Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 604. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,11=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; ----------------------- Cyclohexene_QST2_TS_AM1 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.81176 -0.90163 0.58593 H -1.06987 -1.6541 0.28636 H -2.80683 -1.30718 0.8133 C -1.52903 0.39138 0.66653 H -0.53396 0.79693 0.43916 H -2.27091 1.14386 0.9661 C -2.53271 -1.5413 -1.34047 H -1.48634 -1.34567 -1.60812 H -2.83432 -2.59553 -1.39081 C -3.38557 -0.57984 -0.97909 H -4.42846 -0.83895 -0.72052 C -3.07584 0.83304 -0.88519 H -3.92272 1.4681 -0.56719 C -1.89033 1.389 -1.14571 H -1.0136 0.81078 -1.4648 H -1.72384 2.47011 -1.05414 Add virtual bond connecting atoms H8 and H2 Dist= 3.71D+00. Add virtual bond connecting atoms C10 and H3 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and H6 Dist= 3.86D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms H15 and H5 Dist= 3.71D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69267 -1.19048 -0.33517 H 1.23498 -2.09631 -0.08783 H 0.567 -1.1621 -1.4129 C -0.69345 -1.19 0.33522 H -0.5678 -1.16166 1.41298 H -1.23636 -2.09544 0.08789 C 1.49561 0.0444 0.11755 H 1.84919 -0.10339 1.13547 H 2.37504 0.16488 -0.50754 C 0.6569 1.30468 0.05633 H 1.18813 2.23778 0.11168 C -0.65605 1.30505 -0.05631 H -1.18671 2.23847 -0.11162 C -1.49557 0.04531 -0.11762 H -2.37497 0.16634 0.50739 H -1.84919 -0.1023 -1.13557 Iteration 1 RMS(Cart)= 0.08155366 RMS(Int)= 0.77186150 Iteration 2 RMS(Cart)= 0.06999005 RMS(Int)= 0.75274705 Iteration 3 RMS(Cart)= 0.06822253 RMS(Int)= 0.74792733 Iteration 4 RMS(Cart)= 0.06126936 RMS(Int)= 0.75282825 Iteration 5 RMS(Cart)= 0.04714482 RMS(Int)= 0.76330245 Iteration 6 RMS(Cart)= 0.03491281 RMS(Int)= 0.77423393 Iteration 7 RMS(Cart)= 0.01677817 RMS(Int)= 0.78089133 Iteration 8 RMS(Cart)= 0.00683140 RMS(Int)= 0.78409630 Iteration 9 RMS(Cart)= 0.00347696 RMS(Int)= 0.78597850 Iteration 10 RMS(Cart)= 0.00218461 RMS(Int)= 0.78723948 Iteration 11 RMS(Cart)= 0.00170820 RMS(Int)= 0.78820247 Iteration 12 RMS(Cart)= 0.00151129 RMS(Int)= 0.78901007 Iteration 13 RMS(Cart)= 0.00139048 RMS(Int)= 0.78971677 Iteration 14 RMS(Cart)= 0.00128840 RMS(Int)= 0.79034718 Iteration 15 RMS(Cart)= 0.00116468 RMS(Int)= 0.79089881 Iteration 16 RMS(Cart)= 0.00103468 RMS(Int)= 0.79137009 Iteration 17 RMS(Cart)= 0.00091019 RMS(Int)= 0.79177174 Iteration 18 RMS(Cart)= 0.00079468 RMS(Int)= 0.79211400 Iteration 19 RMS(Cart)= 0.00068980 RMS(Int)= 0.79240611 Iteration 20 RMS(Cart)= 0.00059618 RMS(Int)= 0.79265572 Iteration 21 RMS(Cart)= 0.00051365 RMS(Int)= 0.79286917 Iteration 22 RMS(Cart)= 0.00043587 RMS(Int)= 0.79304770 Iteration 23 RMS(Cart)= 0.00036629 RMS(Int)= 0.79319356 Iteration 24 RMS(Cart)= 0.00030658 RMS(Int)= 0.79331281 Iteration 25 RMS(Cart)= 0.00025509 RMS(Int)= 0.79341059 Iteration 26 RMS(Cart)= 0.00021157 RMS(Int)= 0.79349095 Iteration 27 RMS(Cart)= 0.00017514 RMS(Int)= 0.79355709 Iteration 28 RMS(Cart)= 0.00014480 RMS(Int)= 0.79361158 Iteration 29 RMS(Cart)= 0.00011961 RMS(Int)= 0.79365649 Iteration 30 RMS(Cart)= 0.00009875 RMS(Int)= 0.79369351 Iteration 31 RMS(Cart)= 0.00008149 RMS(Int)= 0.79372403 Iteration 32 RMS(Cart)= 0.00006722 RMS(Int)= 0.79374920 Iteration 33 RMS(Cart)= 0.00005544 RMS(Int)= 0.79376995 Iteration 34 RMS(Cart)= 0.00004572 RMS(Int)= 0.79378706 Iteration 35 RMS(Cart)= 0.00003770 RMS(Int)= 0.79380116 Iteration 36 RMS(Cart)= 0.00003108 RMS(Int)= 0.79381279 Iteration 37 RMS(Cart)= 0.00002562 RMS(Int)= 0.79382237 Iteration 38 RMS(Cart)= 0.00002112 RMS(Int)= 0.79383027 Iteration 39 RMS(Cart)= 0.00001741 RMS(Int)= 0.79383679 Iteration 40 RMS(Cart)= 0.00001435 RMS(Int)= 0.79384215 Iteration 41 RMS(Cart)= 0.00001183 RMS(Int)= 0.79384658 Iteration 42 RMS(Cart)= 0.00000975 RMS(Int)= 0.79385022 Iteration 43 RMS(Cart)= 0.00000803 RMS(Int)= 0.79385323 Iteration 44 RMS(Cart)= 0.00000662 RMS(Int)= 0.79385570 Iteration 45 RMS(Cart)= 0.00000546 RMS(Int)= 0.79385775 