1.21799 D30 -2.83190 0.01094 0.00000 0.07331 0.07279 -2.75911 D31 -2.86810 -0.00044 0.00000 -0.00822 -0.00841 -2.87651 D32 -1.15580 0.00793 0.00000 -0.00270 -0.00297 -1.15877 D33 1.09038 0.00649 0.00000 0.05819 0.05693 1.14732 D34 1.77473 -0.00627 0.00000 0.02953 0.02954 1.80427 D35 -2.79615 0.00210 0.00000 0.03505 0.03498 -2.76117 D36 -0.54997 0.00066 0.00000 0.09595 0.09489 -0.45508 D37 1.79554 0.01860 0.00000 -0.09317 -0.09419 1.70134 D38 -1.60002 -0.00298 0.00000 -0.08935 -0.08959 -1.68961 D39 0.28432 -0.01489 0.00000 -0.08837 -0.08794 0.19639 D40 -1.93828 -0.00337 0.00000 0.00046 0.00113 -1.93715 D41 2.27480 -0.00462 0.00000 -0.00832 -0.00858 2.26622 D42 0.29806 0.00311 0.00000 0.02602 0.02548 0.32354 D43 -0.37986 0.00370 0.00000 -0.02286 -0.02270 -0.40256 D44 1.21320 0.03256 0.00000 0.05124 0.05111 1.26430 D45 -2.29663 -0.00078 0.00000 -0.00668 -0.00671 -2.30334 D46 -1.40058 -0.01199 0.00000 0.02165 0.02144 -1.37913 D47 0.19248 0.01687 0.00000 0.09575 0.09525 0.28773 D48 2.96584 -0.01647 0.00000 0.03783 0.03744 3.00327 D49 1.71130 -0.00978 0.00000 -0.12259 -0.12174 1.58956 D50 -2.97883 0.01908 0.00000 -0.04848 -0.04793 -3.02676 D51 -0.20548 -0.01427 0.00000 -0.10640 -0.10574 -0.31122 D52 1.98699 -0.00853 0.00000 -0.06952 -0.06851 1.91848 D53 -1.12573 -0.01060 0.00000 0.07120 0.07389 -1.05184 D54 -1.94376 0.01123 0.00000 0.02021 0.02278 -1.92098 D55 1.16715 0.01326 0.00000 -0.12944 -0.12918 1.03797 D56 -0.73823 0.00923 0.00000 0.09264 0.09738 -0.64085 Item Value Threshold Converged? Maximum Force 0.079491 0.000450 NO RMS Force 0.017861 0.000300 NO Maximum Displacement 0.141483 0.001800 NO RMS Displacement 0.037173 0.001200 NO Predicted change in Energy=-3.498823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382833 0.415960 1.693066 2 6 0 -1.023704 0.243861 1.795918 3 6 0 -1.893708 1.301854 1.791051 4 6 0 -1.447732 2.643457 1.685691 5 6 0 -0.194613 2.396675 0.360875 6 6 0 0.473979 1.156219 0.209106 7 1 0 1.026354 -0.468948 1.816087 8 1 0 0.908006 1.344247 2.028264 9 1 0 -1.450917 -0.765574 1.695583 10 1 0 -2.972221 1.090725 1.731961 11 1 0 -2.177882 3.465004 1.743843 12 1 0 -0.402818 3.067164 1.776975 13 1 0 -0.060378 0.270008 -0.194241 14 1 0 1.571983 1.149143 0.097128 15 1 0 -1.324981 2.350763 0.330851 16 1 0 0.338408 3.324022 0.659251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420754 0.000000 3 C 2.444800 1.369774 0.000000 4 C 2.883187 2.439265 1.417707 0.000000 5 C 2.455893 2.716864 2.476077 1.840203 0.000000 6 C 1.660852 2.365042 2.851263 2.843441 1.417315 7 H 1.101051 2.170539 3.415132 3.978086 3.438051 8 H 1.117981 2.235249 2.812057 2.711975 2.259106 9 H 2.181437 1.100698 2.116468 3.409047 3.655074 10 H 3.422456 2.125556 1.100571 2.176507 3.361620 11 H 3.982023 3.422076 2.182247 1.100654 2.643346 12 H 2.766437 2.890830 2.310686 1.131241 1.580583 13 H 1.944137 2.211202 2.892609 3.330489 2.202019 14 H 2.121003 3.231565 3.860532 3.724942 2.178706 15 H 2.918171 2.583839 1.885694 1.391521 1.131698 16 H 3.086677 3.554540 3.217527 2.169573 1.110456 6 7 8 9 10 6 C 0.000000 7 H 2.351313 0.000000 8 H 1.879646 1.829399 0.000000 9 H 3.099698 2.497875 3.182223 0.000000 10 H 3.768245 4.292814 3.899773 2.400319 0.000000 11 H 3.836440 5.074280 3.755158 4.292854 2.503661 12 H 2.622727 3.814203 2.179415 3.974294 3.241939 13 H 1.110674 2.401763 2.651657 2.564657 3.586455 14 H 1.103722 2.422963 2.051394 3.919072 4.829688 15 H 2.162872 3.960488 2.980019 3.404395 2.502839 16 H 2.218193 4.024694 2.473489 4.582627 4.135044 11 12 13 14 15 11 H 0.000000 12 H 1.819402 0.000000 13 H 4.295112 3.439046 0.000000 14 H 4.704930 3.224985 1.876800 0.000000 15 H 1.991362 1.858733 2.490880 3.144983 0.000000 16 H 2.743707 1.365540 3.196010 2.562770 1.954979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208226 0.568246 0.545507 2 6 0 -0.182455 1.332099 -0.073253 3 6 0 1.107645 0.882496 -0.172153 4 6 0 1.507726 -0.377389 0.340212 5 6 0 0.074916 -1.366376 -0.255865 6 6 0 -1.199364 -0.772301 -0.434944 7 1 0 -2.193601 1.038266 0.688450 8 1 0 -1.005585 -0.189983 1.341689 9 1 0 -0.453701 2.228573 -0.651437 10 1 0 1.816296 1.459939 -0.785039 11 1 0 2.566700 -0.673137 0.289762 12 1 0 0.955506 -1.087037 1.026623 13 1 0 -1.386472 -0.076271 -1.280005 14 1 0 -2.089100 -1.276514 -0.019803 15 1 0 0.926241 -0.879028 -0.820203 16 1 0 0.262267 -2.145453 0.512932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1533892 4.3205367 2.7402354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2651038923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998881 0.008457 -0.005997 0.046134 Ang= 5.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.263839261070 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0122 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027991369 0.030668411 -0.017155808 2 6 -0.038282507 -0.001731316 0.025700273 3 6 -0.002932752 -0.027672198 0.034963902 4 6 -0.003434111 -0.000116495 0.049466702 5 6 0.005435055 0.028148282 -0.054198070 6 6 0.009857539 -0.052855274 0.033236875 7 1 -0.001037588 -0.004209551 -0.002483580 8 1 -0.001536490 -0.009098591 0.047100502 9 1 0.003241381 -0.002703093 0.004522873 10 1 -0.001557753 0.003293351 0.003844866 11 1 -0.002757424 -0.000311331 -0.009600577 12 1 -0.014758216 0.001287692 0.080733749 13 1 0.001418371 0.010825585 -0.043553951 14 1 0.003849167 0.008403356 -0.019808937 15 1 -0.003856871 0.015169804 -0.094106636 16 1 0.018360829 0.000901368 -0.038662183 ------------------------------------------------------------------- Cartesian Forces: Max 0.094106636 RMS 0.028510877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065598087 RMS 0.014331980 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.01237 0.01324 0.02081 0.02122 0.02218 Eigenvalues --- 0.02345 0.02625 0.03179 0.03576 0.04376 Eigenvalues --- 0.04605 0.05514 0.05687 0.06007 0.07627 Eigenvalues --- 0.08205 0.08646 0.09055 0.09339 0.10195 Eigenvalues --- 0.10764 0.13843 0.14981 0.15795 0.15883 Eigenvalues --- 0.18629 0.19100 0.25172 0.29952 0.32007 Eigenvalues --- 0.32456 0.32625 0.32628 0.33052 0.33142 Eigenvalues --- 0.33485 0.33500 0.35020 0.37222 0.40028 Eigenvalues --- 0.45597 0.513601000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: D55 R9 D37 D26 D53 1 0.34034 -0.30632 0.24687 -0.24358 -0.23392 A34 D22 A35 D48 A21 1 -0.23363 -0.21633 -0.21130 -0.20682 0.18377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08031 0.00670 0.03703 -0.01237 2 R2 0.17111 -0.04513 -0.00915 0.01324 3 R3 0.00520 -0.00005 -0.00293 0.02081 4 R4 0.01844 0.01458 -0.00299 0.02122 5 R5 -0.07652 -0.03864 -0.00210 0.02218 6 R6 -0.00421 -0.00502 0.00250 0.02345 7 R7 0.07577 0.03467 -0.00028 0.02625 8 R8 -0.00431 -0.00430 -0.04355 0.03179 9 R9 0.22185 -0.30632 0.01812 0.03576 10 R10 0.00489 0.00348 0.00407 0.04376 11 R11 0.01902 -0.01714 0.03658 0.04605 12 R12 0.41900 0.08461 0.01500 0.05514 13 R13 0.09500 0.02087 0.01012 0.05687 14 R14 0.02313 -0.04864 0.02430 0.06007 15 R15 0.02015 0.00409 0.04501 0.07627 16 R16 0.02153 0.01152 0.01190 0.08205 17 R17 0.01618 0.00441 0.03280 0.08646 18 R18 0.31594 0.15289 -0.00542 0.09055 19 A1 0.09679 0.00224 -0.02036 0.09339 20 A2 -0.04714 -0.02383 0.01256 0.10195 21 A3 -0.05080 -0.01002 0.00682 0.10764 22 A4 -0.03812 0.01707 0.05147 0.13843 23 A5 0.19721 0.04578 0.02808 0.14981 24 A6 -0.04250 0.00118 -0.00557 0.15795 25 A7 -0.02850 -0.00929 0.00589 0.15883 26 A8 -0.01007 0.00745 0.03304 0.18629 27 A9 0.02529 0.00950 -0.00068 0.19100 28 A10 -0.03144 -0.00887 -0.00660 0.25172 29 A11 0.03310 0.00039 0.01831 0.29952 30 A12 -0.00892 0.01183 0.01282 0.32007 31 A13 0.09956 0.03194 -0.00666 0.32456 32 A14 -0.02793 -0.02396 -0.00280 0.32625 33 A15 0.04750 -0.01674 -0.00160 0.32628 34 A16 0.13789 0.03714 -0.01173 0.33052 35 A17 -0.05709 -0.03572 -0.00270 0.33142 36 A18 0.08379 0.12451 -0.00053 0.33485 37 A19 -0.05334 0.00829 -0.00168 0.33500 38 A20 -0.04768 -0.10986 0.04744 0.35020 39 A21 0.03881 0.18377 -0.00198 0.37222 40 A22 -0.08835 0.04006 0.01235 0.40028 41 A23 0.11480 0.15160 0.00178 0.45597 42 A24 0.00382 0.06293 0.07050 0.51360 43 A25 -0.04350 0.02178 0.000001000.00000 44 A26 -0.02933 -0.01859 0.000001000.00000 45 A27 0.07109 0.04455 0.000001000.00000 46 A28 -0.04558 0.00274 0.000001000.00000 47 A29 0.20027 0.02280 0.000001000.00000 48 A30 0.06666 0.04114 0.000001000.00000 49 A31 -0.02071 -0.00658 0.000001000.00000 50 A32 -0.04285 -0.01289 0.000001000.00000 51 A33 -0.02387 -0.00763 0.000001000.00000 52 A34 -0.07759 -0.23363 0.000001000.00000 53 A35 -0.07679 -0.21130 0.000001000.00000 54 A36 0.06524 -0.05223 0.000001000.00000 55 D1 -0.02532 0.04554 0.000001000.00000 56 D2 -0.10302 0.09312 0.000001000.00000 57 D3 -0.02420 0.03623 0.000001000.00000 58 D4 -0.10190 0.08380 0.000001000.00000 59 D5 0.26605 0.10047 0.000001000.00000 60 D6 0.18835 0.14804 0.000001000.00000 61 D7 0.03126 -0.04701 0.000001000.00000 62 D8 -0.00076 -0.04705 0.000001000.00000 63 D9 -0.00342 -0.04256 0.000001000.00000 64 D10 0.02074 -0.06517 0.000001000.00000 65 D11 -0.01128 -0.06521 0.000001000.00000 66 D12 -0.01393 -0.06072 0.000001000.00000 67 D13 0.06201 -0.04252 0.000001000.00000 68 D14 0.02999 -0.04255 0.000001000.00000 69 D15 0.02734 -0.03807 0.000001000.00000 70 D16 -0.00332 0.01879 0.000001000.00000 71 D17 -0.06224 0.04677 0.000001000.00000 72 D18 0.07671 -0.02782 0.000001000.00000 73 D19 0.01779 0.00016 0.000001000.00000 74 D20 0.01142 -0.01136 0.000001000.00000 75 D21 0.00785 -0.05135 0.000001000.00000 76 D22 -0.17419 -0.21633 0.000001000.00000 77 D23 -0.01335 0.05533 0.000001000.00000 78 D24 0.06743 -0.03861 0.000001000.00000 79 D25 0.06386 -0.07860 0.000001000.00000 80 D26 -0.11818 -0.24358 0.000001000.00000 81 D27 0.04266 0.02808 0.000001000.00000 82 D28 0.01170 -0.01519 0.000001000.00000 83 D29 0.07520 0.05665 0.000001000.00000 84 D30 0.09238 -0.06254 0.000001000.00000 85 D31 -0.00903 0.01854 0.000001000.00000 86 D32 0.05447 0.09039 0.000001000.00000 87 D33 0.07165 -0.02880 0.000001000.00000 88 D34 -0.02907 -0.10239 0.000001000.00000 89 D35 0.03442 -0.03054 0.000001000.00000 90 D36 0.05161 -0.14973 0.000001000.00000 91 D37 0.08290 0.24687 0.000001000.00000 92 D38 -0.08307 0.09164 0.000001000.00000 93 D39 -0.12954 0.04686 0.000001000.00000 94 D40 -0.00047 0.03291 0.000001000.00000 95 D41 -0.00562 0.05254 0.000001000.00000 96 D42 0.04699 0.00454 0.000001000.00000 97 D43 0.01604 0.03447 0.000001000.00000 98 D44 0.22313 0.06155 0.000001000.00000 99 D45 -0.01489 -0.01227 0.000001000.00000 100 D46 -0.08666 -0.16008 0.000001000.00000 101 D47 0.12043 -0.13300 0.000001000.00000 102 D48 -0.11759 -0.20682 0.000001000.00000 103 D49 -0.09067 0.15056 0.000001000.00000 104 D50 0.11642 0.17765 0.000001000.00000 105 D51 -0.12160 0.10382 0.000001000.00000 106 D52 -0.06317 0.06703 0.000001000.00000 107 D53 -0.04850 -0.23392 0.000001000.00000 108 D54 0.06629 0.01489 0.000001000.00000 109 D55 0.05019 0.34034 0.000001000.00000 110 D56 0.12809 -0.07965 0.000001000.00000 RFO step: Lambda0=3.136039716D-02 Lambda=-9.17360845D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02935801 RMS(Int)= 0.00130721 Iteration 2 RMS(Cart)= 0.00094221 RMS(Int)= 0.00088528 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00088528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68484 0.03154 0.00000 0.01815 0.01826 2.70310 R2 3.13856 0.04662 0.00000 0.04077 0.04091 3.17947 R3 2.08069 0.00250 0.00000 0.00352 0.00352 2.08421 R4 2.11268 0.00585 0.00000 -0.00195 -0.00195 2.11072 R5 2.58850 -0.01017 0.00000 0.01184 0.01162 2.60012 R6 2.08002 0.00081 0.00000 0.00387 0.00387 2.08389 R7 2.67908 0.02239 0.00000 -0.00628 -0.00662 2.67246 R8 2.07978 0.00069 0.00000 0.00323 0.00323 2.08301 R9 3.47748 0.04502 0.00000 0.20848 0.20787 3.68535 R10 2.07993 0.00109 0.00000 -0.00114 -0.00114 2.07880 R11 2.13774 0.00617 0.00000 -0.00185 -0.00216 2.13557 R12 2.62959 0.06560 0.00000 0.09693 0.09733 2.72692 R13 2.67834 0.02798 0.00000 0.01294 0.01321 2.69155 R14 2.13860 0.00775 0.00000 0.01579 0.01547 2.15407 R15 2.09846 -0.00315 0.00000 -0.00715 -0.00668 2.09177 R16 2.09887 0.00650 0.00000 -0.00073 -0.00073 2.09814 R17 2.08573 0.00579 0.00000 0.00336 0.00336 2.08909 R18 2.58050 0.04634 0.00000 0.04510 0.04570 2.62620 A1 1.74467 0.01427 0.00000 0.01762 0.01793 1.76260 A2 2.06368 -0.00558 0.00000 0.00307 0.00278 2.06646 A3 2.14590 -0.00761 0.00000 -0.02399 -0.02493 2.12098 A4 2.01083 -0.01026 0.00000 -0.02565 -0.02549 1.98534 A5 1.44247 0.02517 0.00000 0.04619 0.04661 1.48908 A6 1.93829 -0.00305 0.00000 -0.00227 -0.00211 1.93618 A7 2.13527 -0.00398 0.00000 -0.00670 -0.00709 2.12818 A8 2.08144 -0.00125 0.00000 -0.00686 -0.00692 2.07452 A9 2.05048 0.00448 0.00000 0.00756 0.00741 2.05789 A10 2.13103 -0.00313 0.00000 0.00162 0.00087 2.13191 A11 2.06512 0.00444 0.00000 0.00853 0.00873 2.07385 A12 2.07810 -0.00173 0.00000 -0.01333 -0.01310 2.06500 A13 1.71208 0.01445 0.00000 0.00119 0.00186 1.71393 A14 2.08718 -0.00301 0.00000 0.01087 0.01045 2.09764 A15 2.26402 0.00304 0.00000 0.00602 0.00494 2.26895 A16 1.47169 0.02040 0.00000 0.01763 0.01784 1.48953 A17 2.20170 -0.01025 0.00000 -0.00431 -0.00408 2.19762 A18 1.02315 0.00643 0.00000 -0.02646 -0.02803 0.99512 A19 1.90596 -0.00346 0.00000 -0.01026 -0.00915 1.89681 A20 1.84104 -0.00763 0.00000 0.03076 0.02989 1.87093 A21 1.64674 -0.00074 0.00000 -0.07096 -0.07120 1.57553 A22 2.11262 -0.00882 0.00000 -0.04585 -0.04557 2.06705 A23 0.85578 0.01428 0.00000 -0.03126 -0.03184 0.82395 A24 1.59223 -0.00158 0.00000 -0.02982 -0.03142 1.56080 A25 2.01842 -0.00301 0.00000 -0.01085 -0.01268 2.00575 A26 2.13322 -0.00083 0.00000 -0.00927 -0.01246 2.12076 A27 2.11817 0.00416 0.00000 -0.00278 -0.00777 2.11040 A28 1.84266 -0.01226 0.00000 -0.00040 -0.00005 1.84261 A29 1.51320 0.02732 0.00000 0.04795 0.04794 1.56115 A30 1.71367 0.01258 0.00000 -0.00053 -0.00051 1.71315 A31 2.10630 -0.00579 0.00000 -0.01609 -0.01649 2.08980 A32 2.07803 -0.00480 0.00000 -0.00939 -0.00977 2.06826 A33 2.02268 -0.00010 0.00000 0.00717 0.00667 2.02935 A34 2.10109 -0.01066 0.00000 0.07198 0.07101 2.17211 A35 1.62457 -0.00733 0.00000 0.07532 0.07474 1.69931 A36 1.37179 0.01016 0.00000 0.04485 0.04373 1.41551 D1 -1.06231 -0.00549 0.00000 -0.03204 -0.03166 -1.09396 D2 1.88315 -0.00954 0.00000 -0.06755 -0.06713 1.81602 D3 3.02487 -0.00019 0.00000 -0.01481 -0.01469 3.01018 D4 -0.31286 -0.00424 0.00000 -0.05033 -0.05016 -0.36302 D5 0.46749 0.03276 0.00000 0.03116 0.03091 0.49840 D6 -2.87023 0.02871 0.00000 -0.00436 -0.00456 -2.87480 D7 1.11783 0.00150 0.00000 0.02782 0.02845 1.14628 D8 -0.99343 0.00083 0.00000 0.03071 0.03110 -0.96233 D9 -3.01270 -0.00274 0.00000 0.01715 0.01750 -2.99520 D10 -2.93382 -0.00106 0.00000 0.02948 0.02983 -2.90399 D11 1.23811 -0.00173 0.00000 0.03237 0.03248 1.27059 D12 -0.78117 -0.00530 0.00000 0.01881 0.01888 -0.76229 D13 -1.01648 0.00666 0.00000 0.04710 0.04688 -0.96960 D14 -3.12774 0.00598 0.00000 0.04999 0.04954 -3.07820 D15 1.13617 0.00241 0.00000 0.03643 0.03593 1.17211 D16 -0.00244 0.00046 0.00000 -0.00696 -0.00687 -0.00931 D17 2.99443 -0.00304 0.00000 -0.03366 -0.03387 2.96057 D18 -2.95120 0.00504 0.00000 0.02946 0.02979 -2.92141 D19 0.04568 0.00154 0.00000 0.00277 0.00279 0.04847 D20 0.75922 0.00182 0.00000 0.01121 0.01032 0.76955 D21 -3.08073 -0.00063 0.00000 0.01593 0.01584 -3.06489 D22 -0.21045 -0.01886 0.00000 0.04848 0.04906 -0.16139 D23 1.37686 -0.00316 0.00000 -0.02986 -0.02963 1.34723 D24 -2.23662 0.00486 0.00000 0.03633 0.03545 -2.20117 D25 0.20662 0.00240 0.00000 0.04105 0.04096 0.24758 D26 3.07690 -0.01582 0.00000 0.07361 0.07419 -3.13210 D27 -1.61898 -0.00013 0.00000 -0.00474 -0.00451 -1.62348 D28 -0.49975 0.00113 0.00000 -0.00433 -0.00382 -0.50358 D29 1.21799 0.01070 0.00000 0.00154 0.00154 1.21954 D30 -2.75911 0.00807 0.00000 0.05528 0.05495 -2.70416 D31 -2.87651 -0.00160 0.00000 -0.01866 -0.01856 -2.89507 D32 -1.15877 0.00797 0.00000 -0.01280 -0.01319 -1.17196 D33 1.14732 0.00533 0.00000 0.04094 0.04022 1.18753 D34 1.80427 -0.00745 0.00000 0.01169 0.01167 1.81594 D35 -2.76117 0.00212 0.00000 0.01756 0.01704 -2.74413 D36 -0.45508 -0.00052 0.00000 0.07130 0.07044 -0.38464 D37 1.70134 0.01565 0.00000 -0.08773 -0.08816 1.61318 D38 -1.68961 -0.00117 0.00000 -0.05544 -0.05570 -1.74531 D39 0.19639 -0.01034 0.00000 -0.05207 -0.05183 0.14456 D40 -1.93715 -0.00037 0.00000 -0.00353 -0.00340 -1.94055 D41 2.26622 -0.00227 0.00000 -0.02068 -0.02130 2.24492 D42 0.32354 0.00307 0.00000 0.00750 0.00715 0.33069 D43 -0.40256 0.00419 0.00000 -0.00219 -0.00242 -0.40498 D44 1.26430 0.02768 0.00000 0.05019 0.04973 1.31403 D45 -2.30334 -0.00073 0.00000 0.00329 0.00295 -2.30039 D46 -1.37913 -0.00992 0.00000 0.04698 0.04718 -1.33195 D47 0.28773 0.01357 0.00000 0.09936 0.09933 0.38706 D48 3.00327 -0.01484 0.00000 0.05246 0.05255 3.05582 D49 1.58956 -0.00745 0.00000 -0.10003 -0.09948 1.49008 D50 -3.02676 0.01603 0.00000 -0.04765 -0.04733 -3.07410 D51 -0.31122 -0.01238 0.00000 -0.09455 -0.09411 -0.40533 D52 1.91848 -0.00676 0.00000 -0.05937 -0.05833 1.86015 D53 -1.05184 -0.00867 0.00000 0.08695 0.08788 -0.96396 D54 -1.92098 0.00911 0.00000 0.02557 0.02701 -1.89397 D55 1.03797 0.01098 0.00000 -0.13056 -0.12886 0.90911 D56 -0.64085 0.00619 0.00000 0.06383 0.06786 -0.57298 Item Value Threshold Converged? Maximum Force 0.065598 0.000450 NO RMS Force 0.014332 0.000300 NO Maximum Displacement 0.119203 0.001800 NO RMS Displacement 0.029641 0.001200 NO Predicted change in Energy=-2.225431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381711 0.432314 1.702671 2 6 0 -1.031334 0.241596 1.816803 3 6 0 -1.910774 1.299777 1.818646 4 6 0 -1.474249 2.641240 1.719187 5 6 0 -0.160651 2.401677 0.297796 6 6 0 0.487972 1.139156 0.179551 7 1 0 1.041295 -0.441872 1.833706 8 1 0 0.876687 1.364197 2.068957 9 1 0 -1.444054 -0.772319 1.683816 10 1 0 -2.990359 1.093670 1.734768 11 1 0 -2.198415 3.465711 1.796304 12 1 0 -0.430132 3.070890 1.767592 13 1 0 -0.062649 0.275028 -0.248047 14 1 0 1.588218 1.119168 0.073776 15 1 0 -1.299519 2.356799 0.315307 16 1 0 0.378861 3.297549 0.660575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430418 0.000000 3 C 2.453860 1.375923 0.000000 4 C 2.885171 2.442129 1.414203 0.000000 5 C 2.479157 2.780543 2.567119 1.950201 0.000000 6 C 1.682501 2.407176 2.909710 2.911537 1.424308 7 H 1.102916 2.182477 3.427576 3.980786 3.448111 8 H 1.116947 2.228084 2.799419 2.698162 2.299880 9 H 2.187445 1.102746 2.128283 3.413876 3.693566 10 H 3.436463 2.137882 1.102279 2.166519 3.432640 11 H 3.983379 3.428908 2.185064 1.100052 2.744117 12 H 2.761410 2.892882 2.309057 1.130097 1.637305 13 H 2.006862 2.281025 2.955824 3.385496 2.197768 14 H 2.140263 3.266547 3.914095 3.795100 2.180265 15 H 2.907741 2.607776 1.936739 1.443023 1.139887 16 H 3.048859 3.558702 3.251869 2.232804 1.106919 6 7 8 9 10 6 C 0.000000 7 H 2.354155 0.000000 8 H 1.942060 1.828749 0.000000 9 H 3.106328 2.511697 3.177872 0.000000 10 H 3.810453 4.315311 3.890876 2.423958 0.000000 11 H 3.904283 5.076054 3.734562 4.306113 2.501507 12 H 2.663904 3.809064 2.170576 3.975589 3.235001 13 H 1.110288 2.462993 2.727113 2.595633 3.629492 14 H 1.105500 2.415228 2.132384 3.919774 4.870617 15 H 2.167074 3.951899 2.965876 3.418346 2.543482 16 H 2.214035 3.974711 2.443199 4.575355 4.166847 11 12 13 14 15 11 H 0.000000 12 H 1.812052 0.000000 13 H 4.349864 3.466220 0.000000 14 H 4.776186 3.279019 1.881889 0.000000 15 H 2.056952 1.837087 2.486158 3.151047 0.000000 16 H 2.821437 1.389723 3.186873 2.559731 1.954784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122872 0.692374 0.561995 2 6 0 -0.033053 1.356424 -0.084090 3 6 0 1.211532 0.779271 -0.189293 4 6 0 1.495336 -0.499797 0.343071 5 6 0 -0.115302 -1.417121 -0.263264 6 6 0 -1.308230 -0.656292 -0.426717 7 1 0 -2.057248 1.255052 0.725578 8 1 0 -0.952926 -0.046212 1.382471 9 1 0 -0.241793 2.248632 -0.697637 10 1 0 1.963371 1.252613 -0.841753 11 1 0 2.519200 -0.900211 0.304519 12 1 0 0.873343 -1.160731 1.016428 13 1 0 -1.417226 0.015285 -1.304124 14 1 0 -2.245821 -1.044574 0.011793 15 1 0 0.795259 -1.006582 -0.812514 16 1 0 -0.000630 -2.142428 0.565017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0306880 4.1889792 2.6729754 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2906098457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998580 0.006306 -0.006238 0.052538 Ang= 6.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.240915519710 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013453862 0.028828802 -0.018368232 2 6 -0.023233755 0.002417465 0.015260484 3 6 0.005717842 -0.018707075 0.025071160 4 6 -0.010577182 -0.000625328 0.044310757 5 6 0.010502027 0.005838782 -0.049040743 6 6 0.002038112 -0.037862135 0.037103468 7 1 -0.002488620 -0.003339490 -0.002943061 8 1 -0.002322183 -0.008680533 0.038769722 9 1 0.003359174 -0.000550919 0.005659045 10 1 -0.000205623 0.001971930 0.005169114 11 1 -0.003481046 -0.001588144 -0.009487450 12 1 -0.015398923 -0.002284128 0.071905816 13 1 0.002856227 0.009718525 -0.034919107 14 1 0.002179139 0.006510494 -0.016953786 15 1 0.001014866 0.016338165 -0.077075311 16 1 0.016586084 0.002013590 -0.034461877 ------------------------------------------------------------------- Cartesian Forces: Max 0.077075311 RMS 0.023766268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055273907 RMS 0.011338774 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01341 0.01334 0.02088 0.02103 0.02158 Eigenvalues --- 0.02332 0.02613 0.03401 0.03458 0.04464 Eigenvalues --- 0.04726 0.05520 0.05749 0.06106 0.07572 Eigenvalues --- 0.08238 0.08586 0.09144 0.09336 0.10071 Eigenvalues --- 0.10783 0.13287 0.14902 0.15815 0.15850 Eigenvalues --- 0.18513 0.19110 0.25630 0.30287 0.32099 Eigenvalues --- 0.32458 0.32625 0.32627 0.33046 0.33141 Eigenvalues --- 0.33485 0.33495 0.34850 0.37396 0.40103 Eigenvalues --- 0.45581 0.515911000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D55 D37 D26 D53 1 0.36324 -0.32350 -0.25254 0.23725 0.23452 A35 A34 D22 D48 A21 1 0.22931 0.22689 0.22621 0.21553 -0.20028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08025 -0.03117 -0.02316 -0.01341 2 R2 0.16236 0.05418 -0.00544 0.01334 3 R3 0.00639 -0.00465 -0.00206 0.02088 4 R4 0.01596 -0.01081 -0.00538 0.02103 5 R5 -0.06557 0.01131 -0.00169 0.02158 6 R6 -0.00249 -0.00483 -0.00243 0.02332 7 R7 0.06573 -0.05070 0.00406 0.02613 8 R8 -0.00279 -0.00085 0.04259 0.03401 9 R9 0.26843 0.36324 0.00041 0.03458 10 R10 0.00453 -0.00469 -0.00015 0.04464 11 R11 0.01078 0.01473 0.04075 0.04726 12 R12 0.42906 -0.03778 0.01463 0.05520 13 R13 0.09271 -0.04233 0.01363 0.05749 14 R14 0.01929 0.04643 0.02434 0.06106 15 R15 0.01726 0.00031 0.04795 0.07572 16 R16 0.01927 -0.00955 0.01151 0.08238 17 R17 0.01606 -0.00487 0.01957 0.08586 18 R18 0.31869 -0.09114 0.01600 0.09144 19 A1 0.09604 0.00802 0.00804 0.09336 20 A2 -0.04479 0.00786 0.00908 0.10071 21 A3 -0.06454 0.01463 0.00634 0.10783 22 A4 -0.04331 -0.02565 0.04342 0.13287 23 A5 0.20087 -0.02007 -0.01203 0.14902 24 A6 -0.04003 -0.00089 -0.00589 0.15815 25 A7 -0.02780 0.01250 0.00131 0.15850 26 A8 -0.01303 -0.00286 0.02171 0.18513 27 A9 0.02478 -0.01311 0.00659 0.19110 28 A10 -0.02930 0.00514 -0.00480 0.25630 29 A11 0.03350 -0.00962 0.01183 0.30287 30 A12 -0.01283 0.00299 0.01124 0.32099 31 A13 0.09253 -0.04029 -0.00413 0.32458 32 A14 -0.02380 0.02645 -0.00258 0.32625 33 A15 0.05091 -0.00004 -0.00046 0.32627 34 A16 0.13132 -0.04782 -0.00874 0.33046 35 A17 -0.05256 0.03074 -0.00200 0.33141 36 A18 0.07083 -0.13062 -0.00040 0.33485 37 A19 -0.05310 0.00565 -0.00339 0.33495 38 A20 -0.04120 0.11811 0.03450 0.34850 39 A21 0.02397 -0.20028 0.00039 0.37396 40 A22 -0.09361 -0.03786 0.00577 0.40103 41 A23 0.09961 -0.15345 -0.00521 0.45581 42 A24 -0.00751 -0.07505 0.03945 0.51591 43 A25 -0.04094 -0.03685 0.000001000.00000 44 A26 -0.03990 0.02687 0.000001000.00000 45 A27 0.06680 -0.07848 0.000001000.00000 46 A28 -0.03444 -0.01938 0.000001000.00000 47 A29 0.19821 -0.01770 0.000001000.00000 48 A30 0.06066 -0.02620 0.000001000.00000 49 A31 -0.02842 0.00689 0.000001000.00000 50 A32 -0.04593 0.01450 0.000001000.00000 51 A33 -0.02550 0.00764 0.000001000.00000 52 A34 -0.06483 0.22689 0.000001000.00000 53 A35 -0.05965 0.22931 0.000001000.00000 54 A36 0.07062 0.04888 0.000001000.00000 55 D1 -0.02702 -0.07156 0.000001000.00000 56 D2 -0.10471 -0.09086 0.000001000.00000 57 D3 -0.01988 -0.04961 0.000001000.00000 58 D4 -0.09758 -0.06891 0.000001000.00000 59 D5 0.25821 -0.08748 0.000001000.00000 60 D6 0.18051 -0.10678 0.000001000.00000 61 D7 0.03550 0.04839 0.000001000.00000 62 D8 0.00748 0.04980 0.000001000.00000 63 D9 -0.00117 0.04641 0.000001000.00000 64 D10 0.02251 0.04872 0.000001000.00000 65 D11 -0.00551 0.05013 0.000001000.00000 66 D12 -0.01416 0.04674 0.000001000.00000 67 D13 0.06351 0.03687 0.000001000.00000 68 D14 0.03549 0.03828 0.000001000.00000 69 D15 0.02684 0.03489 0.000001000.00000 70 D16 -0.00505 -0.01012 0.000001000.00000 71 D17 -0.06522 -0.02002 0.000001000.00000 72 D18 0.07666 0.00775 0.000001000.00000 73 D19 0.01649 -0.00215 0.000001000.00000 74 D20 0.00785 0.00825 0.000001000.00000 75 D21 0.00824 0.03463 0.000001000.00000 76 D22 -0.15405 0.22621 0.000001000.00000 77 D23 -0.01834 -0.07706 0.000001000.00000 78 D24 0.06336 0.01929 0.000001000.00000 79 D25 0.06374 0.04567 0.000001000.00000 80 D26 -0.09855 0.23725 0.000001000.00000 81 D27 0.03716 -0.06602 0.000001000.00000 82 D28 0.01073 0.00558 0.000001000.00000 83 D29 0.07283 -0.07676 0.000001000.00000 84 D30 0.09935 0.03755 0.000001000.00000 85 D31 -0.01226 -0.01762 0.000001000.00000 86 D32 0.04983 -0.09995 0.000001000.00000 87 D33 0.07636 0.01435 0.000001000.00000 88 D34 -0.02351 0.08890 0.000001000.00000 89 D35 0.03858 0.00657 0.000001000.00000 90 D36 0.06511 0.12087 0.000001000.00000 91 D37 0.05573 -0.25254 0.000001000.00000 92 D38 -0.09073 -0.07562 0.000001000.00000 93 D39 -0.13210 -0.02114 0.000001000.00000 94 D40 0.00686 -0.04754 0.000001000.00000 95 D41 -0.00540 -0.07060 0.000001000.00000 96 D42 0.04737 -0.02406 0.000001000.00000 97 D43 0.01606 -0.01806 0.000001000.00000 98 D44 0.22389 -0.04892 0.000001000.00000 99 D45 -0.01392 0.02028 0.000001000.00000 100 D46 -0.06876 0.17719 0.000001000.00000 101 D47 0.13906 0.14633 0.000001000.00000 102 D48 -0.09874 0.21553 0.000001000.00000 103 D49 -0.10309 -0.13415 0.000001000.00000 104 D50 0.10473 -0.16501 0.000001000.00000 105 D51 -0.13307 -0.09581 0.000001000.00000 106 D52 -0.07434 -0.05380 0.000001000.00000 107 D53 -0.01906 0.23452 0.000001000.00000 108 D54 0.07207 -0.00277 0.000001000.00000 109 D55 0.01476 -0.32350 0.000001000.00000 110 D56 0.14129 0.06635 0.000001000.00000 RFO step: Lambda0=1.740324342D-02 Lambda=-7.70326296D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02923528 RMS(Int)= 0.00097249 Iteration 2 RMS(Cart)= 0.00076563 RMS(Int)= 0.00063832 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00063832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70310 0.01383 0.00000 -0.00667 -0.00657 2.69653 R2 3.17947 0.03042 0.00000 0.02952 0.02970 3.20917 R3 2.08421 0.00081 0.00000 -0.00046 -0.00046 2.08375 R4 2.11072 0.00444 0.00000 0.00044 0.00044 2.11117 R5 2.60012 -0.01331 0.00000 -0.00790 -0.00797 2.59215 R6 2.08389 -0.00143 0.00000 -0.00373 -0.00373 2.08016 R7 2.67246 0.00939 0.00000 -0.01884 -0.01902 2.65344 R8 2.08301 -0.00056 0.00000 -0.00091 -0.00091 2.08209 R9 3.68535 0.03850 0.00000 0.20696 0.20674 3.89209 R10 2.07880 0.00044 0.00000 -0.00185 -0.00185 2.07694 R11 2.13557 0.00285 0.00000 -0.00737 -0.00776 2.12782 R12 2.72692 0.05527 0.00000 0.11288 0.11343 2.84035 R13 2.69155 0.01177 0.00000 -0.00803 -0.00793 2.68362 R14 2.15407 0.00313 0.00000 0.00685 0.00638 2.16046 R15 2.09177 -0.00192 0.00000 -0.00286 -0.00266 2.08912 R16 2.09814 0.00447 0.00000 0.00001 0.00001 2.09815 R17 2.08909 0.00367 0.00000 0.00191 0.00191 2.09100 R18 2.62620 0.04184 0.00000 0.08254 0.08262 2.70882 A1 1.76260 0.01155 0.00000 0.01972 0.01984 1.78245 A2 2.06646 -0.00505 0.00000 -0.00727 -0.00755 2.05891 A3 2.12098 -0.00771 0.00000 -0.02274 -0.02424 2.09673 A4 1.98534 -0.00867 0.00000 -0.02600 -0.02590 1.95944 A5 1.48908 0.02220 0.00000 0.05907 0.05971 1.54879 A6 1.93618 -0.00203 0.00000 -0.00117 -0.00113 1.93504 A7 2.12818 -0.00203 0.00000 -0.00446 -0.00471 2.12347 A8 2.07452 -0.00133 0.00000 -0.00289 -0.00286 2.07166 A9 2.05789 0.00282 0.00000 0.00438 0.00448 2.06237 A10 2.13191 -0.00215 0.00000 0.00098 0.00047 2.13238 A11 2.07385 0.00219 0.00000 -0.00034 -0.00015 2.07369 A12 2.06500 -0.00036 0.00000 -0.00241 -0.00215 2.06285 A13 1.71393 0.00892 0.00000 -0.00667 -0.00648 1.70746 A14 2.09764 -0.00126 0.00000 0.01108 0.01083 2.10846 A15 2.26895 0.00125 0.00000 -0.00447 -0.00521 2.26375 A16 1.48953 0.01466 0.00000 0.00874 0.00840 1.49793 A17 2.19762 -0.00738 0.00000 -0.00506 -0.00454 2.19307 A18 0.99512 0.00638 0.00000 -0.01960 -0.02065 0.97447 A19 1.89681 -0.00232 0.00000 -0.00062 -0.00006 1.89674 A20 1.87093 -0.00596 0.00000 0.02668 0.02609 1.89702 A21 1.57553 0.00034 0.00000 -0.06164 -0.06142 1.51411 A22 2.06705 -0.00709 0.00000 -0.03895 -0.03880 2.02825 A23 0.82395 0.01137 0.00000 -0.02569 -0.02657 0.79738 A24 1.56080 -0.00206 0.00000 -0.03124 -0.03194 1.52887 A25 2.00575 -0.00146 0.00000 -0.01167 -0.01303 1.99272 A26 2.12076 -0.00132 0.00000 -0.00897 -0.01168 2.10908 A27 2.11040 0.00308 0.00000 -0.01539 -0.01858 2.09182 A28 1.84261 -0.00891 0.00000 -0.00582 -0.00532 1.83729 A29 1.56115 0.02162 0.00000 0.04619 0.04606 1.60721 A30 1.71315 0.01059 0.00000 0.00985 0.00980 1.72296 A31 2.08980 -0.00529 0.00000 -0.01732 -0.01769 2.07211 A32 2.06826 -0.00421 0.00000 -0.00864 -0.00893 2.05933 A33 2.02935 -0.00070 0.00000 0.00386 0.00306 2.03241 A34 2.17211 -0.01070 0.00000 0.04799 0.04753 2.21964 A35 1.69931 -0.00548 0.00000 0.06980 0.06940 1.76871 A36 1.41551 0.00858 0.00000 0.03805 0.03766 1.45317 D1 -1.09396 -0.00538 0.00000 -0.04121 -0.04109 -1.13505 D2 1.81602 -0.00772 0.00000 -0.05562 -0.05552 1.76050 D3 3.01018 -0.00026 0.00000 -0.01883 -0.01871 2.99147 D4 -0.36302 -0.00260 0.00000 -0.03324 -0.03314 -0.39616 D5 0.49840 0.02661 0.00000 0.03662 0.03620 0.53461 D6 -2.87480 0.02427 0.00000 0.02221 0.02177 -2.85303 D7 1.14628 0.00147 0.00000 0.02547 0.02600 1.17228 D8 -0.96233 0.00152 0.00000 0.02983 0.03043 -0.93189 D9 -2.99520 -0.00177 0.00000 0.01815 0.01848 -2.97673 D10 -2.90399 -0.00171 0.00000 0.01512 0.01528 -2.88871 D11 1.27059 -0.00167 0.00000 0.01948 0.01972 1.29031 D12 -0.76229 -0.00496 0.00000 0.00780 0.00776 -0.75453 D13 -0.96960 0.00514 0.00000 0.03773 0.03720 -0.93240 D14 -3.07820 0.00518 0.00000 0.04209 0.04164 -3.03657 D15 1.17211 0.00189 0.00000 0.03041 0.02968 1.20178 D16 -0.00931 0.00014 0.00000 -0.00205 -0.00228 -0.01159 D17 2.96057 -0.00213 0.00000 -0.01440 -0.01462 2.94595 D18 -2.92141 0.00297 0.00000 0.01313 0.01301 -2.90840 D19 0.04847 0.00071 0.00000 0.00078 0.00067 0.04914 D20 0.76955 0.00102 0.00000 0.00818 0.00741 0.77696 D21 -3.06489 -0.00141 0.00000 0.00372 0.00365 -3.06124 D22 -0.16139 -0.01560 0.00000 0.03950 0.03968 -0.12171 D23 1.34723 -0.00293 0.00000 -0.03341 -0.03300 1.31423 D24 -2.20117 0.00303 0.00000 0.02028 0.01950 -2.18167 D25 0.24758 0.00060 0.00000 0.01581 0.01573 0.26332 D26 -3.13210 -0.01359 0.00000 0.05159 0.05176 -3.08034 D27 -1.62348 -0.00092 0.00000 -0.02131 -0.02091 -1.64440 D28 -0.50358 0.00077 0.00000 -0.00922 -0.00875 -0.51232 D29 1.21954 0.00935 0.00000 -0.00299 -0.00311 1.21642 D30 -2.70416 0.00642 0.00000 0.03714 0.03715 -2.66701 D31 -2.89507 -0.00080 0.00000 -0.01362 -0.01351 -2.90858 D32 -1.17196 0.00778 0.00000 -0.00739 -0.00788 -1.17983 D33 1.18753 0.00485 0.00000 0.03273 0.03239 1.21993 D34 1.81594 -0.00696 0.00000 -0.00186 -0.00150 1.81444 D35 -2.74413 0.00162 0.00000 0.00437 0.00413 -2.74000 D36 -0.38464 -0.00131 0.00000 0.04450 0.04440 -0.34024 D37 1.61318 0.01222 0.00000 -0.07105 -0.07088 1.54230 D38 -1.74531 -0.00066 0.00000 -0.03709 -0.03696 -1.78227 D39 0.14456 -0.00714 0.00000 -0.03087 -0.03068 0.11388 D40 -1.94055 0.00244 0.00000 -0.00218 -0.00227 -1.94282 D41 2.24492 -0.00027 0.00000 -0.01882 -0.01916 2.22576 D42 0.33069 0.00275 0.00000 -0.00089 -0.00080 0.32989 D43 -0.40498 0.00420 0.00000 0.00708 0.00675 -0.39824 D44 1.31403 0.02286 0.00000 0.05295 0.05237 1.36640 D45 -2.30039 -0.00092 0.00000 0.00292 0.00243 -2.29796 D46 -1.33195 -0.00717 0.00000 0.04727 0.04772 -1.28424 D47 0.38706 0.01149 0.00000 0.09314 0.09334 0.48040 D48 3.05582 -0.01228 0.00000 0.04311 0.04340 3.09923 D49 1.49008 -0.00560 0.00000 -0.07614 -0.07564 1.41444 D50 -3.07410 0.01306 0.00000 -0.03027 -0.03001 -3.10411 D51 -0.40533 -0.01071 0.00000 -0.08030 -0.07995 -0.48528 D52 1.86015 -0.00618 0.00000 -0.04942 -0.04869 1.81146 D53 -0.96396 -0.00687 0.00000 0.07191 0.07197 -0.89199 D54 -1.89397 0.00850 0.00000 0.03066 0.03148 -1.86249 D55 0.90911 0.00928 0.00000 -0.09930 -0.09768 0.81143 D56 -0.57298 0.00440 0.00000 0.04597 0.04830 -0.52469 Item Value Threshold Converged? Maximum Force 0.055274 0.000450 NO RMS Force 0.011339 0.000300 NO Maximum Displacement 0.115242 0.001800 NO RMS Displacement 0.029595 0.001200 NO Predicted change in Energy=-2.144182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370434 0.457532 1.708001 2 6 0 -1.036320 0.250280 1.827373 3 6 0 -1.920025 1.299286 1.842394 4 6 0 -1.496387 2.635171 1.755518 5 6 0 -0.125758 2.396676 0.236812 6 6 0 0.501864 1.125592 0.152246 7 1 0 1.034794 -0.411475 1.847072 8 1 0 0.837515 1.385411 2.119066 9 1 0 -1.436124 -0.763741 1.673682 10 1 0 -2.997171 1.087614 1.748017 11 1 0 -2.216202 3.460891 1.845019 12 1 0 -0.454478 3.061830 1.771251 13 1 0 -0.059943 0.282231 -0.301481 14 1 0 1.603198 1.096023 0.049513 15 1 0 -1.266564 2.352434 0.297300 16 1 0 0.413778 3.268825 0.649625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426941 0.000000 3 C 2.443934 1.371704 0.000000 4 C 2.868691 2.429923 1.404138 0.000000 5 C 2.484126 2.822414 2.646044 2.059604 0.000000 6 C 1.698220 2.436849 2.958431 2.973603 1.420111 7 H 1.102673 2.174356 3.414335 3.961983 3.438826 8 H 1.117183 2.210173 2.772723 2.672296 2.343807 9 H 2.180903 1.100774 2.125725 3.400431 3.710780 10 H 3.426276 2.133626 1.101797 2.155769 3.498913 11 H 3.966059 3.420593 2.181803 1.099071 2.844088 12 H 2.732554 2.871673 2.293349 1.125993 1.704403 13 H 2.062516 2.342297 3.015047 3.439614 2.182881 14 H 2.162860 3.292890 3.958388 3.858349 2.171651 15 H 2.874107 2.610208 1.980769 1.503050 1.143264 16 H 3.004232 3.549857 3.278478 2.296355 1.105512 6 7 8 9 10 6 C 0.000000 7 H 2.349260 0.000000 8 H 2.012100 1.828031 0.000000 9 H 3.104858 2.501917 3.160167 0.000000 10 H 3.845929 4.302769 3.864088 2.422790 0.000000 11 H 3.963204 5.056105 3.702419 4.299465 2.500354 12 H 2.699034 3.779885 2.144902 3.950715 3.219217 13 H 1.110294 2.509174 2.807398 2.624729 3.671021 14 H 1.106511 2.413887 2.225548 3.915881 4.903915 15 H 2.157201 3.916277 2.946373 3.410825 2.588311 16 H 2.201952 3.919713 2.426121 4.553287 4.195083 11 12 13 14 15 11 H 0.000000 12 H 1.807861 0.000000 13 H 4.400090 3.489706 0.000000 14 H 4.837795 3.326081 1.884540 0.000000 15 H 2.127422 1.826268 2.469861 3.142531 0.000000 16 H 2.895281 1.433444 3.169978 2.548710 1.946138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004598 0.808547 0.576025 2 6 0 0.130705 1.349933 -0.097880 3 6 0 1.304449 0.648757 -0.208565 4 6 0 1.464986 -0.632404 0.343211 5 6 0 -0.333052 -1.428862 -0.268906 6 6 0 -1.408854 -0.512820 -0.411151 7 1 0 -1.865027 1.474198 0.756189 8 1 0 -0.865636 0.098489 1.427262 9 1 0 -0.005860 2.238138 -0.733604 10 1 0 2.084284 1.023052 -0.890999 11 1 0 2.437484 -1.143162 0.306721 12 1 0 0.773882 -1.220086 1.010195 13 1 0 -1.449581 0.125640 -1.318600 14 1 0 -2.379538 -0.776068 0.050194 15 1 0 0.625031 -1.113031 -0.806847 16 1 0 -0.276850 -2.106081 0.603088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0016148 4.0703707 2.6319596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7292103169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998311 0.005564 -0.008140 0.057255 Ang= 6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.219437131717 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011719595 0.024987021 -0.015502846 2 6 -0.011510095 -0.005155527 0.009073676 3 6 0.000619097 -0.005916468 0.018510750 4 6 -0.012786910 0.004106464 0.038210181 5 6 0.009070255 -0.002491574 -0.039819760 6 6 0.000393119 -0.028707556 0.034321005 7 1 -0.001401089 -0.003600794 -0.003356104 8 1 -0.002395964 -0.008339078 0.029384666 9 1 0.002389994 -0.001975615 0.005760041 10 1 -0.001304650 0.001404863 0.005872672 11 1 -0.004218410 -0.001996773 -0.008966653 12 1 -0.014599383 -0.003855696 0.063003974 13 1 0.004256299 0.007648132 -0.027361485 14 1 0.001457260 0.004110656 -0.013732730 15 1 0.004023473 0.017068488 -0.064596065 16 1 0.014287408 0.002713455 -0.030801322 ------------------------------------------------------------------- Cartesian Forces: Max 0.064596065 RMS 0.019873030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046701550 RMS 0.009191039 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01068 0.01302 0.02067 0.02089 0.02102 Eigenvalues --- 0.02344 0.02616 0.03403 0.03615 0.04536 Eigenvalues --- 0.04796 0.05591 0.05823 0.06292 0.07681 Eigenvalues --- 0.08233 0.08552 0.09040 0.09403 0.09979 Eigenvalues --- 0.10812 0.12864 0.14864 0.15805 0.15906 Eigenvalues --- 0.18360 0.19192 0.26090 0.30524 0.32185 Eigenvalues --- 0.32455 0.32625 0.32629 0.33043 0.33140 Eigenvalues --- 0.33485 0.33503 0.34900 0.37571 0.40104 Eigenvalues --- 0.45770 0.514731000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D55 D37 A35 D26 1 0.39554 -0.29976 -0.27173 0.23432 0.23190 D22 A34 D53 D48 A21 1 0.22341 0.22302 0.21598 0.21535 -0.21198 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07242 -0.01947 -0.01762 -0.01068 2 R2 0.14964 0.06215 -0.00798 0.01302 3 R3 0.00613 0.00019 0.00058 0.02067 4 R4 0.01468 -0.01114 0.00249 0.02089 5 R5 -0.06255 0.04633 -0.00058 0.02102 6 R6 -0.00345 0.00077 0.00070 0.02344 7 R7 0.05422 -0.04541 0.00342 0.02616 8 R8 -0.00288 0.00337 0.01256 0.03403 9 R9 0.29691 0.39554 -0.03144 0.03615 10 R10 0.00413 -0.00344 0.00109 0.04536 11 R11 0.00251 0.01359 0.04056 0.04796 12 R12 0.43939 0.00478 -0.01112 0.05591 13 R13 0.08406 -0.03397 0.01424 0.05823 14 R14 0.01260 0.04194 0.02128 0.06292 15 R15 0.01580 0.00103 0.04667 0.07681 16 R16 0.01766 -0.00809 -0.01103 0.08233 17 R17 0.01545 -0.00436 0.01105 0.08552 18 R18 0.33261 -0.05394 0.01383 0.09040 19 A1 0.09557 0.01111 0.00368 0.09403 20 A2 -0.04651 0.01644 0.00535 0.09979 21 A3 -0.07786 0.02050 0.00489 0.10812 22 A4 -0.04648 -0.03445 0.02918 0.12864 23 A5 0.20643 -0.03750 -0.00679 0.14864 24 A6 -0.03851 0.00014 0.00330 0.15805 25 A7 -0.02578 0.01904 -0.00276 0.15906 26 A8 -0.01365 -0.00573 0.01344 0.18360 27 A9 0.02392 -0.01582 -0.00728 0.19192 28 A10 -0.02759 0.00763 -0.00353 0.26090 29 A11 0.03132 -0.01203 0.00618 0.30524 30 A12 -0.01214 0.00327 0.00761 0.32185 31 A13 0.08421 -0.04818 -0.00311 0.32455 32 A14 -0.02066 0.02746 -0.00141 0.32625 33 A15 0.05054 -0.00494 -0.00036 0.32629 34 A16 0.12194 -0.05308 -0.00608 0.33043 35 A17 -0.04879 0.03390 -0.00139 0.33140 36 A18 0.06582 -0.13406 -0.00001 0.33485 37 A19 -0.04993 0.00663 -0.00121 0.33503 38 A20 -0.03861 0.12357 0.02341 0.34900 39 A21 0.02082 -0.21198 -0.00067 0.37571 40 A22 -0.09423 -0.02352 0.00523 0.40104 41 A23 0.09101 -0.15050 0.00376 0.45770 42 A24 -0.01468 -0.07963 0.02733 0.51473 43 A25 -0.03876 -0.04314 0.000001000.00000 44 A26 -0.04769 0.03616 0.000001000.00000 45 A27 0.06039 -0.10379 0.000001000.00000 46 A28 -0.02553 -0.01834 0.000001000.00000 47 A29 0.19430 -0.03020 0.000001000.00000 48 A30 0.05856 -0.03472 0.000001000.00000 49 A31 -0.03501 0.01404 0.000001000.00000 50 A32 -0.04799 0.02420 0.000001000.00000 51 A33 -0.03013 0.00354 0.000001000.00000 52 A34 -0.06474 0.22302 0.000001000.00000 53 A35 -0.05208 0.23432 0.000001000.00000 54 A36 0.07193 0.04955 0.000001000.00000 55 D1 -0.02925 -0.06662 0.000001000.00000 56 D2 -0.09887 -0.08072 0.000001000.00000 57 D3 -0.01562 -0.04100 0.000001000.00000 58 D4 -0.08523 -0.05511 0.000001000.00000 59 D5 0.25252 -0.09885 0.000001000.00000 60 D6 0.18291 -0.11296 0.000001000.00000 61 D7 0.03651 0.03468 0.000001000.00000 62 D8 0.01291 0.03381 0.000001000.00000 63 D9 -0.00051 0.04013 0.000001000.00000 64 D10 0.01721 0.04234 0.000001000.00000 65 D11 -0.00638 0.04147 0.000001000.00000 66 D12 -0.01981 0.04779 0.000001000.00000 67 D13 0.05800 0.02136 0.000001000.00000 68 D14 0.03440 0.02049 0.000001000.00000 69 D15 0.02098 0.02680 0.000001000.00000 70 D16 -0.00499 -0.00851 0.000001000.00000 71 D17 -0.05981 -0.01550 0.000001000.00000 72 D18 0.06932 0.00419 0.000001000.00000 73 D19 0.01450 -0.00280 0.000001000.00000 74 D20 0.00302 -0.00603 0.000001000.00000 75 D21 0.00334 0.01720 0.000001000.00000 76 D22 -0.14393 0.22341 0.000001000.00000 77 D23 -0.02262 -0.09902 0.000001000.00000 78 D24 0.05311 0.00246 0.000001000.00000 79 D25 0.05344 0.02569 0.000001000.00000 80 D26 -0.09383 0.23190 0.000001000.00000 81 D27 0.02747 -0.09053 0.000001000.00000 82 D28 0.00871 0.00914 0.000001000.00000 83 D29 0.06992 -0.08315 0.000001000.00000 84 D30 0.09763 0.01888 0.000001000.00000 85 D31 -0.01258 -0.00915 0.000001000.00000 86 D32 0.04863 -0.10144 0.000001000.00000 87 D33 0.07634 0.00059 0.000001000.00000 88 D34 -0.02340 0.10192 0.000001000.00000 89 D35 0.03780 0.00963 0.000001000.00000 90 D36 0.06551 0.11165 0.000001000.00000 91 D37 0.04326 -0.27173 0.000001000.00000 92 D38 -0.08892 -0.08285 0.000001000.00000 93 D39 -0.12541 -0.02344 0.000001000.00000 94 D40 0.01381 -0.05193 0.000001000.00000 95 D41 -0.00246 -0.07720 0.000001000.00000 96 D42 0.04537 -0.01927 0.000001000.00000 97 D43 0.01902 -0.01350 0.000001000.00000 98 D44 0.22378 -0.05567 0.000001000.00000 99 D45 -0.01351 0.02970 0.000001000.00000 100 D46 -0.05655 0.17214 0.000001000.00000 101 D47 0.14821 0.12997 0.000001000.00000 102 D48 -0.08908 0.21535 0.000001000.00000 103 D49 -0.10120 -0.11354 0.000001000.00000 104 D50 0.10356 -0.15571 0.000001000.00000 105 D51 -0.13373 -0.07033 0.000001000.00000 106 D52 -0.07840 -0.02817 0.000001000.00000 107 D53 -0.00472 0.21598 0.000001000.00000 108 D54 0.07592 -0.01590 0.000001000.00000 109 D55 0.00209 -0.29976 0.000001000.00000 110 D56 0.14186 0.07230 0.000001000.00000 RFO step: Lambda0=1.307518833D-02 Lambda=-6.19967768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02605293 RMS(Int)= 0.00085361 Iteration 2 RMS(Cart)= 0.00068628 RMS(Int)= 0.00049820 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00049820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69653 0.01115 0.00000 -0.00067 -0.00054 2.69599 R2 3.20917 0.02094 0.00000 0.02508 0.02511 3.23428 R3 2.08375 0.00157 0.00000 0.00292 0.00292 2.08667 R4 2.11117 0.00288 0.00000 -0.00066 -0.00066 2.11051 R5 2.59215 0.00070 0.00000 0.02048 0.02057 2.61271 R6 2.08016 0.00015 0.00000 0.00084 0.00084 2.08100 R7 2.65344 0.00687 0.00000 -0.01478 -0.01483 2.63861 R8 2.08209 0.00050 0.00000 0.00232 0.00232 2.08441 R9 3.89209 0.03310 0.00000 0.20826 0.20802 4.10011 R10 2.07694 0.00053 0.00000 -0.00085 -0.00085 2.07609 R11 2.12782 0.00108 0.00000 -0.00984 -0.01009 2.11773 R12 2.84035 0.04670 0.00000 0.12234 0.12293 2.96328 R13 2.68362 0.01010 0.00000 -0.00363 -0.00369 2.67993 R14 2.16046 0.00057 0.00000 0.00109 0.00059 2.16105 R15 2.08912 -0.00138 0.00000 -0.00188 -0.00179 2.08733 R16 2.09815 0.00322 0.00000 0.00019 0.00019 2.09834 R17 2.09100 0.00262 0.00000 0.00150 0.00150 2.09250 R18 2.70882 0.03678 0.00000 0.09635 0.09645 2.80526 A1 1.78245 0.00848 0.00000 0.01723 0.01734 1.79978 A2 2.05891 -0.00359 0.00000 -0.00110 -0.00116 2.05776 A3 2.09673 -0.00729 0.00000 -0.01986 -0.02070 2.07604 A4 1.95944 -0.00658 0.00000 -0.02739 -0.02734 1.93210 A5 1.54879 0.01740 0.00000 0.04275 0.04314 1.59192 A6 1.93504 -0.00147 0.00000 -0.00043 -0.00023 1.93482 A7 2.12347 -0.00215 0.00000 -0.00117 -0.00124 2.12224 A8 2.07166 -0.00085 0.00000 -0.00368 -0.00367 2.06798 A9 2.06237 0.00253 0.00000 0.00269 0.00271 2.06509 A10 2.13238 -0.00156 0.00000 0.00369 0.00344 2.13582 A11 2.07369 0.00143 0.00000 -0.00284 -0.00273 2.07096 A12 2.06285 -0.00016 0.00000 -0.00217 -0.00206 2.06079 A13 1.70746 0.00559 0.00000 -0.01342 -0.01322 1.69424 A14 2.10846 -0.00072 0.00000 0.01091 0.01067 2.11914 A15 2.26375 0.00064 0.00000 -0.00659 -0.00740 2.25635 A16 1.49793 0.01057 0.00000 0.00280 0.00232 1.50025 A17 2.19307 -0.00512 0.00000 -0.00081 -0.00039 2.19269 A18 0.97447 0.00594 0.00000 -0.01811 -0.01902 0.95545 A19 1.89674 -0.00147 0.00000 0.00138 0.00187 1.89861 A20 1.89702 -0.00458 0.00000 0.02689 0.02638 1.92340 A21 1.51411 0.00098 0.00000 -0.05994 -0.05954 1.45457 A22 2.02825 -0.00463 0.00000 -0.02813 -0.02787 2.00038 A23 0.79738 0.00899 0.00000 -0.02463 -0.02559 0.77180 A24 1.52887 -0.00228 0.00000 -0.03166 -0.03198 1.49689 A25 1.99272 0.00059 0.00000 -0.00923 -0.01010 1.98262 A26 2.10908 -0.00194 0.00000 -0.00682 -0.00860 2.10048 A27 2.09182 0.00188 0.00000 -0.02532 -0.02763 2.06418 A28 1.83729 -0.00437 0.00000 -0.00011 -0.00003 1.83725 A29 1.60721 0.01625 0.00000 0.03401 0.03404 1.64124 A30 1.72296 0.00711 0.00000 0.00298 0.00305 1.72601 A31 2.07211 -0.00455 0.00000 -0.01439 -0.01468 2.05743 A32 2.05933 -0.00331 0.00000 -0.00230 -0.00241 2.05693 A33 2.03241 -0.00154 0.00000 -0.00180 -0.00217 2.03024 A34 2.21964 -0.01007 0.00000 0.04000 0.03969 2.25933 A35 1.76871 -0.00419 0.00000 0.06784 0.06751 1.83622 A36 1.45317 0.00742 0.00000 0.03632 0.03598 1.48916 D1 -1.13505 -0.00305 0.00000 -0.03347 -0.03341 -1.16846 D2 1.76050 -0.00489 0.00000 -0.04325 -0.04314 1.71735 D3 2.99147 0.00099 0.00000 -0.01101 -0.01102 2.98046 D4 -0.39616 -0.00085 0.00000 -0.02079 -0.02075 -0.41691 D5 0.53461 0.02076 0.00000 0.02232 0.02205 0.55666 D6 -2.85303 0.01892 0.00000 0.01254 0.01232 -2.84071 D7 1.17228 0.00093 0.00000 0.01679 0.01704 1.18931 D8 -0.93189 0.00113 0.00000 0.02050 0.02076 -0.91113 D9 -2.97673 -0.00125 0.00000 0.01548 0.01567 -2.96105 D10 -2.88871 -0.00154 0.00000 0.01119 0.01129 -2.87742 D11 1.29031 -0.00134 0.00000 0.01490 0.01502 1.30532 D12 -0.75453 -0.00373 0.00000 0.00988 0.00993 -0.74460 D13 -0.93240 0.00345 0.00000 0.02534 0.02497 -0.90743 D14 -3.03657 0.00365 0.00000 0.02905 0.02870 -3.00787 D15 1.20178 0.00126 0.00000 0.02403 0.02361 1.22539 D16 -0.01159 -0.00018 0.00000 -0.00211 -0.00215 -0.01374 D17 2.94595 -0.00204 0.00000 -0.01085 -0.01085 2.93509 D18 -2.90840 0.00211 0.00000 0.00848 0.00843 -2.89997 D19 0.04914 0.00024 0.00000 -0.00026 -0.00027 0.04887 D20 0.77696 -0.00024 0.00000 -0.00029 -0.00086 0.77611 D21 -3.06124 -0.00241 0.00000 -0.00605 -0.00605 -3.06729 D22 -0.12171 -0.01348 0.00000 0.03441 0.03456 -0.08716 D23 1.31423 -0.00336 0.00000 -0.04069 -0.04010 1.27413 D24 -2.18167 0.00145 0.00000 0.00847 0.00787 -2.17380 D25 0.26332 -0.00072 0.00000 0.00271 0.00267 0.26599 D26 -3.08034 -0.01179 0.00000 0.04317 0.04328 -3.03706 D27 -1.64440 -0.00167 0.00000 -0.03193 -0.03138 -1.67578 D28 -0.51232 -0.00021 0.00000 -0.00659 -0.00616 -0.51849 D29 1.21642 0.00794 0.00000 -0.00272 -0.00287 1.21356 D30 -2.66701 0.00457 0.00000 0.02678 0.02694 -2.64007 D31 -2.90858 -0.00081 0.00000 -0.00677 -0.00666 -2.91524 D32 -1.17983 0.00734 0.00000 -0.00289 -0.00336 -1.18320 D33 1.21993 0.00398 0.00000 0.02660 0.02644 1.24636 D34 1.81444 -0.00655 0.00000 0.00386 0.00427 1.81871 D35 -2.74000 0.00160 0.00000 0.00773 0.00757 -2.73243 D36 -0.34024 -0.00177 0.00000 0.03722 0.03737 -0.30287 D37 1.54230 0.00960 0.00000 -0.07451 -0.07424 1.46805 D38 -1.78227 -0.00039 0.00000 -0.03684 -0.03668 -1.81895 D39 0.11388 -0.00498 0.00000 -0.02858 -0.02834 0.08554 D40 -1.94282 0.00358 0.00000 0.00163 0.00128 -1.94155 D41 2.22576 0.00118 0.00000 -0.01415 -0.01450 2.21126 D42 0.32989 0.00265 0.00000 0.00319 0.00331 0.33320 D43 -0.39824 0.00338 0.00000 0.00723 0.00689 -0.39135 D44 1.36640 0.01851 0.00000 0.04255 0.04200 1.40840 D45 -2.29796 -0.00092 0.00000 0.00473 0.00430 -2.29366 D46 -1.28424 -0.00610 0.00000 0.04250 0.04304 -1.24120 D47 0.48040 0.00902 0.00000 0.07782 0.07815 0.55855 D48 3.09923 -0.01040 0.00000 0.04000 0.04045 3.13967 D49 1.41444 -0.00434 0.00000 -0.06024 -0.06000 1.35444 D50 -3.10411 0.01079 0.00000 -0.02492 -0.02489 -3.12900 D51 -0.48528 -0.00864 0.00000 -0.06274 -0.06259 -0.54787 D52 1.81146 -0.00508 0.00000 -0.03703 -0.03642 1.77504 D53 -0.89199 -0.00577 0.00000 0.05956 0.05917 -0.83281 D54 -1.86249 0.00652 0.00000 0.02040 0.02097 -1.84152 D55 0.81143 0.00798 0.00000 -0.08375 -0.08210 0.72933 D56 -0.52469 0.00269 0.00000 0.04329 0.04525 -0.47943 Item Value Threshold Converged? Maximum Force 0.046702 0.000450 NO RMS Force 0.009191 0.000300 NO Maximum Displacement 0.100858 0.001800 NO RMS Displacement 0.026483 0.001200 NO Predicted change in Energy=-1.659902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365888 0.472509 1.709889 2 6 0 -1.038371 0.254572 1.836009 3 6 0 -1.934836 1.306702 1.866453 4 6 0 -1.525886 2.639723 1.792641 5 6 0 -0.092036 2.390561 0.183441 6 6 0 0.519407 1.112109 0.129827 7 1 0 1.037538 -0.393069 1.847574 8 1 0 0.811518 1.395970 2.152555 9 1 0 -1.429770 -0.760492 1.665336 10 1 0 -3.011206 1.087613 1.765997 11 1 0 -2.244499 3.465297 1.887453 12 1 0 -0.488716 3.063934 1.778912 13 1 0 -0.048409 0.284427 -0.345040 14 1 0 1.621752 1.069460 0.034247 15 1 0 -1.230785 2.349653 0.280120 16 1 0 0.441023 3.245611 0.635994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426655 0.000000 3 C 2.452289 1.382589 0.000000 4 C 2.877928 2.434850 1.396293 0.000000 5 C 2.493725 2.861639 2.720881 2.169684 0.000000 6 C 1.711506 2.464365 3.012814 3.046601 1.418160 7 H 1.104218 2.174620 3.424118 3.971396 3.434222 8 H 1.116835 2.196606 2.762659 2.672062 2.383911 9 H 2.178684 1.101217 2.137482 3.403954 3.730239 10 H 3.433113 2.142647 1.103025 2.148472 3.567031 11 H 3.975227 3.430182 2.180795 1.098621 2.948188 12 H 2.729578 2.863197 2.277453 1.120654 1.776602 13 H 2.104698 2.395389 3.081291 3.507141 2.171865 14 H 2.177458 3.314611 4.007816 3.932595 2.169018 15 H 2.849084 2.616712 2.024819 1.568102 1.143577 16 H 2.974725 3.546118 3.304256 2.360860 1.104566 6 7 8 9 10 6 C 0.000000 7 H 2.341938 0.000000 8 H 2.063331 1.828868 0.000000 9 H 3.108651 2.501164 3.148187 0.000000 10 H 3.891385 4.311775 3.854573 2.434453 0.000000 11 H 4.033103 5.065605 3.700221 4.309340 2.501195 12 H 2.746892 3.779556 2.147632 3.940142 3.204523 13 H 1.110393 2.538866 2.865831 2.653606 3.725553 14 H 1.107303 2.401761 2.291358 3.914200 4.946068 15 H 2.148785 3.889053 2.930278 3.410487 2.640166 16 H 2.194124 3.881204 2.420412 4.539633 4.225132 11 12 13 14 15 11 H 0.000000 12 H 1.804341 0.000000 13 H 4.463718 3.525721 0.000000 14 H 4.911447 3.387605 1.884032 0.000000 15 H 2.203587 1.818582 2.460488 3.136291 0.000000 16 H 2.970933 1.484480 3.157623 2.547912 1.929852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926238 0.872596 0.586193 2 6 0 0.229302 1.338044 -0.109098 3 6 0 1.367449 0.561487 -0.223704 4 6 0 1.464383 -0.711100 0.342652 5 6 0 -0.488935 -1.427124 -0.273295 6 6 0 -1.476878 -0.417019 -0.395102 7 1 0 -1.740501 1.593876 0.775998 8 1 0 -0.793211 0.185085 1.456223 9 1 0 0.129773 2.218753 -0.762646 10 1 0 2.153993 0.876690 -0.929862 11 1 0 2.399288 -1.286614 0.301367 12 1 0 0.736493 -1.251978 1.001054 13 1 0 -1.486506 0.190549 -1.324478 14 1 0 -2.458106 -0.592228 0.087199 15 1 0 0.493827 -1.172048 -0.799492 16 1 0 -0.449553 -2.063379 0.628755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9862910 3.9169571 2.5726313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0040054660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999333 0.003730 -0.007317 0.035574 Ang= 4.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.203047296988 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003680184 0.020404071 -0.009552468 2 6 -0.006088380 -0.000811933 0.003767237 3 6 0.005208219 -0.003092525 0.012410481 4 6 -0.012336692 0.002271106 0.031372060 5 6 0.006388221 -0.011883310 -0.026308116 6 6 -0.002036224 -0.017047261 0.027345813 7 1 -0.001772550 -0.002987832 -0.003645304 8 1 -0.001992645 -0.007465192 0.022372190 9 1 0.001786855 -0.000965012 0.005861467 10 1 -0.000426309 0.000632973 0.006590206 11 1 -0.004799013 -0.002687726 -0.008235110 12 1 -0.012842557 -0.004295844 0.054572221 13 1 0.004964705 0.005895954 -0.021474252 14 1 0.000989509 0.002668925 -0.011288940 15 1 0.006533857 0.016368913 -0.055964124 16 1 0.012742820 0.002994694 -0.027823362 ------------------------------------------------------------------- Cartesian Forces: Max 0.055964124 RMS 0.016326005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039285735 RMS 0.007440164 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00549 0.01282 0.01997 0.02062 0.02093 Eigenvalues --- 0.02355 0.02613 0.03343 0.03802 0.04550 Eigenvalues --- 0.04896 0.05638 0.05844 0.06476 0.07576 Eigenvalues --- 0.08212 0.08543 0.09003 0.09435 0.09998 Eigenvalues --- 0.10860 0.12693 0.14831 0.15798 0.15985 Eigenvalues --- 0.18190 0.19291 0.26548 0.30624 0.32272 Eigenvalues --- 0.32456 0.32625 0.32630 0.33042 0.33140 Eigenvalues --- 0.33485 0.33507 0.34924 0.37702 0.40196 Eigenvalues --- 0.45865 0.516311000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 D55 D22 D26 1 0.39751 -0.28839 -0.26692 0.23547 0.22882 A35 D48 A34 A21 D53 1 0.22689 0.22044 0.22033 -0.21788 0.19480 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06863 -0.03562 -0.01634 -0.00549 2 R2 0.13867 0.07891 0.00793 0.01282 3 R3 0.00685 -0.00195 0.00069 0.01997 4 R4 0.01349 -0.01100 -0.00023 0.02062 5 R5 -0.05281 0.02690 0.00348 0.02093 6 R6 -0.00301 -0.00358 0.00098 0.02355 7 R7 0.04712 -0.05870 0.00571 0.02613 8 R8 -0.00214 -0.00060 0.01054 0.03343 9 R9 0.31815 0.39751 -0.02149 0.03802 10 R10 0.00415 -0.00306 -0.00077 0.04550 11 R11 -0.00448 0.01566 0.03916 0.04896 12 R12 0.45087 0.03871 -0.00902 0.05638 13 R13 0.07873 -0.04917 0.01284 0.05844 14 R14 0.00579 0.03100 0.01863 0.06476 15 R15 0.01443 0.00101 0.04104 0.07576 16 R16 0.01656 -0.00718 0.00173 0.08212 17 R17 0.01495 -0.00395 0.00580 0.08543 18 R18 0.34873 -0.04090 0.00878 0.09003 19 A1 0.09521 0.01703 -0.00066 0.09435 20 A2 -0.04579 0.01322 0.00423 0.09998 21 A3 -0.08622 0.03178 0.00338 0.10860 22 A4 -0.04965 -0.04137 0.01924 0.12693 23 A5 0.20695 -0.04690 -0.00468 0.14831 24 A6 -0.03608 0.00130 0.00232 0.15798 25 A7 -0.02300 0.02239 -0.00239 0.15985 26 A8 -0.01440 0.00144 0.00921 0.18190 27 A9 0.02290 -0.02288 -0.00583 0.19291 28 A10 -0.02547 0.00560 -0.00268 0.26548 29 A11 0.02925 -0.01812 0.00296 0.30624 30 A12 -0.01172 0.01394 0.00556 0.32272 31 A13 0.07647 -0.05268 -0.00239 0.32456 32 A14 -0.01847 0.02342 -0.00101 0.32625 33 A15 0.05140 -0.00416 -0.00046 0.32630 34 A16 0.11288 -0.06557 -0.00492 0.33042 35 A17 -0.04477 0.03880 -0.00110 0.33140 36 A18 0.06356 -0.13943 -0.00001 0.33485 37 A19 -0.04776 0.00584 -0.00148 0.33507 38 A20 -0.03711 0.13214 0.01945 0.34924 39 A21 0.02147 -0.21788 0.00042 0.37702 40 A22 -0.09176 -0.00902 0.00215 0.40196 41 A23 0.08558 -0.14166 -0.00151 0.45865 42 A24 -0.01917 -0.07831 0.01401 0.51631 43 A25 -0.03677 -0.05179 0.000001000.00000 44 A26 -0.05246 0.04842 0.000001000.00000 45 A27 0.05438 -0.11310 0.000001000.00000 46 A28 -0.01760 -0.03724 0.000001000.00000 47 A29 0.18921 -0.03601 0.000001000.00000 48 A30 0.05576 -0.03345 0.000001000.00000 49 A31 -0.03983 0.02529 0.000001000.00000 50 A32 -0.04794 0.03175 0.000001000.00000 51 A33 -0.03408 0.00056 0.000001000.00000 52 A34 -0.06813 0.22033 0.000001000.00000 53 A35 -0.04923 0.22689 0.000001000.00000 54 A36 0.07224 0.04408 0.000001000.00000 55 D1 -0.02853 -0.07877 0.000001000.00000 56 D2 -0.09040 -0.07791 0.000001000.00000 57 D3 -0.01041 -0.04682 0.000001000.00000 58 D4 -0.07229 -0.04596 0.000001000.00000 59 D5 0.24617 -0.11407 0.000001000.00000 60 D6 0.18430 -0.11321 0.000001000.00000 61 D7 0.03406 0.02711 0.000001000.00000 62 D8 0.01305 0.02206 0.000001000.00000 63 D9 -0.00129 0.03454 0.000001000.00000 64 D10 0.01159 0.03036 0.000001000.00000 65 D11 -0.00942 0.02532 0.000001000.00000 66 D12 -0.02376 0.03779 0.000001000.00000 67 D13 0.05014 0.00457 0.000001000.00000 68 D14 0.02912 -0.00047 0.000001000.00000 69 D15 0.01479 0.01200 0.000001000.00000 70 D16 -0.00462 -0.00373 0.000001000.00000 71 D17 -0.05416 0.00634 0.000001000.00000 72 D18 0.06241 -0.00802 0.000001000.00000 73 D19 0.01288 0.00206 0.000001000.00000 74 D20 -0.00332 -0.00843 0.000001000.00000 75 D21 -0.00320 0.01309 0.000001000.00000 76 D22 -0.13885 0.23547 0.000001000.00000 77 D23 -0.02719 -0.10584 0.000001000.00000 78 D24 0.04162 -0.01508 0.000001000.00000 79 D25 0.04174 0.00644 0.000001000.00000 80 D26 -0.09391 0.22882 0.000001000.00000 81 D27 0.01775 -0.11249 0.000001000.00000 82 D28 0.00834 0.00336 0.000001000.00000 83 D29 0.06862 -0.10583 0.000001000.00000 84 D30 0.09422 -0.01043 0.000001000.00000 85 D31 -0.01097 -0.00766 0.000001000.00000 86 D32 0.04930 -0.11685 0.000001000.00000 87 D33 0.07490 -0.02145 0.000001000.00000 88 D34 -0.02172 0.11412 0.000001000.00000 89 D35 0.03855 0.00494 0.000001000.00000 90 D36 0.06415 0.10033 0.000001000.00000 91 D37 0.03440 -0.28839 0.000001000.00000 92 D38 -0.08685 -0.08662 0.000001000.00000 93 D39 -0.11892 -0.01668 0.000001000.00000 94 D40 0.02096 -0.07288 0.000001000.00000 95 D41 0.00227 -0.09194 0.000001000.00000 96 D42 0.04545 -0.02137 0.000001000.00000 97 D43 0.02135 -0.00110 0.000001000.00000 98 D44 0.22187 -0.05675 0.000001000.00000 99 D45 -0.01291 0.04925 0.000001000.00000 100 D46 -0.04929 0.17008 0.000001000.00000 101 D47 0.15123 0.11443 0.000001000.00000 102 D48 -0.08355 0.22044 0.000001000.00000 103 D49 -0.09522 -0.08074 0.000001000.00000 104 D50 0.10530 -0.13639 0.000001000.00000 105 D51 -0.12948 -0.03039 0.000001000.00000 106 D52 -0.07808 0.00352 0.000001000.00000 107 D53 0.00203 0.19480 0.000001000.00000 108 D54 0.07559 -0.02640 0.000001000.00000 109 D55 -0.00203 -0.26692 0.000001000.00000 110 D56 0.14062 0.07082 0.000001000.00000 RFO step: Lambda0=1.382500748D-02 Lambda=-4.84151856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.02668127 RMS(Int)= 0.00075172 Iteration 2 RMS(Cart)= 0.00063450 RMS(Int)= 0.00047165 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00047165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69599 0.00322 0.00000 -0.01450 -0.01433 2.68166 R2 3.23428 0.01602 0.00000 0.03191 0.03202 3.26630 R3 2.08667 0.00081 0.00000 0.00108 0.00108 2.08775 R4 2.11051 0.00190 0.00000 -0.00147 -0.00147 2.10904 R5 2.61271 -0.00330 0.00000 0.00799 0.00811 2.62083 R6 2.08100 -0.00065 0.00000 -0.00207 -0.00207 2.07893 R7 2.63861 0.00060 0.00000 -0.02534 -0.02539 2.61322 R8 2.08441 -0.00031 0.00000 -0.00038 -0.00038 2.08403 R9 4.10011 0.02607 0.00000 0.20671 0.20615 4.30626 R10 2.07609 0.00041 0.00000 -0.00071 -0.00071 2.07538 R11 2.11773 -0.00008 0.00000 -0.00874 -0.00878 2.10894 R12 2.96328 0.03929 0.00000 0.12522 0.12580 3.08908 R13 2.67993 0.00260 0.00000 -0.01676 -0.01684 2.66309 R14 2.16105 -0.00245 0.00000 -0.00573 -0.00617 2.15488 R15 2.08733 -0.00110 0.00000 -0.00165 -0.00154 2.08579 R16 2.09834 0.00225 0.00000 -0.00010 -0.00010 2.09824 R17 2.09250 0.00186 0.00000 0.00109 0.00109 2.09359 R18 2.80526 0.03113 0.00000 0.09123 0.09145 2.89672 A1 1.79978 0.00690 0.00000 0.01794 0.01805 1.81784 A2 2.05776 -0.00287 0.00000 -0.00161 -0.00158 2.05617 A3 2.07604 -0.00630 0.00000 -0.01134 -0.01189 2.06415 A4 1.93210 -0.00570 0.00000 -0.02980 -0.02983 1.90227 A5 1.59192 0.01388 0.00000 0.02989 0.03005 1.62197 A6 1.93482 -0.00087 0.00000 0.00083 0.00108 1.93589 A7 2.12224 -0.00122 0.00000 0.00152 0.00153 2.12377 A8 2.06798 -0.00034 0.00000 0.00138 0.00135 2.06933 A9 2.06509 0.00134 0.00000 -0.00284 -0.00283 2.06226 A10 2.13582 -0.00079 0.00000 0.00400 0.00379 2.13961 A11 2.07096 0.00022 0.00000 -0.00820 -0.00811 2.06285 A12 2.06079 0.00045 0.00000 0.00458 0.00470 2.06548 A13 1.69424 0.00352 0.00000 -0.01883 -0.01865 1.67559 A14 2.11914 -0.00045 0.00000 0.00830 0.00806 2.12720 A15 2.25635 0.00035 0.00000 -0.00477 -0.00629 2.25006 A16 1.50025 0.00772 0.00000 -0.00792 -0.00812 1.49213 A17 2.19269 -0.00361 0.00000 0.00524 0.00564 2.19832 A18 0.95545 0.00563 0.00000 -0.02403 -0.02486 0.93060 A19 1.89861 -0.00093 0.00000 0.00260 0.00332 1.90193 A20 1.92340 -0.00366 0.00000 0.03379 0.03319 1.95659 A21 1.45457 0.00170 0.00000 -0.06484 -0.06439 1.39018 A22 2.00038 -0.00339 0.00000 -0.01883 -0.01855 1.98183 A23 0.77180 0.00777 0.00000 -0.02602 -0.02700 0.74480 A24 1.49689 -0.00179 0.00000 -0.03120 -0.03128 1.46560 A25 1.98262 0.00088 0.00000 -0.01200 -0.01242 1.97019 A26 2.10048 -0.00185 0.00000 -0.00096 -0.00201 2.09847 A27 2.06418 0.00201 0.00000 -0.03017 -0.03220 2.03199 A28 1.83725 -0.00383 0.00000 -0.01028 -0.01027 1.82699 A29 1.64124 0.01283 0.00000 0.02573 0.02569 1.66693 A30 1.72601 0.00605 0.00000 0.00183 0.00189 1.72790 A31 2.05743 -0.00375 0.00000 -0.00754 -0.00754 2.04989 A32 2.05693 -0.00228 0.00000 0.00376 0.00377 2.06070 A33 2.03024 -0.00202 0.00000 -0.00556 -0.00570 2.02454 A34 2.25933 -0.00943 0.00000 0.04400 0.04385 2.30319 A35 1.83622 -0.00398 0.00000 0.06834 0.06806 1.90428 A36 1.48916 0.00600 0.00000 0.03244 0.03197 1.52113 D1 -1.16846 -0.00280 0.00000 -0.03994 -0.03998 -1.20844 D2 1.71735 -0.00356 0.00000 -0.04012 -0.04014 1.67722 D3 2.98046 0.00094 0.00000 -0.01452 -0.01458 2.96588 D4 -0.41691 0.00017 0.00000 -0.01471 -0.01474 -0.43165 D5 0.55666 0.01577 0.00000 0.00260 0.00248 0.55913 D6 -2.84071 0.01500 0.00000 0.00241 0.00231 -2.83840 D7 1.18931 0.00055 0.00000 0.01418 0.01428 1.20360 D8 -0.91113 0.00088 0.00000 0.01549 0.01571 -0.89542 D9 -2.96105 -0.00076 0.00000 0.01542 0.01556 -2.94550 D10 -2.87742 -0.00174 0.00000 0.00669 0.00670 -2.87072 D11 1.30532 -0.00142 0.00000 0.00800 0.00812 1.31344 D12 -0.74460 -0.00306 0.00000 0.00793 0.00797 -0.73663 D13 -0.90743 0.00209 0.00000 0.01468 0.01435 -0.89307 D14 -3.00787 0.00241 0.00000 0.01599 0.01578 -2.99209 D15 1.22539 0.00078 0.00000 0.01591 0.01562 1.24102 D16 -0.01374 -0.00028 0.00000 -0.00055 -0.00060 -0.01434 D17 2.93509 -0.00097 0.00000 0.00227 0.00222 2.93731 D18 -2.89997 0.00073 0.00000 -0.00096 -0.00103 -2.90100 D19 0.04887 0.00003 0.00000 0.00186 0.00179 0.05066 D20 0.77611 -0.00012 0.00000 -0.00154 -0.00214 0.77396 D21 -3.06729 -0.00206 0.00000 -0.00673 -0.00679 -3.07408 D22 -0.08716 -0.01123 0.00000 0.04778 0.04780 -0.03936 D23 1.27413 -0.00251 0.00000 -0.04307 -0.04242 1.23171 D24 -2.17380 0.00059 0.00000 -0.00299 -0.00362 -2.17742 D25 0.26599 -0.00135 0.00000 -0.00818 -0.00827 0.25772 D26 -3.03706 -0.01052 0.00000 0.04632 0.04632 -2.99075 D27 -1.67578 -0.00180 0.00000 -0.04452 -0.04390 -1.71968 D28 -0.51849 0.00001 0.00000 -0.00707 -0.00678 -0.52527 D29 1.21356 0.00688 0.00000 -0.01417 -0.01437 1.19918 D30 -2.64007 0.00362 0.00000 0.01301 0.01311 -2.62696 D31 -2.91524 -0.00002 0.00000 -0.00262 -0.00255 -2.91779 D32 -1.18320 0.00685 0.00000 -0.00973 -0.01015 -1.19334 D33 1.24636 0.00359 0.00000 0.01746 0.01734 1.26370 D34 1.81871 -0.00542 0.00000 0.01505 0.01535 1.83406 D35 -2.73243 0.00145 0.00000 0.00794 0.00776 -2.72467 D36 -0.30287 -0.00181 0.00000 0.03513 0.03524 -0.26763 D37 1.46805 0.00813 0.00000 -0.08852 -0.08846 1.37960 D38 -1.81895 -0.00011 0.00000 -0.03890 -0.03897 -1.85793 D39 0.08554 -0.00343 0.00000 -0.02394 -0.02393 0.06161 D40 -1.94155 0.00408 0.00000 -0.00616 -0.00697 -1.94852 D41 2.21126 0.00209 0.00000 -0.01697 -0.01758 2.19368 D42 0.33320 0.00247 0.00000 0.00308 0.00323 0.33644 D43 -0.39135 0.00320 0.00000 0.01073 0.01046 -0.38089 D44 1.40840 0.01478 0.00000 0.03235 0.03201 1.44041 D45 -2.29366 -0.00064 0.00000 0.01342 0.01310 -2.28056 D46 -1.24120 -0.00505 0.00000 0.04580 0.04628 -1.19492 D47 0.55855 0.00653 0.00000 0.06743 0.06783 0.62637 D48 3.13967 -0.00889 0.00000 0.04849 0.04891 -3.09460 D49 1.35444 -0.00246 0.00000 -0.04281 -0.04279 1.31166 D50 -3.12900 0.00912 0.00000 -0.02118 -0.02124 3.13295 D51 -0.54787 -0.00630 0.00000 -0.04012 -0.04015 -0.58802 D52 1.77504 -0.00396 0.00000 -0.02191 -0.02122 1.75382 D53 -0.83281 -0.00520 0.00000 0.05502 0.05434 -0.77847 D54 -1.84152 0.00513 0.00000 0.00990 0.01060 -1.83092 D55 0.72933 0.00742 0.00000 -0.07669 -0.07505 0.65429 D56 -0.47943 0.00174 0.00000 0.04173 0.04359 -0.43585 Item Value Threshold Converged? Maximum Force 0.039286 0.000450 NO RMS Force 0.007440 0.000300 NO Maximum Displacement 0.092654 0.001800 NO RMS Displacement 0.027092 0.001200 NO Predicted change in Energy=-1.066088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354110 0.491062 1.711147 2 6 0 -1.041328 0.266587 1.838157 3 6 0 -1.946438 1.316241 1.887569 4 6 0 -1.554144 2.641200 1.833838 5 6 0 -0.056675 2.377772 0.136485 6 6 0 0.539558 1.101265 0.104660 7 1 0 1.029621 -0.372374 1.848002 8 1 0 0.785492 1.411458 2.171973 9 1 0 -1.430119 -0.745959 1.654138 10 1 0 -3.019928 1.083629 1.788938 11 1 0 -2.274328 3.463964 1.936484 12 1 0 -0.523280 3.065631 1.782422 13 1 0 -0.028362 0.283174 -0.386309 14 1 0 1.642928 1.043145 0.023458 15 1 0 -1.188323 2.335402 0.270249 16 1 0 0.463823 3.222385 0.620197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419073 0.000000 3 C 2.450422 1.386881 0.000000 4 C 2.877426 2.429359 1.382858 0.000000 5 C 2.491582 2.884844 2.786457 2.278775 0.000000 6 C 1.728450 2.490160 3.066782 3.121706 1.409247 7 H 1.104792 2.167302 3.421975 3.969593 3.416523 8 H 1.116055 2.181612 2.748344 2.664676 2.405456 9 H 2.171853 1.100123 2.138631 3.394189 3.734610 10 H 3.426561 2.141223 1.102822 2.139291 3.631290 11 H 3.974621 3.428291 2.173159 1.098245 3.055780 12 H 2.720901 2.847126 2.257610 1.116005 1.843903 13 H 2.142154 2.444304 3.149089 3.580133 2.159040 14 H 2.194116 3.331877 4.053769 4.006561 2.163945 15 H 2.803012 2.599988 2.056490 1.634671 1.140313 16 H 2.943185 3.533503 3.324000 2.425468 1.103752 6 7 8 9 10 6 C 0.000000 7 H 2.334740 0.000000 8 H 2.104871 1.829374 0.000000 9 H 3.113318 2.495490 3.135528 0.000000 10 H 3.937898 4.303752 3.838673 2.427562 0.000000 11 H 4.105591 5.063733 3.691983 4.303006 2.498737 12 H 2.793429 3.773020 2.144977 3.920081 3.187731 13 H 1.110340 2.557580 2.912076 2.680945 3.784428 14 H 1.107880 2.389310 2.342428 3.911986 4.986059 15 H 2.129809 3.839353 2.892434 3.386503 2.688518 16 H 2.184185 3.840563 2.406436 4.517057 4.251676 11 12 13 14 15 11 H 0.000000 12 H 1.802380 0.000000 13 H 4.534000 3.562360 0.000000 14 H 4.986475 3.446283 1.881136 0.000000 15 H 2.286788 1.806152 2.447083 3.121990 0.000000 16 H 3.047694 1.532876 3.145514 2.548623 1.907561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845053 0.917890 0.596382 2 6 0 0.314721 1.313415 -0.119335 3 6 0 1.416580 0.479708 -0.238828 4 6 0 1.467181 -0.775383 0.339516 5 6 0 -0.634169 -1.406394 -0.276090 6 6 0 -1.538076 -0.330060 -0.378235 7 1 0 -1.613573 1.685721 0.797325 8 1 0 -0.718890 0.240964 1.474695 9 1 0 0.249375 2.186212 -0.785837 10 1 0 2.202088 0.754846 -0.962357 11 1 0 2.368644 -1.400756 0.290370 12 1 0 0.708361 -1.282490 0.981780 13 1 0 -1.532040 0.255647 -1.321509 14 1 0 -2.518292 -0.422501 0.129729 15 1 0 0.362807 -1.198389 -0.789011 16 1 0 -0.595591 -2.014311 0.644353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0273443 3.7713936 2.5255414 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5296949556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 0.002182 -0.007969 0.031073 Ang= 3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.192433266700 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854011 0.013669414 -0.000523905 2 6 0.001378764 -0.004912121 0.000141428 3 6 0.001089153 0.001958308 0.008852368 4 6 -0.010727689 0.005898481 0.025129365 5 6 0.001822925 -0.015486230 -0.012525884 6 6 -0.001181061 -0.008858817 0.015942270 7 1 -0.001295294 -0.002839025 -0.003966134 8 1 -0.001226043 -0.006272835 0.016980974 9 1 0.001199210 -0.001755782 0.005422559 10 1 -0.001126776 0.000263564 0.007024712 11 1 -0.005207945 -0.002722969 -0.007217542 12 1 -0.010738497 -0.003778443 0.047481972 13 1 0.005206565 0.004058390 -0.016403657 14 1 0.000757056 0.001387180 -0.008951006 15 1 0.007174002 0.015685340 -0.051555445 16 1 0.012021621 0.003705545 -0.025832075 ------------------------------------------------------------------- Cartesian Forces: Max 0.051555445 RMS 0.013616055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034042274 RMS 0.006280596 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00348 0.01225 0.01915 0.02023 0.02084 Eigenvalues --- 0.02354 0.02599 0.03298 0.03948 0.04540 Eigenvalues --- 0.04865 0.05673 0.05864 0.06591 0.07498 Eigenvalues --- 0.08232 0.08503 0.09020 0.09461 0.10063 Eigenvalues --- 0.10916 0.12619 0.14826 0.15800 0.16058 Eigenvalues --- 0.18025 0.19421 0.26957 0.30603 0.32349 Eigenvalues --- 0.32457 0.32625 0.32630 0.33040 0.33140 Eigenvalues --- 0.33485 0.33509 0.34909 0.37839 0.40261 Eigenvalues --- 0.45988 0.515661000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 D22 D55 D26 1 0.39788 -0.33210 0.23703 -0.22828 0.22176 A21 A34 D48 A35 D53 1 -0.21472 0.21060 0.20450 0.20281 0.15679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06334 -0.03837 -0.01208 -0.00348 2 R2 0.13305 0.11468 0.01080 0.01225 3 R3 0.00705 0.00020 0.00003 0.01915 4 R4 0.01248 -0.01013 0.00318 0.02023 5 R5 -0.04845 0.05801 0.00521 0.02084 6 R6 -0.00335 0.00097 0.00224 0.02354 7 R7 0.03932 -0.04860 0.00613 0.02599 8 R8 -0.00219 0.00314 0.00644 0.03298 9 R9 0.33710 0.39788 -0.01328 0.03948 10 R10 0.00423 -0.00043 -0.00385 0.04540 11 R11 -0.00999 0.01539 0.03756 0.04865 12 R12 0.46257 0.10256 -0.00729 0.05673 13 R13 0.07223 -0.04652 0.01033 0.05864 14 R14 -0.00101 0.01536 0.01490 0.06591 15 R15 0.01343 0.00156 0.03405 0.07498 16 R16 0.01577 -0.00660 -0.00229 0.08232 17 R17 0.01458 -0.00357 0.00331 0.08503 18 R18 0.36228 -0.00554 0.00367 0.09020 19 A1 0.09615 0.00848 0.00023 0.09461 20 A2 -0.04524 0.02170 -0.00346 0.10063 21 A3 -0.09087 0.03733 0.00192 0.10916 22 A4 -0.05316 -0.05072 -0.01361 0.12619 23 A5 0.20510 -0.05363 -0.00382 0.14826 24 A6 -0.03272 0.00506 0.00168 0.15800 25 A7 -0.01977 0.02554 -0.00252 0.16058 26 A8 -0.01399 0.00112 0.00568 0.18025 27 A9 0.02105 -0.02382 -0.00410 0.19421 28 A10 -0.02393 0.01182 -0.00192 0.26957 29 A11 0.02689 -0.02106 -0.00069 0.30603 30 A12 -0.00980 0.01208 0.00324 0.32349 31 A13 0.06948 -0.06189 -0.00266 0.32457 32 A14 -0.01741 0.01974 -0.00095 0.32625 33 A15 0.05470 0.00056 -0.00035 0.32630 34 A16 0.10358 -0.07450 -0.00519 0.33040 35 A17 -0.04009 0.04822 -0.00120 0.33140 36 A18 0.06045 -0.13429 -0.00006 0.33485 37 A19 -0.04628 -0.00288 -0.00057 0.33509 38 A20 -0.03440 0.13565 0.01764 0.34909 39 A21 0.02167 -0.21472 -0.00174 0.37839 40 A22 -0.08783 0.00948 0.00018 0.40261 41 A23 0.08113 -0.11935 0.00507 0.45988 42 A24 -0.02216 -0.07095 0.01081 0.51566 43 A25 -0.03664 -0.04664 0.000001000.00000 44 A26 -0.05447 0.05763 0.000001000.00000 45 A27 0.04961 -0.10958 0.000001000.00000 46 A28 -0.01387 -0.03915 0.000001000.00000 47 A29 0.18447 -0.05040 0.000001000.00000 48 A30 0.05330 -0.04016 0.000001000.00000 49 A31 -0.04062 0.03068 0.000001000.00000 50 A32 -0.04620 0.04410 0.000001000.00000 51 A33 -0.03704 -0.00287 0.000001000.00000 52 A34 -0.07002 0.21060 0.000001000.00000 53 A35 -0.04775 0.20281 0.000001000.00000 54 A36 0.07189 0.03967 0.000001000.00000 55 D1 -0.02979 -0.08226 0.000001000.00000 56 D2 -0.08409 -0.07304 0.000001000.00000 57 D3 -0.00753 -0.03683 0.000001000.00000 58 D4 -0.06183 -0.02761 0.000001000.00000 59 D5 0.23923 -0.12753 0.000001000.00000 60 D6 0.18493 -0.11832 0.000001000.00000 61 D7 0.03171 0.01211 0.000001000.00000 62 D8 0.01240 0.00785 0.000001000.00000 63 D9 -0.00180 0.03001 0.000001000.00000 64 D10 0.00630 0.01452 0.000001000.00000 65 D11 -0.01302 0.01026 0.000001000.00000 66 D12 -0.02722 0.03242 0.000001000.00000 67 D13 0.04159 -0.01166 0.000001000.00000 68 D14 0.02228 -0.01592 0.000001000.00000 69 D15 0.00808 0.00624 0.000001000.00000 70 D16 -0.00385 0.01298 0.000001000.00000 71 D17 -0.04680 0.03165 0.000001000.00000 72 D18 0.05515 0.00032 0.000001000.00000 73 D19 0.01221 0.01899 0.000001000.00000 74 D20 -0.00944 -0.01750 0.000001000.00000 75 D21 -0.00901 0.00435 0.000001000.00000 76 D22 -0.13213 0.23703 0.000001000.00000 77 D23 -0.03147 -0.11297 0.000001000.00000 78 D24 0.02977 -0.03278 0.000001000.00000 79 D25 0.03021 -0.01093 0.000001000.00000 80 D26 -0.09291 0.22176 0.000001000.00000 81 D27 0.00775 -0.12824 0.000001000.00000 82 D28 0.00817 -0.00086 0.000001000.00000 83 D29 0.06584 -0.11320 0.000001000.00000 84 D30 0.08959 -0.03400 0.000001000.00000 85 D31 -0.00927 -0.00357 0.000001000.00000 86 D32 0.04840 -0.11591 0.000001000.00000 87 D33 0.07215 -0.03670 0.000001000.00000 88 D34 -0.01849 0.13938 0.000001000.00000 89 D35 0.03917 0.02704 0.000001000.00000 90 D36 0.06293 0.10624 0.000001000.00000 91 D37 0.02341 -0.33210 0.000001000.00000 92 D38 -0.08653 -0.12212 0.000001000.00000 93 D39 -0.11330 -0.04247 0.000001000.00000 94 D40 0.02567 -0.07998 0.000001000.00000 95 D41 0.00568 -0.09198 0.000001000.00000 96 D42 0.04530 0.00008 0.000001000.00000 97 D43 0.02424 0.01055 0.000001000.00000 98 D44 0.22029 -0.06101 0.000001000.00000 99 D45 -0.01068 0.06499 0.000001000.00000 100 D46 -0.04312 0.15007 0.000001000.00000 101 D47 0.15292 0.07850 0.000001000.00000 102 D48 -0.07804 0.20450 0.000001000.00000 103 D49 -0.08785 -0.04371 0.000001000.00000 104 D50 0.10819 -0.11527 0.000001000.00000 105 D51 -0.12277 0.01072 0.000001000.00000 106 D52 -0.07503 0.03469 0.000001000.00000 107 D53 0.00669 0.15679 0.000001000.00000 108 D54 0.07348 -0.05247 0.000001000.00000 109 D55 -0.00419 -0.22828 0.000001000.00000 110 D56 0.13977 0.09932 0.000001000.00000 RFO step: Lambda0=1.046672566D-02 Lambda=-3.94311958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.02678189 RMS(Int)= 0.00064660 Iteration 2 RMS(Cart)= 0.00050091 RMS(Int)= 0.00043170 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00043170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68166 0.00094 0.00000 -0.01634 -0.01616 2.66550 R2 3.26630 0.01698 0.00000 0.04928 0.04923 3.31553 R3 2.08775 0.00094 0.00000 0.00216 0.00216 2.08991 R4 2.10904 0.00136 0.00000 -0.00133 -0.00133 2.10771 R5 2.62083 0.00486 0.00000 0.02718 0.02738 2.64820 R6 2.07893 0.00029 0.00000 0.00088 0.00088 2.07982 R7 2.61322 0.00175 0.00000 -0.01824 -0.01819 2.59503 R8 2.08403 0.00041 0.00000 0.00196 0.00196 2.08599 R9 4.30626 0.02090 0.00000 0.19645 0.19594 4.50220 R10 2.07538 0.00070 0.00000 0.00082 0.00082 2.07620 R11 2.10894 -0.00041 0.00000 -0.00881 -0.00871 2.10024 R12 3.08908 0.03404 0.00000 0.14518 0.14566 3.23474 R13 2.66309 0.00233 0.00000 -0.01506 -0.01523 2.64786 R14 2.15488 -0.00402 0.00000 -0.01422 -0.01479 2.14009 R15 2.08579 -0.00045 0.00000 -0.00120 -0.00111 2.08468 R16 2.09824 0.00160 0.00000 -0.00020 -0.00020 2.09804 R17 2.09359 0.00134 0.00000 0.00090 0.00090 2.09449 R18 2.89672 0.02637 0.00000 0.09983 0.10019 2.99691 A1 1.81784 0.00435 0.00000 0.01038 0.01057 1.82841 A2 2.05617 -0.00178 0.00000 0.00406 0.00406 2.06024 A3 2.06415 -0.00494 0.00000 -0.00677 -0.00709 2.05706 A4 1.90227 -0.00410 0.00000 -0.03226 -0.03231 1.86997 A5 1.62197 0.01056 0.00000 0.02122 0.02122 1.64319 A6 1.93589 -0.00060 0.00000 0.00318 0.00341 1.93931 A7 2.12377 -0.00128 0.00000 0.00311 0.00306 2.12683 A8 2.06933 0.00011 0.00000 0.00164 0.00169 2.07102 A9 2.06226 0.00107 0.00000 -0.00349 -0.00348 2.05878 A10 2.13961 -0.00034 0.00000 0.00812 0.00791 2.14752 A11 2.06285 0.00004 0.00000 -0.00998 -0.00987 2.05298 A12 2.06548 0.00024 0.00000 0.00321 0.00327 2.06876 A13 1.67559 0.00206 0.00000 -0.02452 -0.02410 1.65148 A14 2.12720 -0.00038 0.00000 0.00569 0.00547 2.13267 A15 2.25006 0.00050 0.00000 -0.00018 -0.00199 2.24807 A16 1.49213 0.00553 0.00000 -0.01451 -0.01452 1.47760 A17 2.19832 -0.00238 0.00000 0.01167 0.01187 2.21019 A18 0.93060 0.00531 0.00000 -0.02145 -0.02215 0.90844 A19 1.90193 -0.00069 0.00000 -0.00105 -0.00026 1.90167 A20 1.95659 -0.00290 0.00000 0.03470 0.03404 1.99063 A21 1.39018 0.00230 0.00000 -0.06025 -0.05953 1.33064 A22 1.98183 -0.00146 0.00000 -0.00756 -0.00719 1.97464 A23 0.74480 0.00703 0.00000 -0.01600 -0.01687 0.72793 A24 1.46560 -0.00142 0.00000 -0.02568 -0.02575 1.43986 A25 1.97019 0.00181 0.00000 -0.00734 -0.00723 1.96296 A26 2.09847 -0.00178 0.00000 0.00215 0.00192 2.10039 A27 2.03199 0.00215 0.00000 -0.02555 -0.02680 2.00519 A28 1.82699 -0.00203 0.00000 -0.00965 -0.00999 1.81700 A29 1.66693 0.00942 0.00000 0.01482 0.01496 1.68189 A30 1.72790 0.00425 0.00000 -0.00328 -0.00309 1.72481 A31 2.04989 -0.00282 0.00000 -0.00421 -0.00422 2.04567 A32 2.06070 -0.00148 0.00000 0.01117 0.01129 2.07199 A33 2.02454 -0.00214 0.00000 -0.00824 -0.00828 2.01627 A34 2.30319 -0.00878 0.00000 0.03903 0.03861 2.34180 A35 1.90428 -0.00420 0.00000 0.05407 0.05359 1.95787 A36 1.52113 0.00493 0.00000 0.02814 0.02753 1.54866 D1 -1.20844 -0.00131 0.00000 -0.03940 -0.03943 -1.24787 D2 1.67722 -0.00159 0.00000 -0.03423 -0.03415 1.64306 D3 2.96588 0.00172 0.00000 -0.00839 -0.00849 2.95739 D4 -0.43165 0.00144 0.00000 -0.00323 -0.00322 -0.43486 D5 0.55913 0.01209 0.00000 -0.01035 -0.01041 0.54872 D6 -2.83840 0.01181 0.00000 -0.00518 -0.00513 -2.84353 D7 1.20360 0.00019 0.00000 0.00690 0.00675 1.21035 D8 -0.89542 0.00035 0.00000 0.00862 0.00860 -0.88682 D9 -2.94550 -0.00040 0.00000 0.01435 0.01431 -2.93118 D10 -2.87072 -0.00161 0.00000 -0.00019 -0.00022 -2.87094 D11 1.31344 -0.00144 0.00000 0.00153 0.00164 1.31508 D12 -0.73663 -0.00220 0.00000 0.00726 0.00735 -0.72928 D13 -0.89307 0.00110 0.00000 0.00507 0.00480 -0.88827 D14 -2.99209 0.00126 0.00000 0.00679 0.00666 -2.98543 D15 1.24102 0.00051 0.00000 0.01252 0.01237 1.25339 D16 -0.01434 0.00043 0.00000 0.00806 0.00824 -0.00611 D17 2.93731 0.00013 0.00000 0.01662 0.01678 2.95409 D18 -2.90100 0.00084 0.00000 0.00219 0.00227 -2.89873 D19 0.05066 0.00054 0.00000 0.01075 0.01081 0.06148 D20 0.77396 -0.00025 0.00000 -0.00635 -0.00692 0.76705 D21 -3.07408 -0.00188 0.00000 -0.01056 -0.01052 -3.08460 D22 -0.03936 -0.00960 0.00000 0.04894 0.04912 0.00976 D23 1.23171 -0.00191 0.00000 -0.04361 -0.04280 1.18891 D24 -2.17742 0.00007 0.00000 -0.01356 -0.01418 -2.19161 D25 0.25772 -0.00156 0.00000 -0.01777 -0.01779 0.23993 D26 -2.99075 -0.00928 0.00000 0.04173 0.04186 -2.94889 D27 -1.71968 -0.00159 0.00000 -0.05082 -0.05006 -1.76974 D28 -0.52527 -0.00015 0.00000 -0.00735 -0.00705 -0.53231 D29 1.19918 0.00599 0.00000 -0.01493 -0.01500 1.18418 D30 -2.62696 0.00262 0.00000 0.00269 0.00274 -2.62422 D31 -2.91779 0.00023 0.00000 0.00182 0.00187 -2.91592 D32 -1.19334 0.00637 0.00000 -0.00576 -0.00608 -1.19942 D33 1.26370 0.00301 0.00000 0.01186 0.01166 1.27536 D34 1.83406 -0.00461 0.00000 0.02859 0.02898 1.86304 D35 -2.72467 0.00153 0.00000 0.02101 0.02103 -2.70364 D36 -0.26763 -0.00184 0.00000 0.03863 0.03876 -0.22887 D37 1.37960 0.00690 0.00000 -0.10786 -0.10786 1.27174 D38 -1.85793 -0.00003 0.00000 -0.05412 -0.05418 -1.91211 D39 0.06161 -0.00237 0.00000 -0.03532 -0.03508 0.02653 D40 -1.94852 0.00424 0.00000 -0.00528 -0.00620 -1.95472 D41 2.19368 0.00275 0.00000 -0.01101 -0.01152 2.18216 D42 0.33644 0.00244 0.00000 0.01485 0.01504 0.35148 D43 -0.38089 0.00284 0.00000 0.01411 0.01379 -0.36710 D44 1.44041 0.01174 0.00000 0.02433 0.02396 1.46436 D45 -2.28056 -0.00035 0.00000 0.01929 0.01901 -2.26155 D46 -1.19492 -0.00504 0.00000 0.03452 0.03497 -1.15995 D47 0.62637 0.00387 0.00000 0.04474 0.04514 0.67152 D48 -3.09460 -0.00823 0.00000 0.03971 0.04020 -3.05440 D49 1.31166 -0.00080 0.00000 -0.02212 -0.02223 1.28943 D50 3.13295 0.00811 0.00000 -0.01190 -0.01206 3.12089 D51 -0.58802 -0.00399 0.00000 -0.01694 -0.01701 -0.60502 D52 1.75382 -0.00243 0.00000 -0.00742 -0.00705 1.74677 D53 -0.77847 -0.00497 0.00000 0.03649 0.03619 -0.74228 D54 -1.83092 0.00296 0.00000 -0.00713 -0.00629 -1.83721 D55 0.65429 0.00716 0.00000 -0.05896 -0.05772 0.59656 D56 -0.43585 0.00088 0.00000 0.05343 0.05511 -0.38074 Item Value Threshold Converged? Maximum Force 0.034042 0.000450 NO RMS Force 0.006281 0.000300 NO Maximum Displacement 0.092892 0.001800 NO RMS Displacement 0.026927 0.001200 NO Predicted change in Energy=-8.717911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346001 0.499343 1.716912 2 6 0 -1.041158 0.273675 1.837036 3 6 0 -1.958946 1.330242 1.908917 4 6 0 -1.584430 2.650997 1.875606 5 6 0 -0.025909 2.363847 0.096652 6 6 0 0.562316 1.092221 0.079846 7 1 0 1.026040 -0.363552 1.843598 8 1 0 0.767894 1.416415 2.191249 9 1 0 -1.431078 -0.735772 1.636336 10 1 0 -3.031210 1.083846 1.819253 11 1 0 -2.310445 3.468242 1.985640 12 1 0 -0.564877 3.083725 1.783625 13 1 0 -0.002353 0.278298 -0.421448 14 1 0 1.666283 1.016941 0.016231 15 1 0 -1.146537 2.320312 0.254192 16 1 0 0.481019 3.205799 0.597763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410520 0.000000 3 C 2.457649 1.401369 0.000000 4 C 2.895059 2.438912 1.373232 0.000000 5 C 2.497986 2.903185 2.844165 2.382461 0.000000 6 C 1.754502 2.515723 3.123926 3.203601 1.401187 7 H 1.105934 2.163195 3.432688 3.987867 3.405454 8 H 1.115353 2.168869 2.742771 2.675304 2.432095 9 H 2.165644 1.100592 2.149734 3.398672 3.735340 10 H 3.428946 2.148721 1.103857 2.133614 3.692911 11 H 3.992904 3.440702 2.168060 1.098679 3.163396 12 H 2.741018 2.850627 2.243620 1.111397 1.911697 13 H 2.177795 2.485938 3.219540 3.661847 2.149068 14 H 2.214354 3.346342 4.101548 4.085896 2.164286 15 H 2.771849 2.589444 2.092453 1.711749 1.132485 16 H 2.931831 3.528480 3.345186 2.491339 1.103165 6 7 8 9 10 6 C 0.000000 7 H 2.333481 0.000000 8 H 2.146016 1.831880 0.000000 9 H 3.120551 2.493780 3.126551 0.000000 10 H 3.992372 4.307764 3.831733 2.429998 0.000000 11 H 4.186919 5.082810 3.705191 4.309181 2.496504 12 H 2.852983 3.797147 2.173098 3.919254 3.175466 13 H 1.110233 2.569046 2.952080 2.702604 3.852742 14 H 1.108357 2.378012 2.386920 3.910292 5.032077 15 H 2.111584 3.801240 2.869541 3.366145 2.744131 16 H 2.177627 3.819610 2.413171 4.502303 4.281411 11 12 13 14 15 11 H 0.000000 12 H 1.798798 0.000000 13 H 4.614879 3.612367 0.000000 14 H 5.069696 3.517577 1.876566 0.000000 15 H 2.381247 1.805628 2.436281 3.109237 0.000000 16 H 3.128474 1.585897 3.137308 2.556194 1.884428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797258 0.941474 0.606759 2 6 0 0.350818 1.297884 -0.131116 3 6 0 1.449632 0.436513 -0.251460 4 6 0 1.497407 -0.803062 0.337553 5 6 0 -0.727233 -1.393749 -0.277417 6 6 0 -1.586577 -0.290241 -0.361814 7 1 0 -1.548692 1.726833 0.810837 8 1 0 -0.662529 0.274884 1.490793 9 1 0 0.293201 2.159249 -0.813782 10 1 0 2.229920 0.701715 -0.985845 11 1 0 2.386610 -1.445600 0.277889 12 1 0 0.727692 -1.308663 0.959734 13 1 0 -1.585891 0.282094 -1.313155 14 1 0 -2.557534 -0.329405 0.171257 15 1 0 0.268442 -1.206670 -0.783533 16 1 0 -0.671954 -1.987347 0.650784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0466821 3.6234492 2.4680672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9075355129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.001840 -0.007235 0.015029 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.183471190478 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004200629 0.007316328 0.010534693 2 6 0.003287777 -0.001382620 -0.002371075 3 6 0.003476993 0.002991674 0.005549137 4 6 -0.010665264 0.004024433 0.020161114 5 6 0.001041012 -0.020296856 0.000421207 6 6 -0.000342473 0.000642168 0.002268038 7 1 -0.001451297 -0.002114876 -0.004443615 8 1 -0.000721395 -0.005144185 0.011787331 9 1 0.000632337 -0.001008457 0.005094326 10 1 -0.000353464 -0.000091907 0.007328687 11 1 -0.005387130 -0.003229089 -0.005918071 12 1 -0.008132657 -0.003529662 0.040815393 13 1 0.005037949 0.002589167 -0.011867768 14 1 0.000143204 0.000914444 -0.006742464 15 1 0.006272368 0.014342603 -0.048355609 16 1 0.011362669 0.003976835 -0.024261324 ------------------------------------------------------------------- Cartesian Forces: Max 0.048355609 RMS 0.011933994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029707928 RMS 0.005431225 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00608 0.01190 0.01851 0.01986 0.02074 Eigenvalues --- 0.02344 0.02590 0.03246 0.03996 0.04517 Eigenvalues --- 0.04787 0.05693 0.05855 0.06718 0.07415 Eigenvalues --- 0.08266 0.08479 0.09040 0.09491 0.10128 Eigenvalues --- 0.10981 0.12578 0.14840 0.15819 0.16102 Eigenvalues --- 0.17849 0.19520 0.27361 0.30531 0.32404 Eigenvalues --- 0.32451 0.32624 0.32630 0.33019 0.33139 Eigenvalues --- 0.33485 0.33509 0.34758 0.37917 0.40363 Eigenvalues --- 0.45995 0.515481000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 D22 A21 D26 1 0.40539 -0.33758 0.23805 -0.20557 0.20377 A34 D48 D55 R12 A35 1 0.19467 0.18983 -0.17996 0.17962 0.17052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05856 -0.05360 -0.00487 -0.00608 2 R2 0.13116 0.16818 0.01182 0.01190 3 R3 0.00745 -0.00252 -0.00193 0.01851 4 R4 0.01170 -0.01229 0.00278 0.01986 5 R5 -0.04091 0.04643 0.00585 0.02074 6 R6 -0.00302 -0.00181 0.00252 0.02344 7 R7 0.03508 -0.06237 0.00600 0.02590 8 R8 -0.00176 -0.00036 0.00510 0.03246 9 R9 0.34789 0.40539 -0.01015 0.03996 10 R10 0.00465 0.00011 0.00044 0.04517 11 R11 -0.01444 0.01529 0.03498 0.04787 12 R12 0.47558 0.17962 -0.00576 0.05693 13 R13 0.06722 -0.06358 0.00734 0.05855 14 R14 -0.00776 0.00174 0.01035 0.06718 15 R15 0.01225 0.00040 0.02776 0.07415 16 R16 0.01511 -0.00742 -0.00409 0.08266 17 R17 0.01425 -0.00631 0.00208 0.08479 18 R18 0.37570 0.04323 -0.00119 0.09040 19 A1 0.09572 0.00760 0.00052 0.09491 20 A2 -0.04285 0.02744 -0.00305 0.10128 21 A3 -0.09217 0.04353 0.00071 0.10981 22 A4 -0.05687 -0.06601 -0.01032 0.12578 23 A5 0.20131 -0.06687 0.00342 0.14840 24 A6 -0.02784 0.01270 0.00102 0.15819 25 A7 -0.01683 0.02569 -0.00248 0.16102 26 A8 -0.01345 0.00940 0.00410 0.17849 27 A9 0.01964 -0.03018 -0.00291 0.19520 28 A10 -0.02133 0.00976 -0.00163 0.27361 29 A11 0.02459 -0.02273 -0.00013 0.30531 30 A12 -0.00875 0.01859 0.00356 0.32404 31 A13 0.06258 -0.06150 -0.00358 0.32451 32 A14 -0.01727 0.01462 -0.00138 0.32624 33 A15 0.06031 -0.00749 -0.00082 0.32630 34 A16 0.09421 -0.07126 -0.00693 0.33019 35 A17 -0.03467 0.05849 -0.00154 0.33139 36 A18 0.05899 -0.12898 -0.00018 0.33485 37 A19 -0.04668 0.00009 -0.00126 0.33509 38 A20 -0.03173 0.13733 0.01952 0.34758 39 A21 0.02382 -0.20557 -0.00093 0.37917 40 A22 -0.08158 0.02029 -0.00107 0.40363 41 A23 0.08087 -0.09271 0.00131 0.45995 42 A24 -0.02228 -0.06230 0.00503 0.51548 43 A25 -0.03461 -0.03756 0.000001000.00000 44 A26 -0.05463 0.06411 0.000001000.00000 45 A27 0.04890 -0.09777 0.000001000.00000 46 A28 -0.01116 -0.05803 0.000001000.00000 47 A29 0.17875 -0.05549 0.000001000.00000 48 A30 0.05028 -0.04175 0.000001000.00000 49 A31 -0.03993 0.04058 0.000001000.00000 50 A32 -0.04260 0.04988 0.000001000.00000 51 A33 -0.03816 -0.00364 0.000001000.00000 52 A34 -0.07369 0.19467 0.000001000.00000 53 A35 -0.05151 0.17052 0.000001000.00000 54 A36 0.06934 0.03222 0.000001000.00000 55 D1 -0.03030 -0.09336 0.000001000.00000 56 D2 -0.07680 -0.07497 0.000001000.00000 57 D3 -0.00420 -0.03095 0.000001000.00000 58 D4 -0.05070 -0.01255 0.000001000.00000 59 D5 0.23227 -0.15178 0.000001000.00000 60 D6 0.18576 -0.13338 0.000001000.00000 61 D7 0.02683 0.01030 0.000001000.00000 62 D8 0.00897 0.00269 0.000001000.00000 63 D9 -0.00333 0.02785 0.000001000.00000 64 D10 -0.00025 0.01071 0.000001000.00000 65 D11 -0.01811 0.00309 0.000001000.00000 66 D12 -0.03041 0.02825 0.000001000.00000 67 D13 0.03199 -0.01447 0.000001000.00000 68 D14 0.01412 -0.02208 0.000001000.00000 69 D15 0.00183 0.00308 0.000001000.00000 70 D16 -0.00114 0.01877 0.000001000.00000 71 D17 -0.03715 0.05678 0.000001000.00000 72 D18 0.04956 -0.00488 0.000001000.00000 73 D19 0.01355 0.03314 0.000001000.00000 74 D20 -0.01581 -0.01379 0.000001000.00000 75 D21 -0.01488 0.01891 0.000001000.00000 76 D22 -0.12669 0.23805 0.000001000.00000 77 D23 -0.03496 -0.10188 0.000001000.00000 78 D24 0.01725 -0.04806 0.000001000.00000 79 D25 0.01818 -0.01536 0.000001000.00000 80 D26 -0.09362 0.20377 0.000001000.00000 81 D27 -0.00189 -0.13615 0.000001000.00000 82 D28 0.00780 -0.00470 0.000001000.00000 83 D29 0.06399 -0.10855 0.000001000.00000 84 D30 0.08434 -0.05058 0.000001000.00000 85 D31 -0.00734 -0.00826 0.000001000.00000 86 D32 0.04885 -0.11211 0.000001000.00000 87 D33 0.06920 -0.05414 0.000001000.00000 88 D34 -0.01327 0.14305 0.000001000.00000 89 D35 0.04293 0.03919 0.000001000.00000 90 D36 0.06327 0.09717 0.000001000.00000 91 D37 0.01185 -0.33758 0.000001000.00000 92 D38 -0.08795 -0.14115 0.000001000.00000 93 D39 -0.10917 -0.05114 0.000001000.00000 94 D40 0.03016 -0.08060 0.000001000.00000 95 D41 0.01057 -0.08770 0.000001000.00000 96 D42 0.04835 0.01227 0.000001000.00000 97 D43 0.02756 0.01675 0.000001000.00000 98 D44 0.21818 -0.06808 0.000001000.00000 99 D45 -0.00754 0.08394 0.000001000.00000 100 D46 -0.04165 0.12264 0.000001000.00000 101 D47 0.14897 0.03781 0.000001000.00000 102 D48 -0.07676 0.18983 0.000001000.00000 103 D49 -0.07748 -0.01798 0.000001000.00000 104 D50 0.11314 -0.10281 0.000001000.00000 105 D51 -0.11258 0.04921 0.000001000.00000 106 D52 -0.06920 0.05042 0.000001000.00000 107 D53 0.00560 0.11669 0.000001000.00000 108 D54 0.06779 -0.06034 0.000001000.00000 109 D55 -0.00085 -0.17996 0.000001000.00000 110 D56 0.14001 0.10482 0.000001000.00000 RFO step: Lambda0=2.699693701D-03 Lambda=-3.32060227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02703502 RMS(Int)= 0.00039952 Iteration 2 RMS(Cart)= 0.00036599 RMS(Int)= 0.00025718 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00025718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 -0.00292 0.00000 -0.02208 -0.02201 2.64349 R2 3.31553 0.02001 0.00000 0.06645 0.06643 3.38196 R3 2.08991 0.00025 0.00000 0.00068 0.00068 2.09059 R4 2.10771 0.00051 0.00000 -0.00169 -0.00169 2.10602 R5 2.64820 0.00155 0.00000 0.01560 0.01568 2.66389 R6 2.07982 -0.00023 0.00000 -0.00072 -0.00072 2.07910 R7 2.59503 -0.00199 0.00000 -0.02183 -0.02182 2.57321 R8 2.08599 -0.00023 0.00000 -0.00021 -0.00021 2.08578 R9 4.50220 0.01678 0.00000 0.16895 0.16891 4.67111 R10 2.07620 0.00057 0.00000 0.00113 0.00113 2.07733 R11 2.10024 -0.00026 0.00000 -0.01165 -0.01154 2.08870 R12 3.23474 0.02971 0.00000 0.17669 0.17688 3.41161 R13 2.64786 -0.00234 0.00000 -0.02070 -0.02077 2.62709 R14 2.14009 -0.00422 0.00000 -0.02372 -0.02420 2.11589 R15 2.08468 -0.00047 0.00000 -0.00259 -0.00280 2.08188 R16 2.09804 0.00090 0.00000 -0.00016 -0.00016 2.09788 R17 2.09449 0.00047 0.00000 -0.00032 -0.00032 2.09418 R18 2.99691 0.02207 0.00000 0.12808 0.12826 3.12517 A1 1.82841 0.00322 0.00000 0.00850 0.00860 1.83701 A2 2.06024 -0.00097 0.00000 0.00551 0.00544 2.06568 A3 2.05706 -0.00362 0.00000 -0.00760 -0.00782 2.04924 A4 1.86997 -0.00364 0.00000 -0.03599 -0.03600 1.83397 A5 1.64319 0.00739 0.00000 0.01996 0.02000 1.66320 A6 1.93931 -0.00012 0.00000 0.00740 0.00763 1.94694 A7 2.12683 -0.00074 0.00000 0.00073 0.00065 2.12748 A8 2.07102 0.00066 0.00000 0.00623 0.00626 2.07728 A9 2.05878 0.00017 0.00000 -0.00466 -0.00465 2.05412 A10 2.14752 0.00004 0.00000 0.00783 0.00766 2.15518 A11 2.05298 -0.00033 0.00000 -0.01011 -0.01009 2.04290 A12 2.06876 0.00038 0.00000 0.00500 0.00501 2.07377 A13 1.65148 0.00173 0.00000 -0.02043 -0.02019 1.63129 A14 2.13267 -0.00068 0.00000 0.00015 0.00007 2.13274 A15 2.24807 0.00086 0.00000 0.00011 -0.00028 2.24779 A16 1.47760 0.00449 0.00000 -0.00677 -0.00722 1.47038 A17 2.21019 -0.00152 0.00000 0.01340 0.01359 2.22379 A18 0.90844 0.00455 0.00000 -0.00561 -0.00602 0.90243 A19 1.90167 -0.00042 0.00000 0.00081 0.00091 1.90258 A20 1.99063 -0.00240 0.00000 0.02246 0.02237 2.01300 A21 1.33064 0.00250 0.00000 -0.03604 -0.03532 1.29532 A22 1.97464 -0.00038 0.00000 -0.00336 -0.00312 1.97152 A23 0.72793 0.00658 0.00000 0.00809 0.00758 0.73551 A24 1.43986 -0.00081 0.00000 -0.01444 -0.01447 1.42539 A25 1.96296 0.00193 0.00000 0.00337 0.00362 1.96658 A26 2.10039 -0.00138 0.00000 -0.00376 -0.00391 2.09648 A27 2.00519 0.00267 0.00000 -0.00711 -0.00744 1.99775 A28 1.81700 -0.00273 0.00000 -0.01508 -0.01518 1.80182 A29 1.68189 0.00717 0.00000 0.01874 0.01879 1.70067 A30 1.72481 0.00372 0.00000 -0.00018 -0.00008 1.72473 A31 2.04567 -0.00177 0.00000 -0.00307 -0.00303 2.04264 A32 2.07199 -0.00065 0.00000 0.01068 0.01073 2.08272 A33 2.01627 -0.00210 0.00000 -0.00955 -0.00960 2.00667 A34 2.34180 -0.00768 0.00000 0.01194 0.01166 2.35346 A35 1.95787 -0.00474 0.00000 0.01967 0.01903 1.97690 A36 1.54866 0.00382 0.00000 0.02172 0.02126 1.56992 D1 -1.24787 -0.00098 0.00000 -0.03820 -0.03823 -1.28610 D2 1.64306 -0.00055 0.00000 -0.02820 -0.02814 1.61492 D3 2.95739 0.00183 0.00000 -0.00182 -0.00187 2.95552 D4 -0.43486 0.00227 0.00000 0.00819 0.00822 -0.42665 D5 0.54872 0.00839 0.00000 -0.01215 -0.01222 0.53650 D6 -2.84353 0.00883 0.00000 -0.00215 -0.00213 -2.84566 D7 1.21035 -0.00024 0.00000 0.00600 0.00589 1.21624 D8 -0.88682 -0.00015 0.00000 0.00676 0.00678 -0.88004 D9 -2.93118 -0.00041 0.00000 0.01232 0.01230 -2.91888 D10 -2.87094 -0.00155 0.00000 -0.00246 -0.00244 -2.87338 D11 1.31508 -0.00146 0.00000 -0.00169 -0.00155 1.31353 D12 -0.72928 -0.00172 0.00000 0.00387 0.00397 -0.72531 D13 -0.88827 0.00026 0.00000 0.00510 0.00488 -0.88338 D14 -2.98543 0.00035 0.00000 0.00587 0.00578 -2.97965 D15 1.25339 0.00009 0.00000 0.01143 0.01130 1.26468 D16 -0.00611 0.00074 0.00000 0.01001 0.01013 0.00402 D17 2.95409 0.00135 0.00000 0.02799 0.02802 2.98212 D18 -2.89873 0.00024 0.00000 -0.00142 -0.00132 -2.90005 D19 0.06148 0.00085 0.00000 0.01656 0.01657 0.07805 D20 0.76705 0.00018 0.00000 -0.00362 -0.00411 0.76293 D21 -3.08460 -0.00079 0.00000 -0.00558 -0.00549 -3.09009 D22 0.00976 -0.00780 0.00000 0.02692 0.02716 0.03692 D23 1.18891 -0.00071 0.00000 -0.02809 -0.02758 1.16133 D24 -2.19161 -0.00037 0.00000 -0.02027 -0.02083 -2.21244 D25 0.23993 -0.00133 0.00000 -0.02223 -0.02221 0.21772 D26 -2.94889 -0.00835 0.00000 0.01027 0.01044 -2.93845 D27 -1.76974 -0.00126 0.00000 -0.04474 -0.04430 -1.81404 D28 -0.53231 0.00033 0.00000 -0.00731 -0.00717 -0.53948 D29 1.18418 0.00544 0.00000 0.00360 0.00362 1.18781 D30 -2.62422 0.00221 0.00000 0.00314 0.00328 -2.62094 D31 -2.91592 0.00072 0.00000 0.00420 0.00413 -2.91178 D32 -1.19942 0.00583 0.00000 0.01511 0.01493 -1.18449 D33 1.27536 0.00260 0.00000 0.01465 0.01458 1.28994 D34 1.86304 -0.00355 0.00000 0.01860 0.01912 1.88216 D35 -2.70364 0.00156 0.00000 0.02950 0.02991 -2.67373 D36 -0.22887 -0.00167 0.00000 0.02904 0.02956 -0.19930 D37 1.27174 0.00653 0.00000 -0.08154 -0.08127 1.19047 D38 -1.91211 0.00024 0.00000 -0.05247 -0.05206 -1.96417 D39 0.02653 -0.00158 0.00000 -0.03851 -0.03771 -0.01117 D40 -1.95472 0.00409 0.00000 0.00928 0.00902 -1.94570 D41 2.18216 0.00315 0.00000 0.00831 0.00836 2.19052 D42 0.35148 0.00230 0.00000 0.02474 0.02517 0.37665 D43 -0.36710 0.00263 0.00000 0.01510 0.01485 -0.35225 D44 1.46436 0.00885 0.00000 0.02719 0.02695 1.49132 D45 -2.26155 0.00017 0.00000 0.02052 0.02032 -2.24123 D46 -1.15995 -0.00491 0.00000 0.00609 0.00635 -1.15360 D47 0.67152 0.00130 0.00000 0.01818 0.01845 0.68997 D48 -3.05440 -0.00738 0.00000 0.01151 0.01182 -3.04257 D49 1.28943 0.00072 0.00000 -0.00691 -0.00699 1.28244 D50 3.12089 0.00693 0.00000 0.00518 0.00511 3.12600 D51 -0.60502 -0.00175 0.00000 -0.00149 -0.00152 -0.60654 D52 1.74677 -0.00118 0.00000 -0.00691 -0.00683 1.73993 D53 -0.74228 -0.00481 0.00000 0.00424 0.00456 -0.73772 D54 -1.83721 0.00145 0.00000 -0.00984 -0.00945 -1.84666 D55 0.59656 0.00688 0.00000 -0.01924 -0.01891 0.57765 D56 -0.38074 0.00022 0.00000 0.05005 0.05068 -0.33006 Item Value Threshold Converged? Maximum Force 0.029708 0.000450 NO RMS Force 0.005431 0.000300 NO Maximum Displacement 0.088222 0.001800 NO RMS Displacement 0.027131 0.001200 NO Predicted change in Energy=-1.091002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333417 0.508452 1.728509 2 6 0 -1.042629 0.281779 1.837906 3 6 0 -1.967266 1.341979 1.928381 4 6 0 -1.608140 2.655362 1.912797 5 6 0 0.000775 2.348400 0.061533 6 6 0 0.583679 1.086338 0.053312 7 1 0 1.018392 -0.352944 1.841152 8 1 0 0.742975 1.423544 2.215223 9 1 0 -1.436457 -0.723446 1.626046 10 1 0 -3.037528 1.082159 1.855659 11 1 0 -2.342273 3.464788 2.032325 12 1 0 -0.600949 3.096506 1.800420 13 1 0 0.026620 0.276588 -0.462847 14 1 0 1.687379 0.998443 0.006350 15 1 0 -1.108022 2.310803 0.212666 16 1 0 0.502635 3.185829 0.571976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398875 0.000000 3 C 2.455170 1.409668 0.000000 4 C 2.900487 2.441169 1.361686 0.000000 5 C 2.504969 2.918067 2.893301 2.471844 0.000000 6 C 1.789656 2.544989 3.176249 3.274689 1.390197 7 H 1.106293 2.156547 3.434317 3.994209 3.391143 8 H 1.114460 2.152760 2.726598 2.671437 2.458577 9 H 2.158825 1.100210 2.153868 3.395297 3.734913 10 H 3.421780 2.149546 1.103746 2.126354 3.748805 11 H 3.998943 3.443605 2.158183 1.099277 3.258867 12 H 2.752496 2.849416 2.227456 1.105292 1.986319 13 H 2.224843 2.537082 3.290686 3.738274 2.137299 14 H 2.244802 3.364691 4.143507 4.152152 2.161033 15 H 2.761158 2.600503 2.149558 1.805349 1.119681 16 H 2.921395 3.524758 3.367496 2.556280 1.101682 6 7 8 9 10 6 C 0.000000 7 H 2.335997 0.000000 8 H 2.193842 1.836218 0.000000 9 H 3.135244 2.491952 3.115545 0.000000 10 H 4.044949 4.302351 3.812877 2.424121 0.000000 11 H 4.258487 5.089764 3.703901 4.304285 2.488275 12 H 2.914877 3.810857 2.185634 3.914143 3.161892 13 H 1.110148 2.586182 3.000123 2.739368 3.925994 14 H 1.108190 2.374929 2.439617 3.917482 5.074614 15 H 2.094412 3.777453 2.867691 3.363358 2.816378 16 H 2.164126 3.794697 2.421502 4.489273 4.313470 11 12 13 14 15 11 H 0.000000 12 H 1.794887 0.000000 13 H 4.690646 3.669899 0.000000 14 H 5.140577 3.585666 1.870653 0.000000 15 H 2.483187 1.842665 2.425235 3.095016 0.000000 16 H 3.209975 1.653769 3.124281 2.551119 1.867884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740690 0.966826 0.616308 2 6 0 0.390669 1.279723 -0.144594 3 6 0 1.476925 0.389369 -0.264933 4 6 0 1.516620 -0.832614 0.334541 5 6 0 -0.817360 -1.373404 -0.273814 6 6 0 -1.633241 -0.250093 -0.345632 7 1 0 -1.475496 1.768521 0.819354 8 1 0 -0.595888 0.309634 1.504651 9 1 0 0.346650 2.129760 -0.841704 10 1 0 2.256127 0.645157 -1.003630 11 1 0 2.394441 -1.490690 0.265438 12 1 0 0.744463 -1.326100 0.952535 13 1 0 -1.643397 0.305569 -1.306656 14 1 0 -2.590935 -0.238219 0.211833 15 1 0 0.163741 -1.228275 -0.793490 16 1 0 -0.757242 -1.954189 0.660411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0731786 3.4982343 2.4208318 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3927159165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.002631 -0.007162 0.015853 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.172148716163 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005334151 0.000758254 0.021194008 2 6 0.005168106 -0.002384598 -0.004775065 3 6 0.000989584 0.002838885 0.003662604 4 6 -0.010880691 0.007051021 0.016384557 5 6 0.002313918 -0.020538767 0.010104779 6 6 0.001818269 0.005829963 -0.011944980 7 1 -0.001147551 -0.001420268 -0.004867847 8 1 0.000364443 -0.004030774 0.006631840 9 1 0.000187865 -0.001218873 0.004466009 10 1 -0.000650154 -0.000306178 0.007070918 11 1 -0.005257870 -0.003158295 -0.004878217 12 1 -0.004518392 -0.003335318 0.033227259 13 1 0.004592339 0.000981842 -0.006753060 14 1 -0.000297042 0.000420880 -0.004148332 15 1 0.002792794 0.013401551 -0.043255015 16 1 0.009858531 0.005110675 -0.022119458 ------------------------------------------------------------------- Cartesian Forces: Max 0.043255015 RMS 0.011005862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024696436 RMS 0.004689009 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00970 0.01147 0.01824 0.01975 0.02069 Eigenvalues --- 0.02319 0.02606 0.03239 0.04008 0.04516 Eigenvalues --- 0.04556 0.05716 0.05853 0.06797 0.07312 Eigenvalues --- 0.08289 0.08429 0.09029 0.09489 0.10114 Eigenvalues --- 0.11042 0.12583 0.14859 0.15843 0.16091 Eigenvalues --- 0.17670 0.19593 0.27728 0.30536 0.32391 Eigenvalues --- 0.32504 0.32622 0.32629 0.32949 0.33137 Eigenvalues --- 0.33485 0.33509 0.34455 0.37990 0.40436 Eigenvalues --- 0.45968 0.514771000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 R12 R2 D22 1 0.42598 -0.32008 0.25218 0.22717 0.22543 A21 D26 A34 D5 D48 1 -0.19386 0.18741 0.17690 -0.17296 0.16987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 -0.05526 0.00385 -0.00970 2 R2 0.12950 0.22717 0.01356 0.01147 3 R3 0.00749 -0.00431 -0.00378 0.01824 4 R4 0.01092 -0.01573 0.00155 0.01975 5 R5 -0.03707 0.06056 0.00588 0.02069 6 R6 -0.00302 0.00003 0.00343 0.02319 7 R7 0.03146 -0.05276 0.00537 0.02606 8 R8 -0.00182 0.00173 -0.00377 0.03239 9 R9 0.34222 0.42598 -0.01267 0.04008 10 R10 0.00511 0.00172 0.01002 0.04516 11 R11 -0.01814 0.01988 0.02847 0.04556 12 R12 0.48807 0.25218 0.00181 0.05716 13 R13 0.06211 -0.06275 0.00370 0.05853 14 R14 -0.01382 0.00147 0.00627 0.06797 15 R15 0.01014 0.00128 0.02022 0.07312 16 R16 0.01447 -0.01019 -0.00390 0.08289 17 R17 0.01365 -0.00918 0.00150 0.08429 18 R18 0.38988 0.09511 0.00165 0.09029 19 A1 0.09392 -0.00242 -0.00029 0.09489 20 A2 -0.03996 0.03782 0.00152 0.10114 21 A3 -0.09236 0.05386 -0.00064 0.11042 22 A4 -0.05955 -0.08304 -0.00629 0.12583 23 A5 0.19638 -0.08055 0.00261 0.14859 24 A6 -0.02196 0.01842 0.00080 0.15843 25 A7 -0.01479 0.02849 -0.00184 0.16091 26 A8 -0.01202 0.01043 0.00220 0.17670 27 A9 0.01846 -0.03284 -0.00148 0.19593 28 A10 -0.01840 0.01114 -0.00137 0.27728 29 A11 0.02240 -0.02295 0.00003 0.30536 30 A12 -0.00780 0.01733 -0.00750 0.32391 31 A13 0.05727 -0.06166 0.00063 0.32504 32 A14 -0.01855 0.01567 -0.00170 0.32622 33 A15 0.06526 -0.02014 -0.00072 0.32629 34 A16 0.08699 -0.06360 -0.00847 0.32949 35 A17 -0.02992 0.06453 -0.00123 0.33137 36 A18 0.06336 -0.12379 -0.00012 0.33485 37 A19 -0.04782 0.00650 -0.00087 0.33509 38 A20 -0.03148 0.12907 0.01751 0.34455 39 A21 0.03255 -0.19386 -0.00150 0.37990 40 A22 -0.07470 0.02716 -0.00172 0.40436 41 A23 0.08819 -0.06923 0.00386 0.45968 42 A24 -0.01867 -0.05422 0.00589 0.51477 43 A25 -0.02772 -0.02473 0.000001000.00000 44 A26 -0.05498 0.07218 0.000001000.00000 45 A27 0.05472 -0.08819 0.000001000.00000 46 A28 -0.00854 -0.06278 0.000001000.00000 47 A29 0.17287 -0.06864 0.000001000.00000 48 A30 0.04752 -0.05128 0.000001000.00000 49 A31 -0.03864 0.05079 0.000001000.00000 50 A32 -0.03952 0.05621 0.000001000.00000 51 A33 -0.03962 -0.00411 0.000001000.00000 52 A34 -0.08316 0.17690 0.000001000.00000 53 A35 -0.06434 0.13776 0.000001000.00000 54 A36 0.06402 0.02686 0.000001000.00000 55 D1 -0.02838 -0.09715 0.000001000.00000 56 D2 -0.06648 -0.07214 0.000001000.00000 57 D3 0.00090 -0.01135 0.000001000.00000 58 D4 -0.03720 0.01366 0.000001000.00000 59 D5 0.22593 -0.17296 0.000001000.00000 60 D6 0.18783 -0.14795 0.000001000.00000 61 D7 0.02088 0.01023 0.000001000.00000 62 D8 0.00446 -0.00205 0.000001000.00000 63 D9 -0.00661 0.03020 0.000001000.00000 64 D10 -0.00756 0.00899 0.000001000.00000 65 D11 -0.02398 -0.00328 0.000001000.00000 66 D12 -0.03506 0.02897 0.000001000.00000 67 D13 0.02203 -0.01698 0.000001000.00000 68 D14 0.00561 -0.02925 0.000001000.00000 69 D15 -0.00547 0.00300 0.000001000.00000 70 D16 0.00130 0.03067 0.000001000.00000 71 D17 -0.02630 0.07156 0.000001000.00000 72 D18 0.04286 0.00041 0.000001000.00000 73 D19 0.01526 0.04130 0.000001000.00000 74 D20 -0.02017 -0.01671 0.000001000.00000 75 D21 -0.01928 0.02532 0.000001000.00000 76 D22 -0.12874 0.22543 0.000001000.00000 77 D23 -0.03464 -0.09099 0.000001000.00000 78 D24 0.00526 -0.05473 0.000001000.00000 79 D25 0.00614 -0.01269 0.000001000.00000 80 D26 -0.10331 0.18741 0.000001000.00000 81 D27 -0.00922 -0.12901 0.000001000.00000 82 D28 0.00666 0.00130 0.000001000.00000 83 D29 0.06578 -0.08228 0.000001000.00000 84 D30 0.07922 -0.05725 0.000001000.00000 85 D31 -0.00518 -0.00768 0.000001000.00000 86 D32 0.05393 -0.09126 0.000001000.00000 87 D33 0.06738 -0.06623 0.000001000.00000 88 D34 -0.01072 0.14058 0.000001000.00000 89 D35 0.04840 0.05700 0.000001000.00000 90 D36 0.06184 0.08203 0.000001000.00000 91 D37 0.01264 -0.32008 0.000001000.00000 92 D38 -0.08526 -0.14088 0.000001000.00000 93 D39 -0.10263 -0.05373 0.000001000.00000 94 D40 0.03626 -0.05846 0.000001000.00000 95 D41 0.01955 -0.06850 0.000001000.00000 96 D42 0.05404 0.02763 0.000001000.00000 97 D43 0.03088 0.01328 0.000001000.00000 98 D44 0.21612 -0.08597 0.000001000.00000 99 D45 -0.00455 0.09383 0.000001000.00000 100 D46 -0.04815 0.08932 0.000001000.00000 101 D47 0.13708 -0.00993 0.000001000.00000 102 D48 -0.08359 0.16987 0.000001000.00000 103 D49 -0.06319 -0.00438 0.000001000.00000 104 D50 0.12205 -0.10362 0.000001000.00000 105 D51 -0.09862 0.07618 0.000001000.00000 106 D52 -0.06287 0.05065 0.000001000.00000 107 D53 -0.00463 0.07256 0.000001000.00000 108 D54 0.06049 -0.06090 0.000001000.00000 109 D55 0.01328 -0.13086 0.000001000.00000 110 D56 0.13469 0.09426 0.000001000.00000 RFO step: Lambda0=1.342840546D-03 Lambda=-2.79905607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.02937514 RMS(Int)= 0.00150236 Iteration 2 RMS(Cart)= 0.00094379 RMS(Int)= 0.00083078 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00083077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64349 -0.00257 0.00000 0.00046 0.00002 2.64351 R2 3.38196 0.02302 0.00000 0.01155 0.01168 3.39364 R3 2.09059 -0.00010 0.00000 0.00150 0.00150 2.09209 R4 2.10602 -0.00028 0.00000 0.00305 0.00305 2.10908 R5 2.66389 0.00476 0.00000 0.00037 -0.00002 2.66387 R6 2.07910 0.00019 0.00000 0.00090 0.00090 2.08000 R7 2.57321 0.00059 0.00000 0.01064 0.01066 2.58387 R8 2.08578 0.00024 0.00000 0.00088 0.00088 2.08666 R9 4.67111 0.01428 0.00000 0.00010 -0.00120 4.66991 R10 2.07733 0.00066 0.00000 0.00191 0.00191 2.07924 R11 2.08870 0.00123 0.00000 -0.02098 -0.01993 2.06876 R12 3.41161 0.02470 0.00000 0.14190 0.14178 3.55340 R13 2.62709 -0.00150 0.00000 0.00904 0.00934 2.63643 R14 2.11589 -0.00156 0.00000 -0.02881 -0.02760 2.08829 R15 2.08188 -0.00003 0.00000 -0.00390 -0.00444 2.07744 R16 2.09788 0.00012 0.00000 0.00255 0.00255 2.10042 R17 2.09418 -0.00015 0.00000 0.00184 0.00184 2.09602 R18 3.12517 0.01776 0.00000 0.15073 0.15190 3.27707 A1 1.83701 0.00150 0.00000 0.00141 0.00109 1.83810 A2 2.06568 -0.00002 0.00000 -0.00312 -0.00324 2.06244 A3 2.04924 -0.00176 0.00000 -0.02844 -0.02885 2.02039 A4 1.83397 -0.00271 0.00000 -0.01369 -0.01350 1.82047 A5 1.66320 0.00390 0.00000 0.05349 0.05387 1.71706 A6 1.94694 0.00000 0.00000 0.00515 0.00488 1.95182 A7 2.12748 -0.00047 0.00000 -0.01198 -0.01249 2.11499 A8 2.07728 0.00086 0.00000 0.00362 0.00381 2.08109 A9 2.05412 -0.00021 0.00000 0.00935 0.00962 2.06374 A10 2.15518 0.00018 0.00000 0.00739 0.00738 2.16256 A11 2.04290 -0.00023 0.00000 -0.00155 -0.00161 2.04128 A12 2.07377 0.00018 0.00000 -0.00477 -0.00474 2.06903 A13 1.63129 0.00133 0.00000 0.00481 0.00508 1.63637 A14 2.13274 -0.00067 0.00000 -0.00986 -0.01023 2.12251 A15 2.24779 0.00071 0.00000 0.00666 0.00376 2.25155 A16 1.47038 0.00339 0.00000 0.03047 0.03149 1.50187 A17 2.22379 -0.00085 0.00000 -0.01173 -0.01269 2.21110 A18 0.90243 0.00346 0.00000 0.06470 0.06555 0.96798 A19 1.90258 -0.00009 0.00000 0.00240 0.00350 1.90608 A20 2.01300 -0.00206 0.00000 -0.04792 -0.04760 1.96540 A21 1.29532 0.00243 0.00000 0.06728 0.06665 1.36197 A22 1.97152 0.00082 0.00000 -0.01211 -0.01307 1.95845 A23 0.73551 0.00571 0.00000 0.06710 0.06780 0.80331 A24 1.42539 -0.00039 0.00000 0.01884 0.01838 1.44377 A25 1.96658 0.00236 0.00000 0.03167 0.03405 2.00063 A26 2.09648 -0.00073 0.00000 -0.04079 -0.04135 2.05513 A27 1.99775 0.00240 0.00000 0.04833 0.04577 2.04352 A28 1.80182 -0.00214 0.00000 0.01141 0.01217 1.81399 A29 1.70067 0.00432 0.00000 0.04951 0.04973 1.75040 A30 1.72473 0.00234 0.00000 0.01800 0.01776 1.74250 A31 2.04264 -0.00060 0.00000 -0.02267 -0.02388 2.01876 A32 2.08272 -0.00003 0.00000 -0.01064 -0.01143 2.07129 A33 2.00667 -0.00188 0.00000 -0.01105 -0.01253 1.99414 A34 2.35346 -0.00612 0.00000 -0.09221 -0.09113 2.26232 A35 1.97690 -0.00494 0.00000 -0.07577 -0.07529 1.90161 A36 1.56992 0.00281 0.00000 0.00769 0.00661 1.57653 D1 -1.28610 0.00006 0.00000 0.00195 0.00221 -1.28390 D2 1.61492 0.00092 0.00000 0.00812 0.00817 1.62309 D3 2.95552 0.00242 0.00000 0.02018 0.02043 2.97595 D4 -0.42665 0.00328 0.00000 0.02634 0.02639 -0.40025 D5 0.53650 0.00492 0.00000 0.05522 0.05502 0.59152 D6 -2.84566 0.00579 0.00000 0.06138 0.06098 -2.78468 D7 1.21624 -0.00053 0.00000 0.00301 0.00329 1.21952 D8 -0.88004 -0.00078 0.00000 0.00670 0.00677 -0.87326 D9 -2.91888 -0.00039 0.00000 0.00224 0.00218 -2.91670 D10 -2.87338 -0.00120 0.00000 -0.00712 -0.00694 -2.88032 D11 1.31353 -0.00145 0.00000 -0.00343 -0.00345 1.31008 D12 -0.72531 -0.00106 0.00000 -0.00789 -0.00805 -0.73336 D13 -0.88338 -0.00049 0.00000 0.01329 0.01335 -0.87004 D14 -2.97965 -0.00074 0.00000 0.01698 0.01683 -2.96282 D15 1.26468 -0.00035 0.00000 0.01251 0.01224 1.27692 D16 0.00402 0.00133 0.00000 0.00551 0.00522 0.00924 D17 2.98212 0.00228 0.00000 0.01262 0.01226 2.99438 D18 -2.90005 0.00033 0.00000 0.00013 0.00004 -2.90001 D19 0.07805 0.00128 0.00000 0.00724 0.00708 0.08513 D20 0.76293 0.00021 0.00000 0.00213 0.00306 0.76599 D21 -3.09009 -0.00020 0.00000 -0.01791 -0.01809 -3.10818 D22 0.03692 -0.00599 0.00000 -0.09625 -0.09672 -0.05980 D23 1.16133 0.00018 0.00000 0.02161 0.02043 1.18175 D24 -2.21244 -0.00072 0.00000 -0.00541 -0.00439 -2.21683 D25 0.21772 -0.00113 0.00000 -0.02545 -0.02553 0.19219 D26 -2.93845 -0.00692 0.00000 -0.10380 -0.10416 -3.04262 D27 -1.81404 -0.00075 0.00000 0.01406 0.01298 -1.80107 D28 -0.53948 0.00072 0.00000 -0.00228 -0.00294 -0.54242 D29 1.18781 0.00488 0.00000 0.07542 0.07420 1.26201 D30 -2.62094 0.00161 0.00000 0.03534 0.03549 -2.58546 D31 -2.91178 0.00096 0.00000 0.01755 0.01762 -2.89417 D32 -1.18449 0.00512 0.00000 0.09526 0.09476 -1.08973 D33 1.28994 0.00185 0.00000 0.05518 0.05605 1.34599 D34 1.88216 -0.00251 0.00000 -0.04997 -0.04927 1.83289 D35 -2.67373 0.00165 0.00000 0.02774 0.02788 -2.64586 D36 -0.19930 -0.00162 0.00000 -0.01235 -0.01084 -0.21014 D37 1.19047 0.00585 0.00000 0.07909 0.07899 1.26946 D38 -1.96417 0.00067 0.00000 0.00887 0.00800 -1.95617 D39 -0.01117 -0.00090 0.00000 -0.02549 -0.02483 -0.03600 D40 -1.94570 0.00392 0.00000 0.06868 0.06683 -1.87887 D41 2.19052 0.00337 0.00000 0.07352 0.07211 2.26263 D42 0.37665 0.00210 0.00000 0.03440 0.03545 0.41211 D43 -0.35225 0.00204 0.00000 0.00684 0.00710 -0.34515 D44 1.49132 0.00566 0.00000 0.06366 0.06369 1.55500 D45 -2.24123 0.00061 0.00000 -0.01826 -0.01775 -2.25898 D46 -1.15360 -0.00482 0.00000 -0.07072 -0.07065 -1.22424 D47 0.68997 -0.00119 0.00000 -0.01390 -0.01406 0.67591 D48 -3.04257 -0.00624 0.00000 -0.09582 -0.09550 -3.13807 D49 1.28244 0.00172 0.00000 0.00410 0.00345 1.28589 D50 3.12600 0.00534 0.00000 0.06092 0.06004 -3.09715 D51 -0.60654 0.00029 0.00000 -0.02100 -0.02140 -0.62794 D52 1.73993 0.00010 0.00000 -0.03574 -0.03317 1.70676 D53 -0.73772 -0.00471 0.00000 -0.06875 -0.07003 -0.80775 D54 -1.84666 -0.00009 0.00000 0.01201 0.01262 -1.83404 D55 0.57765 0.00651 0.00000 0.08099 0.08298 0.66064 D56 -0.33006 -0.00068 0.00000 0.00855 0.00925 -0.32081 Item Value Threshold Converged? Maximum Force 0.024696 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.176070 0.001800 NO RMS Displacement 0.029469 0.001200 NO Predicted change in Energy=-1.336479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332989 0.508261 1.739407 2 6 0 -1.041185 0.272258 1.852697 3 6 0 -1.960112 1.337831 1.937902 4 6 0 -1.602901 2.657326 1.907644 5 6 0 -0.007292 2.350468 0.045724 6 6 0 0.578181 1.084165 0.056184 7 1 0 1.021045 -0.353582 1.836611 8 1 0 0.716498 1.408175 2.276715 9 1 0 -1.431474 -0.737455 1.653537 10 1 0 -3.032280 1.079980 1.880845 11 1 0 -2.349417 3.459345 2.008189 12 1 0 -0.602196 3.099505 1.868554 13 1 0 0.030947 0.296112 -0.505001 14 1 0 1.682665 1.007871 -0.011218 15 1 0 -1.109898 2.348650 0.119494 16 1 0 0.527039 3.165669 0.554125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398887 0.000000 3 C 2.446609 1.409657 0.000000 4 C 2.897317 2.450937 1.367326 0.000000 5 C 2.525486 2.941606 2.901600 2.471210 0.000000 6 C 1.795836 2.551274 3.169880 3.264943 1.395138 7 H 1.107089 2.155163 3.429058 3.994459 3.402447 8 H 1.116075 2.135310 2.698886 2.660113 2.527669 9 H 2.161599 1.100686 2.160355 3.408591 3.761466 10 H 3.416416 2.148875 1.104213 2.128817 3.759303 11 H 3.997054 3.448648 2.158082 1.100287 3.250605 12 H 2.757860 2.861169 2.225363 1.094743 2.058562 13 H 2.274556 2.590131 3.319227 3.750419 2.127237 14 H 2.266258 3.381518 4.144607 4.147007 2.159111 15 H 2.844833 2.705572 2.247493 1.880376 1.105073 16 H 2.916225 3.538000 3.382566 2.574310 1.099334 6 7 8 9 10 6 C 0.000000 7 H 2.330916 0.000000 8 H 2.248304 1.841258 0.000000 9 H 3.147785 2.489121 3.099333 0.000000 10 H 4.045347 4.299593 3.783882 2.432553 0.000000 11 H 4.245308 5.091942 3.698546 4.310629 2.478688 12 H 2.956276 3.815723 2.183150 3.931437 3.159738 13 H 1.111495 2.624033 3.073209 2.804679 3.961069 14 H 1.109165 2.388675 2.515623 3.938963 5.080925 15 H 2.110105 3.845968 2.978896 3.461321 2.899557 16 H 2.140845 3.778087 2.468197 4.503205 4.333479 11 12 13 14 15 11 H 0.000000 12 H 1.789348 0.000000 13 H 4.689168 3.727418 0.000000 14 H 5.132778 3.623405 1.865099 0.000000 15 H 2.517384 1.969964 2.429904 3.100513 0.000000 16 H 3.236441 1.734149 3.098744 2.512205 1.880423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718238 0.988476 0.613618 2 6 0 0.410588 1.284724 -0.157662 3 6 0 1.477720 0.370613 -0.270639 4 6 0 1.500060 -0.854509 0.336121 5 6 0 -0.839367 -1.375916 -0.265620 6 6 0 -1.633856 -0.231171 -0.334605 7 1 0 -1.451213 1.797114 0.799355 8 1 0 -0.533443 0.377481 1.529129 9 1 0 0.376275 2.134289 -0.856643 10 1 0 2.265737 0.609545 -1.006320 11 1 0 2.366965 -1.526259 0.247470 12 1 0 0.768102 -1.299103 1.018055 13 1 0 -1.668046 0.272141 -1.325024 14 1 0 -2.595920 -0.216960 0.217189 15 1 0 0.104771 -1.316310 -0.836791 16 1 0 -0.814667 -1.925247 0.686304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0016533 3.4987410 2.4112791 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0525576156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005394 -0.002306 0.007008 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.158638032652 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002562167 0.000715329 0.015918450 2 6 0.001408972 0.000675021 -0.005877160 3 6 0.002712882 0.006383530 0.001604533 4 6 -0.013252366 -0.002017515 0.015884473 5 6 0.007994853 -0.021711287 0.014994915 6 6 -0.001852598 0.007195842 -0.011163612 7 1 -0.000981685 -0.000589195 -0.004347616 8 1 0.002029696 -0.003476576 0.000549980 9 1 -0.000104878 -0.000143166 0.004013684 10 1 -0.000195592 0.000020323 0.005497067 11 1 -0.004619492 -0.003404227 -0.005754356 12 1 0.001319457 -0.003387377 0.024871171 13 1 0.004467507 -0.000616677 -0.001672786 14 1 -0.001158507 0.000027026 -0.001175392 15 1 -0.000883530 0.012763485 -0.034494629 16 1 0.005677450 0.007565462 -0.018848721 ------------------------------------------------------------------- Cartesian Forces: Max 0.034494629 RMS 0.009492604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017914008 RMS 0.003396146 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00766 0.01198 0.01847 0.02040 0.02117 Eigenvalues --- 0.02303 0.02764 0.03357 0.03831 0.04337 Eigenvalues --- 0.04615 0.05839 0.05902 0.06892 0.07131 Eigenvalues --- 0.08226 0.08316 0.08937 0.09314 0.09998 Eigenvalues --- 0.10954 0.12718 0.14789 0.15842 0.15974 Eigenvalues --- 0.17557 0.19506 0.27927 0.30964 0.32368 Eigenvalues --- 0.32612 0.32628 0.32731 0.32941 0.33136 Eigenvalues --- 0.33485 0.33508 0.34423 0.38004 0.40471 Eigenvalues --- 0.45983 0.515261000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 R12 R2 D22 1 0.41462 -0.34398 0.23434 0.22760 0.22298 A21 A34 D26 D38 D5 1 -0.19236 0.17683 0.17210 -0.16532 -0.16051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04971 -0.06005 0.00237 -0.00766 2 R2 0.11247 0.22760 0.01490 0.01198 3 R3 0.00757 -0.00257 -0.00653 0.01847 4 R4 0.01082 -0.01080 0.00297 0.02040 5 R5 -0.03636 0.06579 0.00351 0.02117 6 R6 -0.00270 0.00210 0.00364 0.02303 7 R7 0.03543 -0.03760 0.00502 0.02764 8 R8 -0.00170 0.00259 0.00859 0.03357 9 R9 0.28904 0.41462 0.01885 0.03831 10 R10 0.00564 0.00253 0.01149 0.04337 11 R11 -0.01849 0.00346 -0.00034 0.04615 12 R12 0.48339 0.23434 -0.00024 0.05839 13 R13 0.06190 -0.05779 0.00144 0.05902 14 R14 -0.01579 -0.01001 0.00249 0.06892 15 R15 0.00634 -0.00153 0.00995 0.07131 16 R16 0.01408 -0.00747 -0.00246 0.08226 17 R17 0.01326 -0.00614 0.00141 0.08316 18 R18 0.39969 0.08659 0.00181 0.08937 19 A1 0.08658 -0.00516 -0.00023 0.09314 20 A2 -0.03939 0.03853 -0.00115 0.09998 21 A3 -0.09746 0.03941 -0.00038 0.10954 22 A4 -0.05468 -0.07945 -0.00562 0.12718 23 A5 0.19590 -0.06426 -0.00217 0.14789 24 A6 -0.02242 0.02667 -0.00036 0.15842 25 A7 -0.01647 0.02423 -0.00104 0.15974 26 A8 -0.01062 0.01014 0.00167 0.17557 27 A9 0.02051 -0.02719 -0.00169 0.19506 28 A10 -0.01416 0.02086 -0.00159 0.27927 29 A11 0.02077 -0.02805 0.00093 0.30964 30 A12 -0.00931 0.01418 -0.00661 0.32368 31 A13 0.05620 -0.06733 -0.00235 0.32612 32 A14 -0.02157 0.01388 -0.00056 0.32628 33 A15 0.06087 0.00241 0.00588 0.32731 34 A16 0.08691 -0.06735 -0.00420 0.32941 35 A17 -0.03246 0.07504 -0.00085 0.33136 36 A18 0.08458 -0.12146 0.00017 0.33485 37 A19 -0.04788 -0.00337 -0.00114 0.33508 38 A20 -0.04165 0.13414 0.00941 0.34423 39 A21 0.05752 -0.19236 -0.00179 0.38004 40 A22 -0.07140 0.03239 0.00347 0.40471 41 A23 0.10954 -0.07322 -0.00007 0.45983 42 A24 -0.00868 -0.05082 -0.00179 0.51526 43 A25 -0.00994 -0.01836 0.000001000.00000 44 A26 -0.05888 0.04896 0.000001000.00000 45 A27 0.06885 -0.07644 0.000001000.00000 46 A28 0.00095 -0.05927 0.000001000.00000 47 A29 0.16962 -0.06147 0.000001000.00000 48 A30 0.04714 -0.04069 0.000001000.00000 49 A31 -0.04714 0.03972 0.000001000.00000 50 A32 -0.04262 0.05913 0.000001000.00000 51 A33 -0.04812 0.00470 0.000001000.00000 52 A34 -0.10737 0.17683 0.000001000.00000 53 A35 -0.09184 0.13922 0.000001000.00000 54 A36 0.05386 0.02935 0.000001000.00000 55 D1 -0.01644 -0.09803 0.000001000.00000 56 D2 -0.04617 -0.06622 0.000001000.00000 57 D3 0.01202 -0.01536 0.000001000.00000 58 D4 -0.01771 0.01646 0.000001000.00000 59 D5 0.22593 -0.16051 0.000001000.00000 60 D6 0.19620 -0.12870 0.000001000.00000 61 D7 0.01277 0.00671 0.000001000.00000 62 D8 -0.00250 0.00835 0.000001000.00000 63 D9 -0.01425 0.03297 0.000001000.00000 64 D10 -0.01710 0.00771 0.000001000.00000 65 D11 -0.03237 0.00935 0.000001000.00000 66 D12 -0.04412 0.03397 0.000001000.00000 67 D13 0.01222 -0.00877 0.000001000.00000 68 D14 -0.00305 -0.00713 0.000001000.00000 69 D15 -0.01480 0.01749 0.000001000.00000 70 D16 0.00103 0.04165 0.000001000.00000 71 D17 -0.01986 0.09524 0.000001000.00000 72 D18 0.03447 0.00535 0.000001000.00000 73 D19 0.01358 0.05894 0.000001000.00000 74 D20 -0.01734 -0.02423 0.000001000.00000 75 D21 -0.02420 0.02563 0.000001000.00000 76 D22 -0.15804 0.22298 0.000001000.00000 77 D23 -0.02619 -0.09361 0.000001000.00000 78 D24 0.00136 -0.07512 0.000001000.00000 79 D25 -0.00550 -0.02525 0.000001000.00000 80 D26 -0.13934 0.17210 0.000001000.00000 81 D27 -0.00749 -0.14449 0.000001000.00000 82 D28 0.00402 0.00473 0.000001000.00000 83 D29 0.07477 -0.06391 0.000001000.00000 84 D30 0.07580 -0.03038 0.000001000.00000 85 D31 0.00071 -0.00341 0.000001000.00000 86 D32 0.07146 -0.07205 0.000001000.00000 87 D33 0.07249 -0.03852 0.000001000.00000 88 D34 -0.01741 0.14561 0.000001000.00000 89 D35 0.05335 0.07697 0.000001000.00000 90 D36 0.05438 0.11050 0.000001000.00000 91 D37 0.05265 -0.34398 0.000001000.00000 92 D38 -0.06768 -0.16532 0.000001000.00000 93 D39 -0.09036 -0.07881 0.000001000.00000 94 D40 0.04450 -0.03556 0.000001000.00000 95 D41 0.03677 -0.04534 0.000001000.00000 96 D42 0.06324 0.04349 0.000001000.00000 97 D43 0.03238 0.01793 0.000001000.00000 98 D44 0.21446 -0.07332 0.000001000.00000 99 D45 -0.00663 0.08047 0.000001000.00000 100 D46 -0.06939 0.09367 0.000001000.00000 101 D47 0.11269 0.00242 0.000001000.00000 102 D48 -0.10840 0.15621 0.000001000.00000 103 D49 -0.04350 -0.00426 0.000001000.00000 104 D50 0.13858 -0.09551 0.000001000.00000 105 D51 -0.08251 0.05828 0.000001000.00000 106 D52 -0.05670 0.03877 0.000001000.00000 107 D53 -0.03439 0.08881 0.000001000.00000 108 D54 0.05359 -0.08217 0.000001000.00000 109 D55 0.05030 -0.16014 0.000001000.00000 110 D56 0.11514 0.13266 0.000001000.00000 RFO step: Lambda0=6.726178055D-04 Lambda=-2.07849065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.02674409 RMS(Int)= 0.00176596 Iteration 2 RMS(Cart)= 0.00111767 RMS(Int)= 0.00091839 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00091838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64351 -0.00049 0.00000 0.00753 0.00718 2.65069 R2 3.39364 0.01143 0.00000 0.00223 0.00245 3.39609 R3 2.09209 -0.00053 0.00000 -0.00091 -0.00091 2.09118 R4 2.10908 -0.00184 0.00000 -0.00406 -0.00406 2.10501 R5 2.66387 0.00123 0.00000 -0.00829 -0.00884 2.65503 R6 2.08000 -0.00056 0.00000 -0.00218 -0.00218 2.07782 R7 2.58387 -0.00638 0.00000 -0.01166 -0.01190 2.57198 R8 2.08666 -0.00010 0.00000 -0.00026 -0.00026 2.08640 R9 4.66991 0.01150 0.00000 0.02295 0.02104 4.69095 R10 2.07924 0.00013 0.00000 0.00064 0.00064 2.07988 R11 2.06876 0.00514 0.00000 0.00186 0.00294 2.07170 R12 3.55340 0.01791 0.00000 0.16318 0.16325 3.71664 R13 2.63643 -0.00395 0.00000 0.00217 0.00267 2.63910 R14 2.08829 0.00244 0.00000 -0.01213 -0.01094 2.07735 R15 2.07744 0.00060 0.00000 -0.00110 -0.00125 2.07619 R16 2.10042 -0.00092 0.00000 -0.00128 -0.00128 2.09914 R17 2.09602 -0.00108 0.00000 -0.00236 -0.00236 2.09366 R18 3.27707 0.01272 0.00000 0.15915 0.16066 3.43773 A1 1.83810 0.00113 0.00000 -0.00073 -0.00099 1.83711 A2 2.06244 0.00059 0.00000 0.00114 0.00095 2.06339 A3 2.02039 0.00024 0.00000 -0.00233 -0.00223 2.01816 A4 1.82047 -0.00250 0.00000 -0.01976 -0.01952 1.80095 A5 1.71706 0.00026 0.00000 0.02183 0.02176 1.73882 A6 1.95182 -0.00008 0.00000 0.00111 0.00122 1.95304 A7 2.11499 0.00058 0.00000 -0.00515 -0.00553 2.10946 A8 2.08109 0.00053 0.00000 0.00494 0.00511 2.08620 A9 2.06374 -0.00089 0.00000 0.00016 0.00031 2.06405 A10 2.16256 0.00012 0.00000 0.00110 0.00088 2.16344 A11 2.04128 -0.00016 0.00000 0.00152 0.00158 2.04286 A12 2.06903 0.00017 0.00000 -0.00210 -0.00197 2.06706 A13 1.63637 0.00099 0.00000 0.00481 0.00545 1.64182 A14 2.12251 -0.00077 0.00000 -0.01316 -0.01353 2.10898 A15 2.25155 0.00000 0.00000 -0.00341 -0.00621 2.24535 A16 1.50187 0.00238 0.00000 0.03457 0.03580 1.53766 A17 2.21110 -0.00072 0.00000 -0.01808 -0.01959 2.19151 A18 0.96798 0.00204 0.00000 0.05770 0.05836 1.02634 A19 1.90608 0.00056 0.00000 0.01263 0.01448 1.92056 A20 1.96540 -0.00214 0.00000 -0.05702 -0.05677 1.90863 A21 1.36197 0.00181 0.00000 0.05724 0.05656 1.41853 A22 1.95845 0.00019 0.00000 -0.01576 -0.01664 1.94181 A23 0.80331 0.00419 0.00000 0.07009 0.07074 0.87404 A24 1.44377 0.00049 0.00000 0.01986 0.01966 1.46343 A25 2.00063 0.00166 0.00000 0.03357 0.03579 2.03642 A26 2.05513 0.00033 0.00000 -0.01720 -0.01763 2.03751 A27 2.04352 0.00149 0.00000 0.03276 0.02811 2.07163 A28 1.81399 -0.00161 0.00000 0.00407 0.00461 1.81860 A29 1.75040 0.00217 0.00000 0.03789 0.03771 1.78811 A30 1.74250 0.00017 0.00000 -0.00134 -0.00161 1.74088 A31 2.01876 0.00050 0.00000 -0.00089 -0.00132 2.01744 A32 2.07129 0.00080 0.00000 -0.00806 -0.00840 2.06289 A33 1.99414 -0.00175 0.00000 -0.01696 -0.01711 1.97703 A34 2.26232 -0.00451 0.00000 -0.08591 -0.08509 2.17724 A35 1.90161 -0.00427 0.00000 -0.07751 -0.07707 1.82454 A36 1.57653 0.00152 0.00000 0.00253 0.00135 1.57788 D1 -1.28390 0.00001 0.00000 -0.00057 -0.00020 -1.28410 D2 1.62309 0.00097 0.00000 -0.00078 -0.00069 1.62240 D3 2.97595 0.00202 0.00000 0.02436 0.02464 3.00059 D4 -0.40025 0.00298 0.00000 0.02415 0.02416 -0.37610 D5 0.59152 0.00109 0.00000 0.02403 0.02424 0.61576 D6 -2.78468 0.00206 0.00000 0.02383 0.02376 -2.76092 D7 1.21952 -0.00084 0.00000 0.01535 0.01574 1.23526 D8 -0.87326 -0.00166 0.00000 0.00008 0.00004 -0.87322 D9 -2.91670 -0.00049 0.00000 0.00749 0.00758 -2.90913 D10 -2.88032 -0.00087 0.00000 0.00614 0.00652 -2.87380 D11 1.31008 -0.00169 0.00000 -0.00913 -0.00918 1.30090 D12 -0.73336 -0.00052 0.00000 -0.00172 -0.00164 -0.73500 D13 -0.87004 -0.00157 0.00000 0.00940 0.00966 -0.86037 D14 -2.96282 -0.00239 0.00000 -0.00586 -0.00603 -2.96886 D15 1.27692 -0.00122 0.00000 0.00154 0.00150 1.27842 D16 0.00924 -0.00001 0.00000 -0.00873 -0.00886 0.00038 D17 2.99438 0.00102 0.00000 -0.00496 -0.00531 2.98907 D18 -2.90001 -0.00115 0.00000 -0.00916 -0.00902 -2.90903 D19 0.08513 -0.00012 0.00000 -0.00539 -0.00547 0.07966 D20 0.76599 -0.00026 0.00000 0.00695 0.00765 0.77364 D21 -3.10818 -0.00091 0.00000 -0.02408 -0.02453 -3.13271 D22 -0.05980 -0.00424 0.00000 -0.08368 -0.08383 -0.14362 D23 1.18175 0.00027 0.00000 0.02424 0.02276 1.20451 D24 -2.21683 -0.00128 0.00000 0.00282 0.00376 -2.21307 D25 0.19219 -0.00193 0.00000 -0.02821 -0.02842 0.16376 D26 -3.04262 -0.00526 0.00000 -0.08782 -0.08772 -3.13034 D27 -1.80107 -0.00075 0.00000 0.02011 0.01886 -1.78220 D28 -0.54242 0.00078 0.00000 0.00594 0.00554 -0.53688 D29 1.26201 0.00374 0.00000 0.08044 0.07936 1.34138 D30 -2.58546 0.00021 0.00000 0.01776 0.01809 -2.56737 D31 -2.89417 0.00144 0.00000 0.03532 0.03520 -2.85896 D32 -1.08973 0.00440 0.00000 0.10983 0.10903 -0.98070 D33 1.34599 0.00087 0.00000 0.04715 0.04775 1.39374 D34 1.83289 -0.00140 0.00000 -0.03895 -0.03903 1.79386 D35 -2.64586 0.00155 0.00000 0.03555 0.03479 -2.61106 D36 -0.21014 -0.00197 0.00000 -0.02712 -0.02648 -0.23662 D37 1.26946 0.00464 0.00000 0.08687 0.08586 1.35532 D38 -1.95617 0.00158 0.00000 0.03211 0.03060 -1.92557 D39 -0.03600 -0.00022 0.00000 -0.01297 -0.01308 -0.04908 D40 -1.87887 0.00302 0.00000 0.07215 0.07035 -1.80852 D41 2.26263 0.00320 0.00000 0.08161 0.08035 2.34298 D42 0.41211 0.00170 0.00000 0.04080 0.04115 0.45325 D43 -0.34515 0.00022 0.00000 -0.01189 -0.01180 -0.35695 D44 1.55500 0.00205 0.00000 0.03518 0.03545 1.59046 D45 -2.25898 0.00072 0.00000 -0.00928 -0.00903 -2.26801 D46 -1.22424 -0.00474 0.00000 -0.09072 -0.09072 -1.31496 D47 0.67591 -0.00291 0.00000 -0.04365 -0.04347 0.63244 D48 -3.13807 -0.00424 0.00000 -0.08811 -0.08795 3.05716 D49 1.28589 0.00106 0.00000 -0.00408 -0.00474 1.28115 D50 -3.09715 0.00290 0.00000 0.04299 0.04251 -3.05463 D51 -0.62794 0.00157 0.00000 -0.00147 -0.00197 -0.62991 D52 1.70676 0.00015 0.00000 -0.02992 -0.02713 1.67963 D53 -0.80775 -0.00518 0.00000 -0.09706 -0.09771 -0.90547 D54 -1.83404 0.00052 0.00000 0.02180 0.02252 -1.81152 D55 0.66064 0.00651 0.00000 0.11025 0.11260 0.77323 D56 -0.32081 -0.00184 0.00000 -0.01816 -0.01666 -0.33747 Item Value Threshold Converged? Maximum Force 0.017914 0.000450 NO RMS Force 0.003396 0.000300 NO Maximum Displacement 0.173852 0.001800 NO RMS Displacement 0.026947 0.001200 NO Predicted change in Energy=-1.035752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333447 0.516083 1.748065 2 6 0 -1.042615 0.272204 1.868489 3 6 0 -1.958745 1.334548 1.946615 4 6 0 -1.604201 2.648160 1.913067 5 6 0 -0.005957 2.351387 0.037013 6 6 0 0.567950 1.078369 0.057348 7 1 0 1.026093 -0.343361 1.826641 8 1 0 0.714451 1.408189 2.295616 9 1 0 -1.432350 -0.738605 1.680475 10 1 0 -3.031107 1.077878 1.890603 11 1 0 -2.365158 3.439940 1.986562 12 1 0 -0.600376 3.087508 1.947399 13 1 0 0.033287 0.301582 -0.529725 14 1 0 1.670724 1.000114 -0.015061 15 1 0 -1.104232 2.397557 0.027495 16 1 0 0.551398 3.153027 0.540807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402685 0.000000 3 C 2.442018 1.404981 0.000000 4 C 2.885733 2.441830 1.361031 0.000000 5 C 2.532042 2.958373 2.914434 2.482345 0.000000 6 C 1.797131 2.554222 3.165303 3.259782 1.396553 7 H 1.106606 2.158755 3.426226 3.984358 3.395521 8 H 1.113926 2.135459 2.696888 2.657069 2.551451 9 H 2.167221 1.099535 2.155432 3.399090 3.779368 10 H 3.414111 2.145624 1.104073 2.121874 3.769503 11 H 3.986011 3.434765 2.144631 1.100623 3.248309 12 H 2.742988 2.850919 2.217665 1.096298 2.131849 13 H 2.307473 2.628661 3.341776 3.762317 2.127072 14 H 2.265217 3.382280 4.139210 4.142326 2.154045 15 H 2.926982 2.812504 2.354400 1.966762 1.099286 16 H 2.908341 3.550037 3.403525 2.604726 1.098672 6 7 8 9 10 6 C 0.000000 7 H 2.315515 0.000000 8 H 2.267176 1.839833 0.000000 9 H 3.152322 2.494298 3.097722 0.000000 10 H 4.039064 4.299405 3.781845 2.428949 0.000000 11 H 4.231076 5.083258 3.702366 4.292325 2.456019 12 H 2.995649 3.798794 2.161049 3.924611 3.154408 13 H 1.110818 2.637058 3.109842 2.848695 3.981349 14 H 1.107916 2.369038 2.533813 3.940438 5.073935 15 H 2.130104 3.909967 3.070966 3.560269 2.987569 16 H 2.130308 3.755454 2.480000 4.514300 4.354600 11 12 13 14 15 11 H 0.000000 12 H 1.800055 0.000000 13 H 4.683324 3.781409 0.000000 14 H 5.123239 3.656002 1.853112 0.000000 15 H 2.552339 2.101412 2.448991 3.107256 0.000000 16 H 3.267847 1.819169 3.089533 2.489360 1.890856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693049 1.002825 0.613223 2 6 0 0.441303 1.278979 -0.164278 3 6 0 1.483592 0.343517 -0.276155 4 6 0 1.484291 -0.870948 0.338237 5 6 0 -0.874360 -1.369224 -0.253810 6 6 0 -1.634136 -0.200164 -0.333800 7 1 0 -1.422591 1.817530 0.782339 8 1 0 -0.510436 0.409937 1.538408 9 1 0 0.425270 2.126763 -0.864266 10 1 0 2.273832 0.558514 -1.016611 11 1 0 2.333199 -1.561694 0.221622 12 1 0 0.781967 -1.261393 1.084000 13 1 0 -1.684142 0.271795 -1.338126 14 1 0 -2.595043 -0.161699 0.216342 15 1 0 0.032617 -1.411776 -0.873497 16 1 0 -0.880519 -1.897878 0.709293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9846114 3.4858057 2.4080833 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8560813098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.004139 -0.001447 0.009500 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.147851858090 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005117555 -0.001979454 0.011052245 2 6 0.006602563 -0.001000675 -0.006338842 3 6 -0.000698284 0.001700744 0.000081267 4 6 -0.007023843 0.006043375 0.013892217 5 6 0.006229894 -0.019551940 0.017937724 6 6 -0.003766960 0.008426320 -0.010317527 7 1 -0.001065547 -0.001184377 -0.002931302 8 1 0.002438792 -0.002071906 -0.000565460 9 1 0.000291501 -0.000859328 0.003587384 10 1 -0.000704975 -0.000407129 0.004317150 11 1 -0.002956847 -0.002180517 -0.006162200 12 1 0.000047506 -0.004620709 0.017891417 13 1 0.002853515 -0.001574068 0.000931599 14 1 0.000294643 0.000125437 0.000023039 15 1 0.000089093 0.011142611 -0.027330340 16 1 0.002486504 0.007991617 -0.016068372 ------------------------------------------------------------------- Cartesian Forces: Max 0.027330340 RMS 0.008052336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012844174 RMS 0.002539315 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00805 0.01219 0.01876 0.02065 0.02155 Eigenvalues --- 0.02320 0.02774 0.03446 0.03771 0.04314 Eigenvalues --- 0.04728 0.05880 0.05959 0.06870 0.07021 Eigenvalues --- 0.08178 0.08260 0.08811 0.09125 0.09802 Eigenvalues --- 0.10855 0.12697 0.14635 0.15778 0.15901 Eigenvalues --- 0.17448 0.19463 0.28067 0.31330 0.32364 Eigenvalues --- 0.32615 0.32629 0.32860 0.32970 0.33137 Eigenvalues --- 0.33485 0.33510 0.34402 0.37993 0.40442 Eigenvalues --- 0.45961 0.515171000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 R2 D22 R12 1 0.41312 -0.33293 0.22143 0.22128 0.19761 A21 D55 A34 D26 D38 1 -0.19665 -0.19225 0.18472 0.17174 -0.16343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04787 -0.05294 -0.00079 -0.00805 2 R2 0.09423 0.22143 0.01539 0.01219 3 R3 0.00731 -0.00325 -0.00752 0.01876 4 R4 0.00973 -0.01035 -0.00291 0.02065 5 R5 -0.03776 0.05910 0.00064 0.02155 6 R6 -0.00282 0.00134 0.00271 0.02320 7 R7 0.03505 -0.04879 -0.00665 0.02774 8 R8 -0.00178 0.00106 0.01054 0.03446 9 R9 0.23735 0.41312 -0.00801 0.03771 10 R10 0.00594 0.00239 0.00220 0.04314 11 R11 -0.01383 0.00196 0.00104 0.04728 12 R12 0.47476 0.19761 0.00073 0.05880 13 R13 0.06180 -0.05517 0.00032 0.05959 14 R14 -0.01362 -0.01214 0.00068 0.06870 15 R15 0.00390 -0.00020 0.00529 0.07021 16 R16 0.01315 -0.00680 -0.00131 0.08178 17 R17 0.01231 -0.00833 0.00070 0.08260 18 R18 0.40584 0.05796 0.00125 0.08811 19 A1 0.07970 -0.00432 0.00002 0.09125 20 A2 -0.03765 0.04178 0.00118 0.09802 21 A3 -0.09290 0.03522 -0.00006 0.10855 22 A4 -0.05039 -0.08245 -0.00552 0.12697 23 A5 0.18622 -0.06157 -0.00085 0.14635 24 A6 -0.02018 0.02713 -0.00097 0.15778 25 A7 -0.01572 0.02290 -0.00081 0.15901 26 A8 -0.00975 0.01228 0.00047 0.17448 27 A9 0.02022 -0.02963 0.00044 0.19463 28 A10 -0.01200 0.02120 -0.00094 0.28067 29 A11 0.02005 -0.02649 -0.00037 0.31330 30 A12 -0.01000 0.01191 -0.00365 0.32364 31 A13 0.05581 -0.06595 -0.00085 0.32615 32 A14 -0.02415 0.00882 -0.00004 0.32629 33 A15 0.05188 0.01504 0.00433 0.32860 34 A16 0.08714 -0.06596 -0.00010 0.32970 35 A17 -0.03691 0.08601 0.00024 0.33137 36 A18 0.10193 -0.12780 0.00026 0.33485 37 A19 -0.04382 -0.00360 -0.00008 0.33510 38 A20 -0.05121 0.14221 0.00513 0.34402 39 A21 0.07760 -0.19665 -0.00440 0.37993 40 A22 -0.06687 0.03326 -0.00358 0.40442 41 A23 0.12776 -0.08886 0.00364 0.45961 42 A24 0.00160 -0.05051 -0.00070 0.51517 43 A25 0.00670 -0.01814 0.000001000.00000 44 A26 -0.05758 0.03381 0.000001000.00000 45 A27 0.07333 -0.06965 0.000001000.00000 46 A28 0.00762 -0.06584 0.000001000.00000 47 A29 0.16190 -0.05076 0.000001000.00000 48 A30 0.04397 -0.03618 0.000001000.00000 49 A31 -0.04866 0.03855 0.000001000.00000 50 A32 -0.04400 0.05903 0.000001000.00000 51 A33 -0.05103 0.00697 0.000001000.00000 52 A34 -0.12584 0.18472 0.000001000.00000 53 A35 -0.11476 0.15213 0.000001000.00000 54 A36 0.04227 0.03248 0.000001000.00000 55 D1 -0.00484 -0.10160 0.000001000.00000 56 D2 -0.02797 -0.07825 0.000001000.00000 57 D3 0.02217 -0.01749 0.000001000.00000 58 D4 -0.00096 0.00586 0.000001000.00000 59 D5 0.22404 -0.16202 0.000001000.00000 60 D6 0.20091 -0.13867 0.000001000.00000 61 D7 0.00626 0.01316 0.000001000.00000 62 D8 -0.01188 0.01889 0.000001000.00000 63 D9 -0.02109 0.03889 0.000001000.00000 64 D10 -0.02380 0.01809 0.000001000.00000 65 D11 -0.04194 0.02382 0.000001000.00000 66 D12 -0.05115 0.04382 0.000001000.00000 67 D13 0.00282 0.00157 0.000001000.00000 68 D14 -0.01532 0.00730 0.000001000.00000 69 D15 -0.02453 0.02730 0.000001000.00000 70 D16 -0.00067 0.03894 0.000001000.00000 71 D17 -0.01644 0.09092 0.000001000.00000 72 D18 0.02604 0.01048 0.000001000.00000 73 D19 0.01028 0.06245 0.000001000.00000 74 D20 -0.01441 -0.02616 0.000001000.00000 75 D21 -0.03028 0.03648 0.000001000.00000 76 D22 -0.18143 0.22128 0.000001000.00000 77 D23 -0.01973 -0.09185 0.000001000.00000 78 D24 -0.00088 -0.07570 0.000001000.00000 79 D25 -0.01675 -0.01306 0.000001000.00000 80 D26 -0.16790 0.17174 0.000001000.00000 81 D27 -0.00620 -0.14139 0.000001000.00000 82 D28 0.00266 0.01128 0.000001000.00000 83 D29 0.08010 -0.05027 0.000001000.00000 84 D30 0.06881 -0.00825 0.000001000.00000 85 D31 0.00755 0.00160 0.000001000.00000 86 D32 0.08499 -0.05995 0.000001000.00000 87 D33 0.07370 -0.01793 0.000001000.00000 88 D34 -0.02333 0.14190 0.000001000.00000 89 D35 0.05411 0.08035 0.000001000.00000 90 D36 0.04282 0.12237 0.000001000.00000 91 D37 0.08615 -0.33293 0.000001000.00000 92 D38 -0.05151 -0.16343 0.000001000.00000 93 D39 -0.07813 -0.07745 0.000001000.00000 94 D40 0.04889 -0.02006 0.000001000.00000 95 D41 0.04982 -0.02937 0.000001000.00000 96 D42 0.06919 0.04372 0.000001000.00000 97 D43 0.03224 0.01030 0.000001000.00000 98 D44 0.20891 -0.07337 0.000001000.00000 99 D45 -0.00642 0.07087 0.000001000.00000 100 D46 -0.08963 0.10122 0.000001000.00000 101 D47 0.08704 0.01755 0.000001000.00000 102 D48 -0.12829 0.16179 0.000001000.00000 103 D49 -0.02577 -0.01817 0.000001000.00000 104 D50 0.15089 -0.10184 0.000001000.00000 105 D51 -0.06444 0.04239 0.000001000.00000 106 D52 -0.04386 0.02299 0.000001000.00000 107 D53 -0.06629 0.11106 0.000001000.00000 108 D54 0.04935 -0.08783 0.000001000.00000 109 D55 0.09195 -0.19225 0.000001000.00000 110 D56 0.09479 0.13710 0.000001000.00000 RFO step: Lambda0=7.643908101D-05 Lambda=-1.59064023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.02334149 RMS(Int)= 0.00079976 Iteration 2 RMS(Cart)= 0.00051317 RMS(Int)= 0.00040946 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00040946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65069 -0.00390 0.00000 -0.01614 -0.01638 2.63432 R2 3.39609 0.00680 0.00000 0.04983 0.04971 3.44580 R3 2.09118 0.00004 0.00000 -0.00002 -0.00002 2.09117 R4 2.10501 -0.00110 0.00000 -0.00500 -0.00500 2.10001 R5 2.65503 0.00486 0.00000 0.01627 0.01597 2.67100 R6 2.07782 0.00007 0.00000 0.00010 0.00010 2.07792 R7 2.57198 0.00166 0.00000 0.00116 0.00107 2.57305 R8 2.08640 0.00056 0.00000 0.00248 0.00248 2.08888 R9 4.69095 0.00712 0.00000 0.10762 0.10708 4.79803 R10 2.07988 0.00006 0.00000 0.00107 0.00107 2.08095 R11 2.07170 0.00250 0.00000 0.00071 0.00122 2.07293 R12 3.71664 0.01284 0.00000 0.20029 0.20041 3.91705 R13 2.63910 -0.00342 0.00000 -0.01232 -0.01208 2.62703 R14 2.07735 0.00219 0.00000 -0.00974 -0.00921 2.06814 R15 2.07619 0.00018 0.00000 -0.00348 -0.00386 2.07233 R16 2.09914 -0.00077 0.00000 -0.00290 -0.00290 2.09624 R17 2.09366 0.00028 0.00000 0.00042 0.00042 2.09408 R18 3.43773 0.00920 0.00000 0.15740 0.15799 3.59572 A1 1.83711 0.00045 0.00000 -0.00591 -0.00613 1.83098 A2 2.06339 -0.00018 0.00000 0.00531 0.00494 2.06833 A3 2.01816 0.00118 0.00000 0.01349 0.01351 2.03167 A4 1.80095 -0.00053 0.00000 -0.02600 -0.02585 1.77509 A5 1.73882 -0.00137 0.00000 -0.00386 -0.00384 1.73499 A6 1.95304 0.00000 0.00000 0.00706 0.00677 1.95981 A7 2.10946 0.00076 0.00000 0.00297 0.00284 2.11230 A8 2.08620 -0.00022 0.00000 0.00215 0.00220 2.08840 A9 2.06405 -0.00036 0.00000 -0.00315 -0.00314 2.06091 A10 2.16344 -0.00008 0.00000 0.00898 0.00901 2.17245 A11 2.04286 -0.00036 0.00000 -0.00904 -0.00911 2.03375 A12 2.06706 0.00052 0.00000 0.00209 0.00202 2.06907 A13 1.64182 -0.00052 0.00000 -0.01720 -0.01698 1.62483 A14 2.10898 0.00047 0.00000 -0.00312 -0.00345 2.10553 A15 2.24535 -0.00106 0.00000 -0.00355 -0.00322 2.24213 A16 1.53766 0.00069 0.00000 0.00951 0.00936 1.54702 A17 2.19151 -0.00085 0.00000 -0.00706 -0.00772 2.18380 A18 1.02634 0.00161 0.00000 0.02093 0.02103 1.04737 A19 1.92056 0.00048 0.00000 0.00809 0.00804 1.92860 A20 1.90863 -0.00202 0.00000 -0.02672 -0.02608 1.88255 A21 1.41853 0.00155 0.00000 0.00304 0.00273 1.42126 A22 1.94181 0.00035 0.00000 -0.00568 -0.00620 1.93561 A23 0.87404 0.00346 0.00000 0.05003 0.05026 0.92430 A24 1.46343 0.00016 0.00000 0.00738 0.00782 1.47125 A25 2.03642 0.00132 0.00000 0.02577 0.02639 2.06281 A26 2.03751 0.00135 0.00000 0.01084 0.01027 2.04778 A27 2.07163 0.00015 0.00000 0.00099 -0.00174 2.06989 A28 1.81860 0.00090 0.00000 -0.00159 -0.00121 1.81739 A29 1.78811 -0.00056 0.00000 0.00392 0.00376 1.79187 A30 1.74088 -0.00090 0.00000 -0.01763 -0.01777 1.72312 A31 2.01744 0.00089 0.00000 0.01329 0.01327 2.03071 A32 2.06289 0.00021 0.00000 0.00709 0.00686 2.06975 A33 1.97703 -0.00078 0.00000 -0.01033 -0.01035 1.96668 A34 2.17724 -0.00324 0.00000 -0.03125 -0.03097 2.14627 A35 1.82454 -0.00370 0.00000 -0.04210 -0.04228 1.78226 A36 1.57788 0.00086 0.00000 0.00378 0.00307 1.58095 D1 -1.28410 0.00129 0.00000 -0.01553 -0.01539 -1.29948 D2 1.62240 0.00214 0.00000 -0.00627 -0.00618 1.61622 D3 3.00059 0.00173 0.00000 0.01853 0.01874 3.01933 D4 -0.37610 0.00258 0.00000 0.02779 0.02794 -0.34815 D5 0.61576 0.00044 0.00000 -0.01761 -0.01763 0.59814 D6 -2.76092 0.00129 0.00000 -0.00834 -0.00843 -2.76935 D7 1.23526 -0.00032 0.00000 0.01512 0.01521 1.25048 D8 -0.87322 -0.00144 0.00000 -0.00064 -0.00065 -0.87387 D9 -2.90913 -0.00013 0.00000 0.01508 0.01511 -2.89402 D10 -2.87380 -0.00058 0.00000 0.00557 0.00570 -2.86810 D11 1.30090 -0.00170 0.00000 -0.01020 -0.01016 1.29074 D12 -0.73500 -0.00039 0.00000 0.00553 0.00560 -0.72941 D13 -0.86037 -0.00121 0.00000 0.00404 0.00417 -0.85620 D14 -2.96886 -0.00232 0.00000 -0.01173 -0.01169 -2.98055 D15 1.27842 -0.00102 0.00000 0.00400 0.00407 1.28249 D16 0.00038 0.00016 0.00000 0.00091 0.00095 0.00133 D17 2.98907 0.00077 0.00000 0.01669 0.01663 3.00570 D18 -2.90903 -0.00069 0.00000 -0.00893 -0.00880 -2.91782 D19 0.07966 -0.00008 0.00000 0.00685 0.00688 0.08654 D20 0.77364 -0.00052 0.00000 0.00040 0.00071 0.77435 D21 -3.13271 -0.00184 0.00000 -0.02764 -0.02757 3.12290 D22 -0.14362 -0.00280 0.00000 -0.01401 -0.01387 -0.15749 D23 1.20451 0.00002 0.00000 -0.00143 -0.00198 1.20253 D24 -2.21307 -0.00106 0.00000 -0.01468 -0.01438 -2.22745 D25 0.16376 -0.00238 0.00000 -0.04273 -0.04266 0.12110 D26 -3.13034 -0.00335 0.00000 -0.02910 -0.02896 3.12389 D27 -1.78220 -0.00053 0.00000 -0.01652 -0.01707 -1.79927 D28 -0.53688 0.00097 0.00000 0.01064 0.01057 -0.52632 D29 1.34138 0.00294 0.00000 0.05586 0.05567 1.39704 D30 -2.56737 -0.00056 0.00000 -0.00341 -0.00295 -2.57032 D31 -2.85896 0.00149 0.00000 0.03853 0.03835 -2.82061 D32 -0.98070 0.00346 0.00000 0.08374 0.08345 -0.89725 D33 1.39374 -0.00004 0.00000 0.02448 0.02483 1.41857 D34 1.79386 -0.00073 0.00000 0.00938 0.00937 1.80324 D35 -2.61106 0.00124 0.00000 0.05459 0.05447 -2.55659 D36 -0.23662 -0.00226 0.00000 -0.00468 -0.00414 -0.24076 D37 1.35532 0.00278 0.00000 -0.00952 -0.00934 1.34598 D38 -1.92557 0.00191 0.00000 0.00225 0.00252 -1.92305 D39 -0.04908 0.00026 0.00000 -0.02558 -0.02477 -0.07385 D40 -1.80852 0.00289 0.00000 0.05758 0.05738 -1.75113 D41 2.34298 0.00248 0.00000 0.06204 0.06214 2.40512 D42 0.45325 0.00139 0.00000 0.05127 0.05158 0.50484 D43 -0.35695 0.00042 0.00000 -0.00796 -0.00793 -0.36488 D44 1.59046 0.00072 0.00000 0.00190 0.00205 1.59251 D45 -2.26801 0.00084 0.00000 0.01141 0.01149 -2.25652 D46 -1.31496 -0.00376 0.00000 -0.06551 -0.06575 -1.38071 D47 0.63244 -0.00346 0.00000 -0.05564 -0.05576 0.57668 D48 3.05716 -0.00334 0.00000 -0.04614 -0.04632 3.01084 D49 1.28115 0.00137 0.00000 0.00245 0.00245 1.28360 D50 -3.05463 0.00166 0.00000 0.01232 0.01243 -3.04220 D51 -0.62991 0.00179 0.00000 0.02182 0.02188 -0.60804 D52 1.67963 0.00087 0.00000 -0.00733 -0.00602 1.67361 D53 -0.90547 -0.00476 0.00000 -0.08004 -0.07912 -0.98459 D54 -1.81152 0.00051 0.00000 0.00026 0.00039 -1.81113 D55 0.77323 0.00613 0.00000 0.07769 0.07796 0.85120 D56 -0.33747 -0.00245 0.00000 0.00408 0.00448 -0.33299 Item Value Threshold Converged? Maximum Force 0.012844 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.139831 0.001800 NO RMS Displacement 0.023376 0.001200 NO Predicted change in Energy=-7.500196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330113 0.513937 1.762761 2 6 0 -1.038041 0.270953 1.874141 3 6 0 -1.962628 1.336601 1.959702 4 6 0 -1.622929 2.655012 1.941075 5 6 0 0.011612 2.348379 0.022528 6 6 0 0.568553 1.074842 0.044199 7 1 0 1.025252 -0.345367 1.816955 8 1 0 0.719130 1.405318 2.300391 9 1 0 -1.428557 -0.739083 1.683300 10 1 0 -3.033364 1.066223 1.911747 11 1 0 -2.398327 3.435111 1.994211 12 1 0 -0.623053 3.102840 1.995724 13 1 0 0.038988 0.295815 -0.541623 14 1 0 1.670884 0.977121 -0.013156 15 1 0 -1.077149 2.435416 -0.046500 16 1 0 0.572129 3.151463 0.515953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394020 0.000000 3 C 2.443813 1.413431 0.000000 4 C 2.903510 2.455669 1.361598 0.000000 5 C 2.548535 2.974212 2.945160 2.539010 0.000000 6 C 1.823437 2.564385 3.185051 3.301162 1.390162 7 H 1.106597 2.154135 3.431737 4.003816 3.391710 8 H 1.111279 2.134508 2.704185 2.678821 2.564879 9 H 2.160855 1.099590 2.161040 3.409415 3.790076 10 H 3.411773 2.148298 1.105386 2.124721 3.805910 11 H 4.003900 3.446258 2.143541 1.101191 3.297928 12 H 2.768613 2.864713 2.217061 1.096945 2.205791 13 H 2.332920 2.645094 3.368431 3.806779 2.128858 14 H 2.272903 3.376217 4.150158 4.181333 2.152860 15 H 2.990969 2.894009 2.452818 2.072813 1.094413 16 H 2.927396 3.568565 3.435568 2.663778 1.096627 6 7 8 9 10 6 C 0.000000 7 H 2.316944 0.000000 8 H 2.285233 1.841825 0.000000 9 H 3.156806 2.488786 3.097066 0.000000 10 H 4.057292 4.298131 3.787775 2.426257 0.000000 11 H 4.263308 5.103364 3.732606 4.296629 2.453916 12 H 3.056330 3.826094 2.185374 3.937870 3.156654 13 H 1.109283 2.635663 3.125801 2.859193 4.006482 14 H 1.108140 2.348429 2.538048 3.928086 5.083615 15 H 2.137223 3.952885 3.129795 3.632237 3.088074 16 H 2.129535 3.758423 2.500970 4.527891 4.392726 11 12 13 14 15 11 H 0.000000 12 H 1.806102 0.000000 13 H 4.714461 3.841330 0.000000 14 H 5.160399 3.717046 1.845682 0.000000 15 H 2.628575 2.195982 2.463494 3.111177 0.000000 16 H 3.330062 1.902773 3.091510 2.492987 1.883930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670535 1.018797 0.619564 2 6 0 0.448184 1.275851 -0.171436 3 6 0 1.492488 0.330247 -0.285672 4 6 0 1.508822 -0.879196 0.339571 5 6 0 -0.913939 -1.367163 -0.242400 6 6 0 -1.649329 -0.190779 -0.331126 7 1 0 -1.406052 1.831026 0.774020 8 1 0 -0.496965 0.426060 1.543402 9 1 0 0.432863 2.118014 -0.878277 10 1 0 2.277752 0.549745 -1.032038 11 1 0 2.348601 -1.576018 0.191816 12 1 0 0.825691 -1.258607 1.109421 13 1 0 -1.708093 0.278669 -1.334458 14 1 0 -2.600968 -0.116604 0.231772 15 1 0 -0.042990 -1.482879 -0.894932 16 1 0 -0.923984 -1.895936 0.718272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9475945 3.4172157 2.3726672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3512995065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002527 -0.003805 0.004596 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.139997062394 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005264816 -0.005909488 0.016856980 2 6 0.003926481 0.002798745 -0.005497911 3 6 0.001920414 0.005944181 -0.000940377 4 6 -0.006826900 -0.001233875 0.011079488 5 6 0.005800589 -0.019741029 0.018712822 6 6 -0.001988397 0.013415243 -0.018897958 7 1 -0.000974097 -0.000891273 -0.002494304 8 1 0.002411538 -0.000745512 -0.001451980 9 1 -0.000151194 -0.000586644 0.003054072 10 1 0.000277758 0.000090459 0.003355263 11 1 -0.001991837 -0.002417267 -0.005057471 12 1 -0.000007887 -0.005828260 0.012178353 13 1 0.001308991 -0.001878996 0.002239111 14 1 0.000087544 0.000473895 0.001350811 15 1 -0.000490922 0.008835141 -0.021465454 16 1 0.001962734 0.007674679 -0.013021444 ------------------------------------------------------------------- Cartesian Forces: Max 0.021465454 RMS 0.007858764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011380117 RMS 0.002360025 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01053 0.01148 0.01802 0.02080 0.02191 Eigenvalues --- 0.02327 0.02704 0.03378 0.03846 0.04331 Eigenvalues --- 0.04771 0.05822 0.06019 0.06846 0.06980 Eigenvalues --- 0.08172 0.08304 0.08707 0.08995 0.09715 Eigenvalues --- 0.10792 0.12670 0.14513 0.15740 0.15916 Eigenvalues --- 0.17315 0.19483 0.28251 0.31513 0.32340 Eigenvalues --- 0.32614 0.32629 0.32877 0.33078 0.33137 Eigenvalues --- 0.33485 0.33510 0.34311 0.37998 0.40524 Eigenvalues --- 0.45962 0.514731000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 R12 R2 D22 1 0.45193 -0.30907 0.28803 0.25423 0.21128 A21 D5 A34 D26 D6 1 -0.18674 -0.17027 0.16403 0.15417 -0.14271 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04424 -0.05869 0.00542 -0.01053 2 R2 0.08457 0.25423 0.01653 0.01148 3 R3 0.00726 -0.00331 -0.00410 0.01802 4 R4 0.00892 -0.01123 -0.00206 0.02080 5 R5 -0.03699 0.05787 0.00097 0.02191 6 R6 -0.00266 0.00137 0.00175 0.02327 7 R7 0.03604 -0.06113 -0.00497 0.02704 8 R8 -0.00159 0.00002 0.00539 0.03378 9 R9 0.20496 0.45193 -0.00223 0.03846 10 R10 0.00626 0.00113 0.00096 0.04331 11 R11 -0.01135 -0.00005 0.00050 0.04771 12 R12 0.46894 0.28803 0.00032 0.05822 13 R13 0.06113 -0.06662 0.00027 0.06019 14 R14 -0.01082 -0.01284 -0.00021 0.06846 15 R15 0.00229 -0.00070 0.00299 0.06980 16 R16 0.01235 -0.00756 -0.00069 0.08172 17 R17 0.01195 -0.00819 0.00055 0.08304 18 R18 0.40920 0.13259 0.00087 0.08707 19 A1 0.07544 -0.01071 -0.00003 0.08995 20 A2 -0.03535 0.04196 0.00077 0.09715 21 A3 -0.08484 0.04151 0.00034 0.10792 22 A4 -0.04821 -0.09077 -0.00513 0.12670 