Iteration 46 RMS(Cart)= 0.00000450 RMS(Int)= 0.79385943 Iteration 47 RMS(Cart)= 0.00000371 RMS(Int)= 0.79386081 Iteration 48 RMS(Cart)= 0.00000305 RMS(Int)= 0.79386196 Iteration 49 RMS(Cart)= 0.00000252 RMS(Int)= 0.79386290 Iteration 50 RMS(Cart)= 0.00000207 RMS(Int)= 0.79386367 Iteration 51 RMS(Cart)= 0.00000171 RMS(Int)= 0.79386431 Iteration 52 RMS(Cart)= 0.00000141 RMS(Int)= 0.79386484 Iteration 53 RMS(Cart)= 0.00000116 RMS(Int)= 0.79386527 Iteration 54 RMS(Cart)= 0.00000096 RMS(Int)= 0.79386563 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.79386593 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.79386617 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.79386637 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.79386653 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.79386667 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.79386678 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.79386687 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.79386695 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.79386701 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0756 2.0568 -0.0132 -0.0187 1.4172 2 2.0755 2.0133 -0.0122 -0.0622 5.0961 3 2.5058 2.6992 0.2019 0.1934 0.9578 4 4.0706 3.5310 -0.5793 -0.5396 0.9315 5 3.7116 4.1677 0.4286 0.4561 1.0641 6 3.8155 4.6096 0.8065 0.7941 0.9847 7 2.0755 2.0618 -0.0122 -0.0138 1.1279 8 2.0756 1.9351 -0.0133 -0.1405 10.6008 9 3.9684 3.6037 -0.5283 -0.3648 0.6905 10 3.7105 4.0485 0.4300 0.3380 0.7860 11 3.8598 5.2857 1.3324 1.4260 1.0702 12 2.0742 2.0622 -0.0094 -0.0120 13 2.0743 2.0630 -0.0114 -0.0114 1.0000 14 2.5229 2.6395 0.1701 0.1166 0.6854 15 2.0887 2.0602 -0.0285 -0.0285 1.0000 16 2.7391 2.5912 -0.1244 -0.1480 1.1889 17 2.0887 2.0602 -0.0285 -0.0285 1.0000 18 2.5229 2.5453 0.1701 0.0224 0.1319 19 2.0742 2.0910 -0.0113 0.0168 -1.4820 20 2.0743 2.0649 -0.0094 -0.0094 21 1.9992 2.0290 -0.0586 0.0298 -0.5084 22 2.1420 2.0296 -0.1062 -0.1124 1.0584 23 1.3477 1.5833 0.2860 0.2356 0.8238 24 2.1420 2.0554 -0.1185 -0.0866 0.7307 25 1.3410 1.6202 0.2836 0.2791 0.9842 26 1.9991 2.0461 -0.0402 0.0470 -1.1705 27 1.5831 1.3806 -0.2373 -0.2024 0.8528 28 1.5137 1.2767 -0.2269 -0.2370 1.0444 29 2.1420 1.9462 -0.1184 -0.1958 1.6527 30 2.1420 2.1827 -0.1062 0.0407 -0.3833 31 1.9542 2.0807 -0.0178 0.1264 -7.1186 32 1.9992 1.9724 -0.0586 -0.0269 0.4588 33 1.3713 1.6904 0.2685 0.3191 1.1884 34 1.3630 1.4907 0.2783 0.1277 0.4590 35 1.5528 1.4557 -0.2210 -0.0971 0.4392 36 1.4854 0.9883 -0.5138 -0.4971 0.9675 37 1.4163 1.6836 0.2483 0.2673 1.0767 38 2.0023 1.9180 -0.0413 -0.0842 2.0399 39 1.3262 1.5969 0.3098 0.2707 0.8738 40 2.0064 1.9696 -0.0704 -0.0368 0.5230 41 2.1491 2.1312 -0.1206 -0.0179 0.1484 42 2.1277 2.0545 -0.1088 -0.0732 0.6728 43 1.5097 1.2912 -0.1995 -0.2185 1.0949 44 1.3671 1.1021 -0.2696 -0.2651 0.9834 45 1.5491 1.9475 0.4639 0.3984 0.8589 46 1.8053 1.6536 -0.1546 -0.1518 0.9814 47 2.0912 2.1054 -0.0289 0.0142 -0.4906 48 2.1932 2.2613 -0.0169 0.0680 -4.0261 49 1.9987 1.9112 0.0458 -0.0875 -1.9104 50 1.8663 1.8826 -0.0656 0.0163 -0.2486 51 1.5245 2.1132 0.4659 0.5887 1.2635 52 1.3321 0.7971 -0.4527 -0.5350 1.1817 53 1.9987 1.7397 0.0458 -0.2590 -5.6589 54 2.1932 2.4747 -0.0168 0.2815 -16.7069 55 2.0912 2.0489 -0.0289 -0.0424 1.4653 56 1.3557 1.6234 0.2950 0.2677 0.9074 57 1.4336 1.6616 0.2431 0.2280 0.9380 58 1.9496 1.9804 -0.0183 0.0309 -1.6829 59 2.1491 2.0798 -0.1195 -0.0693 0.5800 60 2.1277 2.0425 -0.1098 -0.0852 0.7758 61 2.0064 1.9910 -0.0704 -0.0154 0.2186 62 1.4877 1.4671 -0.1923 -0.0205 0.1068 63 1.6373 2.0259 0.3978 0.3886 0.9767 64 -1.5043 -1.7198 -0.1322 -0.2155 1.6296 65 -1.8178 -2.2104 -0.4197 -0.3927 0.9357 66 1.3238 1.5444 0.1026 0.2206 2.1491 67 0.0000 0.4234 0.5647 0.4234 0.7498 68 -3.1416 -2.0578 1.1018 1.0838 0.9837 69 1.5760 2.3704 -2.3183 0.7943 -0.3426 70 3.1416 2.9516 -3.1139 -0.1900 0.0610 71 0.0000 0.4703 0.5647 0.4703 0.8329 72 -1.5656 -1.3847 0.2862 0.1809 0.6321 73 -1.5750 -1.4206 0.2909 0.1544 0.5309 74 1.5666 2.3813 -2.3137 0.8148 -0.3521 75 0.0010 0.5263 0.5494 0.5253 0.9562 76 -0.8686 -0.8733 0.0245 -0.0047 -0.1935 77 1.1120 1.1716 0.0574 0.0597 1.0400 78 -3.0943 -3.0123 0.0800 0.0820 1.0251 79 -2.9522 -2.9037 0.0345 0.0485 1.4033 80 -0.9716 -0.8587 0.0674 0.1129 1.6742 81 1.1054 1.2405 0.0900 0.1352 1.5018 82 1.2325 1.2263 0.0383 -0.0062 -0.1617 83 -3.0701 -3.0119 0.0712 0.0582 0.8179 84 -0.9932 -0.9127 0.0938 0.0805 0.8587 85 -0.9413 -0.7527 0.2006 0.1887 0.9407 86 1.1712 1.0109 -0.1955 -0.1603 0.8197 87 -3.0033 3.0084 2.5820 6.0117 2.3284 88 -0.9973 -1.3000 -0.3814 -0.3026 0.7935 89 1.4583 2.1161 0.4991 0.6579 1.3180 90 -1.6833 -1.6024 -0.0232 0.0809 -3.4898 91 -0.4422 -0.0681 0.3996 0.3740 0.9359 92 -1.2787 -1.6220 -0.3261 -0.3434 1.0529 93 1.8629 2.1883 0.2039 0.3253 1.5955 94 0.6168 0.5214 -0.2128 -0.0954 0.4483 95 0.9813 0.1370 -0.8936 -0.8443 0.9448 96 -1.2268 -1.9514 -0.8506 -0.7246 0.8519 97 3.0703 2.2534 -0.8807 -0.8169 0.9276 98 3.0910 2.2203 -0.9029 -0.8707 0.9644 99 0.8829 0.1319 -0.8599 -0.7511 0.8734 100 -1.1032 -1.9465 -0.8900 -0.8434 0.9476 101 -1.1255 -2.0966 -0.9045 -0.9711 1.0736 102 2.9496 2.0982 -0.8615 -0.8514 0.9883 103 0.9635 0.0198 -0.8916 -0.9437 1.0585 104 0.9361 0.1174 -0.7441 -0.8187 1.1002 105 0.9984 0.8089 -0.2234 -0.1895 0.8479 106 3.0028 2.7918 -2.7647 -0.2109 0.0763 107 -1.1585 -1.7577 -0.7644 -0.5991 0.7838 108 -1.5459 -1.5991 -0.0915 -0.0532 0.5818 109 1.5957 2.0776 0.4464 0.4818 1.0795 110 -1.9309 -2.2320 -0.4751 -0.3012 0.6339 111 1.2107 0.7872 -0.4742 -0.4235 0.8931 112 -1.7152 -2.2016 -0.4427 -0.4864 1.0986 113 3.1416 2.3304 -0.9286 -0.8112 0.8736 114 0.0000 -0.9335 -0.9276 -0.9335 1.0063 115 1.4264 1.4996 0.1091 0.0731 0.6702 116 0.0000 -0.2516 -0.3767 -0.2516 0.6680 117 3.1416 2.7676 -0.3758 -0.3740 0.9952 118 0.0012 0.2881 0.2944 0.2869 0.9746 119 -1.6554 -1.9326 -0.4713 -0.2773 0.5883 120 1.4862 0.9684 -0.4722 -0.5178 1.0965 121 -1.4850 -0.7364 0.7751 0.7485 0.9657 122 -3.1416 -2.9572 0.0095 0.1844 123 0.0000 -0.0562 0.0085 -0.0562 124 1.6566 2.2935 -2.3655 0.6369 -0.2692 125 0.0000 0.0727 0.0104 0.0727 6.9696 126 3.1416 2.9738 -3.1321 -0.1678 0.0536 127 0.5106 0.4570 -0.1817 -0.0537 0.2953 128 1.7664 2.1615 0.2542 0.3951 1.5541 129 -1.3752 -1.6083 -0.2976 -0.2331 0.7832 130 -1.2558 -0.5345 0.7591 0.7212 0.9500 131 0.0000 1.1700 1.1951 1.1700 0.9790 132 3.1416 -2.5998 -2.4984 -5.7414 2.2981 133 1.8858 2.3394 -2.3834 0.4535 -0.1903 134 3.1416 -2.2393 -1.9475 -5.3809 2.7630 135 0.0000 0.2741 0.6423 0.2741 0.4267 136 -0.4390 -0.0669 0.3995 0.3721 0.9315 137 -1.6550 -1.7492 -0.0641 -0.0942 1.4692 138 1.4866 2.0031 0.4744 0.5164 1.0886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 1.0983 1.0843 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0654 1.0983 1.0854 calculate D2E/DX2 analyti! ! R3 R(1,4) 1.4284 1.326 1.5397 calculate D2E/DX2 analyti! ! R4 R(1,7) 1.8685 2.1541 1.541 calculate D2E/DX2 analyti! ! R5 R(2,8) 2.2054 1.9641 2.4177 calculate D2E/DX2 analyti! ! R6 R(3,10) 2.4393 2.0191 2.8726 calculate D2E/DX2 analyti! ! R7 R(4,5) 1.0911 1.0983 1.0854 calculate D2E/DX2 analyti! ! R8 R(4,6) 1.024 1.0983 1.0843 calculate D2E/DX2 analyti! ! R9 R(4,14) 1.907 2.1 1.5409 calculate D2E/DX2 analyti! ! R10 R(5,15) 2.1424 1.9635 2.4186 calculate D2E/DX2 analyti! ! R11 R(6,12) 2.7971 2.0425 3.4527 calculate D2E/DX2 analyti! ! R12 R(7,8) 1.0913 1.0976 1.0877 calculate D2E/DX2 analyti! ! R13 R(7,9) 1.0917 1.0977 1.0857 calculate D2E/DX2 analyti! ! R14 R(7,10) 1.3968 1.3351 1.5151 calculate D2E/DX2 analyti! ! R15 R(10,11) 1.0902 1.1053 1.0751 calculate D2E/DX2 analyti! ! R16 R(10,12) 1.3712 1.4495 1.3178 calculate D2E/DX2 analyti! ! R17 R(12,13) 1.0902 1.1053 1.0751 calculate D2E/DX2 analyti! ! R18 R(12,14) 1.3469 1.3351 1.5151 calculate D2E/DX2 analyti! ! R19 R(14,15) 1.1065 1.0976 1.0856 calculate D2E/DX2 analyti! ! R20 R(14,16) 1.0927 1.0977 1.0877 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 116.2543 