23 A5 0.17490 -0.06571 -0.00062 0.14513 24 A6 -0.01502 0.02865 -0.00035 0.15740 25 A7 -0.01390 0.02552 -0.00047 0.15916 26 A8 -0.00951 0.01361 -0.00018 0.17315 27 A9 0.01962 -0.03296 -0.00030 0.19483 28 A10 -0.00973 0.02394 0.00033 0.28251 29 A11 0.01870 -0.02811 -0.00305 0.31513 30 A12 -0.01013 0.01093 -0.00497 0.32340 31 A13 0.05364 -0.06881 -0.00182 0.32614 32 A14 -0.02518 0.00368 0.00001 0.32629 33 A15 0.05203 0.01068 -0.00505 0.32877 34 A16 0.08437 -0.05677 0.00043 0.33078 35 A17 -0.03863 0.07816 -0.00033 0.33137 36 A18 0.11001 -0.11661 -0.00037 0.33485 37 A19 -0.04201 0.00425 -0.00084 0.33510 38 A20 -0.05507 0.11759 0.00949 0.34311 39 A21 0.08756 -0.18674 -0.00220 0.37998 40 A22 -0.06102 0.02806 0.00057 0.40524 41 A23 0.13887 -0.06157 -0.00124 0.45962 42 A24 0.00986 -0.04269 -0.00507 0.51473 43 A25 0.01670 -0.00202 0.000001000.00000 44 A26 -0.05471 0.04042 0.000001000.00000 45 A27 0.07128 -0.06614 0.000001000.00000 46 A28 0.01165 -0.06624 0.000001000.00000 47 A29 0.15218 -0.05021 0.000001000.00000 48 A30 0.04007 -0.04687 0.000001000.00000 49 A31 -0.04548 0.04456 0.000001000.00000 50 A32 -0.04227 0.06002 0.000001000.00000 51 A33 -0.04684 0.00496 0.000001000.00000 52 A34 -0.13511 0.16403 0.000001000.00000 53 A35 -0.12950 0.12022 0.000001000.00000 54 A36 0.03188 0.02920 0.000001000.00000 55 D1 0.00294 -0.10326 0.000001000.00000 56 D2 -0.01409 -0.07570 0.000001000.00000 57 D3 0.02859 -0.00401 0.000001000.00000 58 D4 0.01156 0.02355 0.000001000.00000 59 D5 0.22167 -0.17027 0.000001000.00000 60 D6 0.20464 -0.14271 0.000001000.00000 61 D7 -0.00013 0.01952 0.000001000.00000 62 D8 -0.02055 0.01955 0.000001000.00000 63 D9 -0.02619 0.04345 0.000001000.00000 64 D10 -0.02955 0.02009 0.000001000.00000 65 D11 -0.04997 0.02012 0.000001000.00000 66 D12 -0.05560 0.04402 0.000001000.00000 67 D13 -0.00525 0.00473 0.000001000.00000 68 D14 -0.02567 0.00476 0.000001000.00000 69 D15 -0.03131 0.02866 0.000001000.00000 70 D16 -0.00040 0.03590 0.000001000.00000 71 D17 -0.01105 0.09471 0.000001000.00000 72 D18 0.01996 0.00304 0.000001000.00000 73 D19 0.00930 0.06185 0.000001000.00000 74 D20 -0.01493 -0.02054 0.000001000.00000 75 D21 -0.03569 0.02546 0.000001000.00000 76 D22 -0.19047 0.21128 0.000001000.00000 77 D23 -0.01849 -0.07844 0.000001000.00000 78 D24 -0.00616 -0.07766 0.000001000.00000 79 D25 -0.02692 -0.03166 0.000001000.00000 80 D26 -0.18170 0.15417 0.000001000.00000 81 D27 -0.00972 -0.13555 0.000001000.00000 82 D28 0.00227 0.01781 0.000001000.00000 83 D29 0.08175 -0.01131 0.000001000.00000 84 D30 0.06237 -0.01179 0.000001000.00000 85 D31 0.01155 0.02630 0.000001000.00000 86 D32 0.09102 -0.00283 0.000001000.00000 87 D33 0.07164 -0.00331 0.000001000.00000 88 D34 -0.02471 0.13744 0.000001000.00000 89 D35 0.05476 0.10831 0.000001000.00000 90 D36 0.03539 0.10783 0.000001000.00000 91 D37 0.09965 -0.30907 0.000001000.00000 92 D38 -0.04221 -0.13856 0.000001000.00000 93 D39 -0.06869 -0.07767 0.000001000.00000 94 D40 0.05178 0.01692 0.000001000.00000 95 D41 0.05731 0.01345 0.000001000.00000 96 D42 0.07348 0.06872 0.000001000.00000 97 D43 0.03336 0.00255 0.000001000.00000 98 D44 0.20373 -0.07945 0.000001000.00000 99 D45 -0.00444 0.07667 0.000001000.00000 100 D46 -0.10295 0.06196 0.000001000.00000 101 D47 0.06742 -0.02003 0.000001000.00000 102 D48 -0.14076 0.13608 0.000001000.00000 103 D49 -0.01137 -0.01630 0.000001000.00000 104 D50 0.15899 -0.09829 0.000001000.00000 105 D51 -0.04918 0.05782 0.000001000.00000 106 D52 -0.02919 0.01050 0.000001000.00000 107 D53 -0.08690 0.06005 0.000001000.00000 108 D54 0.04468 -0.07839 0.000001000.00000 109 D55 0.12116 -0.13885 0.000001000.00000 110 D56 0.08234 0.11992 0.000001000.00000 RFO step: Lambda0=2.290136339D-03 Lambda=-1.37545547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03065727 RMS(Int)= 0.00233431 Iteration 2 RMS(Cart)= 0.00152252 RMS(Int)= 0.00144601 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00144600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 -0.00364 0.00000 0.00361 0.00335 2.63767 R2 3.44580 0.01138 0.00000 -0.00988 -0.00944 3.43636 R3 2.09117 -0.00004 0.00000 0.00096 0.00096 2.09212 R4 2.10001 -0.00046 0.00000 0.00071 0.00071 2.10072 R5 2.67100 0.00066 0.00000 -0.01678 -0.01743 2.65357 R6 2.07792 0.00006 0.00000 -0.00035 -0.00035 2.07757 R7 2.57305 -0.00628 0.00000 -0.00292 -0.00335 2.56970 R8 2.08888 -0.00044 0.00000 -0.00134 -0.00134 2.08754 R9 4.79803 0.00517 0.00000 -0.05872 -0.06188 4.73615 R10 2.08095 -0.00055 0.00000 -0.00247 -0.00247 2.07848 R11 2.07293 0.00117 0.00000 -0.00219 -0.00102 2.07190 R12 3.91705 0.00927 0.00000 0.11966 0.12001 4.03706 R13 2.62703 -0.00698 0.00000 -0.00326 -0.00260 2.62443 R14 2.06814 0.00299 0.00000 0.00334 0.00441 2.07255 R15 2.07233 0.00040 0.00000 -0.00164 -0.00110 2.07122 R16 2.09624 -0.00049 0.00000 0.00018 0.00018 2.09642 R17 2.09408 -0.00002 0.00000 0.00296 0.00296 2.09704 R18 3.59572 0.00667 0.00000 0.13054 0.13270 3.72842 A1 1.83098 -0.00048 0.00000 -0.00752 -0.00717 1.82381 A2 2.06833 0.00038 0.00000 -0.01007 -0.01028 2.05804 A3 2.03167 0.00119 0.00000 0.00222 0.00233 2.03399 A4 1.77509 -0.00001 0.00000 0.00995 0.01009 1.78519 A5 1.73499 -0.00189 0.00000 0.01342 0.01299 1.74797 A6 1.95981 0.00002 0.00000 -0.00214 -0.00222 1.95759 A7 2.11230 0.00081 0.00000 -0.00318 -0.00379 2.10851 A8 2.08840 0.00019 0.00000 -0.00122 -0.00090 2.08750 A9 2.06091 -0.00077 0.00000 0.00460 0.00483 2.06574 A10 2.17245 0.00042 0.00000 -0.00191 -0.00264 2.16981 A11 2.03375 -0.00017 0.00000 0.00506 0.00537 2.03913 A12 2.06907 -0.00015 0.00000 -0.00348 -0.00313 2.06595 A13 1.62483 0.00050 0.00000 0.01395 0.01570 1.64053 A14 2.10553 -0.00021 0.00000 -0.00804 -0.00879 2.09674 A15 2.24213 -0.00059 0.00000 -0.01465 -0.01963 2.22249 A16 1.54702 0.00129 0.00000 0.03710 0.03940 1.58642 A17 2.18380 -0.00094 0.00000 -0.04566 -0.04794 2.13586 A18 1.04737 0.00060 0.00000 0.06638 0.06705 1.11441 A19 1.92860 0.00072 0.00000 0.01670 0.02113 1.94973 A20 1.88255 -0.00200 0.00000 -0.08216 -0.08259 1.79995 A21 1.42126 0.00083 0.00000 0.07787 0.07715 1.49840 A22 1.93561 0.00051 0.00000 -0.01966 -0.02080 1.91481 A23 0.92430 0.00258 0.00000 0.08585 0.08646 1.01076 A24 1.47125 0.00032 0.00000 0.02794 0.02771 1.49896 A25 2.06281 0.00099 0.00000 0.03134 0.03277 2.09558 A26 2.04778 0.00140 0.00000 -0.00118 -0.00096 2.04681 A27 2.06989 -0.00027 0.00000 0.02090 0.01285 2.08274 A28 1.81739 -0.00035 0.00000 0.02245 0.02288 1.84027 A29 1.79187 -0.00074 0.00000 0.01660 0.01647 1.80835 A30 1.72312 -0.00092 0.00000 -0.00782 -0.00802 1.71510 A31 2.03071 0.00086 0.00000 -0.00051 -0.00094 2.02977 A32 2.06975 0.00075 0.00000 -0.01511 -0.01537 2.05438 A33 1.96668 -0.00029 0.00000 -0.00597 -0.00599 1.96070 A34 2.14627 -0.00139 0.00000 -0.09653 -0.09660 2.04967 A35 1.78226 -0.00305 0.00000 -0.10252 -0.10142 1.68084 A36 1.58095 -0.00010 0.00000 -0.01570 -0.01769 1.56326 D1 -1.29948 0.00120 0.00000 0.02929 0.02993 -1.26956 D2 1.61622 0.00231 0.00000 0.03093 0.03126 1.64748 D3 3.01933 0.00136 0.00000 0.02728 0.02755 3.04688 D4 -0.34815 0.00247 0.00000 0.02893 0.02889 -0.31926 D5 0.59814 -0.00084 0.00000 0.04182 0.04218 0.64032 D6 -2.76935 0.00027 0.00000 0.04346 0.04352 -2.72583 D7 1.25048 -0.00105 0.00000 0.00522 0.00564 1.25612 D8 -0.87387 -0.00153 0.00000 -0.01086 -0.01097 -0.88484 D9 -2.89402 -0.00072 0.00000 -0.00661 -0.00652 -2.90054 D10 -2.86810 -0.00084 0.00000 -0.00471 -0.00435 -2.87245 D11 1.29074 -0.00132 0.00000 -0.02078 -0.02096 1.26978 D12 -0.72941 -0.00051 0.00000 -0.01654 -0.01651 -0.74592 D13 -0.85620 -0.00140 0.00000 -0.00005 0.00035 -0.85584 D14 -2.98055 -0.00189 0.00000 -0.01613 -0.01625 -2.99680 D15 1.28249 -0.00108 0.00000 -0.01188 -0.01181 1.27068 D16 0.00133 0.00043 0.00000 -0.01765 -0.01752 -0.01619 D17 3.00570 0.00135 0.00000 -0.02082 -0.02110 2.98460 D18 -2.91782 -0.00079 0.00000 -0.01855 -0.01814 -2.93596 D19 0.08654 0.00013 0.00000 -0.02172 -0.02171 0.06483 D20 0.77435 0.00025 0.00000 0.01816 0.01862 0.79297 D21 3.12290 -0.00071 0.00000 -0.03582 -0.03672 3.08618 D22 -0.15749 -0.00137 0.00000 -0.09435 -0.09399 -0.25148 D23 1.20253 0.00088 0.00000 0.03942 0.03764 1.24017 D24 -2.22745 -0.00069 0.00000 0.02076 0.02163 -2.20582 D25 0.12110 -0.00164 0.00000 -0.03321 -0.03371 0.08739 D26 3.12389 -0.00230 0.00000 -0.09175 -0.09098 3.03291 D27 -1.79927 -0.00006 0.00000 0.04202 0.04065 -1.75862 D28 -0.52632 0.00100 0.00000 0.00249 0.00213 -0.52419 D29 1.39704 0.00224 0.00000 0.06610 0.06495 1.46199 D30 -2.57032 -0.00067 0.00000 -0.00516 -0.00519 -2.57551 D31 -2.82061 0.00145 0.00000 0.03170 0.03092 -2.78970 D32 -0.89725 0.00269 0.00000 0.09532 0.09374 -0.80351 D33 1.41857 -0.00022 0.00000 0.02405 0.02360 1.44217 D34 1.80324 -0.00039 0.00000 -0.05754 -0.05816 1.74507 D35 -2.55659 0.00085 0.00000 0.00607 0.00466 -2.55193 D36 -0.24076 -0.00206 0.00000 -0.06519 -0.06548 -0.30624 D37 1.34598 0.00298 0.00000 0.13661 0.13359 1.47957 D38 -1.92305 0.00233 0.00000 0.08151 0.07866 -1.84439 D39 -0.07385 0.00044 0.00000 0.01979 0.01825 -0.05560 D40 -1.75113 0.00184 0.00000 0.05466 0.05212 -1.69901 D41 2.40512 0.00193 0.00000 0.06385 0.06233 2.46745 D42 0.50484 0.00083 0.00000 0.01975 0.01931 0.52415 D43 -0.36488 0.00003 0.00000 -0.01104 -0.01100 -0.37587 D44 1.59251 -0.00069 0.00000 0.02314 0.02356 1.61606 D45 -2.25652 0.00106 0.00000 -0.00950 -0.00910 -2.26561 D46 -1.38071 -0.00323 0.00000 -0.10489 -0.10522 -1.48593 D47 0.57668 -0.00394 0.00000 -0.07070 -0.07067 0.50601 D48 3.01084 -0.00220 0.00000 -0.10335 -0.10332 2.90751 D49 1.28360 0.00129 0.00000 0.01129 0.01040 1.29401 D50 -3.04220 0.00057 0.00000 0.04547 0.04496 -2.99724 D51 -0.60804 0.00232 0.00000 0.01283 0.01231 -0.59573 D52 1.67361 0.00117 0.00000 -0.00872 -0.00567 1.66794 D53 -0.98459 -0.00387 0.00000 -0.12034 -0.12001 -1.10460 D54 -1.81113 0.00004 0.00000 0.03986 0.04083 -1.77030 D55 0.85120 0.00492 0.00000 0.15941 0.16121 1.01240 D56 -0.33299 -0.00246 0.00000 -0.06755 -0.06368 -0.39667 Item Value Threshold Converged? Maximum Force 0.011380 0.000450 NO RMS Force 0.002360 0.000300 NO Maximum Displacement 0.165278 0.001800 NO RMS Displacement 0.031200 0.001200 NO Predicted change in Energy=-6.088922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333645 0.510306 1.770830 2 6 0 -1.035108 0.265649 1.892883 3 6 0 -1.952278 1.326869 1.959319 4 6 0 -1.606757 2.641763 1.931059 5 6 0 -0.003092 2.360010 0.025743 6 6 0 0.542644 1.083343 0.057740 7 1 0 1.021068 -0.356410 1.814798 8 1 0 0.732050 1.389882 2.321639 9 1 0 -1.422411 -0.749586 1.725606 10 1 0 -3.023718 1.064325 1.901044 11 1 0 -2.386257 3.417721 1.934932 12 1 0 -0.607491 3.069970 2.073207 13 1 0 0.019745 0.310148 -0.541810 14 1 0 1.646698 0.992384 -0.007386 15 1 0 -1.079913 2.493458 -0.133961 16 1 0 0.573785 3.164748 0.495765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395792 0.000000 3 C 2.434696 1.404209 0.000000 4 C 2.886857 2.444210 1.359827 0.000000 5 C 2.565175 2.989584 2.933500 2.506263 0.000000 6 C 1.818442 2.554540 3.146417 3.249296 1.388787 7 H 1.107105 2.149631 3.419810 3.988487 3.410067 8 H 1.111652 2.137891 2.709402 2.681376 2.598600 9 H 2.161737 1.099403 2.155701 3.402564 3.817537 10 H 3.405257 2.143016 1.104676 2.120611 3.784143 11 H 3.984702 3.429712 2.135554 1.099884 3.231599 12 H 2.743911 2.842462 2.204500 1.096403 2.249767 13 H 2.342414 2.653757 3.343388 3.767894 2.127104 14 H 2.262424 3.366192 4.114903 4.130737 2.143199 15 H 3.091807 3.012182 2.550249 2.136321 1.096748 16 H 2.954576 3.597950 3.449750 2.662394 1.096044 6 7 8 9 10 6 C 0.000000 7 H 2.321429 0.000000 8 H 2.292396 1.841183 0.000000 9 H 3.162729 2.476516 3.094233 0.000000 10 H 4.014607 4.287915 3.793241 2.425950 0.000000 11 H 4.189466 5.086094 3.739720 4.282436 2.438438 12 H 3.054767 3.802507 2.163049 3.920960 3.144902 13 H 1.109376 2.645855 3.142061 2.888603 3.974794 14 H 1.109706 2.351811 2.533563 3.931559 5.045796 15 H 2.158209 4.041477 3.245160 3.754016 3.156271 16 H 2.127224 3.786617 2.551277 4.562819 4.396431 11 12 13 14 15 11 H 0.000000 12 H 1.817707 0.000000 13 H 4.645439 3.853357 0.000000 14 H 5.091127 3.704942 1.843374 0.000000 15 H 2.615552 2.329623 2.478393 3.115068 0.000000 16 H 3.301066 1.972997 3.087437 2.474564 1.892591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653512 1.044098 0.609066 2 6 0 0.476445 1.274576 -0.177264 3 6 0 1.485629 0.304484 -0.288036 4 6 0 1.467994 -0.896471 0.349558 5 6 0 -0.925375 -1.365496 -0.227637 6 6 0 -1.624434 -0.170206 -0.334069 7 1 0 -1.374578 1.874482 0.736378 8 1 0 -0.495023 0.477989 1.552555 9 1 0 0.486552 2.121071 -0.878714 10 1 0 2.272247 0.487082 -1.041826 11 1 0 2.270622 -1.627389 0.172664 12 1 0 0.820583 -1.198360 1.181316 13 1 0 -1.685036 0.275081 -1.348348 14 1 0 -2.579183 -0.079388 0.224192 15 1 0 -0.104843 -1.585825 -0.921206 16 1 0 -0.971821 -1.890654 0.733281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8886058 3.4814031 2.3935274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4170775067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.006203 0.001250 0.008528 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.133660721057 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001444227 -0.005071773 0.010418584 2 6 0.004010174 -0.001151845 -0.004472239 3 6 -0.003105368 0.002647480 -0.001195501 4 6 -0.001641824 0.003651947 0.008881542 5 6 -0.002340556 -0.011525905 0.018775632 6 6 0.000144650 0.007516634 -0.013423758 7 1 -0.000575243 -0.000564628 -0.002170044 8 1 0.002051907 -0.000552746 -0.002446105 9 1 -0.000116548 -0.000816369 0.002631487 10 1 -0.000594293 -0.000372038 0.002306314 11 1 -0.000960370 -0.000800284 -0.005144694 12 1 0.000002781 -0.004626679 0.008571107 13 1 0.000769961 -0.002103290 0.003013588 14 1 -0.000021582 0.000089546 0.001603067 15 1 0.003431999 0.006538483 -0.016568331 16 1 0.000388538 0.007141466 -0.010780649 ------------------------------------------------------------------- Cartesian Forces: Max 0.018775632 RMS 0.005915362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006360917 RMS 0.001666708 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01288 0.01062 0.01825 0.02113 0.02224 Eigenvalues --- 0.02361 0.02726 0.03582 0.04170 0.04471 Eigenvalues --- 0.04914 0.05825 0.06073 0.06783 0.07001 Eigenvalues --- 0.08105 0.08338 0.08623 0.08799 0.09420 Eigenvalues --- 0.10768 0.12585 0.14149 0.15652 0.15905 Eigenvalues --- 0.17376 0.19406 0.28225 0.31775 0.32374 Eigenvalues --- 0.32617 0.32629 0.32901 0.33138 0.33222 Eigenvalues --- 0.33486 0.33512 0.34341 0.37935 0.40460 Eigenvalues --- 0.45942 0.514821000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 D37 R2 R12 D22 1 0.45999 -0.29549 0.24657 0.24559 0.21017 A21 D55 A34 D5 D26 1 -0.19317 -0.18009 0.17823 -0.16105 0.15714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04204 -0.06164 -0.00008 -0.01288 2 R2 0.06519 0.24657 0.01339 0.01062 3 R3 0.00729 -0.00329 -0.00329 0.01825 4 R4 0.00874 -0.00905 0.00069 0.02113 5 R5 -0.03963 0.04820 -0.00025 0.02224 6 R6 -0.00250 0.00019 0.00071 0.02361 7 R7 0.03762 -0.07160 -0.00277 0.02726 8 R8 -0.00182 -0.00212 0.00287 0.03582 9 R9 0.14139 0.45999 -0.00067 0.04170 10 R10 0.00635 0.00018 -0.00026 0.04471 11 R11 -0.00596 -0.00186 0.00021 0.04914 12 R12 0.44200 0.24559 0.00006 0.05825 13 R13 0.06186 -0.07207 0.00046 0.06073 14 R14 -0.00661 -0.00731 -0.00071 0.06783 15 R15 0.00123 -0.00120 0.00142 0.07001 16 R16 0.01184 -0.00670 -0.00069 0.08105 17 R17 0.01168 -0.00810 0.00000 0.08338 18 R18 0.40366 0.09545 -0.00011 0.08623 19 A1 0.07065 -0.00759 -0.00053 0.08799 20 A2 -0.03618 0.03780 0.00165 0.09420 21 A3 -0.08041 0.03499 0.00076 0.10768 22 A4 -0.04048 -0.08877 -0.00579 0.12585 23 A5 0.16398 -0.05064 -0.00074 0.14149 24 A6 -0.01666 0.02793 -0.00069 0.15652 25 A7 -0.01409 0.02314 -0.00074 0.15905 26 A8 -0.00901 0.01392 -0.00030 0.17376 27 A9 0.02048 -0.03196 0.00009 0.19406 28 A10 -0.00907 0.02582 0.00021 0.28225 29 A11 0.01886 -0.02728 -0.00102 0.31775 30 A12 -0.01059 0.00793 -0.00232 0.32374 31 A13 0.05709 -0.07064 -0.00020 0.32617 32 A14 -0.02654 0.00227 -0.00013 0.32629 33 A15 0.03568 0.02205 -0.00165 0.32901 34 A16 0.08618 -0.06056 -0.00010 0.33138 35 A17 -0.04728 0.09412 -0.00125 0.33222 36 A18 0.12532 -0.12711 0.00012 0.33486 37 A19 -0.03330 0.00039 0.00047 0.33512 38 A20 -0.06337 0.13511 0.00295 0.34341 39 A21 0.10444 -0.19317 -0.00307 0.37935 40 A22 -0.05691 0.02719 -0.00118 0.40460 41 A23 0.15241 -0.08224 0.00496 0.45942 42 A24 0.02026 -0.04561 0.00082 0.51482 43 A25 0.02645 -0.00595 0.000001000.00000 44 A26 -0.05108 0.02597 0.000001000.00000 45 A27 0.06218 -0.05383 0.000001000.00000 46 A28 0.01834 -0.07118 0.000001000.00000 47 A29 0.14239 -0.03622 0.000001000.00000 48 A30 0.03832 -0.03680 0.000001000.00000 49 A31 -0.04824 0.03958 0.000001000.00000 50 A32 -0.04401 0.05624 0.000001000.00000 51 A33 -0.04591 0.00587 0.000001000.00000 52 A34 -0.14860 0.17823 0.000001000.00000 53 A35 -0.14414 0.13823 0.000001000.00000 54 A36 0.01856 0.03717 0.000001000.00000 55 D1 0.01743 -0.11107 0.000001000.00000 56 D2 0.00650 -0.08888 0.000001000.00000 57 D3 0.03748 -0.01497 0.000001000.00000 58 D4 0.02655 0.00722 0.000001000.00000 59 D5 0.22269 -0.16105 0.000001000.00000 60 D6 0.21176 -0.13886 0.000001000.00000 61 D7 -0.01029 0.02588 0.000001000.00000 62 D8 -0.03280 0.03148 0.000001000.00000 63 D9 -0.03617 0.04766 0.000001000.00000 64 D10 -0.03865 0.02465 0.000001000.00000 65 D11 -0.06116 0.03025 0.000001000.00000 66 D12 -0.06454 0.04642 0.000001000.00000 67 D13 -0.01507 0.01106 0.000001000.00000 68 D14 -0.03758 0.01665 0.000001000.00000 69 D15 -0.04096 0.03283 0.000001000.00000 70 D16 -0.00193 0.03630 0.000001000.00000 71 D17 -0.00931 0.09115 0.000001000.00000 72 D18 0.01250 0.00872 0.000001000.00000 73 D19 0.00513 0.06356 0.000001000.00000 74 D20 -0.01115 -0.02366 0.000001000.00000 75 D21 -0.04121 0.04152 0.000001000.00000 76 D22 -0.21032 0.21017 0.000001000.00000 77 D23 -0.01463 -0.08020 0.000001000.00000 78 D24 -0.00587 -0.07670 0.000001000.00000 79 D25 -0.03592 -0.01151 0.000001000.00000 80 D26 -0.20503 0.15714 0.000001000.00000 81 D27 -0.00934 -0.13324 0.000001000.00000 82 D28 -0.00090 0.02153 0.000001000.00000 83 D29 0.07800 -0.00932 0.000001000.00000 84 D30 0.05222 0.00765 0.000001000.00000 85 D31 0.01341 0.02261 0.000001000.00000 86 D32 0.09231 -0.00823 0.000001000.00000 87 D33 0.06652 0.00874 0.000001000.00000 88 D34 -0.03302 0.12904 0.000001000.00000 89 D35 0.04588 0.09820 0.000001000.00000 90 D36 0.02010 0.11517 0.000001000.00000 91 D37 0.12688 -0.29549 0.000001000.00000 92 D38 -0.03053 -0.13869 0.000001000.00000 93 D39 -0.05829 -0.06893 0.000001000.00000 94 D40 0.04561 0.02304 0.000001000.00000 95 D41 0.05899 0.01616 0.000001000.00000 96 D42 0.07083 0.05687 0.000001000.00000 97 D43 0.03523 0.00096 0.000001000.00000 98 D44 0.19763 -0.07029 0.000001000.00000 99 D45 -0.00295 0.06565 0.000001000.00000 100 D46 -0.11803 0.08437 0.000001000.00000 101 D47 0.04438 0.01312 0.000001000.00000 102 D48 -0.15620 0.14906 0.000001000.00000 103 D49 0.00697 -0.02793 0.000001000.00000 104 D50 0.16938 -0.09918 0.000001000.00000 105 D51 -0.03120 0.03675 0.000001000.00000 106 D52 -0.00924 -0.00433 0.000001000.00000 107 D53 -0.11334 0.09362 0.000001000.00000 108 D54 0.04223 -0.07878 0.000001000.00000 109 D55 0.15882 -0.18009 0.000001000.00000 110 D56 0.06546 0.11148 0.000001000.00000 RFO step: Lambda0=5.056408359D-07 Lambda=-9.98681812D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02382136 RMS(Int)= 0.00117631 Iteration 2 RMS(Cart)= 0.00084673 RMS(Int)= 0.00071501 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00071501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63767 -0.00068 0.00000 -0.00682 -0.00721 2.63046 R2 3.43636 0.00535 0.00000 0.05353 0.05346 3.48982 R3 2.09212 0.00000 0.00000 -0.00010 -0.00010 2.09203 R4 2.10072 -0.00091 0.00000 -0.00440 -0.00440 2.09631 R5 2.65357 0.00523 0.00000 0.01180 0.01126 2.66483 R6 2.07757 0.00039 0.00000 0.00129 0.00129 2.07886 R7 2.56970 0.00145 0.00000 -0.00238 -0.00258 2.56712 R8 2.08754 0.00054 0.00000 0.00159 0.00159 2.08912 R9 4.73615 0.00206 0.00000 0.05734 0.05630 4.79245 R10 2.07848 0.00010 0.00000 -0.00028 -0.00028 2.07820 R11 2.07190 0.00064 0.00000 -0.00080 0.00000 2.07191 R12 4.03706 0.00636 0.00000 0.19409 0.19424 4.23130 R13 2.62443 -0.00065 0.00000 -0.00962 -0.00915 2.61527 R14 2.07255 -0.00023 0.00000 -0.00772 -0.00703 2.06553 R15 2.07122 0.00040 0.00000 -0.00184 -0.00215 2.06907 R16 2.09642 -0.00053 0.00000 -0.00245 -0.00245 2.09396 R17 2.09704 -0.00012 0.00000 0.00012 0.00012 2.09716 R18 3.72842 0.00441 0.00000 0.15678 0.15780 3.88622 A1 1.82381 -0.00056 0.00000 -0.01223 -0.01242 1.81139 A2 2.05804 0.00046 0.00000 0.00703 0.00654 2.06458 A3 2.03399 0.00147 0.00000 0.01913 0.01897 2.05296 A4 1.78519 0.00032 0.00000 -0.01611 -0.01587 1.76932 A5 1.74797 -0.00266 0.00000 -0.02040 -0.02032 1.72766 A6 1.95759 0.00003 0.00000 0.00761 0.00706 1.96466 A7 2.10851 0.00051 0.00000 0.00586 0.00561 2.11412 A8 2.08750 0.00005 0.00000 0.00116 0.00128 2.08878 A9 2.06574 -0.00045 0.00000 -0.00541 -0.00534 2.06040 A10 2.16981 -0.00005 0.00000 0.00467 0.00465 2.17445 A11 2.03913 -0.00029 0.00000 -0.00504 -0.00508 2.03404 A12 2.06595 0.00040 0.00000 0.00216 0.00213 2.06807 A13 1.64053 -0.00001 0.00000 -0.00898 -0.00848 1.63205 A14 2.09674 0.00017 0.00000 -0.00529 -0.00613 2.09061 A15 2.22249 -0.00035 0.00000 -0.00441 -0.00455 2.21794 A16 1.58642 0.00060 0.00000 0.01479 0.01503 1.60145 A17 2.13586 -0.00133 0.00000 -0.03083 -0.03201 2.10385 A18 1.11441 0.00083 0.00000 0.03021 0.03025 1.14467 A19 1.94973 0.00024 0.00000 0.01205 0.01296 1.96270 A20 1.79995 -0.00168 0.00000 -0.04924 -0.04869 1.75126 A21 1.49840 0.00051 0.00000 0.01647 0.01574 1.51415 A22 1.91481 0.00062 0.00000 -0.00698 -0.00816 1.90665 A23 1.01076 0.00218 0.00000 0.06874 0.06931 1.08007 A24 1.49896 0.00027 0.00000 0.01777 0.01860 1.51756 A25 2.09558 0.00091 0.00000 0.02795 0.02792 2.12351 A26 2.04681 0.00147 0.00000 0.01928 0.01857 2.06538 A27 2.08274 -0.00092 0.00000 -0.01133 -0.01634 2.06640 A28 1.84027 0.00100 0.00000 0.00536 0.00625 1.84653 A29 1.80835 -0.00182 0.00000 -0.01238 -0.01273 1.79561 A30 1.71510 -0.00155 0.00000 -0.02825 -0.02862 1.68648 A31 2.02977 0.00099 0.00000 0.01751 0.01743 2.04719 A32 2.05438 0.00059 0.00000 0.00744 0.00705 2.06143 A33 1.96070 -0.00003 0.00000 -0.00158 -0.00195 1.95875 A34 2.04967 -0.00150 0.00000 -0.04338 -0.04309 2.00658 A35 1.68084 -0.00202 0.00000 -0.06454 -0.06442 1.61642 A36 1.56326 -0.00026 0.00000 -0.01204 -0.01312 1.55014 D1 -1.26956 0.00190 0.00000 0.00564 0.00593 -1.26363 D2 1.64748 0.00243 0.00000 0.01326 0.01342 1.66091 D3 3.04688 0.00166 0.00000 0.03040 0.03074 3.07762 D4 -0.31926 0.00218 0.00000 0.03802 0.03823 -0.28103 D5 0.64032 -0.00098 0.00000 -0.01792 -0.01800 0.62232 D6 -2.72583 -0.00046 0.00000 -0.01030 -0.01051 -2.73633 D7 1.25612 -0.00080 0.00000 0.00817 0.00847 1.26459 D8 -0.88484 -0.00152 0.00000 -0.00825 -0.00803 -0.89287 D9 -2.90054 -0.00046 0.00000 0.00640 0.00647 -2.89407 D10 -2.87245 -0.00038 0.00000 0.00345 0.00361 -2.86884 D11 1.26978 -0.00110 0.00000 -0.01297 -0.01290 1.25689 D12 -0.74592 -0.00004 0.00000 0.00168 0.00160 -0.74432 D13 -0.85584 -0.00112 0.00000 0.00003 0.00022 -0.85562 D14 -2.99680 -0.00184 0.00000 -0.01639 -0.01628 -3.01308 D15 1.27068 -0.00078 0.00000 -0.00174 -0.00178 1.26890 D16 -0.01619 -0.00007 0.00000 -0.01122 -0.01122 -0.02741 D17 2.98460 0.00038 0.00000 0.00404 0.00392 2.98853 D18 -2.93596 -0.00065 0.00000 -0.01955 -0.01940 -2.95537 D19 0.06483 -0.00020 0.00000 -0.00429 -0.00426 0.06057 D20 0.79297 0.00010 0.00000 0.01331 0.01379 0.80676 D21 3.08618 -0.00154 0.00000 -0.03763 -0.03771 3.04848 D22 -0.25148 -0.00109 0.00000 -0.02027 -0.02016 -0.27165 D23 1.24017 0.00003 0.00000 0.01196 0.01114 1.25130 D24 -2.20582 -0.00030 0.00000 -0.00163 -0.00110 -2.20691 D25 0.08739 -0.00195 0.00000 -0.05257 -0.05259 0.03480 D26 3.03291 -0.00150 0.00000 -0.03521 -0.03505 2.99786 D27 -1.75862 -0.00038 0.00000 -0.00298 -0.00375 -1.76237 D28 -0.52419 0.00037 0.00000 0.00709 0.00691 -0.51728 D29 1.46199 0.00138 0.00000 0.05182 0.05152 1.51351 D30 -2.57551 -0.00136 0.00000 -0.01927 -0.01878 -2.59428 D31 -2.78970 0.00098 0.00000 0.04119 0.04049 -2.74920 D32 -0.80351 0.00199 0.00000 0.08591 0.08510 -0.71841 D33 1.44217 -0.00075 0.00000 0.01483 0.01480 1.45698 D34 1.74507 -0.00029 0.00000 -0.00248 -0.00287 1.74220 D35 -2.55193 0.00072 0.00000 0.04224 0.04174 -2.51019 D36 -0.30624 -0.00202 0.00000 -0.02885 -0.02856 -0.33480 D37 1.47957 0.00190 0.00000 0.02359 0.02338 1.50295 D38 -1.84439 0.00231 0.00000 0.03826 0.03819 -1.80620 D39 -0.05560 0.00071 0.00000 -0.00812 -0.00787 -0.06347 D40 -1.69901 0.00125 0.00000 0.05056 0.05016 -1.64885 D41 2.46745 0.00117 0.00000 0.05976 0.06004 2.52748 D42 0.52415 0.00083 0.00000 0.04438 0.04433 0.56848 D43 -0.37587 0.00000 0.00000 -0.01095 -0.01086 -0.38674 D44 1.61606 -0.00106 0.00000 -0.01346 -0.01315 1.60292 D45 -2.26561 0.00098 0.00000 0.01664 0.01684 -2.24878 D46 -1.48593 -0.00292 0.00000 -0.09063 -0.09135 -1.57728 D47 0.50601 -0.00397 0.00000 -0.09314 -0.09363 0.41237 D48 2.90751 -0.00194 0.00000 -0.06304 -0.06365 2.84386 D49 1.29401 0.00126 0.00000 0.01441 0.01459 1.30859 D50 -2.99724 0.00021 0.00000 0.01190 0.01230 -2.98494 D51 -0.59573 0.00224 0.00000 0.04200 0.04228 -0.55345 D52 1.66794 0.00141 0.00000 0.01075 0.01253 1.68046 D53 -1.10460 -0.00336 0.00000 -0.10295 -0.10067 -1.20527 D54 -1.77030 -0.00010 0.00000 0.00614 0.00618 -1.76412 D55 1.01240 0.00444 0.00000 0.11876 0.11784 1.13024 D56 -0.39667 -0.00221 0.00000 -0.02303 -0.02197 -0.41863 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.146001 0.001800 NO RMS Displacement 0.023987 0.001200 NO Predicted change in Energy=-5.139363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335804 0.499958 1.788340 2 6 0 -1.030660 0.261229 1.904060 3 6 0 -1.953896 1.325312 1.966777 4 6 0 -1.616202 2.641059 1.953072 5 6 0 0.002704 2.365718 0.020483 6 6 0 0.534005 1.088141 0.049037 7 1 0 1.023292 -0.367593 1.805121 8 1 0 0.750534 1.382085 2.317912 9 1 0 -1.421786 -0.754220 1.742590 10 1 0 -3.024169 1.054893 1.907151 11 1 0 -2.404521 3.407001 1.916933 12 1 0 -0.622883 3.070447 2.129274 13 1 0 0.010567 0.306912 -0.537080 14 1 0 1.637449 0.979530 0.002044 15 1 0 -1.050472 2.544170 -0.211222 16 1 0 0.582845 3.179938 0.466917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391979 0.000000 3 C 2.440445 1.410167 0.000000 4 C 2.902030 2.451296 1.358460 0.000000 5 C 2.591782 3.007420 2.949371 2.536054 0.000000 6 C 1.846732 2.563800 3.150179 3.265011 1.383944 7 H 1.107053 2.150331 3.428659 4.005097 3.420164 8 H 1.109321 2.144817 2.727720 2.705469 2.608632 9 H 2.159671 1.100086 2.158207 3.407348 3.837817 10 H 3.407563 2.145692 1.105517 2.121415 3.799966 11 H 3.997101 3.432717 2.130487 1.099736 3.236591 12 H 2.764548 2.847580 2.200795 1.096406 2.309762 13 H 2.355976 2.654318 3.341490 3.780936 2.132984 14 H 2.261664 3.354464 4.108224 4.141671 2.143420 15 H 3.177862 3.112335 2.654330 2.239108 1.093029 16 H 2.998246 3.631479 3.481992 2.708294 1.094907 6 7 8 9 10 6 C 0.000000 7 H 2.332894 0.000000 8 H 2.298060 1.843562 0.000000 9 H 3.176088 2.476246 3.100607 0.000000 10 H 4.014262 4.291365 3.811058 2.422314 0.000000 11 H 4.183429 5.099996 3.770337 4.279244 2.432380 12 H 3.097630 3.825583 2.184588 3.926302 3.142925 13 H 1.108078 2.639408 3.139191 2.893878 3.967791 14 H 1.109772 2.333028 2.512352 3.923558 5.036447 15 H 2.167562 4.104205 3.315204 3.851575 3.255907 16 H 2.133688 3.817035 2.585841 4.596029 4.427261 11 12 13 14 15 11 H 0.000000 12 H 1.825539 0.000000 13 H 4.633075 3.892021 0.000000 14 H 5.088903 3.742478 1.841144 0.000000 15 H 2.665889 2.436744 2.497462 3.117451 0.000000 16 H 3.328432 2.056501 3.096739 2.483967 1.879308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634365 1.071546 0.611119 2 6 0 0.490457 1.273017 -0.183733 3 6 0 1.489948 0.284655 -0.296552 4 6 0 1.474450 -0.905909 0.357460 5 6 0 -0.953595 -1.364867 -0.213088 6 6 0 -1.628027 -0.162780 -0.337297 7 1 0 -1.359114 1.901934 0.714862 8 1 0 -0.502911 0.501017 1.553356 9 1 0 0.514270 2.115885 -0.890271 10 1 0 2.271851 0.457532 -1.058725 11 1 0 2.249936 -1.656119 0.144798 12 1 0 0.851006 -1.180050 1.216687 13 1 0 -1.681713 0.287656 -1.348269 14 1 0 -2.571916 -0.031566 0.231430 15 1 0 -0.188898 -1.670732 -0.931696 16 1 0 -1.015718 -1.899538 0.740373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8243243 3.4502078 2.3695942 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0178439007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004158 -0.001750 0.005801 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.128291884572 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005135041 -0.007663597 0.015111151 2 6 0.005271969 0.001368226 -0.003481251 3 6 -0.001014888 0.002560039 -0.000685385 4 6 -0.001391209 0.000500537 0.005529832 5 6 -0.001066155 -0.011230208 0.015970533 6 6 0.000970167 0.011596891 -0.019070485 7 1 -0.001000593 -0.000159511 -0.001635514 8 1 0.001357469 0.000029822 -0.002176527 9 1 0.000019493 -0.000308805 0.002085359 10 1 0.000074749 -0.000190019 0.001217186 11 1 -0.000192557 -0.000195173 -0.003693281 12 1 0.000218642 -0.004751249 0.004893405 13 1 -0.000138631 -0.001445149 0.003033469 14 1 -0.000330750 0.000463321 0.002138999 15 1 0.001623816 0.003772282 -0.011466729 16 1 0.000733520 0.005652593 -0.007770760 ------------------------------------------------------------------- Cartesian Forces: Max 0.019070485 RMS 0.005794113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010411659 RMS 0.001634100 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01408 0.00859 0.01806 0.02123 0.02261 Eigenvalues --- 0.02385 0.02723 0.03663 0.04319 0.04665 Eigenvalues --- 0.04999 0.05765 0.06092 0.06733 0.06972 Eigenvalues --- 0.08064 0.08434 0.08560 0.08665 0.09294 Eigenvalues --- 0.10701 0.12491 0.13816 0.15653 0.15930 Eigenvalues --- 0.17363 0.19401 0.28310 0.31895 0.32399 Eigenvalues --- 0.32618 0.32629 0.32903 0.33138 0.33350 Eigenvalues --- 0.33486 0.33514 0.34312 0.37899 0.40499 Eigenvalues --- 0.45945 0.514701000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 D37 D22 1 0.47925 0.32404 0.27428 -0.26953 0.19872 A21 D5 R18 A34 D6 1 -0.18111 -0.16801 0.16083 0.15704 -0.14328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03982 -0.06784 0.00391 -0.01408 2 R2 0.05208 0.27428 0.01097 0.00859 3 R3 0.00729 -0.00403 0.00100 0.01806 4 R4 0.00840 -0.01046 -0.00030 0.02123 5 R5 -0.04094 0.04906 0.00017 0.02261 6 R6 -0.00231 0.00023 0.00029 0.02385 7 R7 0.03868 -0.07417 -0.00125 0.02723 8 R8 -0.00184 -0.00216 -0.00142 0.03663 9 R9 0.09797 0.47925 -0.00020 0.04319 10 R10 0.00667 0.00006 -0.00002 0.04665 11 R11 -0.00240 -0.00288 0.00030 0.04999 12 R12 0.41991 0.32404 -0.00027 0.05765 13 R13 0.06349 -0.07951 0.00049 0.06092 14 R14 -0.00297 -0.00898 -0.00063 0.06733 15 R15 0.00051 -0.00150 0.00052 0.06972 16 R16 0.01138 -0.00779 -0.00066 0.08064 17 R17 0.01131 -0.00837 0.00037 0.08434 18 R18 0.39756 0.16083 0.00021 0.08560 19 A1 0.06772 -0.01322 -0.00064 0.08665 20 A2 -0.03423 0.03669 0.00076 0.09294 21 A3 -0.07158 0.04048 -0.00075 0.10701 22 A4 -0.03665 -0.09422 -0.00452 0.12491 23 A5 0.15259 -0.05847 0.00004 0.13816 24 A6 -0.01244 0.02910 -0.00041 0.15653 25 A7 -0.01301 0.02508 -0.00048 0.15930 26 A8 -0.00879 0.01394 -0.00013 0.17363 27 A9 0.02028 -0.03366 0.00005 0.19401 28 A10 -0.00797 0.02750 0.00091 0.28310 29 A11 0.01851 -0.02919 -0.00480 0.31895 30 A12 -0.01085 0.00793 -0.00262 0.32399 31 A13 0.05833 -0.07246 -0.00087 0.32618 32 A14 -0.02755 -0.00183 -0.00063 0.32629 33 A15 0.03276 0.02107 -0.00377 0.32903 34 A16 0.08470 -0.05252 -0.00061 0.33138 35 A17 -0.05139 0.07877 -0.00117 0.33350 36 A18 0.13253 -0.11387 -0.00006 0.33486 37 A19 -0.02831 0.00392 -0.00034 0.33514 38 A20 -0.06569 0.10848 0.00786 0.34312 39 A21 0.11286 -0.18111 -0.00228 0.37899 40 A22 -0.05181 0.02232 -0.00288 0.40499 41 A23 0.16059 -0.05279 0.00054 0.45945 42 A24 0.02924 -0.03434 -0.00235 0.51470 43 A25 0.03060 0.00813 0.000001000.00000 44 A26 -0.04908 0.03363 0.000001000.00000 45 A27 0.05051 -0.05427 0.000001000.00000 46 A28 0.02277 -0.06853 0.000001000.00000 47 A29 0.13201 -0.04092 0.000001000.00000 48 A30 0.03566 -0.04956 0.000001000.00000 49 A31 -0.04549 0.04490 0.000001000.00000 50 A32 -0.04236 0.05654 0.000001000.00000 51 A33 -0.03885 0.00518 0.000001000.00000 52 A34 -0.15544 0.15704 0.000001000.00000 53 A35 -0.15349 0.10485 0.000001000.00000 54 A36 0.00680 0.03002 0.000001000.00000 55 D1 0.02742 -0.10644 0.000001000.00000 56 D2 0.02177 -0.08171 0.000001000.00000 57 D3 0.04311 0.00101 0.000001000.00000 58 D4 0.03746 0.02574 0.000001000.00000 59 D5 0.22365 -0.16801 0.000001000.00000 60 D6 0.21800 -0.14328 0.000001000.00000 61 D7 -0.01941 0.03135 0.000001000.00000 62 D8 -0.04311 0.03211 0.000001000.00000 63 D9 -0.04386 0.05130 0.000001000.00000 64 D10 -0.04567 0.02659 0.000001000.00000 65 D11 -0.06936 0.02735 0.000001000.00000 66 D12 -0.07011 0.04654 0.000001000.00000 67 D13 -0.02330 0.01444 0.000001000.00000 68 D14 -0.04700 0.01519 0.000001000.00000 69 D15 -0.04774 0.03438 0.000001000.00000 70 D16 -0.00176 0.03007 0.000001000.00000 71 D17 -0.00527 0.08928 0.000001000.00000 72 D18 0.00723 0.00012 0.000001000.00000 73 D19 0.00372 0.05933 0.000001000.00000 74 D20 -0.01052 -0.01588 0.000001000.00000 75 D21 -0.04496 0.02666 0.000001000.00000 76 D22 -0.21960 0.19872 0.000001000.00000 77 D23 -0.01436 -0.06807 0.000001000.00000 78 D24 -0.00889 -0.07374 0.000001000.00000 79 D25 -0.04334 -0.03120 0.000001000.00000 80 D26 -0.21797 0.14086 0.000001000.00000 81 D27 -0.01274 -0.12593 0.000001000.00000 82 D28 -0.00353 0.02735 0.000001000.00000 83 D29 0.07335 0.02059 0.000001000.00000 84 D30 0.04491 0.00118 0.000001000.00000 85 D31 0.01290 0.04504 0.000001000.00000 86 D32 0.08978 0.03828 0.000001000.00000 87 D33 0.06134 0.01887 0.000001000.00000 88 D34 -0.03664 0.12376 0.000001000.00000 89 D35 0.04025 0.11699 0.000001000.00000 90 D36 0.01181 0.09759 0.000001000.00000 91 D37 0.14013 -0.26953 0.000001000.00000 92 D38 -0.02425 -0.10871 0.000001000.00000 93 D39 -0.04951 -0.06545 0.000001000.00000 94 D40 0.04125 0.05133 0.000001000.00000 95 D41 0.05947 0.04968 0.000001000.00000 96 D42 0.06951 0.07574 0.000001000.00000 97 D43 0.03814 -0.00550 0.000001000.00000 98 D44 0.19407 -0.07969 0.000001000.00000 99 D45 -0.00076 0.07333 0.000001000.00000 100 D46 -0.12845 0.04413 0.000001000.00000 101 D47 0.02747 -0.03005 0.000001000.00000 102 D48 -0.16736 0.12296 0.000001000.00000 103 D49 0.02255 -0.01988 0.000001000.00000 104 D50 0.17848 -0.09406 0.000001000.00000 105 D51 -0.01635 0.05895 0.000001000.00000 106 D52 0.01028 -0.00523 0.000001000.00000 107 D53 -0.12675 0.04640 0.000001000.00000 108 D54 0.03756 -0.07198 0.000001000.00000 109 D55 0.18122 -0.12511 0.000001000.00000 110 D56 0.05633 0.09029 0.000001000.00000 RFO step: Lambda0=1.014446599D-03 Lambda=-7.96483135D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.03145283 RMS(Int)= 0.00186146 Iteration 2 RMS(Cart)= 0.00132783 RMS(Int)= 0.00125234 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00125234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63046 -0.00433 0.00000 -0.00533 -0.00558 2.62488 R2 3.48982 0.01041 0.00000 0.02264 0.02291 3.51273 R3 2.09203 -0.00052 0.00000 -0.00177 -0.00177 2.09025 R4 2.09631 -0.00051 0.00000 -0.00166 -0.00166 2.09466 R5 2.66483 0.00165 0.00000 -0.00712 -0.00775 2.65708 R6 2.07886 -0.00003 0.00000 -0.00005 -0.00005 2.07881 R7 2.56712 -0.00144 0.00000 0.00820 0.00778 2.57490 R8 2.08912 -0.00009 0.00000 0.00014 0.00014 2.08926 R9 4.79245 0.00102 0.00000 -0.06487 -0.06739 4.72506 R10 2.07820 0.00012 0.00000 0.00002 0.00002 2.07822 R11 2.07191 0.00001 0.00000 -0.00170 -0.00064 2.07127 R12 4.23130 0.00402 0.00000 0.12736 0.12739 4.35869 R13 2.61527 -0.00476 0.00000 -0.00581 -0.00519 2.61009 R14 2.06553 0.00074 0.00000 -0.00018 0.00068 2.06620 R15 2.06907 0.00066 0.00000 0.00063 0.00089 2.06996 R16 2.09396 -0.00052 0.00000 -0.00159 -0.00159 2.09237 R17 2.09716 -0.00046 0.00000 0.00031 0.00031 2.09747 R18 3.88622 0.00264 0.00000 0.13309 0.13510 4.02132 A1 1.81139 -0.00061 0.00000 -0.00971 -0.00924 1.80215 A2 2.06458 0.00015 0.00000 -0.00514 -0.00535 2.05923 A3 2.05296 0.00118 0.00000 0.00858 0.00856 2.06152 A4 1.76932 0.00064 0.00000 0.00856 0.00865 1.77797 A5 1.72766 -0.00241 0.00000 -0.01032 -0.01072 1.71694 A6 1.96466 0.00018 0.00000 0.00438 0.00445 1.96910 A7 2.11412 0.00057 0.00000 -0.00105 -0.00160 2.11252 A8 2.08878 0.00003 0.00000 -0.00200 -0.00169 2.08709 A9 2.06040 -0.00048 0.00000 0.00402 0.00421 2.06462 A10 2.17445 -0.00013 0.00000 -0.00548 -0.00612 2.16833 A11 2.03404 -0.00011 0.00000 0.00326 0.00357 2.03761 A12 2.06807 0.00028 0.00000 0.00202 0.00232 2.07039 A13 1.63205 0.00055 0.00000 0.01466 0.01638 1.64843 A14 2.09061 0.00019 0.00000 -0.00186 -0.00262 2.08799 A15 2.21794 -0.00044 0.00000 -0.01808 -0.02133 2.19661 A16 1.60145 0.00093 0.00000 0.03058 0.03211 1.63356 A17 2.10385 -0.00134 0.00000 -0.06251 -0.06440 2.03945 A18 1.14467 0.00027 0.00000 0.05898 0.05936 1.20403 A19 1.96270 0.00027 0.00000 0.01624 0.02004 1.98274 A20 1.75126 -0.00163 0.00000 -0.08329 -0.08323 1.66803 A21 1.51415 0.00031 0.00000 0.06514 0.06423 1.57837 A22 1.90665 0.00057 0.00000 -0.01613 -0.01762 1.88903 A23 1.08007 0.00152 0.00000 0.09010 0.09109 1.17116 A24 1.51756 0.00031 0.00000 0.03183 0.03205 1.54960 A25 2.12351 0.00029 0.00000 0.02358 0.02327 2.14678 A26 2.06538 0.00115 0.00000 0.00928 0.00925 2.07463 A27 2.06640 -0.00068 0.00000 -0.00294 -0.01072 2.05567 A28 1.84653 0.00013 0.00000 0.02324 0.02391 1.87044 A29 1.79561 -0.00172 0.00000 -0.00911 -0.00936 1.78625 A30 1.68648 -0.00093 0.00000 -0.02243 -0.02284 1.66364 A31 2.04719 0.00090 0.00000 0.00577 0.00576 2.05296 A32 2.06143 0.00044 0.00000 -0.00666 -0.00670 2.05474 A33 1.95875 0.00029 0.00000 0.00492 0.00485 1.96360 A34 2.00658 -0.00049 0.00000 -0.08422 -0.08431 1.92227 A35 1.61642 -0.00162 0.00000 -0.09866 -0.09790 1.51852 A36 1.55014 -0.00063 0.00000 -0.02923 -0.03094 1.51920 D1 -1.26363 0.00169 0.00000 0.03685 0.03739 -1.22624 D2 1.66091 0.00232 0.00000 0.04258 0.04295 1.70386 D3 3.07762 0.00124 0.00000 0.03529 0.03544 3.11306 D4 -0.28103 0.00187 0.00000 0.04101 0.04101 -0.24002 D5 0.62232 -0.00109 0.00000 0.02195 0.02222 0.64454 D6 -2.73633 -0.00046 0.00000 0.02768 0.02779 -2.70855 D7 1.26459 -0.00061 0.00000 -0.00013 0.00021 1.26480 D8 -0.89287 -0.00085 0.00000 -0.01297 -0.01285 -0.90572 D9 -2.89407 -0.00047 0.00000 -0.00918 -0.00919 -2.90326 D10 -2.86884 -0.00041 0.00000 -0.00606 -0.00577 -2.87460 D11 1.25689 -0.00065 0.00000 -0.01890 -0.01883 1.23806 D12 -0.74432 -0.00027 0.00000 -0.01512 -0.01516 -0.75948 D13 -0.85562 -0.00077 0.00000 -0.00220 -0.00198 -0.85760 D14 -3.01308 -0.00100 0.00000 -0.01503 -0.01504 -3.02813 D15 1.26890 -0.00062 0.00000 -0.01125 -0.01138 1.25752 D16 -0.02741 0.00037 0.00000 -0.01989 -0.01961 -0.04702 D17 2.98853 0.00085 0.00000 -0.02159 -0.02160 2.96693 D18 -2.95537 -0.00031 0.00000 -0.02481 -0.02440 -2.97977 D19 0.06057 0.00017 0.00000 -0.02651 -0.02639 0.03418 D20 0.80676 0.00065 0.00000 0.02557 0.02595 0.83271 D21 3.04848 -0.00051 0.00000 -0.04334 -0.04396 3.00452 D22 -0.27165 -0.00030 0.00000 -0.06913 -0.06844 -0.34009 D23 1.25130 0.00079 0.00000 0.03571 0.03422 1.28552 D24 -2.20691 0.00018 0.00000 0.02723 0.02791 -2.17900 D25 0.03480 -0.00098 0.00000 -0.04168 -0.04200 -0.00720 D26 2.99786 -0.00076 0.00000 -0.06747 -0.06649 2.93138 D27 -1.76237 0.00033 0.00000 0.03737 0.03618 -1.72620 D28 -0.51728 0.00074 0.00000 -0.00301 -0.00341 -0.52069 D29 1.51351 0.00102 0.00000 0.04197 0.04109 1.55460 D30 -2.59428 -0.00068 0.00000 -0.02254 -0.02246 -2.61674 D31 -2.74920 0.00076 0.00000 0.02126 0.02014 -2.72907 D32 -0.71841 0.00104 0.00000 0.06624 0.06463 -0.65378 D33 1.45698 -0.00065 0.00000 0.00173 0.00108 1.45806 D34 1.74220 -0.00014 0.00000 -0.04880 -0.04921 1.69299 D35 -2.51019 0.00014 0.00000 -0.00382 -0.00472 -2.51491 D36 -0.33480 -0.00155 0.00000 -0.06833 -0.06826 -0.40306 D37 1.50295 0.00209 0.00000 0.11086 0.10850 1.61146 D38 -1.80620 0.00229 0.00000 0.08538 0.08362 -1.72258 D39 -0.06347 0.00066 0.00000 0.02216 0.02117 -0.04230 D40 -1.64885 0.00067 0.00000 0.03127 0.02954 -1.61931 D41 2.52748 0.00050 0.00000 0.03813 0.03749 2.56498 D42 0.56848 0.00019 0.00000 0.01141 0.01086 0.57934 D43 -0.38674 0.00033 0.00000 -0.00483 -0.00461 -0.39135 D44 1.60292 -0.00124 0.00000 0.00296 0.00364 1.60656 D45 -2.24878 0.00118 0.00000 0.01067 0.01115 -2.23762 D46 -1.57728 -0.00181 0.00000 -0.10592 -0.10677 -1.68405 D47 0.41237 -0.00338 0.00000 -0.09812 -0.09852 0.31385 D48 2.84386 -0.00096 0.00000 -0.09041 -0.09101 2.75285 D49 1.30859 0.00152 0.00000 0.02813 0.02763 1.33622 D50 -2.98494 -0.00005 0.00000 0.03593 0.03588 -2.94906 D51 -0.55345 0.00237 0.00000 0.04364 0.04339 -0.51006 D52 1.68046 0.00144 0.00000 0.01912 0.02140 1.70186 D53 -1.20527 -0.00214 0.00000 -0.11673 -0.11438 -1.31965 D54 -1.76412 -0.00035 0.00000 0.02998 0.03035 -1.73377 D55 1.13024 0.00299 0.00000 0.16347 0.16261 1.29285 D56 -0.41863 -0.00174 0.00000 -0.06161 -0.05795 -0.47659 Item Value Threshold Converged? Maximum Force 0.010412 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.150547 0.001800 NO RMS Displacement 0.031960 0.001200 NO Predicted change in Energy=-3.879220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336804 0.486539 1.802146 2 6 0 -1.026445 0.249605 1.923821 3 6 0 -1.946082 1.312388 1.966099 4 6 0 -1.597048 2.629368 1.947205 5 6 0 -0.016158 2.383463 0.025673 6 6 0 0.507764 1.105896 0.057867 7 1 0 1.017186 -0.385567 1.801636 8 1 0 0.763399 1.364321 2.327662 9 1 0 -1.414578 -0.770684 1.787852 10 1 0 -3.016812 1.047102 1.891983 11 1 0 -2.378236 3.397631 1.852571 12 1 0 -0.609879 3.035573 2.195928 13 1 0 -0.014607 0.321947 -0.523962 14 1 0 1.611878 0.999389 0.018606 15 1 0 -1.040206 2.599357 -0.290888 16 1 0 0.575633 3.208250 0.437209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389025 0.000000 3 C 2.433203 1.406068 0.000000 4 C 2.890076 2.447326 1.362578 0.000000 5 C 2.622739 3.029356 2.938888 2.500394 0.000000 6 C 1.858855 2.562970 3.115341 3.212600 1.381198 7 H 1.106114 2.143549 3.419219 3.993150 3.448097 8 H 1.108445 2.146910 2.733992 2.704959 2.635435 9 H 2.155958 1.100057 2.157187 3.408672 3.874210 10 H 3.401329 2.144428 1.105591 2.126580 3.777948 11 H 3.981010 3.426730 2.132577 1.099745 3.153649 12 H 2.747517 2.830051 2.192630 1.096069 2.342597 13 H 2.358254 2.649659 3.303328 3.732959 2.133531 14 H 2.251632 3.339576 4.068142 4.083324 2.136870 15 H 3.277339 3.229003 2.751525 2.306520 1.093387 16 H 3.054146 3.678349 3.505831 2.708457 1.095378 6 7 8 9 10 6 C 0.000000 7 H 2.350469 0.000000 8 H 2.298718 1.844781 0.000000 9 H 3.195278 2.462109 3.097293 0.000000 10 H 3.973672 4.281803 3.818433 2.425354 0.000000 11 H 4.099025 5.083706 3.772258 4.278747 2.436045 12 H 3.089350 3.808807 2.167102 3.911734 3.136833 13 H 1.107237 2.640753 3.134262 2.915175 3.921208 14 H 1.109934 2.334729 2.486933 3.927191 4.993655 15 H 2.179052 4.185844 3.411028 3.977247 3.328872 16 H 2.137381 3.869387 2.647480 4.649419 4.437633 11 12 13 14 15 11 H 0.000000 12 H 1.837407 0.000000 13 H 4.549119 3.887920 0.000000 14 H 5.003599 3.717927 1.843573 0.000000 15 H 2.649902 2.561195 2.508541 3.112754 0.000000 16 H 3.280924 2.127993 3.098868 2.475500 1.873983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598655 1.113981 0.600457 2 6 0 0.533698 1.269818 -0.188773 3 6 0 1.486263 0.241694 -0.301045 4 6 0 1.419979 -0.941545 0.371391 5 6 0 -0.979119 -1.354735 -0.199201 6 6 0 -1.606281 -0.132353 -0.341182 7 1 0 -1.300992 1.965303 0.674370 8 1 0 -0.499009 0.554949 1.552405 9 1 0 0.596229 2.117154 -0.887512 10 1 0 2.267042 0.368962 -1.073392 11 1 0 2.132887 -1.743880 0.131687 12 1 0 0.828947 -1.134829 1.273993 13 1 0 -1.643599 0.310852 -1.355160 14 1 0 -2.541708 0.037746 0.231527 15 1 0 -0.288803 -1.759961 -0.944016 16 1 0 -1.086309 -1.897456 0.746218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7351292 3.5184453 2.3827420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0141665673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.006182 0.001258 0.014704 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.124271246561 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847728 -0.006145143 0.012229860 2 6 0.001443260 0.000192671 -0.002028690 3 6 -0.002419684 0.004483603 -0.000477718 4 6 0.000262282 -0.002107555 0.001987914 5 6 -0.004993395 -0.004665693 0.014533701 6 6 0.002795514 0.007526422 -0.016101768 7 1 -0.000129713 -0.000117773 -0.001475345 8 1 0.001242656 0.000262666 -0.002017925 9 1 -0.000352176 -0.000350220 0.001468448 10 1 0.000264577 0.000047686 0.000484903 11 1 0.000992456 -0.000046013 -0.002804320 12 1 0.000171642 -0.003351325 0.002853922 13 1 -0.000289263 -0.001278912 0.002587282 14 1 -0.000190147 0.000108196 0.001721159 15 1 0.001931153 0.001377114 -0.007581570 16 1 0.000118564 0.004064275 -0.005379853 ------------------------------------------------------------------- Cartesian Forces: Max 0.016101768 RMS 0.004494115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008313227 RMS 0.001245760 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01430 0.00784 0.01804 0.02141 0.02278 Eigenvalues --- 0.02413 0.02783 0.03769 0.04495 0.04973 Eigenvalues --- 0.05206 0.05768 0.06091 0.06659 0.06989 Eigenvalues --- 0.08019 0.08475 0.08517 0.08586 0.09029 Eigenvalues --- 0.10722 0.12359 0.13292 0.15643 0.15930 Eigenvalues --- 0.17500 0.19354 0.28280 0.31919 0.32463 Eigenvalues --- 0.32620 0.32629 0.32922 0.33138 0.33401 Eigenvalues --- 0.33486 0.33517 0.34280 0.37853 0.40458 Eigenvalues --- 0.45940 0.514801000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 D37 D22 1 0.49218 0.31977 0.26329 -0.25838 0.19396 A21 D5 A34 R18 D6 1 -0.18349 -0.16313 0.16057 0.15284 -0.14096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03816 -0.07219 0.00100 -0.01430 2 R2 0.03265 0.26329 0.00808 0.00784 3 R3 0.00732 -0.00442 0.00054 0.01804 4 R4 0.00838 -0.01047 -0.00006 0.02141 5 R5 -0.04313 0.04716 -0.00005 0.02278 6 R6 -0.00219 -0.00037 0.00000 0.02413 7 R7 0.04125 -0.07037 -0.00055 0.02783 8 R8 -0.00202 -0.00146 -0.00049 0.03769 9 R9 0.03775 0.49218 -0.00039 0.04495 10 R10 0.00712 0.00128 -0.00018 0.04973 11 R11 0.00251 -0.00316 0.00031 0.05206 12 R12 0.38062 0.31977 -0.00020 0.05768 13 R13 0.06587 -0.08132 0.00041 0.06091 14 R14 0.00056 -0.00828 -0.00052 0.06659 15 R15 0.00074 -0.00214 -0.00044 0.06989 16 R16 0.01107 -0.00759 -0.00075 0.08019 17 R17 0.01091 -0.00817 0.00086 0.08475 18 R18 0.38335 0.15284 0.00019 0.08517 19 A1 0.06655 -0.01165 -0.00036 0.08586 20 A2 -0.03419 0.03206 0.00098 0.09029 21 A3 -0.06649 0.03822 -0.00093 0.10722 22 A4 -0.03057 -0.09266 -0.00402 0.12359 23 A5 0.14200 -0.05150 0.00056 0.13292 24 A6 -0.01244 0.02789 -0.00001 0.15643 25 A7 -0.01347 0.02390 -0.00050 0.15930 26 A8 -0.00818 0.01274 -0.00044 0.17500 27 A9 0.02129 -0.03191 -0.00072 0.19354 28 A10 -0.00805 0.03012 0.00101 0.28280 29 A11 0.01907 -0.03092 -0.00471 0.31919 30 A12 -0.01097 0.00706 -0.00097 0.32463 31 A13 0.06385 -0.07734 -0.00100 0.32620 32 A14 -0.02817 -0.00308 0.00000 0.32629 33 A15 0.01865 0.02852 -0.00262 0.32922 34 A16 0.08549 -0.05363 -0.00048 0.33138 35 A17 -0.05707 0.08595 -0.00233 0.33401 36 A18 0.14246 -0.11782 -0.00045 0.33486 37 A19 -0.01925 0.00042 0.00017 0.33517 38 A20 -0.06769 0.11326 0.00601 0.34280 39 A21 0.12406 -0.18349 -0.00075 0.37853 40 A22 -0.04716 0.02012 0.00174 0.40458 41 A23 0.16799 -0.05940 0.00206 0.45940 42 A24 0.03815 -0.03389 -0.00034 0.51480 43 A25 0.03026 0.01143 0.000001000.00000 44 A26 -0.04678 0.02987 0.000001000.00000 45 A27 0.03424 -0.04849 0.000001000.00000 46 A28 0.02792 -0.06762 0.000001000.00000 47 A29 0.12224 -0.03477 0.000001000.00000 48 A30 0.03536 -0.04752 0.000001000.00000 49 A31 -0.04663 0.04389 0.000001000.00000 50 A32 -0.04210 0.05232 0.000001000.00000 51 A33 -0.03414 0.00320 0.000001000.00000 52 A34 -0.16271 0.16057 0.000001000.00000 53 A35 -0.16018 0.10914 0.000001000.00000 54 A36 -0.00593 0.03465 0.000001000.00000 55 D1 0.04003 -0.10938 0.000001000.00000 56 D2 0.04063 -0.08720 0.000001000.00000 57 D3 0.04906 -0.00314 0.000001000.00000 58 D4 0.04965 0.01903 0.000001000.00000 59 D5 0.22602 -0.16313 0.000001000.00000 60 D6 0.22661 -0.14096 0.000001000.00000 61 D7 -0.03221 0.03903 0.000001000.00000 62 D8 -0.05593 0.03899 0.000001000.00000 63 D9 -0.05498 0.05609 0.000001000.00000 64 D10 -0.05589 0.03117 0.000001000.00000 65 D11 -0.07961 0.03113 0.000001000.00000 66 D12 -0.07866 0.04824 0.000001000.00000 67 D13 -0.03400 0.02054 0.000001000.00000 68 D14 -0.05771 0.02049 0.000001000.00000 69 D15 -0.05676 0.03760 0.000001000.00000 70 D16 -0.00087 0.02739 0.000001000.00000 71 D17 -0.00110 0.08555 0.000001000.00000 72 D18 0.00196 0.00033 0.000001000.00000 73 D19 0.00173 0.05849 0.000001000.00000 74 D20 -0.00978 -0.01805 0.000001000.00000 75 D21 -0.04723 0.03027 0.000001000.00000 76 D22 -0.23219 0.19396 0.000001000.00000 77 D23 -0.01450 -0.06930 0.000001000.00000 78 D24 -0.01158 -0.07470 0.000001000.00000 79 D25 -0.04903 -0.02637 0.000001000.00000 80 D26 -0.23399 0.13731 0.000001000.00000 81 D27 -0.01630 -0.12595 0.000001000.00000 82 D28 -0.00786 0.03297 0.000001000.00000 83 D29 0.06349 0.03094 0.000001000.00000 84 D30 0.03580 0.01027 0.000001000.00000 85 D31 0.00943 0.04935 0.000001000.00000 86 D32 0.08078 0.04732 0.000001000.00000 87 D33 0.05309 0.02665 0.000001000.00000 88 D34 -0.04163 0.11906 0.000001000.00000 89 D35 0.02972 0.11703 0.000001000.00000 90 D36 0.00202 0.09636 0.000001000.00000 91 D37 0.15518 -0.25838 0.000001000.00000 92 D38 -0.02137 -0.10382 0.000001000.00000 93 D39 -0.04177 -0.06085 0.000001000.00000 94 D40 0.02954 0.06482 0.000001000.00000 95 D41 0.05407 0.06128 0.000001000.00000 96 D42 0.06327 0.07523 0.000001000.00000 97 D43 0.04297 -0.00941 0.000001000.00000 98 D44 0.19100 -0.07653 0.000001000.00000 99 D45 0.00179 0.06700 0.000001000.00000 100 D46 -0.13642 0.04854 0.000001000.00000 101 D47 0.01161 -0.01858 0.000001000.00000 102 D48 -0.17760 0.12495 0.000001000.00000 103 D49 0.04094 -0.02581 0.000001000.00000 104 D50 0.18897 -0.09293 0.000001000.00000 105 D51 -0.00024 0.05060 0.000001000.00000 106 D52 0.03191 -0.01455 0.000001000.00000 107 D53 -0.13832 0.05397 0.000001000.00000 108 D54 0.03242 -0.06911 0.000001000.00000 109 D55 0.20059 -0.13573 0.000001000.00000 110 D56 0.04952 0.07678 0.000001000.00000 RFO step: Lambda0=6.930305846D-05 Lambda=-5.37970434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.02641490 RMS(Int)= 0.00133142 Iteration 2 RMS(Cart)= 0.00098412 RMS(Int)= 0.00091343 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00091343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62488 0.00027 0.00000 -0.00111 -0.00143 2.62345 R2 3.51273 0.00831 0.00000 0.06581 0.06584 3.57857 R3 2.09025 0.00001 0.00000 -0.00076 -0.00076 2.08949 R4 2.09466 -0.00027 0.00000 -0.00250 -0.00250 2.09216 R5 2.65708 0.00238 0.00000 0.00241 0.00188 2.65896 R6 2.07881 0.00027 0.00000 0.00125 0.00125 2.08006 R7 2.57490 -0.00266 0.00000 -0.00830 -0.00857 2.56633 R8 2.08926 -0.00030 0.00000 -0.00146 -0.00146 2.08781 R9 4.72506 -0.00057 0.00000 -0.01878 -0.02013 4.70493 R10 2.07822 -0.00050 0.00000 -0.00276 -0.00276 2.07546 R11 2.07127 -0.00016 0.00000 -0.00204 -0.00122 2.07005 R12 4.35869 0.00167 0.00000 0.15972 0.15963 4.51832 R13 2.61009 -0.00110 0.00000 -0.00766 -0.00717 2.60292 R14 2.06620 -0.00020 0.00000 -0.00306 -0.00233 2.06387 R15 2.06996 0.00038 0.00000 0.00051 0.00037 2.07033 R16 2.09237 -0.00032 0.00000 -0.00245 -0.00245 2.08992 R17 2.09747 -0.00026 0.00000 -0.00072 -0.00072 2.09675 R18 4.02132 0.00115 0.00000 0.14769 0.14897 4.17030 A1 1.80215 -0.00096 0.00000 -0.01433 -0.01423 1.78792 A2 2.05923 0.00077 0.00000 0.00728 0.00681 2.06604 A3 2.06152 0.00085 0.00000 0.01600 0.01561 2.07714 A4 1.77797 0.00038 0.00000 -0.00902 -0.00881 1.76916 A5 1.71694 -0.00193 0.00000 -0.02656 -0.02661 1.69034 A6 1.96910 -0.00003 0.00000 0.00855 0.00806 1.97717 A7 2.11252 0.00014 0.00000 0.00355 0.00319 2.11572 A8 2.08709 0.00042 0.00000 0.00172 0.00191 2.08900 A9 2.06462 -0.00049 0.00000 -0.00412 -0.00400 2.06062 A10 2.16833 0.00009 0.00000 -0.00420 -0.00445 2.16388 A11 2.03761 -0.00004 0.00000 0.00188 0.00200 2.03961 A12 2.07039 -0.00002 0.00000 0.00289 0.00300 2.07339 A13 1.64843 0.00101 0.00000 0.00799 0.00892 1.65735 A14 2.08799 -0.00016 0.00000 -0.00382 -0.00462 2.08337 A15 2.19661 0.00020 0.00000 -0.00870 -0.00997 2.18664 A16 1.63356 0.00098 0.00000 0.01989 0.02050 1.65405 A17 2.03945 -0.00142 0.00000 -0.05875 -0.06008 1.97937 A18 1.20403 0.00026 0.00000 0.04471 0.04481 1.24884 A19 1.98274 -0.00003 0.00000 0.01313 0.01524 1.99798 A20 1.66803 -0.00143 0.00000 -0.06915 -0.06876 1.59927 A21 1.57837 0.00026 0.00000 0.04059 0.03964 1.61802 A22 1.88903 0.00076 0.00000 -0.00768 -0.00912 1.87990 A23 1.17116 0.00106 0.00000 0.08567 0.08659 1.25775 A24 1.54960 0.00034 0.00000 0.03016 0.03084 1.58044 A25 2.14678 0.00012 0.00000 0.01807 0.01667 2.16345 A26 2.07463 0.00071 0.00000 0.01197 0.01122 2.08585 A27 2.05567 -0.00053 0.00000 -0.01592 -0.02192 2.03375 A28 1.87044 -0.00036 0.00000 0.00938 0.01027 1.88071 A29 1.78625 -0.00111 0.00000 -0.02129 -0.02157 1.76468 A30 1.66364 -0.00085 0.00000 -0.03144 -0.03185 1.63178 A31 2.05296 0.00061 0.00000 0.01242 0.01230 2.06526 A32 2.05474 0.00079 0.00000 0.00736 0.00703 2.06177 A33 1.96360 0.00011 0.00000 0.00762 0.00701 1.97061 A34 1.92227 -0.00045 0.00000 -0.06192 -0.06166 1.86061 A35 1.51852 -0.00105 0.00000 -0.08473 -0.08425 1.43427 A36 1.51920 -0.00062 0.00000 -0.02962 -0.03071 1.48848 D1 -1.22624 0.00142 0.00000 0.02434 0.02469 -1.20155 D2 1.70386 0.00175 0.00000 0.03016 0.03041 1.73427 D3 3.11306 0.00124 0.00000 0.04151 0.04178 -3.12834 D4 -0.24002 0.00158 0.00000 0.04733 0.04751 -0.19252 D5 0.64454 -0.00117 0.00000 -0.01017 -0.01021 0.63433 D6 -2.70855 -0.00083 0.00000 -0.00434 -0.00449 -2.71304 D7 1.26480 -0.00102 0.00000 -0.00296 -0.00262 1.26218 D8 -0.90572 -0.00097 0.00000 -0.01055 -0.01024 -0.91596 D9 -2.90326 -0.00062 0.00000 -0.00531 -0.00530 -2.90856 D10 -2.87460 -0.00040 0.00000 -0.00444 -0.00427 -2.87887 D11 1.23806 -0.00035 0.00000 -0.01203 -0.01189 1.22617 D12 -0.75948 0.00000 0.00000 -0.00679 -0.00695 -0.76643 D13 -0.85760 -0.00092 0.00000 -0.00586 -0.00573 -0.86333 D14 -3.02813 -0.00087 0.00000 -0.01345 -0.01335 -3.04148 D15 1.25752 -0.00052 0.00000 -0.00821 -0.00841 1.24911 D16 -0.04702 0.00017 0.00000 -0.01638 -0.01628 -0.06330 D17 2.96693 0.00048 0.00000 -0.01084 -0.01086 2.95607 D18 -2.97977 -0.00027 0.00000 -0.02281 -0.02260 -3.00236 D19 0.03418 0.00004 0.00000 -0.01727 -0.01717 0.01700 D20 0.83271 0.00077 0.00000 0.02671 0.02721 0.85992 D21 3.00452 -0.00033 0.00000 -0.04254 -0.04276 2.96176 D22 -0.34009 -0.00028 0.00000 -0.03723 -0.03692 -0.37701 D23 1.28552 0.00078 0.00000 0.02661 0.02562 1.31114 D24 -2.17900 0.00044 0.00000 0.02115 0.02177 -2.15723 D25 -0.00720 -0.00065 0.00000 -0.04810 -0.04820 -0.05540 D26 2.93138 -0.00060 0.00000 -0.04278 -0.04236 2.88902 D27 -1.72620 0.00046 0.00000 0.02105 0.02018 -1.70602 D28 -0.52069 0.00012 0.00000 -0.00532 -0.00566 -0.52635 D29 1.55460 0.00017 0.00000 0.02903 0.02845 1.58305 D30 -2.61674 -0.00089 0.00000 -0.02791 -0.02748 -2.64422 D31 -2.72907 0.00029 0.00000 0.02156 0.02056 -2.70851 D32 -0.65378 0.00034 0.00000 0.05591 0.05467 -0.59911 D33 1.45806 -0.00072 0.00000 -0.00103 -0.00126 1.45680 D34 1.69299 -0.00015 0.00000 -0.02667 -0.02701 1.66598 D35 -2.51491 -0.00009 0.00000 0.00768 0.00710 -2.50781 D36 -0.40306 -0.00115 0.00000 -0.04927 -0.04883 -0.45189 D37 1.61146 0.00200 0.00000 0.06362 0.06279 1.67424 D38 -1.72258 0.00203 0.00000 0.06712 0.06653 -1.65605 D39 -0.04230 0.00058 0.00000 0.01017 0.00990 -0.03240 D40 -1.61931 -0.00029 0.00000 0.02264 0.02184 -1.59746 D41 2.56498 -0.00009 0.00000 0.03250 0.03245 2.59743 D42 0.57934 -0.00002 0.00000 0.01838 0.01794 0.59728 D43 -0.39135 -0.00003 0.00000 -0.00325 -0.00301 -0.39436 D44 1.60656 -0.00134 0.00000 -0.01637 -0.01589 1.59067 D45 -2.23762 0.00087 0.00000 0.02582 0.02621 -2.21142 D46 -1.68405 -0.00177 0.00000 -0.10467 -0.10551 -1.78956 D47 0.31385 -0.00308 0.00000 -0.11778 -0.11838 0.19547 D48 2.75285 -0.00087 0.00000 -0.07559 -0.07629 2.67657 D49 1.33622 0.00115 0.00000 0.03379 0.03381 1.37003 D50 -2.94906 -0.00017 0.00000 0.02068 0.02093 -2.92813 D51 -0.51006 0.00204 0.00000 0.06286 0.06303 -0.44703 D52 1.70186 0.00154 0.00000 0.03567 0.03725 1.73911 D53 -1.31965 -0.00142 0.00000 -0.10317 -0.10034 -1.41999 D54 -1.73377 -0.00073 0.00000 0.00780 0.00783 -1.72594 D55 1.29285 0.00207 0.00000 0.14128 0.13949 1.43234 D56 -0.47659 -0.00117 0.00000 -0.03690 -0.03471 -0.51130 Item Value Threshold Converged? Maximum Force 0.008313 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.140738 0.001800 NO RMS Displacement 0.026765 0.001200 NO Predicted change in Energy=-2.961708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339249 0.471544 1.824354 2 6 0 -1.024750 0.241389 1.941956 3 6 0 -1.944382 1.305984 1.968979 4 6 0 -1.588875 2.616609 1.956264 5 6 0 -0.029384 2.397899 0.027801 6 6 0 0.491774 1.123138 0.052844 7 1 0 1.018676 -0.400306 1.795100 8 1 0 0.780343 1.353396 2.327832 9 1 0 -1.417858 -0.779554 1.820592 10 1 0 -3.014141 1.043866 1.882166 11 1 0 -2.361561 3.382874 1.807858 12 1 0 -0.611079 3.009941 2.254865 13 1 0 -0.033301 0.330289 -0.511771 14 1 0 1.595232 1.008619 0.033437 15 1 0 -1.017845 2.645226 -0.365363 16 1 0 0.570512 3.233665 0.404495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388271 0.000000 3 C 2.435607 1.407060 0.000000 4 C 2.887277 2.441335 1.358044 0.000000 5 C 2.659763 3.050455 2.937289 2.489742 0.000000 6 C 1.893697 2.577997 3.104813 3.191013 1.377406 7 H 1.105712 2.146842 3.423649 3.990873 3.471559 8 H 1.107121 2.154953 2.748663 2.710528 2.652694 9 H 2.157008 1.100721 2.156088 3.403172 3.903609 10 H 3.402370 2.145978 1.104820 2.123769 3.765747 11 H 3.971208 3.416720 2.124493 1.098285 3.094807 12 H 2.744435 2.816722 2.182407 1.095426 2.381760 13 H 2.369859 2.647952 3.279990 3.706517 2.136858 14 H 2.252405 3.330975 4.045197 4.052336 2.137640 15 H 3.370676 3.331997 2.846259 2.390993 1.092156 16 H 3.114290 3.723220 3.533873 2.729780 1.095572 6 7 8 9 10 6 C 0.000000 7 H 2.373597 0.000000 8 H 2.304748 1.848263 0.000000 9 H 3.223641 2.466004 3.104650 0.000000 10 H 3.955268 4.284487 3.833084 2.424206 0.000000 11 H 4.040793 5.073324 3.776336 4.268084 2.429473 12 H 3.102452 3.807528 2.164606 3.898687 3.127149 13 H 1.105939 2.638575 3.126037 2.930643 3.889157 14 H 1.109554 2.328291 2.459098 3.933217 4.966423 15 H 2.184169 4.253267 3.486488 4.082588 3.406015 16 H 2.141071 3.916679 2.697900 4.697326 4.452917 11 12 13 14 15 11 H 0.000000 12 H 1.844745 0.000000 13 H 4.485505 3.894694 0.000000 14 H 4.943872 3.715890 1.846483 0.000000 15 H 2.659434 2.676578 2.519860 3.108969 0.000000 16 H 3.254036 2.206826 3.103824 2.477612 1.860596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548834 1.163755 0.596383 2 6 0 0.586436 1.257166 -0.197174 3 6 0 1.489169 0.183574 -0.308033 4 6 0 1.375268 -0.978588 0.385285 5 6 0 -1.022299 -1.334565 -0.183723 6 6 0 -1.602794 -0.096047 -0.346038 7 1 0 -1.232839 2.031451 0.639278 8 1 0 -0.493197 0.602845 1.549273 9 1 0 0.693159 2.098116 -0.899314 10 1 0 2.265197 0.262649 -1.090435 11 1 0 2.017587 -1.829104 0.120183 12 1 0 0.813356 -1.107237 1.316769 13 1 0 -1.613761 0.349870 -1.358036 14 1 0 -2.518861 0.132764 0.236693 15 1 0 -0.418331 -1.829968 -0.947007 16 1 0 -1.173985 -1.883152 0.752398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6602850 3.5358100 2.3775022 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8282783396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 0.006364 -0.000110 0.018231 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.121179342582 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005143150 -0.007875604 0.015396137 2 6 0.005769072 -0.000548004 -0.001455559 3 6 -0.002938091 0.000080517 0.000361329 4 6 0.001779314 0.001898488 -0.001022145 5 6 -0.002831555 -0.003089129 0.010116512 6 6 0.002868446 0.009200434 -0.018799649 7 1 -0.000616600 0.000328391 -0.000906564 8 1 0.000560656 0.000116261 -0.001819353 9 1 0.000093672 -0.000054729 0.000837782 10 1 -0.000116531 -0.000376735 -0.000389639 11 1 0.000939663 0.001480657 -0.001394772 12 1 0.000843636 -0.002244432 0.000834804 13 1 -0.000409004 -0.000820616 0.002174711 14 1 -0.000608986 0.000148818 0.001884875 15 1 -0.000221067 -0.000881329 -0.003453790 16 1 0.000030526 0.002637014 -0.002364679 ------------------------------------------------------------------- Cartesian Forces: Max 0.018799649 RMS 0.004555818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012033099 RMS 0.001473000 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01415 0.00599 0.01801 0.02149 0.02291 Eigenvalues --- 0.02439 0.02833 0.03840 0.04630 0.05121 Eigenvalues --- 0.05371 0.05793 0.06104 0.06616 0.06984 Eigenvalues --- 0.07942 0.08400 0.08493 0.08642 0.08898 Eigenvalues --- 0.10667 0.12223 0.12816 0.15663 0.15941 Eigenvalues --- 0.17611 0.19332 0.28304 0.31894 0.32500 Eigenvalues --- 0.32625 0.32630 0.32940 0.33138 0.33421 Eigenvalues --- 0.33486 0.33521 0.34242 0.37834 0.40489 Eigenvalues --- 0.45940 0.514881000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 D37 R18 1 0.49253 0.37817 0.28622 -0.22914 0.20480 D22 A21 D5 D6 A34 1 0.17847 -0.16888 -0.16824 -0.14604 0.13921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03716 -0.07483 0.00259 -0.01415 2 R2 0.01378 0.28622 0.00595 0.00599 3 R3 0.00748 -0.00494 0.00022 0.01801 4 R4 0.00852 -0.01150 -0.00002 0.02149 5 R5 -0.04536 0.04746 -0.00016 0.02291 6 R6 -0.00211 -0.00014 -0.00013 0.02439 7 R7 0.04343 -0.07146 0.00027 0.02833 8 R8 -0.00218 -0.00166 -0.00021 0.03840 9 R9 -0.01146 0.49253 -0.00038 0.04630 10 R10 0.00761 0.00085 0.00028 0.05121 11 R11 0.00642 -0.00364 0.00064 0.05371 12 R12 0.34112 0.37817 -0.00017 0.05793 13 R13 0.06904 -0.08447 0.00048 0.06104 14 R14 0.00425 -0.00895 -0.00038 0.06616 15 R15 0.00085 -0.00202 -0.00081 0.06984 16 R16 0.01096 -0.00845 -0.00095 0.07942 17 R17 0.01065 -0.00849 -0.00100 0.08400 18 R18 0.36638 0.20480 -0.00013 0.08493 19 A1 0.06625 -0.01656 -0.00012 0.08642 20 A2 -0.03281 0.03095 0.00037 0.08898 21 A3 -0.05986 0.04168 -0.00065 0.10667 22 A4 -0.02610 -0.09687 -0.00305 0.12223 23 A5 0.13371 -0.05939 0.00019 0.12816 24 A6 -0.00972 0.02814 -0.00073 0.15663 25 A7 -0.01341 0.02444 -0.00051 0.15941 26 A8 -0.00790 0.01299 -0.00068 0.17611 27 A9 0.02189 -0.03285 0.00052 0.19332 28 A10 -0.00746 0.02967 0.00112 0.28304 29 A11 0.01938 -0.03119 0.00698 0.31894 30 A12 -0.01155 0.00760 -0.00083 0.32500 31 A13 0.06824 -0.07661 -0.00039 0.32625 32 A14 -0.02834 -0.00651 -0.00088 0.32630 33 A15 0.01060 0.02954 -0.00391 0.32940 34 A16 0.08470 -0.04689 -0.00099 0.33138 35 A17 -0.05898 0.06714 -0.00243 0.33421 36 A18 0.14829 -0.10397 0.00010 0.33486 37 A19 -0.01222 0.00226 0.00038 0.33521 38 A20 -0.06554 0.08918 0.00806 0.34242 39 A21 0.13101 -0.16888 -0.00245 0.37834 40 A22 -0.04245 0.01645 -0.00521 0.40489 41 A23 0.17160 -0.03140 0.00256 0.45940 42 A24 0.04543 -0.02134 0.00161 0.51488 43 A25 0.02499 0.01997 0.000001000.00000 44 A26 -0.04694 0.03253 0.000001000.00000 45 A27 0.01909 -0.05212 0.000001000.00000 46 A28 0.03195 -0.06404 0.000001000.00000 47 A29 0.11430 -0.04067 0.000001000.00000 48 A30 0.03565 -0.05980 0.000001000.00000 49 A31 -0.04533 0.04680 0.000001000.00000 50 A32 -0.04050 0.05210 0.000001000.00000 51 A33 -0.02765 0.00306 0.000001000.00000 52 A34 -0.16626 0.13921 0.000001000.00000 53 A35 -0.16297 0.07878 0.000001000.00000 54 A36 -0.01623 0.02513 0.000001000.00000 55 D1 0.04978 -0.10199 0.000001000.00000 56 D2 0.05570 -0.07979 0.000001000.00000 57 D3 0.05225 0.01335 0.000001000.00000 58 D4 0.05818 0.03554 0.000001000.00000 59 D5 0.23020 -0.16824 0.000001000.00000 60 D6 0.23612 -0.14604 0.000001000.00000 61 D7 -0.04415 0.04253 0.000001000.00000 62 D8 -0.06708 0.03983 0.000001000.00000 63 D9 -0.06494 0.05749 0.000001000.00000 64 D10 -0.06499 0.03212 0.000001000.00000 65 D11 -0.08792 0.02941 0.000001000.00000 66 D12 -0.08578 0.04708 0.000001000.00000 67 D13 -0.04370 0.02275 0.000001000.00000 68 D14 -0.06662 0.02004 0.000001000.00000 69 D15 -0.06449 0.03770 0.000001000.00000 70 D16 0.00112 0.02030 0.000001000.00000 71 D17 0.00397 0.07906 0.000001000.00000 72 D18 -0.00139 -0.00666 0.000001000.00000 73 D19 0.00146 0.05211 0.000001000.00000 74 D20 -0.01078 -0.00951 0.000001000.00000 75 D21 -0.04728 0.01608 0.000001000.00000 76 D22 -0.24129 0.17847 0.000001000.00000 77 D23 -0.01634 -0.05927 0.000001000.00000 78 D24 -0.01570 -0.06685 0.000001000.00000 79 D25 -0.05221 -0.04126 0.000001000.00000 80 D26 -0.24622 0.12113 0.000001000.00000 81 D27 -0.02126 -0.11662 0.000001000.00000 82 D28 -0.01211 0.03523 0.000001000.00000 83 D29 0.05309 0.04785 0.000001000.00000 84 D30 0.02959 0.00515 0.000001000.00000 85 D31 0.00480 0.06048 0.000001000.00000 86 D32 0.07000 0.07310 0.000001000.00000 87 D33 0.04649 0.03040 0.000001000.00000 88 D34 -0.04421 0.10702 0.000001000.00000 89 D35 0.02099 0.11964 0.000001000.00000 90 D36 -0.00251 0.07694 0.000001000.00000 91 D37 0.16522 -0.22914 0.000001000.00000 92 D38 -0.02223 -0.07480 0.000001000.00000 93 D39 -0.03522 -0.05385 0.000001000.00000 94 D40 0.01863 0.08052 0.000001000.00000 95 D41 0.04771 0.08083 0.000001000.00000 96 D42 0.05728 0.08171 0.000001000.00000 97 D43 0.04822 -0.01355 0.000001000.00000 98 D44 0.19108 -0.08483 0.000001000.00000 99 D45 0.00317 0.07599 0.000001000.00000 100 D46 -0.14012 0.01043 0.000001000.00000 101 D47 0.00275 -0.06084 0.000001000.00000 102 D48 -0.18517 0.09997 0.000001000.00000 103 D49 0.05643 -0.01506 0.000001000.00000 104 D50 0.19930 -0.08634 0.000001000.00000 105 D51 0.01138 0.07448 0.000001000.00000 106 D52 0.05045 -0.00385 0.000001000.00000 107 D53 -0.14135 0.02173 0.000001000.00000 108 D54 0.02654 -0.06549 0.000001000.00000 109 D55 0.20863 -0.08979 0.000001000.00000 110 D56 0.04732 0.05497 0.000001000.00000 RFO step: Lambda0=4.600683430D-04 Lambda=-4.15347732D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.03246393 RMS(Int)= 0.00146749 Iteration 2 RMS(Cart)= 0.00108837 RMS(Int)= 0.00100680 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00100680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62345 -0.00423 0.00000 -0.00886 -0.00876 2.61469 R2 3.57857 0.01203 0.00000 0.05725 0.05745 3.63602 R3 2.08949 -0.00061 0.00000 -0.00333 -0.00333 2.08617 R4 2.09216 -0.00051 0.00000 -0.00287 -0.00287 2.08929 R5 2.65896 0.00272 0.00000 -0.00032 -0.00047 2.65849 R6 2.08006 -0.00008 0.00000 0.00004 0.00004 2.08010 R7 2.56633 0.00246 0.00000 0.01867 0.01843 2.58476 R8 2.08781 0.00023 0.00000 0.00084 0.00084 2.08865 R9 4.70493 -0.00102 0.00000 -0.09947 -0.10133 4.60360 R10 2.07546 0.00056 0.00000 0.00151 0.00151 2.07697 R11 2.07005 0.00007 0.00000 -0.00012 0.00046 2.07052 R12 4.51832 0.00016 0.00000 0.09670 0.09639 4.61472 R13 2.60292 -0.00212 0.00000 -0.00115 -0.00095 2.60197 R14 2.06387 0.00038 0.00000 0.00200 0.00278 2.06666 R15 2.07033 0.00081 0.00000 0.00337 0.00350 2.07383 R16 2.08992 -0.00033 0.00000 -0.00221 -0.00221 2.08771 R17 2.09675 -0.00065 0.00000 -0.00233 -0.00233 2.09442 R18 4.17030 -0.00026 0.00000 0.11767 0.11917 4.28946 A1 1.78792 -0.00076 0.00000 -0.01272 -0.01209 1.77584 A2 2.06604 0.00011 0.00000 0.00093 0.00074 2.06678 A3 2.07714 0.00088 0.00000 0.00831 0.00794 2.08508 A4 1.76916 0.00079 0.00000 0.00418 0.00412 1.77328 A5 1.69034 -0.00183 0.00000 -0.02063 -0.02096 1.66938 A6 1.97717 0.00007 0.00000 0.00824 0.00822 1.98538 A7 2.11572 0.00021 0.00000 -0.00297 -0.00321 2.11251 A8 2.08900 0.00006 0.00000 -0.00155 -0.00139 2.08761 A9 2.06062 -0.00022 0.00000 0.00558 0.00565 2.06627 A10 2.16388 -0.00025 0.00000 -0.01008 -0.01067 2.15321 A11 2.03961 -0.00012 0.00000 0.00393 0.00421 2.04382 A12 2.07339 0.00037 0.00000 0.00511 0.00535 2.07874 A13 1.65735 0.00057 0.00000 0.02000 0.02140 1.67875 A14 2.08337 0.00054 0.00000 0.00579 0.00546 2.08883 A15 2.18664 -0.00028 0.00000 -0.01921 -0.02202 2.16462 A16 1.65405 0.00050 0.00000 0.02076 0.02174 1.67579 A17 1.97937 -0.00113 0.00000 -0.07530 -0.07662 1.90275 A18 1.24884 0.00029 0.00000 0.06110 0.06163 1.31047 A19 1.99798 -0.00026 0.00000 0.01056 0.01369 2.01167 A20 1.59927 -0.00111 0.00000 -0.08099 -0.08062 1.51865 A21 1.61802 0.00054 0.00000 0.06968 0.06885 1.68687 A22 1.87990 0.00100 0.00000 -0.00899 -0.01007 1.86983 A23 1.25775 0.00050 0.00000 0.09097 0.09218 1.34993 A24 1.58044 -0.00008 0.00000 0.03410 0.03400 1.61444 A25 2.16345 -0.00052 0.00000 0.00406 0.00210 2.16556 A26 2.08585 0.00056 0.00000 0.00232 0.00210 2.08795 A27 2.03375 -0.00007 0.00000 -0.00846 -0.01451 2.01925 A28 1.88071 -0.00026 0.00000 0.01947 0.01956 1.90027 A29 1.76468 -0.00141 0.00000 -0.02192 -0.02189 1.74279 A30 1.63178 -0.00035 0.00000 -0.02797 -0.02811 1.60368 A31 2.06526 0.00075 0.00000 0.00512 0.00517 2.07043 A32 2.06177 0.00031 0.00000 0.00163 0.00172 2.06349 A33 1.97061 0.00018 0.00000 0.01110 0.01059 1.98120 A34 1.86061 -0.00035 0.00000 -0.08349 -0.08340 1.77721 A35 1.43427 -0.00065 0.00000 -0.09533 -0.09482 1.33945 A36 1.48848 -0.00020 0.00000 -0.03660 -0.03753 1.45096 D1 -1.20155 0.00153 0.00000 0.03919 0.03947 -1.16208 D2 1.73427 0.00178 0.00000 0.04589 0.04617 1.78045 D3 -3.12834 0.00101 0.00000 0.04207 0.04207 -3.08626 D4 -0.19252 0.00127 0.00000 0.04877 0.04877 -0.14374 D5 0.63433 -0.00082 0.00000 0.00942 0.00952 0.64384 D6 -2.71304 -0.00057 0.00000 0.01612 0.01622 -2.69682 D7 1.26218 -0.00026 0.00000 -0.01003 -0.00994 1.25224 D8 -0.91596 -0.00025 0.00000 -0.01336 -0.01314 -0.92910 D9 -2.90856 -0.00014 0.00000 -0.01461 -0.01477 -2.92333 D10 -2.87887 -0.00011 0.00000 -0.01222 -0.01213 -2.89100 D11 1.22617 -0.00011 0.00000 -0.01555 -0.01533 1.21084 D12 -0.76643 0.00001 0.00000 -0.01680 -0.01695 -0.78339 D13 -0.86333 -0.00037 0.00000 -0.00842 -0.00847 -0.87180 D14 -3.04148 -0.00036 0.00000 -0.01175 -0.01167 -3.05315 D15 1.24911 -0.00025 0.00000 -0.01300 -0.01329 1.23581 D16 -0.06330 0.00070 0.00000 -0.01336 -0.01303 -0.07633 D17 2.95607 0.00080 0.00000 -0.02299 -0.02283 2.93323 D18 -3.00236 0.00042 0.00000 -0.01916 -0.01886 -3.02123 D19 0.01700 0.00052 0.00000 -0.02879 -0.02866 -0.01166 D20 0.85992 0.00092 0.00000 0.03259 0.03295 0.89287 D21 2.96176 0.00016 0.00000 -0.04315 -0.04353 2.91823 D22 -0.37701 0.00011 0.00000 -0.06018 -0.05935 -0.43636 D23 1.31114 0.00109 0.00000 0.03776 0.03656 1.34770 D24 -2.15723 0.00085 0.00000 0.04250 0.04304 -2.11420 D25 -0.05540 0.00009 0.00000 -0.03323 -0.03344 -0.08884 D26 2.88902 0.00004 0.00000 -0.05027 -0.04926 2.83975 D27 -1.70602 0.00102 0.00000 0.04767 0.04665 -1.65937 D28 -0.52635 0.00063 0.00000 -0.01563 -0.01610 -0.54245 D29 1.58305 -0.00001 0.00000 0.00663 0.00591 1.58897 D30 -2.64422 -0.00014 0.00000 -0.02921 -0.02918 -2.67340 D31 -2.70851 0.00014 0.00000 -0.00333 -0.00419 -2.71270 D32 -0.59911 -0.00051 0.00000 0.01893 0.01782 -0.58128 D33 1.45680 -0.00064 0.00000 -0.01691 -0.01727 1.43953 D34 1.66598 0.00010 0.00000 -0.05108 -0.05099 1.61499 D35 -2.50781 -0.00055 0.00000 -0.02883 -0.02898 -2.53678 D36 -0.45189 -0.00067 0.00000 -0.06466 -0.06408 -0.51597 D37 1.67424 0.00148 0.00000 0.09914 0.09718 1.77143 D38 -1.65605 0.00151 0.00000 0.08256 0.08138 -1.57467 D39 -0.03240 0.00051 0.00000 0.02608 0.02552 -0.00688 D40 -1.59746 -0.00027 0.00000 -0.00315 -0.00434 -1.60180 D41 2.59743 -0.00073 0.00000 -0.00156 -0.00249 2.59495 D42 0.59728 -0.00042 0.00000 -0.01058 -0.01112 0.58616 D43 -0.39436 0.00066 0.00000 0.00874 0.00915 -0.38521 D44 1.59067 -0.00090 0.00000 -0.00207 -0.00151 1.58916 D45 -2.21142 0.00110 0.00000 0.02996 0.03052 -2.18090 D46 -1.78956 -0.00048 0.00000 -0.09770 -0.09816 -1.88772 D47 0.19547 -0.00203 0.00000 -0.10851 -0.10882 0.08665 D48 2.67657 -0.00003 0.00000 -0.07648 -0.07679 2.59978 D49 1.37003 0.00143 0.00000 0.04591 0.04545 1.41548 D50 -2.92813 -0.00012 0.00000 0.03510 0.03479 -2.89334 D51 -0.44703 0.00188 0.00000 0.06714 0.06682 -0.38021 D52 1.73911 0.00164 0.00000 0.04526 0.04597 1.78508 D53 -1.41999 -0.00021 0.00000 -0.09433 -0.09237 -1.51236 D54 -1.72594 -0.00090 0.00000 0.01630 0.01641 -1.70953 D55 1.43234 0.00087 0.00000 0.14932 0.14817 1.58051 D56 -0.51130 -0.00070 0.00000 -0.04602 -0.04264 -0.55394 Item Value Threshold Converged? Maximum Force 0.012033 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.127393 0.001800 NO RMS Displacement 0.032792 0.001200 NO Predicted change in Energy=-2.137136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338353 0.451062 1.845925 2 6 0 -1.021544 0.223896 1.962196 3 6 0 -1.937513 1.291651 1.967066 4 6 0 -1.560580 2.606333 1.947046 5 6 0 -0.060921 2.420337 0.036258 6 6 0 0.467449 1.149023 0.057533 7 1 0 1.013983 -0.420419 1.793440 8 1 0 0.786586 1.332985 2.339547 9 1 0 -1.412290 -0.800380 1.863173 10 1 0 -3.007689 1.037534 1.858629 11 1 0 -2.309213 3.384054 1.740444 12 1 0 -0.593988 2.972564 2.310458 13 1 0 -0.056044 0.348935 -0.495939 14 1 0 1.570351 1.039584 0.055236 15 1 0 -1.014559 2.679824 -0.431995 16 1 0 0.550229 3.267599 0.372391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383634 0.000000 3 C 2.429162 1.406813 0.000000 4 C 2.874258 2.442702 1.367797 0.000000 5 C 2.704138 3.075125 2.919512 2.436120 0.000000 6 C 1.924100 2.588572 3.074166 3.131599 1.376905 7 H 1.103952 2.141726 3.416527 3.976580 3.508989 8 H 1.105605 2.154485 2.749757 2.699011 2.684352 9 H 2.152012 1.100740 2.159455 3.410970 3.941680 10 H 3.397073 2.148838 1.105265 2.136135 3.730499 11 H 3.952616 3.419629 2.137211 1.099084 2.981245 12 H 2.728190 2.803438 2.179093 1.095670 2.400229 13 H 2.377038 2.643909 3.239604 3.650705 2.138684 14 H 2.251831 3.319602 4.002966 3.979494 2.137261 15 H 3.462177 3.429837 2.921363 2.442002 1.093627 16 H 3.185761 3.776517 3.554746 2.715202 1.097425 6 7 8 9 