114.5476 107.8328 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 116.2874 122.725 110.5599 calculate D2E/DX2 analyti! ! A3 A(2,1,7) 90.7138 77.2147 109.9878 calculate D2E/DX2 analyti! ! A4 A(3,1,4) 117.7674 122.7274 109.1521 calculate D2E/DX2 analyti! ! A5 A(3,1,7) 92.8283 76.8358 109.3344 calculate D2E/DX2 analyti! ! A6 A(4,1,7) 117.2332 114.538 109.9329 calculate D2E/DX2 analyti! ! A7 A(1,2,8) 79.1051 90.7029 63.505 calculate D2E/DX2 analyti! ! A8 A(1,3,10) 73.1487 86.7267 60.7239 calculate D2E/DX2 analyti! ! A9 A(1,4,5) 111.5114 122.7274 109.1542 calculate D2E/DX2 analyti! ! A10 A(1,4,6) 125.0566 122.725 110.5587 calculate D2E/DX2 analyti! ! A11 A(1,4,14) 119.2125 111.9681 109.9327 calculate D2E/DX2 analyti! ! A12 A(5,4,6) 113.0075 114.5476 107.8338 calculate D2E/DX2 analyti! ! A13 A(5,4,14) 96.8516 78.5692 109.3369 calculate D2E/DX2 analyti! ! A14 A(6,4,14) 85.4129 78.0944 109.9835 calculate D2E/DX2 analyti! ! A15 A(4,5,15) 83.4083 88.9702 63.6442 calculate D2E/DX2 analyti! ! A16 A(4,6,12) 56.6245 85.1083 26.2283 calculate D2E/DX2 analyti! ! A17 A(1,7,8) 96.4635 81.1459 109.5995 calculate D2E/DX2 analyti! ! A18 A(1,7,9) 109.896 114.7205 109.9903 calculate D2E/DX2 analyti! ! A19 A(1,7,10) 91.4966 75.9878 111.4861 calculate D2E/DX2 analyti! ! A20 A(8,7,9) 112.8487 114.957 106.8944 calculate D2E/DX2 analyti! ! A21 A(8,7,10) 122.1109 123.1362 109.3168 calculate D2E/DX2 analyti! ! A22 A(9,7,10) 117.7137 121.9068 109.4413 calculate D2E/DX2 analyti! ! A23 A(2,8,7) 73.982 86.4998 63.6339 calculate D2E/DX2 analyti! ! A24 A(3,10,7) 63.1442 78.3316 47.4432 calculate D2E/DX2 analyti! ! A25 A(3,10,11) 111.5859 88.7586 141.9124 calculate D2E/DX2 analyti! ! A26 A(3,10,12) 94.7424 103.4372 85.7179 calculate D2E/DX2 analyti! ! A27 A(7,10,11) 120.6311 119.8189 116.508 calculate D2E/DX2 analyti! ! A28 A(7,10,12) 129.5615 125.663 123.7263 calculate D2E/DX2 analyti! ! A29 A(11,10,12) 109.5057 114.5181 119.7656 calculate D2E/DX2 analyti! ! A30 A(6,12,10) 107.8676 106.9335 99.4171 calculate D2E/DX2 analyti! ! A31 A(6,12,13) 121.0784 87.3492 140.7374 calculate D2E/DX2 analyti! ! A32 A(6,12,14) 45.6728 76.3234 24.4477 calculate D2E/DX2 analyti! ! A33 A(10,12,13) 99.679 114.5178 119.7623 calculate D2E/DX2 analyti! ! A34 A(10,12,14) 141.7904 125.6627 123.732 calculate D2E/DX2 analyti! ! A35 A(13,12,14) 117.3917 119.8195 116.5057 calculate D2E/DX2 analyti! ! A36 A(4,14,12) 93.0139 77.6755 111.4831 calculate D2E/DX2 analyti! ! A37 A(4,14,15) 95.2002 82.1369 109.9893 calculate D2E/DX2 analyti! ! A38 A(4,14,16) 113.4713 111.7029 109.6014 calculate D2E/DX2 analyti! ! A39 A(12,14,15) 119.165 123.1365 109.4424 calculate D2E/DX2 analyti! ! A40 A(12,14,16) 117.0247 121.9068 109.3208 calculate D2E/DX2 analyti! ! A41 A(15,14,16) 114.075 114.9567 106.8915 calculate D2E/DX2 analyti! ! A42 A(5,15,14) 84.0598 85.2361 63.1979 calculate D2E/DX2 analyti! ! D1 D(3,1,2,8) 116.0739 93.8115 139.399 calculate D2E/DX2 analyti! ! D2 D(4,1,2,8) -98.5367 -86.1885 -101.3431 calculate D2E/DX2 analyti! ! D3 D(2,1,3,10) -126.6489 -104.1503 -152.24 calculate D2E/DX2 analyti! ! D4 D(4,1,3,10) 88.4879 75.8497 87.611 calculate D2E/DX2 analyti! ! D5 D(2,1,4,5) 24.2616 0.0 64.7133 calculate D2E/DX2 analyti! ! D6 D(2,1,4,6) -117.9035 -180.0 -53.7456 calculate D2E/DX2 analyti! ! D7 D(2,1,4,14) 135.8111 90.2985 -175.3644 calculate D2E/DX2 analyti! ! D8 D(3,1,4,5) 169.1133 180.0 -176.8296 calculate D2E/DX2 analyti! ! D9 D(3,1,4,6) 26.9482 0.0 64.7114 calculate D2E/DX2 analyti! ! D10 D(3,1,4,14) -79.3372 -89.7015 -56.9073 calculate D2E/DX2 analyti! ! D11 D(7,1,4,5) -81.3936 -90.2407 -56.9116 calculate D2E/DX2 analyti! ! D12 D(7,1,4,6) 136.4413 89.7593 -175.3705 calculate D2E/DX2 analyti! ! D13 D(7,1,4,14) 30.1559 0.0578 63.0107 calculate D2E/DX2 analyti! ! D14 D(2,1,7,8) -50.0387 -49.7672 -46.9612 calculate D2E/DX2 analyti! ! D15 D(2,1,7,9) 67.1285 63.7104 70.2835 calculate D2E/DX2 analyti! ! D16 D(2,1,7,10) -172.5933 -177.2891 -168.1273 calculate D2E/DX2 analyti! ! D17 D(3,1,7,8) -166.3691 -169.1462 -165.1882 calculate D2E/DX2 analyti! ! D18 D(3,1,7,9) -49.2018 -55.6685 -47.9435 calculate D2E/DX2 analyti! ! D19 D(3,1,7,10) 71.0763 63.332 73.6457 calculate D2E/DX2 analyti! ! D20 D(4,1,7,8) 70.2619 70.6166 75.0046 calculate D2E/DX2 analyti! ! D21 D(4,1,7,9) -172.5708 -175.9057 -167.7507 calculate D2E/DX2 analyti! ! D22 D(4,1,7,10) -52.2927 -56.9052 -46.1615 calculate D2E/DX2 analyti! ! D23 D(1,2,8,7) -43.1243 -53.9348 -30.952 calculate D2E/DX2 analyti! ! D24 D(1,3,10,7) 57.9204 67.1021 44.7007 calculate D2E/DX2 analyti! ! D25 D(1,3,10,11) 172.3668 -172.0775 123.7922 calculate D2E/DX2 analyti! ! D26 D(1,3,10,12) -74.4832 -57.1429 -100.8493 calculate D2E/DX2 analyti! ! D27 D(1,4,5,15) 121.2459 83.5538 140.7491 calculate D2E/DX2 analyti! ! D28 D(6,4,5,15) -91.8131 -96.4462 -99.1014 calculate D2E/DX2 analyti! ! D29 D(14,4,5,15) -3.9043 -25.3353 20.4602 calculate D2E/DX2 analyti! ! D30 D(1,4,6,12) -92.9357 -73.2614 -110.6348 calculate D2E/DX2 analyti! ! D31 D(5,4,6,12) 125.379 106.7386 130.1049 calculate D2E/DX2 analyti! ! D32 D(14,4,6,12) 29.8727 35.3388 10.954 calculate D2E/DX2 analyti! ! D33 D(1,4,14,12) 7.8514 56.2252 -46.1701 calculate D2E/DX2 analyti! ! D34 D(1,4,14,15) -111.8058 -70.2885 -167.758 calculate D2E/DX2 analyti! ! D35 D(1,4,14,16) 129.1105 175.9164 75.0003 calculate D2E/DX2 analyti! ! D36 D(5,4,14,12) 127.2135 177.103 73.6412 calculate D2E/DX2 analyti! ! D37 D(5,4,14,15) 7.5563 50.5892 -47.9467 calculate D2E/DX2 analyti! ! D38 D(5,4,14,16) -111.5274 -63.2059 -165.1884 calculate D2E/DX2 analyti! ! D39 D(6,4,14,12) -120.1249 -64.4853 -168.1316 calculate D2E/DX2 analyti! ! D40 D(6,4,14,15) 120.2178 169.001 70.2805 calculate D2E/DX2 analyti! ! D41 D(6,4,14,16) 1.1342 55.2058 -46.9612 calculate D2E/DX2 analyti! ! D42 D(4,5,15,14) 6.7269 53.633 -31.6351 calculate D2E/DX2 analyti! ! D43 D(4,6,12,10) 46.3473 57.2021 31.5979 calculate D2E/DX2 analyti! ! D44 D(4,6,12,13) 159.96 172.0463 -144.7598 calculate D2E/DX2 analyti! ! D45 D(4,6,12,14) -100.7064 -66.3799 -153.9692 calculate D2E/DX2 analyti! ! D46 D(9,7,8,2) -91.6224 -88.5717 -99.0598 calculate D2E/DX2 analyti! ! D47 D(10,7,8,2) 119.0353 91.4283 142.5767 calculate D2E/DX2 analyti! ! D48 D(1,7,10,11) -127.8868 -110.6315 -165.0743 calculate D2E/DX2 analyti! ! D49 D(1,7,10,12) 45.104 69.3685 15.0332 calculate D2E/DX2 analyti! ! D50 D(8,7,10,3) -126.1401 -98.2714 -149.0053 calculate D2E/DX2 analyti! ! D51 D(8,7,10,11) 133.5244 180.0 73.5949 calculate D2E/DX2 analyti! ! D52 D(8,7,10,12) -53.4849 0.0 -106.2976 calculate D2E/DX2 analyti! ! D53 D(9,7,10,3) 85.9187 81.7286 94.2326 calculate D2E/DX2 analyti! ! D54 D(9,7,10,11) -14.4168 0.0 -43.1672 calculate D2E/DX2 analyti! ! D55 D(9,7,10,12) 158.5739 180.0 136.9403 calculate D2E/DX2 analyti! ! D56 D(3,10,12,6) 16.5097 0.0713 33.8062 calculate D2E/DX2 analyti! ! D57 D(3,10,12,13) -110.7324 -94.8467 -148.8484 calculate D2E/DX2 analyti! ! D58 D(3,10,12,14) 55.4849 85.1533 31.039 calculate D2E/DX2 analyti! ! D59 D(7,10,12,6) -42.1953 -85.082 3.7394 calculate D2E/DX2 analyti! ! D60 D(7,10,12,13) -169.4374 -180.0 -178.9152 calculate D2E/DX2 analyti! ! D61 D(7,10,12,14) -3.2201 0.0 0.9723 calculate D2E/DX2 analyti! ! D62 D(11,10,12,6) 131.4089 94.918 -176.1497 calculate D2E/DX2 analyti! ! D63 D(11,10,12,13) 4.1668 0.0 1.1957 calculate D2E/DX2 analyti! ! D64 D(11,10,12,14) 170.3841 180.0 -178.9169 calculate D2E/DX2 analyti! ! D65 D(6,12,14,4) 26.1821 29.2565 8.4339 calculate D2E/DX2 analyti! ! D66 D(6,12,14,15) 123.8437 101.2059 130.3386 calculate D2E/DX2 analyti! ! D67 D(6,12,14,16) -92.1502 -78.7941 -112.8998 calculate D2E/DX2 analyti! ! D68 D(10,12,14,4) -30.6264 -71.9494 15.042 calculate D2E/DX2 analyti! ! D69 D(10,12,14,15) 67.0352 0.0 136.9467 calculate D2E/DX2 analyti! ! D70 D(10,12,14,16) -148.9587 180.0 -106.2918 calculate D2E/DX2 analyti! ! D71 D(13,12,14,4) 134.0361 108.0506 -165.0672 calculate D2E/DX2 analyti! ! D72 