10 6 C 0.000000 7 H 2.403169 0.000000 8 H 2.311553 1.850504 0.000000 9 H 3.254832 2.456834 3.100521 0.000000 10 H 3.915732 4.278284 3.836025 2.433772 0.000000 11 H 3.941752 5.051777 3.761619 4.281240 2.451121 12 H 3.086684 3.790146 2.143607 3.886487 3.126410 13 H 1.104771 2.641613 3.117429 2.953936 3.838016 14 H 1.108320 2.337200 2.432785 3.943380 4.920434 15 H 2.186170 4.321926 3.569250 4.187817 3.452049 16 H 2.143443 3.979437 2.769169 4.756297 4.454309 11 12 13 14 15 11 H 0.000000 12 H 1.853709 0.000000 13 H 4.392053 3.879262 0.000000 14 H 4.836060 3.675159 1.850932 0.000000 15 H 2.625178 2.789914 2.521088 3.099926 0.000000 16 H 3.171993 2.269885 3.104862 2.470888 1.855015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462642 1.228533 0.586589 2 6 0 0.672602 1.233931 -0.204382 3 6 0 1.486076 0.091356 -0.313498 4 6 0 1.274002 -1.054377 0.402872 5 6 0 -1.081096 -1.291926 -0.173121 6 6 0 -1.585765 -0.022921 -0.348623 7 1 0 -1.098402 2.130950 0.599289 8 1 0 -0.456114 0.674852 1.543540 9 1 0 0.846323 2.068494 -0.900770 10 1 0 2.253718 0.093841 -1.108691 11 1 0 1.805239 -1.975752 0.125668 12 1 0 0.750411 -1.087925 1.364756 13 1 0 -1.562066 0.420927 -1.360036 14 1 0 -2.473596 0.274802 0.244243 15 1 0 -0.583127 -1.867385 -0.958548 16 1 0 -1.301450 -1.840386 0.751529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5582496 3.6123396 2.3892881 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7993337280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.006410 0.001123 0.031413 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.118999025918 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870997 -0.006364060 0.013740605 2 6 -0.000647988 0.001318712 -0.000266035 3 6 -0.000770751 0.005712306 0.000095519 4 6 0.001036590 -0.006082789 -0.004430067 5 6 -0.002957834 -0.000396504 0.007580319 6 6 0.003045209 0.007654279 -0.016651744 7 1 0.000259492 0.000174558 -0.000697400 8 1 0.000845478 0.000374137 -0.001528152 9 1 -0.000533497 0.000116399 0.000204373 10 1 0.000855500 0.000248503 -0.000514574 11 1 0.001629522 0.000291323 -0.000006718 12 1 0.000625334 -0.001156880 -0.000085331 13 1 -0.000187080 -0.000643493 0.001578517 14 1 -0.000391681 -0.000077201 0.001368832 15 1 -0.000852728 -0.002262505 -0.000242573 16 1 -0.001084569 0.001093217 -0.000145570 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651744 RMS 0.003972976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010868106 RMS 0.001399297 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01362 0.00516 0.01798 0.02160 0.02286 Eigenvalues --- 0.02459 0.02900 0.03904 0.04800 0.05211 Eigenvalues --- 0.05501 0.05716 0.06230 0.06581 0.07031 Eigenvalues --- 0.07891 0.08253 0.08435 0.08680 0.08841 Eigenvalues --- 0.10677 0.12066 0.12359 0.15670 0.15931 Eigenvalues --- 0.17806 0.19301 0.28287 0.31772 0.32493 Eigenvalues --- 0.32626 0.32632 0.32936 0.33137 0.33391 Eigenvalues --- 0.33487 0.33521 0.34194 0.37841 0.40512 Eigenvalues --- 0.45957 0.515231000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D37 1 0.49845 0.39518 0.28088 0.21839 -0.21459 D22 A21 D5 D6 A34 1 0.16938 -0.16664 -0.16540 -0.14441 0.13438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03752 -0.07938 0.00105 -0.01362 2 R2 -0.00900 0.28088 0.00431 0.00516 3 R3 0.00784 -0.00553 0.00023 0.01798 4 R4 0.00888 -0.01206 -0.00002 0.02160 5 R5 -0.04678 0.04888 -0.00007 0.02286 6 R6 -0.00207 -0.00026 -0.00018 0.02459 7 R7 0.04627 -0.06271 0.00010 0.02900 8 R8 -0.00238 -0.00020 0.00002 0.03904 9 R9 -0.06049 0.49845 -0.00069 0.04800 10 R10 0.00818 0.00256 0.00028 0.05211 11 R11 0.00998 -0.00342 -0.00036 0.05501 12 R12 0.29490 0.39518 0.00011 0.05716 13 R13 0.07197 -0.08443 0.00027 0.06230 14 R14 0.00752 -0.00897 0.00019 0.06581 15 R15 0.00139 -0.00168 -0.00154 0.07031 16 R16 0.01106 -0.00848 -0.00080 0.07891 17 R17 0.01053 -0.00831 -0.00069 0.08253 18 R18 0.34405 0.21839 -0.00040 0.08435 19 A1 0.06803 -0.01638 0.00061 0.08680 20 A2 -0.03218 0.02661 -0.00077 0.08841 21 A3 -0.05604 0.04083 -0.00042 0.10677 22 A4 -0.02183 -0.09629 -0.00271 0.12066 23 A5 0.12772 -0.05813 -0.00070 0.12359 24 A6 -0.00938 0.02744 0.00022 0.15670 25 A7 -0.01367 0.02302 -0.00052 0.15931 26 A8 -0.00756 0.01169 -0.00075 0.17806 27 A9 0.02278 -0.03053 -0.00093 0.19301 28 A10 -0.00696 0.03056 0.00094 0.28287 29 A11 0.01995 -0.03253 0.00763 0.31772 30 A12 -0.01218 0.00843 -0.00078 0.32493 31 A13 0.07368 -0.07923 -0.00141 0.32626 32 A14 -0.02812 -0.00665 0.00079 0.32632 33 A15 -0.00217 0.03233 -0.00425 0.32936 34 A16 0.08455 -0.04380 -0.00088 0.33137 35 A17 -0.05777 0.06377 -0.00368 0.33391 36 A18 0.15370 -0.10283 -0.00084 0.33487 37 A19 -0.00463 0.00152 0.00012 0.33521 38 A20 -0.06029 0.08290 0.00833 0.34194 39 A21 0.13684 -0.16664 0.00063 0.37841 40 A22 -0.03734 0.01334 0.00362 0.40512 41 A23 0.17279 -0.02541 -0.00054 0.45957 42 A24 0.05025 -0.01556 -0.00134 0.51523 43 A25 0.01552 0.02470 0.000001000.00000 44 A26 -0.04701 0.03070 0.000001000.00000 45 A27 0.00423 -0.05312 0.000001000.00000 46 A28 0.03436 -0.05928 0.000001000.00000 47 A29 0.10883 -0.04008 0.000001000.00000 48 A30 0.03858 -0.06367 0.000001000.00000 49 A31 -0.04593 0.04641 0.000001000.00000 50 A32 -0.03921 0.04794 0.000001000.00000 51 A33 -0.02315 0.00158 0.000001000.00000 52 A34 -0.16712 0.13438 0.000001000.00000 53 A35 -0.16236 0.07189 0.000001000.00000 54 A36 -0.02427 0.02252 0.000001000.00000 55 D1 0.05816 -0.09954 0.000001000.00000 56 D2 0.06985 -0.07855 0.000001000.00000 57 D3 0.05374 0.01671 0.000001000.00000 58 D4 0.06543 0.03770 0.000001000.00000 59 D5 0.23483 -0.16540 0.000001000.00000 60 D6 0.24652 -0.14441 0.000001000.00000 61 D7 -0.05781 0.04963 0.000001000.00000 62 D8 -0.07919 0.04465 0.000001000.00000 63 D9 -0.07591 0.06070 0.000001000.00000 64 D10 -0.07547 0.03601 0.000001000.00000 65 D11 -0.09684 0.03103 0.000001000.00000 66 D12 -0.09357 0.04708 0.000001000.00000 67 D13 -0.05462 0.02852 0.000001000.00000 68 D14 -0.07599 0.02353 0.000001000.00000 69 D15 -0.07271 0.03958 0.000001000.00000 70 D16 0.00406 0.01595 0.000001000.00000 71 D17 0.01047 0.07343 0.000001000.00000 72 D18 -0.00418 -0.00939 0.000001000.00000 73 D19 0.00223 0.04808 0.000001000.00000 74 D20 -0.01394 -0.00956 0.000001000.00000 75 D21 -0.04490 0.01102 0.000001000.00000 76 D22 -0.24895 0.16938 0.000001000.00000 77 D23 -0.02045 -0.05913 0.000001000.00000 78 D24 -0.02276 -0.06525 0.000001000.00000 79 D25 -0.05373 -0.04467 0.000001000.00000 80 D26 -0.25778 0.11369 0.000001000.00000 81 D27 -0.02927 -0.11482 0.000001000.00000 82 D28 -0.01618 0.04010 0.000001000.00000 83 D29 0.04130 0.05939 0.000001000.00000 84 D30 0.02382 0.00992 0.000001000.00000 85 D31 0.00027 0.06310 0.000001000.00000 86 D32 0.05776 0.08238 0.000001000.00000 87 D33 0.04027 0.03292 0.000001000.00000 88 D34 -0.04391 0.09805 0.000001000.00000 89 D35 0.01358 0.11734 0.000001000.00000 90 D36 -0.00391 0.06788 0.000001000.00000 91 D37 0.17035 -0.21459 0.000001000.00000 92 D38 -0.02819 -0.06367 0.000001000.00000 93 D39 -0.03122 -0.04991 0.000001000.00000 94 D40 0.00564 0.09323 0.000001000.00000 95 D41 0.03946 0.09231 0.000001000.00000 96 D42 0.05082 0.08163 0.000001000.00000 97 D43 0.05419 -0.01827 0.000001000.00000 98 D44 0.19220 -0.08573 0.000001000.00000 99 D45 0.00371 0.07462 0.000001000.00000 100 D46 -0.13885 -0.00213 0.000001000.00000 101 D47 -0.00084 -0.06959 0.000001000.00000 102 D48 -0.18933 0.09075 0.000001000.00000 103 D49 0.07061 -0.01492 0.000001000.00000 104 D50 0.20861 -0.08239 0.000001000.00000 105 D51 0.02013 0.07796 0.000001000.00000 106 D52 0.06471 -0.00224 0.000001000.00000 107 D53 -0.14167 0.01685 0.000001000.00000 108 D54 0.01936 -0.06247 0.000001000.00000 109 D55 0.21023 -0.08053 0.000001000.00000 110 D56 0.04935 0.03933 0.000001000.00000 RFO step: Lambda0=8.000482519D-05 Lambda=-2.96576540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.02922662 RMS(Int)= 0.00119824 Iteration 2 RMS(Cart)= 0.00085151 RMS(Int)= 0.00081492 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00081491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61469 0.00064 0.00000 0.00278 0.00285 2.61754 R2 3.63602 0.01087 0.00000 0.09443 0.09446 3.73049 R3 2.08617 0.00005 0.00000 -0.00137 -0.00137 2.08479 R4 2.08929 -0.00004 0.00000 -0.00189 -0.00189 2.08740 R5 2.65849 -0.00018 0.00000 -0.00563 -0.00567 2.65282 R6 2.08010 0.00006 0.00000 0.00059 0.00059 2.08069 R7 2.58476 -0.00577 0.00000 -0.01626 -0.01638 2.56839 R8 2.08865 -0.00083 0.00000 -0.00434 -0.00434 2.08431 R9 4.60360 -0.00161 0.00000 -0.08271 -0.08383 4.51977 R10 2.07697 -0.00090 0.00000 -0.00496 -0.00496 2.07201 R11 2.07052 -0.00009 0.00000 -0.00141 -0.00096 2.06956 R12 4.61472 -0.00154 0.00000 0.10594 0.10557 4.72029 R13 2.60197 -0.00169 0.00000 -0.00474 -0.00467 2.59730 R14 2.06666 -0.00010 0.00000 0.00139 0.00215 2.06881 R15 2.07383 0.00000 0.00000 0.00164 0.00156 2.07539 R16 2.08771 -0.00024 0.00000 -0.00278 -0.00278 2.08494 R17 2.09442 -0.00038 0.00000 -0.00285 -0.00285 2.09157 R18 4.28946 -0.00126 0.00000 0.12271 0.12369 4.41315 A1 1.77584 -0.00138 0.00000 -0.01817 -0.01783 1.75801 A2 2.06678 0.00101 0.00000 0.01100 0.01054 2.07732 A3 2.08508 0.00034 0.00000 0.01238 0.01162 2.09669 A4 1.77328 0.00038 0.00000 -0.00880 -0.00866 1.76462 A5 1.66938 -0.00093 0.00000 -0.02898 -0.02909 1.64029 A6 1.98538 -0.00027 0.00000 0.00797 0.00742 1.99280 A7 2.11251 -0.00004 0.00000 -0.00013 -0.00030 2.11221 A8 2.08761 0.00070 0.00000 0.00437 0.00449 2.09210 A9 2.06627 -0.00060 0.00000 -0.00368 -0.00364 2.06263 A10 2.15321 0.00057 0.00000 -0.01159 -0.01193 2.14128 A11 2.04382 -0.00009 0.00000 0.00696 0.00714 2.05096 A12 2.07874 -0.00044 0.00000 0.00394 0.00408 2.08282 A13 1.67875 0.00132 0.00000 0.02038 0.02111 1.69985 A14 2.08883 -0.00025 0.00000 -0.00156 -0.00180 2.08703 A15 2.16462 0.00042 0.00000 -0.01000 -0.01218 2.15243 A16 1.67579 0.00086 0.00000 0.01308 0.01358 1.68937 A17 1.90275 -0.00092 0.00000 -0.07185 -0.07294 1.82982 A18 1.31047 0.00023 0.00000 0.06008 0.06056 1.37103 A19 2.01167 -0.00030 0.00000 0.00920 0.01160 2.02327 A20 1.51865 -0.00084 0.00000 -0.07020 -0.06977 1.44888 A21 1.68687 0.00049 0.00000 0.06460 0.06367 1.75054 A22 1.86983 0.00109 0.00000 -0.00281 -0.00357 1.86627 A23 1.34993 -0.00004 0.00000 0.08949 0.09071 1.44064 A24 1.61444 -0.00017 0.00000 0.02898 0.02898 1.64342 A25 2.16556 -0.00067 0.00000 -0.00406 -0.00651 2.15904 A26 2.08795 0.00027 0.00000 -0.00151 -0.00207 2.08587 A27 2.01925 0.00024 0.00000 -0.01261 -0.01745 2.00179 A28 1.90027 -0.00169 0.00000 0.00498 0.00489 1.90516 A29 1.74279 -0.00010 0.00000 -0.02582 -0.02567 1.71713 A30 1.60368 -0.00004 0.00000 -0.03076 -0.03068 1.57299 A31 2.07043 0.00032 0.00000 0.00773 0.00749 2.07792 A32 2.06349 0.00093 0.00000 0.01189 0.01166 2.07515 A33 1.98120 -0.00012 0.00000 0.01058 0.00971 1.99091 A34 1.77721 -0.00034 0.00000 -0.07849 -0.07808 1.69913 A35 1.33945 -0.00010 0.00000 -0.08842 -0.08806 1.25139 A36 1.45096 0.00007 0.00000 -0.03205 -0.03274 1.41822 D1 -1.16208 0.00063 0.00000 0.02780 0.02804 -1.13404 D2 1.78045 0.00089 0.00000 0.03064 0.03089 1.81133 D3 -3.08626 0.00065 0.00000 0.04571 0.04588 -3.04038 D4 -0.14374 0.00091 0.00000 0.04855 0.04873 -0.09501 D5 0.64384 -0.00123 0.00000 -0.01412 -0.01422 0.62962 D6 -2.69682 -0.00097 0.00000 -0.01128 -0.01138 -2.70820 D7 1.25224 -0.00119 0.00000 -0.01915 -0.01909 1.23316 D8 -0.92910 -0.00074 0.00000 -0.01636 -0.01613 -0.94523 D9 -2.92333 -0.00060 0.00000 -0.01790 -0.01800 -2.94133 D10 -2.89100 -0.00047 0.00000 -0.01736 -0.01735 -2.90835 D11 1.21084 -0.00002 0.00000 -0.01457 -0.01439 1.19645 D12 -0.78339 0.00012 0.00000 -0.01610 -0.01626 -0.79965 D13 -0.87180 -0.00092 0.00000 -0.01886 -0.01895 -0.89075 D14 -3.05315 -0.00047 0.00000 -0.01607 -0.01599 -3.06914 D15 1.23581 -0.00033 0.00000 -0.01761 -0.01786 1.21795 D16 -0.07633 0.00051 0.00000 -0.00950 -0.00927 -0.08560 D17 2.93323 0.00081 0.00000 -0.01515 -0.01502 2.91821 D18 -3.02123 0.00011 0.00000 -0.01319 -0.01296 -3.03419 D19 -0.01166 0.00041 0.00000 -0.01884 -0.01872 -0.03038 D20 0.89287 0.00122 0.00000 0.03956 0.04011 0.93299 D21 2.91823 0.00090 0.00000 -0.03458 -0.03475 2.88348 D22 -0.43636 0.00008 0.00000 -0.04717 -0.04668 -0.48304 D23 1.34770 0.00141 0.00000 0.03927 0.03826 1.38596 D24 -2.11420 0.00088 0.00000 0.04513 0.04578 -2.06841 D25 -0.08884 0.00057 0.00000 -0.02901 -0.02908 -0.11792 D26 2.83975 -0.00026 0.00000 -0.04160 -0.04101 2.79874 D27 -1.65937 0.00107 0.00000 0.04484 0.04393 -1.61544 D28 -0.54245 0.00005 0.00000 -0.02794 -0.02858 -0.57103 D29 1.58897 -0.00073 0.00000 -0.01205 -0.01264 1.57633 D30 -2.67340 -0.00044 0.00000 -0.03697 -0.03698 -2.71039 D31 -2.71270 0.00002 0.00000 -0.00987 -0.01067 -2.72336 D32 -0.58128 -0.00077 0.00000 0.00603 0.00528 -0.57600 D33 1.43953 -0.00048 0.00000 -0.01889 -0.01907 1.42046 D34 1.61499 0.00015 0.00000 -0.04617 -0.04601 1.56898 D35 -2.53678 -0.00064 0.00000 -0.03028 -0.03006 -2.56685 D36 -0.51597 -0.00035 0.00000 -0.05520 -0.05441 -0.57038 D37 1.77143 0.00189 0.00000 0.08263 0.08162 1.85304 D38 -1.57467 0.00110 0.00000 0.06947 0.06873 -1.50593 D39 -0.00688 0.00036 0.00000 0.02294 0.02261 0.01574 D40 -1.60180 -0.00126 0.00000 -0.01971 -0.02036 -1.62216 D41 2.59495 -0.00093 0.00000 -0.01171 -0.01248 2.58247 D42 0.58616 -0.00054 0.00000 -0.01346 -0.01390 0.57226 D43 -0.38521 0.00004 0.00000 0.01633 0.01671 -0.36850 D44 1.58916 -0.00114 0.00000 -0.00862 -0.00829 1.58087 D45 -2.18090 0.00071 0.00000 0.04540 0.04593 -2.13496 D46 -1.88772 -0.00045 0.00000 -0.09133 -0.09154 -1.97926 D47 0.08665 -0.00163 0.00000 -0.11628 -0.11654 -0.02989 D48 2.59978 0.00022 0.00000 -0.06226 -0.06232 2.53746 D49 1.41548 0.00067 0.00000 0.04961 0.04926 1.46474 D50 -2.89334 -0.00051 0.00000 0.02465 0.02426 -2.86907 D51 -0.38021 0.00134 0.00000 0.07868 0.07849 -0.30172 D52 1.78508 0.00135 0.00000 0.05452 0.05465 1.83973 D53 -1.51236 0.00027 0.00000 -0.08049 -0.07880 -1.59115 D54 -1.70953 -0.00103 0.00000 0.00647 0.00634 -1.70318 D55 1.58051 0.00008 0.00000 0.13525 0.13410 1.71461 D56 -0.55394 -0.00034 0.00000 -0.03272 -0.03017 -0.58411 Item Value Threshold Converged? Maximum Force 0.010868 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.118147 0.001800 NO RMS Displacement 0.029488 0.001200 NO Predicted change in Energy=-1.693355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339093 0.433339 1.876061 2 6 0 -1.024695 0.215190 1.981451 3 6 0 -1.932026 1.286257 1.965617 4 6 0 -1.533563 2.585515 1.945764 5 6 0 -0.093898 2.436892 0.041616 6 6 0 0.452432 1.175736 0.050405 7 1 0 1.015252 -0.434602 1.794866 8 1 0 0.796807 1.320822 2.348308 9 1 0 -1.424984 -0.806707 1.893056 10 1 0 -3.000763 1.046740 1.835329 11 1 0 -2.256470 3.369485 1.690762 12 1 0 -0.582212 2.929562 2.365225 13 1 0 -0.066461 0.363253 -0.486152 14 1 0 1.553964 1.070177 0.073232 15 1 0 -1.012156 2.697421 -0.494515 16 1 0 0.522289 3.295499 0.340383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385141 0.000000 3 C 2.427647 1.403810 0.000000 4 C 2.853693 2.424595 1.359131 0.000000 5 C 2.750800 3.092783 2.899044 2.391758 0.000000 6 C 1.974088 2.614095 3.060375 3.086104 1.374433 7 H 1.103224 2.149053 3.417157 3.954786 3.542538 8 H 1.104603 2.162146 2.755753 2.681812 2.712895 9 H 2.156379 1.101054 2.154729 3.394369 3.964916 10 H 3.395963 2.148877 1.102970 2.129014 3.687791 11 H 3.923295 3.398727 2.126182 1.096462 2.875089 12 H 2.705405 2.776848 2.163824 1.095164 2.424940 13 H 2.397799 2.651264 3.216121 3.606251 2.139923 14 H 2.265318 3.319907 3.972396 3.916050 2.141111 15 H 3.545642 3.506000 2.981576 2.497869 1.094765 16 H 3.253280 3.817664 3.564000 2.703303 1.098250 6 7 8 9 10 6 C 0.000000 7 H 2.439898 0.000000 8 H 2.328091 1.853518 0.000000 9 H 3.293955 2.470396 3.109662 0.000000 10 H 3.889365 4.280700 3.841850 2.433450 0.000000 11 H 3.852461 5.018574 3.735222 4.262966 2.443362 12 H 3.082983 3.767598 2.118967 3.859134 3.110497 13 H 1.103301 2.647588 3.113894 2.979098 3.803493 14 H 1.106813 2.349168 2.410826 3.963406 4.883756 15 H 2.181165 4.377353 3.639920 4.260263 3.479581 16 H 2.140645 4.033879 2.829571 4.799037 4.438882 11 12 13 14 15 11 H 0.000000 12 H 1.857840 0.000000 13 H 4.309585 3.870696 0.000000 14 H 4.735254 3.643321 1.854301 0.000000 15 H 2.602965 2.901181 2.518481 3.091154 0.000000 16 H 3.090387 2.335340 3.102878 2.467343 1.846421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327398 1.300066 0.579982 2 6 0 0.796625 1.171839 -0.219232 3 6 0 1.477273 -0.051825 -0.319476 4 6 0 1.142888 -1.140611 0.422124 5 6 0 -1.175771 -1.209656 -0.160596 6 6 0 -1.579643 0.090330 -0.350310 7 1 0 -0.892826 2.247174 0.560408 8 1 0 -0.391500 0.754589 1.538362 9 1 0 1.060935 1.973301 -0.926424 10 1 0 2.223947 -0.155026 -1.124691 11 1 0 1.532326 -2.126578 0.142061 12 1 0 0.669160 -1.075127 1.407354 13 1 0 -1.509748 0.531326 -1.359225 14 1 0 -2.416171 0.484670 0.257763 15 1 0 -0.807885 -1.854999 -0.964774 16 1 0 -1.472082 -1.740192 0.754218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5042485 3.6507695 2.3989892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7985840410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998903 0.008180 -0.000331 0.046116 Ang= 5.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.117315702470 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006193775 -0.008358222 0.015307086 2 6 0.007594077 -0.002677408 -0.000250377 3 6 -0.004458842 -0.002464215 0.000534370 4 6 0.003438751 0.005843560 -0.005724291 5 6 0.000677886 0.000242578 0.002017631 6 6 0.002389085 0.007985249 -0.017210566 7 1 -0.000473166 0.000504780 -0.000089990 8 1 0.000324964 -0.000066894 -0.001675593 9 1 0.000253854 -0.000039760 -0.000294391 10 1 -0.000606485 -0.000707403 -0.001032900 11 1 0.000578896 0.002606791 0.000931846 12 1 0.001693754 0.000422863 -0.001229950 13 1 -0.000004473 -0.000646270 0.001350518 14 1 -0.000646617 -0.000146032 0.001656105 15 1 -0.002760786 -0.003166636 0.003203497 16 1 -0.001807124 0.000667020 0.002507005 ------------------------------------------------------------------- Cartesian Forces: Max 0.017210566 RMS 0.004434846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013094082 RMS 0.001771327 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01316 0.00362 0.01799 0.02172 0.02283 Eigenvalues --- 0.02477 0.02969 0.03962 0.04927 0.05239 Eigenvalues --- 0.05533 0.05625 0.06353 0.06565 0.07038 Eigenvalues --- 0.07792 0.08033 0.08413 0.08711 0.08873 Eigenvalues --- 0.10599 0.11856 0.12079 0.15688 0.15926 Eigenvalues --- 0.17980 0.19298 0.28303 0.31581 0.32449 Eigenvalues --- 0.32621 0.32637 0.32891 0.33135 0.33368 Eigenvalues --- 0.33489 0.33524 0.34137 0.37891 0.40661 Eigenvalues --- 0.46020 0.515991000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D37 1 0.47580 0.44274 0.31378 0.27023 -0.17923 D5 D6 D22 A21 D47 1 -0.17202 -0.15207 0.14805 -0.14292 -0.11672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03803 -0.08110 0.00198 -0.01316 2 R2 -0.03490 0.31378 0.00336 0.00362 3 R3 0.00827 -0.00630 0.00038 0.01799 4 R4 0.00935 -0.01304 -0.00018 0.02172 5 R5 -0.04762 0.04774 -0.00024 0.02283 6 R6 -0.00208 -0.00009 0.00028 0.02477 7 R7 0.05051 -0.06417 0.00019 0.02969 8 R8 -0.00230 -0.00095 0.00012 0.03962 9 R9 -0.09900 0.47580 -0.00088 0.04927 10 R10 0.00905 0.00174 0.00044 0.05239 11 R11 0.01287 -0.00344 0.00036 0.05533 12 R12 0.25003 0.44274 -0.00001 0.05625 13 R13 0.07511 -0.08587 0.00074 0.06353 14 R14 0.01081 -0.00818 0.00008 0.06565 15 R15 0.00152 -0.00077 -0.00122 0.07038 16 R16 0.01136 -0.00946 -0.00086 0.07792 17 R17 0.01066 -0.00923 -0.00117 0.08033 18 R18 0.31903 0.27023 -0.00012 0.08413 19 A1 0.07008 -0.02250 -0.00017 0.08711 20 A2 -0.03088 0.02586 -0.00046 0.08873 21 A3 -0.05105 0.04278 0.00004 0.10599 22 A4 -0.01795 -0.10046 -0.00301 0.11856 23 A5 0.12453 -0.06823 0.00044 0.12079 24 A6 -0.00729 0.02705 -0.00148 0.15688 25 A7 -0.01316 0.02167 -0.00062 0.15926 26 A8 -0.00800 0.01295 -0.00232 0.17980 27 A9 0.02355 -0.03069 -0.00139 0.19298 28 A10 -0.00507 0.02662 0.00072 0.28303 29 A11 0.01983 -0.03077 0.00699 0.31581 30 A12 -0.01345 0.01052 -0.00324 0.32449 31 A13 0.07709 -0.07402 -0.00095 0.32621 32 A14 -0.02730 -0.00804 -0.00096 0.32637 33 A15 -0.01329 0.03121 -0.00539 0.32891 34 A16 0.08355 -0.03737 -0.00106 0.33135 35 A17 -0.05282 0.03778 -0.00297 0.33368 36 A18 0.15606 -0.08182 0.00044 0.33489 37 A19 0.00120 0.00465 0.00097 0.33524 38 A20 -0.05184 0.05597 0.00705 0.34137 39 A21 0.13898 -0.14292 -0.00364 0.37891 40 A22 -0.03215 0.01089 -0.00887 0.40661 41 A23 0.17096 0.00854 0.00556 0.46020 42 A24 0.05319 -0.00250 0.00552 0.51599 43 A25 0.00412 0.02425 0.000001000.00000 44 A26 -0.04836 0.02784 0.000001000.00000 45 A27 -0.00834 -0.06030 0.000001000.00000 46 A28 0.03594 -0.05459 0.000001000.00000 47 A29 0.10576 -0.04888 0.000001000.00000 48 A30 0.04249 -0.07777 0.000001000.00000 49 A31 -0.04466 0.04735 0.000001000.00000 50 A32 -0.03749 0.04827 0.000001000.00000 51 A33 -0.01817 0.00168 0.000001000.00000 52 A34 -0.16420 0.10398 0.000001000.00000 53 A35 -0.15872 0.03808 0.000001000.00000 54 A36 -0.02986 0.01046 0.000001000.00000 55 D1 0.06453 -0.08938 0.000001000.00000 56 D2 0.08136 -0.06943 0.000001000.00000 57 D3 0.05260 0.03665 0.000001000.00000 58 D4 0.06944 0.05660 0.000001000.00000 59 D5 0.24188 -0.17202 0.000001000.00000 60 D6 0.25872 -0.15207 0.000001000.00000 61 D7 -0.06965 0.04741 0.000001000.00000 62 D8 -0.08949 0.04215 0.000001000.00000 63 D9 -0.08532 0.05649 0.000001000.00000 64 D10 -0.08436 0.03202 0.000001000.00000 65 D11 -0.10421 0.02676 0.000001000.00000 66 D12 -0.10003 0.04110 0.000001000.00000 67 D13 -0.06371 0.02564 0.000001000.00000 68 D14 -0.08356 0.02038 0.000001000.00000 69 D15 -0.07938 0.03472 0.000001000.00000 70 D16 0.00717 0.01064 0.000001000.00000 71 D17 0.01717 0.06489 0.000001000.00000 72 D18 -0.00602 -0.01364 0.000001000.00000 73 D19 0.00398 0.04061 0.000001000.00000 74 D20 -0.01866 0.00324 0.000001000.00000 75 D21 -0.04129 -0.00318 0.000001000.00000 76 D22 -0.25485 0.14805 0.000001000.00000 77 D23 -0.02624 -0.04613 0.000001000.00000 78 D24 -0.03136 -0.04888 0.000001000.00000 79 D25 -0.05399 -0.05530 0.000001000.00000 80 D26 -0.26755 0.09594 0.000001000.00000 81 D27 -0.03895 -0.09824 0.000001000.00000 82 D28 -0.01914 0.03354 0.000001000.00000 83 D29 0.03135 0.06174 0.000001000.00000 84 D30 0.02056 0.00137 0.000001000.00000 85 D31 -0.00312 0.05960 0.000001000.00000 86 D32 0.04737 0.08780 0.000001000.00000 87 D33 0.03657 0.02743 0.000001000.00000 88 D34 -0.04100 0.07502 0.000001000.00000 89 D35 0.00948 0.10322 0.000001000.00000 90 D36 -0.00131 0.04285 0.000001000.00000 91 D37 0.17277 -0.17923 0.000001000.00000 92 D38 -0.03694 -0.03473 0.000001000.00000 93 D39 -0.02857 -0.03942 0.000001000.00000 94 D40 -0.00437 0.09361 0.000001000.00000 95 D41 0.03290 0.09515 0.000001000.00000 96 D42 0.04605 0.07526 0.000001000.00000 97 D43 0.05913 -0.01559 0.000001000.00000 98 D44 0.19539 -0.09063 0.000001000.00000 99 D45 0.00144 0.09238 0.000001000.00000 100 D46 -0.13354 -0.04168 0.000001000.00000 101 D47 0.00272 -0.11672 0.000001000.00000 102 D48 -0.19124 0.06629 0.000001000.00000 103 D49 0.08104 0.00159 0.000001000.00000 104 D50 0.21730 -0.07345 0.000001000.00000 105 D51 0.02334 0.10956 0.000001000.00000 106 D52 0.07363 0.01987 0.000001000.00000 107 D53 -0.13809 -0.00847 0.000001000.00000 108 D54 0.01189 -0.05830 0.000001000.00000 109 D55 0.20498 -0.03144 0.000001000.00000 110 D56 0.05356 0.01807 0.000001000.00000 RFO step: Lambda0=2.911142245D-04 Lambda=-2.79226310D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03573261 RMS(Int)= 0.00132288 Iteration 2 RMS(Cart)= 0.00099332 RMS(Int)= 0.00082269 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00082268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61754 -0.00511 0.00000 -0.01155 -0.01095 2.60659 R2 3.73049 0.01309 0.00000 0.08232 0.08247 3.81296 R3 2.08479 -0.00068 0.00000 -0.00442 -0.00442 2.08037 R4 2.08740 -0.00064 0.00000 -0.00370 -0.00370 2.08369 R5 2.65282 0.00486 0.00000 0.00670 0.00713 2.65994 R6 2.08069 -0.00003 0.00000 0.00008 0.00008 2.08077 R7 2.56839 0.00728 0.00000 0.03603 0.03588 2.60427 R8 2.08431 0.00086 0.00000 0.00270 0.00270 2.08701 R9 4.51977 -0.00138 0.00000 -0.14666 -0.14829 4.37147 R10 2.07201 0.00127 0.00000 0.00432 0.00432 2.07633 R11 2.06956 0.00075 0.00000 0.00358 0.00386 2.07342 R12 4.72029 -0.00230 0.00000 0.02981 0.02954 4.74982 R13 2.59730 -0.00024 0.00000 0.00790 0.00760 2.60490 R14 2.06881 0.00019 0.00000 0.00510 0.00588 2.07469 R15 2.07539 0.00076 0.00000 0.00465 0.00452 2.07992 R16 2.08494 -0.00018 0.00000 -0.00210 -0.00210 2.08284 R17 2.09157 -0.00060 0.00000 -0.00401 -0.00401 2.08756 R18 4.41315 -0.00236 0.00000 0.07709 0.07807 4.49122 A1 1.75801 -0.00091 0.00000 -0.01728 -0.01674 1.74127 A2 2.07732 -0.00005 0.00000 0.00466 0.00447 2.08179 A3 2.09669 0.00080 0.00000 0.00613 0.00557 2.10226 A4 1.76462 0.00115 0.00000 0.00403 0.00395 1.76857 A5 1.64029 -0.00147 0.00000 -0.02392 -0.02416 1.61613 A6 1.99280 -0.00010 0.00000 0.00816 0.00806 2.00086 A7 2.11221 0.00018 0.00000 -0.00553 -0.00521 2.10700 A8 2.09210 -0.00017 0.00000 -0.00278 -0.00291 2.08919 A9 2.06263 0.00000 0.00000 0.00876 0.00858 2.07121 A10 2.14128 0.00004 0.00000 -0.01118 -0.01172 2.12955 A11 2.05096 -0.00039 0.00000 0.00308 0.00324 2.05419 A12 2.08282 0.00033 0.00000 0.00532 0.00544 2.08826 A13 1.69985 -0.00031 0.00000 0.02059 0.02121 1.72106 A14 2.08703 0.00088 0.00000 0.01171 0.01165 2.09868 A15 2.15243 -0.00025 0.00000 -0.01881 -0.02155 2.13088 A16 1.68937 -0.00049 0.00000 0.00283 0.00329 1.69266 A17 1.82982 -0.00020 0.00000 -0.07456 -0.07534 1.75448 A18 1.37103 0.00052 0.00000 0.07367 0.07454 1.44558 A19 2.02327 -0.00067 0.00000 0.00170 0.00427 2.02754 A20 1.44888 -0.00012 0.00000 -0.06778 -0.06686 1.38202 A21 1.75054 0.00087 0.00000 0.08755 0.08684 1.83738 A22 1.86627 0.00152 0.00000 0.00018 -0.00038 1.86589 A23 1.44064 -0.00057 0.00000 0.08161 0.08309 1.52374 A24 1.64342 -0.00108 0.00000 0.01987 0.01921 1.66263 A25 2.15904 -0.00110 0.00000 -0.01757 -0.01964 2.13940 A26 2.08587 0.00067 0.00000 -0.00471 -0.00461 2.08127 A27 2.00179 0.00042 0.00000 -0.00679 -0.01052 1.99127 A28 1.90516 -0.00011 0.00000 0.01745 0.01645 1.92161 A29 1.71713 -0.00147 0.00000 -0.03024 -0.02991 1.68722 A30 1.57299 0.00005 0.00000 -0.02729 -0.02676 1.54624 A31 2.07792 0.00072 0.00000 0.00235 0.00246 2.08037 A32 2.07515 0.00015 0.00000 0.00769 0.00778 2.08293 A33 1.99091 -0.00006 0.00000 0.01137 0.01054 2.00145 A34 1.69913 -0.00063 0.00000 -0.09471 -0.09432 1.60481 A35 1.25139 0.00033 0.00000 -0.08491 -0.08502 1.16636 A36 1.41822 0.00095 0.00000 -0.02712 -0.02783 1.39039 D1 -1.13404 0.00141 0.00000 0.03622 0.03633 -1.09770 D2 1.81133 0.00145 0.00000 0.03992 0.04008 1.85141 D3 -3.04038 0.00064 0.00000 0.04079 0.04077 -2.99961 D4 -0.09501 0.00068 0.00000 0.04450 0.04452 -0.05050 D5 0.62962 -0.00068 0.00000 -0.00137 -0.00136 0.62826 D6 -2.70820 -0.00065 0.00000 0.00233 0.00239 -2.70581 D7 1.23316 0.00000 0.00000 -0.02963 -0.02964 1.20351 D8 -0.94523 0.00001 0.00000 -0.02376 -0.02343 -0.96866 D9 -2.94133 0.00016 0.00000 -0.02875 -0.02889 -2.97022 D10 -2.90835 0.00002 0.00000 -0.02932 -0.02937 -2.93772 D11 1.19645 0.00003 0.00000 -0.02345 -0.02316 1.17329 D12 -0.79965 0.00018 0.00000 -0.02844 -0.02862 -0.82827 D13 -0.89075 -0.00025 0.00000 -0.02620 -0.02641 -0.91717 D14 -3.06914 -0.00025 0.00000 -0.02033 -0.02020 -3.08934 D15 1.21795 -0.00009 0.00000 -0.02532 -0.02566 1.19229 D16 -0.08560 0.00109 0.00000 0.00187 0.00208 -0.08352 D17 2.91821 0.00096 0.00000 -0.02105 -0.02093 2.89728 D18 -3.03419 0.00107 0.00000 -0.00054 -0.00039 -3.03458 D19 -0.03038 0.00095 0.00000 -0.02346 -0.02340 -0.05379 D20 0.93299 0.00080 0.00000 0.03979 0.04022 0.97321 D21 2.88348 0.00068 0.00000 -0.03225 -0.03256 2.85092 D22 -0.48304 0.00039 0.00000 -0.06115 -0.06036 -0.54341 D23 1.38596 0.00102 0.00000 0.04337 0.04214 1.42810 D24 -2.06841 0.00098 0.00000 0.06331 0.06387 -2.00454 D25 -0.11792 0.00085 0.00000 -0.00873 -0.00890 -0.12682 D26 2.79874 0.00056 0.00000 -0.03763 -0.03671 2.76203 D27 -1.61544 0.00120 0.00000 0.06690 0.06580 -1.54965 D28 -0.57103 0.00077 0.00000 -0.04006 -0.04070 -0.61172 D29 1.57633 -0.00047 0.00000 -0.03575 -0.03598 1.54035 D30 -2.71039 0.00005 0.00000 -0.04312 -0.04354 -2.75392 D31 -2.72336 0.00000 0.00000 -0.03650 -0.03709 -2.76045 D32 -0.57600 -0.00124 0.00000 -0.03218 -0.03238 -0.60838 D33 1.42046 -0.00071 0.00000 -0.03956 -0.03993 1.38053 D34 1.56898 0.00058 0.00000 -0.06069 -0.06013 1.50885 D35 -2.56685 -0.00067 0.00000 -0.05638 -0.05541 -2.62226 D36 -0.57038 -0.00014 0.00000 -0.06375 -0.06297 -0.63335 D37 1.85304 0.00031 0.00000 0.09516 0.09368 1.94672 D38 -1.50593 0.00021 0.00000 0.06855 0.06799 -1.43795 D39 0.01574 0.00039 0.00000 0.03452 0.03447 0.05021 D40 -1.62216 -0.00032 0.00000 -0.04157 -0.04186 -1.66402 D41 2.58247 -0.00124 0.00000 -0.04857 -0.04992 2.53254 D42 0.57226 -0.00050 0.00000 -0.03622 -0.03656 0.53570 D43 -0.36850 0.00112 0.00000 0.03607 0.03676 -0.33174 D44 1.58087 -0.00043 0.00000 0.01131 0.01169 1.59256 D45 -2.13496 0.00106 0.00000 0.05512 0.05579 -2.07917 D46 -1.97926 0.00116 0.00000 -0.06000 -0.05958 -2.03884 D47 -0.02989 -0.00039 0.00000 -0.08475 -0.08465 -0.11455 D48 2.53746 0.00110 0.00000 -0.04094 -0.04056 2.49691 D49 1.46474 0.00111 0.00000 0.05864 0.05818 1.52292 D50 -2.86907 -0.00045 0.00000 0.03389 0.03311 -2.83596 D51 -0.30172 0.00105 0.00000 0.07770 0.07721 -0.22451 D52 1.83973 0.00140 0.00000 0.05290 0.05197 1.89170 D53 -1.59115 0.00151 0.00000 -0.06015 -0.05924 -1.65039 D54 -1.70318 -0.00105 0.00000 0.01515 0.01495 -1.68824 D55 1.71461 -0.00083 0.00000 0.12538 0.12480 1.83941 D56 -0.58411 -0.00027 0.00000 -0.03628 -0.03323 -0.61735 Item Value Threshold Converged? Maximum Force 0.013094 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.150187 0.001800 NO RMS Displacement 0.035767 0.001200 NO Predicted change in Energy=-1.495730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337250 0.403406 1.903768 2 6 0 -1.022807 0.193233 1.996891 3 6 0 -1.921893 1.275629 1.960135 4 6 0 -1.489519 2.583784 1.928548 5 6 0 -0.143023 2.458236 0.051724 6 6 0 0.433767 1.206262 0.055161 7 1 0 1.009822 -0.461845 1.799207 8 1 0 0.798621 1.290877 2.367833 9 1 0 -1.423519 -0.829308 1.917826 10 1 0 -2.991078 1.049627 1.800567 11 1 0 -2.176994 3.386825 1.628967 12 1 0 -0.555242 2.900659 2.408734 13 1 0 -0.072175 0.379757 -0.469947 14 1 0 1.533795 1.117158 0.103507 15 1 0 -1.035921 2.696124 -0.541129 16 1 0 0.471526 3.334157 0.309616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379348 0.000000 3 C 2.422329 1.407582 0.000000 4 C 2.844600 2.436642 1.378121 0.000000 5 C 2.807678 3.112545 2.864432 2.313284 0.000000 6 C 2.017732 2.630238 3.030325 3.017644 1.378455 7 H 1.100884 2.144712 3.411696 3.941991 3.592997 8 H 1.102644 2.158708 2.750936 2.664614 2.759309 9 H 2.149439 1.101096 2.163545 3.413747 3.991234 10 H 3.392052 2.155468 1.104398 2.150510 3.626851 11 H 3.911231 3.415632 2.152184 1.098747 2.736241 12 H 2.699593 2.778198 2.170184 1.097206 2.433344 13 H 2.408882 2.650242 3.182663 3.552377 2.144116 14 H 2.276423 3.312817 3.926062 3.823898 2.147764 15 H 3.622110 3.564573 3.009830 2.513499 1.097876 16 H 3.338959 3.865920 3.562332 2.651358 1.100644 6 7 8 9 10 6 C 0.000000 7 H 2.481152 0.000000 8 H 2.342804 1.854717 0.000000 9 H 3.326045 2.463787 3.104126 0.000000 10 H 3.847146 4.276885 3.839507 2.449773 0.000000 11 H 3.748039 4.999704 3.713921 4.292661 2.480861 12 H 3.064054 3.758641 2.103811 3.861030 3.119212 13 H 1.102191 2.651051 3.105064 2.998237 3.758185 14 H 1.104690 2.375542 2.387013 3.978214 4.833120 15 H 2.176059 4.431141 3.715149 4.315711 3.466573 16 H 2.143387 4.113183 2.918603 4.848915 4.408133 11 12 13 14 15 11 H 0.000000 12 H 1.863994 0.000000 13 H 4.228258 3.856826 0.000000 14 H 4.609596 3.585948 1.857888 0.000000 15 H 2.547240 2.995760 2.509867 3.084174 0.000000 16 H 2.959413 2.376651 3.103515 2.466978 1.844790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088173 1.372667 0.570622 2 6 0 0.985527 1.045689 -0.231161 3 6 0 1.434967 -0.284995 -0.323737 4 6 0 0.895340 -1.293539 0.444936 5 6 0 -1.323118 -1.040699 -0.159878 6 6 0 -1.536622 0.308326 -0.346119 7 1 0 -0.504986 2.390508 0.523572 8 1 0 -0.246279 0.855097 1.531323 9 1 0 1.382164 1.787876 -0.941265 10 1 0 2.131064 -0.535824 -1.143632 11 1 0 1.059082 -2.345240 0.172248 12 1 0 0.498860 -1.110715 1.451535 13 1 0 -1.397493 0.741113 -1.350193 14 1 0 -2.280199 0.830527 0.282163 15 1 0 -1.120678 -1.727599 -0.992055 16 1 0 -1.729065 -1.530434 0.738333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4116860 3.7287858 2.4129434 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7711572236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996749 0.006144 0.000236 0.080337 Ang= 9.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116117291363 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194090 -0.005380410 0.011233337 2 6 -0.004043673 0.004087541 0.000364316 3 6 0.002972800 0.007295639 -0.000687764 4 6 -0.000326795 -0.009719484 -0.007909900 5 6 0.002473812 -0.001032016 -0.000118734 6 6 0.001342922 0.007595396 -0.012791904 7 1 0.000483468 -0.000005876 0.000102178 8 1 0.000953994 0.000328421 -0.001172886 9 1 -0.000787554 0.000448131 -0.000551092 10 1 0.001482440 0.000452141 -0.000218416 11 1 0.000791691 -0.000252013 0.002702934 12 1 0.000522804 0.000396921 -0.001795434 13 1 0.000350308 -0.000369127 0.000760113 14 1 -0.000368909 0.000047642 0.000887071 15 1 -0.002757461 -0.003366428 0.005415002 16 1 -0.002895756 -0.000526477 0.003781180 ------------------------------------------------------------------- Cartesian Forces: Max 0.012791904 RMS 0.003897685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010542841 RMS 0.001712527 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01330 0.00360 0.01812 0.02184 0.02275 Eigenvalues --- 0.02482 0.03035 0.03996 0.04983 0.05277 Eigenvalues --- 0.05380 0.05757 0.06381 0.06565 0.07002 Eigenvalues --- 0.07710 0.07745 0.08417 0.08760 0.08939 Eigenvalues --- 0.10583 0.11625 0.11971 0.15674 0.15899 Eigenvalues --- 0.18151 0.19332 0.28286 0.31324 0.32344 Eigenvalues --- 0.32619 0.32647 0.32837 0.33135 0.33363 Eigenvalues --- 0.33494 0.33525 0.34141 0.37944 0.40916 Eigenvalues --- 0.46153 0.517591000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D37 1 0.48328 0.44227 0.29484 0.26740 -0.17967 D5 A21 D6 D22 D47 1 -0.16500 -0.14950 -0.14728 0.14579 -0.11607 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04077 -0.08591 -0.00005 -0.01330 2 R2 -0.06291 0.29484 0.00235 0.00360 3 R3 0.00905 -0.00686 0.00077 0.01812 4 R4 0.01010 -0.01345 -0.00020 0.02184 5 R5 -0.04810 0.05385 -0.00011 0.02275 6 R6 -0.00208 0.00003 0.00037 0.02482 7 R7 0.05173 -0.04738 0.00045 0.03035 8 R8 -0.00261 0.00193 0.00003 0.03996 9 R9 -0.12715 0.48328 -0.00127 0.04983 10 R10 0.00939 0.00458 -0.00003 0.05277 11 R11 0.01478 -0.00242 -0.00036 0.05380 12 R12 0.21043 0.44227 0.00057 0.05757 13 R13 0.07654 -0.08198 0.00091 0.06381 14 R14 0.01343 -0.00798 0.00101 0.06565 15 R15 0.00144 0.00049 0.00126 0.07002 16 R16 0.01180 -0.00899 -0.00069 0.07710 17 R17 0.01108 -0.00860 -0.00044 0.07745 18 R18 0.29413 0.26740 0.00045 0.08417 19 A1 0.07332 -0.01997 -0.00107 0.08760 20 A2 -0.02999 0.02005 -0.00049 0.08939 21 A3 -0.04775 0.03966 -0.00031 0.10583 22 A4 -0.01531 -0.09803 0.00332 0.11625 23 A5 0.12407 -0.06427 0.00005 0.11971 24 A6 -0.00724 0.02472 0.00038 0.15674 25 A7 -0.01223 0.01927 -0.00084 0.15899 26 A8 -0.00823 0.01061 -0.00069 0.18151 27 A9 0.02364 -0.02646 0.00136 0.19332 28 A10 -0.00311 0.02828 0.00045 0.28286 29 A11 0.02007 -0.03257 0.00683 0.31324 30 A12 -0.01465 0.01166 -0.00488 0.32344 31 A13 0.07947 -0.07668 -0.00180 0.32619 32 A14 -0.02729 -0.00500 -0.00166 0.32647 33 A15 -0.02547 0.03280 -0.00568 0.32837 34 A16 0.08360 -0.03199 -0.00081 0.33135 35 A17 -0.04408 0.03899 -0.00422 0.33363 36 A18 0.15629 -0.08840 0.00136 0.33494 37 A19 0.00609 0.00438 -0.00033 0.33525 38 A20 -0.04116 0.05296 0.00797 0.34141 39 A21 0.13747 -0.14950 0.00144 0.37944 40 A22 -0.02747 0.00840 0.00700 0.40916 41 A23 0.16754 0.00553 -0.00490 0.46153 42 A24 0.05448 0.00220 -0.00512 0.51759 43 A25 -0.00650 0.02600 0.000001000.00000 44 A26 -0.04905 0.02465 0.000001000.00000 45 A27 -0.01880 -0.06096 0.000001000.00000 46 A28 0.03502 -0.04786 0.000001000.00000 47 A29 0.10560 -0.04567 0.000001000.00000 48 A30 0.04876 -0.07861 0.000001000.00000 49 A31 -0.04454 0.04452 0.000001000.00000 50 A32 -0.03636 0.04222 0.000001000.00000 51 A33 -0.01439 -0.00154 0.000001000.00000 52 A34 -0.15665 0.10869 0.000001000.00000 53 A35 -0.15302 0.04136 0.000001000.00000 54 A36 -0.03351 0.00948 0.000001000.00000 55 D1 0.06800 -0.08664 0.000001000.00000 56 D2 0.08979 -0.06892 0.000001000.00000 57 D3 0.04990 0.03711 0.000001000.00000 58 D4 0.07168 0.05483 0.000001000.00000 59 D5 0.24856 -0.16500 0.000001000.00000 60 D6 0.27034 -0.14728 0.000001000.00000 61 D7 -0.08046 0.05769 0.000001000.00000 62 D8 -0.09901 0.04989 0.000001000.00000 63 D9 -0.09306 0.06189 0.000001000.00000 64 D10 -0.09218 0.03955 0.000001000.00000 65 D11 -0.11072 0.03175 0.000001000.00000 66 D12 -0.10478 0.04375 0.000001000.00000 67 D13 -0.07156 0.03488 0.000001000.00000 68 D14 -0.09010 0.02709 0.000001000.00000 69 D15 -0.08416 0.03909 0.000001000.00000 70 D16 0.00935 0.00673 0.000001000.00000 71 D17 0.02452 0.06017 0.000001000.00000 72 D18 -0.00881 -0.01476 0.000001000.00000 73 D19 0.00636 0.03868 0.000001000.00000 74 D20 -0.02569 -0.00274 0.000001000.00000 75 D21 -0.03587 -0.00796 0.000001000.00000 76 D22 -0.25734 0.14579 0.000001000.00000 77 D23 -0.03495 -0.05084 0.000001000.00000 78 D24 -0.04427 -0.05329 0.000001000.00000 79 D25 -0.05445 -0.05851 0.000001000.00000 80 D26 -0.27592 0.09524 0.000001000.00000 81 D27 -0.05353 -0.10139 0.000001000.00000 82 D28 -0.01995 0.04442 0.000001000.00000 83 D29 0.02500 0.07490 0.000001000.00000 84 D30 0.01892 0.01409 0.000001000.00000 85 D31 -0.00316 0.06253 0.000001000.00000 86 D32 0.04179 0.09301 0.000001000.00000 87 D33 0.03571 0.03221 0.000001000.00000 88 D34 -0.03441 0.07296 0.000001000.00000 89 D35 0.01054 0.10344 0.000001000.00000 90 D36 0.00446 0.04264 0.000001000.00000 91 D37 0.16905 -0.17967 0.000001000.00000 92 D38 -0.04829 -0.03330 0.000001000.00000 93 D39 -0.02905 -0.04233 0.000001000.00000 94 D40 -0.01104 0.10668 0.000001000.00000 95 D41 0.03065 0.10526 0.000001000.00000 96 D42 0.04490 0.07657 0.000001000.00000 97 D43 0.06229 -0.02573 0.000001000.00000 98 D44 0.19769 -0.09313 0.000001000.00000 99 D45 -0.00332 0.08232 0.000001000.00000 100 D46 -0.12580 -0.04867 0.000001000.00000 101 D47 0.00960 -0.11607 0.000001000.00000 102 D48 -0.19141 0.05938 0.000001000.00000 103 D49 0.08797 -0.00552 0.000001000.00000 104 D50 0.22337 -0.07292 0.000001000.00000 105 D51 0.02237 0.10253 0.000001000.00000 106 D52 0.07623 0.01793 0.000001000.00000 107 D53 -0.13442 -0.00558 0.000001000.00000 108 D54 0.00295 -0.05742 0.000001000.00000 109 D55 0.19570 -0.03600 0.000001000.00000 110 D56 0.06049 0.01165 0.000001000.00000 RFO step: Lambda0=1.946011742D-07 Lambda=-2.05759239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066123 RMS(Int)= 0.00098827 Iteration 2 RMS(Cart)= 0.00077460 RMS(Int)= 0.00054079 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00054079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 0.00159 0.00000 0.00092 0.00084 2.60743 R2 3.81296 0.00939 0.00000 0.13545 0.13547 3.94843 R3 2.08037 0.00029 0.00000 -0.00122 -0.00122 2.07915 R4 2.08369 0.00017 0.00000 -0.00190 -0.00190 2.08179 R5 2.65994 -0.00398 0.00000 -0.01382 -0.01386 2.64609 R6 2.08077 -0.00009 0.00000 -0.00023 -0.00023 2.08054 R7 2.60427 -0.01054 0.00000 -0.03711 -0.03706 2.56721 R8 2.08701 -0.00150 0.00000 -0.00767 -0.00767 2.07934 R9 4.37147 -0.00120 0.00000 -0.06305 -0.06362 4.30785 R10 2.07633 -0.00142 0.00000 -0.00663 -0.00663 2.06970 R11 2.07342 -0.00020 0.00000 -0.00138 -0.00102 2.07240 R12 4.74982 -0.00338 0.00000 0.07729 0.07697 4.82680 R13 2.60490 -0.00331 0.00000 -0.01218 -0.01216 2.59274 R14 2.07469 -0.00038 0.00000 0.00252 0.00322 2.07791 R15 2.07992 -0.00065 0.00000 0.00007 -0.00019 2.07973 R16 2.08284 -0.00025 0.00000 -0.00344 -0.00344 2.07940 R17 2.08756 -0.00033 0.00000 -0.00476 -0.00476 2.08280 R18 4.49122 -0.00266 0.00000 0.10159 0.10211 4.59333 A1 1.74127 -0.00168 0.00000 -0.02247 -0.02238 1.71889 A2 2.08179 0.00128 0.00000 0.01512 0.01435 2.09614 A3 2.10226 -0.00020 0.00000 0.01150 0.01036 2.11262 A4 1.76857 0.00041 0.00000 -0.01754 -0.01706 1.75151 A5 1.61613 -0.00003 0.00000 -0.03174 -0.03185 1.58429 A6 2.00086 -0.00049 0.00000 0.00665 0.00566 2.00652 A7 2.10700 0.00010 0.00000 0.00073 0.00048 2.10748 A8 2.08919 0.00090 0.00000 0.00898 0.00914 2.09833 A9 2.07121 -0.00092 0.00000 -0.00929 -0.00923 2.06198 A10 2.12955 0.00135 0.00000 -0.01202 -0.01207 2.11748 A11 2.05419 -0.00029 0.00000 0.00631 0.00632 2.06051 A12 2.08826 -0.00096 0.00000 0.00453 0.00451 2.09277 A13 1.72106 0.00109 0.00000 0.01282 0.01253 1.73359 A14 2.09868 -0.00061 0.00000 -0.00660 -0.00689 2.09180 A15 2.13088 0.00056 0.00000 -0.00195 -0.00317 2.12771 A16 1.69266 0.00046 0.00000 -0.01052 -0.01040 1.68226 A17 1.75448 0.00020 0.00000 -0.04884 -0.04930 1.70518 A18 1.44558 0.00011 0.00000 0.06138 0.06177 1.50735 A19 2.02754 -0.00028 0.00000 0.00264 0.00384 2.03138 A20 1.38202 0.00023 0.00000 -0.03399 -0.03352 1.34850 A21 1.83738 0.00045 0.00000 0.06570 0.06484 1.90223 A22 1.86589 0.00129 0.00000 0.00531 0.00478 1.87067 A23 1.52374 -0.00113 0.00000 0.06975 0.07067 1.59441 A24 1.66263 -0.00086 0.00000 0.00399 0.00388 1.66652 A25 2.13940 -0.00076 0.00000 -0.01392 -0.01536 2.12404 A26 2.08127 0.00042 0.00000 -0.00414 -0.00437 2.07690 A27 1.99127 0.00058 0.00000 -0.01354 -0.01532 1.97595 A28 1.92161 -0.00264 0.00000 -0.00894 -0.00963 1.91198 A29 1.68722 0.00073 0.00000 -0.03085 -0.03028 1.65693 A30 1.54624 0.00062 0.00000 -0.02871 -0.02826 1.51798 A31 2.08037 -0.00001 0.00000 0.00829 0.00757 2.08794 A32 2.08293 0.00101 0.00000 0.01853 0.01791 2.10084 A33 2.00145 -0.00028 0.00000 0.00788 0.00665 2.00810 A34 1.60481 -0.00025 0.00000 -0.07647 -0.07595 1.52886 A35 1.16636 0.00090 0.00000 -0.06404 -0.06409 1.10228 A36 1.39039 0.00082 0.00000 -0.01392 -0.01467 1.37571 D1 -1.09770 -0.00030 0.00000 0.00471 0.00521 -1.09249 D2 1.85141 0.00012 0.00000 0.00624 0.00660 1.85801 D3 -2.99961 -0.00019 0.00000 0.03485 0.03527 -2.96434 D4 -0.05050 0.00024 0.00000 0.03637 0.03666 -0.01384 D5 0.62826 -0.00143 0.00000 -0.04398 -0.04404 0.58422 D6 -2.70581 -0.00101 0.00000 -0.04245 -0.04265 -2.74846 D7 1.20351 -0.00171 0.00000 -0.04031 -0.04027 1.16325 D8 -0.96866 -0.00105 0.00000 -0.03004 -0.02996 -0.99862 D9 -2.97022 -0.00086 0.00000 -0.03378 -0.03386 -3.00408 D10 -2.93772 -0.00078 0.00000 -0.03778 -0.03776 -2.97548 D11 1.17329 -0.00012 0.00000 -0.02751 -0.02745 1.14584 D12 -0.82827 0.00007 0.00000 -0.03125 -0.03135 -0.85962 D13 -0.91717 -0.00123 0.00000 -0.04126 -0.04130 -0.95847 D14 -3.08934 -0.00057 0.00000 -0.03100 -0.03099 -3.12034 D15 1.19229 -0.00038 0.00000 -0.03473 -0.03490 1.15739 D16 -0.08352 0.00053 0.00000 0.00950 0.00970 -0.07382 D17 2.89728 0.00112 0.00000 0.00161 0.00158 2.89886 D18 -3.03458 -0.00009 0.00000 0.00602 0.00637 -3.02821 D19 -0.05379 0.00051 0.00000 -0.00187 -0.00175 -0.05554 D20 0.97321 0.00122 0.00000 0.04715 0.04753 1.02074 D21 2.85092 0.00197 0.00000 -0.00563 -0.00588 2.84505 D22 -0.54341 0.00034 0.00000 -0.03337 -0.03324 -0.57664 D23 1.42810 0.00146 0.00000 0.03999 0.03889 1.46699 D24 -2.00454 0.00054 0.00000 0.05507 0.05568 -1.94886 D25 -0.12682 0.00130 0.00000 0.00229 0.00227 -0.12455 D26 2.76203 -0.00033 0.00000 -0.02545 -0.02509 2.73695 D27 -1.54965 0.00079 0.00000 0.04791 0.04704 -1.50261 D28 -0.61172 -0.00014 0.00000 -0.06125 -0.06224 -0.67396 D29 1.54035 -0.00113 0.00000 -0.05196 -0.05220 1.48815 D30 -2.75392 -0.00063 0.00000 -0.06003 -0.06060 -2.81452 D31 -2.76045 0.00009 0.00000 -0.04361 -0.04434 -2.80479 D32 -0.60838 -0.00090 0.00000 -0.03432 -0.03430 -0.64268 D33 1.38053 -0.00040 0.00000 -0.04240 -0.04270 1.33784 D34 1.50885 0.00038 0.00000 -0.05776 -0.05778 1.45108 D35 -2.62226 -0.00062 0.00000 -0.04847 -0.04774 -2.67000 D36 -0.63335 -0.00011 0.00000 -0.05654 -0.05613 -0.68948 D37 1.94672 0.00146 0.00000 0.06780 0.06747 2.01419 D38 -1.43795 -0.00016 0.00000 0.03988 0.03958 -1.39837 D39 0.05021 0.00025 0.00000 0.03271 0.03257 0.08277 D40 -1.66402 -0.00152 0.00000 -0.05147 -0.05146 -1.71548 D41 2.53254 -0.00084 0.00000 -0.04523 -0.04565 2.48689 D42 0.53570 -0.00056 0.00000 -0.03509 -0.03563 0.50007 D43 -0.33174 -0.00008 0.00000 0.04958 0.04960 -0.28214 D44 1.59256 -0.00107 0.00000 0.00815 0.00812 1.60067 D45 -2.07917 0.00035 0.00000 0.08213 0.08262 -1.99656 D46 -2.03884 0.00074 0.00000 -0.03580 -0.03591 -2.07475 D47 -0.11455 -0.00025 0.00000 -0.07723 -0.07739 -0.19194 D48 2.49691 0.00117 0.00000 -0.00325 -0.00289 2.49402 D49 1.52292 -0.00008 0.00000 0.05612 0.05552 1.57845 D50 -2.83596 -0.00107 0.00000 0.01469 0.01404 -2.82192 D51 -0.22451 0.00035 0.00000 0.08867 0.08854 -0.13597 D52 1.89170 0.00068 0.00000 0.04997 0.04938 1.94108 D53 -1.65039 0.00145 0.00000 -0.03555 -0.03481 -1.68520 D54 -1.68824 -0.00098 0.00000 0.01081 0.01037 -1.67786 D55 1.83941 -0.00142 0.00000 0.09559 0.09472 1.93412 D56 -0.61735 -0.00029 0.00000 -0.03355 -0.03200 -0.64935 Item Value Threshold Converged? Maximum Force 0.010543 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.110390 0.001800 NO RMS Displacement 0.030831 0.001200 NO Predicted change in Energy=-1.220036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332497 0.386420 1.942579 2 6 0 -1.032246 0.193444 2.006277 3 6 0 -1.912182 1.281611 1.958290 4 6 0 -1.453586 2.560139 1.933623 5 6 0 -0.181562 2.460011 0.044555 6 6 0 0.435280 1.234504 0.035784 7 1 0 1.005965 -0.473905 1.812924 8 1 0 0.800840 1.281415 2.382175 9 1 0 -1.453626 -0.819565 1.914683 10 1 0 -2.978269 1.077579 1.777787 11 1 0 -2.118578 3.371871 1.619895 12 1 0 -0.534271 2.856340 2.453050 13 1 0 -0.047850 0.385895 -0.471427 14 1 0 1.531318 1.161689 0.126240 15 1 0 -1.056521 2.670984 -0.587121 16 1 0 0.415399 3.356146 0.272095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379790 0.000000 3 C 2.416650 1.400249 0.000000 4 C 2.813402 2.405005 1.358512 0.000000 5 C 2.857714 3.115981 2.836557 2.279616 0.000000 6 C 2.089420 2.668385 3.034605 2.987795 1.372019 7 H 1.100240 2.153380 3.408600 3.907606 3.625632 8 H 1.101638 2.164529 2.745937 2.630356 2.796188 9 H 2.155323 1.100972 2.151073 3.379757 3.983861 10 H 3.386152 2.149629 1.100341 2.132353 3.568862 11 H 3.876186 3.381096 2.127510 1.095239 2.658048 12 H 2.666903 2.745651 2.150162 1.096667 2.466237 13 H 2.443786 2.673030 3.190857 3.533794 2.141511 14 H 2.310259 3.323235 3.902369 3.759248 2.150876 15 H 3.680758 3.586712 3.023513 2.554231 1.099581 16 H 3.408322 3.886611 3.544656 2.624388 1.100543 6 7 8 9 10 6 C 0.000000 7 H 2.530330 0.000000 8 H 2.375160 1.856683 0.000000 9 H 3.364139 2.485846 3.116936 0.000000 10 H 3.835559 4.275799 3.832558 2.437710 0.000000 11 H 3.687809 4.958833 3.670706 4.254080 2.455153 12 H 3.068151 3.724596 2.065897 3.827183 3.097272 13 H 1.100371 2.658579 3.108903 3.020408 3.758290 14 H 1.102172 2.407502 2.374274 4.004222 4.803233 15 H 2.162627 4.461433 3.767945 4.312847 3.438727 16 H 2.134854 4.170397 2.984210 4.860856 4.356141 11 12 13 14 15 11 H 0.000000 12 H 1.862781 0.000000 13 H 4.192564 3.859050 0.000000 14 H 4.520802 3.542956 1.858180 0.000000 15 H 2.547572 3.090265 2.500486 3.079572 0.000000 16 H 2.870166 2.430688 3.096743 2.466209 1.836913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144700 1.395760 0.565713 2 6 0 1.128758 0.890354 -0.258918 3 6 0 1.364974 -0.487985 -0.330187 4 6 0 0.696549 -1.361237 0.467430 5 6 0 -1.440364 -0.869867 -0.156115 6 6 0 -1.508139 0.488761 -0.334928 7 1 0 -0.146444 2.454271 0.492793 8 1 0 -0.094927 0.912739 1.526378 9 1 0 1.617232 1.540013 -1.001532 10 1 0 1.985175 -0.864727 -1.157331 11 1 0 0.681302 -2.427157 0.216170 12 1 0 0.386379 -1.095890 1.485303 13 1 0 -1.319670 0.916436 -1.331115 14 1 0 -2.135096 1.107405 0.327633 15 1 0 -1.378724 -1.562382 -1.007996 16 1 0 -1.914094 -1.315415 0.731727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4241024 3.7167943 2.4234505 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8564278590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997562 0.007819 -0.004930 0.069169 Ang= 8.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115167032329 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007090996 -0.009680335 0.013275013 2 6 0.012291646 -0.007794858 0.000602605 3 6 -0.007907966 -0.002791075 -0.000518114 4 6 0.000593009 0.013005060 -0.003723108 5 6 0.008836912 -0.000025065 -0.009054966 6 6 0.000387232 0.007850651 -0.014104688 7 1 -0.000463638 0.000209435 0.000769789 8 1 0.000652732 -0.000147005 -0.001933164 9 1 0.000550671 -0.000571996 -0.000683772 10 1 -0.001808363 -0.000985965 -0.001084111 11 1 -0.000673878 0.003640760 0.002489963 12 1 0.002578768 0.001805317 -0.003548550 13 1 0.000315647 -0.001025494 0.001043479 14 1 -0.000333202 -0.000186022 0.002058506 15 1 -0.004826337 -0.003507140 0.008367829 16 1 -0.003102235 0.000203732 0.006043288 ------------------------------------------------------------------- Cartesian Forces: Max 0.014104688 RMS 0.005438212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013352958 RMS 0.002491032 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01774 0.00193 0.01837 0.02207 0.02281 Eigenvalues --- 0.02511 0.03118 0.04009 0.04949 0.05129 Eigenvalues --- 0.05467 0.05857 0.06400 0.06566 0.06907 Eigenvalues --- 0.07475 0.07628 0.08472 0.08812 0.08959 Eigenvalues --- 0.10407 0.11439 0.11959 0.15700 0.15891 Eigenvalues --- 0.18204 0.19419 0.28292 0.31030 0.32220 Eigenvalues --- 0.32613 0.32659 0.32772 0.33134 0.33335 Eigenvalues --- 0.33496 0.33535 0.34085 0.38098 0.41382 Eigenvalues --- 0.46623 0.520851000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D51 1 0.46976 0.41148 0.36876 0.34818 0.19140 D5 D6 D45 D47 A30 1 -0.19012 -0.17710 0.17439 -0.16786 -0.10883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04197 -0.09496 0.00493 -0.01774 2 R2 -0.09132 0.41148 -0.00191 0.00193 3 R3 0.00951 -0.00988 0.00116 0.01837 4 R4 0.01064 -0.01642 0.00066 0.02207 5 R5 -0.04675 0.06763 -0.00050 0.02281 6 R6 -0.00207 0.00095 0.00104 0.02511 7 R7 0.05793 -0.02540 0.00111 0.03118 8 R8 -0.00195 0.00375 -0.00008 0.04009 9 R9 -0.14277 0.36876 -0.00159 0.04949 10 R10 0.01044 0.00809 0.00072 0.05129 11 R11 0.01662 0.00128 0.00027 0.05467 12 R12 0.18008 0.46976 0.00078 0.05857 13 R13 0.07925 -0.07731 0.00085 0.06400 14 R14 0.01556 -0.00247 0.00052 0.06566 15 R15 0.00085 0.00452 0.00019 0.06907 16 R16 0.01237 -0.01066 -0.00169 0.07475 17 R17 0.01169 -0.01247 0.00042 0.07628 18 R18 0.27188 0.34818 -0.00007 0.08472 19 A1 0.07543 -0.04107 0.00039 0.08812 20 A2 -0.02816 0.02402 0.00047 0.08959 21 A3 -0.04175 0.04215 -0.00070 0.10407 22 A4 -0.01221 -0.09935 0.00421 0.11439 23 A5 0.12557 -0.09432 -0.00192 0.11959 24 A6 -0.00385 0.02504 -0.00227 0.15700 25 A7 -0.01053 0.01653 -0.00005 0.15891 26 A8 -0.01007 0.00967 -0.00489 0.18204 27 A9 0.02421 -0.02365 -0.00066 0.19419 28 A10 0.00057 0.01702 0.00058 0.28292 29 A11 0.01896 -0.02890 0.00443 0.31030 30 A12 -0.01656 0.01568 -0.00644 0.32220 31 A13 0.07943 -0.06623 -0.00088 0.32613 32 A14 -0.02628 0.00220 0.00102 0.32659 33 A15 -0.03509 0.01951 0.00452 0.32772 34 A16 0.08431 -0.04899 -0.00069 0.33134 35 A17 -0.03628 -0.01700 -0.00260 0.33335 36 A18 0.15361 -0.01252 -0.00030 0.33496 37 A19 0.00799 0.00513 0.00182 0.33535 38 A20 -0.03301 0.01396 0.00470 0.34085 39 A21 0.13322 -0.05939 -0.00561 0.38098 40 A22 -0.02496 0.01150 -0.01156 0.41382 41 A23 0.16285 0.07444 0.01345 0.46623 42 A24 0.05604 -0.00054 0.01133 0.52085 43 A25 -0.01471 0.00442 0.000001000.00000 44 A26 -0.05051 0.02044 0.000001000.00000 45 A27 -0.02495 -0.07007 0.000001000.00000 46 A28 0.03570 -0.03191 0.000001000.00000 47 A29 0.10670 -0.08314 0.000001000.00000 48 A30 0.05323 -0.10883 0.000001000.00000 49 A31 -0.04096 0.04306 0.000001000.00000 50 A32 -0.03455 0.05025 0.000001000.00000 51 A33 -0.00897 0.00216 0.000001000.00000 52 A34 -0.14699 0.01018 0.000001000.00000 53 A35 -0.14680 -0.02663 0.000001000.00000 54 A36 -0.03607 -0.00356 0.000001000.00000 55 D1 0.07145 -0.06171 0.000001000.00000 56 D2 0.09630 -0.04869 0.000001000.00000 57 D3 0.04633 0.07665 0.000001000.00000 58 D4 0.07119 0.08967 0.000001000.00000 59 D5 0.25838 -0.19012 0.000001000.00000 60 D6 0.28323 -0.17710 0.000001000.00000 61 D7 -0.08458 0.00327 0.000001000.00000 62 D8 -0.10294 0.00655 0.000001000.00000 63 D9 -0.09575 0.01056 0.000001000.00000 64 D10 -0.09433 -0.01357 0.000001000.00000 65 D11 -0.11269 -0.01029 0.000001000.00000 66 D12 -0.10550 -0.00628 0.000001000.00000 67 D13 -0.07327 -0.01787 0.000001000.00000 68 D14 -0.09162 -0.01459 0.000001000.00000 69 D15 -0.08444 -0.01059 0.000001000.00000 70 D16 0.00984 0.01931 0.000001000.00000 71 D17 0.02827 0.04633 0.000001000.00000 72 D18 -0.01093 0.00310 0.000001000.00000 73 D19 0.00750 0.03012 0.000001000.00000 74 D20 -0.03224 0.04278 0.000001000.00000 75 D21 -0.03354 -0.01893 0.000001000.00000 76 D22 -0.25880 0.09571 0.000001000.00000 77 D23 -0.04287 -0.00746 0.000001000.00000 78 D24 -0.05443 0.01951 0.000001000.00000 79 D25 -0.05572 -0.04220 0.000001000.00000 80 D26 -0.28098 0.07244 0.000001000.00000 81 D27 -0.06506 -0.03073 0.000001000.00000 82 D28 -0.01729 -0.02729 0.000001000.00000 83 D29 0.02427 0.00907 0.000001000.00000 84 D30 0.02165 -0.05296 0.000001000.00000 85 D31 -0.00052 -0.00746 0.000001000.00000 86 D32 0.04104 0.02890 0.000001000.00000 87 D33 0.03842 -0.03314 0.000001000.00000 88 D34 -0.02709 -0.01122 0.000001000.00000 89 D35 0.01447 0.02514 0.000001000.00000 90 D36 0.01185 -0.03690 0.000001000.00000 91 D37 0.16610 -0.09396 0.000001000.00000 92 D38 -0.05673 0.01640 0.000001000.00000 93 D39 -0.03025 0.00633 0.000001000.00000 94 D40 -0.01098 0.04218 0.000001000.00000 95 D41 0.03258 0.03029 0.000001000.00000 96 D42 0.04589 0.01533 0.000001000.00000 97 D43 0.06102 0.04109 0.000001000.00000 98 D44 0.20001 -0.06391 0.000001000.00000 99 D45 -0.01269 0.17439 0.000001000.00000 100 D46 -0.12005 -0.06285 0.000001000.00000 101 D47 0.01894 -0.16786 0.000001000.00000 102 D48 -0.19375 0.07044 0.000001000.00000 103 D49 0.08930 0.05810 0.000001000.00000 104 D50 0.22828 -0.04691 0.000001000.00000 105 D51 0.01559 0.19140 0.000001000.00000 106 D52 0.07541 0.06502 0.000001000.00000 107 D53 -0.13004 -0.02663 0.000001000.00000 108 D54 -0.00392 -0.02965 0.000001000.00000 109 D55 0.18484 0.06322 0.000001000.00000 110 D56 0.06759 -0.04106 0.000001000.00000 RFO step: Lambda0=1.277361061D-03 Lambda=-2.80303681D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.03820702 RMS(Int)= 0.00117036 Iteration 2 RMS(Cart)= 0.00099253 RMS(Int)= 0.00052681 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00052681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60743 -0.00577 0.00000 0.01266 0.01342 2.62085 R2 3.94843 0.01286 0.00000 -0.03608 -0.03606 3.91237 R3 2.07915 -0.00054 0.00000 -0.00009 -0.00009 2.07907 R4 2.08179 -0.00061 0.00000 0.00183 0.00183 2.08363 R5 2.64609 0.01203 0.00000 0.01065 0.01103 2.65712 R6 2.08054 0.00037 0.00000 0.00114 0.00114 2.08168 R7 2.56721 0.01335 0.00000 0.05135 0.05096 2.61818 R8 2.07934 0.00211 0.00000 0.00577 0.00577 2.08512 R9 4.30785 0.00108 0.00000 -0.18166 -0.18279 4.12506 R10 2.06970 0.00239 0.00000 0.00639 0.00639 2.07609 R11 2.07240 0.00127 0.00000 0.00482 0.00487 2.07728 R12 4.82680 -0.00270 0.00000 -0.15536 -0.15490 4.67189 R13 2.59274 0.00120 0.00000 0.03091 0.03066 2.62340 R14 2.07791 -0.00003 0.00000 0.00440 0.00455 2.08246 R15 2.07973 0.00101 0.00000 0.00349 0.00292 2.08264 R16 2.07940 0.00017 0.00000 0.00285 0.00285 2.08225 R17 2.08280 -0.00015 0.00000 0.00101 0.00101 2.08381 R18 4.59333 -0.00301 0.00000 -0.07493 -0.07451 4.51882 A1 1.71889 -0.00101 0.00000 -0.00171 -0.00173 1.71716 A2 2.09614 -0.00038 0.00000 -0.00248 -0.00294 2.09320 A3 2.11262 0.00097 0.00000 -0.00879 -0.00874 2.10388 A4 1.75151 0.00213 0.00000 0.03316 0.03335 1.78486 A5 1.58429 -0.00196 0.00000 0.00684 0.00667 1.59096 A6 2.00652 -0.00023 0.00000 -0.00352 -0.00393 2.00259 A7 2.10748 0.00048 0.00000 -0.00499 -0.00449 2.10299 A8 2.09833 -0.00082 0.00000 -0.01036 -0.01061 2.08772 A9 2.06198 0.00029 0.00000 0.01342 0.01309 2.07507 A10 2.11748 0.00031 0.00000 -0.00762 -0.00851 2.10897 A11 2.06051 -0.00057 0.00000 0.00595 0.00600 2.06651 A12 2.09277 0.00020 0.00000 -0.00421 -0.00413 2.08865 A13 1.73359 -0.00179 0.00000 0.01750 0.01765 1.75124 A14 2.09180 0.00123 0.00000 0.01352 0.01360 2.10540 A15 2.12771 -0.00016 0.00000 -0.01825 -0.01959 2.10812 A16 1.68226 -0.00171 0.00000 -0.01582 -0.01661 1.66566 A17 1.70518 0.00127 0.00000 -0.02169 -0.02188 1.68330 A18 1.50735 -0.00011 0.00000 0.05242 0.05274 1.56009 A19 2.03138 -0.00091 0.00000 -0.00901 -0.00909 2.02229 A20 1.34850 0.00134 0.00000 -0.01253 -0.01112 1.33739 A21 1.90223 0.00022 0.00000 0.08184 0.08209 1.98432 A22 1.87067 0.00180 0.00000 0.00028 -0.00036 1.87031 A23 1.59441 -0.00197 0.00000 0.00358 0.00397 1.59838 A24 1.66652 -0.00211 0.00000 -0.01997 -0.02038 1.64614 A25 2.12404 -0.00097 0.00000 -0.01439 -0.01423 2.10981 A26 2.07690 0.00131 0.00000 -0.00170 -0.00124 2.07565 A27 1.97595 0.00066 0.00000 0.02509 0.02463 2.00058 A28 1.91198 0.00175 0.00000 0.02973 0.02863 1.94061 A29 1.65693 -0.00263 0.00000 -0.00857 -0.00832 1.64861 A30 1.51798 -0.00040 0.00000 0.01118 0.01212 1.53010 A31 2.08794 0.00075 0.00000 -0.01259 -0.01237 2.07557 A32 2.10084 -0.00014 0.00000 -0.00691 -0.00747 2.09337 A33 2.00810 -0.00014 0.00000 0.00561 0.00543 2.01353 A34 1.52886 -0.00003 0.00000 -0.06934 -0.06951 1.45935 A35 1.10228 0.00169 0.00000 -0.01989 -0.02088 1.08140 A36 1.37571 0.00184 0.00000 0.00286 0.00212 1.37784 D1 -1.09249 0.00220 0.00000 0.03604 0.03631 -1.05618 D2 1.85801 0.00197 0.00000 0.02564 0.02587 1.88388 D3 -2.96434 0.00043 0.00000 -0.00193 -0.00175 -2.96609 D4 -0.01384 0.00020 0.00000 -0.01234 -0.01219 -0.02603 D5 0.58422 -0.00054 0.00000 0.04121 0.04127 0.62549 D6 -2.74846 -0.00077 0.00000 0.03081 0.03083 -2.71764 D7 1.16325 0.00026 0.00000 -0.05425 -0.05423 1.10901 D8 -0.99862 0.00010 0.00000 -0.04623 -0.04609 -1.04472 D9 -3.00408 0.00023 0.00000 -0.05281 -0.05249 -3.05657 D10 -2.97548 0.00017 0.00000 -0.04761 -0.04770 -3.02318 D11 1.14584 0.00001 0.00000 -0.03959 -0.03956 1.10628 D12 -0.85962 0.00013 0.00000 -0.04617 -0.04596 -0.90558 D13 -0.95847 -0.00026 0.00000 -0.04639 -0.04638 -1.00485 D14 -3.12034 -0.00042 0.00000 -0.03837 -0.03824 3.12461 D15 1.15739 -0.00030 0.00000 -0.04495 -0.04464 1.11276 D16 -0.07382 0.00112 0.00000 0.01239 0.01250 -0.06132 D17 2.89886 0.00076 0.00000 -0.02761 -0.02777 2.87109 D18 -3.02821 0.00147 0.00000 0.02508 0.02538 -3.00282 D19 -0.05554 0.00111 0.00000 -0.01492 -0.01488 -0.07042 D20 1.02074 -0.00020 0.00000 0.01674 0.01669 1.03742 D21 2.84505 0.00057 0.00000 0.00621 0.00621 2.85125 D22 -0.57664 0.00108 0.00000 -0.05341 -0.05290 -0.62954 D23 1.46699 -0.00001 0.00000 0.02954 0.02881 1.49580 D24 -1.94886 0.00024 0.00000 0.05651 0.05650 -1.89236 D25 -0.12455 0.00101 0.00000 0.04598 0.04602 -0.07853 D26 2.73695 0.00152 0.00000 -0.01364 -0.01309 2.72386 D27 -1.50261 0.00043 0.00000 0.06931 0.06863 -1.43398 D28 -0.67396 0.00124 0.00000 -0.05472 -0.05456 -0.72852 D29 1.48815 -0.00014 0.00000 -0.06871 -0.06838 1.41977 D30 -2.81452 0.00015 0.00000 -0.04439 -0.04454 -2.85906 D31 -2.80479 0.00008 0.00000 -0.06742 -0.06713 -2.87192 D32 -0.64268 -0.00131 0.00000 -0.08141 -0.08095 -0.72362 D33 1.33784 -0.00102 0.00000 -0.05709 -0.05711 1.28073 D34 1.45108 0.00101 0.00000 -0.06469 -0.06387 1.38721 D35 -2.67000 -0.00037 0.00000 -0.07867 -0.07769 -2.74768 D36 -0.68948 -0.00008 0.00000 -0.05435 -0.05385 -0.74333 D37 2.01419 -0.00174 0.00000 0.07915 0.07886 2.09305 D38 -1.39837 -0.00093 0.00000 0.02496 0.02600 -1.37237 D39 0.08277 0.00045 0.00000 0.04600 0.04768 0.13045 D40 -1.71548 0.00062 0.00000 -0.07095 -0.07040 -1.78588 D41 2.48689 -0.00098 0.00000 -0.08789 -0.08797 2.39892 D42 0.50007 -0.00036 0.00000 -0.06709 -0.06761 0.43246 D43 -0.28214 0.00144 0.00000 0.05698 0.05783 -0.22431 D44 1.60067 -0.00026 0.00000 0.06020 0.06041 1.66108 D45 -1.99656 0.00087 0.00000 0.02704 0.02765 -1.96890 D46 -2.07475 0.00311 0.00000 0.05884 0.05954 -2.01521 D47 -0.19194 0.00141 0.00000 0.06206 0.06212 -0.12981 D48 2.49402 0.00254 0.00000 0.02889 0.02937 2.52339 D49 1.57845 0.00066 0.00000 0.03151 0.03174 1.61019 D50 -2.82192 -0.00104 0.00000 0.03473 0.03432 -2.78760 D51 -0.13597 0.00009 0.00000 0.00156 0.00157 -0.13440 D52 1.94108 0.00059 0.00000 -0.00108 -0.00154 1.93953 D53 -1.68520 0.00311 0.00000 0.01839 0.01878 -1.66642 D54 -1.67786 -0.00093 0.00000 0.03976 0.04002 -1.63784 D55 1.93412 -0.00270 0.00000 0.02500 0.02427 1.95839 D56 -0.64935 -0.00064 0.00000 -0.03618 -0.03421 -0.68355 Item Value Threshold Converged? Maximum Force 0.013353 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.141230 0.001800 NO RMS Displacement 0.038037 0.001200 NO Predicted change in Energy=-9.454831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337585 0.359565 1.936336 2 6 0 -1.035843 0.179315 2.004733 3 6 0 -1.904154 1.283744 1.946873 4 6 0 -1.407075 2.575883 1.893517 5 6 0 -0.229910 2.467319 0.058442 6 6 0 0.432918 1.247573 0.068544 7 1 0 1.000097 -0.510448 1.815576 8 1 0 0.811253 1.238981 2.403253 9 1 0 -1.457138 -0.834351 1.912745 10 1 0 -2.973060 1.100885 1.743195 11 1 0 -2.049104 3.410067 1.579035 12 1 0 -0.498023 2.852281 2.446303 13 1 0 -0.019291 0.390992 -0.456729 14 1 0 1.531391 1.218857 0.160690 15 1 0 -1.127700 2.618080 -0.562544 16 1 0 0.340664 3.385837 0.271438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386893 0.000000 3 C 2.424790 1.406085 0.000000 4 C 2.820945 2.427699 1.385480 0.000000 5 C 2.879437 3.110071 2.787492 2.182889 0.000000 6 C 2.070336 2.654668 2.998555 2.912131 1.388244 7 H 1.100194 2.157916 3.416290 3.914842 3.669813 8 H 1.102608 2.166443 2.753855 2.639718 2.844463 9 H 2.155695 1.101576 2.165021 3.410655 3.980647 10 H 3.398121 2.161135 1.103396 2.156508 3.497200 11 H 3.889667 3.412576 2.162767 1.098619 2.551557 12 H 2.678048 2.762062 2.164934 1.099247 2.433508 13 H 2.419732 2.671513 3.182298 3.496190 2.149627 14 H 2.305748 3.327437 3.872677 3.671347 2.161317 15 H 3.673193 3.542164 2.946270 2.472260 1.101989 16 H 3.454014 3.896263 3.502154 2.518284 1.102087 6 7 8 9 10 6 C 0.000000 7 H 2.542529 0.000000 8 H 2.365180 1.855135 0.000000 9 H 3.362707 2.480394 3.112057 0.000000 10 H 3.798244 4.288077 3.843927 2.464124 0.000000 11 H 3.621932 4.972325 3.684371 4.298473 2.492582 12 H 3.015871 3.734986 2.078171 3.846536 3.112485 13 H 1.101878 2.648606 3.096511 3.030392 3.750782 14 H 1.102705 2.451819 2.355439 4.026992 4.775805 15 H 2.170734 4.468855 3.802289 4.260853 3.320191 16 H 2.149848 4.242670 3.061875 4.871957 4.285772 11 12 13 14 15 11 H 0.000000 12 H 1.862561 0.000000 13 H 4.168847 3.835977 0.000000 14 H 4.430919 3.465634 1.863110 0.000000 15 H 2.462233 3.082938 2.489917 3.090575 0.000000 16 H 2.724222 2.391258 3.103045 2.475055 1.855012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427728 1.364106 0.548536 2 6 0 1.297368 0.647710 -0.260152 3 6 0 1.227159 -0.755502 -0.316207 4 6 0 0.340222 -1.454793 0.486221 5 6 0 -1.552401 -0.595260 -0.180252 6 6 0 -1.353660 0.771142 -0.324013 7 1 0 0.376114 2.459820 0.463832 8 1 0 0.109680 0.961232 1.524385 9 1 0 1.914689 1.179768 -1.001299 10 1 0 1.740101 -1.274008 -1.144172 11 1 0 0.086845 -2.499970 0.261789 12 1 0 0.120030 -1.116854 1.508794 13 1 0 -1.099015 1.170844 -1.318764 14 1 0 -1.866827 1.475986 0.351125 15 1 0 -1.578982 -1.258614 -1.059818 16 1 0 -2.121134 -0.962628 0.689334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760629 3.8206870 2.4510667 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0140870101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994702 0.003681 0.004883 0.102620 Ang= 11.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114168875259 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003904784 0.000030418 0.001997441 2 6 -0.004448464 0.008437417 -0.000714678 3 6 0.007181194 -0.002216007 -0.002947712 4 6 0.001078801 -0.004233864 -0.009387553 5 6 0.002053378 -0.003829752 0.003865827 6 6 0.000170254 0.002947999 -0.003020729 7 1 -0.000664429 0.000401023 -0.000098984 8 1 0.000463407 -0.000808042 -0.000439985 9 1 -0.000428601 0.000919833 0.000175401 10 1 0.001362893 -0.000048562 0.001664456 11 1 -0.001086183 -0.000282002 0.003929023 12 1 0.000364482 0.000904704 -0.001707970 13 1 0.001240214 0.000268155 0.000338336 14 1 -0.000603244 0.000723006 -0.000890464 15 1 -0.000004428 -0.002204976 0.005021082 16 1 -0.002774490 -0.001009352 0.002216509 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387553 RMS 0.002921974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010962401 RMS 0.001585406 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02873 0.00440 0.01815 0.02230 0.02288 Eigenvalues --- 0.02507 0.03123 0.04009 0.04988 0.05141 Eigenvalues --- 0.05533 0.05865 0.06361 0.06510 0.06943 Eigenvalues --- 0.07291 0.07706 0.08444 0.08822 0.09012 Eigenvalues --- 0.10529 0.11345 0.11855 0.15588 0.15850 Eigenvalues --- 0.18279 0.19562 0.28184 0.30776 0.32107 Eigenvalues --- 0.32612 0.32660 0.32749 0.33133 0.33284 Eigenvalues --- 0.33496 0.33540 0.34061 0.38125 0.41400 Eigenvalues --- 0.46974 0.523311000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R9 R2 R18 D5 1 0.48203 0.41940 0.37473 0.34063 -0.17083 D47 D6 D51 D45 D37 1 -0.16519 -0.16083 0.14587 0.12696 -0.12316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04236 -0.08837 -0.00450 -0.02873 2 R2 -0.09911 0.37473 -0.00113 0.00440 3 R3 0.00975 -0.00605 -0.00108 0.01815 4 R4 0.01069 -0.01359 0.00005 0.02230 5 R5 -0.04640 0.09905 0.00010 0.02288 6 R6 -0.00219 0.00337 0.00000 0.02507 7 R7 0.05492 -0.01521 0.00084 0.03123 8 R8 -0.00257 0.00931 0.00033 0.04009 9 R9 -0.13734 0.41940 -0.00093 0.04988 10 R10 0.01008 0.00923 -0.00004 0.05141 11 R11 0.01687 -0.00048 -0.00132 0.05533 12 R12 0.18293 0.48203 0.00122 0.05865 13 R13 0.07577 -0.06984 -0.00063 0.06361 14 R14 0.01442 -0.00074 -0.00041 0.06510 15 R15 0.00086 0.00900 0.00048 0.06943 16 R16 0.01224 -0.00729 0.00124 0.07291 17 R17 0.01172 -0.00876 -0.00090 0.07706 18 R18 0.26982 0.34063 0.00117 0.08444 19 A1 0.07612 -0.03832 -0.00160 0.08822 20 A2 -0.02999 0.02506 0.00038 0.09012 21 A3 -0.04366 0.04079 -0.00088 0.10529 22 A4 -0.01361 -0.08931 0.00451 0.11345 23 A5 0.12648 -0.08609 0.00092 0.11855 24 A6 -0.00789 0.02606 -0.00043 0.15588 25 A7 -0.01039 0.01833 -0.00132 0.15850 26 A8 -0.00872 0.00348 -0.00067 0.18279 27 A9 0.02361 -0.01966 -0.00114 0.19562 28 A10 0.00142 0.02158 -0.00030 0.28184 29 A11 0.01929 -0.02785 0.00189 0.30776 30 A12 -0.01584 0.01117 -0.00452 0.32107 31 A13 0.07831 -0.06592 -0.00130 0.32612 32 A14 -0.02856 0.00989 -0.00024 0.32660 33 A15 -0.04421 0.01932 0.00205 0.32749 34 A16 0.08736 -0.02463 -0.00026 0.33133 35 A17 -0.03045 -0.02259 -0.00096 0.33284 36 A18 0.15167 -0.03849 0.00021 0.33496 37 A19 0.00809 0.01302 -0.00116 0.33540 38 A20 -0.03044 -0.00297 0.00282 0.34061 39 A21 0.12787 -0.09631 0.00263 0.38125 40 A22 -0.02387 -0.00071 -0.00072 0.41400 41 A23 0.16274 0.05816 -0.01026 0.46974 42 A24 0.05716 0.00940 -0.00794 0.52331 43 A25 -0.01414 0.01515 0.000001000.00000 44 A26 -0.04758 0.01655 0.000001000.00000 45 A27 -0.02658 -0.06605 0.000001000.00000 46 A28 0.03142 -0.01833 0.000001000.00000 47 A29 0.10860 -0.07231 0.000001000.00000 48 A30 0.05700 -0.11438 0.000001000.00000 49 A31 -0.04349 0.04056 0.000001000.00000 50 A32 -0.03639 0.04944 0.000001000.00000 51 A33 -0.01156 0.00369 0.000001000.00000 52 A34 -0.13719 0.04697 0.000001000.00000 53 A35 -0.14446 -0.00584 0.000001000.00000 54 A36 -0.03705 -0.00262 0.000001000.00000 55 D1 0.06974 -0.05454 0.000001000.00000 56 D2 0.09820 -0.04455 0.000001000.00000 57 D3 0.04654 0.06978 0.000001000.00000 58 D4 0.07500 0.07977 0.000001000.00000 59 D5 0.25617 -0.17083 0.000001000.00000 60 D6 0.28463 -0.16083 0.000001000.00000 61 D7 -0.08483 0.03655 0.000001000.00000 62 D8 -0.10275 0.03450 0.000001000.00000 63 D9 -0.09408 0.03787 0.000001000.00000 64 D10 -0.09418 0.02128 0.000001000.00000 65 D11 -0.11210 0.01923 0.000001000.00000 66 D12 -0.10343 0.02260 0.000001000.00000 67 D13 -0.07231 0.01524 0.000001000.00000 68 D14 -0.09023 0.01319 0.000001000.00000 69 D15 -0.08156 0.01656 0.000001000.00000 70 D16 0.00957 0.00497 0.000001000.00000 71 D17 0.03407 0.03273 0.000001000.00000 72 D18 -0.01503 -0.00756 0.000001000.00000 73 D19 0.00946 0.02021 0.000001000.00000 74 D20 -0.03675 0.02549 0.000001000.00000 75 D21 -0.03182 -0.04171 0.000001000.00000 76 D22 -0.25464 0.10721 0.000001000.00000 77 D23 -0.04848 -0.02352 0.000001000.00000 78 D24 -0.06574 0.00197 0.000001000.00000 79 D25 -0.06081 -0.06523 0.000001000.00000 80 D26 -0.28363 0.08369 0.000001000.00000 81 D27 -0.07748 -0.04704 0.000001000.00000 82 D28 -0.01176 0.01499 0.000001000.00000 83 D29 0.03040 0.05356 0.000001000.00000 84 D30 0.02304 -0.00662 0.000001000.00000 85 D31 0.00725 0.02780 0.000001000.00000 86 D32 0.04940 0.06637 0.000001000.00000 87 D33 0.04204 0.00619 0.000001000.00000 88 D34 -0.01785 0.02029 0.000001000.00000 89 D35 0.02430 0.05886 0.000001000.00000 90 D36 0.01694 -0.00131 0.000001000.00000 91 D37 0.15658 -0.12316 0.000001000.00000 92 D38 -0.06237 0.01834 0.000001000.00000 93 D39 -0.03677 -0.02381 0.000001000.00000 94 D40 -0.00617 0.08163 0.000001000.00000 95 D41 0.04153 0.06597 0.000001000.00000 96 D42 0.05364 0.04567 0.000001000.00000 97 D43 0.05801 -0.00415 0.000001000.00000 98 D44 0.19419 -0.08619 0.000001000.00000 99 D45 -0.01607 0.12696 0.000001000.00000 100 D46 -0.12264 -0.08315 0.000001000.00000 101 D47 0.01355 -0.16519 0.000001000.00000 102 D48 -0.19671 0.04797 0.000001000.00000 103 D49 0.09064 0.01476 0.000001000.00000 104 D50 0.22682 -0.06728 0.000001000.00000 105 D51 0.01656 0.14587 0.000001000.00000 106 D52 0.07390 0.04102 0.000001000.00000 107 D53 -0.13647 -0.03257 0.000001000.00000 108 D54 -0.01343 -0.03493 0.000001000.00000 109 D55 0.18314 0.03692 0.000001000.00000 110 D56 0.07456 -0.01780 0.000001000.00000 RFO step: Lambda0=6.880932139D-04 Lambda=-1.17536252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02119093 RMS(Int)= 0.00041733 Iteration 2 RMS(Cart)= 0.00038619 RMS(Int)= 0.00020894 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62085 -0.00235 0.00000 -0.02287 -0.02309 2.59776 R2 3.91237 0.00068 0.00000 0.09945 0.09947 4.01184 R3 2.07907 -0.00071 0.00000 -0.00469 -0.00469 2.07438 R4 2.08363 -0.00063 0.00000 -0.00499 -0.00499 2.07864 R5 2.65712 -0.01096 0.00000 -0.01078 -0.01088 2.64624 R6 2.08168 -0.00070 0.00000 -0.00165 -0.00165 2.08003 R7 2.61818 -0.00627 0.00000 -0.01010 -0.00997 2.60820 R8 2.08512 -0.00162 0.00000 -0.00335 -0.00335 2.08177 R9 4.12506 -0.00227 0.00000 0.02994 0.02981 4.15487 R10 2.07609 -0.00070 0.00000 0.00082 0.00082 2.07691 R11 2.07728 0.00002 0.00000 0.00205 0.00210 2.07937 R12 4.67189 -0.00359 0.00000 0.07210 0.07202 4.74391 R13 2.62340 -0.00453 0.00000 -0.01871 -0.01863 2.60477 R14 2.08246 -0.00116 0.00000 -0.00108 -0.00099 2.08147 R15 2.08264 -0.00095 0.00000 -0.00256 -0.00257 2.08007 R16 2.08225 -0.00088 0.00000 -0.00431 -0.00431 2.07794 R17 2.08381 -0.00069 0.00000 -0.00496 -0.00496 2.07885 R18 4.51882 -0.00298 0.00000 0.06582 0.06601 4.58483 A1 1.71716 0.00043 0.00000 -0.01014 -0.01032 1.70684 A2 2.09320 0.00038 0.00000 0.00649 0.00599 2.09920 A3 2.10388 -0.00025 0.00000 0.01071 0.01017 2.11405 A4 1.78486 -0.00079 0.00000 -0.02526 -0.02498 1.75987 A5 1.59096 0.00034 0.00000 -0.02182 -0.02179 1.56917 A6 2.00259 -0.00015 0.00000 0.00742 0.00665 2.00924 A7 2.10299 0.00027 0.00000 0.00059 0.00027 2.10326 A8 2.08772 0.00066 0.00000 0.00715 0.00731 2.09504 A9 2.07507 -0.00079 0.00000 -0.00707 -0.00694 2.06812 A10 2.10897 0.00105 0.00000 0.00152 0.00156 2.11054 A11 2.06651 -0.00077 0.00000 -0.00654 -0.00664 2.05987 A12 2.08865 -0.00007 0.00000 0.00746 0.00741 2.09605 A13 1.75124 -0.00002 0.00000 -0.01647 -0.01659 1.73465 A14 2.10540 -0.00068 0.00000 -0.00689 -0.00696 2.09844 A15 2.10812 0.00034 0.00000 0.00924 0.00946 2.11758 A16 1.66566 -0.00035 0.00000 -0.02761 -0.02752 1.63814 A17 1.68330 0.00154 0.00000 0.00814 0.00818 1.69148 A18 1.56009 0.00012 0.00000 0.01571 0.01566 1.57574 A19 2.02229 -0.00017 0.00000 -0.00427 -0.00440 2.01789 A20 1.33739 0.00152 0.00000 0.02125 0.02120 1.35859 A21 1.98432 0.00028 0.00000 0.01212 0.01191 1.99624 A22 1.87031 0.00115 0.00000 0.01228 0.01206 1.88238 A23 1.59838 -0.00055 0.00000 0.02492 0.02501 1.62339 A24 1.64614 -0.00058 0.00000 -0.00813 -0.00806 1.63808 A25 2.10981 -0.00092 0.00000 -0.00497 -0.00524 2.10457 A26 2.07565 0.00079 0.00000 0.00511 0.00498 2.08063 A27 2.00058 0.00008 0.00000 -0.01462 -0.01470 1.98588 A28 1.94061 -0.00312 0.00000 -0.01867 -0.01893 1.92168 A29 1.64861 0.00074 0.00000 -0.02262 -0.02220 1.62642 A30 1.53010 0.00221 0.00000 -0.01340 -0.01321 1.51689 A31 2.07557 0.00033 0.00000 0.01186 0.01119 2.08677 A32 2.09337 0.00017 0.00000 0.01251 0.01207 2.10544 A33 2.01353 -0.00036 0.00000 0.00115 0.00056 2.01409 A34 1.45935 -0.00045 0.00000 -0.02498 -0.02495 1.43439 A35 1.08140 0.00044 0.00000 -0.01664 -0.01675 1.06465 A36 1.37784 0.00056 0.00000 -0.00070 -0.00093 1.37690 D1 -1.05618 -0.00121 0.00000 -0.02196 -0.02164 -1.07782 D2 1.88388 -0.00051 0.00000 -0.01894 -0.01875 1.86513 D3 -2.96609 -0.00067 0.00000 0.01295 0.01323 -2.95286 D4 -0.02603 0.00002 0.00000 0.01597 0.01612 -0.00991 D5 0.62549 -0.00059 0.00000 -0.05162 -0.05168 0.57381 D6 -2.71764 0.00011 0.00000 -0.04860 -0.04879 -2.76642 D7 1.10901 -0.00107 0.00000 -0.02439 -0.02442 1.08460 D8 -1.04472 -0.00073 0.00000 -0.01958 -0.01976 -1.06448 D9 -3.05657 -0.00052 0.00000 -0.02003 -0.02011 -3.07668 D10 -3.02318 -0.00075 0.00000 -0.02909 -0.02908 -3.05226 D11 1.10628 -0.00042 0.00000 -0.02429 -0.02442 1.08185 D12 -0.90558 -0.00021 0.00000 -0.02473 -0.02477 -0.93034 D13 -1.00485 -0.00092 0.00000 -0.03012 -0.02999 -1.03484 D14 3.12461 -0.00059 0.00000 -0.02531 -0.02534 3.09927 D15 1.11276 -0.00038 0.00000 -0.02576 -0.02568 1.08707 D16 -0.06132 -0.00002 0.00000 0.01730 0.01734 -0.04398 D17 2.87109 0.00114 0.00000 0.03139 0.03122 2.90231 D18 -3.00282 -0.00088 0.00000 0.01268 0.01288 -2.98995 D19 -0.07042 0.00028 0.00000 0.02677 0.02676 -0.04366 D20 1.03742 0.00044 0.00000 0.01933 0.01909 1.05651 D21 2.85125 0.00206 0.00000 0.01607 0.01594 2.86719 D22 -0.62954 0.00023 0.00000 0.00858 0.00855 -0.62099 D23 1.49580 0.00048 0.00000 0.00730 0.00709 1.50288 D24 -1.89236 -0.00066 0.00000 0.00673 0.00660 -1.88576 D25 -0.07853 0.00096 0.00000 0.00348 0.00345 -0.07508 D26 2.72386 -0.00086 0.00000 -0.00402 -0.00394 2.71992 D27 -1.43398 -0.00061 0.00000 -0.00529 -0.00540 -1.43939 D28 -0.72852 0.00021 0.00000 -0.04073 -0.04108 -0.76960 D29 1.41977 -0.00072 0.00000 -0.03356 -0.03356 1.38622 D30 -2.85906 -0.00073 0.00000 -0.04640 -0.04654 -2.90560 D31 -2.87192 0.00049 0.00000 -0.03172 -0.03196 -2.90388 D32 -0.72362 -0.00044 0.00000 -0.02455 -0.02443 -0.74806 D33 1.28073 -0.00046 0.00000 -0.03739 -0.03742 1.24331 D34 1.38721 0.00058 0.00000 -0.02967 -0.02998 1.35723 D35 -2.74768 -0.00035 0.00000 -0.02249 -0.02245 -2.77014 D36 -0.74333 -0.00037 0.00000 -0.03533 -0.03544 -0.77877 D37 2.09305 0.00032 0.00000 -0.00012 -0.00033 2.09272 D38 -1.37237 -0.00153 0.00000 -0.00792 -0.00803 -1.38040 D39 0.13045 0.00032 0.00000 0.02102 0.02076 0.15121 D40 -1.78588 -0.00064 0.00000 -0.02165 -0.02190 -1.80778 D41 2.39892 0.00003 0.00000 -0.02002 -0.01987 2.37905 D42 0.43246 -0.00033 0.00000 -0.02245 -0.02259 0.40987 D43 -0.22431 0.00058 0.00000 0.04463 0.04443 -0.17989 D44 1.66108 -0.00048 0.00000 0.00934 0.00912 1.67020 D45 -1.96890 -0.00025 0.00000 0.06746 0.06758 -1.90133 D46 -2.01521 0.00089 0.00000 0.00737 0.00720 -2.00801 D47 -0.12981 -0.00016 0.00000 -0.02793 -0.02810 -0.15792 D48 2.52339 0.00007 0.00000 0.03019 0.03035 2.55374 D49 1.61019 0.00099 0.00000 0.04505 0.04479 1.65497 D50 -2.78760 -0.00007 0.00000 0.00975 0.00948 -2.77812 D51 -0.13440 0.00016 0.00000 0.06787 0.06794 -0.06647 D52 1.93953 0.00078 0.00000 0.02961 0.02940 1.96893 D53 -1.66642 0.00089 0.00000 -0.00153 -0.00130 -1.66772 D54 -1.63784 -0.00092 0.00000 -0.00260 -0.00263 -1.64047 D55 1.95839 -0.00055 0.00000 0.03063 0.03042 1.98881 D56 -0.68355 -0.00040 0.00000 -0.02838 -0.02836 -0.71191 Item Value Threshold Converged? Maximum Force 0.010962 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.071363 0.001800 NO RMS Displacement 0.021282 0.001200 NO Predicted change in Energy=-2.630945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322897 0.351858 1.961958 2 6 0 -1.040754 0.182249 1.999665 3 6 0 -1.896510 1.289512 1.948977 4 6 0 -1.392952 2.574053 1.912365 5 6 0 -0.240730 2.454459 0.043620 6 6 0 0.447238 1.260044 0.047079 7 1 0 0.984531 -0.513031 1.823460 8 1 0 0.798466 1.236524 2.410434 9 1 0 -1.474473 -0.822471 1.881473 10 1 0 -2.964989 1.109182 1.750465 11 1 0 -2.038178 3.413146 1.616513 12 1 0 -0.480662 2.846865 2.463806 13 1 0 0.018473 0.385524 -0.463300 14 1 0 1.539659 1.242767 0.175533 15 1 0 -1.136058 2.583670 -0.584809 16 1 0 0.306652 3.390227 0.234170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374675 0.000000 3 C 2.409384 1.400327 0.000000 4 C 2.807980 2.419171 1.380202 0.000000 5 C 2.901487 3.103077 2.780125 2.198664 0.000000 6 C 2.122976 2.681111 3.018483 2.931247 1.378383 7 H 1.097712 2.148543 3.400780 3.897488 3.670843 8 H 1.099969 2.159388 2.734712 2.615219 2.857465 9 H 2.148503 1.100702 2.154795 3.397643 3.954504 10 H 3.380601 2.150346 1.101623 2.154845 3.484921 11 H 3.881429 3.402992 2.154165 1.099055 2.573693 12 H 2.668824 2.762120 2.166800 1.100358 2.463504 13 H 2.444521 2.688769 3.209896 3.524991 2.145844 14 H 2.337850 3.333269 3.867110 3.659114 2.157634 15 H 3.687216 3.529223 2.945030 2.510371 1.101468 16 H 3.495312 3.901743 3.493922 2.524110 1.100726 6 7 8 9 10 6 C 0.000000 7 H 2.566712 0.000000 8 H 2.389428 1.854751 0.000000 9 H 3.375626 2.479076 3.112156 0.000000 10 H 3.816750 4.270317 3.823006 2.443376 0.000000 11 H 3.643661 4.959280 3.662588 4.281170 2.487000 12 H 3.036375 3.720985 2.057235 3.845881 3.114527 13 H 1.099596 2.640064 3.096924 3.030858 3.784902 14 H 1.100082 2.471166 2.354611 4.032423 4.773898 15 H 2.158262 4.459396 3.811650 4.218871 3.312492 16 H 2.142999 4.268581 3.101040 4.861362 4.266843 11 12 13 14 15 11 H 0.000000 12 H 1.861300 0.000000 13 H 4.209743 3.856849 0.000000 14 H 4.425820 3.448336 1.859295 0.000000 15 H 2.519458 3.129357 2.485871 3.087977 0.000000 16 H 2.722063 2.426187 3.098024 2.476960 1.844633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448138 1.363148 0.553680 2 6 0 1.283824 0.658277 -0.279697 3 6 0 1.226637 -0.740085 -0.326934 4 6 0 0.370122 -1.443153 0.495888 5 6 0 -1.546836 -0.609646 -0.185773 6 6 0 -1.395410 0.755128 -0.305778 7 1 0 0.367990 2.454199 0.463370 8 1 0 0.130620 0.950194 1.522485 9 1 0 1.869303 1.186141 -1.047890 10 1 0 1.737537 -1.251175 -1.158404 11 1 0 0.139294 -2.496548 0.283759 12 1 0 0.157761 -1.106862 1.521850 13 1 0 -1.152181 1.189873 -1.286058 14 1 0 -1.883789 1.437952 0.405150 15 1 0 -1.574042 -1.251312 -1.080623 16 1 0 -2.111355 -1.014481 0.668056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877439 3.7754832 2.4460487 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9625249271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001178 -0.005731 -0.005496 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113606309887 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728375 -0.005434312 0.006738951 2 6 0.001199541 -0.002564619 0.000160907 3 6 -0.000625556 0.010369539 -0.001959976 4 6 -0.005842953 -0.003289659 -0.002506975 5 6 0.007965642 -0.002671324 -0.006505147 6 6 -0.000925219 0.006894658 -0.007737277 7 1 0.000701840 -0.000712599 0.000381938 8 1 0.001377557 0.000288283 -0.001010208 9 1 -0.000395369 -0.000588939 0.000076809 10 1 -0.000200205 0.000582576 0.000154390 11 1 -0.000237382 0.000022019 0.002943292 12 1 0.000654950 0.000214403 -0.004264850 13 1 0.000469059 -0.000888871 0.000788996 14 1 0.000142911 0.000210339 0.000959579 15 1 -0.002605525 -0.002313412 0.007094113 16 1 -0.002407666 -0.000118081 0.004685459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369539 RMS 0.003514790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006489844 RMS 0.001405118 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03399 -0.00101 0.01805 0.02237 0.02306 Eigenvalues --- 0.02590 0.03154 0.04017 0.04905 0.05098 Eigenvalues --- 0.05627 0.05864 0.06396 0.06517 0.06918 Eigenvalues --- 0.07273 0.07615 0.08495 0.08837 0.09014 Eigenvalues --- 0.10363 0.11115 0.11874 0.15631 0.15866 Eigenvalues --- 0.18115 0.19633 0.28177 0.30692 0.31932 Eigenvalues --- 0.32604 0.32667 0.32718 0.33132 0.33289 Eigenvalues --- 0.33497 0.33546 0.34040 0.38221 0.41629 Eigenvalues --- 0.47158 0.523051000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D5 1 0.45495 0.42106 0.40835 0.33077 -0.18806 D6 D51 D45 D47 A30 1 -0.18077 0.17179 0.16996 -0.13769 -0.11404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04505 -0.07742 0.00307 -0.03399 2 R2 -0.11035 0.42106 -0.00345 -0.00101 3 R3 0.01028 -0.00263 0.00088 0.01805 4 R4 0.01124 -0.01185 -0.00018 0.02237 5 R5 -0.04517 0.11305 -0.00020 0.02306 6 R6 -0.00202 0.00603 0.00079 0.02590 7 R7 0.05604 -0.03867 0.00122 0.03154 8 R8 -0.00220 0.00853 -0.00034 0.04017 9 R9 -0.14120 0.40835 -0.00120 0.04905 10 R10 0.01000 0.00652 0.00089 0.05098 11 R11 0.01721 -0.00271 -0.00023 0.05627 12 R12 0.17417 0.45495 0.00066 0.05864 13 R13 0.07806 -0.07529 -0.00036 0.06396 14 R14 0.01535 -0.00028 -0.00079 0.06517 15 R15 -0.00005 0.00932 -0.00018 0.06918 16 R16 0.01272 -0.00696 -0.00057 0.07273 17 R17 0.01227 -0.00871 -0.00025 0.07615 18 R18 0.26252 0.33077 0.00024 0.08495 19 A1 0.07638 -0.04866 -0.00029 0.08837 20 A2 -0.02768 0.02889 0.00071 0.09014 21 A3 -0.03941 0.03769 -0.00072 0.10363 22 A4 -0.01144 -0.08777 0.00407 0.11115 23 A5 0.12764 -0.09426 -0.00133 0.11874 24 A6 -0.00419 0.01831 -0.00010 0.15631 25 A7 -0.00887 0.02234 0.00016 0.15866 26 A8 -0.01036 0.00332 0.00116 0.18115 27 A9 0.02356 -0.02396 0.00199 0.19633 28 A10 0.00268 0.02294 0.00092 0.28177 29 A11 0.01909 -0.02378 0.00399 0.30692 30 A12 -0.01746 0.00507 0.00568 0.31932 31 A13 0.07856 -0.07185 -0.00117 0.32604 32 A14 -0.02856 0.00549 -0.00127 0.32667 33 A15 -0.04451 0.02208 0.00282 0.32718 34 A16 0.08966 -0.05070 -0.00046 0.33132 35 A17 -0.03070 -0.00344 -0.00310 0.33289 36 A18 0.14998 -0.02803 0.00083 0.33497 37 A19 0.00720 0.00786 0.00099 0.33546 38 A20 -0.03184 0.02551 0.00339 0.34040 39 A21 0.12608 -0.07443 -0.00377 0.38221 40 A22 -0.02560 0.01174 0.00588 0.41629 41 A23 0.16131 0.04835 0.00522 0.47158 42 A24 0.05900 -0.01372 -0.00226 0.52305 43 A25 -0.01689 0.00993 0.000001000.00000 44 A26 -0.04986 0.02286 0.000001000.00000 45 A27 -0.02673 -0.05993 0.000001000.00000 46 A28 0.03321 -0.01952 0.000001000.00000 47 A29 0.10963 -0.08546 0.000001000.00000 48 A30 0.05704 -0.11404 0.000001000.00000 49 A31 -0.03965 0.03726 0.000001000.00000 50 A32 -0.03461 0.05135 0.000001000.00000 51 A33 -0.00721 -0.00052 0.000001000.00000 52 A34 -0.13258 0.02524 0.000001000.00000 53 A35 -0.14286 -0.00029 0.000001000.00000 54 A36 -0.03789 0.00618 0.000001000.00000 55 D1 0.07215 -0.05356 0.000001000.00000 56 D2 0.10019 -0.04628 0.000001000.00000 57 D3 0.04494 0.07446 0.000001000.00000 58 D4 0.07298 0.08174 0.000001000.00000 59 D5 0.26293 -0.18806 0.000001000.00000 60 D6 0.29097 -0.18077 0.000001000.00000 61 D7 -0.08246 -0.00911 0.000001000.00000 62 D8 -0.10058 -0.00396 0.000001000.00000 63 D9 -0.09175 -0.00218 0.000001000.00000 64 D10 -0.09082 -0.01919 0.000001000.00000 65 D11 -0.10895 -0.01404 0.000001000.00000 66 D12 -0.10012 -0.01225 0.000001000.00000 67 D13 -0.06915 -0.02828 0.000001000.00000 68 D14 -0.08727 -0.02313 0.000001000.00000 69 D15 -0.07844 -0.02135 0.000001000.00000 70 D16 0.00741 0.01753 0.000001000.00000 71 D17 0.03038 0.04235 0.000001000.00000 72 D18 -0.01647 0.00740 0.000001000.00000 73 D19 0.00650 0.03223 0.000001000.00000 74 D20 -0.03828 0.03387 0.000001000.00000 75 D21 -0.03371 -0.01455 0.000001000.00000 76 D22 -0.25644 0.10747 0.000001000.00000 77 D23 -0.05046 -0.01435 0.000001000.00000 78 D24 -0.06583 0.01167 0.000001000.00000 79 D25 -0.06126 -0.03675 0.000001000.00000 80 D26 -0.28398 0.08527 0.000001000.00000 81 D27 -0.07800 -0.03655 0.000001000.00000 82 D28 -0.00853 -0.02775 0.000001000.00000 83 D29 0.03398 0.00664 0.000001000.00000 84 D30 0.02798 -0.05015 0.000001000.00000 85 D31 0.01015 -0.01473 0.000001000.00000 86 D32 0.05266 0.01967 0.000001000.00000 87 D33 0.04666 -0.03713 0.000001000.00000 88 D34 -0.01572 -0.01859 0.000001000.00000 89 D35 0.02680 0.01580 0.000001000.00000 90 D36 0.02079 -0.04099 0.000001000.00000 91 D37 0.15839 -0.10896 0.000001000.00000 92 D38 -0.06081 0.00714 0.000001000.00000 93 D39 -0.03735 0.00656 0.000001000.00000 94 D40 -0.00247 0.04016 0.000001000.00000 95 D41 0.04410 0.02510 0.000001000.00000 96 D42 0.05439 0.00303 0.000001000.00000 97 D43 0.05352 0.03825 0.000001000.00000 98 D44 0.19447 -0.06374 0.000001000.00000 99 D45 -0.02360 0.16996 0.000001000.00000 100 D46 -0.12368 -0.03569 0.000001000.00000 101 D47 0.01727 -0.13769 0.000001000.00000 102 D48 -0.20080 0.09601 0.000001000.00000 103 D49 0.08569 0.04008 0.000001000.00000 104 D50 0.22664 -0.06191 0.000001000.00000 105 D51 0.00857 0.17179 0.000001000.00000 106 D52 0.07108 0.04920 0.000001000.00000 107 D53 -0.13441 -0.00086 0.000001000.00000 108 D54 -0.01342 -0.02361 0.000001000.00000 109 D55 0.17897 0.02924 0.000001000.00000 110 D56 0.07886 -0.05527 0.000001000.00000 RFO step: Lambda0=2.747756264D-04 Lambda=-4.36350420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.07528019 RMS(Int)= 0.00472848 Iteration 2 RMS(Cart)= 0.00418477 RMS(Int)= 0.00188099 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00188097 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59776 0.00236 0.00000 0.03584 0.03638 2.63414 R2 4.01184 0.00649 0.00000 0.05034 0.05197 4.06381 R3 2.07438 0.00094 0.00000 0.00656 0.00656 2.08094 R4 2.07864 0.00042 0.00000 0.00493 0.00493 2.08357 R5 2.64624 0.00613 0.00000 0.00325 0.00299 2.64923 R6 2.08003 0.00069 0.00000 0.00413 0.00413 2.08415 R7 2.60820 -0.00647 0.00000 -0.04291 -0.04372 2.56449 R8 2.08177 0.00007 0.00000 -0.00425 -0.00425 2.07751 R9 4.15487 0.00152 0.00000 -0.11345 -0.11805 4.03682 R10 2.07691 -0.00064 0.00000 -0.00639 -0.00639 2.07053 R11 2.07937 -0.00055 0.00000 -0.00430 -0.00443 2.07494 R12 4.74391 -0.00264 0.00000 -0.13947 -0.13895 4.60496 R13 2.60477 -0.00202 0.00000 0.00264 0.00289 2.60766 R14 2.08147 -0.00019 0.00000 0.00031 0.00268 2.08415 R15 2.08007 0.00007 0.00000 -0.00166 -0.00295 2.07712 R16 2.07794 0.00016 0.00000 0.00105 0.00105 2.07899 R17 2.07885 0.00025 0.00000 -0.00007 -0.00007 2.07879 R18 4.58483 -0.00234 0.00000 -0.06162 -0.05980 4.52503 A1 1.70684 -0.00190 0.00000 -0.01192 -0.01330 1.69354 A2 2.09920 0.00099 0.00000 0.01157 0.01108 2.11028 A3 2.11405 -0.00008 0.00000 -0.00260 -0.00195 2.11211 A4 1.75987 0.00148 0.00000 0.01062 0.01252 1.77239 A5 1.56917 -0.00055 0.00000 -0.00358 -0.00443 1.56474 A6 2.00924 -0.00055 0.00000 -0.00736 -0.00738 2.00186 A7 2.10326 0.00011 0.00000 0.00677 0.00694 2.11021 A8 2.09504 0.00015 0.00000 -0.00215 -0.00245 2.09259 A9 2.06812 -0.00023 0.00000 -0.00826 -0.00867 2.05945 A10 2.11054 0.00127 0.00000 -0.00866 -0.00991 2.10063 A11 2.05987 0.00008 0.00000 0.01552 0.01540 2.07527 A12 2.09605 -0.00129 0.00000 -0.01140 -0.01071 2.08534 A13 1.73465 -0.00008 0.00000 -0.00629 -0.00733 1.72732 A14 2.09844 -0.00040 0.00000 -0.01017 -0.01018 2.08826 A15 2.11758 0.00046 0.00000 -0.00284 -0.00175 2.11583 A16 1.63814 -0.00043 0.00000 -0.07915 -0.08098 1.55716 A17 1.69148 0.00135 0.00000 0.04538 0.04472 1.73620 A18 1.57574 -0.00099 0.00000 0.04602 0.04588 1.62162 A19 2.01789 -0.00014 0.00000 -0.01479 -0.01884 1.99905 A20 1.35859 0.00127 0.00000 0.08219 0.08564 1.44422 A21 1.99624 -0.00064 0.00000 0.08673 0.08292 2.07915 A22 1.88238 0.00158 0.00000 0.02145 0.01775 1.90013 A23 1.62339 -0.00215 0.00000 -0.02068 -0.01894 1.60444 A24 1.63808 -0.00103 0.00000 -0.06871 -0.06839 1.56969 A25 2.10457 -0.00022 0.00000 -0.00920 -0.00756 2.09701 A26 2.08063 0.00055 0.00000 0.01028 0.01008 2.09071 A27 1.98588 0.00039 0.00000 0.03248 0.02967 2.01555 A28 1.92168 0.00003 0.00000 0.00187 -0.00333 1.91835 A29 1.62642 -0.00049 0.00000 -0.02312 -0.02114 1.60528 A30 1.51689 -0.00041 0.00000 0.02232 0.02445 1.54134 A31 2.08677 -0.00007 0.00000 -0.00369 -0.00267 2.08410 A32 2.10544 0.00059 0.00000 0.00284 0.00233 2.10778 A33 2.01409 -0.00018 0.00000 0.00067 0.00062 2.01472 A34 1.43439 0.00092 0.00000 -0.08600 -0.08859 1.34580 A35 1.06465 0.00187 0.00000 0.00574 0.00312 1.06777 A36 1.37690 0.00068 0.00000 0.01879 0.01538 1.39228 D1 -1.07782 0.00094 0.00000 0.00358 0.00659 -1.07123 D2 1.86513 0.00111 0.00000 -0.01870 -0.01759 1.84754 D3 -2.95286 0.00007 0.00000 -0.00516 -0.00331 -2.95617 D4 -0.00991 0.00024 0.00000 -0.02745 -0.02749 -0.03740 D5 0.57381 -0.00090 0.00000 -0.00850 -0.00715 0.56666 D6 -2.76642 -0.00073 0.00000 -0.03078 -0.03132 -2.79775 D7 1.08460 -0.00140 0.00000 -0.14074 -0.13951 0.94509 D8 -1.06448 -0.00110 0.00000 -0.12628 -0.12584 -1.19032 D9 -3.07668 -0.00093 0.00000 -0.12853 -0.12773 3.07878 D10 -3.05226 -0.00053 0.00000 -0.12923 -0.12849 3.10244 D11 1.08185 -0.00023 0.00000 -0.11477 -0.11482 0.96703 D12 -0.93034 -0.00005 0.00000 -0.11702 -0.11671 -1.04705 D13 -1.03484 -0.00108 0.00000 -0.13656 -0.13588 -1.17072 D14 3.09927 -0.00078 0.00000 -0.12210 -0.12222 2.97705 D15 1.08707 -0.00060 0.00000 -0.12435 -0.12410 0.96297 D16 -0.04398 0.00028 0.00000 0.04196 0.04138 -0.00260 D17 2.90231 0.00048 0.00000 0.01454 0.01204 2.91435 D18 -2.98995 0.00007 0.00000 0.06326 0.06446 -2.92549 D19 -0.04366 0.00027 0.00000 0.03584 0.03512 -0.00854 D20 1.05651 -0.00026 0.00000 0.02942 0.02844 1.08496 D21 2.86719 0.00118 0.00000 0.07661 0.07406 2.94125 D22 -0.62099 0.00087 0.00000 -0.02088 -0.02132 -0.64231 D23 1.50288 -0.00006 0.00000 0.02684 0.02120 1.52408 D24 -1.88576 -0.00062 0.00000 0.05441 0.05505 -1.83070 D25 -0.07508 0.00082 0.00000 0.10161 0.10067 0.02559 D26 2.71992 0.00050 0.00000 0.00411 0.00529 2.72521 D27 -1.43939 -0.00042 0.00000 0.05184 0.04781 -1.39158 D28 -0.76960 0.00002 0.00000 -0.15151 -0.15262 -0.92222 D29 1.38622 -0.00069 0.00000 -0.16428 -0.16413 1.22209 D30 -2.90560 -0.00059 0.00000 -0.13965 -0.13972 -3.04532 D31 -2.90388 0.00009 0.00000 -0.15169 -0.15256 -3.05643 D32 -0.74806 -0.00062 0.00000 -0.16446 -0.16406 -0.91212 D33 1.24331 -0.00052 0.00000 -0.13983 -0.13965 1.10366 D34 1.35723 0.00028 0.00000 -0.14599 -0.14584 1.21139 D35 -2.77014 -0.00042 0.00000 -0.15876 -0.15734 -2.92748 D36 -0.77877 -0.00033 0.00000 -0.13413 -0.13294 -0.91171 D37 2.09272 -0.00038 0.00000 0.07675 0.07456 2.16728 D38 -1.38040 -0.00073 0.00000 -0.01577 -0.01486 -1.39525 D39 0.15121 0.00042 0.00000 0.11578 0.12000 0.27121 D40 -1.80778 -0.00059 0.00000 -0.14479 -0.14369 -1.95148 D41 2.37905 -0.00022 0.00000 -0.14712 -0.14225 2.23679 D42 0.40987 -0.00059 0.00000 -0.16010 -0.16449 0.24538 D43 -0.17989 -0.00052 0.00000 0.15038 0.15107 -0.02882 D44 1.67020 -0.00115 0.00000 0.12027 0.12064 1.79084 D45 -1.90133 -0.00029 0.00000 0.11995 0.12153 -1.77979 D46 -2.00801 0.00120 0.00000 0.16600 0.16641 -1.84160 D47 -0.15792 0.00056 0.00000 0.13589 0.13598 -0.02194 D48 2.55374 0.00142 0.00000 0.13557 0.13687 2.69061 D49 1.65497 -0.00048 0.00000 0.08418 0.08255 1.73753 D50 -2.77812 -0.00111 0.00000 0.05407 0.05212 -2.72600 D51 -0.06647 -0.00026 0.00000 0.05375 0.05301 -0.01345 D52 1.96893 0.00041 0.00000 0.00925 0.00659 1.97552 D53 -1.66772 0.00206 0.00000 0.08153 0.08210 -1.58561 D54 -1.64047 -0.00124 0.00000 0.06424 0.06523 -1.57525 D55 1.98881 -0.00263 0.00000 -0.00084 -0.00454 1.98427 D56 -0.71191 -0.00088 0.00000 -0.11612 -0.11261 -0.82452 Item Value Threshold Converged? Maximum Force 0.006490 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.329809 0.001800 NO RMS Displacement 0.075084 0.001200 NO Predicted change in Energy=-3.471360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321956 0.318385 1.972315 2 6 0 -1.066884 0.199702 1.980602 3 6 0 -1.886934 1.335970 1.938590 4 6 0 -1.338358 2.576344 1.891961 5 6 0 -0.303521 2.413023 0.030303 6 6 0 0.492111 1.285951 0.059359 7 1 0 0.964320 -0.564738 1.830641 8 1 0 0.821327 1.180214 2.445137 9 1 0 -1.535603 -0.783705 1.808634 10 1 0 -2.958856 1.210232 1.729320 11 1 0 -1.972896 3.441647 1.670340 12 1 0 -0.420300 2.813942 2.445447 13 1 0 0.164347 0.379474 -0.470928 14 1 0 1.575440 1.366212 0.232737 15 1 0 -1.249007 2.409143 -0.537495 16 1 0 0.145469 3.402785 0.194446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393926 0.000000 3 C 2.432244 1.401910 0.000000 4 C 2.803833 2.393738 1.357069 0.000000 5 C 2.924062 3.047159 2.703479 2.136196 0.000000 6 C 2.150474 2.702144 3.032139 2.893815 1.379915 7 H 1.101185 2.175464 3.428409 3.895187 3.703470 8 H 1.102579 2.177737 2.759624 2.630479 2.935391 9 H 2.166084 1.102887 2.152521 3.366865 3.859994 10 H 3.408543 2.159600 1.099373 2.125730 3.374043 11 H 3.887454 3.380433 2.124434 1.095675 2.556287 12 H 2.646243 2.732838 2.142969 1.098012 2.450978 13 H 2.449083 2.749226 3.305815 3.559158 2.146032 14 H 2.386482 3.376041 3.859907 3.564781 2.160391 15 H 3.624685 3.354939 2.773021 2.436842 1.102885 16 H 3.564476 3.862628 3.382960 2.401313 1.099165 6 7 8 9 10 6 C 0.000000 7 H 2.604894 0.000000 8 H 2.410706 1.855508 0.000000 9 H 3.384533 2.509591 3.133246 0.000000 10 H 3.834537 4.307214 3.847476 2.451066 0.000000 11 H 3.649458 4.970317 3.677237 4.250171 2.440247 12 H 2.976688 3.702787 2.052000 3.820013 3.086906 13 H 1.100152 2.613180 3.094550 3.072331 3.909686 14 H 1.100047 2.579793 2.344781 4.096850 4.777439 15 H 2.156221 4.398960 3.833099 3.972498 3.082113 16 H 2.149278 4.369083 3.234535 4.791483 4.098775 11 12 13 14 15 11 H 0.000000 12 H 1.845362 0.000000 13 H 4.304618 3.843655 0.000000 14 H 4.354862 3.312852 1.860102 0.000000 15 H 2.542561 3.122269 2.474178 3.107808 0.000000 16 H 2.582100 2.394543 3.095721 2.488758 1.862157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437934 1.408756 0.527339 2 6 0 1.261072 0.662349 -0.314297 3 6 0 1.219223 -0.738907 -0.305092 4 6 0 0.374053 -1.394347 0.530205 5 6 0 -1.482164 -0.661685 -0.232026 6 6 0 -1.439968 0.717300 -0.260008 7 1 0 0.341231 2.498626 0.403077 8 1 0 0.151765 1.031412 1.523030 9 1 0 1.798287 1.158860 -1.139668 10 1 0 1.712063 -1.290596 -1.118338 11 1 0 0.210189 -2.469963 0.400963 12 1 0 0.170256 -1.020415 1.542267 13 1 0 -1.272167 1.233344 -1.217022 14 1 0 -1.946537 1.311625 0.514762 15 1 0 -1.369249 -1.238388 -1.165310 16 1 0 -2.016739 -1.175300 0.579512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3681868 3.8426151 2.4749284 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2300240233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.007352 -0.001848 -0.012123 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113290909280 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019715491 -0.004177673 0.003758484 2 6 0.019798938 -0.004781678 -0.001654998 3 6 -0.005744569 -0.021265266 -0.002425593 4 6 0.001878610 0.025197642 0.005673777 5 6 0.006099587 -0.003354161 -0.003741246 6 6 -0.001320564 0.004820217 -0.005205495 7 1 -0.002851222 0.001544710 -0.000076166 8 1 -0.000623525 -0.001542184 -0.001902572 9 1 0.001462681 0.000514329 0.001804963 10 1 -0.002362597 -0.002404156 0.000807977 11 1 -0.001174666 0.004003002 -0.000528693 12 1 0.004165550 0.001351627 -0.003289718 13 1 0.000570715 -0.000784089 0.002011340 14 1 -0.000646903 0.000200212 0.000621008 15 1 0.001282293 -0.000093289 0.003189051 16 1 -0.000818837 0.000770757 0.000957882 ------------------------------------------------------------------- Cartesian Forces: Max 0.025197642 RMS 0.006794990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026461869 RMS 0.003546623 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03356 0.00159 0.01809 0.02257 0.02332 Eigenvalues --- 0.02588 0.03179 0.04006 0.04914 0.05144 Eigenvalues --- 0.05744 0.05929 0.06312 0.06458 0.06980 Eigenvalues --- 0.07139 0.07576 0.08478 0.08799 0.09040 Eigenvalues --- 0.10288 0.11093 0.11595 0.15544 0.15810 Eigenvalues --- 0.17775 0.19950 0.27883 0.30487 0.31862 Eigenvalues --- 0.32602 0.32683 0.32717 0.33131 0.33263 Eigenvalues --- 0.33503 0.33544 0.34077 0.38271 0.42754 Eigenvalues --- 0.47163 0.524531000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D5 1 0.43524 0.42855 0.39065 0.32419 -0.18987 D45 D6 D51 D47 D48 1 0.18838 -0.18678 0.17886 -0.12038 0.11558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04188 -0.07458 0.00442 -0.03356 2 R2 -0.11277 0.42855 0.00125 0.00159 3 R3 0.00945 -0.00220 0.00069 0.01809 4 R4 0.01058 -0.01142 0.00039 0.02257 5 R5 -0.04337 0.11295 -0.00029 0.02332 6 R6 -0.00245 0.00635 0.00071 0.02588 7 R7 0.06097 -0.04122 0.00207 0.03179 8 R8 -0.00175 0.00811 0.00009 0.04006 9 R9 -0.12027 0.39065 -0.00045 0.04914 10 R10 0.01054 0.00615 0.00054 0.05144 11 R11 0.01891 -0.00267 0.00010 0.05744 12 R12 0.19805 0.43524 -0.00135 0.05929 13 R13 0.07610 -0.07466 -0.00146 0.06312 14 R14 0.01115 0.00075 -0.00022 0.06458 15 R15 -0.00167 0.00965 -0.00038 0.06980 16 R16 0.01250 -0.00685 0.00043 0.07139 17 R17 0.01218 -0.00885 -0.00138 0.07576 18 R18 0.27018 0.32419 -0.00017 0.08478 19 A1 0.07410 -0.05067 0.00055 0.08799 20 A2 -0.02812 0.03129 0.00123 0.09040 21 A3 -0.03717 0.03516 0.00001 0.10288 22 A4 -0.01253 -0.08627 0.00225 0.11093 23 A5 0.12837 -0.09442 -0.00452 0.11595 24 A6 -0.00384 0.01746 -0.00326 0.15544 25 A7 -0.00902 0.02101 -0.00054 0.15810 26 A8 -0.00973 0.00351 0.00285 0.17775 27 A9 0.02390 -0.02336 -0.00512 0.19950 28 A10 0.00418 0.02258 -0.00002 0.27883 29 A11 0.01771 -0.02293 0.00226 0.30487 30 A12 -0.01645 0.00441 0.00197 0.31862 31 A13 0.07617 -0.07527 0.00008 0.32602 32 A14 -0.03146 0.00712 0.00319 0.32683 33 A15 -0.05183 0.02503 -0.00151 0.32717 34 A16 0.10004 -0.05841 0.00022 0.33131 35 A17 -0.03382 0.00394 0.00136 0.33263 36 A18 0.14836 -0.02035 -0.00201 0.33503 37 A19 0.00246 0.00806 0.00039 0.33544 38 A20 -0.04472 0.03585 -0.00034 0.34077 39 A21 0.12114 -0.06616 -0.00071 0.38271 40 A22 -0.03024 0.01250 -0.03242 0.42754 41 A23 0.16426 0.04736 0.00581 0.47163 42 A24 0.06303 -0.02338 0.01284 0.52453 43 A25 -0.01320 0.00947 0.000001000.00000 44 A26 -0.04661 0.02459 0.000001000.00000 45 A27 -0.02161 -0.05341 0.000001000.00000 46 A28 0.03083 -0.02354 0.000001000.00000 47 A29 0.11175 -0.08726 0.000001000.00000 48 A30 0.05557 -0.11004 0.000001000.00000 49 A31 -0.03745 0.03559 0.000001000.00000 50 A32 -0.03510 0.05359 0.000001000.00000 51 A33 -0.00793 -0.00041 0.000001000.00000 52 A34 -0.11776 0.00940 0.000001000.00000 53 A35 -0.14236 0.00121 0.000001000.00000 54 A36 -0.03619 0.00889 0.000001000.00000 55 D1 0.07086 -0.05343 0.000001000.00000 56 D2 0.10092 -0.05034 0.000001000.00000 57 D3 0.04551 0.07471 0.000001000.00000 58 D4 0.07557 0.07781 0.000001000.00000 59 D5 0.26128 -0.18987 0.000001000.00000 60 D6 0.29134 -0.18678 0.000001000.00000 61 D7 -0.06839 -0.03066 0.000001000.00000 62 D8 -0.08599 -0.02403 0.000001000.00000 63 D9 -0.07759 -0.02238 0.000001000.00000 64 D10 -0.07748 -0.03860 0.000001000.00000 65 D11 -0.09508 -0.03197 0.000001000.00000 66 D12 -0.08668 -0.03031 0.000001000.00000 67 D13 -0.05392 -0.04947 0.000001000.00000 68 D14 -0.07152 -0.04284 0.000001000.00000 69 D15 -0.06312 -0.04119 0.000001000.00000 70 D16 0.00391 0.02204 0.000001000.00000 71 D17 0.02921 0.04298 0.000001000.00000 72 D18 -0.02151 0.01580 0.000001000.00000 73 D19 0.00379 0.03673 0.000001000.00000 74 D20 -0.03861 0.03565 0.000001000.00000 75 D21 -0.04083 -0.00542 0.000001000.00000 76 D22 -0.25161 0.10168 0.000001000.00000 77 D23 -0.05020 -0.01234 0.000001000.00000 78 D24 -0.06845 0.01807 0.000001000.00000 79 D25 -0.07066 -0.02300 0.000001000.00000 80 D26 -0.28144 0.08410 0.000001000.00000 81 D27 -0.08004 -0.02991 0.000001000.00000 82 D28 0.00652 -0.05367 0.000001000.00000 83 D29 0.05467 -0.01981 0.000001000.00000 84 D30 0.03780 -0.07341 0.000001000.00000 85 D31 0.02696 -0.03996 0.000001000.00000 86 D32 0.07511 -0.00610 0.000001000.00000 87 D33 0.05824 -0.05970 0.000001000.00000 88 D34 -0.00199 -0.04449 0.000001000.00000 89 D35 0.04616 -0.01062 0.000001000.00000 90 D36 0.02929 -0.06423 0.000001000.00000 91 D37 0.15180 -0.10514 0.000001000.00000 92 D38 -0.05615 -0.00364 0.000001000.00000 93 D39 -0.04873 0.01230 0.000001000.00000 94 D40 0.01622 0.01368 0.000001000.00000 95 D41 0.05956 0.00064 0.000001000.00000 96 D42 0.06818 -0.02120 0.000001000.00000 97 D43 0.04000 0.05974 0.000001000.00000 98 D44 0.18211 -0.04758 0.000001000.00000 99 D45 -0.03384 0.18838 0.000001000.00000 100 D46 -0.13947 -0.01306 0.000001000.00000 101 D47 0.00264 -0.12038 0.000001000.00000 102 D48 -0.21331 0.11558 0.000001000.00000 103 D49 0.07703 0.05021 0.000001000.00000 104 D50 0.21913 -0.05710 0.000001000.00000 105 D51 0.00318 0.17886 0.000001000.00000 106 D52 0.06637 0.04820 0.000001000.00000 107 D53 -0.14737 0.00550 0.000001000.00000 108 D54 -0.02208 -0.01528 0.000001000.00000 109 D55 0.18229 0.03104 0.000001000.00000 110 D56 0.09321 -0.07802 0.000001000.00000 RFO step: Lambda0=5.731379725D-04 Lambda=-3.92941519D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02487069 RMS(Int)= 0.00047943 Iteration 2 RMS(Cart)= 0.00041002 RMS(Int)= 0.00019020 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 -0.01897 0.00000 -0.03984 -0.03965 2.59449 R2 4.06381 0.00424 0.00000 -0.05649 -0.05639 4.00742 R3 2.08094 -0.00289 0.00000 -0.00902 -0.00902 2.07192 R4 2.08357 -0.00230 0.00000 -0.00534 -0.00534 2.07824 R5 2.64923 0.00339 0.00000 -0.01519 -0.01516 2.63407 R6 2.08415 -0.00136 0.00000 -0.00563 -0.00563 2.07853 R7 2.56449 0.02646 0.00000 0.07173 0.07157 2.63605 R8 2.07751 0.00242 0.00000 0.00509 0.00509 2.08261 R9 4.03682 0.00143 0.00000 -0.06451 -0.06480 3.97202 R10 2.07053 0.00395 0.00000 0.01107 0.01107 2.08160 R11 2.07494 0.00219 0.00000 0.01017 0.01004 2.08498 R12 4.60496 0.00068 0.00000 -0.09757 -0.09754 4.50742 R13 2.60766 -0.00188 0.00000 0.00601 0.00598 2.61364 R14 2.08415 -0.00227 0.00000 -0.00578 -0.00568 2.07847 R15 2.07712 0.00145 0.00000 -0.00028 -0.00048 2.07664 R16 2.07899 -0.00049 0.00000 -0.00058 -0.00058 2.07840 R17 2.07879 -0.00052 0.00000 -0.00069 -0.00069 2.07810 R18 4.52503 -0.00134 0.00000 -0.07852 -0.07828 4.44675 A1 1.69354 0.00400 0.00000 0.02308 0.02312 1.71666 A2 2.11028 -0.00282 0.00000 -0.01747 -0.01800 2.09228 A3 2.11211 0.00187 0.00000 -0.00125 -0.00161 2.11050 A4 1.77239 -0.00007 0.00000 0.01602 0.01629 1.78868 A5 1.56474 -0.00331 0.00000 0.00744 0.00742 1.57216 A6 2.00186 0.00074 0.00000 0.00191 0.00156 2.00342 A7 2.11021 0.00099 0.00000 -0.00684 -0.00685 2.10336 A8 2.09259 -0.00141 0.00000 -0.00351 -0.00352 2.08907 A9 2.05945 0.00046 0.00000 0.01187 0.01185 2.07130 A10 2.10063 -0.00144 0.00000 0.00610 0.00574 2.10636 A11 2.07527 -0.00154 0.00000 -0.01434 -0.01420 2.06107 A12 2.08534 0.00300 0.00000 0.00952 0.00970 2.09504 A13 1.72732 -0.00268 0.00000 -0.00681 -0.00692 1.72040 A14 2.08826 0.00261 0.00000 0.01378 0.01395 2.10221 A15 2.11583 -0.00087 0.00000 -0.00634 -0.00635 2.10948 A16 1.55716 -0.00142 0.00000 -0.02250 -0.02279 1.53437 A17 1.73620 0.00079 0.00000 0.01550 0.01542 1.75162 A18 1.62162 -0.00064 0.00000 -0.00772 -0.00784 1.61379 A19 1.99905 -0.00069 0.00000 -0.00808 -0.00817 1.99088 A20 1.44422 0.00124 0.00000 0.02531 0.02570 1.46992 A21 2.07915 -0.00129 0.00000 0.00608 0.00578 2.08493 A22 1.90013 -0.00002 0.00000 -0.00130 -0.00151 1.89861 A23 1.60444 0.00027 0.00000 -0.02040 -0.02033 1.58411 A24 1.56969 -0.00114 0.00000 -0.01457 -0.01451 1.55518 A25 2.09701 -0.00141 0.00000 -0.00642 -0.00672 2.09029 A26 2.09071 0.00207 0.00000 0.00911 0.00901 2.09972 A27 2.01555 -0.00030 0.00000 0.01320 0.01288 2.02843 A28 1.91835 0.00157 0.00000 0.01062 0.01036 1.92871 A29 1.60528 -0.00431 0.00000 -0.00571 -0.00564 1.59964 A30 1.54134 0.00174 0.00000 0.02977 0.03013 1.57146 A31 2.08410 0.00218 0.00000 0.00129 0.00124 2.08534 A32 2.10778 -0.00164 0.00000 -0.01356 -0.01401 2.09377 A33 2.01472 -0.00022 0.00000 -0.00212 -0.00229 2.01243 A34 1.34580 0.00026 0.00000 -0.00818 -0.00842 1.33738 A35 1.06777 0.00036 0.00000 0.01071 0.01050 1.07827 A36 1.39228 0.00101 0.00000 0.00196 0.00161 1.39390 D1 -1.07123 0.00175 0.00000 0.01595 0.01598 -1.05525 D2 1.84754 0.00207 0.00000 0.02542 0.02535 1.87290 D3 -2.95617 0.00008 0.00000 -0.01322 -0.01295 -2.96912 D4 -0.03740 0.00040 0.00000 -0.00374 -0.00357 -0.04097 D5 0.56666 0.00059 0.00000 0.03861 0.03861 0.60527 D6 -2.79775 0.00091 0.00000 0.04809 0.04799 -2.74976 D7 0.94509 0.00243 0.00000 -0.02585 -0.02595 0.91913 D8 -1.19032 0.00156 0.00000 -0.02756 -0.02756 -1.21788 D9 3.07878 0.00167 0.00000 -0.02625 -0.02612 3.05266 D10 3.10244 0.00072 0.00000 -0.03225 -0.03226 3.07018 D11 0.96703 -0.00015 0.00000 -0.03396 -0.03387 0.93316 D12 -1.04705 -0.00004 0.00000 -0.03266 -0.03243 -1.07948 D13 -1.17072 0.00073 0.00000 -0.02720 -0.02733 -1.19805 D14 2.97705 -0.00014 0.00000 -0.02891 -0.02893 2.94813 D15 0.96297 -0.00003 0.00000 -0.02760 -0.02749 0.93548 D16 -0.00260 0.00003 0.00000 0.00390 0.00392 0.00132 D17 2.91435 0.00050 0.00000 0.01154 0.01142 2.92577 D18 -2.92549 -0.00005 0.00000 -0.00354 -0.00348 -2.92897 D19 -0.00854 0.00042 0.00000 0.00409 0.00402 -0.00452 D20 1.08496 -0.00103 0.00000 -0.00654 -0.00662 1.07834 D21 2.94125 -0.00094 0.00000 0.01223 0.01212 2.95337 D22 -0.64231 0.00167 0.00000 0.00866 0.00867 -0.63364 D23 1.52408 -0.00129 0.00000 -0.00260 -0.00275 1.52133 D24 -1.83070 -0.00092 0.00000 -0.01117 -0.01120 -1.84191 D25 0.02559 -0.00082 0.00000 0.00760 0.00754 0.03313 D26 2.72521 0.00178 0.00000 0.00404 0.00408 2.72930 D27 -1.39158 -0.00118 0.00000 -0.00723 -0.00733 -1.39891 D28 -0.92222 0.00327 0.00000 -0.01424 -0.01409 -0.93632 D29 1.22209 0.00185 0.00000 -0.03031 -0.03026 1.19183 D30 -3.04532 0.00151 0.00000 -0.01795 -0.01774 -3.06306 D31 -3.05643 0.00109 0.00000 -0.03129 -0.03128 -3.08771 D32 -0.91212 -0.00034 0.00000 -0.04736 -0.04745 -0.95957 D33 1.10366 -0.00068 0.00000 -0.03499 -0.03493 1.06873 D34 1.21139 0.00182 0.00000 -0.02352 -0.02330 1.18809 D35 -2.92748 0.00039 0.00000 -0.03959 -0.03947 -2.96695 D36 -0.91171 0.00005 0.00000 -0.02722 -0.02694 -0.93865 D37 2.16728 -0.00338 0.00000 0.00200 0.00197 2.16926 D38 -1.39525 -0.00011 0.00000 0.00379 0.00398 -1.39128 D39 0.27121 0.00037 0.00000 0.03377 0.03426 0.30547 D40 -1.95148 0.00278 0.00000 -0.02408 -0.02387 -1.97535 D41 2.23679 0.00004 0.00000 -0.03926 -0.03886 2.19794 D42 0.24538 0.00028 0.00000 -0.04464 -0.04466 0.20071 D43 -0.02882 0.00356 0.00000 0.04471 0.04485 0.01603 D44 1.79084 0.00031 0.00000 0.04534 0.04538 1.83622 D45 -1.77979 0.00111 0.00000 0.00661 0.00685 -1.77294 D46 -1.84160 0.00393 0.00000 0.07445 0.07455 -1.76705 D47 -0.02194 0.00068 0.00000 0.07508 0.07508 0.05314 D48 2.69061 0.00147 0.00000 0.03635 0.03655 2.72716 D49 1.73753 0.00309 0.00000 0.02998 0.02995 1.76748 D50 -2.72600 -0.00015 0.00000 0.03061 0.03048 -2.69552 D51 -0.01345 0.00064 0.00000 -0.00812 -0.00804 -0.02150 D52 1.97552 -0.00025 0.00000 -0.01657 -0.01649 1.95903 D53 -1.58561 0.00114 0.00000 0.02535 0.02567 -1.55995 D54 -1.57525 0.00071 0.00000 0.02559 0.02608 -1.54917 D55 1.98427 0.00021 0.00000 -0.01218 -0.01229 1.97198 D56 -0.82452 -0.00043 0.00000 -0.02634 -0.02607 -0.85060 Item Value Threshold Converged? Maximum Force 0.026462 0.000450 NO RMS Force 0.003547 0.000300 NO Maximum Displacement 0.073049 0.001800 NO RMS Displacement 0.024848 0.001200 NO Predicted change in Energy=-1.813764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300272 0.311822 1.952114 2 6 0 -1.067207 0.190839 1.970582 3 6 0 -1.878517 1.323619 1.931698 4 6 0 -1.317477 2.599356 1.871802 5 6 0 -0.311834 2.413434 0.035471 6 6 0 0.497678 1.292997 0.082508 7 1 0 0.925664 -0.578922 1.819515 8 1 0 0.799713 1.155961 2.449556 9 1 0 -1.529169 -0.794892 1.813341 10 1 0 -2.954797 1.184729 1.739645 11 1 0 -1.948923 3.477647 1.663824 12 1 0 -0.384986 2.833576 2.413030 13 1 0 0.197804 0.385348 -0.461464 14 1 0 1.578398 1.403002 0.253516 15 1 0 -1.270493 2.372250 -0.502120 16 1 0 0.116485 3.413815 0.188390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372945 0.000000 3 C 2.402347 1.393889 0.000000 4 C 2.802921 2.423499 1.394940 0.000000 5 C 2.909462 3.042232 2.690329 2.101904 0.000000 6 C 2.120636 2.688576 3.011103 2.864076 1.383077 7 H 1.096414 2.141702 3.390528 3.890484 3.697082 8 H 1.099755 2.155521 2.732985 2.626724 2.940167 9 H 2.142646 1.099909 2.150382 3.401345 3.864724 10 H 3.376771 2.145727 1.102067 2.167822 3.376268 11 H 3.894154 3.416816 2.171762 1.101533 2.542468 12 H 2.653538 2.765004 2.177678 1.103324 2.415504 13 H 2.416871 2.748261 3.304344 3.555564 2.149374 14 H 2.389459 3.378887 3.843547 3.526500 2.154412 15 H 3.568744 3.303655 2.718969 2.385224 1.099877 16 H 3.573074 3.868451 3.374622 2.356580 1.098910 6 7 8 9 10 6 C 0.000000 7 H 2.589294 0.000000 8 H 2.390171 1.850037 0.000000 9 H 3.385731 2.464323 3.103916 0.000000 10 H 3.831110 4.263193 3.821145 2.440644 0.000000 11 H 3.641306 4.974258 3.682744 4.295712 2.504996 12 H 2.929814 3.703405 2.054079 3.851567 3.126671 13 H 1.099844 2.581175 3.070860 3.090331 3.927186 14 H 1.099681 2.608915 2.343069 4.113486 4.775571 15 H 2.152442 4.350002 3.804932 3.931802 3.045094 16 H 2.157403 4.388313 3.267656 4.802277 4.099755 11 12 13 14 15 11 H 0.000000 12 H 1.849874 0.000000 13 H 4.322916 3.820495 0.000000 14 H 4.328408 3.250372 1.858185 0.000000 15 H 2.524576 3.081403 2.470896 3.102677 0.000000 16 H 2.539073 2.353120 3.098473 2.486926 1.866914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649637 1.308237 0.521620 2 6 0 1.355502 0.462938 -0.298259 3 6 0 1.091505 -0.905722 -0.299603 4 6 0 0.105796 -1.441407 0.529418 5 6 0 -1.554767 -0.422501 -0.259479 6 6 0 -1.290813 0.935108 -0.248138 7 1 0 0.747582 2.393644 0.401525 8 1 0 0.318425 0.982677 1.518500 9 1 0 1.986250 0.879599 -1.097227 10 1 0 1.524414 -1.516926 -1.108041 11 1 0 -0.223568 -2.484892 0.402789 12 1 0 -0.065376 -1.035103 1.540824 13 1 0 -1.049987 1.447591 -1.191017 14 1 0 -1.725117 1.572547 0.535667 15 1 0 -1.472779 -0.986849 -1.199967 16 1 0 -2.181002 -0.872208 0.523590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3904953 3.8879602 2.4931958 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4690600702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996753 -0.004202 0.006173 0.080172 Ang= -9.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112520742382 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012241986 0.000707670 -0.000717915 2 6 -0.010675321 -0.000144731 -0.001522533 3 6 0.000713196 0.011803358 -0.002304632 4 6 -0.005488613 -0.007965129 0.000381563 5 6 -0.003498803 0.000358047 0.007716111 6 6 0.003090358 -0.002395328 -0.000307640 7 1 0.001878376 -0.001097249 -0.001182394 8 1 0.001657501 0.000540214 -0.000154212 9 1 -0.001301317 -0.001475243 0.001332136 10 1 0.000173090 0.001602576 0.001589765 11 1 -0.000231733 -0.002472847 0.000700371 12 1 -0.001057609 -0.000887505 -0.002175351 13 1 0.000270888 -0.000568508 0.000704409 14 1 0.000439304 0.000020892 -0.000133046 15 1 0.001048746 0.001170746 -0.001808374 16 1 0.000739950 0.000803036 -0.002118259 ------------------------------------------------------------------- Cartesian Forces: Max 0.012241986 RMS 0.003648951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013987536 RMS 0.002014485 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04612 -0.00354 0.01815 0.02245 0.02328 Eigenvalues --- 0.02599 0.03067 0.03991 0.04971 0.05173 Eigenvalues --- 0.05681 0.05949 0.06240 0.06485 0.07030 Eigenvalues --- 0.07166 0.07622 0.08447 0.08786 0.09041 Eigenvalues --- 0.10402 0.11073 0.11443 0.15652 0.15833 Eigenvalues --- 0.17880 0.20122 0.27748 0.30444 0.31886 Eigenvalues --- 0.32602 0.32704 0.32738 0.33130 0.33243 Eigenvalues --- 0.33525 0.33545 0.34093 0.38287 0.47056 Eigenvalues --- 0.47973 0.526911000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D6 1 0.46424 0.42078 0.39911 0.34779 -0.19522 D5 D47 D45 D51 R1 1 -0.18523 -0.16241 0.14836 0.14328 -0.12017 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04612 -0.12017 -0.00269 -0.04612 2 R2 -0.10457 0.42078 -0.00062 -0.00354 3 R3 0.01033 -0.00966 -0.00008 0.01815 4 R4 0.01108 -0.01513 0.00024 0.02245 5 R5 -0.04102 0.09887 0.00022 0.02328 6 R6 -0.00186 -0.00063 -0.00024 0.02599 7 R7 0.05369 -0.01529 0.00091 0.03067 8 R8 -0.00228 0.00947 -0.00011 0.03991 9 R9 -0.11178 0.39911 0.00007 0.04971 10 R10 0.00933 0.01193 0.00005 0.05173 11 R11 0.01781 0.00049 0.00015 0.05681 12 R12 0.21059 0.46424 -0.00002 0.05949 13 R13 0.07456 -0.09031 -0.00035 0.06240 14 R14 0.01054 -0.00272 0.00006 0.06485 15 R15 -0.00163 0.00966 -0.00181 0.07030 16 R16 0.01252 -0.00677 0.00051 0.07166 17 R17 0.01221 -0.00979 -0.00023 0.07622 18 R18 0.27908 0.34779 0.00006 0.08447 19 A1 0.07225 -0.04878 -0.00081 0.08786 20 A2 -0.02827 0.02822 0.00090 0.09041 21 A3 -0.04226 0.03732 0.00021 0.10402 22 A4 -0.01372 -0.08206 0.00321 0.11073 23 A5 0.12835 -0.08712 -0.00125 0.11443 24 A6 -0.00708 0.02471 0.00133 0.15652 25 A7 -0.00947 0.01474 0.00052 0.15833 26 A8 -0.00898 0.00239 -0.00228 0.17880 27 A9 0.02322 -0.01856 0.00180 0.20122 28 A10 0.00245 0.01845 0.00074 0.27748 29 A11 0.01944 -0.02885 -0.00001 0.30444 30 A12 -0.01686 0.01124 -0.00124 0.31886 31 A13 0.07596 -0.06780 0.00039 0.32602 32 A14 -0.03357 0.00989 -0.00059 0.32704 33 A15 -0.04929 0.02351 0.00102 0.32738 34 A16 0.10273 -0.02885 0.00005 0.33130 35 A17 -0.03503 -0.02306 0.00061 0.33243 36 A18 0.14980 -0.00351 -0.00081 0.33525 37 A19 0.00225 0.00805 0.00089 0.33545 38 A20 -0.04937 -0.00560 -0.00158 0.34093 39 A21 0.12220 -0.06063 -0.00095 0.38287 40 A22 -0.03125 0.00004 -0.00261 0.47056 41 A23 0.16643 0.06082 0.01919 0.47973 42 A24 0.06328 -0.01232 -0.00511 0.52691 43 A25 -0.00918 0.01204 0.000001000.00000 44 A26 -0.04541 0.02258 0.000001000.00000 45 A27 -0.01962 -0.05657 0.000001000.00000 46 A28 0.02881 -0.02157 0.000001000.00000 47 A29 0.11323 -0.07807 0.000001000.00000 48 A30 0.05358 -0.11688 0.000001000.00000 49 A31 -0.03988 0.03610 0.000001000.00000 50 A32 -0.03570 0.05276 0.000001000.00000 51 A33 -0.01099 0.00616 0.000001000.00000 52 A34 -0.11607 0.01229 0.000001000.00000 53 A35 -0.14363 -0.00620 0.000001000.00000 54 A36 -0.03424 0.01773 0.000001000.00000 55 D1 0.06819 -0.05971 0.000001000.00000 56 D2 0.09682 -0.06970 0.000001000.00000 57 D3 0.04711 0.06159 0.000001000.00000 58 D4 0.07575 0.05160 0.000001000.00000 59 D5 0.25592 -0.18523 0.000001000.00000 60 D6 0.28455 -0.19522 0.000001000.00000 61 D7 -0.06626 0.02419 0.000001000.00000 62 D8 -0.08241 0.02632 0.000001000.00000 63 D9 -0.07476 0.02505 0.000001000.00000 64 D10 -0.07492 0.01055 0.000001000.00000 65 D11 -0.09107 0.01268 0.000001000.00000 66 D12 -0.08343 0.01141 0.000001000.00000 67 D13 -0.05212 0.00581 0.000001000.00000 68 D14 -0.06827 0.00794 0.000001000.00000 69 D15 -0.06063 0.00667 0.000001000.00000 70 D16 0.00338 0.01326 0.000001000.00000 71 D17 0.02734 0.01889 0.000001000.00000 72 D18 -0.02113 0.02068 0.000001000.00000 73 D19 0.00283 0.02630 0.000001000.00000 74 D20 -0.03815 0.03927 0.000001000.00000 75 D21 -0.04162 -0.03022 0.000001000.00000 76 D22 -0.25203 0.08024 0.000001000.00000 77 D23 -0.04953 -0.00525 0.000001000.00000 78 D24 -0.06711 0.03846 0.000001000.00000 79 D25 -0.07058 -0.03103 0.000001000.00000 80 D26 -0.28099 0.07943 0.000001000.00000 81 D27 -0.07850 -0.00605 0.000001000.00000 82 D28 0.00825 -0.01217 0.000001000.00000 83 D29 0.05929 0.02573 0.000001000.00000 84 D30 0.03831 -0.03160 0.000001000.00000 85 D31 0.03023 0.00580 0.000001000.00000 86 D32 0.08127 0.04370 0.000001000.00000 87 D33 0.06029 -0.01363 0.000001000.00000 88 D34 -0.00065 0.00139 0.000001000.00000 89 D35 0.05039 0.03929 0.000001000.00000 90 D36 0.02941 -0.01804 0.000001000.00000 91 D37 0.15016 -0.10471 0.000001000.00000 92 D38 -0.05533 -0.00069 0.000001000.00000 93 D39 -0.05244 -0.03435 0.000001000.00000 94 D40 0.01966 0.05025 0.000001000.00000 95 D41 0.06285 0.03565 0.000001000.00000 96 D42 0.07083 0.03837 0.000001000.00000 97 D43 0.03539 0.01326 0.000001000.00000 98 D44 0.17705 -0.08102 0.000001000.00000 99 D45 -0.03341 0.14836 0.000001000.00000 100 D46 -0.14685 -0.06813 0.000001000.00000 101 D47 -0.00518 -0.16241 0.000001000.00000 102 D48 -0.21565 0.06697 0.000001000.00000 103 D49 0.07303 0.00818 0.000001000.00000 104 D50 0.21469 -0.08610 0.000001000.00000 105 D51 0.00423 0.14328 0.000001000.00000 106 D52 0.06463 0.04094 0.000001000.00000 107 D53 -0.15233 -0.01576 0.000001000.00000 108 D54 -0.02456 -0.02535 0.000001000.00000 109 D55 0.18529 0.03423 0.000001000.00000 110 D56 0.09594 -0.03345 0.000001000.00000 RFO step: Lambda0=1.562051372D-04 Lambda=-3.69267035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06816696 RMS(Int)= 0.00345939 Iteration 2 RMS(Cart)= 0.00337402 RMS(Int)= 0.00137264 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00137263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59449 0.01399 0.00000 0.04288 0.04322 2.63771 R2 4.00742 -0.00272 0.00000 0.11999 0.12114 4.12856 R3 2.07192 0.00211 0.00000 0.00850 0.00850 2.08043 R4 2.07824 0.00110 0.00000 0.00234 0.00234 2.08058 R5 2.63407 0.00374 0.00000 0.03929 0.03914 2.67321 R6 2.07853 0.00168 0.00000 0.01043 0.01043 2.08895 R7 2.63605 -0.01076 0.00000 -0.03250 -0.03301 2.60304 R8 2.08261 -0.00065 0.00000 -0.00021 -0.00021 2.08239 R9 3.97202 0.00028 0.00000 -0.00352 -0.00722 3.96480 R10 2.08160 -0.00197 0.00000 -0.00513 -0.00513 2.07647 R11 2.08498 -0.00123 0.00000 -0.00337 -0.00364 2.08134 R12 4.50742 -0.00063 0.00000 -0.00696 -0.00677 4.50065 R13 2.61364 0.00422 0.00000 0.00687 0.00698 2.62062 R14 2.07847 0.00096 0.00000 0.00577 0.00731 2.08577 R15 2.07664 0.00015 0.00000 0.00128 0.00203 2.07867 R16 2.07840 0.00005 0.00000 -0.00166 -0.00166 2.07674 R17 2.07810 0.00041 0.00000 -0.00151 -0.00151 2.07659 R18 4.44675 -0.00029 0.00000 0.01018 0.01139 4.45814 A1 1.71666 -0.00174 0.00000 -0.01790 -0.01944 1.69722 A2 2.09228 0.00182 0.00000 0.01966 0.01841 2.11069 A3 2.11050 -0.00051 0.00000 0.01267 0.01223 2.12274 A4 1.78868 0.00005 0.00000 -0.01970 -0.01769 1.77099 A5 1.57216 0.00005 0.00000 -0.03666 -0.03688 1.53527 A6 2.00342 -0.00067 0.00000 -0.00203 -0.00329 2.00012 A7 2.10336 -0.00039 0.00000 0.01770 0.01821 2.12157 A8 2.08907 0.00079 0.00000 0.00003 -0.00039 2.08867 A9 2.07130 -0.00033 0.00000 -0.01466 -0.01514 2.05615 A10 2.10636 0.00097 0.00000 0.00766 0.00705 2.11341 A11 2.06107 0.00086 0.00000 0.00785 0.00762 2.06869 A12 2.09504 -0.00173 0.00000 -0.01075 -0.01042 2.08463 A13 1.72040 0.00134 0.00000 -0.03005 -0.03082 1.68958 A14 2.10221 -0.00152 0.00000 -0.00548 -0.00438 2.09783 A15 2.10948 0.00061 0.00000 0.00275 0.00284 2.11231 A16 1.53437 0.00087 0.00000 -0.08389 -0.08379 1.45058 A17 1.75162 0.00067 0.00000 0.05132 0.05088 1.80249 A18 1.61379 -0.00140 0.00000 -0.00214 -0.00220 1.61158 A19 1.99088 0.00067 0.00000 -0.00434 -0.00511 1.98578 A20 1.46992 0.00026 0.00000 0.09536 0.09635 1.56628 A21 2.08493 -0.00108 0.00000 0.01239 0.00804 2.09297 A22 1.89861 0.00111 0.00000 0.02478 0.02173 1.92034 A23 1.58411 -0.00072 0.00000 -0.00358 -0.00208 1.58203 A24 1.55518 0.00106 0.00000 -0.04398 -0.04414 1.51104 A25 2.09029 0.00060 0.00000 -0.00627 -0.00549 2.08479 A26 2.09972 -0.00075 0.00000 0.00922 0.00964 2.10937 A27 2.02843 -0.00044 0.00000 0.00537 0.00459 2.03302 A28 1.92871 -0.00024 0.00000 -0.01219 -0.01643 1.91228 A29 1.59964 0.00080 0.00000 -0.04236 -0.04051 1.55913 A30 1.57146 -0.00098 0.00000 -0.00060 0.00141 1.57287 A31 2.08534 -0.00066 0.00000 0.01129 0.01132 2.09666 A32 2.09377 0.00107 0.00000 0.01627 0.01561 2.10938 A33 2.01243 -0.00023 0.00000 -0.00358 -0.00429 2.00813 A34 1.33738 0.00140 0.00000 -0.04554 -0.04783 1.28955 A35 1.07827 0.00041 0.00000 0.00131 -0.00054 1.07773 A36 1.39390 -0.00135 0.00000 -0.00910 -0.01151 1.38239 D1 -1.05525 0.00032 0.00000 0.01024 0.01266 -1.04260 D2 1.87290 0.00068 0.00000 0.02507 0.02591 1.89881 D3 -2.96912 0.00075 0.00000 0.03881 0.04067 -2.92845 D4 -0.04097 0.00111 0.00000 0.05364 0.05393 0.01295 D5 0.60527 -0.00080 0.00000 -0.04159 -0.04084 0.56443 D6 -2.74976 -0.00044 0.00000 -0.02676 -0.02759 -2.77735 D7 0.91913 -0.00193 0.00000 -0.13999 -0.13834 0.78080 D8 -1.21788 -0.00150 0.00000 -0.12956 -0.12908 -1.34696 D9 3.05266 -0.00125 0.00000 -0.12535 -0.12457 2.92809 D10 3.07018 -0.00059 0.00000 -0.13167 -0.13079 2.93939 D11 0.93316 -0.00016 0.00000 -0.12125 -0.12153 0.81163 D12 -1.07948 0.00009 0.00000 -0.11703 -0.11702 -1.19650 D13 -1.19805 -0.00126 0.00000 -0.14488 -0.14393 -1.34198 D14 2.94813 -0.00084 0.00000 -0.13445 -0.13468 2.81345 D15 0.93548 -0.00059 0.00000 -0.13024 -0.13017 0.80531 D16 0.00132 -0.00043 0.00000 0.03113 0.03009 0.03141 D17 2.92577 -0.00012 0.00000 0.05437 0.05224 2.97801 D18 -2.92897 -0.00092 0.00000 0.01473 0.01539 -2.91358 D19 -0.00452 -0.00060 0.00000 0.03797 0.03754 0.03302 D20 1.07834 -0.00077 0.00000 0.01514 0.01367 1.09200 D21 2.95337 0.00041 0.00000 0.05539 0.05318 3.00655 D22 -0.63364 -0.00008 0.00000 0.03581 0.03485 -0.59879 D23 1.52133 -0.00059 0.00000 -0.00624 -0.00994 1.51139 D24 -1.84191 -0.00142 0.00000 -0.01091 -0.01094 -1.85284 D25 0.03313 -0.00024 0.00000 0.02934 0.02858 0.06170 D26 2.72930 -0.00073 0.00000 0.00976 0.01025 2.73955 D27 -1.39891 -0.00124 0.00000 -0.03229 -0.03454 -1.43345 D28 -0.93632 -0.00113 0.00000 -0.12917 -0.13003 -1.06635 D29 1.19183 -0.00053 0.00000 -0.13176 -0.13180 1.06003 D30 -3.06306 -0.00095 0.00000 -0.12666 -0.12691 3.09322 D31 -3.08771 -0.00014 0.00000 -0.12923 -0.13013 3.06535 D32 -0.95957 0.00046 0.00000 -0.13182 -0.13189 -1.09146 D33 1.06873 0.00004 0.00000 -0.12672 -0.12700 0.94173 D34 1.18809 -0.00060 0.00000 -0.13112 -0.13164 1.05645 D35 -2.96695 0.00000 0.00000 -0.13371 -0.13340 -3.10036 D36 -0.93865 -0.00042 0.00000 -0.12861 -0.12851 -1.06716 D37 2.16926 0.00087 0.00000 0.00689 0.00343 2.17268 D38 -1.39128 -0.00012 0.00000 -0.01194 -0.01379 -1.40507 D39 0.30547 0.00006 0.00000 0.11209 0.11069 0.41616 D40 -1.97535 -0.00103 0.00000 -0.10483 -0.10591 -2.08126 D41 2.19794 0.00065 0.00000 -0.10119 -0.09871 2.09922 D42 0.20071 -0.00011 0.00000 -0.15274 -0.15317 0.04754 D43 0.01603 -0.00194 0.00000 0.14409 0.14464 0.16067 D44 1.83622 -0.00145 0.00000 0.08821 0.08840 1.92462 D45 -1.77294 -0.00109 0.00000 0.14474 0.14621 -1.62673 D46 -1.76705 -0.00206 0.00000 0.13518 0.13558 -1.63147 D47 0.05314 -0.00156 0.00000 0.07930 0.07934 0.13248 D48 2.72716 -0.00120 0.00000 0.13584 0.13715 2.86431 D49 1.76748 -0.00023 0.00000 0.10983 0.10824 1.87572 D50 -2.69552 0.00026 0.00000 0.05395 0.05200 -2.64352 D51 -0.02150 0.00062 0.00000 0.11049 0.10981 0.08831 D52 1.95903 0.00100 0.00000 0.02541 0.02291 1.98194 D53 -1.55995 -0.00083 0.00000 0.05074 0.05032 -1.50963 D54 -1.54917 -0.00177 0.00000 0.03446 0.03486 -1.51432 D55 1.97198 -0.00024 0.00000 0.01254 0.01053 1.98251 D56 -0.85060 -0.00049 0.00000 -0.11726 -0.11646 -0.96706 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.295028 0.001800 NO RMS Displacement 0.067958 0.001200 NO Predicted change in Energy=-1.933890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303127 0.258990 1.968701 2 6 0 -1.091349 0.199511 1.954559 3 6 0 -1.882103 1.372099 1.925518 4 6 0 -1.301778 2.620256 1.873030 5 6 0 -0.354727 2.376263 0.016819 6 6 0 0.552364 1.329231 0.080435 7 1 0 0.909831 -0.642355 1.791216 8 1 0 0.840805 1.083580 2.461796 9 1 0 -1.596034 -0.767430 1.774881 10 1 0 -2.966560 1.271514 1.757762 11 1 0 -1.924233 3.513297 1.723264 12 1 0 -0.347594 2.824607 2.383763 13 1 0 0.353927 0.393784 -0.461118 14 1 0 1.608776 1.512547 0.321137 15 1 0 -1.330605 2.219720 -0.474515 16 1 0 -0.021235 3.418967 0.124160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395815 0.000000 3 C 2.452776 1.414602 0.000000 4 C 2.856650 2.431241 1.377471 0.000000 5 C 2.953889 3.005943 2.642793 2.098084 0.000000 6 C 2.184739 2.736860 3.054963 2.884091 1.386772 7 H 1.100914 2.177186 3.445426 3.942402 3.722854 8 H 1.100994 2.184510 2.790173 2.701607 3.013011 9 H 2.167468 1.105426 2.163819 3.401858 3.809781 10 H 3.429367 2.168949 1.101956 2.145668 3.327615 11 H 3.951188 3.424670 2.151141 1.098819 2.582275 12 H 2.679199 2.761977 2.162056 1.101397 2.409043 13 H 2.434085 2.821712 3.413644 3.625849 2.158898 14 H 2.447568 3.418011 3.844476 3.479470 2.166554 15 H 3.533107 3.168420 2.604375 2.381643 1.103745 16 H 3.673282 3.854919 3.301119 2.310038 1.099986 6 7 8 9 10 6 C 0.000000 7 H 2.634712 0.000000 8 H 2.411312 1.852915 0.000000 9 H 3.447137 2.509038 3.136283 0.000000 10 H 3.898664 4.323242 3.876469 2.456813 0.000000 11 H 3.688165 5.030504 3.754249 4.293600 2.472494 12 H 2.889878 3.735245 2.109397 3.851243 3.108530 13 H 1.098963 2.540791 3.042416 3.185978 4.088945 14 H 1.098885 2.700602 2.314349 4.193146 4.801633 15 H 2.155576 4.283054 3.824624 3.748773 2.925492 16 H 2.167469 4.487794 3.414921 4.767682 3.994390 11 12 13 14 15 11 H 0.000000 12 H 1.842917 0.000000 13 H 4.437668 3.807149 0.000000 14 H 4.295475 3.131024 1.854239 0.000000 15 H 2.618390 3.082524 2.484324 3.126198 0.000000 16 H 2.487455 2.359149 3.104034 2.515983 1.873780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546946 1.417500 0.500416 2 6 0 1.299188 0.581087 -0.325929 3 6 0 1.158934 -0.825798 -0.280091 4 6 0 0.244494 -1.422475 0.559672 5 6 0 -1.472484 -0.582139 -0.305070 6 6 0 -1.426231 0.800300 -0.205787 7 1 0 0.512263 2.503827 0.325193 8 1 0 0.239439 1.106192 1.510720 9 1 0 1.878862 1.014617 -1.161391 10 1 0 1.656529 -1.429839 -1.055875 11 1 0 0.056922 -2.503178 0.494100 12 1 0 0.013734 -0.990793 1.546321 13 1 0 -1.281568 1.413491 -1.106225 14 1 0 -1.894642 1.320543 0.641259 15 1 0 -1.238262 -1.065083 -1.269516 16 1 0 -2.048361 -1.180629 0.416141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2766628 3.8769265 2.4596140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9756991994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998703 0.004941 -0.001662 -0.050648 Ang= 5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113596489796 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024808278 -0.000379321 0.000029832 2 6 0.016049373 0.008099856 -0.001299947 3 6 0.008451493 -0.011638062 0.000982507 4 6 -0.004176935 -0.001016147 0.012165059 5 6 0.009266161 -0.009371835 -0.002585309 6 6 -0.006829088 0.010411659 -0.003533992 7 1 -0.003028361 0.001472727 0.000472110 8 1 -0.001603311 -0.000438743 -0.001557198 9 1 0.001957148 0.002728319 0.001456548 10 1 0.000719010 -0.001332685 0.000368050 11 1 -0.000417627 0.000024354 -0.002243978 12 1 0.001473677 -0.000425311 -0.002541105 13 1 -0.001006686 -0.000548808 0.002254839 14 1 -0.000665031 0.000838938 0.000076716 15 1 0.003801847 0.002005795 -0.002041863 16 1 0.000816610 -0.000430736 -0.002002268 ------------------------------------------------------------------- Cartesian Forces: Max 0.024808278 RMS 0.006028301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025962468 RMS 0.003458996 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04831 0.00149 0.01824 0.02235 0.02323 Eigenvalues --- 0.02617 0.03083 0.03970 0.04854 0.05160 Eigenvalues --- 0.05689 0.06069 0.06101 0.06508 0.07056 Eigenvalues --- 0.07175 0.07480 0.08472 0.08786 0.09082 Eigenvalues --- 0.10205 0.11091 0.11267 0.15754 0.15882 Eigenvalues --- 0.17558 0.20332 0.27407 0.30289 0.31877 Eigenvalues --- 0.32604 0.32699 0.32743 0.33130 0.33246 Eigenvalues --- 0.33527 0.33551 0.34167 0.38419 0.47033 Eigenvalues --- 0.49484 0.528081000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D6 1 0.44671 0.43632 0.38610 0.33472 -0.19340 D5 D45 D51 D47 R1 1 -0.18906 0.18144 0.16547 -0.13351 -0.12603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04180 -0.12603 0.00722 -0.04831 2 R2 -0.10527 0.43632 -0.00117 0.00149 3 R3 0.00922 -0.01032 0.00091 0.01824 4 R4 0.01057 -0.01561 0.00032 0.02235 5 R5 -0.04378 0.09625 -0.00051 0.02323 6 R6 -0.00284 -0.00144 0.00126 0.02617 7 R7 0.05595 -0.01706 0.00191 0.03083 8 R8 -0.00223 0.00889 -0.00070 0.03970 9 R9 -0.09728 0.38610 -0.00100 0.04854 10 R10 0.00959 0.01159 0.00079 0.05160 11 R11 0.01881 0.00097 0.00119 0.05689 12 R12 0.22515 0.44671 0.00141 0.06069 13 R13 0.07267 -0.09480 0.00086 0.06101 14 R14 0.00626 -0.00300 0.00096 0.06508 15 R15 -0.00408 0.01001 0.00052 0.07056 16 R16 0.01247 -0.00699 -0.00018 0.07175 17 R17 0.01216 -0.01010 0.00185 0.07480 18 R18 0.28432 0.33472 0.00054 0.08472 19 A1 0.07034 -0.04775 0.00019 0.08786 20 A2 -0.02570 0.02491 0.00117 0.09082 21 A3 -0.03534 0.03035 0.00146 0.10205 22 A4 -0.01384 -0.08195 -0.00298 0.11091 23 A5 0.12983 -0.09141 -0.00221 0.11267 24 A6 -0.00144 0.01861 -0.00053 0.15754 25 A7 -0.01139 0.01756 0.00026 0.15882 26 A8 -0.00882 0.00223 -0.00538 0.17558 27 A9 0.02400 -0.02014 -0.00476 0.20332 28 A10 0.00100 0.02264 -0.00093 0.27407 29 A11 0.01859 -0.03048 -0.00018 0.30289 30 A12 -0.01587 0.00950 0.00279 0.31877 31 A13 0.07523 -0.07298 -0.00129 0.32604 32 A14 -0.03541 0.01100 0.00028 0.32699 33 A15 -0.04490 0.02277 -0.00038 0.32743 34 A16 0.11094 -0.04539 -0.00018 0.33130 35 A17 -0.04025 -0.00898 0.00142 0.33246 36 A18 0.15136 -0.00574 0.00036 0.33527 37 A19 -0.00188 0.00666 -0.00195 0.33551 38 A20 -0.06231 0.01622 0.00331 0.34167 39 A21 0.12441 -0.05871 0.00347 0.38419 40 A22 -0.03623 0.00039 -0.00386 0.47033 41 A23 0.16784 0.05769 -0.03000 0.49484 42 A24 0.06508 -0.02230 -0.01489 0.52808 43 A25 -0.00787 0.00924 0.000001000.00000 44 A26 -0.04490 0.02563 0.000001000.00000 45 A27 -0.01606 -0.05098 0.000001000.00000 46 A28 0.02786 -0.02691 0.000001000.00000 47 A29 0.11551 -0.08399 0.000001000.00000 48 A30 0.05140 -0.10829 0.000001000.00000 49 A31 -0.03467 0.03202 0.000001000.00000 50 A32 -0.03398 0.05130 0.000001000.00000 51 A33 -0.00628 0.00055 0.000001000.00000 52 A34 -0.10824 0.00204 0.000001000.00000 53 A35 -0.14227 -0.00469 0.000001000.00000 54 A36 -0.02807 0.01583 0.000001000.00000 55 D1 0.06534 -0.05574 0.000001000.00000 56 D2 0.09042 -0.06007 0.000001000.00000 57 D3 0.04331 0.06741 0.000001000.00000 58 D4 0.06839 0.06308 0.000001000.00000 59 D5 0.25743 -0.18906 0.000001000.00000 60 D6 0.28251 -0.19340 0.000001000.00000 61 D7 -0.05402 -0.01625 0.000001000.00000 62 D8 -0.06984 -0.01073 0.000001000.00000 63 D9 -0.06258 -0.01284 0.000001000.00000 64 D10 -0.06214 -0.02912 0.000001000.00000 65 D11 -0.07796 -0.02361 0.000001000.00000 66 D12 -0.07070 -0.02572 0.000001000.00000 67 D13 -0.03748 -0.03347 0.000001000.00000 68 D14 -0.05330 -0.02795 0.000001000.00000 69 D15 -0.04605 -0.03006 0.000001000.00000 70 D16 0.00151 0.02108 0.000001000.00000 71 D17 0.02156 0.03176 0.000001000.00000 72 D18 -0.01959 0.02297 0.000001000.00000 73 D19 0.00046 0.03365 0.000001000.00000 74 D20 -0.03561 0.03956 0.000001000.00000 75 D21 -0.04623 -0.01580 0.000001000.00000 76 D22 -0.25264 0.08723 0.000001000.00000 77 D23 -0.04502 -0.00603 0.000001000.00000 78 D24 -0.05964 0.03316 0.000001000.00000 79 D25 -0.07027 -0.02220 0.000001000.00000 80 D26 -0.27668 0.08082 0.000001000.00000 81 D27 -0.06905 -0.01243 0.000001000.00000 82 D28 0.01762 -0.04677 0.000001000.00000 83 D29 0.07354 -0.01143 0.000001000.00000 84 D30 0.04605 -0.06566 0.000001000.00000 85 D31 0.04034 -0.02955 0.000001000.00000 86 D32 0.09626 0.00578 0.000001000.00000 87 D33 0.06877 -0.04845 0.000001000.00000 88 D34 0.00623 -0.03348 0.000001000.00000 89 D35 0.06214 0.00186 0.000001000.00000 90 D36 0.03465 -0.05237 0.000001000.00000 91 D37 0.15213 -0.10642 0.000001000.00000 92 D38 -0.04945 -0.00879 0.000001000.00000 93 D39 -0.05698 -0.01832 0.000001000.00000 94 D40 0.03362 0.01390 0.000001000.00000 95 D41 0.06895 0.00164 0.000001000.00000 96 D42 0.07477 0.00054 0.000001000.00000 97 D43 0.02461 0.05120 0.000001000.00000 98 D44 0.17094 -0.05636 0.000001000.00000 99 D45 -0.04284 0.18144 0.000001000.00000 100 D46 -0.15778 -0.02595 0.000001000.00000 101 D47 -0.01145 -0.13351 0.000001000.00000 102 D48 -0.22523 0.10428 0.000001000.00000 103 D49 0.06176 0.03523 0.000001000.00000 104 D50 0.20810 -0.07233 0.000001000.00000 105 D51 -0.00569 0.16547 0.000001000.00000 106 D52 0.05952 0.03866 0.000001000.00000 107 D53 -0.15669 -0.00482 0.000001000.00000 108 D54 -0.02412 -0.01321 0.000001000.00000 109 D55 0.18732 0.03473 0.000001000.00000 110 D56 0.10595 -0.06736 0.000001000.00000 RFO step: Lambda0=1.055710018D-03 Lambda=-3.45838812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02839647 RMS(Int)= 0.00063324 Iteration 2 RMS(Cart)= 0.00059749 RMS(Int)= 0.00026114 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00026114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63771 -0.02596 0.00000 -0.02928 -0.02905 2.60866 R2 4.12856 0.00095 0.00000 -0.08391 -0.08366 4.04490 R3 2.08043 -0.00295 0.00000 -0.00475 -0.00475 2.07568 R4 2.08058 -0.00181 0.00000 -0.00104 -0.00104 2.07953 R5 2.67321 -0.01464 0.00000 -0.03888 -0.03889 2.63432 R6 2.08895 -0.00352 0.00000 -0.00792 -0.00792 2.08104 R7 2.60304 0.00020 0.00000 0.00265 0.00240 2.60545 R8 2.08239 -0.00064 0.00000 -0.00246 -0.00246 2.07993 R9 3.96480 0.00319 0.00000 0.00313 0.00262 3.96742 R10 2.07647 0.00056 0.00000 -0.00055 -0.00055 2.07591 R11 2.08134 -0.00055 0.00000 -0.00048 -0.00046 2.08088 R12 4.50065 0.00307 0.00000 -0.01841 -0.01824 4.48241 R13 2.62062 -0.01535 0.00000 -0.01124 -0.01125 2.60937 R14 2.08577 -0.00337 0.00000 -0.00774 -0.00763 2.07815 R15 2.07867 -0.00084 0.00000 -0.00306 -0.00299 2.07568 R16 2.07674 -0.00046 0.00000 0.00093 0.00093 2.07767 R17 2.07659 -0.00048 0.00000 0.00148 0.00148 2.07807 R18 4.45814 0.00141 0.00000 -0.03492 -0.03494 4.42320 A1 1.69722 0.00534 0.00000 0.02657 0.02646 1.72368 A2 2.11069 -0.00214 0.00000 -0.01482 -0.01563 2.09506 A3 2.12274 0.00045 0.00000 -0.00683 -0.00745 2.11529 A4 1.77099 -0.00173 0.00000 0.01245 0.01284 1.78383 A5 1.53527 -0.00237 0.00000 0.02050 0.02060 1.55588 A6 2.00012 0.00122 0.00000 0.00174 0.00112 2.00124 A7 2.12157 0.00038 0.00000 -0.00984 -0.00952 2.11205 A8 2.08867 -0.00070 0.00000 0.00189 0.00168 2.09036 A9 2.05615 0.00047 0.00000 0.00920 0.00903 2.06518 A10 2.11341 -0.00119 0.00000 -0.00651 -0.00669 2.10673 A11 2.06869 -0.00086 0.00000 -0.00051 -0.00050 2.06820 A12 2.08463 0.00212 0.00000 0.00714 0.00728 2.09191 A13 1.68958 0.00086 0.00000 0.02361 0.02341 1.71299 A14 2.09783 0.00083 0.00000 -0.00069 -0.00044 2.09739 A15 2.11231 -0.00080 0.00000 -0.00233 -0.00221 2.11010 A16 1.45058 0.00196 0.00000 0.04120 0.04128 1.49186 A17 1.80249 -0.00114 0.00000 -0.01426 -0.01424 1.78826 A18 1.61158 -0.00119 0.00000 -0.01877 -0.01871 1.59288 A19 1.98578 0.00054 0.00000 0.00629 0.00595 1.99173 A20 1.56628 -0.00067 0.00000 -0.03128 -0.03118 1.53510 A21 2.09297 -0.00241 0.00000 -0.01953 -0.02004 2.07293 A22 1.92034 -0.00206 0.00000 -0.01335 -0.01390 1.90645 A23 1.58203 0.00100 0.00000 -0.00953 -0.00924 1.57279 A24 1.51104 0.00072 0.00000 0.02179 0.02176 1.53281 A25 2.08479 -0.00027 0.00000 0.00368 0.00371 2.08851 A26 2.10937 0.00058 0.00000 -0.00752 -0.00736 2.10200 A27 2.03302 -0.00017 0.00000 0.00475 0.00465 2.03767 A28 1.91228 -0.00236 0.00000 0.00651 0.00601 1.91829 A29 1.55913 -0.00102 0.00000 0.02157 0.02165 1.58078 A30 1.57287 0.00214 0.00000 0.01711 0.01765 1.59052 A31 2.09666 0.00110 0.00000 -0.00389 -0.00401 2.09265 A32 2.10938 -0.00088 0.00000 -0.01438 -0.01481 2.09457 A33 2.00813 0.00034 0.00000 0.00107 0.00054 2.00867 A34 1.28955 0.00130 0.00000 0.03607 0.03589 1.32544 A35 1.07773 0.00021 0.00000 0.00928 0.00900 1.08672 A36 1.38239 -0.00031 0.00000 0.00030 0.00006 1.38245 D1 -1.04260 -0.00081 0.00000 -0.00230 -0.00208 -1.04468 D2 1.89881 0.00013 0.00000 0.00613 0.00609 1.90489 D3 -2.92845 -0.00160 0.00000 -0.03036 -0.02991 -2.95837 D4 0.01295 -0.00066 0.00000 -0.02193 -0.02175 -0.00880 D5 0.56443 -0.00023 0.00000 0.03744 0.03742 0.60185 D6 -2.77735 0.00071 0.00000 0.04588 0.04559 -2.73176 D7 0.78080 0.00108 0.00000 0.04792 0.04835 0.82915 D8 -1.34696 0.00080 0.00000 0.04190 0.04220 -1.30475 D9 2.92809 0.00048 0.00000 0.04110 0.04134 2.96943 D10 2.93939 0.00006 0.00000 0.04453 0.04475 2.98415 D11 0.81163 -0.00021 0.00000 0.03851 0.03860 0.85024 D12 -1.19650 -0.00054 0.00000 0.03770 0.03774 -1.15876 D13 -1.34198 0.00072 0.00000 0.05123 0.05131 -1.29067 D14 2.81345 0.00044 0.00000 0.04520 0.04516 2.85861 D15 0.80531 0.00012 0.00000 0.04440 0.04430 0.84961 D16 0.03141 -0.00028 0.00000 -0.01403 -0.01430 0.01711 D17 2.97801 0.00038 0.00000 -0.01250 -0.01292 2.96509 D18 -2.91358 -0.00108 0.00000 -0.02156 -0.02158 -2.93516 D19 0.03302 -0.00041 0.00000 -0.02003 -0.02020 0.01282 D20 1.09200 0.00032 0.00000 -0.01155 -0.01184 1.08016 D21 3.00655 -0.00020 0.00000 -0.01336 -0.01363 2.99292 D22 -0.59879 0.00135 0.00000 -0.00354 -0.00375 -0.60254 D23 1.51139 -0.00045 0.00000 -0.00134 -0.00176 1.50963 D24 -1.85284 -0.00002 0.00000 -0.01223 -0.01236 -1.86521 D25 0.06170 -0.00054 0.00000 -0.01404 -0.01416 0.04755 D26 2.73955 0.00101 0.00000 -0.00422 -0.00428 2.73527 D27 -1.43345 -0.00079 0.00000 -0.00202 -0.00229 -1.43574 D28 -1.06635 0.00180 0.00000 0.05222 0.05218 -1.01417 D29 1.06003 0.00145 0.00000 0.04888 0.04913 1.10915 D30 3.09322 0.00121 0.00000 0.05385 0.05388 -3.13609 D31 3.06535 0.00094 0.00000 0.04869 0.04860 3.11395 D32 -1.09146 0.00059 0.00000 0.04535 0.04554 -1.04592 D33 0.94173 0.00036 0.00000 0.05032 0.05030 0.99203 D34 1.05645 0.00090 0.00000 0.04962 0.04944 1.10590 D35 -3.10036 0.00055 0.00000 0.04628 0.04639 -3.05397 D36 -1.06716 0.00031 0.00000 0.05125 0.05115 -1.01602 D37 2.17268 -0.00041 0.00000 0.00133 0.00094 2.17362 D38 -1.40507 0.00115 0.00000 0.00900 0.00883 -1.39624 D39 0.41616 -0.00078 0.00000 -0.03902 -0.03901 0.37715 D40 -2.08126 0.00084 0.00000 0.03500 0.03494 -2.04632 D41 2.09922 0.00006 0.00000 0.03437 0.03479 2.13401 D42 0.04754 0.00057 0.00000 0.05287 0.05244 0.09998 D43 0.16067 0.00123 0.00000 -0.05538 -0.05505 0.10562 D44 1.92462 -0.00108 0.00000 -0.02595 -0.02586 1.89876 D45 -1.62673 0.00058 0.00000 -0.07440 -0.07404 -1.70077 D46 -1.63147 0.00147 0.00000 -0.03646 -0.03620 -1.66767 D47 0.13248 -0.00084 0.00000 -0.00703 -0.00701 0.12547 D48 2.86431 0.00082 0.00000 -0.05548 -0.05519 2.80913 D49 1.87572 0.00104 0.00000 -0.04032 -0.04033 1.83539 D50 -2.64352 -0.00127 0.00000 -0.01089 -0.01113 -2.65465 D51 0.08831 0.00039 0.00000 -0.05934 -0.05931 0.02900 D52 1.98194 -0.00187 0.00000 -0.02068 -0.02114 1.96080 D53 -1.50963 -0.00130 0.00000 -0.01951 -0.01963 -1.52926 D54 -1.51432 0.00159 0.00000 -0.00560 -0.00556 -1.51988 D55 1.98251 0.00120 0.00000 -0.00923 -0.00948 1.97303 D56 -0.96706 -0.00013 0.00000 0.04064 0.04085 -0.92621 Item Value Threshold Converged? Maximum Force 0.025962 0.000450 NO RMS Force 0.003459 0.000300 NO Maximum Displacement 0.121280 0.001800 NO RMS Displacement 0.028405 0.001200 NO Predicted change in Energy=-1.316236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290012 0.291279 1.948196 2 6 0 -1.087532 0.202518 1.958928 3 6 0 -1.881304 1.348098 1.929371 4 6 0 -1.307988 2.600501 1.868315 5 6 0 -0.330430 2.390552 0.022221 6 6 0 0.536045 1.317319 0.085856 7 1 0 0.897981 -0.611147 1.798248 8 1 0 0.811904 1.117796 2.453639 9 1 0 -1.573691 -0.774071 1.808431 10 1 0 -2.964120 1.232748 1.769248 11 1 0 -1.935178 3.487448 1.704868 12 1 0 -0.354368 2.811291 2.376961 13 1 0 0.306623 0.394258 -0.465618 14 1 0 1.603086 1.483473 0.293435 15 1 0 -1.301373 2.277004 -0.481502 16 1 0 0.042944 3.415512 0.150812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380443 0.000000 3 C 2.414920 1.394024 0.000000 4 C 2.809358 2.409800 1.378743 0.000000 5 C 2.915694 3.018531 2.670045 2.099468 0.000000 6 C 2.140467 2.717937 3.040242 2.867782 1.380817 7 H 1.098401 2.151774 3.402978 3.896908 3.697765 8 H 1.100443 2.165717 2.753410 2.652350 2.972647 9 H 2.151254 1.101238 2.147755 3.385546 3.840713 10 H 3.392309 2.149170 1.100652 2.150194 3.365849 11 H 3.902074 3.402032 2.151772 1.098525 2.570934 12 H 2.636195 2.741893 2.161667 1.101156 2.392153 13 H 2.416066 2.803364 3.381243 3.594679 2.151514 14 H 2.425638 3.413816 3.851699 3.493187 2.152866 15 H 3.518387 3.210128 2.647923 2.371990 1.099709 16 H 3.612819 3.856240 3.337694 2.332183 1.098402 6 7 8 9 10 6 C 0.000000 7 H 2.604278 0.000000 8 H 2.392134 1.850998 0.000000 9 H 3.433971 2.477056 3.112316 0.000000 10 H 3.884857 4.279791 3.839265 2.441751 0.000000 11 H 3.665734 4.983372 3.704372 4.278077 2.479221 12 H 2.876446 3.690036 2.057667 3.829463 3.109971 13 H 1.099454 2.546691 3.049734 3.173620 4.049129 14 H 1.099669 2.673775 2.329415 4.181342 4.806273 15 H 2.149186 4.286705 3.797994 3.824527 2.986817 16 H 2.156335 4.433861 3.342725 4.786837 4.052928 11 12 13 14 15 11 H 0.000000 12 H 1.846039 0.000000 13 H 4.393689 3.789354 0.000000 14 H 4.304344 3.152111 1.855631 0.000000 15 H 2.578197 3.058282 2.476012 3.109036 0.000000 16 H 2.516592 2.340658 3.094751 2.487400 1.871686 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483903 1.396564 0.501750 2 6 0 1.284024 0.617249 -0.309482 3 6 0 1.194952 -0.773679 -0.283292 4 6 0 0.288751 -1.405726 0.541479 5 6 0 -1.470494 -0.617162 -0.289778 6 6 0 -1.428606 0.761232 -0.219543 7 1 0 0.440006 2.483529 0.349885 8 1 0 0.196531 1.061795 1.509878 9 1 0 1.870766 1.088223 -1.113622 10 1 0 1.723661 -1.348478 -1.058861 11 1 0 0.126452 -2.488835 0.456080 12 1 0 0.037422 -0.989617 1.529524 13 1 0 -1.291726 1.352804 -1.136116 14 1 0 -1.937114 1.285774 0.602374 15 1 0 -1.248810 -1.120569 -1.242037 16 1 0 -2.032368 -1.195493 0.456089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874747 3.8837682 2.4849763 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4561084503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.002353 0.001920 -0.014298 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112437223943 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616681 -0.001164916 0.000452820 2 6 0.002525913 -0.004740148 -0.000783452 3 6 -0.004194793 0.000223158 -0.000034212 4 6 -0.001568008 0.004657052 0.005668800 5 6 -0.000968469 -0.001009515 0.003735909 6 6 0.001923429 -0.000357782 -0.001986229 7 1 0.000268366 0.000065033 -0.000768741 8 1 0.000494244 0.000207469 -0.000971401 9 1 -0.000030940 -0.000762972 0.000605836 10 1 -0.001004258 0.000067588 0.000501389 11 1 -0.000479711 0.000266636 -0.001366491 12 1 0.000772657 0.000386645 -0.001050743 13 1 -0.000438432 -0.000828672 0.001465560 14 1 0.000105258 -0.000172591 0.000375580 15 1 0.001374659 0.001935524 -0.003409319 16 1 0.000603405 0.001227491 -0.002435309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668800 RMS 0.001856425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006657406 RMS 0.001030255 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04198 -0.00520 0.01834 0.02238 0.02328 Eigenvalues --- 0.02643 0.02954 0.03962 0.04958 0.05175 Eigenvalues --- 0.05659 0.05946 0.06170 0.06503 0.07107 Eigenvalues --- 0.07170 0.07546 0.08460 0.08795 0.09018 Eigenvalues --- 0.10304 0.11158 0.11245 0.15755 0.15883 Eigenvalues --- 0.17622 0.20237 0.27524 0.30424 0.31968 Eigenvalues --- 0.32618 0.32701 0.32745 0.33131 0.33245 Eigenvalues --- 0.33527 0.33564 0.34241 0.38480 0.47353 Eigenvalues --- 0.49764 0.538321000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D6 1 0.44275 0.44262 0.39222 0.33926 -0.18967 D5 D45 D51 R1 D48 1 -0.18851 0.18378 0.15388 -0.13560 0.11394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04474 -0.13560 0.00173 -0.04198 2 R2 -0.10301 0.44262 -0.00278 -0.00520 3 R3 0.00979 -0.01148 -0.00001 0.01834 4 R4 0.01080 -0.01558 0.00009 0.02238 5 R5 -0.04025 0.06817 0.00015 0.02328 6 R6 -0.00211 -0.00504 -0.00006 0.02643 7 R7 0.05642 -0.04164 0.00080 0.02954 8 R8 -0.00200 0.00427 -0.00034 0.03962 9 R9 -0.10351 0.39222 0.00004 0.04958 10 R10 0.00977 0.00807 0.00039 0.05175 11 R11 0.01802 -0.00197 0.00078 0.05659 12 R12 0.22021 0.44275 -0.00084 0.05946 13 R13 0.07401 -0.10711 -0.00079 0.06170 14 R14 0.00801 -0.00393 0.00016 0.06503 15 R15 -0.00217 0.00537 0.00088 0.07107 16 R16 0.01248 -0.00713 -0.00023 0.07170 17 R17 0.01211 -0.01067 -0.00023 0.07546 18 R18 0.28425 0.33926 -0.00004 0.08460 19 A1 0.06990 -0.04933 -0.00036 0.08795 20 A2 -0.02747 0.02601 0.00102 0.09018 21 A3 -0.04153 0.03373 -0.00088 0.10304 22 A4 -0.01350 -0.08102 -0.00073 0.11158 23 A5 0.12926 -0.08037 -0.00257 0.11245 24 A6 -0.00538 0.02462 0.00006 0.15755 25 A7 -0.01073 0.01298 0.00061 0.15883 26 A8 -0.00908 0.00816 -0.00106 0.17622 27 A9 0.02353 -0.02095 -0.00067 0.20237 28 A10 0.00160 0.01746 0.00015 0.27524 29 A11 0.01875 -0.02967 0.00128 0.30424 30 A12 -0.01649 0.01444 0.00199 0.31968 31 A13 0.07486 -0.07436 0.00075 0.32618 32 A14 -0.03458 0.00609 -0.00038 0.32701 33 A15 -0.04580 0.02375 -0.00063 0.32745 34 A16 0.10744 -0.05280 0.00019 0.33131 35 A17 -0.03855 -0.00526 0.00032 0.33245 36 A18 0.15241 0.00059 0.00026 0.33527 37 A19 -0.00096 0.00639 0.00053 0.33564 38 A20 -0.05841 0.02363 -0.00215 0.34241 39 A21 0.12579 -0.05156 -0.00167 0.38480 40 A22 -0.03346 -0.00364 0.00508 0.47353 41 A23 0.16755 0.05277 -0.00222 0.49764 42 A24 0.06393 -0.02974 0.00678 0.53832 43 A25 -0.00711 0.01387 0.000001000.00000 44 A26 -0.04391 0.02109 0.000001000.00000 45 A27 -0.01775 -0.04469 0.000001000.00000 46 A28 0.02773 -0.03484 0.000001000.00000 47 A29 0.11476 -0.07146 0.000001000.00000 48 A30 0.05155 -0.10619 0.000001000.00000 49 A31 -0.03812 0.03610 0.000001000.00000 50 A32 -0.03509 0.05107 0.000001000.00000 51 A33 -0.01059 0.00416 0.000001000.00000 52 A34 -0.11338 -0.00407 0.000001000.00000 53 A35 -0.14369 -0.00004 0.000001000.00000 54 A36 -0.02911 0.02209 0.000001000.00000 55 D1 0.06651 -0.06941 0.000001000.00000 56 D2 0.09177 -0.07057 0.000001000.00000 57 D3 0.04630 0.05223 0.000001000.00000 58 D4 0.07155 0.05108 0.000001000.00000 59 D5 0.25477 -0.18851 0.000001000.00000 60 D6 0.28003 -0.18967 0.000001000.00000 61 D7 -0.05781 -0.00801 0.000001000.00000 62 D8 -0.07279 -0.00794 0.000001000.00000 63 D9 -0.06628 -0.00805 0.000001000.00000 64 D10 -0.06650 -0.02443 0.000001000.00000 65 D11 -0.08149 -0.02436 0.000001000.00000 66 D12 -0.07498 -0.02448 0.000001000.00000 67 D13 -0.04320 -0.02466 0.000001000.00000 68 D14 -0.05819 -0.02459 0.000001000.00000 69 D15 -0.05168 -0.02470 0.000001000.00000 70 D16 0.00251 0.02248 0.000001000.00000 71 D17 0.02328 0.03703 0.000001000.00000 72 D18 -0.01896 0.02056 0.000001000.00000 73 D19 0.00181 0.03511 0.000001000.00000 74 D20 -0.03668 0.05148 0.000001000.00000 75 D21 -0.04577 -0.00238 0.000001000.00000 76 D22 -0.25380 0.09175 0.000001000.00000 77 D23 -0.04573 0.00208 0.000001000.00000 78 D24 -0.06164 0.04157 0.000001000.00000 79 D25 -0.07073 -0.01228 0.000001000.00000 80 D26 -0.27877 0.08185 0.000001000.00000 81 D27 -0.07069 -0.00782 0.000001000.00000 82 D28 0.01511 -0.05853 0.000001000.00000 83 D29 0.06902 -0.02264 0.000001000.00000 84 D30 0.04321 -0.06905 0.000001000.00000 85 D31 0.03752 -0.03665 0.000001000.00000 86 D32 0.09143 -0.00076 0.000001000.00000 87 D33 0.06562 -0.04717 0.000001000.00000 88 D34 0.00469 -0.04272 0.000001000.00000 89 D35 0.05860 -0.00683 0.000001000.00000 90 D36 0.03279 -0.05325 0.000001000.00000 91 D37 0.15041 -0.10232 0.000001000.00000 92 D38 -0.05326 -0.01392 0.000001000.00000 93 D39 -0.05670 -0.00900 0.000001000.00000 94 D40 0.02936 0.00692 0.000001000.00000 95 D41 0.06705 -0.00120 0.000001000.00000 96 D42 0.07351 -0.01064 0.000001000.00000 97 D43 0.02779 0.05205 0.000001000.00000 98 D44 0.17164 -0.04312 0.000001000.00000 99 D45 -0.03826 0.18378 0.000001000.00000 100 D46 -0.15547 -0.01778 0.000001000.00000 101 D47 -0.01162 -0.11295 0.000001000.00000 102 D48 -0.22153 0.11394 0.000001000.00000 103 D49 0.06584 0.02215 0.000001000.00000 104 