D(13,12,14,15) -128.3023 180.0 -43.1625 calculate D2E/DX2 analyti! ! D73 D(13,12,14,16) 15.7038 0.0 73.5991 calculate D2E/DX2 analyti! ! D74 D(4,14,15,5) -3.8331 -25.1557 20.6269 calculate D2E/DX2 analyti! ! D75 D(12,14,15,5) -100.2206 -94.8226 -102.1706 calculate D2E/DX2 analyti! ! D76 D(16,14,15,5) 114.7676 85.1774 139.5434 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -1.838690 -0.956731 0.505267 2 1 0 -1.115084 -1.767746 0.562788 3 1 0 -2.748550 -1.098021 1.041256 4 6 0 -1.302854 0.365732 0.440742 5 1 0 -0.287991 0.367094 0.040181 6 1 0 -1.458390 1.098107 1.139327 7 6 0 -2.547720 -1.669800 -1.069570 8 1 0 -1.595825 -1.789894 -1.589510 9 1 0 -3.038424 -2.621820 -0.858365 10 6 0 -3.358941 -0.548072 -1.255527 11 1 0 -4.430419 -0.659107 -1.423330 12 6 0 -3.049146 0.782619 -1.139631 13 1 0 -4.051187 1.209158 -1.189961 14 6 0 -2.040080 1.608968 -0.803214 15 1 0 -1.140994 1.652023 -1.446767 16 1 0 -2.311804 2.566500 -0.352368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 H 1.065407 1.829119 0.000000 4 C 1.428354 2.145200 2.143182 0.000000 5 H 2.091288 2.348349 3.033655 1.091053 0.000000 6 H 2.183809 2.943361 2.548943 1.024005 1.764181 7 C 1.868502 2.174081 2.196099 2.823849 3.238342 8 H 2.267429 2.205445 2.954386 2.975648 3.003151 9 H 2.464016 2.539361 2.452458 3.691254 4.160033 10 C 2.361898 3.135087 2.439310 2.817775 3.456461 11 H 3.244244 4.020595 3.015876 3.782422 4.511614 12 C 2.682580 3.625354 2.895416 2.391842 3.031270 13 H 3.529875 4.533739 3.463852 3.305132 4.047712 14 C 2.887126 3.758162 3.351386 1.906977 2.307246 15 H 3.332089 3.966586 4.041935 2.289854 2.142352 16 H 3.656848 4.588610 3.944826 2.547623 3.014515 6 7 8 9 10 6 H 0.000000 7 C 3.705020 0.000000 8 H 3.975675 1.091268 0.000000 9 H 4.508341 1.091668 1.818727 0.000000 10 C 3.472366 1.396759 2.182258 2.135627 0.000000 11 H 4.299763 2.165918 3.056341 2.471655 1.090206 12 C 2.797085 2.504136 2.988706 3.416055 1.371183 13 H 3.487193 3.250124 3.896506 3.976435 1.889804 14 C 2.091126 3.328508 3.516801 4.347333 2.568424 15 H 2.663728 3.627074 3.474772 4.712982 3.129901 16 H 2.260453 4.303054 4.584901 5.263333 3.407748 11 12 13 14 15 11 H 0.000000 12 C 2.016674 0.000000 13 H 1.920596 1.090208 0.000000 14 C 3.352973 1.346939 2.086618 0.000000 15 H 4.020222 2.119255 2.954878 1.106513 0.000000 16 H 4.005000 2.084631 2.359957 1.092686 1.845203 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 -0.699123 1.205967 -0.351183 2 1 0 -1.344269 1.915071 0.164200 3 1 0 -0.985557 0.942883 -1.343067 4 6 0 0.697053 1.296174 -0.063521 5 1 0 0.876012 1.751902 0.911509 6 1 0 1.425610 1.517078 -0.748351 7 6 0 -1.635740 -0.226627 0.398300 8 1 0 -1.595533 0.126626 1.430027 9 1 0 -2.651536 -0.255706 -0.000514 10 6 0 -0.712202 -1.143454 -0.109087 11 1 0 -1.045011 -2.001583 -0.693382 12 6 0 0.658122 -1.094964 -0.106566 13 1 0 0.872167 -1.925779 -0.779236 14 6 0 1.688469 -0.302894 0.247347 15 1 0 1.870007 -0.101392 1.320105 16 1 0 2.598639 -0.374316 -0.353029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0476355 3.9051426 2.4743421 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 144.1868683840 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) = 0.147022405325 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0068 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 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= 48 RMS=1.65D-02 Max=9.76D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.69D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.19D-04 Max=4.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.32D-05 Max=7.53D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.57D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.91D-07 Max=1.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=4.27D-08 Max=3.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.86D-09 Max=4.