D50 0.20968 -0.07302 0.000001000.00000 105 D51 -0.00022 0.15388 0.000001000.00000 106 D52 0.06232 0.03153 0.000001000.00000 107 D53 -0.15645 0.00584 0.000001000.00000 108 D54 -0.02471 -0.00313 0.000001000.00000 109 D55 0.18804 0.02444 0.000001000.00000 110 D56 0.10333 -0.06761 0.000001000.00000 RFO step: Lambda0=7.155121776D-05 Lambda=-6.46363759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06673850 RMS(Int)= 0.00363255 Iteration 2 RMS(Cart)= 0.00325289 RMS(Int)= 0.00152020 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00152019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60866 0.00148 0.00000 0.01935 0.01879 2.62745 R2 4.04490 -0.00045 0.00000 -0.05101 -0.04977 3.99512 R3 2.07568 0.00020 0.00000 0.00239 0.00239 2.07807 R4 2.07953 -0.00006 0.00000 0.00101 0.00101 2.08054 R5 2.63432 0.00666 0.00000 0.04563 0.04540 2.67972 R6 2.08104 0.00061 0.00000 0.00570 0.00570 2.08674 R7 2.60545 0.00512 0.00000 0.03808 0.03842 2.64386 R8 2.07993 0.00091 0.00000 0.00773 0.00773 2.08766 R9 3.96742 0.00158 0.00000 0.08045 0.07641 4.04383 R10 2.07591 0.00069 0.00000 0.00590 0.00590 2.08181 R11 2.08088 0.00033 0.00000 0.00426 0.00423 2.08511 R12 4.48241 0.00178 0.00000 0.10086 0.10060 4.58301 R13 2.60937 0.00274 0.00000 0.02425 0.02446 2.63383 R14 2.07815 -0.00012 0.00000 0.00226 0.00463 2.08278 R15 2.07568 0.00081 0.00000 0.00681 0.00640 2.08207 R16 2.07767 0.00005 0.00000 0.00110 0.00110 2.07877 R17 2.07807 0.00015 0.00000 0.00174 0.00174 2.07981 R18 4.42320 0.00071 0.00000 0.03603 0.03809 4.46129 A1 1.72368 0.00058 0.00000 -0.00591 -0.00676 1.71692 A2 2.09506 -0.00013 0.00000 0.00351 0.00357 2.09863 A3 2.11529 0.00051 0.00000 -0.00074 -0.00072 2.11457 A4 1.78383 -0.00011 0.00000 -0.00676 -0.00532 1.77852 A5 1.55588 -0.00139 0.00000 0.00785 0.00704 1.56292 A6 2.00124 -0.00002 0.00000 -0.00079 -0.00078 2.00045 A7 2.11205 0.00003 0.00000 0.00043 -0.00037 2.11168 A8 2.09036 -0.00032 0.00000 -0.00564 -0.00528 2.08507 A9 2.06518 0.00025 0.00000 0.00419 0.00438 2.06956 A10 2.10673 -0.00053 0.00000 0.00844 0.00864 2.11537 A11 2.06820 0.00025 0.00000 -0.00304 -0.00352 2.06468 A12 2.09191 0.00023 0.00000 -0.00634 -0.00635 2.08556 A13 1.71299 -0.00010 0.00000 0.01105 0.01004 1.72304 A14 2.09739 0.00031 0.00000 0.00677 0.00667 2.10406 A15 2.11010 -0.00001 0.00000 0.00359 0.00502 2.11512 A16 1.49186 0.00032 0.00000 0.07555 0.07456 1.56642 A17 1.78826 -0.00001 0.00000 -0.04292 -0.04347 1.74479 A18 1.59288 -0.00089 0.00000 -0.01779 -0.01785 1.57502 A19 1.99173 0.00011 0.00000 0.01039 0.00847 2.00020 A20 1.53510 -0.00006 0.00000 -0.09166 -0.08961 1.44549 A21 2.07293 -0.00115 0.00000 -0.03579 -0.04040 2.03253 A22 1.90645 0.00023 0.00000 -0.00049 -0.00353 1.90292 A23 1.57279 0.00024 0.00000 0.01551 0.01662 1.58941 A24 1.53281 0.00036 0.00000 0.05154 0.05193 1.58474 A25 2.08851 -0.00002 0.00000 0.00478 0.00597 2.09448 A26 2.10200 0.00028 0.00000 -0.00470 -0.00567 2.09633 A27 2.03767 -0.00059 0.00000 -0.02467 -0.02672 2.01095 A28 1.91829 0.00131 0.00000 0.02759 0.02322 1.94151 A29 1.58078 -0.00151 0.00000 0.01191 0.01467 1.59544 A30 1.59052 -0.00057 0.00000 -0.03196 -0.03106 1.55946 A31 2.09265 0.00036 0.00000 -0.00869 -0.00863 2.08402 A32 2.09457 -0.00007 0.00000 0.00343 0.00394 2.09851 A33 2.00867 -0.00001 0.00000 0.00134 0.00120 2.00987 A34 1.32544 0.00084 0.00000 0.06772 0.06549 1.39092 A35 1.08672 0.00000 0.00000 -0.00429 -0.00621 1.08051 A36 1.38245 -0.00046 0.00000 0.00348 0.00065 1.38309 D1 -1.04468 0.00104 0.00000 -0.00475 -0.00222 -1.04690 D2 1.90489 0.00082 0.00000 -0.01050 -0.00936 1.89553 D3 -2.95837 0.00083 0.00000 0.00611 0.00744 -2.95092 D4 -0.00880 0.00061 0.00000 0.00035 0.00030 -0.00849 D5 0.60185 -0.00015 0.00000 0.00075 0.00180 0.60365 D6 -2.73176 -0.00038 0.00000 -0.00500 -0.00534 -2.73710 D7 0.82915 0.00015 0.00000 0.11601 0.11632 0.94547 D8 -1.30475 0.00009 0.00000 0.11366 0.11313 -1.19162 D9 2.96943 0.00016 0.00000 0.11266 0.11240 3.08183 D10 2.98415 0.00018 0.00000 0.11543 0.11604 3.10018 D11 0.85024 0.00013 0.00000 0.11309 0.11284 0.96308 D12 -1.15876 0.00019 0.00000 0.11208 0.11211 -1.04665 D13 -1.29067 -0.00017 0.00000 0.11587 0.11639 -1.17428 D14 2.85861 -0.00023 0.00000 0.11352 0.11320 2.97181 D15 0.84961 -0.00016 0.00000 0.11252 0.11247 0.96208 D16 0.01711 -0.00026 0.00000 -0.02940 -0.02964 -0.01253 D17 2.96509 -0.00052 0.00000 -0.03571 -0.03744 2.92765 D18 -2.93516 0.00002 0.00000 -0.02268 -0.02153 -2.95669 D19 0.01282 -0.00024 0.00000 -0.02898 -0.02933 -0.01651 D20 1.08016 -0.00100 0.00000 -0.02614 -0.02706 1.05310 D21 2.99292 -0.00097 0.00000 -0.06830 -0.07066 2.92226 D22 -0.60254 0.00011 0.00000 -0.01266 -0.01318 -0.61572 D23 1.50963 -0.00106 0.00000 -0.00534 -0.00991 1.49972 D24 -1.86521 -0.00074 0.00000 -0.02015 -0.01950 -1.88471 D25 0.04755 -0.00071 0.00000 -0.06231 -0.06310 -0.01555 D26 2.73527 0.00037 0.00000 -0.00666 -0.00562 2.72965 D27 -1.43574 -0.00079 0.00000 0.00066 -0.00235 -1.43809 D28 -1.01417 0.00060 0.00000 0.13500 0.13331 -0.88086 D29 1.10915 0.00073 0.00000 0.14644 0.14587 1.25502 D30 -3.13609 0.00013 0.00000 0.12023 0.11929 -3.01680 D31 3.11395 0.00032 0.00000 0.13740 0.13624 -3.03300 D32 -1.04592 0.00045 0.00000 0.14884 0.14880 -0.89712 D33 0.99203 -0.00016 0.00000 0.12263 0.12222 1.11425 D34 1.10590 0.00043 0.00000 0.13667 0.13623 1.24213 D35 -3.05397 0.00056 0.00000 0.14811 0.14880 -2.90517 D36 -1.01602 -0.00005 0.00000 0.12190 0.12221 -0.89381 D37 2.17362 -0.00063 0.00000 -0.04046 -0.04332 2.13031 D38 -1.39624 0.00044 0.00000 0.01128 0.01059 -1.38565 D39 0.37715 -0.00022 0.00000 -0.11922 -0.11761 0.25953 D40 -2.04632 0.00069 0.00000 0.12681 0.12610 -1.92022 D41 2.13401 0.00040 0.00000 0.11629 0.11958 2.25359 D42 0.09998 0.00058 0.00000 0.16719 0.16472 0.26470 D43 0.10562 0.00014 0.00000 -0.14091 -0.14175 -0.03613 D44 1.89876 -0.00070 0.00000 -0.11176 -0.11202 1.78674 D45 -1.70077 0.00000 0.00000 -0.12110 -0.12026 -1.82103 D46 -1.66767 -0.00030 0.00000 -0.16216 -0.16302 -1.83069 D47 0.12547 -0.00114 0.00000 -0.13300 -0.13329 -0.00781 D48 2.80913 -0.00044 0.00000 -0.14234 -0.14153 2.66760 D49 1.83539 0.00086 0.00000 -0.07926 -0.08192 1.75347 D50 -2.65465 0.00002 0.00000 -0.05011 -0.05219 -2.70684 D51 0.02900 0.00071 0.00000 -0.05945 -0.06043 -0.03143 D52 1.96080 0.00041 0.00000 0.01012 0.00772 1.96852 D53 -1.52926 -0.00053 0.00000 -0.06601 -0.06572 -1.59498 D54 -1.51988 -0.00048 0.00000 -0.06675 -0.06628 -1.58616 D55 1.97303 0.00053 0.00000 0.00805 0.00479 1.97782 D56 -0.92621 -0.00024 0.00000 0.10467 0.10661 -0.81960 Item Value Threshold Converged? Maximum Force 0.006657 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.299721 0.001800 NO RMS Displacement 0.066596 0.001200 NO Predicted change in Energy=-3.719746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321757 0.301687 1.947320 2 6 0 -1.062666 0.177525 1.980990 3 6 0 -1.899514 1.321647 1.941860 4 6 0 -1.361221 2.611687 1.883199 5 6 0 -0.288271 2.432138 0.040451 6 6 0 0.497644 1.281854 0.082414 7 1 0 0.953940 -0.585571 1.797708 8 1 0 0.829489 1.150249 2.431367 9 1 0 -1.522161 -0.817774 1.848234 10 1 0 -2.979828 1.174465 1.763775 11 1 0 -2.002406 3.475852 1.647131 12 1 0 -0.424815 2.864551 2.409204 13 1 0 0.164955 0.380572 -0.453397 14 1 0 1.584290 1.358496 0.239319 15 1 0 -1.230062 2.435610 -0.532068 16 1 0 0.171479 3.421591 0.193900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390387 0.000000 3 C 2.444258 1.418049 0.000000 4 C 2.858780 2.454352 1.399073 0.000000 5 C 2.923544 3.073868 2.728489 2.139901 0.000000 6 C 2.114128 2.694197 3.034055 2.909752 1.393763 7 H 1.099666 2.163933 3.435180 3.948384 3.706428 8 H 1.100977 2.174692 2.777851 2.689889 2.934128 9 H 2.159409 1.104255 2.174462 3.433413 3.918226 10 H 3.419926 2.171770 1.104742 2.167893 3.434541 11 H 3.945525 3.445799 2.176706 1.101647 2.570801 12 H 2.709055 2.794697 2.184880 1.103393 2.411766 13 H 2.407126 2.733957 3.299229 3.573061 2.158292 14 H 2.372362 3.381492 3.877744 3.598452 2.167658 15 H 3.620654 3.382666 2.794530 2.425226 1.102162 16 H 3.582020 3.903943 3.428431 2.420504 1.101786 6 7 8 9 10 6 C 0.000000 7 H 2.576377 0.000000 8 H 2.375925 1.852048 0.000000 9 H 3.406783 2.487479 3.121445 0.000000 10 H 3.864106 4.309688 3.867450 2.470008 0.000000 11 H 3.675896 5.025714 3.747410 4.325078 2.503067 12 H 2.961386 3.765400 2.124289 3.883088 3.130665 13 H 1.100039 2.573598 3.058737 3.095142 3.928839 14 H 1.100588 2.570080 2.327695 4.120048 4.815497 15 H 2.166496 4.396050 3.830907 4.041741 3.150090 16 H 2.167322 4.386547 3.255492 4.855662 4.176700 11 12 13 14 15 11 H 0.000000 12 H 1.855596 0.000000 13 H 4.323243 3.835683 0.000000 14 H 4.396535 3.318600 1.857607 0.000000 15 H 2.535257 3.079528 2.485044 3.110593 0.000000 16 H 2.615454 2.360812 3.109153 2.500892 1.861050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536390 1.375415 0.526453 2 6 0 1.327758 0.573527 -0.288340 3 6 0 1.171665 -0.835866 -0.298808 4 6 0 0.228404 -1.466718 0.519537 5 6 0 -1.539474 -0.533578 -0.244030 6 6 0 -1.352361 0.847437 -0.263103 7 1 0 0.538372 2.467621 0.398597 8 1 0 0.208141 1.030461 1.519131 9 1 0 1.951816 1.041665 -1.069863 10 1 0 1.668681 -1.411879 -1.099832 11 1 0 -0.031319 -2.525561 0.361351 12 1 0 0.000332 -1.083617 1.528841 13 1 0 -1.124630 1.348520 -1.215541 14 1 0 -1.833366 1.482421 0.496319 15 1 0 -1.466169 -1.112669 -1.178930 16 1 0 -2.146145 -0.998261 0.549667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2845494 3.8430634 2.4337614 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7093248223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.002926 0.001222 0.027706 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113199198620 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011949657 0.001474595 0.000088472 2 6 -0.003486396 0.019349880 -0.001760192 3 6 0.019408394 0.000625296 -0.001896288 4 6 -0.004608418 -0.019041970 -0.001919607 5 6 0.005297073 -0.009168057 0.003532728 6 6 -0.005367566 0.009445931 -0.002045972 7 1 -0.001203826 0.000392419 -0.000083239 8 1 -0.000630470 -0.000094213 -0.000139644 9 1 0.000294778 0.003046636 0.000884462 10 1 0.003365563 0.000205292 0.001350100 11 1 0.000217587 -0.003138850 0.001527471 12 1 -0.001807868 -0.001690856 -0.002230765 13 1 0.000022910 0.000210673 0.000331070 14 1 -0.000683915 0.000927480 -0.000028148 15 1 0.001802409 -0.000521998 0.001921183 16 1 -0.000670598 -0.002022258 0.000468370 ------------------------------------------------------------------- Cartesian Forces: Max 0.019408394 RMS 0.005794796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025676391 RMS 0.003978809 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05378 -0.00128 0.00469 0.01918 0.02262 Eigenvalues --- 0.02336 0.02655 0.03947 0.04934 0.05082 Eigenvalues --- 0.05335 0.05636 0.06195 0.06446 0.06998 Eigenvalues --- 0.07104 0.07560 0.08493 0.08762 0.08897 Eigenvalues --- 0.10249 0.10550 0.11338 0.15745 0.15866 Eigenvalues --- 0.18063 0.20032 0.27874 0.30659 0.32052 Eigenvalues --- 0.32629 0.32715 0.32756 0.33133 0.33285 Eigenvalues --- 0.33531 0.33582 0.34295 0.38455 0.48224 Eigenvalues --- 0.50105 0.601541000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R2 R12 R18 R9 D6 1 0.45544 0.39484 0.37320 0.32165 -0.23868 D5 D45 D51 D48 A30 1 -0.20064 0.19727 0.14121 0.12197 -0.11771 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04299 -0.10914 -0.00250 -0.05378 2 R2 -0.10817 0.45544 0.00293 -0.00128 3 R3 0.00982 -0.01043 0.00206 0.00469 4 R4 0.01098 -0.01509 0.00046 0.01918 5 R5 -0.04693 0.10509 -0.00005 0.02262 6 R6 -0.00274 0.00076 -0.00001 0.02336 7 R7 0.05236 -0.00273 -0.00012 0.02655 8 R8 -0.00283 0.01072 0.00031 0.03947 9 R9 -0.12648 0.32165 -0.00055 0.04934 10 R10 0.00942 0.01458 0.00016 0.05082 11 R11 0.01674 0.00224 -0.00001 0.05335 12 R12 0.19601 0.39484 -0.00012 0.05636 13 R13 0.07363 -0.07932 -0.00026 0.06195 14 R14 0.01146 -0.00310 -0.00007 0.06446 15 R15 -0.00120 0.00889 0.00035 0.06998 16 R16 0.01258 -0.00784 0.00087 0.07104 17 R17 0.01213 -0.01034 -0.00047 0.07560 18 R18 0.27504 0.37320 0.00073 0.08493 19 A1 0.07253 -0.07307 0.00021 0.08762 20 A2 -0.02849 0.02932 -0.00029 0.08897 21 A3 -0.04102 0.03256 -0.00049 0.10249 22 A4 -0.01194 -0.06543 0.00025 0.10550 23 A5 0.12863 -0.07232 0.00048 0.11338 24 A6 -0.00523 0.02176 0.00018 0.15745 25 A7 -0.01049 0.00965 -0.00078 0.15866 26 A8 -0.00879 0.00363 -0.00263 0.18063 27 A9 0.02354 -0.01942 -0.00122 0.20032 28 A10 0.00079 -0.00102 -0.00036 0.27874 29 A11 0.01932 -0.02025 0.00194 0.30659 30 A12 -0.01569 0.01554 -0.00306 0.32052 31 A13 0.07678 -0.07350 -0.00134 0.32629 32 A14 -0.03229 0.00483 0.00061 0.32715 33 A15 -0.04436 0.01313 0.00106 0.32756 34 A16 0.09892 -0.06982 -0.00039 0.33133 35 A17 -0.03421 -0.02266 -0.00153 0.33285 36 A18 0.15180 0.06596 0.00027 0.33531 37 A19 0.00338 -0.00444 -0.00151 0.33582 38 A20 -0.04488 0.01447 0.00411 0.34295 39 A21 0.12572 0.02495 0.00369 0.38455 40 A22 -0.02980 -0.00562 0.00630 0.48224 41 A23 0.16505 0.05974 0.01039 0.50105 42 A24 0.06277 -0.04948 -0.03887 0.60154 43 A25 -0.01255 0.00874 0.000001000.00000 44 A26 -0.04763 0.02008 0.000001000.00000 45 A27 -0.02182 -0.03311 0.000001000.00000 46 A28 0.02792 -0.02537 0.000001000.00000 47 A29 0.11370 -0.07017 0.000001000.00000 48 A30 0.05565 -0.11771 0.000001000.00000 49 A31 -0.04030 0.03270 0.000001000.00000 50 A32 -0.03694 0.05195 0.000001000.00000 51 A33 -0.00950 0.00894 0.000001000.00000 52 A34 -0.12404 -0.06732 0.000001000.00000 53 A35 -0.14448 -0.01447 0.000001000.00000 54 A36 -0.03464 0.03652 0.000001000.00000 55 D1 0.06937 -0.07615 0.000001000.00000 56 D2 0.09691 -0.11419 0.000001000.00000 57 D3 0.04558 0.04144 0.000001000.00000 58 D4 0.07312 0.00340 0.000001000.00000 59 D5 0.25859 -0.20064 0.000001000.00000 60 D6 0.28613 -0.23868 0.000001000.00000 61 D7 -0.06904 0.01145 0.000001000.00000 62 D8 -0.08626 0.01565 0.000001000.00000 63 D9 -0.07786 0.00922 0.000001000.00000 64 D10 -0.07790 -0.00340 0.000001000.00000 65 D11 -0.09512 0.00080 0.000001000.00000 66 D12 -0.08673 -0.00563 0.000001000.00000 67 D13 -0.05487 -0.00353 0.000001000.00000 68 D14 -0.07209 0.00067 0.000001000.00000 69 D15 -0.06370 -0.00576 0.000001000.00000 70 D16 0.00452 0.03366 0.000001000.00000 71 D17 0.02778 0.00295 0.000001000.00000 72 D18 -0.01921 0.06883 0.000001000.00000 73 D19 0.00404 0.03812 0.000001000.00000 74 D20 -0.03779 0.07615 0.000001000.00000 75 D21 -0.03921 0.00151 0.000001000.00000 76 D22 -0.25655 0.04078 0.000001000.00000 77 D23 -0.04902 0.02682 0.000001000.00000 78 D24 -0.06531 0.11131 0.000001000.00000 79 D25 -0.06673 0.03666 0.000001000.00000 80 D26 -0.28407 0.07593 0.000001000.00000 81 D27 -0.07654 0.06198 0.000001000.00000 82 D28 0.00443 -0.07781 0.000001000.00000 83 D29 0.05300 -0.04457 0.000001000.00000 84 D30 0.03687 -0.07760 0.000001000.00000 85 D31 0.02495 -0.05327 0.000001000.00000 86 D32 0.07352 -0.02004 0.000001000.00000 87 D33 0.05739 -0.05307 0.000001000.00000 88 D34 -0.00527 -0.05972 0.000001000.00000 89 D35 0.04329 -0.02648 0.000001000.00000 90 D36 0.02716 -0.05951 0.000001000.00000 91 D37 0.15379 -0.05159 0.000001000.00000 92 D38 -0.05833 -0.01281 0.000001000.00000 93 D39 -0.04899 0.01489 0.000001000.00000 94 D40 0.01400 -0.00818 0.000001000.00000 95 D41 0.05782 -0.02233 0.000001000.00000 96 D42 0.06549 -0.02650 0.000001000.00000 97 D43 0.04011 0.05766 0.000001000.00000 98 D44 0.18168 -0.03098 0.000001000.00000 99 D45 -0.03024 0.19727 0.000001000.00000 100 D46 -0.14055 -0.01764 0.000001000.00000 101 D47 0.00102 -0.10628 0.000001000.00000 102 D48 -0.21090 0.12197 0.000001000.00000 103 D49 0.07576 0.00160 0.000001000.00000 104 D50 0.21734 -0.08705 0.000001000.00000 105 D51 0.00541 0.14121 0.000001000.00000 106 D52 0.06608 0.03353 0.000001000.00000 107 D53 -0.14658 0.02754 0.000001000.00000 108 D54 -0.02002 0.01611 0.000001000.00000 109 D55 0.18375 0.02508 0.000001000.00000 110 D56 0.09331 -0.05293 0.000001000.00000 RFO step: Lambda0=1.155085387D-04 Lambda=-5.48615893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03588289 RMS(Int)= 0.00121600 Iteration 2 RMS(Cart)= 0.00094213 RMS(Int)= 0.00063198 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00063198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 -0.01222 0.00000 -0.04127 -0.04099 2.58647 R2 3.99512 -0.00182 0.00000 0.01580 0.01569 4.01082 R3 2.07807 -0.00100 0.00000 -0.00229 -0.00229 2.07578 R4 2.08054 -0.00042 0.00000 -0.00149 -0.00149 2.07905 R5 2.67972 -0.02568 0.00000 -0.02981 -0.02957 2.65015 R6 2.08674 -0.00298 0.00000 -0.00653 -0.00653 2.08021 R7 2.64386 -0.02270 0.00000 -0.04212 -0.04215 2.60172 R8 2.08766 -0.00354 0.00000 -0.00533 -0.00533 2.08233 R9 4.04383 -0.00147 0.00000 0.17183 0.17132 4.21515 R10 2.08181 -0.00292 0.00000 -0.00507 -0.00507 2.07674 R11 2.08511 -0.00271 0.00000 -0.00484 -0.00405 2.08106 R12 4.58301 -0.00155 0.00000 0.12959 0.13026 4.71327 R13 2.63383 -0.01608 0.00000 -0.03735 -0.03757 2.59626 R14 2.08278 -0.00181 0.00000 -0.00408 -0.00436 2.07843 R15 2.08207 -0.00223 0.00000 -0.00581 -0.00682 2.07525 R16 2.07877 -0.00034 0.00000 0.00041 0.00041 2.07918 R17 2.07981 -0.00061 0.00000 -0.00065 -0.00065 2.07916 R18 4.46129 -0.00121 0.00000 -0.01196 -0.01200 4.44929 A1 1.71692 0.00171 0.00000 0.02279 0.02319 1.74011 A2 2.09863 0.00028 0.00000 -0.01140 -0.01143 2.08720 A3 2.11457 -0.00101 0.00000 0.00575 0.00566 2.12023 A4 1.77852 -0.00192 0.00000 -0.03237 -0.03250 1.74602 A5 1.56292 0.00071 0.00000 0.00696 0.00665 1.56957 A6 2.00045 0.00048 0.00000 0.00674 0.00680 2.00726 A7 2.11168 0.00043 0.00000 0.00569 0.00600 2.11768 A8 2.08507 0.00077 0.00000 0.00748 0.00651 2.09159 A9 2.06956 -0.00094 0.00000 -0.00253 -0.00356 2.06600 A10 2.11537 0.00118 0.00000 0.02224 0.02149 2.13685 A11 2.06468 -0.00074 0.00000 -0.01000 -0.01158 2.05310 A12 2.08556 -0.00016 0.00000 0.00413 0.00258 2.08814 A13 1.72304 0.00174 0.00000 -0.01486 -0.01484 1.70820 A14 2.10406 -0.00106 0.00000 0.00026 -0.00033 2.10373 A15 2.11512 -0.00024 0.00000 0.01727 0.01439 2.12951 A16 1.56642 0.00153 0.00000 0.01228 0.01157 1.57799 A17 1.74479 -0.00019 0.00000 0.02085 0.02107 1.76586 A18 1.57502 -0.00016 0.00000 -0.09064 -0.08986 1.48516 A19 2.00020 0.00077 0.00000 0.01429 0.01369 2.01388 A20 1.44549 -0.00011 0.00000 0.01292 0.01375 1.45924 A21 2.03253 -0.00037 0.00000 -0.11041 -0.10962 1.92291 A22 1.90292 -0.00082 0.00000 -0.00530 -0.00575 1.89716 A23 1.58941 0.00034 0.00000 -0.01173 -0.01133 1.57808 A24 1.58474 0.00064 0.00000 0.01862 0.01842 1.60316 A25 2.09448 -0.00014 0.00000 0.01760 0.01790 2.11238 A26 2.09633 -0.00012 0.00000 -0.01048 -0.01014 2.08619 A27 2.01095 0.00024 0.00000 -0.00827 -0.00875 2.00220 A28 1.94151 -0.00529 0.00000 -0.00484 -0.00512 1.93639 A29 1.59544 0.00236 0.00000 0.01448 0.01444 1.60988 A30 1.55946 0.00215 0.00000 0.00152 0.00170 1.56117 A31 2.08402 -0.00005 0.00000 0.01001 0.01014 2.09416 A32 2.09851 0.00048 0.00000 -0.00608 -0.00620 2.09231 A33 2.00987 0.00008 0.00000 -0.00954 -0.00960 2.00027 A34 1.39092 0.00033 0.00000 0.09826 0.09950 1.49043 A35 1.08051 -0.00006 0.00000 0.02704 0.02633 1.10684 A36 1.38309 -0.00058 0.00000 -0.00242 -0.00326 1.37983 D1 -1.04690 -0.00276 0.00000 -0.01007 -0.01025 -1.05715 D2 1.89553 -0.00136 0.00000 0.05171 0.05178 1.94732 D3 -2.95092 -0.00167 0.00000 0.01801 0.01782 -2.93310 D4 -0.00849 -0.00027 0.00000 0.07978 0.07986 0.07137 D5 0.60365 -0.00106 0.00000 0.01340 0.01340 0.61705 D6 -2.73710 0.00034 0.00000 0.07517 0.07544 -2.66167 D7 0.94547 -0.00119 0.00000 0.00278 0.00311 0.94859 D8 -1.19162 -0.00079 0.00000 -0.01386 -0.01360 -1.20523 D9 3.08183 -0.00092 0.00000 -0.00434 -0.00410 3.07773 D10 3.10018 -0.00090 0.00000 -0.01165 -0.01158 3.08860 D11 0.96308 -0.00050 0.00000 -0.02830 -0.02830 0.93478 D12 -1.04665 -0.00063 0.00000 -0.01877 -0.01879 -1.06544 D13 -1.17428 -0.00041 0.00000 -0.00605 -0.00602 -1.18030 D14 2.97181 -0.00002 0.00000 -0.02270 -0.02274 2.94907 D15 0.96208 -0.00015 0.00000 -0.01317 -0.01324 0.94884 D16 -0.01253 -0.00036 0.00000 -0.01623 -0.01597 -0.02850 D17 2.92765 0.00121 0.00000 0.07677 0.07664 3.00428 D18 -2.95669 -0.00194 0.00000 -0.07858 -0.07823 -3.03492 D19 -0.01651 -0.00036 0.00000 0.01442 0.01438 -0.00213 D20 1.05310 0.00152 0.00000 -0.01859 -0.01826 1.03484 D21 2.92226 0.00208 0.00000 -0.00314 -0.00275 2.91950 D22 -0.61572 0.00066 0.00000 0.09468 0.09516 -0.52057 D23 1.49972 0.00120 0.00000 -0.02550 -0.02568 1.47404 D24 -1.88471 -0.00002 0.00000 -0.11113 -0.11113 -1.99583 D25 -0.01555 0.00055 0.00000 -0.09568 -0.09562 -0.11117 D26 2.72965 -0.00087 0.00000 0.00215 0.00229 2.73194 D27 -1.43809 -0.00033 0.00000 -0.11804 -0.11855 -1.55664 D28 -0.88086 -0.00012 0.00000 0.03499 0.03427 -0.84659 D29 1.25502 -0.00033 0.00000 0.04788 0.04760 1.30263 D30 -3.01680 -0.00006 0.00000 0.03982 0.03895 -2.97785 D31 -3.03300 0.00051 0.00000 0.03310 0.03310 -2.99990 D32 -0.89712 0.00031 0.00000 0.04599 0.04643 -0.85068 D33 1.11425 0.00057 0.00000 0.03794 0.03778 1.15202 D34 1.24213 -0.00022 0.00000 0.03450 0.03507 1.27721 D35 -2.90517 -0.00042 0.00000 0.04739 0.04841 -2.85676 D36 -0.89381 -0.00016 0.00000 0.03933 0.03975 -0.85405 D37 2.13031 0.00163 0.00000 -0.09115 -0.09047 2.03983 D38 -1.38565 -0.00009 0.00000 -0.00183 -0.00028 -1.38593 D39 0.25953 0.00000 0.00000 -0.03321 -0.03156 0.22797 D40 -1.92022 -0.00105 0.00000 0.04904 0.04894 -1.87127 D41 2.25359 0.00024 0.00000 0.05165 0.05182 2.30541 D42 0.26470 -0.00053 0.00000 0.03852 0.03817 0.30287 D43 -0.03613 -0.00039 0.00000 -0.01567 -0.01534 -0.05147 D44 1.78674 -0.00102 0.00000 0.00491 0.00515 1.79189 D45 -1.82103 0.00023 0.00000 -0.01110 -0.01083 -1.83186 D46 -1.83069 -0.00019 0.00000 -0.00596 -0.00581 -1.83650 D47 -0.00781 -0.00082 0.00000 0.01462 0.01468 0.00686 D48 2.66760 0.00043 0.00000 -0.00139 -0.00130 2.66630 D49 1.75347 -0.00020 0.00000 -0.00095 -0.00105 1.75242 D50 -2.70684 -0.00083 0.00000 0.01963 0.01944 -2.68740 D51 -0.03143 0.00042 0.00000 0.00361 0.00347 -0.02797 D52 1.96852 -0.00080 0.00000 -0.00909 -0.00951 1.95901 D53 -1.59498 -0.00087 0.00000 -0.01481 -0.01481 -1.60978 D54 -1.58616 0.00028 0.00000 -0.01498 -0.01605 -1.60220 D55 1.97782 0.00037 0.00000 -0.01655 -0.01813 1.95969 D56 -0.81960 -0.00008 0.00000 0.00398 0.00595 -0.81365 Item Value Threshold Converged? Maximum Force 0.025676 0.000450 NO RMS Force 0.003979 0.000300 NO Maximum Displacement 0.160280 0.001800 NO RMS Displacement 0.036187 0.001200 NO Predicted change in Energy=-2.558392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296620 0.312101 1.938237 2 6 0 -1.066067 0.189991 1.977067 3 6 0 -1.900366 1.316864 1.948337 4 6 0 -1.405604 2.601181 1.913218 5 6 0 -0.245986 2.430073 0.015481 6 6 0 0.515093 1.287371 0.065849 7 1 0 0.916179 -0.578049 1.763935 8 1 0 0.812816 1.148500 2.432597 9 1 0 -1.529132 -0.805791 1.901267 10 1 0 -2.984635 1.147621 1.848591 11 1 0 -2.066929 3.448185 1.683107 12 1 0 -0.439074 2.867103 2.369134 13 1 0 0.197869 0.390562 -0.487021 14 1 0 1.598993 1.357987 0.241108 15 1 0 -1.178385 2.465069 -0.566833 16 1 0 0.231218 3.405813 0.177335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368699 0.000000 3 C 2.415864 1.402399 0.000000 4 C 2.852732 2.435816 1.376769 0.000000 5 C 2.911566 3.088417 2.777074 2.230560 0.000000 6 C 2.122432 2.712391 3.062527 2.971186 1.373880 7 H 1.098454 2.136494 3.399650 3.939602 3.668312 8 H 1.100188 2.157881 2.761198 2.702115 2.933588 9 H 2.141126 1.100798 2.155387 3.409232 3.958973 10 H 3.387147 2.148130 1.101922 2.147173 3.536266 11 H 3.935287 3.421106 2.154210 1.098962 2.670836 12 H 2.693502 2.777367 2.171563 1.101252 2.401658 13 H 2.428535 2.776597 3.345383 3.635809 2.146886 14 H 2.381238 3.388261 3.893820 3.656376 2.145745 15 H 3.617497 3.414678 2.857571 2.494154 1.099856 16 H 3.560352 3.906852 3.470419 2.517918 1.098175 6 7 8 9 10 6 C 0.000000 7 H 2.554243 0.000000 8 H 2.389440 1.854391 0.000000 9 H 3.453830 2.459729 3.096173 0.000000 10 H 3.930114 4.266316 3.842096 2.436613 0.000000 11 H 3.735168 5.011589 3.760748 4.293383 2.482371 12 H 2.951459 3.751272 2.127170 3.859699 3.115681 13 H 1.100255 2.553620 3.078441 3.180834 4.019521 14 H 1.100246 2.556066 2.337645 4.150087 4.861882 15 H 2.157575 4.368094 3.833382 4.112550 3.291274 16 H 2.140283 4.342537 3.243443 4.879383 4.270157 11 12 13 14 15 11 H 0.000000 12 H 1.859625 0.000000 13 H 4.380391 3.833610 0.000000 14 H 4.459515 3.310535 1.851818 0.000000 15 H 2.611180 3.054196 2.490788 3.097132 0.000000 16 H 2.747840 2.354460 3.087753 2.463426 1.850882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247992 1.432397 0.520983 2 6 0 1.174050 0.828709 -0.286056 3 6 0 1.325880 -0.565305 -0.305902 4 6 0 0.584766 -1.400307 0.499712 5 6 0 -1.438858 -0.817027 -0.235221 6 6 0 -1.524153 0.554133 -0.249000 7 1 0 0.013306 2.495669 0.376155 8 1 0 0.009620 1.035236 1.518909 9 1 0 1.725770 1.425624 -1.028386 10 1 0 1.992776 -0.995956 -1.070116 11 1 0 0.572658 -2.484282 0.319242 12 1 0 0.214305 -1.081817 1.486667 13 1 0 -1.433855 1.101198 -1.199330 14 1 0 -2.106257 1.074929 0.525899 15 1 0 -1.274197 -1.384203 -1.163058 16 1 0 -1.932188 -1.381997 0.566916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3532580 3.7525697 2.4009482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6560176680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994507 -0.004190 -0.004022 -0.104512 Ang= -12.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112025911786 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004051797 -0.006995621 0.009714071 2 6 -0.000879052 -0.001968827 0.002248097 3 6 -0.002639580 0.013965877 0.004211152 4 6 -0.003423567 -0.008080122 0.000342908 5 6 0.006875797 -0.004004206 -0.008270700 6 6 0.000026943 0.009295458 -0.014278985 7 1 0.001607241 -0.000517167 0.000721003 8 1 0.000600253 0.001824208 -0.003177191 9 1 -0.000957328 -0.000428509 -0.002878423 10 1 -0.000298360 0.000354159 -0.002741676 11 1 0.000605245 -0.000799048 0.001181633 12 1 -0.000886300 -0.000648238 -0.002518699 13 1 -0.001222552 -0.001350461 0.003076603 14 1 0.000227749 -0.000576443 0.002653918 15 1 -0.001340953 -0.001258892 0.004779392 16 1 -0.002347333 0.001187831 0.004936897 ------------------------------------------------------------------- Cartesian Forces: Max 0.014278985 RMS 0.004587703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009604758 RMS 0.001771428 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06024 0.00309 0.00625 0.01953 0.02231 Eigenvalues --- 0.02293 0.02704 0.03955 0.04916 0.05107 Eigenvalues --- 0.05303 0.05569 0.06241 0.06448 0.06953 Eigenvalues --- 0.07466 0.07623 0.08475 0.08824 0.08850 Eigenvalues --- 0.10290 0.10636 0.11427 0.15948 0.16043 Eigenvalues --- 0.17956 0.20009 0.27929 0.30980 0.32123 Eigenvalues --- 0.32628 0.32725 0.32761 0.33133 0.33321 Eigenvalues --- 0.33532 0.33599 0.34297 0.38623 0.48262 Eigenvalues --- 0.50876 0.614531000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R2 R9 R18 D5 1 0.45623 0.44064 0.42740 0.33569 -0.18270 D6 D45 D51 D48 A30 1 -0.18014 0.17445 0.12866 0.11781 -0.11587 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04683 -0.10958 0.00673 -0.06024 2 R2 -0.10978 0.44064 -0.00150 0.00309 3 R3 0.01009 -0.00827 -0.00056 0.00625 4 R4 0.01116 -0.01451 -0.00076 0.01953 5 R5 -0.04458 0.11064 -0.00076 0.02231 6 R6 -0.00203 0.00143 -0.00011 0.02293 7 R7 0.05655 -0.02039 0.00093 0.02704 8 R8 -0.00226 0.01159 -0.00075 0.03955 9 R9 -0.14528 0.42740 -0.00137 0.04916 10 R10 0.00998 0.01193 0.00107 0.05107 11 R11 0.01497 -0.00080 -0.00080 0.05303 12 R12 0.17989 0.45623 0.00142 0.05569 13 R13 0.07841 -0.08814 0.00103 0.06241 14 R14 0.01267 -0.00650 -0.00116 0.06448 15 R15 0.00073 0.00838 0.00105 0.06953 16 R16 0.01255 -0.00722 -0.00135 0.07466 17 R17 0.01221 -0.00859 -0.00162 0.07623 18 R18 0.27672 0.33569 0.00110 0.08475 19 A1 0.07039 -0.05718 0.00129 0.08824 20 A2 -0.02662 0.02199 -0.00021 0.08850 21 A3 -0.04427 0.03606 -0.00300 0.10290 22 A4 -0.00730 -0.08085 0.00236 0.10636 23 A5 0.12711 -0.06653 0.00082 0.11427 24 A6 -0.00382 0.02232 0.00021 0.15948 25 A7 -0.01151 0.01595 0.00019 0.16043 26 A8 -0.01019 0.00683 -0.00108 0.17956 27 A9 0.02378 -0.02228 0.00277 0.20009 28 A10 -0.00177 0.00975 0.00155 0.27929 29 A11 0.01969 -0.02187 0.00332 0.30980 30 A12 -0.01654 0.01445 -0.00539 0.32123 31 A13 0.07791 -0.07541 -0.00123 0.32628 32 A14 -0.03080 0.00263 0.00174 0.32725 33 A15 -0.02939 0.02180 0.00251 0.32761 34 A16 0.09613 -0.05806 -0.00013 0.33133 35 A17 -0.03714 -0.00855 -0.00382 0.33321 36 A18 0.15788 -0.00192 -0.00076 0.33532 37 A19 0.00347 0.00176 0.00158 0.33599 38 A20 -0.04614 0.02035 0.00436 0.34297 39 A21 0.13620 -0.05055 -0.00397 0.38623 40 A22 -0.02865 -0.00708 0.00154 0.48262 41 A23 0.16388 0.04064 -0.01187 0.50876 42 A24 0.06257 -0.03884 -0.00222 0.61453 43 A25 -0.01288 0.02153 0.000001000.00000 44 A26 -0.04790 0.01516 0.000001000.00000 45 A27 -0.02146 -0.03729 0.000001000.00000 46 A28 0.02839 -0.01964 0.000001000.00000 47 A29 0.11215 -0.06081 0.000001000.00000 48 A30 0.05543 -0.11587 0.000001000.00000 49 A31 -0.04222 0.03870 0.000001000.00000 50 A32 -0.03671 0.04566 0.000001000.00000 51 A33 -0.00979 0.00331 0.000001000.00000 52 A34 -0.13915 0.00792 0.000001000.00000 53 A35 -0.14754 0.00860 0.000001000.00000 54 A36 -0.03353 0.03703 0.000001000.00000 55 D1 0.07192 -0.07540 0.000001000.00000 56 D2 0.09172 -0.07284 0.000001000.00000 57 D3 0.04455 0.05121 0.000001000.00000 58 D4 0.06435 0.05377 0.000001000.00000 59 D5 0.25811 -0.18270 0.000001000.00000 60 D6 0.27790 -0.18014 0.000001000.00000 61 D7 -0.06752 0.01201 0.000001000.00000 62 D8 -0.08339 0.00431 0.000001000.00000 63 D9 -0.07655 0.00591 0.000001000.00000 64 D10 -0.07564 -0.00845 0.000001000.00000 65 D11 -0.09151 -0.01615 0.000001000.00000 66 D12 -0.08468 -0.01454 0.000001000.00000 67 D13 -0.05530 -0.00539 0.000001000.00000 68 D14 -0.07117 -0.01309 0.000001000.00000 69 D15 -0.06433 -0.01149 0.000001000.00000 70 D16 0.00571 0.02162 0.000001000.00000 71 D17 0.01938 0.04712 0.000001000.00000 72 D18 -0.01126 0.01693 0.000001000.00000 73 D19 0.00241 0.04242 0.000001000.00000 74 D20 -0.03739 0.05495 0.000001000.00000 75 D21 -0.04085 -0.00465 0.000001000.00000 76 D22 -0.26945 0.10141 0.000001000.00000 77 D23 -0.04632 0.00633 0.000001000.00000 78 D24 -0.05352 0.03115 0.000001000.00000 79 D25 -0.05699 -0.02845 0.000001000.00000 80 D26 -0.28559 0.07761 0.000001000.00000 81 D27 -0.06246 -0.01747 0.000001000.00000 82 D28 0.00281 -0.04866 0.000001000.00000 83 D29 0.04934 -0.01040 0.000001000.00000 84 D30 0.03569 -0.04703 0.000001000.00000 85 D31 0.02096 -0.02421 0.000001000.00000 86 D32 0.06748 0.01405 0.000001000.00000 87 D33 0.05384 -0.02258 0.000001000.00000 88 D34 -0.01078 -0.02568 0.000001000.00000 89 D35 0.03575 0.01257 0.000001000.00000 90 D36 0.02210 -0.02405 0.000001000.00000 91 D37 0.16313 -0.10931 0.000001000.00000 92 D38 -0.05967 -0.00841 0.000001000.00000 93 D39 -0.04560 -0.00868 0.000001000.00000 94 D40 0.01122 0.02308 0.000001000.00000 95 D41 0.05169 0.01429 0.000001000.00000 96 D42 0.05803 0.00756 0.000001000.00000 97 D43 0.03992 0.03848 0.000001000.00000 98 D44 0.18023 -0.03176 0.000001000.00000 99 D45 -0.03020 0.17445 0.000001000.00000 100 D46 -0.14081 -0.01816 0.000001000.00000 101 D47 -0.00051 -0.08840 0.000001000.00000 102 D48 -0.21093 0.11781 0.000001000.00000 103 D49 0.07582 -0.00731 0.000001000.00000 104 D50 0.21613 -0.07755 0.000001000.00000 105 D51 0.00570 0.12866 0.000001000.00000 106 D52 0.06952 0.02355 0.000001000.00000 107 D53 -0.14389 0.02498 0.000001000.00000 108 D54 -0.01316 0.00478 0.000001000.00000 109 D55 0.18770 0.00142 0.000001000.00000 110 D56 0.09174 -0.04254 0.000001000.00000 RFO step: Lambda0=7.422406418D-04 Lambda=-1.64955110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02844318 RMS(Int)= 0.00075910 Iteration 2 RMS(Cart)= 0.00057862 RMS(Int)= 0.00034638 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58647 0.00540 0.00000 0.01792 0.01799 2.60445 R2 4.01082 0.00773 0.00000 -0.00699 -0.00690 4.00391 R3 2.07578 0.00121 0.00000 0.00128 0.00128 2.07706 R4 2.07905 0.00024 0.00000 0.00107 0.00107 2.08013 R5 2.65015 0.00570 0.00000 -0.00870 -0.00869 2.64146 R6 2.08021 0.00099 0.00000 0.00082 0.00082 2.08103 R7 2.60172 -0.00960 0.00000 -0.00439 -0.00445 2.59727 R8 2.08233 0.00049 0.00000 -0.00096 -0.00096 2.08137 R9 4.21515 0.00285 0.00000 -0.11369 -0.11430 4.10085 R10 2.07674 -0.00123 0.00000 -0.00205 -0.00205 2.07469 R11 2.08106 -0.00124 0.00000 -0.00206 -0.00186 2.07920 R12 4.71327 -0.00097 0.00000 -0.11311 -0.11290 4.60037 R13 2.59626 -0.00322 0.00000 0.00636 0.00635 2.60261 R14 2.07843 -0.00066 0.00000 -0.00058 -0.00037 2.07806 R15 2.07525 0.00058 0.00000 0.00230 0.00176 2.07701 R16 2.07918 -0.00009 0.00000 -0.00022 -0.00022 2.07896 R17 2.07916 0.00061 0.00000 0.00072 0.00072 2.07989 R18 4.44929 -0.00065 0.00000 -0.02910 -0.02880 4.42048 A1 1.74011 -0.00228 0.00000 -0.00435 -0.00433 1.73578 A2 2.08720 0.00145 0.00000 0.00462 0.00447 2.09167 A3 2.12023 -0.00003 0.00000 -0.00345 -0.00339 2.11684 A4 1.74602 0.00103 0.00000 0.01971 0.01982 1.76583 A5 1.56957 -0.00124 0.00000 -0.00729 -0.00747 1.56211 A6 2.00726 -0.00045 0.00000 -0.00444 -0.00439 2.00286 A7 2.11768 0.00010 0.00000 -0.00122 -0.00111 2.11657 A8 2.09159 0.00048 0.00000 -0.00144 -0.00170 2.08989 A9 2.06600 -0.00067 0.00000 -0.00098 -0.00127 2.06473 A10 2.13685 0.00001 0.00000 -0.01449 -0.01474 2.12211 A11 2.05310 0.00056 0.00000 0.00906 0.00858 2.06167 A12 2.08814 -0.00065 0.00000 0.00069 0.00026 2.08840 A13 1.70820 0.00114 0.00000 0.01181 0.01188 1.72008 A14 2.10373 -0.00111 0.00000 -0.00392 -0.00426 2.09946 A15 2.12951 0.00092 0.00000 -0.00667 -0.00735 2.12216 A16 1.57799 0.00057 0.00000 -0.01903 -0.01949 1.55850 A17 1.76586 -0.00005 0.00000 0.00376 0.00366 1.76952 A18 1.48516 -0.00056 0.00000 0.04350 0.04357 1.52873 A19 2.01388 0.00007 0.00000 -0.00627 -0.00717 2.00671 A20 1.45924 0.00009 0.00000 0.01640 0.01703 1.47627 A21 1.92291 -0.00056 0.00000 0.06275 0.06250 1.98541 A22 1.89716 0.00125 0.00000 0.00754 0.00717 1.90434 A23 1.57808 -0.00174 0.00000 -0.00582 -0.00563 1.57245 A24 1.60316 -0.00127 0.00000 -0.02499 -0.02504 1.57812 A25 2.11238 0.00035 0.00000 -0.01118 -0.01084 2.10154 A26 2.08619 0.00026 0.00000 0.00901 0.00908 2.09528 A27 2.00220 0.00007 0.00000 0.01234 0.01179 2.01398 A28 1.93639 -0.00045 0.00000 -0.00600 -0.00647 1.92992 A29 1.60988 -0.00065 0.00000 -0.01476 -0.01462 1.59527 A30 1.56117 -0.00180 0.00000 0.01083 0.01102 1.57219 A31 2.09416 0.00029 0.00000 -0.00148 -0.00147 2.09270 A32 2.09231 0.00099 0.00000 0.00048 0.00042 2.09273 A33 2.00027 0.00002 0.00000 0.00629 0.00631 2.00658 A34 1.49043 0.00079 0.00000 -0.06198 -0.06199 1.42844 A35 1.10684 0.00179 0.00000 -0.00586 -0.00639 1.10046 A36 1.37983 0.00071 0.00000 0.00363 0.00297 1.38280 D1 -1.05715 0.00050 0.00000 0.00840 0.00868 -1.04847 D2 1.94732 -0.00031 0.00000 -0.02301 -0.02285 1.92447 D3 -2.93310 0.00022 0.00000 -0.01416 -0.01404 -2.94713 D4 0.07137 -0.00059 0.00000 -0.04558 -0.04557 0.02580 D5 0.61705 -0.00244 0.00000 -0.00388 -0.00374 0.61332 D6 -2.66167 -0.00325 0.00000 -0.03529 -0.03527 -2.69693 D7 0.94859 -0.00101 0.00000 -0.03717 -0.03695 0.91163 D8 -1.20523 -0.00088 0.00000 -0.02658 -0.02657 -1.23179 D9 3.07773 -0.00083 0.00000 -0.03319 -0.03310 3.04463 D10 3.08860 0.00013 0.00000 -0.02742 -0.02724 3.06136 D11 0.93478 0.00025 0.00000 -0.01683 -0.01685 0.91793 D12 -1.06544 0.00031 0.00000 -0.02344 -0.02338 -1.08882 D13 -1.18030 -0.00049 0.00000 -0.03173 -0.03161 -1.21191 D14 2.94907 -0.00036 0.00000 -0.02115 -0.02122 2.92785 D15 0.94884 -0.00031 0.00000 -0.02775 -0.02775 0.92109 D16 -0.02850 0.00020 0.00000 0.01403 0.01414 -0.01437 D17 3.00428 -0.00067 0.00000 -0.03628 -0.03646 2.96782 D18 -3.03492 0.00091 0.00000 0.04503 0.04526 -2.98966 D19 -0.00213 0.00004 0.00000 -0.00528 -0.00534 -0.00747 D20 1.03484 0.00026 0.00000 0.01192 0.01199 1.04683 D21 2.91950 0.00059 0.00000 0.02300 0.02286 2.94236 D22 -0.52057 0.00010 0.00000 -0.04619 -0.04597 -0.56654 D23 1.47404 0.00007 0.00000 0.01497 0.01429 1.48833 D24 -1.99583 0.00107 0.00000 0.06274 0.06287 -1.93297 D25 -0.11117 0.00140 0.00000 0.07382 0.07374 -0.03744 D26 2.73194 0.00091 0.00000 0.00463 0.00490 2.73685 D27 -1.55664 0.00089 0.00000 0.06578 0.06517 -1.49147 D28 -0.84659 -0.00107 0.00000 -0.04964 -0.04998 -0.89657 D29 1.30263 -0.00112 0.00000 -0.06236 -0.06239 1.24024 D30 -2.97785 -0.00114 0.00000 -0.05081 -0.05109 -3.02894 D31 -2.99990 -0.00026 0.00000 -0.05046 -0.05053 -3.05043 D32 -0.85068 -0.00030 0.00000 -0.06318 -0.06294 -0.91362 D33 1.15202 -0.00032 0.00000 -0.05163 -0.05164 1.10039 D34 1.27721 -0.00023 0.00000 -0.05180 -0.05158 1.22562 D35 -2.85676 -0.00027 0.00000 -0.06452 -0.06399 -2.92076 D36 -0.85405 -0.00029 0.00000 -0.05297 -0.05269 -0.90675 D37 2.03983 0.00123 0.00000 0.06346 0.06348 2.10331 D38 -1.38593 0.00056 0.00000 -0.00203 -0.00147 -1.38740 D39 0.22797 0.00041 0.00000 0.04557 0.04680 0.27477 D40 -1.87127 -0.00148 0.00000 -0.06102 -0.06090 -1.93217 D41 2.30541 -0.00029 0.00000 -0.05851 -0.05788 2.24753 D42 0.30287 -0.00037 0.00000 -0.06049 -0.06142 0.24145 D43 -0.05147 -0.00125 0.00000 0.04266 0.04275 -0.00873 D44 1.79189 -0.00223 0.00000 0.01867 0.01877 1.81066 D45 -1.83186 0.00082 0.00000 0.03276 0.03297 -1.79890 D46 -1.83650 -0.00009 0.00000 0.05013 0.05012 -1.78638 D47 0.00686 -0.00107 0.00000 0.02614 0.02614 0.03301 D48 2.66630 0.00198 0.00000 0.04023 0.04034 2.70664 D49 1.75242 -0.00188 0.00000 0.02086 0.02061 1.77303 D50 -2.68740 -0.00287 0.00000 -0.00313 -0.00337 -2.69077 D51 -0.02797 0.00019 0.00000 0.01095 0.01083 -0.01714 D52 1.95901 0.00045 0.00000 0.00237 0.00221 1.96122 D53 -1.60978 0.00220 0.00000 0.02989 0.03010 -1.57968 D54 -1.60220 -0.00090 0.00000 0.02530 0.02518 -1.57702 D55 1.95969 -0.00265 0.00000 0.00358 0.00265 1.96235 D56 -0.81365 -0.00092 0.00000 -0.03657 -0.03529 -0.84894 Item Value Threshold Converged? Maximum Force 0.009605 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.121368 0.001800 NO RMS Displacement 0.028432 0.001200 NO Predicted change in Energy=-5.466107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299709 0.307973 1.937568 2 6 0 -1.073500 0.196435 1.974185 3 6 0 -1.894401 1.327366 1.943116 4 6 0 -1.369689 2.596638 1.891722 5 6 0 -0.275441 2.418226 0.026240 6 6 0 0.519170 1.294404 0.075306 7 1 0 0.917153 -0.587314 1.778458 8 1 0 0.818660 1.144115 2.430740 9 1 0 -1.544233 -0.793451 1.868118 10 1 0 -2.977240 1.179347 1.806491 11 1 0 -2.019220 3.456228 1.680645 12 1 0 -0.413065 2.844870 2.375287 13 1 0 0.220628 0.387340 -0.470969 14 1 0 1.600592 1.394373 0.253962 15 1 0 -1.223504 2.405701 -0.530784 16 1 0 0.166993 3.412328 0.181325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378217 0.000000 3 C 2.419362 1.397802 0.000000 4 C 2.833192 2.419814 1.374414 0.000000 5 C 2.904675 3.060677 2.735949 2.170077 0.000000 6 C 2.118780 2.710696 3.052069 2.926255 1.377240 7 H 1.099133 2.148318 3.405576 3.921737 3.677746 8 H 1.100755 2.164904 2.762619 2.681275 2.932923 9 H 2.148972 1.101233 2.150839 3.394661 3.913722 10 H 3.393356 2.149062 1.101416 2.144807 3.464655 11 H 3.918539 3.406876 2.148610 1.097879 2.618257 12 H 2.671233 2.758852 2.164242 1.100265 2.391440 13 H 2.411141 2.773082 3.344368 3.604499 2.148906 14 H 2.388952 3.397792 3.882359 3.598648 2.149333 15 H 3.579581 3.343386 2.780843 2.434413 1.099662 16 H 3.569177 3.885246 3.420572 2.439713 1.099108 6 7 8 9 10 6 C 0.000000 7 H 2.569042 0.000000 8 H 2.379149 1.852840 0.000000 9 H 3.439615 2.471629 3.107084 0.000000 10 H 3.903220 4.276468 3.847050 2.439107 0.000000 11 H 3.700543 4.998208 3.736586 4.280249 2.473424 12 H 2.926246 3.729017 2.100664 3.843714 3.110062 13 H 1.100140 2.548532 3.057820 3.159166 4.005054 14 H 1.100629 2.591961 2.326459 4.157163 4.838712 15 H 2.153890 4.344324 3.812173 4.011506 3.168973 16 H 2.149621 4.371580 3.260265 4.843774 4.184922 11 12 13 14 15 11 H 0.000000 12 H 1.853650 0.000000 13 H 4.366283 3.813422 0.000000 14 H 4.403375 3.264778 1.855786 0.000000 15 H 2.574333 3.048759 2.482514 3.100666 0.000000 16 H 2.651304 2.339219 3.094982 2.476414 1.858462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295288 1.430741 0.513673 2 6 0 1.204282 0.777127 -0.290070 3 6 0 1.297748 -0.617540 -0.294371 4 6 0 0.501520 -1.394935 0.512285 5 6 0 -1.433307 -0.775058 -0.250231 6 6 0 -1.500285 0.600543 -0.245220 7 1 0 0.110927 2.504699 0.369734 8 1 0 0.038012 1.048833 1.513481 9 1 0 1.759421 1.339954 -1.056727 10 1 0 1.917822 -1.093968 -1.070025 11 1 0 0.455327 -2.481625 0.362923 12 1 0 0.170662 -1.047610 1.502477 13 1 0 -1.391821 1.158361 -1.187231 14 1 0 -2.073129 1.119177 0.538522 15 1 0 -1.240980 -1.319566 -1.186061 16 1 0 -1.937721 -1.353531 0.536518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730226 3.8175773 2.4379693 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0403787280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.003068 0.002537 0.017429 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111603321593 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123055 -0.003914144 0.005589502 2 6 0.004050050 -0.003790921 0.000574754 3 6 -0.003699339 0.003681985 0.001046799 4 6 -0.001014835 0.001735630 0.001991998 5 6 0.002508358 -0.001569897 -0.003315679 6 6 0.001207268 0.003890285 -0.007544642 7 1 0.000355405 0.000065138 0.000059715 8 1 0.000181814 0.000735074 -0.001668280 9 1 -0.000200333 -0.000424367 -0.001052988 10 1 -0.000701540 -0.000141429 -0.000758858 11 1 -0.000058875 0.000450040 0.000059799 12 1 0.000326553 0.000070342 -0.001255135 13 1 -0.000469808 -0.000754421 0.001647115 14 1 -0.000077947 -0.000394908 0.001195904 15 1 -0.000156461 -0.000012421 0.001515975 16 1 -0.001127256 0.000374014 0.001914020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007544642 RMS 0.002183445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005842219 RMS 0.000837696 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05934 0.00267 0.00778 0.01946 0.02241 Eigenvalues --- 0.02312 0.02693 0.03941 0.04904 0.05091 Eigenvalues --- 0.05294 0.05644 0.06151 0.06450 0.07004 Eigenvalues --- 0.07308 0.07567 0.08450 0.08742 0.08872 Eigenvalues --- 0.10046 0.10566 0.11326 0.15869 0.15940 Eigenvalues --- 0.17889 0.20122 0.27811 0.30761 0.32004 Eigenvalues --- 0.32621 0.32714 0.32756 0.33132 0.33279 Eigenvalues --- 0.33532 0.33608 0.34240 0.38674 0.48329 Eigenvalues --- 0.51230 0.628821000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R18 D45 1 0.42276 0.41506 0.39952 0.26458 0.20824 D48 D5 D6 D51 D22 1 0.17661 -0.16142 -0.14465 0.14171 0.12765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04500 -0.10200 0.00451 -0.05934 2 R2 -0.10542 0.42276 0.00019 0.00267 3 R3 0.00984 -0.00688 0.00058 0.00778 4 R4 0.01093 -0.01369 -0.00009 0.01946 5 R5 -0.04269 0.10705 -0.00018 0.02241 6 R6 -0.00212 0.00209 0.00000 0.02312 7 R7 0.05701 -0.02564 0.00002 0.02693 8 R8 -0.00215 0.01169 -0.00040 0.03941 9 R9 -0.12758 0.41506 -0.00065 0.04904 10 R10 0.01009 0.01004 0.00039 0.05091 11 R11 0.01632 -0.00098 0.00004 0.05294 12 R12 0.19834 0.39952 -0.00039 0.05644 13 R13 0.07663 -0.08584 0.00003 0.06151 14 R14 0.01096 -0.00764 -0.00048 0.06450 15 R15 -0.00037 0.00810 0.00038 0.07004 16 R16 0.01249 -0.00699 -0.00047 0.07308 17 R17 0.01205 -0.00731 -0.00015 0.07567 18 R18 0.28171 0.26458 0.00055 0.08450 19 A1 0.06999 -0.04186 0.00063 0.08742 20 A2 -0.02761 0.01748 0.00033 0.08872 21 A3 -0.04316 0.03607 -0.00153 0.10046 22 A4 -0.01019 -0.07684 0.00098 0.10566 23 A5 0.12831 -0.06756 0.00066 0.11326 24 A6 -0.00469 0.02131 -0.00013 0.15869 25 A7 -0.01135 0.01996 0.00015 0.15940 26 A8 -0.00949 0.00529 -0.00054 0.17889 27 A9 0.02384 -0.02253 0.00038 0.20122 28 A10 -0.00033 0.01201 0.00028 0.27811 29 A11 0.01923 -0.02100 -0.00102 0.30761 30 A12 -0.01616 0.01459 -0.00237 0.32004 31 A13 0.07614 -0.07984 -0.00053 0.32621 32 A14 -0.03191 0.00421 0.00093 0.32714 33 A15 -0.03811 0.02435 0.00057 0.32756 34 A16 0.09928 -0.08100 -0.00015 0.33132 35 A17 -0.03734 0.02105 -0.00117 0.33279 36 A18 0.15535 -0.02963 -0.00018 0.33532 37 A19 0.00196 0.00427 0.00075 0.33608 38 A20 -0.04942 0.06354 0.00136 0.34240 39 A21 0.13095 -0.06938 -0.00132 0.38674 40 A22 -0.03070 -0.00222 -0.00308 0.48329 41 A23 0.16584 0.01765 -0.00163 0.51230 42 A24 0.06302 -0.05901 0.00489 0.62882 43 A25 -0.01095 0.02304 0.000001000.00000 44 A26 -0.04679 0.01825 0.000001000.00000 45 A27 -0.01989 -0.02635 0.000001000.00000 46 A28 0.02804 -0.02027 0.000001000.00000 47 A29 0.11359 -0.07012 0.000001000.00000 48 A30 0.05398 -0.09468 0.000001000.00000 49 A31 -0.04018 0.04174 0.000001000.00000 50 A32 -0.03597 0.03770 0.000001000.00000 51 A33 -0.01011 0.00111 0.000001000.00000 52 A34 -0.12915 0.01460 0.000001000.00000 53 A35 -0.14654 0.02820 0.000001000.00000 54 A36 -0.03249 0.03709 0.000001000.00000 55 D1 0.06961 -0.06280 0.000001000.00000 56 D2 0.09277 -0.04603 0.000001000.00000 57 D3 0.04581 0.05152 0.000001000.00000 58 D4 0.06897 0.06828 0.000001000.00000 59 D5 0.25660 -0.16142 0.000001000.00000 60 D6 0.27976 -0.14465 0.000001000.00000 61 D7 -0.06448 -0.04715 0.000001000.00000 62 D8 -0.08032 -0.05522 0.000001000.00000 63 D9 -0.07317 -0.05281 0.000001000.00000 64 D10 -0.07325 -0.06807 0.000001000.00000 65 D11 -0.08910 -0.07615 0.000001000.00000 66 D12 -0.08195 -0.07374 0.000001000.00000 67 D13 -0.05142 -0.06714 0.000001000.00000 68 D14 -0.06727 -0.07521 0.000001000.00000 69 D15 -0.06012 -0.07280 0.000001000.00000 70 D16 0.00476 0.02723 0.000001000.00000 71 D17 0.02305 0.06878 0.000001000.00000 72 D18 -0.01500 0.00816 0.000001000.00000 73 D19 0.00329 0.04971 0.000001000.00000 74 D20 -0.03666 0.04712 0.000001000.00000 75 D21 -0.04245 0.02086 0.000001000.00000 76 D22 -0.26171 0.12765 0.000001000.00000 77 D23 -0.04619 -0.00481 0.000001000.00000 78 D24 -0.05842 0.00813 0.000001000.00000 79 D25 -0.06420 -0.01813 0.000001000.00000 80 D26 -0.28347 0.08866 0.000001000.00000 81 D27 -0.06794 -0.04380 0.000001000.00000 82 D28 0.00631 -0.09090 0.000001000.00000 83 D29 0.05591 -0.05922 0.000001000.00000 84 D30 0.03782 -0.08573 0.000001000.00000 85 D31 0.02613 -0.07480 0.000001000.00000 86 D32 0.07572 -0.04311 0.000001000.00000 87 D33 0.05764 -0.06962 0.000001000.00000 88 D34 -0.00557 -0.07416 0.000001000.00000 89 D35 0.04402 -0.04247 0.000001000.00000 90 D36 0.02594 -0.06898 0.000001000.00000 91 D37 0.15653 -0.11230 0.000001000.00000 92 D38 -0.05804 -0.01110 0.000001000.00000 93 D39 -0.05011 0.03228 0.000001000.00000 94 D40 0.01723 -0.01936 0.000001000.00000 95 D41 0.05754 -0.02864 0.000001000.00000 96 D42 0.06409 -0.05442 0.000001000.00000 97 D43 0.03685 0.09440 0.000001000.00000 98 D44 0.17908 0.01359 0.000001000.00000 99 D45 -0.03172 0.20824 0.000001000.00000 100 D46 -0.14523 0.06277 0.000001000.00000 101 D47 -0.00299 -0.01804 0.000001000.00000 102 D48 -0.21379 0.17661 0.000001000.00000 103 D49 0.07283 0.02787 0.000001000.00000 104 D50 0.21507 -0.05294 0.000001000.00000 105 D51 0.00427 0.14171 0.000001000.00000 106 D52 0.06633 0.01419 0.000001000.00000 107 D53 -0.14837 0.05710 0.000001000.00000 108 D54 -0.01761 0.02927 0.000001000.00000 109 D55 0.18750 -0.01469 0.000001000.00000 110 D56 0.09584 -0.09699 0.000001000.00000 RFO step: Lambda0=3.414311797D-04 Lambda=-2.34703276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01112070 RMS(Int)= 0.00008493 Iteration 2 RMS(Cart)= 0.00008782 RMS(Int)= 0.00003568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60445 -0.00027 0.00000 0.00421 0.00421 2.60866 R2 4.00391 0.00441 0.00000 -0.01335 -0.01335 3.99056 R3 2.07706 0.00014 0.00000 0.00006 0.00006 2.07712 R4 2.08013 -0.00010 0.00000 0.00042 0.00042 2.08055 R5 2.64146 0.00584 0.00000 0.00019 0.00022 2.64168 R6 2.08103 0.00057 0.00000 0.00039 0.00039 2.08141 R7 2.59727 0.00128 0.00000 0.00457 0.00460 2.60187 R8 2.08137 0.00080 0.00000 0.00035 0.00035 2.08172 R9 4.10085 0.00166 0.00000 -0.02718 -0.02725 4.07361 R10 2.07469 0.00038 0.00000 0.00035 0.00035 2.07504 R11 2.07920 0.00003 0.00000 0.00014 0.00015 2.07935 R12 4.60037 0.00016 0.00000 -0.01680 -0.01679 4.58358 R13 2.60261 0.00013 0.00000 0.00434 0.00431 2.60692 R14 2.07806 -0.00044 0.00000 0.00050 0.00051 2.07857 R15 2.07701 0.00029 0.00000 0.00087 0.00089 2.07790 R16 2.07896 -0.00007 0.00000 0.00020 0.00020 2.07916 R17 2.07989 0.00008 0.00000 0.00020 0.00020 2.08008 R18 4.42048 -0.00034 0.00000 -0.00193 -0.00191 4.41857 A1 1.73578 -0.00040 0.00000 -0.00213 -0.00216 1.73362 A2 2.09167 0.00018 0.00000 0.00162 0.00164 2.09331 A3 2.11684 0.00035 0.00000 -0.00163 -0.00165 2.11519 A4 1.76583 0.00032 0.00000 0.00520 0.00522 1.77105 A5 1.56211 -0.00111 0.00000 -0.00053 -0.00053 1.56157 A6 2.00286 -0.00005 0.00000 -0.00104 -0.00105 2.00181 A7 2.11657 0.00007 0.00000 -0.00140 -0.00143 2.11514 A8 2.08989 -0.00009 0.00000 -0.00088 -0.00089 2.08901 A9 2.06473 -0.00003 0.00000 0.00086 0.00085 2.06558 A10 2.12211 -0.00037 0.00000 -0.00330 -0.00333 2.11878 A11 2.06167 0.00019 0.00000 0.00142 0.00137 2.06304 A12 2.08840 0.00013 0.00000 -0.00041 -0.00046 2.08795 A13 1.72008 -0.00008 0.00000 0.00723 0.00722 1.72730 A14 2.09946 -0.00001 0.00000 -0.00123 -0.00121 2.09825 A15 2.12216 0.00018 0.00000 -0.00237 -0.00251 2.11965 A16 1.55850 -0.00007 0.00000 0.01257 0.01257 1.57107 A17 1.76952 0.00005 0.00000 -0.01063 -0.01064 1.75889 A18 1.52873 -0.00029 0.00000 0.01329 0.01331 1.54204 A19 2.00671 -0.00005 0.00000 0.00008 0.00014 2.00685 A20 1.47627 0.00015 0.00000 -0.01753 -0.01752 1.45875 A21 1.98541 -0.00041 0.00000 0.01341 0.01335 1.99876 A22 1.90434 0.00072 0.00000 0.00161 0.00155 1.90588 A23 1.57245 -0.00061 0.00000 0.00390 0.00393 1.57638 A24 1.57812 -0.00076 0.00000 0.00397 0.00398 1.58210 A25 2.10154 0.00007 0.00000 -0.00229 -0.00231 2.09923 A26 2.09528 0.00030 0.00000 0.00097 0.00096 2.09624 A27 2.01398 -0.00015 0.00000 -0.00260 -0.00261 2.01137 A28 1.92992 0.00020 0.00000 -0.00073 -0.00084 1.92907 A29 1.59527 -0.00102 0.00000 -0.00017 -0.00011 1.59516 A30 1.57219 -0.00061 0.00000 -0.00266 -0.00263 1.56956 A31 2.09270 0.00050 0.00000 -0.00171 -0.00172 2.09098 A32 2.09273 0.00017 0.00000 0.00106 0.00108 2.09381 A33 2.00658 -0.00007 0.00000 0.00243 0.00242 2.00900 A34 1.42844 0.00025 0.00000 -0.00752 -0.00754 1.42090 A35 1.10046 0.00073 0.00000 -0.00587 -0.00590 1.09456 A36 1.38280 0.00058 0.00000 0.00123 0.00117 1.38397 D1 -1.04847 0.00053 0.00000 0.00184 0.00186 -1.04661 D2 1.92447 0.00017 0.00000 -0.00797 -0.00797 1.91650 D3 -2.94713 0.00034 0.00000 -0.00365 -0.00364 -2.95078 D4 0.02580 -0.00002 0.00000 -0.01347 -0.01346 0.01234 D5 0.61332 -0.00097 0.00000 -0.00049 -0.00049 0.61283 D6 -2.69693 -0.00133 0.00000 -0.01031 -0.01031 -2.70724 D7 0.91163 0.00009 0.00000 0.01871 0.01868 0.93031 D8 -1.23179 -0.00004 0.00000 0.02087 0.02085 -1.21095 D9 3.04463 0.00006 0.00000 0.01851 0.01849 3.06313 D10 3.06136 0.00025 0.00000 0.02141 0.02140 3.08276 D11 0.91793 0.00012 0.00000 0.02357 0.02357 0.94150 D12 -1.08882 0.00021 0.00000 0.02121 0.02121 -1.06761 D13 -1.21191 -0.00002 0.00000 0.02066 0.02065 -1.19126 D14 2.92785 -0.00015 0.00000 0.02282 0.02282 2.95066 D15 0.92109 -0.00005 0.00000 0.02047 0.02047 0.94155 D16 -0.01437 0.00013 0.00000 -0.00299 -0.00299 -0.01736 D17 2.96782 -0.00022 0.00000 -0.01956 -0.01959 2.94824 D18 -2.98966 0.00049 0.00000 0.00685 0.00686 -2.98280 D19 -0.00747 0.00014 0.00000 -0.00972 -0.00973 -0.01720 D20 1.04683 -0.00012 0.00000 -0.00112 -0.00113 1.04570 D21 2.94236 -0.00012 0.00000 -0.00962 -0.00964 2.93272 D22 -0.56654 0.00024 0.00000 -0.02098 -0.02097 -0.58750 D23 1.48833 -0.00025 0.00000 0.00323 0.00320 1.49153 D24 -1.93297 0.00023 0.00000 0.01554 0.01553 -1.91743 D25 -0.03744 0.00023 0.00000 0.00705 0.00703 -0.03041 D26 2.73685 0.00059 0.00000 -0.00431 -0.00430 2.73255 D27 -1.49147 0.00010 0.00000 0.01989 0.01987 -1.47160 D28 -0.89657 -0.00008 0.00000 0.01644 0.01641 -0.88016 D29 1.24024 -0.00009 0.00000 0.01593 0.01588 1.25611 D30 -3.02894 -0.00025 0.00000 0.01338 0.01335 -3.01559 D31 -3.05043 -0.00006 0.00000 0.01862 0.01861 -3.03182 D32 -0.91362 -0.00007 0.00000 0.01811 0.01808 -0.89554 D33 1.10039 -0.00023 0.00000 0.01557 0.01555 1.11593 D34 1.22562 0.00005 0.00000 0.01636 0.01636 1.24199 D35 -2.92076 0.00004 0.00000 0.01584 0.01584 -2.90492 D36 -0.90675 -0.00012 0.00000 0.01330 0.01330 -0.89344 D37 2.10331 -0.00015 0.00000 0.01313 0.01306 2.11637 D38 -1.38740 0.00020 0.00000 0.00210 0.00206 -1.38535 D39 0.27477 0.00014 0.00000 -0.01217 -0.01227 0.26250 D40 -1.93217 -0.00005 0.00000 0.01117 0.01109 -1.92108 D41 2.24753 -0.00004 0.00000 0.01266 0.01267 2.26021 D42 0.24145 0.00000 0.00000 0.01897 0.01909 0.26054 D43 -0.00873 0.00009 0.00000 -0.02146 -0.02148 -0.03021 D44 1.81066 -0.00080 0.00000 -0.02309 -0.02311 1.78755 D45 -1.79890 0.00064 0.00000 -0.01815 -0.01815 -1.81704 D46 -1.78638 0.00033 0.00000 -0.02633 -0.02634 -1.81272 D47 0.03301 -0.00056 0.00000 -0.02797 -0.02797 0.00504 D48 2.70664 0.00087 0.00000 -0.02303 -0.02301 2.68363 D49 1.77303 -0.00024 0.00000 -0.01495 -0.01500 1.75803 D50 -2.69077 -0.00113 0.00000 -0.01658 -0.01663 -2.70740 D51 -0.01714 0.00030 0.00000 -0.01165 -0.01166 -0.02880 D52 1.96122 0.00049 0.00000 0.00383 0.00376 1.96498 D53 -1.57968 0.00113 0.00000 -0.00623 -0.00624 -1.58592 D54 -1.57702 -0.00042 0.00000 -0.00854 -0.00855 -1.58557 D55 1.96235 -0.00101 0.00000 0.00228 0.00223 1.96458 D56 -0.84894 -0.00048 0.00000 0.01729 0.01726 -0.83167 Item Value Threshold Converged? Maximum Force 0.005842 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.055254 0.001800 NO RMS Displacement 0.011127 0.001200 NO Predicted change in Energy= 5.290473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305153 0.312305 1.936971 2 6 0 -1.069664 0.194775 1.978128 3 6 0 -1.894067 1.323176 1.942800 4 6 0 -1.368055 2.594320 1.886111 5 6 0 -0.274697 2.423304 0.036195 6 6 0 0.509652 1.289154 0.075981 7 1 0 0.927728 -0.580664 1.784757 8 1 0 0.820265 1.154591 2.424175 9 1 0 -1.535915 -0.797191 1.869604 10 1 0 -2.974900 1.173749 1.791170 11 1 0 -2.016914 3.451512 1.662625 12 1 0 -0.420697 2.846376 2.385855 13 1 0 0.191389 0.384928 -0.464038 14 1 0 1.594228 1.376302 0.242454 15 1 0 -1.218369 2.425399 -0.528891 16 1 0 0.177473 3.412544 0.197510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380446 0.000000 3 C 2.420426 1.397918 0.000000 4 C 2.830159 2.419777 1.376848 0.000000 5 C 2.899222 3.060950 2.732724 2.155660 0.000000 6 C 2.111714 2.703714 3.043687 2.916472 1.379522 7 H 1.099165 2.151342 3.407655 3.919364 3.677922 8 H 1.100978 2.166111 2.761837 2.674149 2.917365 9 H 2.150593 1.101437 2.151647 3.395702 3.914542 10 H 3.394420 2.150178 1.101598 2.146855 3.454333 11 H 3.914317 3.406341 2.150211 1.098064 2.595728 12 H 2.673924 2.760142 2.165007 1.100346 2.391904 13 H 2.404799 2.755102 3.319985 3.582803 2.149987 14 H 2.380166 3.391886 3.881005 3.600041 2.152123 15 H 3.587027 3.359009 2.789394 2.425526 1.099929 16 H 3.557177 3.883296 3.420931 2.430950 1.099580 6 7 8 9 10 6 C 0.000000 7 H 2.567279 0.000000 8 H 2.372468 1.852435 0.000000 9 H 3.428449 2.474595 3.109435 0.000000 10 H 3.885523 4.278844 3.847640 2.441605 0.000000 11 H 3.684666 4.994425 3.728993 4.280850 2.474362 12 H 2.937006 3.731511 2.098474 3.845231 3.110511 13 H 1.100244 2.555707 3.054446 3.134783 3.966558 14 H 1.100733 2.579270 2.325528 4.143607 4.828714 15 H 2.154757 4.358338 3.806781 4.029727 3.167761 16 H 2.152649 4.362103 3.235671 4.842877 4.182034 11 12 13 14 15 11 H 0.000000 12 H 1.853958 0.000000 13 H 4.336269 3.815136 0.000000 14 H 4.400424 3.288649 1.857394 0.000000 15 H 2.548200 3.051105 2.480957 3.099400 0.000000 16 H 2.638828 2.338206 3.099080 2.481027 1.857549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329802 1.421050 0.516695 2 6 0 1.227094 0.744950 -0.285418 3 6 0 1.280309 -0.651927 -0.294334 4 6 0 0.455624 -1.406303 0.509733 5 6 0 -1.450585 -0.737485 -0.242543 6 6 0 -1.474486 0.641767 -0.255705 7 1 0 0.177660 2.501046 0.380230 8 1 0 0.056008 1.040190 1.512755 9 1 0 1.795648 1.294899 -1.051882 10 1 0 1.876138 -1.145232 -1.078653 11 1 0 0.369987 -2.489594 0.351965 12 1 0 0.149163 -1.056207 1.506866 13 1 0 -1.333426 1.182138 -1.203670 14 1 0 -2.039049 1.189247 0.514457 15 1 0 -1.286476 -1.298202 -1.174481 16 1 0 -1.972206 -1.290598 0.551846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748016 3.8348222 2.4458728 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1111355449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000318 0.000955 0.014094 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111710993271 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158629 -0.002239627 0.003883750 2 6 0.002549674 -0.002058158 0.000201215 3 6 -0.002005020 0.001478862 -0.000048386 4 6 -0.000242268 0.001685094 0.000351646 5 6 0.001134776 -0.000892751 -0.001504606 6 6 0.001061001 0.002133386 -0.004904084 7 1 0.000070845 0.000049392 -0.000039490 8 1 0.000105606 0.000359683 -0.000941547 9 1 -0.000117008 -0.000245155 -0.000521498 10 1 -0.000495444 -0.000133731 -0.000078828 11 1 -0.000214226 0.000425436 0.000480744 12 1 0.000271557 0.000075070 -0.001027631 13 1 -0.000054488 -0.000346390 0.000800548 14 1 -0.000125433 -0.000173351 0.000691273 15 1 -0.000075717 -0.000148223 0.001345484 16 1 -0.000705225 0.000030461 0.001311409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904084 RMS 0.001323778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003083289 RMS 0.000506221 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02895 0.00360 0.00717 0.01942 0.02222 Eigenvalues --- 0.02319 0.02695 0.03866 0.04620 0.05034 Eigenvalues --- 0.05236 0.05607 0.06145 0.06396 0.06976 Eigenvalues --- 0.07261 0.07572 0.08247 0.08637 0.08884 Eigenvalues --- 0.09608 0.10481 0.11329 0.15828 0.15904 Eigenvalues --- 0.17853 0.20130 0.27843 0.30649 0.31777 Eigenvalues --- 0.32606 0.32699 0.32747 0.33131 0.33220 Eigenvalues --- 0.33531 0.33611 0.34148 0.38652 0.48442 Eigenvalues --- 0.51285 0.648641000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R12 R9 R2 R18 D45 1 0.45888 0.44142 0.39896 0.32379 0.18950 D48 D5 D6 D51 D22 1 0.14929 -0.14572 -0.13858 0.13521 0.11772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04462 -0.09671 0.00219 -0.02895 2 R2 -0.10493 0.39896 -0.00043 0.00360 3 R3 0.00986 -0.00684 0.00019 0.00717 4 R4 0.01091 -0.01226 -0.00010 0.01942 5 R5 -0.04287 0.06897 -0.00003 0.02222 6 R6 -0.00216 -0.00395 0.00000 0.02319 7 R7 0.05657 -0.04605 -0.00013 0.02695 8 R8 -0.00219 0.00281 -0.00026 0.03866 9 R9 -0.12629 0.44142 -0.00076 0.04620 10 R10 0.01008 0.00344 -0.00037 0.05034 11 R11 0.01667 -0.00059 0.00005 0.05236 12 R12 0.19896 0.45888 -0.00015 0.05607 13 R13 0.07636 -0.09332 -0.00036 0.06145 14 R14 0.01133 -0.00104 -0.00034 0.06396 15 R15 -0.00037 0.00765 0.00023 0.06976 16 R16 0.01249 -0.00470 0.00014 0.07261 17 R17 0.01205 -0.00609 0.00003 0.07572 18 R18 0.28138 0.32379 -0.00073 0.08247 19 A1 0.07053 -0.04534 -0.00023 0.08637 20 A2 -0.02813 0.01523 0.00008 0.08884 21 A3 -0.04284 0.03724 -0.00094 0.09608 22 A4 -0.01082 -0.07777 0.00043 0.10481 23 A5 0.12857 -0.05411 0.00070 0.11329 24 A6 -0.00506 0.01960 -0.00008 0.15828 25 A7 -0.01119 0.02409 0.00006 0.15904 26 A8 -0.00930 0.00532 -0.00042 0.17853 27 A9 0.02384 -0.02789 0.00008 0.20130 28 A10 0.00002 0.01861 0.00019 0.27843 29 A11 0.01929 -0.02665 -0.00103 0.30649 30 A12 -0.01598 0.00949 0.00189 0.31777 31 A13 0.07600 -0.07578 0.00043 0.32606 32 A14 -0.03162 0.00332 0.00067 0.32699 33 A15 -0.04101 0.02563 -0.00001 0.32747 34 A16 0.09818 -0.06709 -0.00015 0.33131 35 A17 -0.03624 0.00063 0.00055 0.33220 36 A18 0.15435 -0.02324 0.00008 0.33531 37 A19 0.00248 0.00844 0.00045 0.33611 38 A20 -0.04698 0.03914 0.00074 0.34148 39 A21 0.12919 -0.07019 -0.00035 0.38652 40 A22 -0.03059 -0.02041 -0.00177 0.48442 41 A23 0.16583 0.03569 0.00004 0.51285 42 A24 0.06283 -0.04017 0.00316 0.64864 43 A25 -0.01181 0.01903 0.000001000.00000 44 A26 -0.04727 0.02009 0.000001000.00000 45 A27 -0.02038 -0.03105 0.000001000.00000 46 A28 0.02846 -0.00519 0.000001000.00000 47 A29 0.11361 -0.07122 0.000001000.00000 48 A30 0.05417 -0.10517 0.000001000.00000 49 A31 -0.03983 0.03314 0.000001000.00000 50 A32 -0.03590 0.03656 0.000001000.00000 51 A33 -0.01003 0.00889 0.000001000.00000 52 A34 -0.12835 0.01712 0.000001000.00000 53 A35 -0.14604 0.01560 0.000001000.00000 54 A36 -0.03343 0.02866 0.000001000.00000 55 D1 0.06943 -0.06129 0.000001000.00000 56 D2 0.09390 -0.05416 0.000001000.00000 57 D3 0.04606 0.05755 0.000001000.00000 58 D4 0.07053 0.06469 0.000001000.00000 59 D5 0.25685 -0.14572 0.000001000.00000 60 D6 0.28133 -0.13858 0.000001000.00000 61 D7 -0.06667 -0.03490 0.000001000.00000 62 D8 -0.08278 -0.03720 0.000001000.00000 63 D9 -0.07532 -0.04260 0.000001000.00000 64 D10 -0.07566 -0.06014 0.000001000.00000 65 D11 -0.09177 -0.06245 0.000001000.00000 66 D12 -0.08431 -0.06785 0.000001000.00000 67 D13 -0.05350 -0.05858 0.000001000.00000 68 D14 -0.06961 -0.06088 0.000001000.00000 69 D15 -0.06215 -0.06628 0.000001000.00000 70 D16 0.00506 0.02029 0.000001000.00000 71 D17 0.02512 0.03050 0.000001000.00000 72 D18 -0.01586 0.01004 0.000001000.00000 73 D19 0.00421 0.02024 0.000001000.00000 74 D20 -0.03670 0.04795 0.000001000.00000 75 D21 -0.04136 -0.00046 0.000001000.00000 76 D22 -0.25940 0.11772 0.000001000.00000 77 D23 -0.04693 -0.00620 0.000001000.00000 78 D24 -0.06056 0.04115 0.000001000.00000 79 D25 -0.06522 -0.00726 0.000001000.00000 80 D26 -0.28326 0.11092 0.000001000.00000 81 D27 -0.07079 -0.01300 0.000001000.00000 82 D28 0.00436 -0.06912 0.000001000.00000 83 D29 0.05358 -0.03831 0.000001000.00000 84 D30 0.03643 -0.06929 0.000001000.00000 85 D31 0.02423 -0.04775 0.000001000.00000 86 D32 0.07345 -0.01694 0.000001000.00000 87 D33 0.05630 -0.04792 0.000001000.00000 88 D34 -0.00657 -0.05182 0.000001000.00000 89 D35 0.04265 -0.02101 0.000001000.00000 90 D36 0.02549 -0.05198 0.000001000.00000 91 D37 0.15500 -0.11336 0.000001000.00000 92 D38 -0.05874 -0.00225 0.000001000.00000 93 D39 -0.04937 0.01394 0.000001000.00000 94 D40 0.01498 -0.00146 0.000001000.00000 95 D41 0.05658 -0.01097 0.000001000.00000 96 D42 0.06403 -0.03193 0.000001000.00000 97 D43 0.03913 0.07194 0.000001000.00000 98 D44 0.18163 -0.00438 0.000001000.00000 99 D45 -0.03006 0.18950 0.000001000.00000 100 D46 -0.14259 0.03173 0.000001000.00000 101 D47 -0.00009 -0.04459 0.000001000.00000 102 D48 -0.21178 0.14929 0.000001000.00000 103 D49 0.07445 0.01765 0.000001000.00000 104 D50 0.21695 -0.05868 0.000001000.00000 105 D51 0.00526 0.13521 0.000001000.00000 106 D52 0.06607 0.00321 0.000001000.00000 107 D53 -0.14741 0.02797 0.000001000.00000 108 D54 -0.01782 0.02926 0.000001000.00000 109 D55 0.18635 0.00479 0.000001000.00000 110 D56 0.09408 -0.07534 0.000001000.00000 RFO step: Lambda0=1.654550306D-04 Lambda=-1.44437264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01056127 RMS(Int)= 0.00010595 Iteration 2 RMS(Cart)= 0.00007979 RMS(Int)= 0.00005553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60866 -0.00056 0.00000 0.00534 0.00537 2.61404 R2 3.99056 0.00300 0.00000 -0.01610 -0.01608 3.97448 R3 2.07712 0.00001 0.00000 -0.00021 -0.00021 2.07691 R4 2.08055 -0.00009 0.00000 0.00046 0.00046 2.08101 R5 2.64168 0.00308 0.00000 -0.00088 -0.00087 2.64081 R6 2.08141 0.00032 0.00000 0.00101 0.00101 2.08242 R7 2.60187 0.00123 0.00000 0.01022 0.01018 2.61205 R8 2.08172 0.00052 0.00000 0.00098 0.00098 2.08270 R9 4.07361 0.00077 0.00000 -0.06755 -0.06762 4.00598 R10 2.07504 0.00036 0.00000 0.00126 0.00126 2.07630 R11 2.07935 0.00002 0.00000 0.00060 0.00061 2.07997 R12 4.58358 -0.00021 0.00000 -0.06508 -0.06502 4.51856 R13 2.60692 0.00029 0.00000 0.00915 0.00914 2.61606 R14 2.07857 -0.00033 0.00000 -0.00031 -0.00033 2.07824 R15 2.07790 0.00012 0.00000 -0.00028 -0.00038 2.07752 R16 2.07916 -0.00009 0.00000 -0.00018 -0.00018 2.07898 R17 2.08008 -0.00003 0.00000 -0.00018 -0.00018 2.07990 R18 4.41857 -0.00054 0.00000 -0.03618 -0.03613 4.38243 A1 1.73362 -0.00009 0.00000 0.00251 0.00254 1.73616 A2 2.09331 0.00002 0.00000 -0.00011 -0.00018 2.09313 A3 2.11519 0.00023 0.00000 -0.00191 -0.00189 2.11330 A4 1.77105 0.00009 0.00000 0.00938 0.00938 1.78043 A5 1.56157 -0.00064 0.00000 -0.00398 -0.00401 1.55756 A6 2.00181 0.00001 0.00000 -0.00128 -0.00128 2.00054 A7 2.11514 0.00002 0.00000 -0.00204 -0.00199 2.11314 A8 2.08901 -0.00002 0.00000 -0.00146 -0.00148 2.08752 A9 2.06558 -0.00001 0.00000 0.00260 0.00256 2.06814 A10 2.11878 -0.00022 0.00000 -0.00603 -0.00607 2.11271 A11 2.06304 0.00007 0.00000 0.00372 0.00371 2.06675 A12 2.08795 0.00014 0.00000 0.00041 0.00039 2.08834 A13 1.72730 -0.00010 0.00000 0.00670 0.00672 1.73402 A14 2.09825 0.00000 0.00000 -0.00092 -0.00099 2.09726 A15 2.11965 0.00007 0.00000 -0.00563 -0.00576 2.11389 A16 1.57107 -0.00009 0.00000 -0.00372 -0.00382 1.56725 A17 1.75889 0.00024 0.00000 0.00316 0.00318 1.76207 A18 1.54204 -0.00019 0.00000 0.01542 0.01542 1.55745 A19 2.00685 -0.00005 0.00000 -0.00269 -0.00285 2.00400 A20 1.45875 0.00029 0.00000 0.00519 0.00527 1.46402 A21 1.99876 -0.00024 0.00000 0.02455 0.02459 2.02335 A22 1.90588 0.00059 0.00000 0.00808 0.00807 1.91395 A23 1.57638 -0.00040 0.00000 -0.00256 -0.00255 1.57382 A24 1.58210 -0.00050 0.00000 -0.00892 -0.00894 1.57315 A25 2.09923 0.00002 0.00000 -0.00347 -0.00343 2.09580 A26 2.09624 0.00012 0.00000 0.00182 0.00186 2.09810 A27 2.01137 -0.00004 0.00000 0.00300 0.00293 2.01430 A28 1.92907 -0.00021 0.00000 -0.00552 -0.00557 1.92350 A29 1.59516 -0.00046 0.00000 -0.00606 -0.00607 1.58908 A30 1.56956 -0.00012 0.00000 0.00954 0.00959 1.57914 A31 2.09098 0.00036 0.00000 0.00022 0.00021 2.09119 A32 2.09381 0.00006 0.00000 -0.00113 -0.00114 2.09267 A33 2.00900 -0.00008 0.00000 0.00216 0.00218 2.01118 A34 1.42090 0.00015 0.00000 -0.02257 -0.02257 1.39832 A35 1.09456 0.00046 0.00000 -0.00460 -0.00470 1.08985 A36 1.38397 0.00039 0.00000 0.00076 0.00068 1.38465 D1 -1.04661 0.00019 0.00000 0.00601 0.00605 -1.04056 D2 1.91650 0.00011 0.00000 0.00038 0.00041 1.91691 D3 -2.95078 0.00014 0.00000 -0.00699 -0.00698 -2.95776 D4 0.01234 0.00006 0.00000 -0.01262 -0.01261 -0.00028 D5 0.61283 -0.00057 0.00000 0.00242 0.00244 0.61527 D6 -2.70724 -0.00066 0.00000 -0.00321 -0.00319 -2.71043 D7 0.93031 0.00010 0.00000 -0.01162 -0.01158 0.91873 D8 -1.21095 -0.00003 0.00000 -0.00758 -0.00759 -1.21853 D9 3.06313 0.00006 0.00000 -0.00993 -0.00992 3.05320 D10 3.08276 0.00012 0.00000 -0.00776 -0.00772 3.07505 D11 0.94150 -0.00001 0.00000 -0.00373 -0.00372 0.93778 D12 -1.06761 0.00008 0.00000 -0.00608 -0.00606 -1.07367 D13 -1.19126 0.00000 0.00000 -0.00916 -0.00913 -1.20039 D14 2.95066 -0.00013 0.00000 -0.00512 -0.00513 2.94553 D15 0.94155 -0.00005 0.00000 -0.00747 -0.00747 0.93408 D16 -0.01736 0.00012 0.00000 0.00558 0.00560 -0.01176 D17 2.94824 0.00012 0.00000 -0.00666 -0.00666 2.94157 D18 -2.98280 0.00020 0.00000 0.01153 0.01157 -2.97123 D19 -0.01720 0.00020 0.00000 -0.00070 -0.00070 -0.01790 D20 1.04570 -0.00003 0.00000 0.00031 0.00028 1.04598 D21 2.93272 0.00019 0.00000 0.00827 0.00826 2.94098 D22 -0.58750 0.00025 0.00000 -0.02108 -0.02102 -0.60853 D23 1.49153 -0.00009 0.00000 0.00437 0.00432 1.49585 D24 -1.91743 -0.00002 0.00000 0.01240 0.01238 -1.90505 D25 -0.03041 0.00020 0.00000 0.02036 0.02035 -0.01005 D26 2.73255 0.00026 0.00000 -0.00899 -0.00893 2.72362 D27 -1.47160 -0.00008 0.00000 0.01645 0.01641 -1.45519 D28 -0.88016 -0.00005 0.00000 -0.01417 -0.01419 -0.89435 D29 1.25611 -0.00006 0.00000 -0.01715 -0.01714 1.23898 D30 -3.01559 -0.00011 0.00000 -0.01429 -0.01430 -3.02989 D31 -3.03182 -0.00008 0.00000 -0.01640 -0.01641 -3.04823 D32 -0.89554 -0.00009 0.00000 -0.01939 -0.01936 -0.91490 D33 1.11593 -0.00014 0.00000 -0.01653 -0.01652 1.09941 D34 1.24199 -0.00001 0.00000 -0.01687 -0.01683 1.22516 D35 -2.90492 -0.00002 0.00000 -0.01986 -0.01977 -2.92469 D36 -0.89344 -0.00007 0.00000 -0.01699 -0.01694 -0.91038 D37 2.11637 -0.00014 0.00000 0.02701 0.02703 2.14339 D38 -1.38535 -0.00008 0.00000 -0.00050 -0.00036 -1.38571 D39 0.26250 0.00013 0.00000 0.01678 0.01703 0.27953 D40 -1.92108 -0.00001 0.00000 -0.01818 -0.01815 -1.93923 D41 2.26021 0.00000 0.00000 -0.01739 -0.01729 2.24291 D42 0.26054 -0.00006 0.00000 -0.01884 -0.01893 0.24161 D43 -0.03021 0.00018 0.00000 0.01448 0.01451 -0.01570 D44 1.78755 -0.00035 0.00000 0.00313 0.00313 1.79068 D45 -1.81704 0.00044 0.00000 0.00673 0.00675 -1.81029 D46 -1.81272 0.00028 0.00000 0.01393 0.01397 -1.79875 D47 0.00504 -0.00026 0.00000 0.00257 0.00259 0.00763 D48 2.68363 0.00054 0.00000 0.00618 0.00621 2.68984 D49 1.75803 0.00000 0.00000 0.00961 0.00961 1.76764 D50 -2.70740 -0.00053 0.00000 -0.00175 -0.00177 -2.70917 D51 -0.02880 0.00026 0.00000 0.00185 0.00185 -0.02695 D52 1.96498 0.00045 0.00000 0.00708 0.00708 1.97206 D53 -1.58592 0.00075 0.00000 0.01103 0.01108 -1.57484 D54 -1.58557 -0.00036 0.00000 0.00464 0.00464 -1.58092 D55 1.96458 -0.00064 0.00000 0.00204 0.00197 1.96655 D56 -0.83167 -0.00030 0.00000 -0.00997 -0.00974 -0.84141 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.042242 0.001800 NO RMS Displacement 0.010556 0.001200 NO Predicted change in Energy= 1.012027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305400 0.310798 1.931987 2 6 0 -1.072298 0.194343 1.975287 3 6 0 -1.893233 1.324639 1.938079 4 6 0 -1.353940 2.595546 1.870726 5 6 0 -0.286268 2.420528 0.047729 6 6 0 0.512090 1.290090 0.082196 7 1 0 0.927049 -0.584004 1.787781 8 1 0 0.820320 1.153561 2.419119 9 1 0 -1.538532 -0.797949 1.864277 10 1 0 -2.974893 1.182312 1.781816 11 1 0 -1.998803 3.458108 1.653131 12 1 0 -0.410877 2.841120 2.382392 13 1 0 0.199331 0.382914 -0.455891 14 1 0 1.596126 1.388727 0.245097 15 1 0 -1.233980 2.409240 -0.510102 16 1 0 0.155119 3.414605 0.207785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383289 0.000000 3 C 2.421135 1.397457 0.000000 4 C 2.824399 2.419923 1.382236 0.000000 5 C 2.889889 3.047822 2.712330 2.119876 0.000000 6 C 2.103203 2.700878 3.038268 2.895707 1.384360 7 H 1.099051 2.153688 3.408738 3.913991 3.677925 8 H 1.101222 2.167738 2.761165 2.665982 2.907444 9 H 2.152670 1.101971 2.153285 3.398517 3.902128 10 H 3.397412 2.152529 1.102118 2.152353 3.430589 11 H 3.910584 3.407984 2.155001 1.098731 2.566450 12 H 2.668042 2.758377 2.166681 1.100671 2.375516 13 H 2.391320 2.750132 3.316137 3.566726 2.154370 14 H 2.381912 3.397145 3.878907 3.577984 2.155684 15 H 3.568886 3.333026 2.757638 2.391118 1.099755 16 H 3.553741 3.873074 3.399650 2.390291 1.099377 6 7 8 9 10 6 C 0.000000 7 H 2.567770 0.000000 8 H 2.361113 1.851786 0.000000 9 H 3.426481 2.476028 3.111338 0.000000 10 H 3.880641 4.283113 3.848457 2.447726 0.000000 11 H 3.670520 4.991734 3.720904 4.286076 2.479628 12 H 2.923776 3.724927 2.089270 3.844850 3.112317 13 H 1.100147 2.549229 3.040592 3.130141 3.965106 14 H 1.100636 2.592143 2.320247 4.150828 4.826834 15 H 2.156866 4.348542 3.791729 4.002060 3.128741 16 H 2.157953 4.368196 3.231843 4.833014 4.154236 11 12 13 14 15 11 H 0.000000 12 H 1.853107 0.000000 13 H 4.328577 3.804074 0.000000 14 H 4.380458 3.271931 1.858515 0.000000 15 H 2.522827 3.038181 2.482603 3.101817 0.000000 16 H 2.594282 2.319084 3.103799 2.486378 1.858956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367322 1.411991 0.513896 2 6 0 1.251101 0.705974 -0.282322 3 6 0 1.258321 -0.691452 -0.288315 4 6 0 0.391738 -1.412302 0.511677 5 6 0 -1.453713 -0.698335 -0.248870 6 6 0 -1.449590 0.685991 -0.257607 7 1 0 0.255335 2.497096 0.380025 8 1 0 0.076625 1.040027 1.508797 9 1 0 1.838465 1.238049 -1.047985 10 1 0 1.837782 -1.209582 -1.069615 11 1 0 0.274209 -2.494574 0.363072 12 1 0 0.103953 -1.049064 1.510033 13 1 0 -1.287862 1.226578 -1.202029 14 1 0 -2.008456 1.241193 0.511041 15 1 0 -1.288585 -1.255946 -1.182286 16 1 0 -1.992542 -1.244985 0.538192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808960 3.8727589 2.4618975 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2796972972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000636 0.002619 0.015232 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111680311125 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767567 0.000965019 -0.000297841 2 6 -0.001814510 0.000866038 -0.000196550 3 6 0.000394252 -0.002138386 -0.000643883 4 6 0.001268959 0.000884873 -0.001725100 5 6 -0.002117975 -0.000322608 0.002937082 6 6 0.000505647 -0.001144013 0.000457050 7 1 -0.000051329 0.000008080 -0.000256913 8 1 0.000033027 -0.000176799 0.000278270 9 1 0.000002512 0.000197201 0.000122662 10 1 0.000132174 0.000022867 0.000657456 11 1 -0.000316326 -0.000019373 0.000553588 12 1 -0.000065384 0.000192650 0.000151510 13 1 0.000220558 0.000269203 -0.000466921 14 1 -0.000072750 0.000118645 -0.000174545 15 1 0.000563706 0.000050531 -0.000776635 16 1 0.000549869 0.000226074 -0.000619231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002937082 RMS 0.000846502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606641 RMS 0.000276201 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03469 0.00343 0.01248 0.01716 0.02220 Eigenvalues --- 0.02331 0.02684 0.03783 0.04370 0.04972 Eigenvalues --- 0.05175 0.05621 0.06021 0.06410 0.06977 Eigenvalues --- 0.07080 0.07604 0.08027 0.08613 0.08933 Eigenvalues --- 0.09452 0.10449 0.11247 0.15792 0.15881 Eigenvalues --- 0.17721 0.20187 0.27772 0.30526 0.31641 Eigenvalues --- 0.32598 0.32690 0.32748 0.33128 0.33187 Eigenvalues --- 0.33531 0.33619 0.34116 0.38671 0.48620 Eigenvalues --- 0.51564 0.659451000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.52413 0.46353 0.33449 0.25222 0.16674 D37 D48 A21 D45 D26 1 -0.15471 0.14854 -0.14230 0.14224 0.12355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04428 -0.08847 -0.00130 -0.03469 2 R2 -0.10263 0.33449 0.00025 0.00343 3 R3 0.00986 -0.00280 -0.00039 0.01248 4 R4 0.01084 -0.00889 -0.00001 0.01716 5 R5 -0.04241 0.07872 -0.00005 0.02220 6 R6 -0.00226 0.00001 0.00005 0.02331 7 R7 0.05553 -0.07816 -0.00023 0.02684 8 R8 -0.00229 0.00519 0.00025 0.03783 9 R9 -0.11842 0.52413 -0.00005 0.04370 10 R10 0.00992 -0.00299 0.00009 0.04972 11 R11 0.01706 -0.00442 -0.00017 0.05175 12 R12 0.20703 0.46353 0.00004 0.05621 13 R13 