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.40103 -1.16454 -1.15253 -0.90844 -0.82867 Alpha occ. eigenvalues -- -0.67120 -0.61907 -0.59455 -0.53589 -0.52532 Alpha occ. eigenvalues -- -0.49873 -0.48446 -0.45792 -0.43825 -0.41186 Alpha occ. eigenvalues -- -0.34302 -0.31916 Alpha virt. eigenvalues -- 0.03750 0.05096 0.10910 0.15354 0.15726 Alpha virt. eigenvalues -- 0.16185 0.16862 0.17390 0.17584 0.18504 Alpha virt. eigenvalues -- 0.18856 0.19299 0.19767 0.20381 0.20555 Alpha virt. eigenvalues -- 0.21300 0.23368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182195 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.898219 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.903585 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182248 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.920087 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892726 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.146263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897058 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898038 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162976 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893150 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.182058 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.918868 0.000000 0.000000 0.000000 14 C 0.000000 4.134414 0.000000 0.000000 15 H 0.000000 0.000000 0.895281 0.000000 16 H 0.000000 0.000000 0.000000 0.892834 Mulliken charges: 1 1 C -0.182195 2 H 0.101781 3 H 0.096415 4 C -0.182248 5 H 0.079913 6 H 0.107274 7 C -0.146263 8 H 0.102942 9 H 0.101962 10 C -0.162976 11 H 0.106850 12 C -0.182058 13 H 0.081132 14 C -0.134414 15 H 0.104719 16 H 0.107166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016001 4 C 0.004940 7 C 0.058640 10 C -0.056126 12 C -0.100926 14 C 0.077471 APT charges: 1 1 C -0.182195 2 H 0.101781 3 H 0.096415 4 C -0.182248 5 H 0.079913 6 H 0.107274 7 C -0.146263 8 H 0.102942 9 H 0.101962 10 C -0.162976 11 H 0.106850 12 C -0.182058 13 H 0.081132 14 C -0.134414 15 H 0.104719 16 H 0.107166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016001 4 C 0.004940 7 C 0.058640 10 C -0.056126 12 C -0.100926 14 C 0.077471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 0.6409 Z= -0.0022 Tot= 0.6409 N-N= 1.441868683840D+02 E-N=-2.437906450034D+02 KE=-2.157970663839D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.230 -0.215 43.625 -1.042 2.701 23.549 Calling FoFJK, ICntrl= 100147 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 -0.014557370 -0.041527837 -0.041892952 2 1 0.014381042 -0.006442043 0.014984309 3 1 -0.018910592 -0.001729523 0.030121149 4 6 0.012140742 0.019033950 -0.064265807 5 1 0.017363302 -0.000455060 -0.000993394 6 1 -0.008832544 0.029351751 0.061371698 7 6 0.045050121 0.021106367 0.048303048 8 1 0.004479461 -0.000456768 -0.014351529 9 1 -0.003388700 -0.006647827 0.003541821 10 6 -0.006607808 0.044635279 -0.029076616 11 1 -0.012778186 -0.016385374 -0.002121824 12 6 -0.104917761 -0.064417069 -0.039466502 13 1 -0.016148093 0.032009709 -0.001088864 14 6 0.090586306 -0.020221842 0.032359893 15 1 0.000229817 0.005903096 -0.004123374 16 1 0.001910263 0.006243191 0.006698943 ------------------------------------------------------------------- Cartesian Forces: Max 0.104917761 RMS 0.032692976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066094053 RMS 0.011047547 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02001 -0.00608 -0.00556 0.00071 0.00596 Eigenvalues --- 0.00799 0.01236 0.01480 0.01502 0.01767 Eigenvalues --- 0.01968 0.02298 0.02390 0.02679 0.02757 Eigenvalues --- 0.02956 0.03416 0.03747 0.04137 0.04206 Eigenvalues --- 0.04525 0.04948 0.05505 0.05778 0.07547 Eigenvalues --- 0.08537 0.10267 0.10828 0.29624 0.31459 Eigenvalues --- 0.31751 0.34680 0.35546 0.36500 0.36702 Eigenvalues --- 0.37288 0.37928 0.38365 0.45772 0.52757 Eigenvalues --- 0.61439 0.687321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D45 D28 D75 1 0.39226 0.35871 -0.21894 0.19627 0.18697 D66 D31 D8 D40 D34 1 -0.18307 -0.16065 0.15167 -0.14533 -0.14248 