0.07507 -0.09545 -0.00046 0.06021 14 R14 0.01089 -0.00034 0.00022 0.06410 15 R15 -0.00047 0.00177 0.00037 0.06977 16 R16 0.01249 -0.00152 -0.00032 0.07080 17 R17 0.01205 -0.00107 0.00044 0.07604 18 R18 0.28541 0.25222 0.00041 0.08027 19 A1 0.07033 -0.02289 0.00024 0.08613 20 A2 -0.02864 0.00729 0.00052 0.08933 21 A3 -0.04295 0.03470 0.00044 0.09452 22 A4 -0.01197 -0.07270 0.00010 0.10449 23 A5 0.12922 -0.04433 0.00045 0.11247 24 A6 -0.00577 0.01619 0.00010 0.15792 25 A7 -0.01106 0.03113 -0.00015 0.15881 26 A8 -0.00898 0.00179 -0.00015 0.17721 27 A9 0.02362 -0.02647 -0.00012 0.20187 28 A10 0.00037 0.02659 0.00037 0.27772 29 A11 0.01919 -0.02407 0.00044 0.30526 30 A12 -0.01579 0.00496 -0.00050 0.31641 31 A13 0.07538 -0.06871 -0.00017 0.32598 32 A14 -0.03228 0.00777 -0.00006 0.32690 33 A15 -0.04432 0.03406 0.00007 0.32748 34 A16 0.09937 -0.04455 -0.00007 0.33128 35 A17 -0.03638 -0.00030 -0.00024 0.33187 36 A18 0.15378 -0.09032 -0.00005 0.33531 37 A19 0.00171 0.02141 -0.00031 0.33619 38 A20 -0.04802 0.02894 -0.00043 0.34116 39 A21 0.12720 -0.14230 0.00029 0.38671 40 A22 -0.03191 -0.03299 0.00175 0.48620 41 A23 0.16670 -0.00093 0.00073 0.51564 42 A24 0.06323 -0.03720 -0.00017 0.65945 43 A25 -0.01220 0.03460 0.000001000.00000 44 A26 -0.04685 0.02229 0.000001000.00000 45 A27 -0.01976 -0.03033 0.000001000.00000 46 A28 0.02863 0.01338 0.000001000.00000 47 A29 0.11424 -0.07129 0.000001000.00000 48 A30 0.05325 -0.09384 0.000001000.00000 49 A31 -0.03904 0.03599 0.000001000.00000 50 A32 -0.03557 0.02571 0.000001000.00000 51 A33 -0.01056 0.00262 0.000001000.00000 52 A34 -0.12486 0.08762 0.000001000.00000 53 A35 -0.14542 0.05415 0.000001000.00000 54 A36 -0.03305 0.03499 0.000001000.00000 55 D1 0.06839 -0.04333 0.000001000.00000 56 D2 0.09354 -0.00525 0.000001000.00000 57 D3 0.04670 0.05768 0.000001000.00000 58 D4 0.07185 0.09577 0.000001000.00000 59 D5 0.25606 -0.10258 0.000001000.00000 60 D6 0.28120 -0.06449 0.000001000.00000 61 D7 -0.06606 -0.03714 0.000001000.00000 62 D8 -0.08176 -0.04808 0.000001000.00000 63 D9 -0.07452 -0.04716 0.000001000.00000 64 D10 -0.07527 -0.06248 0.000001000.00000 65 D11 -0.09098 -0.07341 0.000001000.00000 66 D12 -0.08374 -0.07249 0.000001000.00000 67 D13 -0.05266 -0.06216 0.000001000.00000 68 D14 -0.06837 -0.07310 0.000001000.00000 69 D15 -0.06113 -0.07218 0.000001000.00000 70 D16 0.00470 -0.00264 0.000001000.00000 71 D17 0.02590 0.04303 0.000001000.00000 72 D18 -0.01687 -0.04314 0.000001000.00000 73 D19 0.00433 0.00253 0.000001000.00000 74 D20 -0.03636 0.02423 0.000001000.00000 75 D21 -0.04205 -0.01919 0.000001000.00000 76 D22 -0.25616 0.16674 0.000001000.00000 77 D23 -0.04713 -0.02602 0.000001000.00000 78 D24 -0.06156 -0.01896 0.000001000.00000 79 D25 -0.06725 -0.06238 0.000001000.00000 80 D26 -0.28136 0.12355 0.000001000.00000 81 D27 -0.07233 -0.06921 0.000001000.00000 82 D28 0.00535 -0.03394 0.000001000.00000 83 D29 0.05552 -0.00430 0.000001000.00000 84 D30 0.03672 -0.03480 0.000001000.00000 85 D31 0.02602 -0.01875 0.000001000.00000 86 D32 0.07619 0.01089 0.000001000.00000 87 D33 0.05739 -0.01961 0.000001000.00000 88 D34 -0.00489 -0.02184 0.000001000.00000 89 D35 0.04528 0.00780 0.000001000.00000 90 D36 0.02648 -0.02271 0.000001000.00000 91 D37 0.15161 -0.15471 0.000001000.00000 92 D38 -0.05858 0.01869 0.000001000.00000 93 D39 -0.05148 -0.00716 0.000001000.00000 94 D40 0.01648 0.02588 0.000001000.00000 95 D41 0.05836 0.01436 0.000001000.00000 96 D42 0.06639 -0.00863 0.000001000.00000 97 D43 0.03816 0.04603 0.000001000.00000 98 D44 0.18168 -0.01636 0.000001000.00000 99 D45 -0.03016 0.14224 0.000001000.00000 100 D46 -0.14377 0.05232 0.000001000.00000 101 D47 -0.00025 -0.01006 0.000001000.00000 102 D48 -0.21208 0.14854 0.000001000.00000 103 D49 0.07317 -0.01199 0.000001000.00000 104 D50 0.21668 -0.07437 0.000001000.00000 105 D51 0.00485 0.08423 0.000001000.00000 106 D52 0.06434 -0.03097 0.000001000.00000 107 D53 -0.14911 0.04178 0.000001000.00000 108 D54 -0.01914 0.03650 0.000001000.00000 109 D55 0.18596 -0.03940 0.000001000.00000 110 D56 0.09552 -0.07602 0.000001000.00000 RFO step: Lambda0=4.866428365D-05 Lambda=-6.50180756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817577 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00004608 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 0.00086 0.00000 -0.00148 -0.00149 2.61255 R2 3.97448 -0.00059 0.00000 0.01218 0.01218 3.98666 R3 2.07691 0.00000 0.00000 -0.00006 -0.00006 2.07685 R4 2.08101 0.00000 0.00000 -0.00042 -0.00042 2.08059 R5 2.64081 -0.00161 0.00000 0.00016 0.00017 2.64098 R6 2.08242 -0.00019 0.00000 -0.00038 -0.00038 2.08204 R7 2.61205 0.00094 0.00000 0.00030 0.00031 2.61236 R8 2.08270 -0.00023 0.00000 -0.00017 -0.00017 2.08253 R9 4.00598 -0.00070 0.00000 0.00806 0.00804 4.01402 R10 2.07630 0.00006 0.00000 0.00016 0.00016 2.07646 R11 2.07997 0.00009 0.00000 0.00010 0.00010 2.08007 R12 4.51856 -0.00014 0.00000 0.00692 0.00692 4.52547 R13 2.61606 0.00046 0.00000 -0.00250 -0.00250 2.61356 R14 2.07824 -0.00001 0.00000 -0.00061 -0.00060 2.07764 R15 2.07752 0.00036 0.00000 0.00102 0.00103 2.07855 R16 2.07898 -0.00006 0.00000 -0.00039 -0.00039 2.07859 R17 2.07990 -0.00009 0.00000 -0.00033 -0.00033 2.07957 R18 4.38243 -0.00023 0.00000 -0.01008 -0.01007 4.37237 A1 1.73616 0.00015 0.00000 0.00193 0.00190 1.73806 A2 2.09313 -0.00002 0.00000 -0.00093 -0.00093 2.09220 A3 2.11330 -0.00002 0.00000 0.00238 0.00238 2.11568 A4 1.78043 -0.00028 0.00000 -0.00479 -0.00477 1.77566 A5 1.55756 0.00022 0.00000 -0.00301 -0.00301 1.55455 A6 2.00054 0.00000 0.00000 0.00097 0.00096 2.00149 A7 2.11314 -0.00004 0.00000 0.00216 0.00216 2.11531 A8 2.08752 0.00013 0.00000 0.00036 0.00035 2.08787 A9 2.06814 -0.00008 0.00000 -0.00137 -0.00138 2.06676 A10 2.11271 0.00003 0.00000 0.00226 0.00226 2.11497 A11 2.06675 -0.00004 0.00000 -0.00077 -0.00080 2.06595 A12 2.08834 0.00004 0.00000 0.00035 0.00032 2.08866 A13 1.73402 -0.00002 0.00000 -0.00365 -0.00365 1.73036 A14 2.09726 -0.00011 0.00000 -0.00088 -0.00088 2.09638 A15 2.11389 0.00000 0.00000 0.00188 0.00185 2.11573 A16 1.56725 -0.00002 0.00000 -0.00662 -0.00663 1.56062 A17 1.76207 0.00030 0.00000 0.00941 0.00942 1.77148 A18 1.55745 0.00006 0.00000 -0.00859 -0.00859 1.54886 A19 2.00400 -0.00003 0.00000 0.00017 0.00021 2.00421 A20 1.46402 0.00027 0.00000 0.01274 0.01275 1.47676 A21 2.02335 0.00007 0.00000 -0.00851 -0.00853 2.01482 A22 1.91395 0.00017 0.00000 0.00391 0.00388 1.91783 A23 1.57382 0.00027 0.00000 0.00002 0.00003 1.57385 A24 1.57315 0.00014 0.00000 -0.00414 -0.00414 1.56901 A25 2.09580 -0.00012 0.00000 0.00097 0.00097 2.09677 A26 2.09810 -0.00015 0.00000 -0.00121 -0.00120 2.09689 A27 2.01430 0.00004 0.00000 0.00024 0.00024 2.01454 A28 1.92350 -0.00036 0.00000 -0.00241 -0.00247 1.92103 A29 1.58908 0.00040 0.00000 -0.00363 -0.00360 1.58549 A30 1.57914 0.00025 0.00000 0.00068 0.00070 1.57984 A31 2.09119 -0.00008 0.00000 0.00273 0.00273 2.09391 A32 2.09267 -0.00003 0.00000 -0.00074 -0.00074 2.09193 A33 2.01118 0.00000 0.00000 0.00040 0.00039 2.01158 A34 1.39832 -0.00001 0.00000 0.00450 0.00449 1.40281 A35 1.08985 -0.00028 0.00000 0.00092 0.00091 1.09076 A36 1.38465 -0.00019 0.00000 -0.00003 -0.00007 1.38458 D1 -1.04056 -0.00019 0.00000 0.00009 0.00011 -1.04045 D2 1.91691 -0.00010 0.00000 0.00727 0.00729 1.92420 D3 -2.95776 0.00005 0.00000 0.00497 0.00499 -2.95277 D4 -0.00028 0.00014 0.00000 0.01216 0.01216 0.01189 D5 0.61527 0.00015 0.00000 -0.00177 -0.00176 0.61351 D6 -2.71043 0.00024 0.00000 0.00541 0.00541 -2.70502 D7 0.91873 0.00000 0.00000 -0.01541 -0.01540 0.90333 D8 -1.21853 0.00001 0.00000 -0.01615 -0.01616 -1.23469 D9 3.05320 -0.00001 0.00000 -0.01650 -0.01650 3.03670 D10 3.07505 -0.00005 0.00000 -0.01734 -0.01733 3.05772 D11 0.93778 -0.00005 0.00000 -0.01808 -0.01809 0.91969 D12 -1.07367 -0.00007 0.00000 -0.01843 -0.01843 -1.09210 D13 -1.20039 -0.00003 0.00000 -0.01743 -0.01742 -1.21781 D14 2.94553 -0.00002 0.00000 -0.01818 -0.01818 2.92735 D15 0.93408 -0.00004 0.00000 -0.01853 -0.01852 0.91556 D16 -0.01176 0.00006 0.00000 0.00448 0.00448 -0.00728 D17 2.94157 0.00027 0.00000 0.01565 0.01563 2.95720 D18 -2.97123 -0.00005 0.00000 -0.00280 -0.00279 -2.97402 D19 -0.01790 0.00016 0.00000 0.00837 0.00837 -0.00953 D20 1.04598 -0.00004 0.00000 -0.00252 -0.00253 1.04345 D21 2.94098 0.00027 0.00000 0.00614 0.00613 2.94711 D22 -0.60853 -0.00010 0.00000 0.00954 0.00954 -0.59899 D23 1.49585 -0.00003 0.00000 -0.00481 -0.00483 1.49101 D24 -1.90505 -0.00025 0.00000 -0.01371 -0.01371 -1.91877 D25 -0.01005 0.00007 0.00000 -0.00505 -0.00505 -0.01511 D26 2.72362 -0.00031 0.00000 -0.00165 -0.00164 2.72198 D27 -1.45519 -0.00024 0.00000 -0.01600 -0.01601 -1.47120 D28 -0.89435 -0.00002 0.00000 -0.01053 -0.01055 -0.90491 D29 1.23898 0.00000 0.00000 -0.00857 -0.00859 1.23039 D30 -3.02989 0.00004 0.00000 -0.00835 -0.00837 -3.03826 D31 -3.04823 0.00000 0.00000 -0.01140 -0.01142 -3.05965 D32 -0.91490 0.00002 0.00000 -0.00944 -0.00946 -0.92436 D33 1.09941 0.00006 0.00000 -0.00922 -0.00923 1.09018 D34 1.22516 -0.00001 0.00000 -0.01051 -0.01051 1.21465 D35 -2.92469 0.00001 0.00000 -0.00855 -0.00855 -2.93324 D36 -0.91038 0.00005 0.00000 -0.00833 -0.00832 -0.91870 D37 2.14339 0.00009 0.00000 -0.00586 -0.00588 2.13751 D38 -1.38571 -0.00028 0.00000 -0.00289 -0.00291 -1.38862 D39 0.27953 0.00006 0.00000 0.00845 0.00841 0.28794 D40 -1.93923 0.00001 0.00000 -0.00603 -0.00606 -1.94530 D41 2.24291 0.00013 0.00000 -0.00512 -0.00512 2.23779 D42 0.24161 0.00002 0.00000 -0.01061 -0.01056 0.23105 D43 -0.01570 0.00007 0.00000 0.01619 0.01619 0.00049 D44 1.79068 0.00029 0.00000 0.01138 0.01137 1.80205 D45 -1.81029 0.00001 0.00000 0.01733 0.01735 -1.79294 D46 -1.79875 -0.00032 0.00000 0.01307 0.01307 -1.78568 D47 0.00763 -0.00010 0.00000 0.00826 0.00825 0.01588 D48 2.68984 -0.00038 0.00000 0.01421 0.01423 2.70407 D49 1.76764 0.00028 0.00000 0.01302 0.01300 1.78064 D50 -2.70917 0.00050 0.00000 0.00820 0.00818 -2.70098 D51 -0.02695 0.00022 0.00000 0.01416 0.01416 -0.01280 D52 1.97206 0.00034 0.00000 0.00487 0.00485 1.97691 D53 -1.57484 -0.00028 0.00000 0.00457 0.00457 -1.57028 D54 -1.58092 -0.00021 0.00000 0.00189 0.00190 -1.57902 D55 1.96655 0.00040 0.00000 0.00165 0.00164 1.96819 D56 -0.84141 0.00014 0.00000 -0.01108 -0.01109 -0.85250 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.040699 0.001800 NO RMS Displacement 0.008171 0.001200 NO Predicted change in Energy=-8.352808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302096 0.305934 1.931897 2 6 0 -1.075357 0.195241 1.972916 3 6 0 -1.893938 1.327451 1.938886 4 6 0 -1.354817 2.598612 1.871595 5 6 0 -0.287713 2.416329 0.044034 6 6 0 0.520062 1.294307 0.080887 7 1 0 0.919083 -0.590871 1.780511 8 1 0 0.822022 1.144480 2.420488 9 1 0 -1.545634 -0.795207 1.864533 10 1 0 -2.977454 1.186138 1.795741 11 1 0 -2.002024 3.461560 1.662207 12 1 0 -0.406029 2.843269 2.373129 13 1 0 0.220868 0.383834 -0.458921 14 1 0 1.601219 1.403051 0.254922 15 1 0 -1.236179 2.395633 -0.511614 16 1 0 0.146404 3.414818 0.200200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382503 0.000000 3 C 2.422006 1.397545 0.000000 4 C 2.829376 2.421684 1.382400 0.000000 5 C 2.892347 3.045357 2.712209 2.124128 0.000000 6 C 2.109651 2.707966 3.046416 2.902243 1.383037 7 H 1.099022 2.152390 3.408538 3.918127 3.676270 8 H 1.101001 2.168277 2.764391 2.674773 2.914900 9 H 2.152012 1.101769 2.152329 3.399187 3.900070 10 H 3.398345 2.152032 1.102029 2.152623 3.437521 11 H 3.916591 3.409412 2.154682 1.098818 2.578732 12 H 2.670992 2.760475 2.167982 1.100724 2.370857 13 H 2.393466 2.762173 3.333511 3.580410 2.154682 14 H 2.388227 3.402112 3.880408 3.575073 2.153896 15 H 3.564251 3.322721 2.752927 2.394778 1.099437 16 H 3.562047 3.873099 3.397517 2.390276 1.099921 6 7 8 9 10 6 C 0.000000 7 H 2.569403 0.000000 8 H 2.363759 1.852143 0.000000 9 H 3.437232 2.474600 3.110831 0.000000 10 H 3.896799 4.282639 3.850722 2.445520 0.000000 11 H 3.682184 4.996906 3.730830 4.285942 2.479282 12 H 2.917413 3.728329 2.096720 3.846541 3.113148 13 H 1.099942 2.540199 3.038250 3.147874 3.994554 14 H 1.100460 2.601626 2.315963 4.162435 4.835847 15 H 2.156006 4.337995 3.794575 3.990401 3.133497 16 H 2.156484 4.374925 3.246625 4.832940 4.155870 11 12 13 14 15 11 H 0.000000 12 H 1.853347 0.000000 13 H 4.348890 3.802938 0.000000 14 H 4.381926 3.254239 1.858425 0.000000 15 H 2.539334 3.035008 2.484573 3.102197 0.000000 16 H 2.599114 2.313757 3.102717 2.483282 1.859288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335982 1.422743 0.511515 2 6 0 1.233355 0.734977 -0.284107 3 6 0 1.275637 -0.661926 -0.286808 4 6 0 0.427272 -1.405161 0.512509 5 6 0 -1.435486 -0.731517 -0.254471 6 6 0 -1.473112 0.651005 -0.251523 7 1 0 0.195393 2.503499 0.369918 8 1 0 0.054120 1.049207 1.508123 9 1 0 1.810948 1.278490 -1.048878 10 1 0 1.878005 -1.166086 -1.059752 11 1 0 0.343931 -2.491198 0.367670 12 1 0 0.120076 -1.046475 1.506776 13 1 0 -1.332917 1.206539 -1.190458 14 1 0 -2.040022 1.181993 0.528013 15 1 0 -1.250779 -1.276676 -1.191193 16 1 0 -1.960646 -1.300020 0.527091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762410 3.8635459 2.4553357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2199450300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000274 -0.000131 -0.012248 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111673770693 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151195 0.000160372 0.000332927 2 6 -0.000545990 0.000459753 0.000149445 3 6 0.000445581 0.000138392 0.000071065 4 6 0.000217375 -0.000741146 -0.000514265 5 6 -0.000980187 0.000017482 0.001324401 6 6 0.000227339 -0.000260936 -0.000283064 7 1 0.000068294 0.000002510 -0.000063600 8 1 -0.000085590 0.000012956 0.000008982 9 1 -0.000014282 0.000015503 -0.000206670 10 1 0.000126162 0.000086574 0.000152897 11 1 -0.000059356 -0.000117839 0.000226481 12 1 -0.000154105 0.000051181 0.000134850 13 1 0.000055184 0.000158385 -0.000195808 14 1 0.000004070 -0.000061993 -0.000038522 15 1 0.000332923 0.000073609 -0.000684028 16 1 0.000211385 0.000005197 -0.000415091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324401 RMS 0.000347085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000690283 RMS 0.000128698 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03919 0.00369 0.01166 0.01650 0.02191 Eigenvalues --- 0.02328 0.02549 0.03757 0.04298 0.04900 Eigenvalues --- 0.05142 0.05630 0.05913 0.06399 0.06912 Eigenvalues --- 0.07043 0.07575 0.08002 0.08631 0.08927 Eigenvalues --- 0.09465 0.10434 0.11182 0.15826 0.15893 Eigenvalues --- 0.17569 0.20230 0.27734 0.30465 0.31515 Eigenvalues --- 0.32589 0.32683 0.32751 0.33126 0.33177 Eigenvalues --- 0.33532 0.33623 0.34083 0.38710 0.48775 Eigenvalues --- 0.52232 0.667791000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.51347 0.47019 0.35593 0.29242 0.14770 D45 D48 D37 D26 A21 1 0.14404 0.14295 -0.13778 0.12890 -0.11965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04451 -0.09742 -0.00016 -0.03919 2 R2 -0.10376 0.35593 0.00004 0.00369 3 R3 0.00986 -0.00415 0.00010 0.01166 4 R4 0.01088 -0.00949 -0.00007 0.01650 5 R5 -0.04238 0.08205 0.00009 0.02191 6 R6 -0.00222 -0.00052 0.00008 0.02328 7 R7 0.05543 -0.07664 -0.00024 0.02549 8 R8 -0.00227 0.00571 0.00007 0.03757 9 R9 -0.11898 0.51347 -0.00002 0.04298 10 R10 0.00990 -0.00210 0.00010 0.04900 11 R11 0.01684 -0.00463 0.00019 0.05142 12 R12 0.20631 0.47019 0.00001 0.05630 13 R13 0.07533 -0.10017 -0.00022 0.05913 14 R14 0.01084 -0.00017 0.00012 0.06399 15 R15 -0.00064 0.00196 -0.00017 0.06912 16 R16 0.01253 -0.00157 0.00000 0.07043 17 R17 0.01209 -0.00185 0.00026 0.07575 18 R18 0.28653 0.29242 0.00014 0.08002 19 A1 0.06992 -0.02809 0.00012 0.08631 20 A2 -0.02817 0.01119 0.00032 0.08927 21 A3 -0.04290 0.03513 0.00024 0.09465 22 A4 -0.01137 -0.06984 0.00002 0.10434 23 A5 0.12927 -0.05389 0.00003 0.11182 24 A6 -0.00523 0.01565 0.00012 0.15826 25 A7 -0.01128 0.02989 0.00007 0.15893 26 A8 -0.00912 0.00143 -0.00021 0.17569 27 A9 0.02370 -0.02746 -0.00006 0.20230 28 A10 -0.00001 0.01993 0.00009 0.27734 29 A11 0.01921 -0.02283 -0.00011 0.30465 30 A12 -0.01585 0.00614 0.00014 0.31515 31 A13 0.07537 -0.06500 -0.00001 0.32589 32 A14 -0.03247 0.00663 0.00003 0.32683 33 A15 -0.04280 0.02945 -0.00002 0.32751 34 A16 0.10004 -0.04234 -0.00003 0.33126 35 A17 -0.03720 -0.01239 -0.00001 0.33177 36 A18 0.15444 -0.06713 0.00008 0.33532 37 A19 0.00102 0.02108 -0.00002 0.33623 38 A20 -0.04951 0.01749 0.00002 0.34083 39 A21 0.12817 -0.11965 0.00042 0.38710 40 A22 -0.03248 -0.03524 -0.00048 0.48775 41 A23 0.16660 0.00765 -0.00046 0.52232 42 A24 0.06374 -0.03608 -0.00075 0.66779 43 A25 -0.01258 0.03055 0.000001000.00000 44 A26 -0.04677 0.02667 0.000001000.00000 45 A27 -0.01947 -0.03389 0.000001000.00000 46 A28 0.02858 0.01027 0.000001000.00000 47 A29 0.11444 -0.08013 0.000001000.00000 48 A30 0.05322 -0.10029 0.000001000.00000 49 A31 -0.03871 0.03630 0.000001000.00000 50 A32 -0.03518 0.03046 0.000001000.00000 51 A33 -0.01025 0.00476 0.000001000.00000 52 A34 -0.12520 0.06598 0.000001000.00000 53 A35 -0.14547 0.04609 0.000001000.00000 54 A36 -0.03261 0.03354 0.000001000.00000 55 D1 0.06850 -0.04544 0.000001000.00000 56 D2 0.09274 -0.02270 0.000001000.00000 57 D3 0.04629 0.05396 0.000001000.00000 58 D4 0.07052 0.07670 0.000001000.00000 59 D5 0.25638 -0.11932 0.000001000.00000 60 D6 0.28061 -0.09658 0.000001000.00000 61 D7 -0.06446 -0.02732 0.000001000.00000 62 D8 -0.07991 -0.03412 0.000001000.00000 63 D9 -0.07269 -0.03547 0.000001000.00000 64 D10 -0.07343 -0.04911 0.000001000.00000 65 D11 -0.08888 -0.05591 0.000001000.00000 66 D12 -0.08166 -0.05726 0.000001000.00000 67 D13 -0.05103 -0.05055 0.000001000.00000 68 D14 -0.06648 -0.05736 0.000001000.00000 69 D15 -0.05926 -0.05870 0.000001000.00000 70 D16 0.00420 -0.00297 0.000001000.00000 71 D17 0.02424 0.01842 0.000001000.00000 72 D18 -0.01656 -0.02820 0.000001000.00000 73 D19 0.00348 -0.00682 0.000001000.00000 74 D20 -0.03618 0.03379 0.000001000.00000 75 D21 -0.04294 -0.02230 0.000001000.00000 76 D22 -0.25744 0.14770 0.000001000.00000 77 D23 -0.04660 -0.01729 0.000001000.00000 78 D24 -0.06000 0.01499 0.000001000.00000 79 D25 -0.06675 -0.04110 0.000001000.00000 80 D26 -0.28125 0.12890 0.000001000.00000 81 D27 -0.07042 -0.03609 0.000001000.00000 82 D28 0.00662 -0.03630 0.000001000.00000 83 D29 0.05701 -0.00796 0.000001000.00000 84 D30 0.03762 -0.04194 0.000001000.00000 85 D31 0.02720 -0.01659 0.000001000.00000 86 D32 0.07759 0.01175 0.000001000.00000 87 D33 0.05820 -0.02223 0.000001000.00000 88 D34 -0.00430 -0.02289 0.000001000.00000 89 D35 0.04609 0.00546 0.000001000.00000 90 D36 0.02670 -0.02853 0.000001000.00000 91 D37 0.15230 -0.13778 0.000001000.00000 92 D38 -0.05827 0.02053 0.000001000.00000 93 D39 -0.05210 -0.00870 0.000001000.00000 94 D40 0.01793 0.02054 0.000001000.00000 95 D41 0.05882 0.01016 0.000001000.00000 96 D42 0.06643 -0.00766 0.000001000.00000 97 D43 0.03650 0.04008 0.000001000.00000 98 D44 0.18057 -0.03556 0.000001000.00000 99 D45 -0.03192 0.14404 0.000001000.00000 100 D46 -0.14506 0.03899 0.000001000.00000 101 D47 -0.00099 -0.03666 0.000001000.00000 102 D48 -0.21348 0.14295 0.000001000.00000 103 D49 0.07179 -0.01576 0.000001000.00000 104 D50 0.21586 -0.09140 0.000001000.00000 105 D51 0.00337 0.08820 0.000001000.00000 106 D52 0.06387 -0.02914 0.000001000.00000 107 D53 -0.14971 0.03641 0.000001000.00000 108 D54 -0.01876 0.03489 0.000001000.00000 109 D55 0.18631 -0.03163 0.000001000.00000 110 D56 0.09689 -0.07297 0.000001000.00000 RFO step: Lambda0=6.321218130D-07 Lambda=-1.28388991D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157017 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61255 0.00015 0.00000 -0.00095 -0.00095 2.61160 R2 3.98666 0.00012 0.00000 0.00735 0.00735 3.99401 R3 2.07685 0.00005 0.00000 -0.00008 -0.00008 2.07677 R4 2.08059 -0.00003 0.00000 -0.00033 -0.00033 2.08026 R5 2.64098 -0.00061 0.00000 -0.00048 -0.00048 2.64049 R6 2.08204 0.00001 0.00000 0.00001 0.00001 2.08205 R7 2.61236 -0.00069 0.00000 -0.00100 -0.00100 2.61136 R8 2.08253 -0.00016 0.00000 -0.00038 -0.00038 2.08215 R9 4.01402 -0.00017 0.00000 -0.00383 -0.00383 4.01019 R10 2.07646 -0.00010 0.00000 -0.00010 -0.00010 2.07636 R11 2.08007 -0.00008 0.00000 -0.00007 -0.00007 2.07999 R12 4.52547 0.00016 0.00000 0.00384 0.00384 4.52931 R13 2.61356 0.00013 0.00000 -0.00040 -0.00040 2.61316 R14 2.07764 -0.00003 0.00000 0.00007 0.00007 2.07771 R15 2.07855 -0.00001 0.00000 -0.00009 -0.00009 2.07846 R16 2.07859 -0.00005 0.00000 -0.00028 -0.00028 2.07831 R17 2.07957 -0.00001 0.00000 -0.00020 -0.00020 2.07936 R18 4.37237 0.00002 0.00000 0.00409 0.00409 4.37646 A1 1.73806 0.00001 0.00000 -0.00163 -0.00163 1.73643 A2 2.09220 0.00007 0.00000 0.00085 0.00085 2.09305 A3 2.11568 -0.00007 0.00000 0.00007 0.00007 2.11575 A4 1.77566 -0.00014 0.00000 -0.00069 -0.00069 1.77497 A5 1.55455 0.00009 0.00000 -0.00086 -0.00086 1.55369 A6 2.00149 0.00001 0.00000 0.00037 0.00037 2.00186 A7 2.11531 -0.00005 0.00000 0.00011 0.00011 2.11541 A8 2.08787 0.00004 0.00000 -0.00014 -0.00014 2.08773 A9 2.06676 0.00001 0.00000 -0.00019 -0.00019 2.06657 A10 2.11497 0.00009 0.00000 0.00049 0.00049 2.11546 A11 2.06595 0.00003 0.00000 0.00002 0.00002 2.06597 A12 2.08866 -0.00011 0.00000 -0.00061 -0.00061 2.08805 A13 1.73036 0.00013 0.00000 0.00015 0.00014 1.73051 A14 2.09638 -0.00009 0.00000 -0.00049 -0.00049 2.09589 A15 2.11573 0.00002 0.00000 0.00004 0.00004 2.11577 A16 1.56062 0.00012 0.00000 -0.00042 -0.00042 1.56020 A17 1.77148 0.00004 0.00000 -0.00010 -0.00010 1.77139 A18 1.54886 0.00003 0.00000 0.00321 0.00321 1.55207 A19 2.00421 0.00000 0.00000 -0.00077 -0.00077 2.00344 A20 1.47676 0.00005 0.00000 0.00059 0.00059 1.47736 A21 2.01482 0.00000 0.00000 0.00288 0.00288 2.01770 A22 1.91783 0.00002 0.00000 0.00063 0.00063 1.91846 A23 1.57385 0.00018 0.00000 0.00391 0.00392 1.57777 A24 1.56901 0.00009 0.00000 0.00026 0.00026 1.56927 A25 2.09677 -0.00005 0.00000 -0.00106 -0.00106 2.09571 A26 2.09689 -0.00007 0.00000 -0.00060 -0.00061 2.09629 A27 2.01454 0.00001 0.00000 -0.00027 -0.00028 2.01426 A28 1.92103 -0.00026 0.00000 -0.00088 -0.00088 1.92015 A29 1.58549 0.00029 0.00000 0.00030 0.00030 1.58579 A30 1.57984 0.00004 0.00000 -0.00134 -0.00133 1.57851 A31 2.09391 -0.00008 0.00000 -0.00022 -0.00022 2.09370 A32 2.09193 0.00008 0.00000 0.00096 0.00096 2.09288 A33 2.01158 -0.00002 0.00000 0.00010 0.00010 2.01167 A34 1.40281 0.00000 0.00000 -0.00332 -0.00332 1.39949 A35 1.09076 -0.00015 0.00000 -0.00349 -0.00349 1.08728 A36 1.38458 -0.00008 0.00000 -0.00054 -0.00054 1.38405 D1 -1.04045 -0.00014 0.00000 -0.00045 -0.00045 -1.04090 D2 1.92420 -0.00015 0.00000 -0.00194 -0.00194 1.92227 D3 -2.95277 0.00000 0.00000 0.00115 0.00115 -2.95161 D4 0.01189 -0.00001 0.00000 -0.00033 -0.00033 0.01156 D5 0.61351 -0.00003 0.00000 -0.00247 -0.00247 0.61104 D6 -2.70502 -0.00004 0.00000 -0.00395 -0.00395 -2.70898 D7 0.90333 -0.00005 0.00000 -0.00205 -0.00205 0.90128 D8 -1.23469 -0.00002 0.00000 -0.00173 -0.00173 -1.23642 D9 3.03670 -0.00001 0.00000 -0.00180 -0.00180 3.03490 D10 3.05772 -0.00002 0.00000 -0.00196 -0.00195 3.05576 D11 0.91969 0.00001 0.00000 -0.00163 -0.00163 0.91806 D12 -1.09210 0.00002 0.00000 -0.00171 -0.00170 -1.09381 D13 -1.21781 0.00000 0.00000 -0.00182 -0.00182 -1.21963 D14 2.92735 0.00003 0.00000 -0.00150 -0.00150 2.92585 D15 0.91556 0.00004 0.00000 -0.00157 -0.00157 0.91399 D16 -0.00728 0.00006 0.00000 0.00238 0.00238 -0.00490 D17 2.95720 0.00010 0.00000 0.00166 0.00166 2.95886 D18 -2.97402 0.00007 0.00000 0.00384 0.00384 -2.97018 D19 -0.00953 0.00011 0.00000 0.00312 0.00312 -0.00641 D20 1.04345 0.00004 0.00000 0.00073 0.00073 1.04418 D21 2.94711 0.00015 0.00000 0.00053 0.00053 2.94764 D22 -0.59899 -0.00007 0.00000 -0.00318 -0.00318 -0.60217 D23 1.49101 0.00002 0.00000 0.00005 0.00005 1.49106 D24 -1.91877 0.00000 0.00000 0.00139 0.00139 -1.91738 D25 -0.01511 0.00010 0.00000 0.00119 0.00119 -0.01392 D26 2.72198 -0.00012 0.00000 -0.00252 -0.00252 2.71947 D27 -1.47120 -0.00003 0.00000 0.00072 0.00071 -1.47049 D28 -0.90491 -0.00004 0.00000 -0.00234 -0.00235 -0.90725 D29 1.23039 -0.00001 0.00000 -0.00166 -0.00166 1.22872 D30 -3.03826 0.00000 0.00000 -0.00194 -0.00194 -3.04020 D31 -3.05965 0.00000 0.00000 -0.00183 -0.00184 -3.06148 D32 -0.92436 0.00002 0.00000 -0.00115 -0.00115 -0.92551 D33 1.09018 0.00003 0.00000 -0.00143 -0.00143 1.08876 D34 1.21465 -0.00001 0.00000 -0.00173 -0.00173 1.21292 D35 -2.93324 0.00002 0.00000 -0.00105 -0.00104 -2.93429 D36 -0.91870 0.00003 0.00000 -0.00132 -0.00132 -0.92002 D37 2.13751 0.00016 0.00000 0.00238 0.00239 2.13990 D38 -1.38862 -0.00007 0.00000 -0.00109 -0.00109 -1.38971 D39 0.28794 -0.00002 0.00000 0.00071 0.00071 0.28866 D40 -1.94530 -0.00007 0.00000 -0.00155 -0.00155 -1.94684 D41 2.23779 0.00004 0.00000 -0.00106 -0.00106 2.23673 D42 0.23105 0.00002 0.00000 -0.00082 -0.00082 0.23023 D43 0.00049 -0.00004 0.00000 0.00272 0.00272 0.00321 D44 1.80205 0.00011 0.00000 0.00239 0.00239 1.80444 D45 -1.79294 0.00004 0.00000 0.00451 0.00451 -1.78844 D46 -1.78568 -0.00025 0.00000 -0.00211 -0.00211 -1.78779 D47 0.01588 -0.00010 0.00000 -0.00243 -0.00243 0.01345 D48 2.70407 -0.00017 0.00000 -0.00032 -0.00032 2.70375 D49 1.78064 0.00005 0.00000 0.00316 0.00316 1.78380 D50 -2.70098 0.00019 0.00000 0.00284 0.00284 -2.69815 D51 -0.01280 0.00013 0.00000 0.00495 0.00495 -0.00785 D52 1.97691 0.00012 0.00000 0.00296 0.00296 1.97986 D53 -1.57028 -0.00018 0.00000 -0.00214 -0.00214 -1.57242 D54 -1.57902 -0.00008 0.00000 -0.00067 -0.00067 -1.57969 D55 1.96819 0.00022 0.00000 0.00454 0.00454 1.97273 D56 -0.85250 0.00007 0.00000 0.00017 0.00017 -0.85233 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.005345 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-6.101510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301767 0.304483 1.934114 2 6 0 -1.075349 0.195199 1.973309 3 6 0 -1.892700 1.327986 1.939410 4 6 0 -1.353220 2.598373 1.871269 5 6 0 -0.289678 2.415820 0.044014 6 6 0 0.520073 1.295462 0.080104 7 1 0 0.918728 -0.592088 1.781559 8 1 0 0.821776 1.143090 2.422119 9 1 0 -1.546425 -0.794543 1.861937 10 1 0 -2.976171 1.187761 1.796414 11 1 0 -2.000640 3.461242 1.662489 12 1 0 -0.405493 2.843570 2.374460 13 1 0 0.222452 0.385042 -0.460363 14 1 0 1.600720 1.404896 0.256171 15 1 0 -1.236806 2.393366 -0.513918 16 1 0 0.143575 3.414921 0.198320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382001 0.000000 3 C 2.421420 1.397289 0.000000 4 C 2.829287 2.421336 1.381870 0.000000 5 C 2.894828 3.044769 2.710275 2.122100 0.000000 6 C 2.113539 2.709275 3.046235 2.900874 1.382824 7 H 1.098978 2.152424 3.408185 3.917759 3.677883 8 H 1.100827 2.167720 2.763255 2.674303 2.917286 9 H 2.151483 1.101774 2.151984 3.398425 3.897524 10 H 3.397648 2.151649 1.101825 2.151604 3.434572 11 H 3.916629 3.408783 2.153861 1.098765 2.576773 12 H 2.672281 2.761067 2.167498 1.100686 2.372206 13 H 2.397144 2.764613 3.334954 3.580235 2.154236 14 H 2.390331 3.401951 3.878556 3.571931 2.154201 15 H 3.567002 3.323297 2.753915 2.396809 1.099474 16 H 3.565506 3.873367 3.396043 2.388704 1.099873 6 7 8 9 10 6 C 0.000000 7 H 2.572298 0.000000 8 H 2.366279 1.852176 0.000000 9 H 3.437071 2.474758 3.110723 0.000000 10 H 3.896285 4.282326 3.849403 2.444993 0.000000 11 H 3.680833 4.996635 3.730536 4.284599 2.477562 12 H 2.918455 3.729455 2.097640 3.847112 3.111948 13 H 1.099794 2.542794 3.040153 3.148559 3.996071 14 H 1.100352 2.603818 2.316598 4.161795 4.833987 15 H 2.155199 4.339180 3.797534 3.987896 3.133131 16 H 2.155883 4.377628 3.250609 4.831492 4.152946 11 12 13 14 15 11 H 0.000000 12 H 1.852812 0.000000 13 H 4.348751 3.804588 0.000000 14 H 4.379050 3.252971 1.858265 0.000000 15 H 2.541760 3.039159 2.483076 3.101881 0.000000 16 H 2.596843 2.315924 3.101653 2.483308 1.859115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353357 1.420347 0.511309 2 6 0 1.240767 0.722046 -0.285438 3 6 0 1.267733 -0.674983 -0.286679 4 6 0 0.411978 -1.408332 0.512975 5 6 0 -1.442016 -0.717512 -0.254347 6 6 0 -1.467684 0.665069 -0.250539 7 1 0 0.222919 2.502204 0.368746 8 1 0 0.068122 1.050048 1.507974 9 1 0 1.821302 1.258158 -1.053207 10 1 0 1.863767 -1.186459 -1.059436 11 1 0 0.317852 -2.493530 0.368858 12 1 0 0.111065 -1.047152 1.508219 13 1 0 -1.324077 1.219650 -1.189349 14 1 0 -2.026842 1.201367 0.530807 15 1 0 -1.265600 -1.262736 -1.192671 16 1 0 -1.973311 -1.281360 0.526371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759225 3.8632646 2.4556179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2211102449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000196 -0.000361 0.005175 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111664652713 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365984 0.000068147 0.000247882 2 6 -0.000410676 0.000009432 0.000074403 3 6 -0.000032975 0.000017664 0.000066301 4 6 0.000241916 -0.000193575 -0.000228604 5 6 -0.000674293 0.000053896 0.000926891 6 6 0.000238769 -0.000211151 -0.000270910 7 1 0.000053013 0.000001576 -0.000048082 8 1 -0.000009730 0.000083171 -0.000023268 9 1 -0.000046161 -0.000025515 -0.000125717 10 1 -0.000056344 0.000011922 0.000096341 11 1 -0.000102356 -0.000020115 0.000163054 12 1 -0.000005082 0.000033122 0.000008307 13 1 0.000032815 0.000026064 -0.000076335 14 1 0.000002031 -0.000053062 0.000016807 15 1 0.000216156 0.000099478 -0.000516724 16 1 0.000186935 0.000098948 -0.000310346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926891 RMS 0.000231748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413569 RMS 0.000076213 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03950 0.00542 0.01052 0.01353 0.01970 Eigenvalues --- 0.02238 0.02363 0.03692 0.04250 0.04723 Eigenvalues --- 0.04978 0.05630 0.05703 0.06364 0.06778 Eigenvalues --- 0.07027 0.07436 0.07930 0.08581 0.08773 Eigenvalues --- 0.09399 0.10425 0.11149 0.15794 0.15886 Eigenvalues --- 0.17400 0.20258 0.27716 0.30372 0.31393 Eigenvalues --- 0.32582 0.32676 0.32753 0.33124 0.33170 Eigenvalues --- 0.33532 0.33627 0.34056 0.38655 0.48604 Eigenvalues --- 0.52519 0.675681000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.53261 0.47085 0.33894 0.28729 0.15862 D37 D26 D48 A21 D45 1 -0.14452 0.14115 0.13481 -0.13315 0.12518 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04470 -0.09599 -0.00007 -0.03950 2 R2 -0.10543 0.33894 0.00012 0.00542 3 R3 0.00989 -0.00369 -0.00023 0.01052 4 R4 0.01094 -0.00888 -0.00016 0.01353 5 R5 -0.04233 0.08141 0.00014 0.01970 6 R6 -0.00222 -0.00033 -0.00005 0.02238 7 R7 0.05562 -0.07880 0.00004 0.02363 8 R8 -0.00223 0.00631 0.00001 0.03692 9 R9 -0.11945 0.53261 0.00007 0.04250 10 R10 0.00994 -0.00222 0.00013 0.04723 11 R11 0.01691 -0.00543 -0.00015 0.04978 12 R12 0.20485 0.47085 -0.00005 0.05630 13 R13 0.07547 -0.09940 0.00016 0.05703 14 R14 0.01101 -0.00133 0.00005 0.06364 15 R15 -0.00069 0.00302 -0.00011 0.06778 16 R16 0.01258 -0.00126 0.00003 0.07027 17 R17 0.01212 -0.00150 0.00011 0.07436 18 R18 0.28552 0.28729 0.00006 0.07930 19 A1 0.07008 -0.02148 -0.00010 0.08581 20 A2 -0.02813 0.01025 -0.00013 0.08773 21 A3 -0.04257 0.03392 0.00006 0.09399 22 A4 -0.01123 -0.07140 -0.00004 0.10425 23 A5 0.12939 -0.05304 -0.00005 0.11149 24 A6 -0.00512 0.01475 0.00009 0.15794 25 A7 -0.01120 0.02814 0.00001 0.15886 26 A8 -0.00915 0.00314 -0.00023 0.17400 27 A9 0.02372 -0.02704 -0.00005 0.20258 28 A10 0.00003 0.01602 0.00007 0.27716 29 A11 0.01919 -0.02099 0.00005 0.30372 30 A12 -0.01583 0.00798 0.00006 0.31393 31 A13 0.07534 -0.06200 0.00000 0.32582 32 A14 -0.03256 0.00609 0.00002 0.32676 33 A15 -0.04327 0.02984 0.00001 0.32753 34 A16 0.10013 -0.03488 -0.00001 0.33124 35 A17 -0.03695 -0.01113 -0.00003 0.33170 36 A18 0.15421 -0.07952 -0.00001 0.33532 37 A19 0.00090 0.02477 0.00005 0.33627 38 A20 -0.04931 0.01520 -0.00003 0.34056 39 A21 0.12785 -0.13315 0.00016 0.38655 40 A22 -0.03243 -0.03708 -0.00040 0.48604 41 A23 0.16628 -0.00098 -0.00030 0.52519 42 A24 0.06393 -0.03256 0.00016 0.67568 43 A25 -0.01297 0.03317 0.000001000.00000 44 A26 -0.04690 0.02840 0.000001000.00000 45 A27 -0.01992 -0.03524 0.000001000.00000 46 A28 0.02870 0.00806 0.000001000.00000 47 A29 0.11440 -0.07752 0.000001000.00000 48 A30 0.05346 -0.09748 0.000001000.00000 49 A31 -0.03859 0.03690 0.000001000.00000 50 A32 -0.03518 0.02956 0.000001000.00000 51 A33 -0.01011 0.00333 0.000001000.00000 52 A34 -0.12465 0.08036 0.000001000.00000 53 A35 -0.14507 0.05497 0.000001000.00000 54 A36 -0.03277 0.03253 0.000001000.00000 55 D1 0.06872 -0.04788 0.000001000.00000 56 D2 0.09325 -0.02287 0.000001000.00000 57 D3 0.04614 0.04935 0.000001000.00000 58 D4 0.07068 0.07436 0.000001000.00000 59 D5 0.25694 -0.11696 0.000001000.00000 60 D6 0.28147 -0.09195 0.000001000.00000 61 D7 -0.06439 -0.01227 0.000001000.00000 62 D8 -0.07987 -0.02041 0.000001000.00000 63 D9 -0.07262 -0.02056 0.000001000.00000 64 D10 -0.07330 -0.03301 0.000001000.00000 65 D11 -0.08878 -0.04115 0.000001000.00000 66 D12 -0.08153 -0.04130 0.000001000.00000 67 D13 -0.05088 -0.03516 0.000001000.00000 68 D14 -0.06636 -0.04330 0.000001000.00000 69 D15 -0.05911 -0.04345 0.000001000.00000 70 D16 0.00390 -0.01131 0.000001000.00000 71 D17 0.02415 0.00880 0.000001000.00000 72 D18 -0.01713 -0.03894 0.000001000.00000 73 D19 0.00313 -0.01884 0.000001000.00000 74 D20 -0.03648 0.03192 0.000001000.00000 75 D21 -0.04302 -0.02079 0.000001000.00000 76 D22 -0.25737 0.15862 0.000001000.00000 77 D23 -0.04692 -0.01754 0.000001000.00000 78 D24 -0.06051 0.01445 0.000001000.00000 79 D25 -0.06705 -0.03826 0.000001000.00000 80 D26 -0.28141 0.14115 0.000001000.00000 81 D27 -0.07096 -0.03502 0.000001000.00000 82 D28 0.00695 -0.02406 0.000001000.00000 83 D29 0.05718 0.00283 0.000001000.00000 84 D30 0.03798 -0.03264 0.000001000.00000 85 D31 0.02757 -0.00525 0.000001000.00000 86 D32 0.07780 0.02165 0.000001000.00000 87 D33 0.05860 -0.01383 0.000001000.00000 88 D34 -0.00387 -0.01261 0.000001000.00000 89 D35 0.04636 0.01429 0.000001000.00000 90 D36 0.02716 -0.02119 0.000001000.00000 91 D37 0.15214 -0.14452 0.000001000.00000 92 D38 -0.05831 0.02180 0.000001000.00000 93 D39 -0.05215 -0.01517 0.000001000.00000 94 D40 0.01814 0.02879 0.000001000.00000 95 D41 0.05910 0.01967 0.000001000.00000 96 D42 0.06670 0.00061 0.000001000.00000 97 D43 0.03619 0.02279 0.000001000.00000 98 D44 0.18031 -0.05075 0.000001000.00000 99 D45 -0.03268 0.12518 0.000001000.00000 100 D46 -0.14487 0.03242 0.000001000.00000 101 D47 -0.00075 -0.04112 0.000001000.00000 102 D48 -0.21374 0.13481 0.000001000.00000 103 D49 0.07166 -0.02895 0.000001000.00000 104 D50 0.21578 -0.10250 0.000001000.00000 105 D51 0.00279 0.07344 0.000001000.00000 106 D52 0.06370 -0.03595 0.000001000.00000 107 D53 -0.14961 0.03679 0.000001000.00000 108 D54 -0.01904 0.03243 0.000001000.00000 109 D55 0.18578 -0.04152 0.000001000.00000 110 D56 0.09717 -0.07058 0.000001000.00000 RFO step: Lambda0=1.252368420D-07 Lambda=-1.38942906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225099 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61160 0.00041 0.00000 0.00019 0.00019 2.61180 R2 3.99401 0.00007 0.00000 0.01034 0.01034 4.00435 R3 2.07677 0.00004 0.00000 -0.00012 -0.00012 2.07665 R4 2.08026 0.00005 0.00000 -0.00003 -0.00003 2.08023 R5 2.64049 -0.00007 0.00000 0.00002 0.00002 2.64052 R6 2.08205 0.00006 0.00000 0.00028 0.00028 2.08233 R7 2.61136 -0.00002 0.00000 0.00051 0.00051 2.61187 R8 2.08215 0.00004 0.00000 0.00031 0.00031 2.08246 R9 4.01019 -0.00005 0.00000 -0.00803 -0.00803 4.00215 R10 2.07636 0.00001 0.00000 0.00033 0.00033 2.07669 R11 2.07999 0.00001 0.00000 0.00035 0.00035 2.08034 R12 4.52931 0.00015 0.00000 0.00511 0.00511 4.53442 R13 2.61316 0.00028 0.00000 0.00036 0.00036 2.61352 R14 2.07771 0.00002 0.00000 0.00039 0.00040 2.07810 R15 2.07846 0.00008 0.00000 0.00054 0.00054 2.07900 R16 2.07831 0.00001 0.00000 -0.00021 -0.00021 2.07810 R17 2.07936 0.00000 0.00000 -0.00034 -0.00034 2.07902 R18 4.37646 0.00002 0.00000 0.00203 0.00204 4.37850 A1 1.73643 0.00003 0.00000 -0.00193 -0.00193 1.73450 A2 2.09305 0.00003 0.00000 0.00102 0.00101 2.09406 A3 2.11575 -0.00001 0.00000 0.00056 0.00055 2.11630 A4 1.77497 -0.00008 0.00000 -0.00120 -0.00120 1.77377 A5 1.55369 -0.00001 0.00000 -0.00279 -0.00279 1.55090 A6 2.00186 0.00001 0.00000 0.00080 0.00079 2.00265 A7 2.11541 -0.00006 0.00000 -0.00016 -0.00017 2.11525 A8 2.08773 0.00006 0.00000 0.00037 0.00037 2.08810 A9 2.06657 0.00000 0.00000 -0.00026 -0.00026 2.06631 A10 2.11546 -0.00003 0.00000 -0.00030 -0.00030 2.11516 A11 2.06597 0.00004 0.00000 0.00046 0.00046 2.06642 A12 2.08805 0.00000 0.00000 -0.00001 -0.00001 2.08804 A13 1.73051 0.00011 0.00000 0.00142 0.00142 1.73193 A14 2.09589 -0.00008 0.00000 -0.00147 -0.00147 2.09441 A15 2.11577 0.00003 0.00000 0.00017 0.00017 2.11594 A16 1.56020 0.00011 0.00000 0.00092 0.00092 1.56112 A17 1.77139 0.00006 0.00000 0.00152 0.00152 1.77291 A18 1.55207 -0.00005 0.00000 0.00272 0.00272 1.55479 A19 2.00344 0.00000 0.00000 -0.00087 -0.00087 2.00256 A20 1.47736 0.00005 0.00000 0.00199 0.00199 1.47935 A21 2.01770 -0.00006 0.00000 0.00226 0.00225 2.01996 A22 1.91846 0.00001 0.00000 0.00148 0.00148 1.91994 A23 1.57777 0.00010 0.00000 0.00656 0.00657 1.58434 A24 1.56927 0.00008 0.00000 0.00138 0.00139 1.57066 A25 2.09571 0.00000 0.00000 -0.00084 -0.00086 2.09484 A26 2.09629 -0.00007 0.00000 -0.00179 -0.00179 2.09449 A27 2.01426 -0.00001 0.00000 -0.00129 -0.00131 2.01296 A28 1.92015 -0.00011 0.00000 -0.00197 -0.00197 1.91818 A29 1.58579 0.00012 0.00000 -0.00077 -0.00077 1.58503 A30 1.57851 -0.00001 0.00000 -0.00267 -0.00267 1.57583 A31 2.09370 0.00000 0.00000 0.00103 0.00103 2.09472 A32 2.09288 0.00003 0.00000 0.00089 0.00088 2.09376 A33 2.01167 -0.00002 0.00000 0.00044 0.00043 2.01211 A34 1.39949 0.00006 0.00000 -0.00314 -0.00314 1.39635 A35 1.08728 -0.00009 0.00000 -0.00605 -0.00605 1.08123 A36 1.38405 -0.00008 0.00000 -0.00194 -0.00194 1.38211 D1 -1.04090 -0.00006 0.00000 -0.00132 -0.00132 -1.04222 D2 1.92227 -0.00006 0.00000 -0.00166 -0.00166 1.92061 D3 -2.95161 0.00002 0.00000 0.00105 0.00105 -2.95056 D4 0.01156 0.00001 0.00000 0.00070 0.00070 0.01226 D5 0.61104 -0.00005 0.00000 -0.00571 -0.00571 0.60533 D6 -2.70898 -0.00005 0.00000 -0.00606 -0.00606 -2.71504 D7 0.90128 0.00001 0.00000 -0.00249 -0.00249 0.89880 D8 -1.23642 -0.00001 0.00000 -0.00278 -0.00278 -1.23920 D9 3.03490 0.00001 0.00000 -0.00316 -0.00315 3.03175 D10 3.05576 0.00002 0.00000 -0.00249 -0.00249 3.05327 D11 0.91806 0.00000 0.00000 -0.00278 -0.00278 0.91527 D12 -1.09381 0.00002 0.00000 -0.00316 -0.00316 -1.09696 D13 -1.21963 0.00002 0.00000 -0.00238 -0.00238 -1.22202 D14 2.92585 0.00000 0.00000 -0.00268 -0.00268 2.92317 D15 0.91399 0.00002 0.00000 -0.00305 -0.00305 0.91093 D16 -0.00490 0.00004 0.00000 0.00494 0.00494 0.00004 D17 2.95886 0.00007 0.00000 0.00591 0.00590 2.96477 D18 -2.97018 0.00004 0.00000 0.00522 0.00522 -2.96496 D19 -0.00641 0.00007 0.00000 0.00619 0.00619 -0.00023 D20 1.04418 0.00000 0.00000 -0.00005 -0.00005 1.04413 D21 2.94764 0.00011 0.00000 0.00220 0.00220 2.94984 D22 -0.60217 -0.00002 0.00000 -0.00420 -0.00420 -0.60637 D23 1.49106 -0.00001 0.00000 -0.00075 -0.00076 1.49031 D24 -1.91738 -0.00003 0.00000 -0.00108 -0.00107 -1.91845 D25 -0.01392 0.00008 0.00000 0.00118 0.00118 -0.01274 D26 2.71947 -0.00005 0.00000 -0.00522 -0.00522 2.71424 D27 -1.47049 -0.00004 0.00000 -0.00177 -0.00178 -1.47227 D28 -0.90725 -0.00005 0.00000 -0.00357 -0.00357 -0.91083 D29 1.22872 0.00000 0.00000 -0.00129 -0.00129 1.22744 D30 -3.04020 -0.00001 0.00000 -0.00255 -0.00255 -3.04275 D31 -3.06148 -0.00002 0.00000 -0.00299 -0.00299 -3.06447 D32 -0.92551 0.00003 0.00000 -0.00071 -0.00070 -0.92621 D33 1.08876 0.00002 0.00000 -0.00197 -0.00197 1.08679 D34 1.21292 -0.00002 0.00000 -0.00280 -0.00280 1.21012 D35 -2.93429 0.00003 0.00000 -0.00052 -0.00052 -2.93481 D36 -0.92002 0.00002 0.00000 -0.00178 -0.00178 -0.92181 D37 2.13990 0.00011 0.00000 0.00406 0.00406 2.14395 D38 -1.38971 -0.00004 0.00000 -0.00218 -0.00218 -1.39188 D39 0.28866 -0.00001 0.00000 0.00096 0.00096 0.28961 D40 -1.94684 -0.00005 0.00000 -0.00176 -0.00176 -1.94861 D41 2.23673 0.00005 0.00000 -0.00005 -0.00004 2.23669 D42 0.23023 0.00003 0.00000 -0.00031 -0.00031 0.22991 D43 0.00321 -0.00004 0.00000 0.00382 0.00382 0.00703 D44 1.80444 0.00004 0.00000 0.00204 0.00204 1.80649 D45 -1.78844 0.00004 0.00000 0.00806 0.00807 -1.78037 D46 -1.78779 -0.00017 0.00000 -0.00502 -0.00502 -1.79281 D47 0.01345 -0.00010 0.00000 -0.00680 -0.00680 0.00665 D48 2.70375 -0.00010 0.00000 -0.00078 -0.00078 2.70297 D49 1.78380 0.00004 0.00000 0.00567 0.00567 1.78947 D50 -2.69815 0.00011 0.00000 0.00389 0.00389 -2.69426 D51 -0.00785 0.00011 0.00000 0.00991 0.00991 0.00206 D52 1.97986 0.00008 0.00000 0.00570 0.00570 1.98557 D53 -1.57242 -0.00014 0.00000 -0.00464 -0.00463 -1.57705 D54 -1.57969 -0.00005 0.00000 -0.00157 -0.00156 -1.58126 D55 1.97273 0.00015 0.00000 0.00853 0.00853 1.98127 D56 -0.85233 0.00003 0.00000 0.00017 0.00017 -0.85216 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007949 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-6.892781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301271 0.302469 1.936932 2 6 0 -1.076119 0.194388 1.973319 3 6 0 -1.892168 1.328150 1.940189 4 6 0 -1.350805 2.597909 1.869811 5 6 0 -0.292475 2.415369 0.044462 6 6 0 0.520659 1.297170 0.078804 7 1 0 0.918528 -0.593545 1.782779 8 1 0 0.821329 1.142209 2.422897 9 1 0 -1.548353 -0.794599 1.858731 10 1 0 -2.976451 1.189546 1.800535 11 1 0 -1.999066 3.460983 1.663594 12 1 0 -0.403495 2.843341 2.374075 13 1 0 0.226055 0.385896 -0.461650 14 1 0 1.600226 1.408144 0.259355 15 1 0 -1.237063 2.391792 -0.518125 16 1 0 0.140538 3.415359 0.195699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382104 0.000000 3 C 2.421406 1.397301 0.000000 4 C 2.828941 2.421380 1.382142 0.000000 5 C 2.897987 3.044232 2.708292 2.117849 0.000000 6 C 2.119010 2.712013 3.047532 2.898621 1.383017 7 H 1.098913 2.153082 3.408475 3.916992 3.679924 8 H 1.100811 2.168132 2.762362 2.672664 2.918638 9 H 2.151925 1.101921 2.151954 3.398273 3.895215 10 H 3.398378 2.152081 1.101990 2.151978 3.433680 11 H 3.916947 3.408578 2.153348 1.098938 2.574364 12 H 2.672793 2.762243 2.167997 1.100870 2.371198 13 H 2.401212 2.767925 3.338195 3.579832 2.154944 14 H 2.392502 3.402014 3.876651 3.566188 2.154762 15 H 3.571981 3.325925 2.757500 2.399512 1.099685 16 H 3.570408 3.874899 3.395818 2.386415 1.100160 6 7 8 9 10 6 C 0.000000 7 H 2.576167 0.000000 8 H 2.368372 1.852577 0.000000 9 H 3.438670 2.476226 3.112057 0.000000 10 H 3.899451 4.283759 3.848727 2.445339 0.000000 11 H 3.680035 4.996575 3.729327 4.283829 2.476581 12 H 2.917700 3.729553 2.096766 3.848492 3.111927 13 H 1.099683 2.544855 3.040884 3.150597 4.002421 14 H 1.100172 2.606202 2.314803 4.162166 4.834148 15 H 2.155019 4.342000 3.801058 3.987409 3.138000 16 H 2.155199 4.381256 3.254397 4.831332 4.152753 11 12 13 14 15 11 H 0.000000 12 H 1.852596 0.000000 13 H 4.350171 3.804827 0.000000 14 H 4.375036 3.247573 1.858275 0.000000 15 H 2.546314 3.043608 2.483449 3.101975 0.000000 16 H 2.595131 2.317002 3.101140 2.482671 1.858768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375922 1.416907 0.511306 2 6 0 1.250966 0.704910 -0.287172 3 6 0 1.258176 -0.692372 -0.286050 4 6 0 0.390420 -1.411996 0.513609 5 6 0 -1.449926 -0.699182 -0.254706 6 6 0 -1.460710 0.683784 -0.249956 7 1 0 0.258728 2.500057 0.367559 8 1 0 0.084227 1.050081 1.507367 9 1 0 1.836505 1.231268 -1.058095 10 1 0 1.848950 -1.214039 -1.056267 11 1 0 0.283580 -2.496455 0.371488 12 1 0 0.095906 -1.046651 1.509451 13 1 0 -1.311415 1.238344 -1.187761 14 1 0 -2.008863 1.226317 0.534623 15 1 0 -1.285821 -1.244962 -1.195184 16 1 0 -1.990884 -1.256269 0.524635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752835 3.8611776 2.4551813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2074173843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000280 -0.000179 0.006855 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111657204512 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003448 0.000126359 -0.000207275 2 6 -0.000001458 0.000014137 0.000048194 3 6 -0.000054542 -0.000023598 0.000086859 4 6 0.000049384 -0.000139570 -0.000048471 5 6 -0.000242381 0.000133820 0.000383217 6 6 -0.000065003 -0.000194599 0.000185897 7 1 -0.000002435 0.000014875 0.000022763 8 1 -0.000053541 -0.000026434 0.000013670 9 1 0.000035736 0.000044283 -0.000006896 10 1 0.000100102 0.000015118 -0.000003569 11 1 -0.000020388 -0.000029172 0.000072906 12 1 -0.000028736 -0.000046697 -0.000102797 13 1 0.000000427 0.000040242 0.000004216 14 1 0.000035273 -0.000019331 -0.000035092 15 1 0.000163042 0.000042329 -0.000222015 16 1 0.000087967 0.000048239 -0.000191607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383217 RMS 0.000108407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172332 RMS 0.000041299 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04109 0.00295 0.01013 0.01219 0.01936 Eigenvalues --- 0.02217 0.02357 0.03638 0.04190 0.04497 Eigenvalues --- 0.04923 0.05606 0.05664 0.06348 0.06726 Eigenvalues --- 0.07011 0.07388 0.07894 0.08569 0.08754 Eigenvalues --- 0.09377 0.10403 0.11110 0.15783 0.15884 Eigenvalues --- 0.17294 0.20268 0.27707 0.30233 0.31266 Eigenvalues --- 0.32576 0.32674 0.32755 0.33121 0.33164 Eigenvalues --- 0.33532 0.33631 0.34026 0.38656 0.48628 Eigenvalues --- 0.52852 0.680631000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.54220 0.45083 0.32603 0.29237 0.16541 D26 D48 D37 A21 D45 1 0.15750 0.14946 -0.14477 -0.12708 0.11879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04485 -0.09721 -0.00010 -0.04109 2 R2 -0.10787 0.32603 0.00006 0.00295 3 R3 0.00994 -0.00359 -0.00005 0.01013 4 R4 0.01098 -0.00880 -0.00006 0.01219 5 R5 -0.04236 0.08124 -0.00001 0.01936 6 R6 -0.00226 -0.00073 0.00000 0.02217 7 R7 0.05568 -0.07959 0.00000 0.02357 8 R8 -0.00227 0.00610 -0.00003 0.03638 9 R9 -0.11998 0.54220 0.00005 0.04190 10 R10 0.00993 -0.00248 0.00013 0.04497 11 R11 0.01692 -0.00591 -0.00001 0.04923 12 R12 0.20265 0.45083 0.00004 0.05606 13 R13 0.07559 -0.10073 -0.00002 0.05664 14 R14 0.01129 -0.00259 0.00006 0.06348 15 R15 -0.00077 0.00234 0.00006 0.06726 16 R16 0.01262 -0.00089 -0.00002 0.07011 17 R17 0.01218 -0.00137 0.00001 0.07388 18 R18 0.28450 0.29237 0.00003 0.07894 19 A1 0.07032 -0.01810 -0.00005 0.08569 20 A2 -0.02803 0.00920 -0.00006 0.08754 21 A3 -0.04200 0.03228 0.00005 0.09377 22 A4 -0.01103 -0.06848 -0.00008 0.10403 23 A5 0.12967 -0.04941 -0.00017 0.11110 24 A6 -0.00488 0.01253 0.00004 0.15783 25 A7 -0.01102 0.02692 0.00002 0.15884 26 A8 -0.00929 0.00357 -0.00008 0.17294 27 A9 0.02373 -0.02687 -0.00003 0.20268 28 A10 0.00018 0.01246 0.00002 0.27707 29 A11 0.01910 -0.02039 -0.00007 0.30233 30 A12 -0.01589 0.00946 0.00009 0.31266 31 A13 0.07523 -0.06602 -0.00003 0.32576 32 A14 -0.03270 0.00855 -0.00003 0.32674 33 A15 -0.04396 0.02846 0.00001 0.32755 34 A16 0.10017 -0.04541 -0.00002 0.33121 35 A17 -0.03677 -0.01217 0.00005 0.33164 36 A18 0.15404 -0.07729 0.00002 0.33532 37 A19 0.00058 0.02576 -0.00011 0.33631 38 A20 -0.04908 0.01834 -0.00010 0.34026 39 A21 0.12749 -0.12708 0.00012 0.38656 40 A22 -0.03244 -0.04018 0.00003 0.48628 41 A23 0.16575 -0.01629 0.00001 0.52852 42 A24 0.06420 -0.04122 -0.00016 0.68063 43 A25 -0.01384 0.03371 0.000001000.00000 44 A26 -0.04709 0.03440 0.000001000.00000 45 A27 -0.02074 -0.02951 0.000001000.00000 46 A28 0.02896 0.00870 0.000001000.00000 47 A29 0.11436 -0.07707 0.000001000.00000 48 A30 0.05386 -0.08989 0.000001000.00000 49 A31 -0.03835 0.03480 0.000001000.00000 50 A32 -0.03497 0.02866 0.000001000.00000 51 A33 -0.00971 0.00170 0.000001000.00000 52 A34 -0.12406 0.07412 0.000001000.00000 53 A35 -0.14435 0.06808 0.000001000.00000 54 A36 -0.03282 0.03663 0.000001000.00000 55 D1 0.06908 -0.04736 0.000001000.00000 56 D2 0.09387 -0.02640 0.000001000.00000 57 D3 0.04599 0.04446 0.000001000.00000 58 D4 0.07078 0.06542 0.000001000.00000 59 D5 0.25803 -0.11050 0.000001000.00000 60 D6 0.28282 -0.08953 0.000001000.00000 61 D7 -0.06436 -0.01263 0.000001000.00000 62 D8 -0.07978 -0.01900 0.000001000.00000 63 D9 -0.07245 -0.01813 0.000001000.00000 64 D10 -0.07313 -0.03205 0.000001000.00000 65 D11 -0.08855 -0.03842 0.000001000.00000 66 D12 -0.08122 -0.03755 0.000001000.00000 67 D13 -0.05069 -0.03506 0.000001000.00000 68 D14 -0.06611 -0.04144 0.000001000.00000 69 D15 -0.05878 -0.04056 0.000001000.00000 70 D16 0.00330 -0.01984 0.000001000.00000 71 D17 0.02368 -0.00909 0.000001000.00000 72 D18 -0.01795 -0.04350 0.000001000.00000 73 D19 0.00243 -0.03275 0.000001000.00000 74 D20 -0.03679 0.03855 0.000001000.00000 75 D21 -0.04337 -0.01712 0.000001000.00000 76 D22 -0.25731 0.16541 0.000001000.00000 77 D23 -0.04731 -0.01128 0.000001000.00000 78 D24 -0.06093 0.03064 0.000001000.00000 79 D25 -0.06750 -0.02504 0.000001000.00000 80 D26 -0.28145 0.15750 0.000001000.00000 81 D27 -0.07144 -0.01919 0.000001000.00000 82 D28 0.00749 -0.03134 0.000001000.00000 83 D29 0.05731 -0.01164 0.000001000.00000 84 D30 0.03856 -0.04188 0.000001000.00000 85 D31 0.02817 -0.01323 0.000001000.00000 86 D32 0.07799 0.00647 0.000001000.00000 87 D33 0.05924 -0.02376 0.000001000.00000 88 D34 -0.00324 -0.02174 0.000001000.00000 89 D35 0.04658 -0.00204 0.000001000.00000 90 D36 0.02783 -0.03227 0.000001000.00000 91 D37 0.15177 -0.14477 0.000001000.00000 92 D38 -0.05842 0.02489 0.000001000.00000 93 D39 -0.05228 -0.00456 0.000001000.00000 94 D40 0.01837 0.01766 0.000001000.00000 95 D41 0.05930 0.00516 0.000001000.00000 96 D42 0.06693 -0.01690 0.000001000.00000 97 D43 0.03572 0.02590 0.000001000.00000 98 D44 0.18013 -0.04777 0.000001000.00000 99 D45 -0.03398 0.11879 0.000001000.00000 100 D46 -0.14442 0.05656 0.000001000.00000 101 D47 -0.00001 -0.01711 0.000001000.00000 102 D48 -0.21412 0.14946 0.000001000.00000 103 D49 0.07134 -0.03571 0.000001000.00000 104 D50 0.21575 -0.10938 0.000001000.00000 105 D51 0.00164 0.05718 0.000001000.00000 106 D52 0.06346 -0.04896 0.000001000.00000 107 D53 -0.14918 0.05381 0.000001000.00000 108 D54 -0.01926 0.04255 0.000001000.00000 109 D55 0.18474 -0.06002 0.000001000.00000 110 D56 0.09771 -0.08218 0.000001000.00000 RFO step: Lambda0=2.619040622D-07 Lambda=-3.19129163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189601 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 -0.00008 0.00000 -0.00054 -0.00054 2.61126 R2 4.00435 -0.00017 0.00000 0.00038 0.00038 4.00473 R3 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R4 2.08023 -0.00004 0.00000 -0.00010 -0.00010 2.08013 R5 2.64052 -0.00009 0.00000 0.00014 0.00014 2.64066 R6 2.08233 -0.00005 0.00000 -0.00012 -0.00012 2.08221 R7 2.61187 -0.00006 0.00000 -0.00029 -0.00029 2.61158 R8 2.08246 -0.00010 0.00000 -0.00013 -0.00013 2.08233 R9 4.00215 -0.00005 0.00000 0.00290 0.00290 4.00505 R10 2.07669 -0.00002 0.00000 -0.00003 -0.00003 2.07666 R11 2.08034 -0.00008 0.00000 -0.00016 -0.00016 2.08018 R12 4.53442 0.00006 0.00000 0.00501 0.00501 4.53943 R13 2.61352 0.00006 0.00000 -0.00027 -0.00027 2.61325 R14 2.07810 -0.00004 0.00000 -0.00002 -0.00002 2.07808 R15 2.07900 0.00001 0.00000 0.00012 0.00012 2.07912 R16 2.07810 -0.00004 0.00000 -0.00007 -0.00007 2.07803 R17 2.07902 0.00003 0.00000 0.00006 0.00006 2.07908 R18 4.37850 0.00001 0.00000 0.00121 0.00121 4.37971 A1 1.73450 0.00005 0.00000 -0.00001 -0.00001 1.73449 A2 2.09406 -0.00001 0.00000 0.00007 0.00007 2.09413 A3 2.11630 -0.00001 0.00000 0.00007 0.00007 2.11637 A4 1.77377 -0.00001 0.00000 -0.00048 -0.00048 1.77329 A5 1.55090 0.00000 0.00000 -0.00028 -0.00028 1.55062 A6 2.00265 0.00001 0.00000 0.00017 0.00017 2.00282 A7 2.11525 0.00000 0.00000 0.00006 0.00006 2.11531 A8 2.08810 -0.00001 0.00000 -0.00002 -0.00002 2.08808 A9 2.06631 0.00001 0.00000 -0.00002 -0.00002 2.06630 A10 2.11516 -0.00002 0.00000 0.00019 0.00019 2.11536 A11 2.06642 0.00002 0.00000 -0.00010 -0.00010 2.06632 A12 2.08804 0.00001 0.00000 -0.00003 -0.00003 2.08801 A13 1.73193 0.00006 0.00000 0.00075 0.00075 1.73268 A14 2.09441 -0.00002 0.00000 -0.00018 -0.00018 2.09423 A15 2.11594 -0.00001 0.00000 0.00021 0.00021 2.11615 A16 1.56112 0.00007 0.00000 0.00282 0.00282 1.56394 A17 1.77291 0.00002 0.00000 -0.00051 -0.00051 1.77240 A18 1.55479 -0.00004 0.00000 -0.00146 -0.00146 1.55333 A19 2.00256 0.00001 0.00000 0.00044 0.00044 2.00300 A20 1.47935 0.00002 0.00000 -0.00178 -0.00178 1.47757 A21 2.01996 -0.00006 0.00000 -0.00249 -0.00250 2.01746 A22 1.91994 -0.00007 0.00000 -0.00021 -0.00021 1.91973 A23 1.58434 0.00007 0.00000 0.00133 0.00133 1.58567 A24 1.57066 0.00008 0.00000 0.00211 0.00211 1.57276 A25 2.09484 -0.00001 0.00000 0.00014 0.00014 2.09498 A26 2.09449 -0.00001 0.00000 -0.00031 -0.00031 2.09418 A27 2.01296 -0.00001 0.00000 -0.00124 -0.00125 2.01171 A28 1.91818 0.00002 0.00000 0.00007 0.00007 1.91825 A29 1.58503 0.00001 0.00000 0.00007 0.00007 1.58510 A30 1.57583 -0.00001 0.00000 -0.00130 -0.00130 1.57453 A31 2.09472 0.00000 0.00000 0.00020 0.00020 2.09492 A32 2.09376 0.00000 0.00000 0.00019 0.00019 2.09395 A33 2.01211 -0.00001 0.00000 0.00009 0.00009 2.01220 A34 1.39635 0.00006 0.00000 0.00276 0.00276 1.39910 A35 1.08123 -0.00005 0.00000 -0.00075 -0.00075 1.08048 A36 1.38211 -0.00009 0.00000 -0.00066 -0.00067 1.38144 D1 -1.04222 0.00000 0.00000 -0.00034 -0.00034 -1.04256 D2 1.92061 -0.00001 0.00000 -0.00019 -0.00019 1.92041 D3 -2.95056 -0.00002 0.00000 0.00023 0.00023 -2.95034 D4 0.01226 -0.00002 0.00000 0.00037 0.00037 0.01263 D5 0.60533 0.00003 0.00000 -0.00067 -0.00067 0.60466 D6 -2.71504 0.00002 0.00000 -0.00052 -0.00052 -2.71556 D7 0.89880 0.00001 0.00000 0.00318 0.00318 0.90198 D8 -1.23920 0.00001 0.00000 0.00292 0.00292 -1.23628 D9 3.03175 0.00001 0.00000 0.00285 0.00285 3.03459 D10 3.05327 0.00001 0.00000 0.00309 0.00309 3.05636 D11 0.91527 0.00001 0.00000 0.00282 0.00282 0.91810 D12 -1.09696 0.00001 0.00000 0.00275 0.00275 -1.09421 D13 -1.22202 0.00002 0.00000 0.00316 0.00316 -1.21885 D14 2.92317 0.00002 0.00000 0.00290 0.00290 2.92607 D15 0.91093 0.00002 0.00000 0.00283 0.00283 0.91376 D16 0.00004 0.00001 0.00000 -0.00046 -0.00046 -0.00042 D17 2.96477 0.00000 0.00000 -0.00006 -0.00006 2.96471 D18 -2.96496 0.00001 0.00000 -0.00060 -0.00060 -2.96555 D19 -0.00023 0.00001 0.00000 -0.00020 -0.00020 -0.00043 D20 1.04413 -0.00001 0.00000 -0.00086 -0.00086 1.04326 D21 2.94984 0.00005 0.00000 -0.00105 -0.00105 2.94878 D22 -0.60637 0.00001 0.00000 0.00036 0.00036 -0.60600 D23 1.49031 -0.00002 0.00000 -0.00064 -0.00064 1.48966 D24 -1.91845 0.00000 0.00000 -0.00125 -0.00125 -1.91970 D25 -0.01274 0.00005 0.00000 -0.00144 -0.00144 -0.01418 D26 2.71424 0.00001 0.00000 -0.00003 -0.00003 2.71422 D27 -1.47227 -0.00002 0.00000 -0.00103 -0.00104 -1.47330 D28 -0.91083 0.00002 0.00000 0.00384 0.00384 -0.90698 D29 1.22744 0.00002 0.00000 0.00453 0.00453 1.23197 D30 -3.04275 0.00001 0.00000 0.00333 0.00333 -3.03942 D31 -3.06447 0.00001 0.00000 0.00394 0.00394 -3.06053 D32 -0.92621 0.00001 0.00000 0.00463 0.00463 -0.92159 D33 1.08679 0.00000 0.00000 0.00342 0.00343 1.09021 D34 1.21012 0.00001 0.00000 0.00385 0.00385 1.21397 D35 -2.93481 0.00001 0.00000 0.00454 0.00454 -2.93027 D36 -0.92181 0.00000 0.00000 0.00334 0.00334 -0.91847 D37 2.14395 0.00004 0.00000 -0.00134 -0.00134 2.14261 D38 -1.39188 0.00000 0.00000 -0.00013 -0.00013 -1.39202 D39 0.28961 0.00000 0.00000 -0.00337 -0.00337 0.28625 D40 -1.94861 -0.00001 0.00000 0.00370 0.00371 -1.94490 D41 2.23669 0.00002 0.00000 0.00409 0.00409 2.24078 D42 0.22991 0.00000 0.00000 0.00478 0.00477 0.23469 D43 0.00703 -0.00002 0.00000 -0.00403 -0.00403 0.00300 D44 1.80649 0.00000 0.00000 -0.00380 -0.00379 1.80269 D45 -1.78037 -0.00002 0.00000 -0.00254 -0.00254 -1.78291 D46 -1.79281 -0.00005 0.00000 -0.00564 -0.00564 -1.79846 D47 0.00665 -0.00003 0.00000 -0.00540 -0.00540 0.00124 D48 2.70297 -0.00006 0.00000 -0.00415 -0.00415 2.69882 D49 1.78947 0.00003 0.00000 -0.00168 -0.00168 1.78778 D50 -2.69426 0.00005 0.00000 -0.00144 -0.00144 -2.69571 D51 0.00206 0.00002 0.00000 -0.00019 -0.00019 0.00187 D52 1.98557 -0.00004 0.00000 0.00064 0.00064 1.98620 D53 -1.57705 -0.00012 0.00000 -0.00294 -0.00294 -1.57999 D54 -1.58126 0.00003 0.00000 -0.00216 -0.00216 -1.58342 D55 1.98127 0.00010 0.00000 0.00130 0.00130 1.98256 D56 -0.85216 0.00001 0.00000 0.00282 0.00282 -0.84934 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009006 0.001800 NO RMS Displacement 0.001896 0.001200 NO Predicted change in Energy=-1.463861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301482 0.303008 1.937193 2 6 0 -1.075542 0.194067 1.974046 3 6 0 -1.892453 1.327295 1.940761 4 6 0 -1.352312 2.597402 1.870294 5 6 0 -0.291017 2.416461 0.044727 6 6 0 0.519681 1.296642 0.078124 7 1 0 0.919307 -0.592564 1.782967 8 1 0 0.821148 1.143527 2.422109 9 1 0 -1.547112 -0.795241 1.860110 10 1 0 -2.976590 1.187768 1.801447 11 1 0 -2.001348 3.459610 1.662979 12 1 0 -0.405163 2.843860 2.374177 13 1 0 0.222472 0.385781 -0.461521 14 1 0 1.599632 1.405042 0.258130 15 1 0 -1.234079 2.396557 -0.520537 16 1 0 0.144505 3.415366 0.196402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381817 0.000000 3 C 2.421266 1.397376 0.000000 4 C 2.829090 2.421443 1.381988 0.000000 5 C 2.898132 3.045782 2.710318 2.119382 0.000000 6 C 2.119211 2.711997 3.047745 2.899690 1.382875 7 H 1.098883 2.152840 3.408337 3.917112 3.679756 8 H 1.100758 2.167871 2.762082 2.672486 2.917057 9 H 2.151602 1.101857 2.151959 3.398247 3.897233 10 H 3.398085 2.152027 1.101921 2.151764 3.436285 11 H 3.916931 3.408467 2.153087 1.098922 2.575292 12 H 2.673243 2.762411 2.167913 1.100786 2.371083 13 H 2.401442 2.766510 3.336212 3.578906 2.154906 14 H 2.391427 3.401086 3.877106 3.568580 2.154777 15 H 3.575099 3.331523 2.763107 2.402163 1.099675 16 H 3.569561 3.876249 3.398827 2.389862 1.100225 6 7 8 9 10 6 C 0.000000 7 H 2.575906 0.000000 8 H 2.368247 1.852606 0.000000 9 H 3.438471 2.475935 3.111803 0.000000 10 H 3.899437 4.283450 3.848376 2.445235 0.000000 11 H 3.680459 4.996472 3.729209 4.283567 2.476194 12 H 2.919088 3.729981 2.096966 3.848554 3.111736 13 H 1.099644 2.545676 3.041038 3.149002 3.999775 14 H 1.100203 2.603536 2.314569 4.160479 4.834340 15 H 2.154968 4.344888 3.801738 3.994127 3.144698 16 H 2.154933 4.379614 3.251596 4.833085 4.156874 11 12 13 14 15 11 H 0.000000 12 H 1.852770 0.000000 13 H 4.348252 3.804899 0.000000 14 H 4.377431 3.250700 1.858322 0.000000 15 H 2.546865 3.044101 2.483595 3.101507 0.000000 16 H 2.599517 2.317641 3.101181 2.482460 1.858081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376768 1.416265 0.511764 2 6 0 1.251591 0.704540 -0.286705 3 6 0 1.258319 -0.692820 -0.286457 4 6 0 0.390640 -1.412791 0.512707 5 6 0 -1.451789 -0.698100 -0.253094 6 6 0 -1.460100 0.684748 -0.251031 7 1 0 0.259837 2.499480 0.368532 8 1 0 0.084121 1.048743 1.507231 9 1 0 1.837620 1.231134 -1.057002 10 1 0 1.849088 -1.214074 -1.056856 11 1 0 0.282952 -2.496939 0.368982 12 1 0 0.095985 -1.048189 1.508686 13 1 0 -1.308584 1.237394 -1.189563 14 1 0 -2.007304 1.229981 0.532382 15 1 0 -1.292494 -1.246146 -1.193070 16 1 0 -1.993790 -1.252438 0.527572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756768 3.8587655 2.4539929 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1976927926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000083 0.000326 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655539379 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092527 0.000019645 -0.000043133 2 6 -0.000044840 -0.000039193 0.000060741 3 6 -0.000056790 0.000138056 0.000064905 4 6 -0.000033281 -0.000153681 -0.000092746 5 6 -0.000026603 0.000130817 0.000023062 6 6 -0.000072332 -0.000042424 0.000079602 7 1 0.000022520 -0.000007183 0.000039473 8 1 -0.000022330 0.000003715 0.000017178 9 1 -0.000001795 0.000003645 -0.000030117 10 1 0.000049117 0.000001859 -0.000034014 11 1 0.000001445 -0.000003908 0.000093439 12 1 0.000008289 -0.000029688 -0.000114314 13 1 -0.000000266 0.000027944 -0.000015277 14 1 0.000017025 -0.000020346 -0.000025065 15 1 0.000044162 -0.000035215 -0.000015417 16 1 0.000023154 0.000005956 -0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153681 RMS 0.000055187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106205 RMS 0.000022810 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04112 0.00323 0.01049 0.01170 0.01899 Eigenvalues --- 0.02202 0.02357 0.03575 0.04183 0.04397 Eigenvalues --- 0.04894 0.05603 0.05652 0.06332 0.06737 Eigenvalues --- 0.07000 0.07358 0.07841 0.08553 0.08751 Eigenvalues --- 0.09352 0.10386 0.11055 0.15785 0.15884 Eigenvalues --- 0.17296 0.20284 0.27715 0.30134 0.31198 Eigenvalues --- 0.32573 0.32672 0.32756 0.33119 0.33161 Eigenvalues --- 0.33532 0.33636 0.34007 0.38667 0.48748 Eigenvalues --- 0.53426 0.687011000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.53617 0.44712 0.33000 0.28481 0.16617 D26 D48 D37 A21 D45 1 0.16052 0.15353 -0.14021 -0.12846 0.12481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04490 -0.09792 -0.00003 -0.04112 2 R2 -0.10817 0.33000 -0.00001 0.00323 3 R3 0.00995 -0.00358 0.00000 0.01049 4 R4 0.01099 -0.00907 0.00000 0.01170 5 R5 -0.04244 0.08019 -0.00003 0.01899 6 R6 -0.00224 -0.00099 0.00000 0.02202 7 R7 0.05571 -0.08175 0.00000 0.02357 8 R8 -0.00226 0.00513 -0.00002 0.03575 9 R9 -0.12070 0.53617 0.00003 0.04183 10 R10 0.00995 -0.00300 0.00006 0.04397 11 R11 0.01689 -0.00678 0.00004 0.04894 12 R12 0.20168 0.44712 0.00004 0.05603 13 R13 0.07569 -0.10127 -0.00002 0.05652 14 R14 0.01144 -0.00326 0.00003 0.06332 15 R15 -0.00073 0.00251 0.00003 0.06737 16 R16 0.01264 -0.00132 0.00000 0.07000 17 R17 0.01218 -0.00133 -0.00002 0.07358 18 R18 0.28426 0.28481 0.00001 0.07841 19 A1 0.07038 -0.01597 -0.00004 0.08553 20 A2 -0.02803 0.00914 -0.00005 0.08751 21 A3 -0.04194 0.03288 0.00003 0.09352 22 A4 -0.01095 -0.06851 -0.00005 0.10386 23 A5 0.12969 -0.05273 -0.00011 0.11055 24 A6 -0.00483 0.01229 0.00001 0.15785 25 A7 -0.01102 0.02799 0.00001 0.15884 26 A8 -0.00930 0.00331 -0.00003 0.17296 27 A9 0.02373 -0.02769 0.00002 0.20284 28 A10 0.00017 0.01076 0.00002 0.27715 29 A11 0.01911 -0.01903 0.00006 0.30134 30 A12 -0.01589 0.00943 -0.00003 0.31198 31 A13 0.07525 -0.06345 0.00001 0.32573 32 A14 -0.03264 0.00681 0.00001 0.32672 33 A15 -0.04386 0.02755 0.00000 0.32756 34 A16 0.09984 -0.04550 0.00001 0.33119 35 A17 -0.03673 -0.00771 0.00003 0.33161 36 A18 0.15411 -0.07978 0.00003 0.33532 37 A19 0.00062 0.02640 -0.00003 0.33636 38 A20 -0.04871 0.02438 -0.00001 0.34007 39 A21 0.12761 -0.12846 0.00001 0.38667 40 A22 -0.03233 -0.03858 0.00001 0.48748 41 A23 0.16561 -0.01530 -0.00013 0.53426 42 A24 0.06414 -0.04266 -0.00003 0.68701 43 A25 -0.01406 0.03296 0.000001000.00000 44 A26 -0.04724 0.03548 0.000001000.00000 45 A27 -0.02098 -0.03008 0.000001000.00000 46 A28 0.02902 0.00645 0.000001000.00000 47 A29 0.11433 -0.08147 0.000001000.00000 48 A30 0.05398 -0.08870 0.000001000.00000 49 A31 -0.03834 0.03627 0.000001000.00000 50 A32 -0.03494 0.02861 0.000001000.00000 51 A33 -0.00958 0.00249 0.000001000.00000 52 A34 -0.12452 0.07380 0.000001000.00000 53 A35 -0.14430 0.06670 0.000001000.00000 54 A36 -0.03289 0.03474 0.000001000.00000 55 D1 0.06920 -0.04575 0.000001000.00000 56 D2 0.09400 -0.02492 0.000001000.00000 57 D3 0.04598 0.04470 0.000001000.00000 58 D4 0.07077 0.06554 0.000001000.00000 59 D5 0.25824 -0.11139 0.000001000.00000 60 D6 0.28303 -0.09056 0.000001000.00000 61 D7 -0.06468 -0.01896 0.000001000.00000 62 D8 -0.08014 -0.02444 0.000001000.00000 63 D9 -0.07275 -0.02448 0.000001000.00000 64 D10 -0.07344 -0.03767 0.000001000.00000 65 D11 -0.08890 -0.04315 0.000001000.00000 66 D12 -0.08151 -0.04319 0.000001000.00000 67 D13 -0.05103 -0.04158 0.000001000.00000 68 D14 -0.06649 -0.04706 0.000001000.00000 69 D15 -0.05910 -0.04710 0.000001000.00000 70 D16 0.00331 -0.01783 0.000001000.00000 71 D17 0.02367 -0.00947 0.000001000.00000 72 D18 -0.01795 -0.04141 0.000001000.00000 73 D19 0.00242 -0.03305 0.000001000.00000 74 D20 -0.03682 0.03774 0.000001000.00000 75 D21 -0.04333 -0.01143 0.000001000.00000 76 D22 -0.25748 0.16617 0.000001000.00000 77 D23 -0.04738 -0.01269 0.000001000.00000 78 D24 -0.06093 0.03210 0.000001000.00000 79 D25 -0.06745 -0.01708 0.000001000.00000 80 D26 -0.28160 0.16052 0.000001000.00000 81 D27 -0.07150 -0.01833 0.000001000.00000 82 D28 0.00714 -0.03620 0.000001000.00000 83 D29 0.05675 -0.01655 0.000001000.00000 84 D30 0.03840 -0.04752 0.000001000.00000 85 D31 0.02777 -0.01860 0.000001000.00000 86 D32 0.07738 0.00104 0.000001000.00000 87 D33 0.05904 -0.02993 0.000001000.00000 88 D34 -0.00357 -0.02768 0.000001000.00000 89 D35 0.04604 -0.00804 0.000001000.00000 90 D36 0.02769 -0.03901 0.000001000.00000 91 D37 0.15187 -0.14021 0.000001000.00000 92 D38 -0.05857 0.02432 0.000001000.00000 93 D39 -0.05200 0.00192 0.000001000.00000 94 D40 0.01790 0.01233 0.000001000.00000 95 D41 0.05891 0.00189 0.000001000.00000 96 D42 0.06657 -0.02401 0.000001000.00000 97 D43 0.03607 0.03187 0.000001000.00000 98 D44 0.18052 -0.04814 0.000001000.00000 99 D45 -0.03384 0.12481 0.000001000.00000 100 D46 -0.14388 0.06060 0.000001000.00000 101 D47 0.00057 -0.01942 0.000001000.00000 102 D48 -0.21380 0.15353 0.000001000.00000 103 D49 0.07156 -0.02993 0.000001000.00000 104 D50 0.21601 -0.10994 0.000001000.00000 105 D51 0.00164 0.06301 0.000001000.00000 106 D52 0.06356 -0.04659 0.000001000.00000 107 D53 -0.14871 0.05497 0.000001000.00000 108 D54 -0.01901 0.04415 0.000001000.00000 109 D55 0.18450 -0.05673 0.000001000.00000 110 D56 0.09746 -0.08853 0.000001000.00000 RFO step: Lambda0=1.570956765D-08 Lambda=-5.58935391D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048808 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00006 0.00000 0.00009 0.00009 2.61134 R2 4.00473 0.00001 0.00000 -0.00023 -0.00023 4.00449 R3 2.07659 0.00001 0.00000 0.00005 0.00005 2.07663 R4 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R5 2.64066 0.00003 0.00000 0.00019 0.00019 2.64085 R6 2.08221 0.00000 0.00000 0.00001 0.00001 2.08221 R7 2.61158 -0.00011 0.00000 -0.00032 -0.00032 2.61126 R8 2.08233 -0.00004 0.00000 -0.00011 -0.00011 2.08222 R9 4.00505 -0.00001 0.00000 0.00100 0.00100 4.00605 R10 2.07666 -0.00002 0.00000 -0.00006 -0.00006 2.07660 R11 2.08018 -0.00004 0.00000 -0.00009 -0.00009 2.08010 R12 4.53943 0.00000 0.00000 0.00108 0.00108 4.54051 R13 2.61325 0.00001 0.00000 -0.00006 -0.00006 2.61320 R14 2.07808 -0.00002 0.00000 -0.00007 -0.00007 2.07802 R15 2.07912 0.00000 0.00000 -0.00002 -0.00002 2.07911 R16 2.07803 -0.00002 0.00000 -0.00004 -0.00004 2.07798 R17 2.07908 0.00001 0.00000 0.00004 0.00004 2.07912 R18 4.37971 -0.00003 0.00000 0.00016 0.00016 4.37987 A1 1.73449 -0.00002 0.00000 -0.00013 -0.00013 1.73437 A2 2.09413 0.00000 0.00000 0.00005 0.00005 2.09418 A3 2.11637 -0.00001 0.00000 -0.00012 -0.00012 2.11625 A4 1.77329 0.00003 0.00000 0.00013 0.00013 1.77342 A5 1.55062 0.00002 0.00000 0.00020 0.00020 1.55082 A6 2.00282 0.00000 0.00000 -0.00001 -0.00001 2.00281 A7 2.11531 -0.00001 0.00000 -0.00011 -0.00011 2.11520 A8 2.08808 0.00001 0.00000 0.00004 0.00004 2.08812 A9 2.06630 0.00000 0.00000 0.00002 0.00002 2.06632 A10 2.11536 0.00000 0.00000 -0.00009 -0.00009 2.11526 A11 2.06632 0.00000 0.00000 0.00002 0.00002 2.06634 A12 2.08801 0.00000 0.00000 0.00008 0.00008 2.08809 A13 1.73268 0.00004 0.00000 0.00028 0.00028 1.73296 A14 2.09423 -0.00002 0.00000 0.00004 0.00004 2.09427 A15 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A16 1.56394 0.00004 0.00000 0.00063 0.00063 1.56457 A17 1.77240 0.00002 0.00000 0.00029 0.00029 1.77269 A18 1.55333 -0.00004 0.00000 -0.00079 -0.00079 1.55254 A19 2.00300 0.00000 0.00000 0.00003 0.00003 2.00303 A20 1.47757 0.00003 0.00000 0.00017 0.00017 1.47774 A21 2.01746 -0.00004 0.00000 -0.00099 -0.00099 2.01647 A22 1.91973 -0.00003 0.00000 -0.00042 -0.00042 1.91931 A23 1.58567 0.00001 0.00000 0.00012 0.00012 1.58579 A24 1.57276 0.00003 0.00000 0.00062 0.00062 1.57338 A25 2.09498 0.00000 0.00000 0.00004 0.00004 2.09502 A26 2.09418 -0.00001 0.00000 -0.00002 -0.00002 2.09416 A27 2.01171 0.00001 0.00000 -0.00015 -0.00015 2.01156 A28 1.91825 0.00003 0.00000 0.00026 0.00026 1.91851 A29 1.58510 0.00002 0.00000 0.00027 0.00027 1.58537 A30 1.57453 -0.00002 0.00000 -0.00028 -0.00028 1.57425 A31 2.09492 -0.00001 0.00000 -0.00007 -0.00007 2.09485 A32 2.09395 0.00000 0.00000 0.00004 0.00004 2.09399 A33 2.01220 0.00000 0.00000 -0.00009 -0.00009 2.01211 A34 1.39910 0.00004 0.00000 0.00096 0.00096 1.40006 A35 1.08048 -0.00001 0.00000 0.00002 0.00002 1.08050 A36 1.38144 -0.00004 0.00000 -0.00038 -0.00038 1.38106 D1 -1.04256 0.00000 0.00000 -0.00031 -0.00031 -1.04287 D2 1.92041 0.00000 0.00000 -0.00062 -0.00062 1.91979 D3 -2.95034 -0.00002 0.00000 -0.00040 -0.00040 -2.95073 D4 0.01263 -0.00002 0.00000 -0.00071 -0.00071 0.01193 D5 0.60466 0.00001 0.00000 -0.00018 -0.00018 0.60448 D6 -2.71556 0.00000 0.00000 -0.00048 -0.00048 -2.71604 D7 0.90198 0.00000 0.00000 0.00100 0.00100 0.90298 D8 -1.23628 0.00000 0.00000 0.00089 0.00089 -1.23539 D9 3.03459 0.00001 0.00000 0.00098 0.00098 3.03557 D10 3.05636 0.00001 0.00000 0.00105 0.00105 3.05741 D11 0.91810 0.00001 0.00000 0.00094 0.00094 0.91904 D12 -1.09421 0.00001 0.00000 0.00103 0.00103 -1.09318 D13 -1.21885 0.00001 0.00000 0.00110 0.00110 -1.21776 D14 2.92607 0.00001 0.00000 0.00099 0.00099 2.92706 D15 0.91376 0.00002 0.00000 0.00107 0.00107 0.91484 D16 -0.00042 0.00001 0.00000 0.00004 0.00004 -0.00038 D17 2.96471 0.00001 0.00000 0.00006 0.00006 2.96477 D18 -2.96555 0.00002 0.00000 0.00034 0.00034 -2.96521 D19 -0.00043 0.00001 0.00000 0.00036 0.00036 -0.00007 D20 1.04326 0.00000 0.00000 -0.00012 -0.00012 1.04315 D21 2.94878 0.00005 0.00000 0.00044 0.00044 2.94922 D22 -0.60600 0.00002 0.00000 0.00065 0.00065 -0.60535 D23 1.48966 0.00000 0.00000 -0.00012 -0.00012 1.48954 D24 -1.91970 0.00001 0.00000 -0.00013 -0.00013 -1.91983 D25 -0.01418 0.00006 0.00000 0.00043 0.00043 -0.01376 D26 2.71422 0.00003 0.00000 0.00064 0.00064 2.71485 D27 -1.47330 0.00000 0.00000 -0.00013 -0.00013 -1.47344 D28 -0.90698 0.00000 0.00000 0.00077 0.00077 -0.90621 D29 1.23197 -0.00001 0.00000 0.00077 0.00077 1.23273 D30 -3.03942 0.00000 0.00000 0.00063 0.00063 -3.03880 D31 -3.06053 -0.00001 0.00000 0.00053 0.00053 -3.06000 D32 -0.92159 -0.00001 0.00000 0.00053 0.00053 -0.92106 D33 1.09021 -0.00001 0.00000 0.00039 0.00039 1.09060 D34 1.21397 0.00000 0.00000 0.00065 0.00065 1.21462 D35 -2.93027 -0.00001 0.00000 0.00064 0.00064 -2.92962 D36 -0.91847 0.00000 0.00000 0.00050 0.00050 -0.91797 D37 2.14261 0.00003 0.00000 -0.00041 -0.00041 2.14220 D38 -1.39202 -0.00001 0.00000 -0.00020 -0.00020 -1.39222 D39 0.28625 0.00001 0.00000 -0.00049 -0.00049 0.28576 D40 -1.94490 -0.00003 0.00000 0.00056 0.00056 -1.94434 D41 2.24078 0.00000 0.00000 0.00060 0.00060 2.24138 D42 0.23469 -0.00001 0.00000 0.00060 0.00060 0.23529 D43 0.00300 -0.00003 0.00000 -0.00109 -0.00109 0.00191 D44 1.80269 0.00000 0.00000 -0.00060 -0.00060 1.80209 D45 -1.78291 -0.00002 0.00000 -0.00093 -0.00093 -1.78384 D46 -1.79846 -0.00002 0.00000 -0.00098 -0.00098 -1.79943 D47 0.00124 0.00001 0.00000 -0.00049 -0.00049 0.00075 D48 2.69882 -0.00001 0.00000 -0.00082 -0.00082 2.69800 D49 1.78778 -0.00001 0.00000 -0.00060 -0.00060 1.78718 D50 -2.69571 0.00002 0.00000 -0.00011 -0.00011 -2.69582 D51 0.00187 -0.00001 0.00000 -0.00044 -0.00044 0.00143 D52 1.98620 -0.00003 0.00000 -0.00041 -0.00041 1.98580 D53 -1.57999 -0.00004 0.00000 -0.00074 -0.00074 -1.58072 D54 -1.58342 0.00002 0.00000 -0.00006 -0.00006 -1.58348 D55 1.98256 0.00003 0.00000 0.00025 0.00025 1.98282 D56 -0.84934 0.00000 0.00000 0.00032 0.00032 -0.84902 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-2.715886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301590 0.303321 1.937341 2 6 0 -1.075450 0.193980 1.974140 3 6 0 -1.892617 1.327147 1.940859 4 6 0 -1.352646 2.597142 1.870418 5 6 0 -0.290665 2.416739 0.044582 6 6 0 0.519331 1.296452 0.078091 7 1 0 0.919752 -0.592112 1.783479 8 1 0 0.820869 1.144107 2.422208 9 1 0 -1.546786 -0.795403 1.859862 10 1 0 -2.976677 1.187458 1.801562 11 1 0 -2.001759 3.459349 1.663523 12 1 0 -0.405254 2.843500 2.373792 13 1 0 0.221519 0.385779 -0.461491 14 1 0 1.599419 1.404198 0.257802 15 1 0 -1.233482 2.397559 -0.521045 16 1 0 0.145465 3.415365 0.196284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.421318 1.397476 0.000000 4 C 2.828885 2.421319 1.381817 0.000000 5 C 2.898248 3.046267 2.710965 2.119912 0.000000 6 C 2.119087 2.711784 3.047678 2.899746 1.382845 7 H 1.098908 2.152933 3.408481 3.916975 3.679954 8 H 1.100758 2.167840 2.761921 2.672068 2.916883 9 H 2.151673 1.101861 2.152065 3.398112 3.897557 10 H 3.398112 2.152079 1.101863 2.151611 3.436972 11 H 3.916747 3.408397 2.152931 1.098888 2.576015 12 H 2.672569 2.762035 2.167719 1.100739 2.370754 13 H 2.401584 2.766083 3.335721 3.578537 2.154819 14 H 2.391054 3.400789 3.877233 3.569080 2.154790 15 H 3.575743 3.332669 2.764274 2.402734 1.099639 16 H 3.569379 3.876690 3.399702 2.390931 1.100216 6 7 8 9 10 6 C 0.000000 7 H 2.575919 0.000000 8 H 2.368337 1.852622 0.000000 9 H 3.437937 2.476080 3.111869 0.000000 10 H 3.899270 4.283614 3.848173 2.445347 0.000000 11 H 3.680708 4.996394 3.728697 4.283511 2.476088 12 H 2.918640 3.729282 2.096106 3.848225 3.111613 13 H 1.099621 2.546309 3.041382 3.148139 3.999070 14 H 1.100225 2.602862 2.314830 4.159742 4.834338 15 H 2.154937 4.345731 3.801873 3.995233 3.146042 16 H 2.154886 4.379335 3.251080 4.833402 4.157915 11 12 13 14 15 11 H 0.000000 12 H 1.852722 0.000000 13 H 4.348044 3.804217 0.000000 14 H 4.378148 3.250803 1.858270 0.000000 15 H 2.547546 3.043831 2.483512 3.101402 0.000000 16 H 2.601019 2.317728 3.101104 2.482450 1.857952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376706 1.416111 0.511951 2 6 0 1.251595 0.704625 -0.286740 3 6 0 1.258464 -0.692834 -0.286569 4 6 0 0.390974 -1.412738 0.512566 5 6 0 -1.452285 -0.698094 -0.252750 6 6 0 -1.459885 0.684729 -0.251295 7 1 0 0.259801 2.499412 0.369160 8 1 0 0.084192 1.048218 1.507318 9 1 0 1.837246 1.231341 -1.057247 10 1 0 1.849207 -1.213977 -1.056981 11 1 0 0.283593 -2.496925 0.369171 12 1 0 0.095921 -1.047855 1.508273 13 1 0 -1.308085 1.236808 -1.190088 14 1 0 -2.007061 1.230631 0.531702 15 1 0 -1.293744 -1.246661 -1.192508 16 1 0 -1.994482 -1.251785 0.528226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759248 3.8581381 2.4538503 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1963377119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000027 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655134747 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021441 -0.000036780 0.000025568 2 6 0.000032179 -0.000016580 0.000028980 3 6 -0.000030636 0.000001814 0.000051926 4 6 -0.000021643 -0.000032953 -0.000068604 5 6 0.000031276 0.000089695 -0.000030620 6 6 -0.000042251 0.000020739 0.000008416 7 1 0.000007721 0.000009353 0.000029173 8 1 -0.000010672 0.000003034 0.000007673 9 1 0.000001535 0.000012531 -0.000015997 10 1 0.000011261 -0.000010930 -0.000036922 11 1 -0.000000180 0.000017066 0.000068944 12 1 0.000034010 -0.000004119 -0.000094668 13 1 -0.000008919 0.000003850 -0.000010421 14 1 0.000006589 -0.000017489 -0.000014869 15 1 0.000005744 -0.000044779 0.000013303 16 1 0.000005427 0.000005546 0.000038120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094668 RMS 0.000032162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057243 RMS 0.000013901 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04158 0.00486 0.01027 0.01248 0.01802 Eigenvalues --- 0.02187 0.02358 0.03460 0.04006 0.04207 Eigenvalues --- 0.04815 0.05533 0.05638 0.06300 0.06711 Eigenvalues --- 0.06999 0.07316 0.07799 0.08473 0.08704 Eigenvalues --- 0.09315 0.10279 0.10813 0.15791 0.15884 Eigenvalues --- 0.17298 0.20297 0.27713 0.29990 0.31137 Eigenvalues --- 0.32568 0.32671 0.32757 0.33117 0.33155 Eigenvalues --- 0.33533 0.33637 0.34002 0.38670 0.48824 Eigenvalues --- 0.54210 0.692461000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D22 1 0.53369 0.44722 0.33364 0.27496 0.17045 D26 D48 D37 A21 D45 1 0.16981 0.15063 -0.13794 -0.13483 0.12147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04487 -0.09944 0.00001 -0.04158 2 R2 -0.10802 0.33364 -0.00003 0.00486 3 R3 0.00995 -0.00382 -0.00001 0.01027 4 R4 0.01099 -0.00907 0.00001 0.01248 5 R5 -0.04246 0.07960 -0.00002 0.01802 6 R6 -0.00224 -0.00166 0.00000 0.02187 7 R7 0.05573 -0.08374 0.00000 0.02358 8 R8 -0.00224 0.00421 -0.00004 0.03460 9 R9 -0.12070 0.53369 0.00004 0.04006 10 R10 0.00995 -0.00360 -0.00001 0.04207 11 R11 0.01688 -0.00739 0.00002 0.04815 12 R12 0.20167 0.44722 0.00003 0.05533 13 R13 0.07569 -0.10221 0.00000 0.05638 14 R14 0.01147 -0.00368 0.00001 0.06300 15 R15 -0.00071 0.00315 0.00002 0.06711 16 R16 0.01264 -0.00127 0.00001 0.06999 17 R17 0.01217 -0.00122 0.00001 0.07316 18 R18 0.28433 0.27496 0.00000 0.07799 19 A1 0.07040 -0.01656 0.00003 0.08473 20 A2 -0.02804 0.00989 -0.00003 0.08704 21 A3 -0.04194 0.03319 0.00001 0.09315 22 A4 -0.01099 -0.06664 -0.00004 0.10279 23 A5 0.12968 -0.05430 -0.00005 0.10813 24 A6 -0.00485 0.01134 -0.00001 0.15791 25 A7 -0.01102 0.02913 0.00001 0.15884 26 A8 -0.00930 0.00342 0.00000 0.17298 27 A9 0.02373 -0.02921 0.00002 0.20297 28 A10 0.00019 0.00849 0.00002 0.27713 29 A11 0.01910 -0.01831 0.00006 0.29990 30 A12 -0.01590 0.01020 -0.00003 0.31137 31 A13 0.07524 -0.05907 0.00001 0.32568 32 A14 -0.03266 0.00576 0.00000 0.32671 33 A15 -0.04380 0.02674 0.00000 0.32757 34 A16 0.09976 -0.04117 0.00001 0.33117 35 A17 -0.03680 -0.00209 0.00001 0.33155 36 A18 0.15418 -0.08617 0.00000 0.33533 37 A19 0.00062 0.02669 -0.00001 0.33637 38 A20 -0.04872 0.03017 0.00002 0.34002 39 A21 0.12769 -0.13483 0.00001 0.38670 40 A22 -0.03229 -0.04017 0.00000 0.48824 41 A23 0.16560 -0.01395 0.00004 0.54210 42 A24 0.06407 -0.04080 0.00001 0.69246 43 A25 -0.01402 0.03091 0.000001000.00000 44 A26 -0.04725 0.03746 0.000001000.00000 45 A27 -0.02105 -0.03063 0.000001000.00000 46 A28 0.02900 0.00694 0.000001000.00000 47 A29 0.11431 -0.08476 0.000001000.00000 48 A30 0.05398 -0.08993 0.000001000.00000 49 A31 -0.03838 0.03633 0.000001000.00000 50 A32 -0.03495 0.02954 0.000001000.00000 51 A33 -0.00958 0.00324 0.000001000.00000 52 A34 -0.12468 0.07913 0.000001000.00000 53 A35 -0.14431 0.06545 0.000001000.00000 54 A36 -0.03282 0.03182 0.000001000.00000 55 D1 0.06921 -0.04557 0.000001000.00000 56 D2 0.09402 -0.02673 0.000001000.00000 57 D3 0.04601 0.04271 0.000001000.00000 58 D4 0.07083 0.06155 0.000001000.00000 59 D5 0.25822 -0.11337 0.000001000.00000 60 D6 0.28303 -0.09453 0.000001000.00000 61 D7 -0.06476 -0.01639 0.000001000.00000 62 D8 -0.08024 -0.02058 0.000001000.00000 63 D9 -0.07284 -0.02132 0.000001000.00000 64 D10 -0.07354 -0.03387 0.000001000.00000 65 D11 -0.08902 -0.03806 0.000001000.00000 66 D12 -0.08162 -0.03880 0.000001000.00000 67 D13 -0.05112 -0.03900 0.000001000.00000 68 D14 -0.06660 -0.04319 0.000001000.00000 69 D15 -0.05920 -0.04393 0.000001000.00000 70 D16 0.00330 -0.01610 0.000001000.00000 71 D17 0.02364 -0.01267 0.000001000.00000 72 D18 -0.01797 -0.03788 0.000001000.00000 73 D19 0.00237 -0.03444 0.000001000.00000 74 D20 -0.03677 0.03698 0.000001000.00000 75 D21 -0.04340 -0.00287 0.000001000.00000 76 D22 -0.25752 0.17045 0.000001000.00000 77 D23 -0.04735 -0.01342 0.000001000.00000 78 D24 -0.06087 0.03634 0.000001000.00000 79 D25 -0.06749 -0.00352 0.000001000.00000 80 D26 -0.28161 0.16981 0.000001000.00000 81 D27 -0.07144 -0.01407 0.000001000.00000 82 D28 0.00704 -0.03329 0.000001000.00000 83 D29 0.05663 -0.01568 0.000001000.00000 84 D30 0.03836 -0.04719 0.000001000.00000 85 D31 0.02770 -0.01792 0.000001000.00000 86 D32 0.07729 -0.00032 0.000001000.00000 87 D33 0.05902 -0.03182 0.000001000.00000 88 D34 -0.00367 -0.02634 0.000001000.00000 89 D35 0.04592 -0.00874 0.000001000.00000 90 D36 0.02765 -0.04024 0.000001000.00000 91 D37 0.15188 -0.13794 0.000001000.00000 92 D38 -0.05854 0.02224 0.000001000.00000 93 D39 -0.05195 0.00377 0.000001000.00000 94 D40 0.01781 0.01124 0.000001000.00000 95 D41 0.05880 0.00271 0.000001000.00000 96 D42 0.06645 -0.02555 0.000001000.00000 97 D43 0.03618 0.02778 0.000001000.00000 98 D44 0.18058 -0.05600 0.000001000.00000 99 D45 -0.03372 0.12147 0.000001000.00000 100 D46 -0.14379 0.05694 0.000001000.00000 101 D47 0.00061 -0.02684 0.000001000.00000 102 D48 -0.21369 0.15063 0.000001000.00000 103 D49 0.07160 -0.03178 0.000001000.00000 104 D50 0.21600 -0.11556 0.000001000.00000 105 D51 0.00170 0.06191 0.000001000.00000 106 D52 0.06361 -0.04819 0.000001000.00000 107 D53 -0.14859 0.05230 0.000001000.00000 108 D54 -0.01892 0.04574 0.000001000.00000 109 D55 0.18448 -0.05300 0.000001000.00000 110 D56 0.09741 -0.09088 0.000001000.00000 RFO step: Lambda0=2.136202392D-09 Lambda=-4.84736972D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068868 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00003 0.00000 -0.00007 -0.00007 2.61127 R2 4.00449 0.00006 0.00000 -0.00045 -0.00045 4.00404 R3 2.07663 -0.00001 0.00000 -0.00003 -0.00003 2.07660 R4 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R5 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R6 2.08221 -0.00001 0.00000 -0.00006 -0.00006 2.08215 R7 2.61126 0.00001 0.00000 0.00001 0.00001 2.61127 R8 2.08222 -0.00001 0.00000 -0.00003 -0.00003 2.08218 R9 4.00605 -0.00001 0.00000 0.00041 0.00041 4.00646 R10 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07658 R11 2.08010 -0.00001 0.00000 0.00003 0.00003 2.08012 R12 4.54051 0.00000 0.00000 0.00061 0.00061 4.54112 R13 2.61320 0.00000 0.00000 0.00002 0.00002 2.61322 R14 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07911 0.00001 0.00000 0.00005 0.00005 2.07915 R16 2.07798 0.00000 0.00000 0.00003 0.00003 2.07802 R17 2.07912 0.00000 0.00000 0.00002 0.00002 2.07915 R18 4.37987 -0.00004 0.00000 -0.00048 -0.00049 4.37939 A1 1.73437 -0.00001 0.00000 -0.00023 -0.00023 1.73414 A2 2.09418 0.00000 0.00000 0.00008 0.00008 2.09426 A3 2.11625 0.00000 0.00000 -0.00010 -0.00010 2.11615 A4 1.77342 0.00002 0.00000 0.00025 0.00025 1.77367 A5 1.55082 0.00000 0.00000 0.00024 0.00024 1.55106 A6 2.00281 0.00000 0.00000 -0.00008 -0.00008 2.00273 A7 2.11520 0.00001 0.00000 -0.00012 -0.00012 2.11509 A8 2.08812 0.00000 0.00000 0.00008 0.00008 2.08820 A9 2.06632 -0.00001 0.00000 -0.00001 -0.00001 2.06631 A10 2.11526 0.00000 0.00000 -0.00020 -0.00020 2.11506 A11 2.06634 0.00000 0.00000 -0.00004 -0.00004 2.06630 A12 2.08809 0.00001 0.00000 0.00017 0.00017 2.08826 A13 1.73296 0.00002 0.00000 0.00041 0.00041 1.73337 A14 2.09427 0.00000 0.00000 0.00013 0.00013 2.09440 A15 2.11615 0.00000 0.00000 -0.00008 -0.00008 2.11606 A16 1.56457 0.00001 0.00000 0.00077 0.00077 1.56534 A17 1.77269 0.00002 0.00000 0.00049 0.00049 1.77318 A18 1.55254 -0.00003 0.00000 -0.00097 -0.00097 1.55158 A19 2.00303 -0.00001 0.00000 -0.00004 -0.00004 2.00299 A20 1.47774 0.00002 0.00000 0.00035 0.00035 1.47809 A21 2.01647 -0.00002 0.00000 -0.00110 -0.00110 2.01537 A22 1.91931 -0.00002 0.00000 -0.00049 -0.00049 1.91883 A23 1.58579 0.00000 0.00000 0.00014 0.00014 1.58593 A24 1.57338 0.00001 0.00000 0.00073 0.00073 1.57411 A25 2.09502 -0.00001 0.00000 -0.00018 -0.00018 2.09484 A26 2.09416 0.00001 0.00000 0.00015 0.00015 2.09431 A27 2.01156 0.00001 0.00000 -0.00012 -0.00012 2.01143 A28 1.91851 0.00001 0.00000 0.00029 0.00029 1.91880 A29 1.58537 0.00000 0.00000 0.00018 0.00018 1.58555 A30 1.57425 -0.00001 0.00000 -0.00026 -0.00026 1.57399 A31 2.09485 0.00000 0.00000 -0.00018 -0.00018 2.09467 A32 2.09399 0.00000 0.00000 0.00013 0.00013 2.09412 A33 2.01211 0.00000 0.00000 -0.00005 -0.00005 2.01206 A34 1.40006 0.00003 0.00000 0.00109 0.00109 1.40115 A35 1.08050 0.00000 0.00000 -0.00007 -0.00007 1.08043 A36 1.38106 -0.00001 0.00000 -0.00051 -0.00051 1.38055 D1 -1.04287 0.00000 0.00000 -0.00038 -0.00038 -1.04325 D2 1.91979 0.00000 0.00000 -0.00068 -0.00068 1.91911 D3 -2.95073 -0.00001 0.00000 -0.00056 -0.00056 -2.95130 D4 0.01193 -0.00001 0.00000 -0.00086 -0.00086 0.01106 D5 0.60448 0.00000 0.00000 -0.00026 -0.00026 0.60422 D6 -2.71604 0.00000 0.00000 -0.00056 -0.00056 -2.71660 D7 0.90298 0.00001 0.00000 0.00149 0.00149 0.90447 D8 -1.23539 0.00001 0.00000 0.00154 0.00154 -1.23386 D9 3.03557 0.00001 0.00000 0.00158 0.00158 3.03716 D10 3.05741 0.00001 0.00000 0.00158 0.00158 3.05899 D11 0.91904 0.00001 0.00000 0.00163 0.00163 0.92066 D12 -1.09318 0.00001 0.00000 0.00168 0.00168 -1.09151 D13 -1.21776 0.00001 0.00000 0.00157 0.00157 -1.21619 D14 2.92706 0.00001 0.00000 0.00161 0.00161 2.92867 D15 0.91484 0.00001 0.00000 0.00166 0.00166 0.91650 D16 -0.00038 0.00001 0.00000 0.00008 0.00008 -0.00029 D17 2.96477 0.00001 0.00000 -0.00032 -0.00032 2.96445 D18 -2.96521 0.00001 0.00000 0.00037 0.00037 -2.96484 D19 -0.00007 0.00001 0.00000 -0.00003 -0.00003 -0.00010 D20 1.04315 0.00000 0.00000 -0.00010 -0.00010 1.04304 D21 2.94922 0.00004 0.00000 0.00082 0.00082 2.95004 D22 -0.60535 0.00002 0.00000 0.00081 0.00081 -0.60455 D23 1.48954 0.00000 0.00000 -0.00002 -0.00002 1.48952 D24 -1.91983 0.00001 0.00000 0.00032 0.00032 -1.91951 D25 -0.01376 0.00004 0.00000 0.00124 0.00124 -0.01251 D26 2.71485 0.00003 0.00000 0.00123 0.00123 2.71609 D27 -1.47344 0.00001 0.00000 0.00040 0.00040 -1.47304 D28 -0.90621 0.00001 0.00000 0.00113 0.00113 -0.90508 D29 1.23273 0.00000 0.00000 0.00087 0.00087 1.23360 D30 -3.03880 0.00001 0.00000 0.00076 0.00076 -3.03804 D31 -3.06000 0.00000 0.00000 0.00069 0.00069 -3.05931 D32 -0.92106 -0.00002 0.00000 0.00043 0.00043 -0.92063 D33 1.09060 -0.00001 0.00000 0.00032 0.00032 1.09091 D34 1.21462 0.00001 0.00000 0.00090 0.00090 1.21552 D35 -2.92962 -0.00001 0.00000 0.00064 0.00064 -2.92898 D36 -0.91797 0.00000 0.00000 0.00053 0.00053 -0.91744 D37 2.14220 0.00001 0.00000 -0.00031 -0.00031 2.14189 D38 -1.39222 0.00000 0.00000 -0.00028 -0.00028 -1.39250 D39 0.28576 0.00001 0.00000 -0.00044 -0.00044 0.28532 D40 -1.94434 -0.00001 0.00000 0.00060 0.00060 -1.94374 D41 2.24138 -0.00001 0.00000 0.00058 0.00058 2.24196 D42 0.23529 -0.00001 0.00000 0.00059 0.00059 0.23587 D43 0.00191 -0.00001 0.00000 -0.00153 -0.00153 0.00038 D44 1.80209 0.00000 0.00000 -0.00120 -0.00120 1.80089 D45 -1.78384 -0.00001 0.00000 -0.00147 -0.00147 -1.78531 D46 -1.79943 0.00001 0.00000 -0.00128 -0.00128 -1.80072 D47 0.00075 0.00002 0.00000 -0.00095 -0.00095 -0.00020 D48 2.69800 0.00000 0.00000 -0.00122 -0.00122 2.69678 D49 1.78718 -0.00001 0.00000 -0.00086 -0.00086 1.78632 D50 -2.69582 0.00000 0.00000 -0.00053 -0.00053 -2.69635 D51 0.00143 -0.00001 0.00000 -0.00079 -0.00079 0.00064 D52 1.98580 -0.00002 0.00000 -0.00054 -0.00054 1.98526 D53 -1.58072 -0.00001 0.00000 -0.00087 -0.00087 -1.58160 D54 -1.58348 0.00002 0.00000 -0.00001 -0.00001 -1.58349 D55 1.98282 0.00001 0.00000 0.00041 0.00041 1.98323 D56 -0.84902 0.00000 0.00000 0.00035 0.00035 -0.84868 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003236 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-2.412796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301704 0.303773 1.937560 2 6 0 -1.075258 0.193869 1.974213 3 6 0 -1.892757 1.326797 1.940853 4 6 0 -1.352899 2.596845 1.870386 5 6 0 -0.290253 2.417205 0.044612 6 6 0 0.518774 1.296202 0.078130 7 1 0 0.920335 -0.591417 1.784286 8 1 0 0.820478 1.144946 2.422324 9 1 0 -1.546251 -0.795602 1.859598 10 1 0 -2.976700 1.186770 1.801132 11 1 0 -2.002089 3.459155 1.664192 12 1 0 -0.405155 2.843034 2.373209 13 1 0 0.219807 0.385733 -0.461197 14 1 0 1.599084 1.402921 0.257195 15 1 0 -1.232800 2.398817 -0.521486 16 1 0 0.146587 3.415534 0.196400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381827 0.000000 3 C 2.421208 1.397478 0.000000 4 C 2.828499 2.421190 1.381823 0.000000 5 C 2.898320 3.046771 2.711593 2.120127 0.000000 6 C 2.118847 2.711311 3.047320 2.899486 1.382858 7 H 1.098892 2.152937 3.408453 3.916635 3.680190 8 H 1.100770 2.167756 2.761617 2.671370 2.916484 9 H 2.151660 1.101827 2.152033 3.397970 3.897926 10 H 3.397974 2.152044 1.101845 2.151706 3.437489 11 H 3.916456 3.408404 2.153008 1.098881 2.576641 12 H 2.671570 2.761577 2.167687 1.100754 2.369999 13 H 2.401553 2.765000 3.334422 3.577527 2.154734 14 H 2.390596 3.400303 3.877300 3.569601 2.154892 15 H 3.576425 3.333936 2.765481 2.403059 1.099636 16 H 3.569139 3.877196 3.400715 2.391848 1.100240 6 7 8 9 10 6 C 0.000000 7 H 2.575913 0.000000 8 H 2.368365 1.852571 0.000000 9 H 3.437091 2.476168 3.111879 0.000000 10 H 3.898596 4.283587 3.847881 2.445281 0.000000 11 H 3.680857 4.996210 3.727896 4.283564 2.476359 12 H 2.917828 3.728164 2.094777 3.847800 3.111804 13 H 1.099640 2.547107 3.041694 3.146522 3.997180 14 H 1.100238 2.601940 2.315289 4.158645 4.834073 15 H 2.154834 4.346731 3.801863 3.996514 3.147189 16 H 2.155012 4.379010 3.250298 4.833796 4.159023 11 12 13 14 15 11 H 0.000000 12 H 1.852703 0.000000 13 H 4.347415 3.802993 0.000000 14 H 4.379062 3.250910 1.858269 0.000000 15 H 2.548197 3.043285 2.483185 3.101245 0.000000 16 H 2.602522 2.317471 3.101207 2.482751 1.857897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378734 1.415285 0.512246 2 6 0 1.252618 0.702892 -0.286671 3 6 0 1.257578 -0.694577 -0.286730 4 6 0 0.388999 -1.413195 0.512390 5 6 0 -1.453796 -0.696019 -0.252269 6 6 0 -1.458421 0.686831 -0.251777 7 1 0 0.263537 2.498845 0.370148 8 1 0 0.085708 1.047312 1.507447 9 1 0 1.838683 1.228908 -1.057293 10 1 0 1.847300 -1.216358 -1.057467 11 1 0 0.280459 -2.497337 0.369577 12 1 0 0.093959 -1.047449 1.507800 13 1 0 -1.304984 1.237766 -1.190998 14 1 0 -2.004953 1.234581 0.530396 15 1 0 -1.296886 -1.245406 -1.191819 16 1 0 -1.997091 -1.248158 0.529078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764339 3.8578793 2.4539840 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1976725711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000002 0.000749 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654862950 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020095 -0.000038035 0.000061429 2 6 -0.000001967 -0.000023546 0.000008698 3 6 -0.000014087 0.000045380 -0.000001586 4 6 -0.000017602 -0.000018521 -0.000059079 5 6 0.000025159 0.000064947 -0.000047520 6 6 -0.000010580 0.000028992 -0.000028383 7 1 0.000010572 0.000000353 0.000010297 8 1 0.000001873 -0.000004260 0.000008199 9 1 -0.000004824 -0.000011302 -0.000000809 10 1 0.000000268 0.000002331 -0.000012071 11 1 0.000005358 0.000006923 0.000039658 12 1 0.000010689 0.000012952 -0.000060699 13 1 0.000000636 0.000006766 -0.000013385 14 1 -0.000002627 -0.000008180 -0.000009558 15 1 -0.000016107 -0.000040264 0.000040991 16 1 -0.000006856 -0.000024539 0.000063818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064947 RMS 0.000027548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075140 RMS 0.000012163 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04196 0.00449 0.01025 0.01222 0.01664 Eigenvalues --- 0.02174 0.02357 0.02919 0.03757 0.04132 Eigenvalues --- 0.04716 0.05427 0.05632 0.06281 0.06690 Eigenvalues --- 0.06985 0.07255 0.07761 0.08302 0.08660 Eigenvalues --- 0.09285 0.10112 0.10660 0.15782 0.15873 Eigenvalues --- 0.17311 0.20300 0.27680 0.29606 0.31053 Eigenvalues --- 0.32559 0.32670 0.32758 0.33111 0.33152 Eigenvalues --- 0.33534 0.33639 0.33970 0.38667 0.48844 Eigenvalues --- 0.54596 0.696911000.000001000.000001000.00000 Eigenvalues --- 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 Eigenvectors required to have negative eigenvalues: R9 R12 R2 R18 D26 1 0.53148 0.44654 0.33640 0.27564 0.16934 D22 D48 D37 A21 D45 1 0.16633 0.14818 -0.13581 -0.13207 0.12251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 -0.10003 0.00000 -0.04196 2 R2 -0.10769 0.33640 0.00000 0.00449 3 R3 0.00994 -0.00370 0.00000 0.01025 4 R4 0.01098 -0.00924 0.00000 0.01222 5 R5 -0.04247 0.07900 0.00001 0.01664 6 R6 -0.00224 -0.00147 0.00000 0.02174 7 R7 0.05571 -0.08484 0.00000 0.02357 8 R8 -0.00224 0.00408 -0.00003 0.02919 9 R9 -0.12052 0.53148 0.00001 0.03757 10 R10 0.00994 -0.00382 0.00001 0.04132 11 R11 0.01684 -0.00763 0.00001 0.04716 12 R12 0.20184 0.44654 0.00002 0.05427 13 R13 0.07566 -0.10347 0.00000 0.05632 14 R14 0.01148 -0.00365 0.00000 0.06281 15 R15 -0.00069 0.00277 0.00001 0.06690 16 R16 0.01263 -0.00147 0.00001 0.06985 17 R17 0.01217 -0.00151 0.00002 0.07255 18 R18 0.28457 0.27564 0.00000 0.07761 19 A1 0.07042 -0.01577 0.00002 0.08302 20 A2 -0.02806 0.01071 -0.00001 0.08660 21 A3 -0.04193 0.03392 0.00000 0.09285 22 A4 -0.01107 -0.06799 0.00000 0.10112 23 A5 0.12964 -0.05741 0.00001 0.10660 24 A6 -0.00486 0.01121 -0.00001 0.15782 25 A7 -0.01102 0.03004 0.00000 0.15873 26 A8 -0.00929 0.00288 0.00002 0.17311 27 A9 0.02374 -0.02986 0.00002 0.20300 28 A10 0.00021 0.00758 0.00001 0.27680 29 A11 0.01909 -0.01714 0.00009 0.29606 30 A12 -0.01591 0.00936 -0.00003 0.31053 31 A13 0.07521 -0.05893 0.00001 0.32559 32 A14 -0.03269 0.00491 0.00000 0.32670 33 A15 -0.04372 0.02571 0.00000 0.32758 34 A16 0.09967 -0.04026 0.00001 0.33111 35 A17 -0.03693 -0.00293 0.00000 0.33152 36 A18 0.15427 -0.08335 0.00001 0.33534 37 A19 0.00061 0.02778 0.00001 0.33639 38 A20 -0.04877 0.02821 0.00001 0.33970 39 A21 0.12777 -0.13207 -0.00001 0.38667 40 A22 -0.03226 -0.03627 0.00001 0.48844 41 A23 0.16562 -0.01327 -0.00003 0.54596 42 A24 0.06396 -0.04241 0.00005 0.69691 43 A25 -0.01392 0.03088 0.000001000.00000 44 A26 -0.04728 0.03812 0.000001000.00000 45 A27 -0.02115 -0.03273 0.000001000.00000 46 A28 0.02898 0.00299 0.000001000.00000 47 A29 0.11431 -0.08812 0.000001000.00000 48 A30 0.05394 -0.08965 0.000001000.00000 49 A31 -0.03839 0.03728 0.000001000.00000 50 A32 -0.03497 0.03021 0.000001000.00000 51 A33 -0.00957 0.00482 0.000001000.00000 52 A34 -0.12487 0.07634 0.000001000.00000 53 A35 -0.14430 0.06467 0.000001000.00000 54 A36 -0.03270 0.03312 0.000001000.00000 55 D1 0.06919 -0.04581 0.000001000.00000 56 D2 0.09399 -0.02893 0.000001000.00000 57 D3 0.04607 0.04328 0.000001000.00000 58 D4 0.07087 0.06016 0.000001000.00000 59 D5 0.25816 -0.11666 0.000001000.00000 60 D6 0.28296 -0.09978 0.000001000.00000 61 D7 -0.06488 -0.01612 0.000001000.00000 62 D8 -0.08040 -0.01886 0.000001000.00000 63 D9 -0.07299 -0.02115 0.000001000.00000 64 D10 -0.07367 -0.03289 0.000001000.00000 65 D11 -0.08919 -0.03562 0.000001000.00000 66 D12 -0.08179 -0.03791 0.000001000.00000 67 D13 -0.05123 -0.03897 0.000001000.00000 68 D14 -0.06676 -0.04171 0.000001000.00000 69 D15 -0.05935 -0.04400 0.000001000.00000 70 D16 0.00328 -0.01663 0.000001000.00000 71 D17 0.02362 -0.01700 0.000001000.00000 72 D18 -0.01797 -0.03648 0.000001000.00000 73 D19 0.00237 -0.03685 0.000001000.00000 74 D20 -0.03670 0.03611 0.000001000.00000 75 D21 -0.04350 -0.00501 0.000001000.00000 76 D22 -0.25753 0.16633 0.000001000.00000 77 D23 -0.04731 -0.01390 0.000001000.00000 78 D24 -0.06079 0.03912 0.000001000.00000 79 D25 -0.06759 -0.00200 0.000001000.00000 80 D26 -0.28162 0.16934 0.000001000.00000 81 D27 -0.07141 -0.01089 0.000001000.00000 82 D28 0.00686 -0.03254 0.000001000.00000 83 D29 0.05648 -0.01369 0.000001000.00000 84 D30 0.03828 -0.04734 0.000001000.00000 85 D31 0.02758 -0.01598 0.000001000.00000 86 D32 0.07719 0.00288 0.000001000.00000 87 D33 0.05900 -0.03078 0.000001000.00000 88 D34 -0.00385 -0.02606 0.000001000.00000 89 D35 0.04577 -0.00720 0.000001000.00000 90 D36 0.02757 -0.04086 0.000001000.00000 91 D37 0.15185 -0.13581 0.000001000.00000 92 D38 -0.05846 0.02208 0.000001000.00000 93 D39 -0.05190 0.00319 0.000001000.00000 94 D40 0.01769 0.01300 0.000001000.00000 95 D41 0.05867 0.00531 0.000001000.00000 96 D42 0.06630 -0.02352 0.000001000.00000 97 D43 0.03634 0.02683 0.000001000.00000 98 D44 0.18071 -0.06338 0.000001000.00000 99 D45 -0.03348 0.12251 0.000001000.00000 100 D46 -0.14367 0.05250 0.000001000.00000 101 D47 0.00069 -0.03771 0.000001000.00000 102 D48 -0.21350 0.14818 0.000001000.00000 103 D49 0.07162 -0.03183 0.000001000.00000 104 D50 0.21598 -0.12204 0.000001000.00000 105 D51 0.00179 0.06385 0.000001000.00000 106 D52 0.06363 -0.04313 0.000001000.00000 107 D53 -0.14843 0.05382 0.000001000.00000 108 D54 -0.01882 0.04195 0.000001000.00000 109 D55 0.18445 -0.05309 0.000001000.00000 110 D56 0.09732 -0.09091 0.000001000.00000 RFO step: Lambda0=4.210427146D-12 Lambda=-1.04506737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012961 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00003 0.00000 0.00004 0.00004 2.61132 R2 4.00404 0.00008 0.00000 0.00020 0.00020 4.00424 R3 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R4 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R5 2.64085 0.00004 0.00000 0.00007 0.00007 2.64092 R6 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R7 2.61127 -0.00001 0.00000 -0.00005 -0.00005 2.61121 R8 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 4.00646 -0.00001 0.00000 -0.00013 -0.00013 4.00633 R10 2.07658 -0.00001 0.00000 -0.00002 -0.00002 2.07656 R11 2.08012 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R12 4.54112 -0.00002 0.00000 0.00002 0.00002 4.54114 R13 2.61322 0.00001 0.00000 0.00000 0.00000 2.61323 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R15 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R16 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R17 2.07915 0.00000 0.00000 -0.00002 -0.00002 2.07913 R18 4.37939 -0.00004 0.00000 -0.00051 -0.00051 4.37888 A1 1.73414 -0.00002 0.00000 -0.00014 -0.00014 1.73399 A2 2.09426 0.00001 0.00000 0.00006 0.00006 2.09432 A3 2.11615 0.00000 0.00000 -0.00002 -0.00002 2.11613 A4 1.77367 0.00002 0.00000 0.00005 0.00005 1.77372 A5 1.55106 0.00001 0.00000 0.00006 0.00006 1.55112 A6 2.00273 -0.00001 0.00000 -0.00003 -0.00003 2.00270 A7 2.11509 0.00000 0.00000 -0.00004 -0.00004 2.11504 A8 2.08820 0.00000 0.00000 0.00002 0.00002 2.08822 A9 2.06631 0.00000 0.00000 0.00002 0.00002 2.06633 A10 2.11506 0.00001 0.00000 -0.00002 -0.00002 2.11505 A11 2.06630 0.00000 0.00000 0.00002 0.00002 2.06633 A12 2.08826 -0.00001 0.00000 0.00001 0.00001 2.08826 A13 1.73337 0.00000 0.00000 0.00004 0.00004 1.73341 A14 2.09440 0.00000 0.00000 0.00003 0.00003 2.09443 A15 2.11606 0.00000 0.00000 0.00000 0.00000 2.11607 A16 1.56534 0.00000 0.00000 -0.00001 -0.00001 1.56533 A17 1.77318 0.00001 0.00000 0.00033 0.00033 1.77351 A18 1.55158 -0.00001 0.00000 -0.00026 -0.00026 1.55131 A19 2.00299 -0.00001 0.00000 -0.00008 -0.00008 2.00290 A20 1.47809 0.00001 0.00000 0.00040 0.00040 1.47849 A21 2.01537 0.00000 0.00000 -0.00024 -0.00024 2.01512 A22 1.91883 0.00000 0.00000 -0.00006 -0.00006 1.91876 A23 1.58593 -0.00001 0.00000 0.00007 0.00007 1.58600 A24 1.57411 0.00000 0.00000 0.00004 0.00004 1.57415 A25 2.09484 -0.00001 0.00000 -0.00011 -0.00011 2.09474 A26 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A27 2.01143 0.00001 0.00000 0.00010 0.00010 2.01153 A28 1.91880 0.00001 0.00000 0.00004 0.00004 1.91884 A29 1.58555 0.00001 0.00000 0.00007 0.00007 1.58561 A30 1.57399 0.00000 0.00000 -0.00006 -0.00006 1.57393 A31 2.09467 -0.00001 0.00000 -0.00006 -0.00006 2.09461 A32 2.09412 0.00000 0.00000 0.00006 0.00006 2.09417 A33 2.01206 0.00000 0.00000 -0.00002 -0.00002 2.01205 A34 1.40115 0.00001 0.00000 0.00019 0.00019 1.40134 A35 1.08043 0.00000 0.00000 -0.00007 -0.00007 1.08036 A36 1.38055 0.00001 0.00000 -0.00007 -0.00007 1.38048 D1 -1.04325 0.00001 0.00000 -0.00010 -0.00010 -1.04335 D2 1.91911 0.00001 0.00000 -0.00012 -0.00012 1.91900 D3 -2.95130 0.00000 0.00000 -0.00009 -0.00009 -2.95138 D4 0.01106 0.00000 0.00000 -0.00010 -0.00010 0.01096 D5 0.60422 0.00000 0.00000 -0.00012 -0.00012 0.60410 D6 -2.71660 0.00000 0.00000 -0.00014 -0.00014 -2.71674 D7 0.90447 0.00000 0.00000 0.00012 0.00012 0.90459 D8 -1.23386 0.00000 0.00000 0.00015 0.00015 -1.23371 D9 3.03716 0.00000 0.00000 0.00017 0.00017 3.03732 D10 3.05899 0.00000 0.00000 0.00015 0.00015 3.05914 D11 0.92066 0.00000 0.00000 0.00018 0.00018 0.92084 D12 -1.09151 0.00001 0.00000 0.00020 0.00020 -1.09131 D13 -1.21619 0.00000 0.00000 0.00014 0.00014 -1.21605 D14 2.92867 0.00000 0.00000 0.00017 0.00017 2.92884 D15 0.91650 0.00000 0.00000 0.00018 0.00018 0.91668 D16 -0.00029 0.00001 0.00000 0.00013 0.00013 -0.00016 D17 2.96445 0.00001 0.00000 0.00021 0.00021 2.96466 D18 -2.96484 0.00001 0.00000 0.00015 0.00015 -2.96469 D19 -0.00010 0.00001 0.00000 0.00023 0.00023 0.00013 D20 1.04304 0.00000 0.00000 0.00005 0.00005 1.04309 D21 2.95004 0.00002 0.00000 0.00048 0.00048 2.95052 D22 -0.60455 0.00001 0.00000 0.00033 0.00033 -0.60421 D23 1.48952 0.00001 0.00000 0.00003 0.00003 1.48954 D24 -1.91951 0.00000 0.00000 -0.00003 -0.00003 -1.91954 D25 -0.01251 0.00002 0.00000 0.00040 0.00040 -0.01211 D26 2.71609 0.00001 0.00000 0.00025 0.00025 2.71634 D27 -1.47304 0.00000 0.00000 -0.00006 -0.00006 -1.47309 D28 -0.90508 0.00000 0.00000 -0.00002 -0.00002 -0.90510 D29 1.23360 -0.00001 0.00000 -0.00012 -0.00012 1.23348 D30 -3.03804 0.00000 0.00000 -0.00002 -0.00002 -3.03806 D31 -3.05931 0.00000 0.00000 -0.00018 -0.00018 -3.05949 D32 -0.92063 -0.00001 0.00000 -0.00028 -0.00028 -0.92091 D33 1.09091 0.00000 0.00000 -0.00018 -0.00018 1.09073 D34 1.21552 0.00001 0.00000 -0.00006 -0.00006 1.21546 D35 -2.92898 -0.00001 0.00000 -0.00016 -0.00016 -2.92914 D36 -0.91744 0.00001 0.00000 -0.00006 -0.00006 -0.91750 D37 2.14189 0.00000 0.00000 -0.00007 -0.00007 2.14183 D38 -1.39250 -0.00001 0.00000 -0.00018 -0.00018 -1.39268 D39 0.28532 0.00000 0.00000 0.00014 0.00014 0.28546 D40 -1.94374 -0.00001 0.00000 -0.00013 -0.00013 -1.94387 D41 2.24196 -0.00001 0.00000 -0.00014 -0.00014 2.24182 D42 0.23587 -0.00001 0.00000 -0.00021 -0.00021 0.23566 D43 0.00038 -0.00001 0.00000 -0.00007 -0.00007 0.00031 D44 1.80089 0.00000 0.00000 0.00001 0.00001 1.80091 D45 -1.78531 -0.00001 0.00000 -0.00004 -0.00004 -1.78535 D46 -1.80072 0.00001 0.00000 -0.00006 -0.00006 -1.80077 D47 -0.00020 0.00002 0.00000 0.00002 0.00002 -0.00018 D48 2.69678 0.00000 0.00000 -0.00003 -0.00003 2.69675 D49 1.78632 -0.00001 0.00000 -0.00006 -0.00006 1.78626 D50 -2.69635 0.00000 0.00000 0.00002 0.00002 -2.69633 D51 0.00064 -0.00001 0.00000 -0.00004 -0.00004 0.00060 D52 1.98526 0.00000 0.00000 -0.00006 -0.00006 1.98520 D53 -1.58160 0.00001 0.00000 -0.00007 -0.00007 -1.58167 D54 -1.58349 0.00000 0.00000 0.00012 0.00012 -1.58337 D55 1.98323 -0.00001 0.00000 0.00017 0.00017 1.98340 D56 -0.84868 0.00000 0.00000 -0.00012 -0.00012 -0.84880 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-5.225205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 1.3351 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1188 1.4454 1.5186 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0989 1.0977 1.1218 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1008 1.0976 1.1251 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 1.4495 1.3378 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1018 1.1053 1.0983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 1.335 1.4833 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1018 1.1053 1.0983 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1201 1.5642 1.5186 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0989 1.0977 1.1218 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1008 1.0976 1.1251 -DE/DX = 0.0 ! ! R12 R(4,15) 2.4031 1.0182 2.1541 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3829 1.3255 1.5183 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0996 1.0874 1.1231 -DE/DX = 0.0 ! ! R15 R(5,16) 1.1002 1.0874 1.1223 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0996 1.0874 1.1231 -DE/DX = 0.0 ! ! R17 R(6,14) 1.1002 1.0874 1.1223 -DE/DX = 0.0 ! ! R18 R(12,16) 2.3175 1.1149 2.3597 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3588 89.316 112.3746 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9924 121.9062 110.4218 -DE/DX = 0.0 ! ! A3 A(2,1,8) 121.2465 123.1368 108.369 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.6235 119.6136 109.1314 -DE/DX = 0.0 ! ! A5 A(6,1,8) 88.8692 61.6616 109.3165 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.7479 114.957 107.0793 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1855 125.6612 119.9624 -DE/DX = 0.0 ! ! A8 A(1,2,9) 119.6451 119.8193 117.3062 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.3908 114.5195 122.7264 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1842 125.661 119.9634 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.3905 114.5196 122.726 -DE/DX = 0.0 ! ! A12 A(4,3,10) 119.6484 119.8194 117.3055 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.3147 86.8293 112.3783 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.0002 121.9058 110.4213 -DE/DX = 0.0 ! ! A15 A(3,4,12) 121.2415 123.137 108.3675 -DE/DX = 0.0 ! ! A16 A(3,4,15) 89.6873 68.5076 106.5783 -DE/DX = 0.0 ! ! A17 A(5,4,11) 101.5959 132.3502 109.131 -DE/DX = 0.0 ! ! A18 A(5,4,12) 88.8988 52.7408 109.3157 -DE/DX = 0.0 ! ! A19 A(11,4,12) 114.7628 114.9572 107.0787 -DE/DX = 0.0 ! ! A20 A(11,4,15) 84.6882 108.147 85.355 -DE/DX = 0.0 ! ! A21 A(12,4,15) 115.4721 94.8222 135.3915 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.9406 132.551 115.3658 -DE/DX = 0.0 ! ! A23 A(4,5,15) 90.867 40.351 108.3256 -DE/DX = 0.0 ! ! A24 A(4,5,16) 90.19 91.8938 108.3702 -DE/DX = 0.0 ! ! A25 A(6,5,15) 120.0255 122.6245 108.519 -DE/DX = 0.0 ! ! A26 A(6,5,16) 119.9952 122.6157 109.3031 -DE/DX = 0.0 ! ! A27 A(15,5,16) 115.2466 114.7598 106.608 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9393 113.5968 115.3643 -DE/DX = 0.0 ! ! A29 A(1,6,13) 90.8452 63.6001 108.3252 -DE/DX = 0.0 ! ! A30 A(1,6,14) 90.1832 90.747 108.3711 -DE/DX = 0.0 ! ! A31 A(5,6,13) 120.0159 122.6157 108.5197 -DE/DX = 0.0 ! ! A32 A(5,6,14) 119.984 122.6245 109.3032 -DE/DX = 0.0 ! ! A33 A(13,6,14) 115.2828 114.7598 106.6084 -DE/DX = 0.0 ! ! A34 A(4,12,16) 80.2798 121.9185 65.5943 -DE/DX = 0.0 ! ! A35 A(4,15,5) 61.9041 95.8995 42.0084 -DE/DX = 0.0 ! ! A36 A(5,16,12) 79.0999 69.407 66.3424 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.7737 -54.9212 -39.4624 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 109.957 125.0788 141.3388 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.0968 180.0 -161.5664 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 0.634 0.0 19.2348 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 34.6195 0.0 81.4425 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -155.6498 180.0 -97.7563 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.8221 58.6578 37.5549 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -70.6949 -57.435 -84.269 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 174.0163 -174.8959 160.4372 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 175.2671 -174.3864 160.3882 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 52.7502 69.5208 38.5642 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) -62.5387 -47.9402 -76.7295 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -69.6826 -70.212 -82.8039 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 167.8004 173.6953 155.3722 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) 52.5116 56.2343 40.0784 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0168 0.0 -0.0024 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 169.8505 180.0 -179.1539 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -169.8728 180.0 179.1513 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -0.0055 0.0 -0.0001 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.762 40.5112 39.4576 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 169.0249 180.0 161.5632 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -34.6379 0.0 -81.4475 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 85.3431 81.4219 70.3783 -DE/DX = 0.0 ! ! D24 D(10,3,4,5) -109.9798 -139.4888 -141.3457 -DE/DX = 0.0 ! ! D25 D(10,3,4,11) -0.717 0.0 -19.2401 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 155.6202 180.0 97.7491 -DE/DX = 0.0 ! ! D27 D(10,3,4,15) -84.3988 -98.5781 -110.425 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -51.8571 -31.0705 -37.5289 -DE/DX = 0.0 ! ! D29 D(3,4,5,15) 70.6803 61.7859 84.2954 -DE/DX = 0.0 ! ! D30 D(3,4,5,16) -174.0667 -170.7486 -160.4115 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -175.2857 -162.8103 -160.3636 -DE/DX = 0.0 ! ! D32 D(11,4,5,15) -52.7483 -69.9539 -38.5393 -DE/DX = 0.0 ! ! D33 D(11,4,5,16) 62.5048 57.5116 76.7537 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 69.6444 105.8169 82.8298 -DE/DX = 0.0 ! ! D35 D(12,4,5,15) -167.8182 -161.3268 -155.3459 -DE/DX = 0.0 ! ! D36 D(12,4,5,16) -52.5652 -33.8613 -40.0528 -DE/DX = 0.0 ! ! D37 D(3,4,12,16) 122.7215 94.3662 141.383 -DE/DX = 0.0 ! ! D38 D(11,4,12,16) -79.7843 -85.6338 -99.4983 -DE/DX = 0.0 ! ! D39 D(15,4,12,16) 16.3475 26.949 1.5027 -DE/DX = 0.0 ! ! D40 D(3,4,15,5) -111.3683 -108.9878 -106.2565 -DE/DX = 0.0 ! ! D41 D(11,4,15,5) 128.4547 133.0626 143.8017 -DE/DX = 0.0 ! ! D42 D(12,4,15,5) 13.5145 14.8169 34.0946 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) 0.0217 -22.5942 -0.0179 -DE/DX = 0.0 ! ! D44 D(4,5,6,13) 103.1835 50.1574 121.7014 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) -102.2905 -129.8426 -122.4037 -DE/DX = 0.0 ! ! D46 D(15,5,6,1) -103.1734 -72.7516 -121.7383 -DE/DX = 0.0 ! ! D47 D(15,5,6,13) -0.0116 0.0 -0.0189 -DE/DX = 0.0 ! ! D48 D(15,5,6,14) 154.5143 180.0 115.876 -DE/DX = 0.0 ! ! D49 D(16,5,6,1) 102.3489 107.2484 122.3677 -DE/DX = 0.0 ! ! D50 D(16,5,6,13) -154.4893 180.0 -115.913 -DE/DX = 0.0 ! ! D51 D(16,5,6,14) 0.0367 0.0 -0.018 -DE/DX = 0.0 ! ! D52 D(6,5,15,4) 113.747 119.121 125.9354 -DE/DX = 0.0 ! ! D53 D(16,5,15,4) -90.619 -60.879 -116.4384 -DE/DX = 0.0 ! ! D54 D(6,5,16,12) -90.7273 -117.7317 -108.0563 -DE/DX = 0.0 ! ! D55 D(15,5,16,12) 113.6307 62.2683 134.8365 -DE/DX = 0.0 ! ! D56 D(4,12,16,5) -48.6256 -51.5031 -26.4022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301704 0.303773 1.937560 2 6 0 -1.075258 0.193869 1.974213 3 6 0 -1.892757 1.326797 1.940853 4 6 0 -1.352899 2.596845 1.870386 5 6 0 -0.290253 2.417205 0.044612 6 6 0 0.518774 1.296202 0.078130 7 1 0 0.920335 -0.591417 1.784286 8 1 0 0.820478 1.144946 2.422324 9 1 0 -1.546251 -0.795602 1.859598 10 1 0 -2.976700 1.186770 1.801132 11 1 0 -2.002089 3.459155 1.664192 12 1 0 -0.405155 2.843034 2.373209 13 1 0 0.219807 0.385733 -0.461197 14 1 0 1.599084 1.402921 0.257195 15 1 0 -1.232800 2.398817 -0.521486 16 1 0 0.146587 3.415534 0.196400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381827 0.000000 3 C 2.421208 1.397478 0.000000 4 C 2.828499 2.421190 1.381823 0.000000 5 C 2.898320 3.046771 2.711593 2.120127 0.000000 6 C 2.118847 2.711311 3.047320 2.899486 1.382858 7 H 1.098892 2.152937 3.408453 3.916635 3.680190 8 H 1.100770 2.167756 2.761617 2.671370 2.916484 9 H 2.151660 1.101827 2.152033 3.397970 3.897926 10 H 3.397974 2.152044 1.101845 2.151706 3.437489 11 H 3.916456 3.408404 2.153008 1.098881 2.576641 12 H 2.671570 2.761577 2.167687 1.100754 2.369999 13 H 2.401553 2.765000 3.334422 3.577527 2.154734 14 H 2.390596 3.400303 3.877300 3.569601 2.154892 15 H 3.576425 3.333936 2.765481 2.403059 1.099636 16 H 3.569139 3.877196 3.400715 2.391848 1.100240 6 7 8 9 10 6 C 0.000000 7 H 2.575913 0.000000 8 H 2.368365 1.852571 0.000000 9 H 3.437091 2.476168 3.111879 0.000000 10 H 3.898596 4.283587 3.847881 2.445281 0.000000 11 H 3.680857 4.996210 3.727896 4.283564 2.476359 12 H 2.917828 3.728164 2.094777 3.847800 3.111804 13 H 1.099640 2.547107 3.041694 3.146522 3.997180 14 H 1.100238 2.601940 2.315289 4.158645 4.834073 15 H 2.154834 4.346731 3.801863 3.996514 3.147189 16 H 2.155012 4.379010 3.250298 4.833796 4.159023 11 12 13 14 15 11 H 0.000000 12 H 1.852703 0.000000 13 H 4.347415 3.802993 0.000000 14 H 4.379062 3.250910 1.858269 0.000000 15 H 2.548197 3.043285 2.483185 3.101245 0.000000 16 H 2.602522 2.317471 3.101207 2.482751 1.857897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378734 1.415285 0.512246 2 6 0 1.252618 0.702892 -0.286671 3 6 0 1.257578 -0.694577 -0.286730 4 6 0 0.388999 -1.413195 0.512390 5 6 0 -1.453796 -0.696019 -0.252269 6 6 0 -1.458421 0.686831 -0.251777 7 1 0 0.263537 2.498845 0.370148 8 1 0 0.085708 1.047312 1.507447 9 1 0 1.838683 1.228908 -1.057293 10 1 0 1.847300 -1.216358 -1.057467 11 1 0 0.280459 -2.497337 0.369577 12 1 0 0.093959 -1.047449 1.507800 13 1 0 -1.304984 1.237766 -1.190998 14 1 0 -2.004953 1.234581 0.530396 15 1 0 -1.296886 -1.245406 -1.191819 16 1 0 -1.997091 -1.248158 0.529078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764339 3.8578793 2.4539840 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17082 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58397 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49732 -0.46893 -0.45566 -0.43859 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897624 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897596 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890032 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891978 0.000000 0.000000 0.000000 14 H 0.000000 0.895382 0.000000 0.000000 15 H 0.000000 0.000000 0.892026 0.000000 16 H 0.000000 0.000000 0.000000 0.895409 Mulliken charges: 1 1 C -0.169122 2 C -0.165171 3 C -0.165068 4 C -0.169162 5 C -0.212221 6 C -0.212061 7 H 0.102376 8 H 0.109938 9 H 0.121459 10 H 0.121456 11 H 0.102404 12 H 0.109968 13 H 0.108022 14 H 0.104618 15 H 0.107974 16 H 0.104591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043192 2 C -0.043712 3 C -0.043612 4 C 0.043210 5 C 0.000344 6 C 0.000578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0016 Z= 0.1264 Tot= 0.5605 N-N= 1.421976725711D+02 E-N=-2.403630794927D+02 KE=-2.140082596405D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C6H10|AL1913|15-Oct-2015|0 ||# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.3017039655,0.3037728476,1.9375600679|C,-1.0752 57523,0.193868797,1.974212941|C,-1.8927572123,1.3267971446,1.940853194 2|C,-1.3528991506,2.5968454715,1.8703861806|C,-0.2902525564,2.41720478 8,0.0446124792|C,0.5187741867,1.2962017472,0.0781300484|H,0.9203354003 ,-0.5914173939,1.7842860848|H,0.8204781574,1.1449456406,2.4223244192|H ,-1.5462507228,-0.7956017616,1.8595979436|H,-2.9766999722,1.1867699441 ,1.8011317623|H,-2.0020885084,3.4591546995,1.6641916251|H,-0.405154630 1,2.8430335581,2.3732090178|H,0.2198071142,0.3857332541,-0.4611967331| H,1.5990844847,1.4029209273,0.2571950678|H,-1.2327995423,2.3988167459, -0.5214857533|H,0.1465869291,3.41553358,0.1964000045||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.1116549|RMSD=7.468e-009|RMSF=2.755e-005|Dipole =0.1532383,0.1069385,-0.1171163|PG=C01 [X(C6H10)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:01:55 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3017039655,0.3037728476,1.9375600679 C,0,-1.075257523,0.193868797,1.974212941 C,0,-1.8927572123,1.3267971446,1.9408531942 C,0,-1.3528991506,2.5968454715,1.8703861806 C,0,-0.2902525564,2.417204788,0.0446124792 C,0,0.5187741867,1.2962017472,0.0781300484 H,0,0.9203354003,-0.5914173939,1.7842860848 H,0,0.8204781574,1.1449456406,2.4223244192 H,0,-1.5462507228,-0.7956017616,1.8595979436 H,0,-2.9766999722,1.1867699441,1.8011317623 H,0,-2.0020885084,3.4591546995,1.6641916251 H,0,-0.4051546301,2.8430335581,2.3732090178 H,0,0.2198071142,0.3857332541,-0.4611967331 H,0,1.5990844847,1.4029209273,0.2571950678 H,0,-1.2327995423,2.3988167459,-0.5214857533 H,0,0.1465869291,3.41553358,0.1964000045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1188 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1201 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.4031 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,16) 2.3175 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.3588 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9924 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 121.2465 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.6235 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 88.8692 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.7479 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1855 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 119.6451 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.3908 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1842 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.3905 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 119.6484 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.3147 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.0002 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 121.2415 calculate D2E/DX2 analytically ! ! A16 A(3,4,15) 89.6873 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 101.5959 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 88.8988 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 114.7628 calculate D2E/DX2 analytically ! ! A20 A(11,4,15) 84.6882 calculate D2E/DX2 analytically ! ! A21 A(12,4,15) 115.4721 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.9406 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 90.867 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 90.19 calculate D2E/DX2 analytically ! ! A25 A(6,5,15) 120.0255 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 119.9952 calculate D2E/DX2 analytically ! ! A27 A(15,5,16) 115.2466 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9393 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 90.8452 calculate D2E/DX2 analytically ! ! A30 A(1,6,14) 90.1832 calculate D2E/DX2 analytically ! ! A31 A(5,6,13) 120.0159 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 119.984 calculate D2E/DX2 analytically ! ! A33 A(13,6,14) 115.2828 calculate D2E/DX2 analytically ! ! A34 A(4,12,16) 80.2798 calculate D2E/DX2 analytically ! ! A35 A(4,15,5) 61.9041 calculate D2E/DX2 analytically ! ! A36 A(5,16,12) 79.0999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.7737 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 109.957 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0968 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 0.634 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 34.6195 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -155.6498 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.8221 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -70.6949 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 174.0163 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 175.2671 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 52.7502 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) -62.5387 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -69.6826 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) 167.8004 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) 52.5116 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0168 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 169.8505 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,4) -169.8728 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,10) -0.0055 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.762 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 169.0249 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -34.6379 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 85.3431 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,5) -109.9798 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,11) -0.717 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 155.6202 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,15) -84.3988 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -51.8571 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,15) 70.6803 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,16) -174.0667 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -175.2857 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,15) -52.7483 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,16) 62.5048 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,6) 69.6444 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,15) -167.8182 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,16) -52.5652 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,16) 122.7215 calculate D2E/DX2 analytically ! ! D38 D(11,4,12,16) -79.7843 calculate D2E/DX2 analytically ! ! D39 D(15,4,12,16) 16.3475 calculate D2E/DX2 analytically ! ! D40 D(3,4,15,5) -111.3683 calculate D2E/DX2 analytically ! ! D41 D(11,4,15,5) 128.4547 calculate D2E/DX2 analytically ! ! D42 D(12,4,15,5) 13.5145 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) 0.0217 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,13) 103.1835 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) -102.2905 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,1) -103.1734 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,13) -0.0116 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,14) 154.5143 calculate D2E/DX2 analytically ! ! D49 D(16,5,6,1) 102.3489 calculate D2E/DX2 analytically ! ! D50 D(16,5,6,13) -154.4893 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,14) 0.0367 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,4) 113.747 calculate D2E/DX2 analytically ! ! D53 D(16,5,15,4) -90.619 calculate D2E/DX2 analytically ! ! D54 D(6,5,16,12) -90.7273 calculate D2E/DX2 analytically ! ! D55 D(15,5,16,12) 113.6307 calculate D2E/DX2 analytically ! ! D56 D(4,12,16,5) -48.6256 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301704 0.303773 1.937560 2 6 0 -1.075258 0.193869 1.974213 3 6 0 -1.892757 1.326797 1.940853 4 6 0 -1.352899 2.596845 1.870386 5 6 0 -0.290253 2.417205 0.044612 6 6 0 0.518774 1.296202 0.078130 7 1 0 0.920335 -0.591417 1.784286 8 1 0 0.820478 1.144946 2.422324 9 1 0 -1.546251 -0.795602 1.859598 10 1 0 -2.976700 1.186770 1.801132 11 1 0 -2.002089 3.459155 1.664192 12 1 0 -0.405155 2.843034 2.373209 13 1 0 0.219807 0.385733 -0.461197 14 1 0 1.599084 1.402921 0.257195 15 1 0 -1.232800 2.398817 -0.521486 16 1 0 0.146587 3.415534 0.196400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381827 0.000000 3 C 2.421208 1.397478 0.000000 4 C 2.828499 2.421190 1.381823 0.000000 5 C 2.898320 3.046771 2.711593 2.120127 0.000000 6 C 2.118847 2.711311 3.047320 2.899486 1.382858 7 H 1.098892 2.152937 3.408453 3.916635 3.680190 8 H 1.100770 2.167756 2.761617 2.671370 2.916484 9 H 2.151660 1.101827 2.152033 3.397970 3.897926 10 H 3.397974 2.152044 1.101845 2.151706 3.437489 11 H 3.916456 3.408404 2.153008 1.098881 2.576641 12 H 2.671570 2.761577 2.167687 1.100754 2.369999 13 H 2.401553 2.765000 3.334422 3.577527 2.154734 14 H 2.390596 3.400303 3.877300 3.569601 2.154892 15 H 3.576425 3.333936 2.765481 2.403059 1.099636 16 H 3.569139 3.877196 3.400715 2.391848 1.100240 6 7 8 9 10 6 C 0.000000 7 H 2.575913 0.000000 8 H 2.368365 1.852571 0.000000 9 H 3.437091 2.476168 3.111879 0.000000 10 H 3.898596 4.283587 3.847881 2.445281 0.000000 11 H 3.680857 4.996210 3.727896 4.283564 2.476359 12 H 2.917828 3.728164 2.094777 3.847800 3.111804 13 H 1.099640 2.547107 3.041694 3.146522 3.997180 14 H 1.100238 2.601940 2.315289 4.158645 4.834073 15 H 2.154834 4.346731 3.801863 3.996514 3.147189 16 H 2.155012 4.379010 3.250298 4.833796 4.159023 11 12 13 14 15 11 H 0.000000 12 H 1.852703 0.000000 13 H 4.347415 3.802993 0.000000 14 H 4.379062 3.250910 1.858269 0.000000 15 H 2.548197 3.043285 2.483185 3.101245 0.000000 16 H 2.602522 2.317471 3.101207 2.482751 1.857897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378734 1.415285 0.512246 2 6 0 1.252618 0.702892 -0.286671 3 6 0 1.257578 -0.694577 -0.286730 4 6 0 0.388999 -1.413195 0.512390 5 6 0 -1.453796 -0.696019 -0.252269 6 6 0 -1.458421 0.686831 -0.251777 7 1 0 0.263537 2.498845 0.370148 8 1 0 0.085708 1.047312 1.507447 9 1 0 1.838683 1.228908 -1.057293 10 1 0 1.847300 -1.216358 -1.057467 11 1 0 0.280459 -2.497337 0.369577 12 1 0 0.093959 -1.047449 1.507800 13 1 0 -1.304984 1.237766 -1.190998 14 1 0 -2.004953 1.234581 0.530396 15 1 0 -1.296886 -1.245406 -1.191819 16 1 0 -1.997091 -1.248158 0.529078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764339 3.8578793 2.4539840 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1976725711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\QTS2_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654862949 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.25D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.00D-07 Max=2.79D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.50D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.79D-09 Max=7.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17082 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61839 -0.58397 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49732 -0.46893 -0.45566 -0.43859 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165171 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169162 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897624 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897596 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890032 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891978 0.000000 0.000000 0.000000 14 H 0.000000 0.895382 0.000000 0.000000 15 H 0.000000 0.000000 0.892026 0.000000 16 H 0.000000 0.000000 0.000000 0.895409 Mulliken charges: 1 1 C -0.169122 2 C -0.165171 3 C -0.165068 4 C -0.169162 5 C -0.212221 6 C -0.212062 7 H 0.102376 8 H 0.109938 9 H 0.121459 10 H 0.121456 11 H 0.102404 12 H 0.109968 13 H 0.108022 14 H 0.104618 15 H 0.107974 16 H 0.104591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043192 2 C -0.043712 3 C -0.043612 4 C 0.043210 5 C 0.000344 6 C 0.000578 APT charges: 1 1 C -0.032832 2 C -0.169033 3 C -0.168849 4 C -0.033000 5 C -0.128912 6 C -0.129119 7 H 0.067361 8 H 0.044914 9 H 0.101536 10 H 0.101513 11 H 0.067346 12 H 0.044976 13 H 0.052475 14 H 0.064632 15 H 0.052373 16 H 0.064581 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079443 2 C -0.067497 3 C -0.067336 4 C 0.079321 5 C -0.011958 6 C -0.012012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0016 Z= 0.1264 Tot= 0.5605 N-N= 1.421976725711D+02 E-N=-2.403630794979D+02 KE=-2.140082596293D+01 Exact polarizability: 66.756 -0.030 74.364 -8.398 -0.032 41.029 Approx polarizability: 55.337 -0.028 63.272 -7.307 -0.028 28.366 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.6763 -3.1602 -2.5117 -0.0574 -0.0032 0.0142 Low frequencies --- 2.5139 147.3124 246.8315 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294161 1.4045420 1.2375615 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.6763 147.3121 246.8315 Red. masses -- 6.2280 1.9527 4.8557 Frc consts -- 3.3514 0.0250 0.1743 IR Inten -- 5.5971 0.2690 0.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 3 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 4 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 5 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 6 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 8 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 0.07 0.14 0.02 9 1 -0.12 -0.05 -0.13 0.01 0.09 0.11 0.22 0.04 0.09 10 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 11 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 12 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.08 0.14 -0.02 13 1 0.22 0.06 0.09 0.22 -0.23 -0.29 0.20 -0.27 -0.02 14 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 15 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 272.2882 389.5982 421.9619 Red. masses -- 2.8227 2.8256 2.0639 Frc consts -- 0.1233 0.2527 0.2165 IR Inten -- 0.4656 0.0430 2.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.02 0.12 3 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 4 6 -0.03 -0.03 -0.15 0.01 -0.24 -0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 6 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 7 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.08 0.01 -0.07 8 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 9 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 10 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 11 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 12 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0128 629.6101 685.2231 Red. masses -- 3.5576 2.0822 1.0989 Frc consts -- 0.5367 0.4863 0.3040 IR Inten -- 0.8525 0.5499 1.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 3 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.01 0.07 -0.07 0.00 0.00 0.01 5 6 0.26 0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 0.03 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 8 1 0.02 -0.18 -0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 9 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 10 1 0.25 -0.06 0.25 0.24 -0.02 -0.06 -0.03 0.00 0.00 11 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 12 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 0.01 0.03 0.01 13 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 14 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 15 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.3827 816.6530 876.2234 Red. masses -- 1.1437 1.2523 1.0230 Frc consts -- 0.3585 0.4921 0.4627 IR Inten -- 20.2639 0.3681 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 0.07 0.02 0.03 -0.01 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 4 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 0.01 0.02 -0.01 0.00 0.02 6 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 7 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 8 1 0.25 0.14 0.15 0.36 0.12 0.18 0.03 -0.01 0.01 9 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 10 1 -0.31 0.03 -0.26 0.04 0.01 0.07 0.03 0.00 0.03 11 1 -0.35 0.11 -0.30 0.44 -0.12 0.30 0.01 0.00 0.02 12 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 13 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.03 -0.09 -0.42 -0.26 14 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 15 1 0.01 0.01 -0.02 0.04 -0.01 0.04 -0.09 0.42 -0.26 16 1 0.00 -0.02 -0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.0540 923.2256 938.3937 Red. masses -- 1.2161 1.1509 1.0717 Frc consts -- 0.6013 0.5779 0.5560 IR Inten -- 2.4630 29.0357 0.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 -0.01 2 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 4 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 5 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 7 1 0.31 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 9 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 10 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 11 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 12 1 0.34 -0.20 0.20 -0.24 0.00 -0.09 0.06 0.00 0.03 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 14 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.02 0.22 16 17 18 A A A Frequencies -- 984.3278 992.5298 1046.3127 Red. masses -- 1.4583 1.2845 1.0833 Frc consts -- 0.8325 0.7455 0.6987 IR Inten -- 4.6359 2.4877 1.3680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 3 6 0.11 -0.02 0.08 0.03 -0.03 0.03 -0.01 0.00 0.00 4 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 7 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 0.27 0.06 0.16 8 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 9 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 10 1 -0.49 0.04 -0.42 -0.02 0.13 -0.13 -0.04 -0.02 -0.01 11 1 0.16 -0.02 0.05 -0.26 -0.11 0.42 -0.27 0.06 -0.16 12 1 -0.17 0.01 -0.07 0.29 0.29 -0.07 -0.36 0.09 -0.15 13 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 15 1 -0.04 0.00 0.00 -0.08 0.01 -0.03 0.26 -0.12 0.10 16 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5147 1100.4932 1101.1410 Red. masses -- 1.5744 1.2241 1.3396 Frc consts -- 1.0991 0.8735 0.9570 IR Inten -- 0.1036 31.0496 4.2782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 0.04 0.00 0.03 0.07 0.06 0.04 2 6 -0.01 -0.06 0.08 0.01 0.02 -0.03 -0.02 -0.03 0.01 3 6 0.02 -0.06 -0.08 -0.01 0.00 -0.02 0.02 -0.04 -0.02 4 6 0.04 0.09 0.05 0.08 -0.04 0.05 -0.03 0.05 -0.01 5 6 0.04 -0.01 0.01 0.07 -0.01 0.03 -0.06 0.01 -0.01 6 6 -0.04 -0.01 -0.01 0.02 0.00 0.01 0.09 0.02 0.03 7 1 -0.21 0.11 0.36 -0.12 -0.04 -0.12 -0.45 -0.02 -0.03 8 1 0.36 -0.22 -0.02 -0.24 0.01 -0.05 -0.35 -0.19 -0.17 9 1 -0.01 -0.21 -0.02 0.01 0.09 0.02 0.01 -0.11 -0.03 10 1 0.01 -0.21 0.02 0.01 0.00 -0.01 0.00 -0.15 0.04 11 1 0.20 0.11 -0.36 -0.38 0.04 -0.11 0.26 0.02 -0.06 12 1 -0.37 -0.22 0.02 -0.39 0.11 -0.15 0.10 -0.15 0.10 13 1 0.19 0.01 0.04 -0.23 -0.09 -0.08 -0.41 -0.08 -0.11 14 1 0.12 0.04 0.06 -0.20 -0.05 -0.10 -0.37 -0.13 -0.18 15 1 -0.20 0.02 -0.05 -0.43 0.11 -0.13 0.16 0.00 0.03 16 1 -0.12 0.04 -0.06 -0.38 0.12 -0.19 0.14 -0.06 0.07 22 23 24 A A A Frequencies -- 1170.6207 1208.3208 1268.0090 Red. masses -- 1.4781 1.1966 1.1692 Frc consts -- 1.1934 1.0294 1.1076 IR Inten -- 0.0816 0.2405 0.4082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 8 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 9 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 10 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 11 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 12 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 13 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 1 -0.12 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 15 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.46 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7535 1370.8831 1393.0617 Red. masses -- 1.1968 1.2481 1.1026 Frc consts -- 1.2923 1.3820 1.2607 IR Inten -- 0.0222 0.4076 0.7158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 2 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 4 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 5 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 7 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.02 -0.41 8 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 9 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.04 -0.13 -0.03 10 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 11 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.41 12 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 13 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.15 -0.09 14 1 0.08 0.39 -0.16 0.02 -0.26 0.17 -0.02 -0.16 0.11 15 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 -0.06 -0.16 0.09 16 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.16 -0.11 28 29 30 A A A Frequencies -- 1395.6626 1484.1109 1540.7437 Red. masses -- 1.1157 1.8394 3.7981 Frc consts -- 1.2805 2.3870 5.3122 IR Inten -- 0.3090 0.9736 3.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 2 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 3 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 4 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 5 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 6 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 7 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 8 1 -0.07 0.17 0.04 0.03 -0.42 -0.07 0.19 0.03 0.08 9 1 -0.02 0.06 0.01 0.09 -0.07 -0.12 0.12 -0.05 -0.05 10 1 0.02 0.06 -0.01 0.09 0.07 -0.12 0.12 0.05 -0.05 11 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 12 1 0.07 0.17 -0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 15 1 -0.16 -0.38 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 31 32 33 A A A Frequencies -- 1689.8192 1720.5352 3144.5509 Red. masses -- 6.6541 8.8678 1.0979 Frc consts -- 11.1949 15.4666 6.3961 IR Inten -- 3.8909 0.0615 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 -0.23 0.20 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 3 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 5 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 6 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 7 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 8 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 9 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 10 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 11 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 12 1 -0.07 0.21 0.09 0.12 -0.17 0.01 0.05 -0.06 -0.16 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.35 34 35 36 A A A Frequencies -- 3149.2378 3150.6887 3174.0623 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3913 6.3832 6.5801 IR Inten -- 3.0325 0.7842 7.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 7 1 0.04 -0.31 0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 8 1 -0.16 -0.18 0.53 -0.13 -0.15 0.44 0.00 0.00 -0.02 9 1 0.14 0.13 -0.18 0.18 0.16 -0.24 -0.03 -0.03 0.04 10 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 -0.04 0.03 0.05 11 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 12 1 -0.16 0.17 0.51 0.14 -0.16 -0.47 0.00 0.00 -0.01 13 1 0.00 0.01 -0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 14 1 0.02 -0.02 -0.03 -0.08 0.08 0.11 0.28 -0.30 -0.40 15 1 0.00 -0.02 -0.03 0.02 -0.07 -0.12 0.05 -0.22 -0.33 16 1 0.03 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6420 3183.5059 3187.2140 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4431 6.4834 6.2890 IR Inten -- 12.3677 42.2027 18.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 2 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 3 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 4 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 7 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.07 9 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.05 0.04 -0.06 10 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.05 -0.04 -0.06 11 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 12 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 13 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.09 0.28 -0.49 14 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 15 1 0.00 -0.01 -0.03 -0.01 0.02 0.05 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.8709 3197.8312 3198.5271 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3319 IR Inten -- 2.1875 4.4005 40.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 5 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 6 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 7 1 -0.05 0.46 -0.07 -0.07 0.61 -0.09 0.04 -0.36 0.05 8 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 0.06 0.09 -0.21 9 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 10 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 11 1 0.05 0.46 0.07 -0.06 -0.60 -0.09 -0.04 -0.37 -0.05 12 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 13 1 -0.05 -0.16 0.29 0.01 0.03 -0.06 -0.06 -0.19 0.34 14 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.18 -0.18 -0.27 15 1 0.05 -0.17 -0.29 0.01 -0.03 -0.05 0.06 -0.20 -0.35 16 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.18 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37712 467.80655 735.43316 X 0.99964 -0.00132 -0.02692 Y 0.00132 1.00000 -0.00009 Z 0.02692 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11777 Rotational constants (GHZ): 4.37643 3.85788 2.45398 1 imaginary frequencies ignored. Zero-point vibrational energy 371821.7 (Joules/Mol) 88.86753 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.95 355.13 391.76 560.54 607.11 (Kelvin) 728.04 905.87 985.88 1049.42 1174.98 1260.69 1318.00 1328.31 1350.14 1416.23 1428.03 1505.41 1566.13 1583.36 1584.29 1684.26 1738.50 1824.38 1947.75 1972.39 2004.30 2008.04 2135.30 2216.78 2431.27 2475.46 4524.30 4531.05 4533.13 4566.76 4567.60 4580.35 4585.68 4598.14 4600.96 4601.96 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.925 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208136D-51 -51.681652 -119.001401 Total V=0 0.287489D+14 13.458621 30.989619 Vib (Bot) 0.528144D-64 -64.277248 -148.003832 Vib (Bot) 1 0.137752D+01 0.139097 0.320283 Vib (Bot) 2 0.791889D+00 -0.101336 -0.233334 Vib (Bot) 3 0.708938D+00 -0.149392 -0.343988 Vib (Bot) 4 0.460944D+00 -0.336352 -0.774480 Vib (Bot) 5 0.415502D+00 -0.381427 -0.878269 Vib (Bot) 6 0.323063D+00 -0.490713 -1.129908 Vib (V=0) 0.729499D+01 0.863025 1.987188 Vib (V=0) 1 0.196545D+01 0.293463 0.675723 Vib (V=0) 2 0.143653D+01 0.157315 0.362231 Vib (V=0) 3 0.136752D+01 0.135934 0.313000 Vib (V=0) 4 0.118005D+01 0.071901 0.165557 Vib (V=0) 5 0.115011D+01 0.060739 0.139857 Vib (V=0) 6 0.109529D+01 0.039529 0.091019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134834D+06 5.129798 11.811797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020094 -0.000038036 0.000061432 2 6 -0.000001965 -0.000023547 0.000008698 3 6 -0.000014087 0.000045383 -0.000001586 4 6 -0.000017604 -0.000018521 -0.000059077 5 6 0.000025161 0.000064945 -0.000047522 6 6 -0.000010580 0.000028994 -0.000028383 7 1 0.000010572 0.000000353 0.000010297 8 1 0.000001873 -0.000004259 0.000008198 9 1 -0.000004824 -0.000011301 -0.000000809 10 1 0.000000268 0.000002331 -0.000012072 11 1 0.000005359 0.000006923 0.000039657 12 1 0.000010689 0.000012952 -0.000060699 13 1 0.000000636 0.000006766 -0.000013385 14 1 -0.000002627 -0.000008180 -0.000009558 15 1 -0.000016107 -0.000040264 0.000040991 16 1 -0.000006856 -0.000024538 0.000063818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064945 RMS 0.000027548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075141 RMS 0.000012163 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07936 0.00140 0.00753 0.00957 0.01024 Eigenvalues --- 0.01179 0.01534 0.01606 0.01892 0.02120 Eigenvalues --- 0.02352 0.02561 0.03072 0.03181 0.03453 Eigenvalues --- 0.03697 0.03842 0.04135 0.04563 0.04996 Eigenvalues --- 0.05380 0.05433 0.06643 0.08136 0.10421 Eigenvalues --- 0.11538 0.11588 0.15329 0.28651 0.30282 Eigenvalues --- 0.33730 0.34585 0.34668 0.35353 0.35971 Eigenvalues --- 0.36377 0.36951 0.37047 0.45614 0.59442 Eigenvalues --- 0.59753 0.71985 Eigenvectors required to have negative eigenvalues: R2 R9 R12 D48 D50 1 -0.60322 -0.42119 -0.19701 -0.18393 0.17011 D5 D6 D55 R13 D22 1 0.16227 0.15176 0.15173 0.14531 -0.13103 Angle between quadratic step and forces= 50.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035248 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00003 0.00000 0.00006 0.00006 2.61134 R2 4.00404 0.00008 0.00000 0.00079 0.00079 4.00483 R3 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R4 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R5 2.64085 0.00004 0.00000 0.00000 0.00000 2.64085 R6 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R7 2.61127 -0.00001 0.00000 0.00007 0.00007 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 4.00646 -0.00001 0.00000 -0.00163 -0.00163 4.00483 R10 2.07658 -0.00001 0.00000 0.00001 0.00001 2.07659 R11 2.08012 -0.00001 0.00000 0.00002 0.00002 2.08015 R12 4.54112 -0.00002 0.00000 -0.00172 -0.00172 4.53940 R13 2.61322 0.00001 0.00000 0.00011 0.00011 2.61333 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R17 2.07915 0.00000 0.00000 -0.00004 -0.00004 2.07911 R18 4.37939 -0.00004 0.00000 -0.00331 -0.00331 4.37607 A1 1.73414 -0.00002 0.00000 -0.00035 -0.00035 1.73379 A2 2.09426 0.00001 0.00000 0.00012 0.00012 2.09438 A3 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A4 1.77367 0.00002 0.00000 0.00026 0.00026 1.77392 A5 1.55106 0.00001 0.00000 0.00001 0.00001 1.55107 A6 2.00273 -0.00001 0.00000 -0.00008 -0.00008 2.00265 A7 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A8 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A9 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A10 2.11506 0.00001 0.00000 0.00000 0.00000 2.11507 A11 2.06630 0.00000 0.00000 0.00004 0.00004 2.06635 A12 2.08826 -0.00001 0.00000 -0.00006 -0.00006 2.08820 A13 1.73337 0.00000 0.00000 0.00042 0.00042 1.73379 A14 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A15 2.11606 0.00000 0.00000 0.00008 0.00008 2.11615 A16 1.56534 0.00000 0.00000 0.00029 0.00029 1.56563 A17 1.77318 0.00001 0.00000 0.00074 0.00074 1.77392 A18 1.55158 -0.00001 0.00000 -0.00050 -0.00050 1.55107 A19 2.00299 -0.00001 0.00000 -0.00034 -0.00034 2.00265 A20 1.47809 0.00001 0.00000 0.00072 0.00072 1.47881 A21 2.01537 0.00000 0.00000 -0.00031 -0.00031 2.01506 A22 1.91883 0.00000 0.00000 0.00002 0.00002 1.91884 A23 1.58593 -0.00001 0.00000 -0.00015 -0.00015 1.58578 A24 1.57411 0.00000 0.00000 -0.00024 -0.00024 1.57387 A25 2.09484 -0.00001 0.00000 -0.00029 -0.00029 2.09455 A26 2.09431 0.00000 0.00000 -0.00007 -0.00007 2.09424 A27 2.01143 0.00001 0.00000 0.00056 0.00056 2.01199 A28 1.91880 0.00001 0.00000 0.00004 0.00004 1.91884 A29 1.58555 0.00001 0.00000 0.00023 0.00023 1.58578 A30 1.57399 0.00000 0.00000 -0.00012 -0.00012 1.57387 A31 2.09467 -0.00001 0.00000 -0.00012 -0.00012 2.09455 A32 2.09412 0.00000 0.00000 0.00012 0.00012 2.09424 A33 2.01206 0.00000 0.00000 -0.00007 -0.00007 2.01199 A34 1.40115 0.00001 0.00000 0.00052 0.00052 1.40167 A35 1.08043 0.00000 0.00000 -0.00005 -0.00005 1.08038 A36 1.38055 0.00001 0.00000 0.00030 0.00030 1.38085 D1 -1.04325 0.00001 0.00000 0.00016 0.00016 -1.04308 D2 1.91911 0.00001 0.00000 0.00029 0.00029 1.91940 D3 -2.95130 0.00000 0.00000 0.00004 0.00004 -2.95126 D4 0.01106 0.00000 0.00000 0.00016 0.00016 0.01123 D5 0.60422 0.00000 0.00000 -0.00003 -0.00003 0.60419 D6 -2.71660 0.00000 0.00000 0.00009 0.00009 -2.71651 D7 0.90447 0.00000 0.00000 0.00028 0.00028 0.90475 D8 -1.23386 0.00000 0.00000 0.00030 0.00030 -1.23356 D9 3.03716 0.00000 0.00000 0.00037 0.00037 3.03753 D10 3.05899 0.00000 0.00000 0.00037 0.00037 3.05936 D11 0.92066 0.00000 0.00000 0.00039 0.00039 0.92105 D12 -1.09151 0.00001 0.00000 0.00046 0.00046 -1.09105 D13 -1.21619 0.00000 0.00000 0.00031 0.00031 -1.21588 D14 2.92867 0.00000 0.00000 0.00033 0.00033 2.92900 D15 0.91650 0.00000 0.00000 0.00040 0.00040 0.91690 D16 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D17 2.96445 0.00001 0.00000 0.00021 0.00021 2.96467 D18 -2.96484 0.00001 0.00000 0.00018 0.00018 -2.96467 D19 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D20 1.04304 0.00000 0.00000 0.00004 0.00004 1.04308 D21 2.95004 0.00002 0.00000 0.00121 0.00121 2.95125 D22 -0.60455 0.00001 0.00000 0.00036 0.00036 -0.60419 D23 1.48952 0.00001 0.00000 0.00021 0.00021 1.48973 D24 -1.91951 0.00000 0.00000 0.00011 0.00011 -1.91940 D25 -0.01251 0.00002 0.00000 0.00128 0.00128 -0.01123 D26 2.71609 0.00001 0.00000 0.00043 0.00043 2.71651 D27 -1.47304 0.00000 0.00000 0.00028 0.00028 -1.47275 D28 -0.90508 0.00000 0.00000 0.00033 0.00033 -0.90474 D29 1.23360 -0.00001 0.00000 -0.00004 -0.00004 1.23356 D30 -3.03804 0.00000 0.00000 0.00051 0.00051 -3.03753 D31 -3.05931 0.00000 0.00000 -0.00004 -0.00004 -3.05936 D32 -0.92063 -0.00001 0.00000 -0.00042 -0.00042 -0.92105 D33 1.09091 0.00000 0.00000 0.00013 0.00013 1.09105 D34 1.21552 0.00001 0.00000 0.00036 0.00036 1.21588 D35 -2.92898 -0.00001 0.00000 -0.00002 -0.00002 -2.92900 D36 -0.91744 0.00001 0.00000 0.00054 0.00054 -0.91690 D37 2.14189 0.00000 0.00000 0.00029 0.00029 2.14219 D38 -1.39250 -0.00001 0.00000 -0.00046 -0.00046 -1.39295 D39 0.28532 0.00000 0.00000 0.00008 0.00008 0.28540 D40 -1.94374 -0.00001 0.00000 -0.00022 -0.00022 -1.94396 D41 2.24196 -0.00001 0.00000 -0.00013 -0.00013 2.24183 D42 0.23587 -0.00001 0.00000 -0.00005 -0.00005 0.23582 D43 0.00038 -0.00001 0.00000 -0.00038 -0.00038 0.00000 D44 1.80089 0.00000 0.00000 -0.00012 -0.00012 1.80077 D45 -1.78531 -0.00001 0.00000 -0.00031 -0.00031 -1.78562 D46 -1.80072 0.00001 0.00000 -0.00005 -0.00005 -1.80077 D47 -0.00020 0.00002 0.00000 0.00020 0.00020 0.00000 D48 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D49 1.78632 -0.00001 0.00000 -0.00071 -0.00071 1.78562 D50 -2.69635 0.00000 0.00000 -0.00045 -0.00045 -2.69679 D51 0.00064 -0.00001 0.00000 -0.00064 -0.00064 0.00000 D52 1.98526 0.00000 0.00000 -0.00015 -0.00015 1.98511 D53 -1.58160 0.00001 0.00000 0.00033 0.00033 -1.58127 D54 -1.58349 0.00000 0.00000 0.00027 0.00027 -1.58322 D55 1.98323 -0.00001 0.00000 -0.00015 -0.00015 1.98308 D56 -0.84868 0.00000 0.00000 0.00025 0.00025 -0.84843 Item Value Threshold Converged? 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:02:01 2015.