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00254 -0.00254 0.02228 -0.00608 2 R2 -0.00178 -0.00178 -0.02609 -0.02001 3 R3 0.04517 0.04517 -0.00183 -0.00556 4 R4 -0.10203 -0.10203 -0.00470 0.00071 5 R5 0.08030 0.08030 0.00005 0.00596 6 R6 0.15319 0.15319 -0.00363 0.00799 7 R7 -0.00307 -0.00307 0.00273 0.01236 8 R8 0.00023 0.00023 0.00023 0.01480 9 R9 -0.09304 -0.09304 -0.00301 0.01502 10 R10 0.08511 0.08511 -0.00139 0.01767 11 R11 0.24399 0.24399 0.00179 0.01968 12 R12 -0.00213 -0.00213 -0.00329 0.02298 13 R13 -0.00214 -0.00214 0.00050 0.02390 14 R14 0.02400 0.02400 0.00079 0.02679 15 R15 -0.00536 -0.00536 0.00523 0.02757 16 R16 -0.03293 -0.03293 -0.00277 0.02956 17 R17 -0.00536 -0.00536 0.00502 0.03416 18 R18 0.02770 0.02770 -0.00063 0.03747 19 R19 -0.00135 -0.00135 -0.00489 0.04137 20 R20 -0.00178 -0.00178 -0.00088 0.04206 21 A1 -0.01036 -0.01036 -0.00218 0.04525 22 A2 -0.02420 -0.02420 0.00090 0.04948 23 A3 0.05059 0.05059 0.00049 0.05505 24 A4 -0.02457 -0.02457 -0.00071 0.05778 25 A5 0.05624 0.05624 0.00853 0.07547 26 A6 -0.00605 -0.00605 0.01978 0.08537 27 A7 -0.04268 -0.04268 0.00627 0.10267 28 A8 -0.04506 -0.04506 0.01958 0.10828 29 A9 -0.03069 -0.03069 -0.00097 0.29624 30 A10 -0.01569 -0.01569 0.00245 0.31459 31 A11 -0.00444 -0.00444 0.00478 0.31751 32 A12 -0.01336 -0.01336 0.00972 0.34680 33 A13 0.05458 0.05458 0.01224 0.35546 34 A14 0.04950 0.04950 -0.00397 0.36500 35 A15 -0.04314 -0.04314 -0.01739 0.36702 36 A16 -0.09689 -0.09689 0.00753 0.37288 37 A17 0.04563 0.04563 0.00281 0.37928 38 A18 -0.00774 -0.00774 0.01653 0.38365 39 A19 0.05549 0.05549 -0.00063 0.45772 40 A20 -0.01132 -0.01132 0.01845 0.52757 41 A21 -0.02132 -0.02132 0.02694 0.61439 42 A22 -0.01834 -0.01834 0.01894 0.68732 43 A23 -0.03485 -0.03485 0.000001000.00000 44 A24 -0.04715 -0.04715 0.000001000.00000 45 A25 0.09027 0.09027 0.000001000.00000 46 A26 -0.03488 -0.03488 0.000001000.00000 47 A27 -0.00719 -0.00719 0.000001000.00000 48 A28 -0.00476 -0.00476 0.000001000.00000 49 A29 0.01124 0.01124 0.000001000.00000 50 A30 0.00110 0.00110 0.000001000.00000 51 A31 0.11714 0.11714 0.000001000.00000 52 A32 -0.08316 -0.08316 0.000001000.00000 53 A33 0.01193 0.01193 0.000001000.00000 54 A34 0.00038 0.00038 0.000001000.00000 55 A35 -0.01509 -0.01509 0.000001000.00000 56 A36 0.05176 0.05176 0.000001000.00000 57 A37 0.04238 0.04238 0.000001000.00000 58 A38 0.00020 0.00020 0.000001000.00000 59 A39 -0.01552 -0.01552 0.000001000.00000 60 A40 -0.02800 -0.02800 0.000001000.00000 61 A41 -0.01354 -0.01354 0.000001000.00000 62 A42 -0.03410 -0.03410 0.000001000.00000 63 D1 0.07866 0.07866 0.000001000.00000 64 D2 -0.02368 -0.02368 0.000001000.00000 65 D3 -0.07970 -0.07970 0.000001000.00000 66 D4 0.02398 0.02398 0.000001000.00000 67 D5 0.10594 0.10594 0.000001000.00000 68 D6 0.20721 0.20721 0.000001000.00000 69 D7 0.15160 0.15160 0.000001000.00000 70 D8 0.00703 0.00703 0.000001000.00000 71 D9 0.10831 0.10831 0.000001000.00000 72 D10 0.05269 0.05269 0.000001000.00000 73 D11 0.06030 0.06030 0.000001000.00000 74 D12 0.16157 0.16157 0.000001000.00000 75 D13 0.10596 0.10596 0.000001000.00000 76 D14 0.00435 0.00435 0.000001000.00000 77 D15 0.01058 0.01058 0.000001000.00000 78 D16 0.01282 0.01282 0.000001000.00000 79 D17 0.00947 0.00947 0.000001000.00000 80 D18 0.01570 0.01570 0.000001000.00000 81 D19 0.01794 0.01794 0.000001000.00000 82 D20 0.00470 0.00470 0.000001000.00000 83 D21 0.01093 0.01093 0.000001000.00000 84 D22 0.01317 0.01317 0.000001000.00000 85 D23 0.03689 0.03689 0.000001000.00000 86 D24 -0.03619 -0.03619 0.000001000.00000 87 D25 -0.08799 -0.08799 0.000001000.00000 88 D26 -0.06838 -0.06838 0.000001000.00000 89 D27 0.09235 0.09235 0.000001000.00000 90 D28 0.00400 0.00400 0.000001000.00000 91 D29 0.07958 0.07958 0.000001000.00000 92 D30 -0.06820 -0.06820 0.000001000.00000 93 D31 0.03991 0.03991 0.000001000.00000 94 D32 -0.04069 -0.04069 0.000001000.00000 95 D33 -0.15479 -0.15479 0.000001000.00000 96 D34 -0.15085 -0.15085 0.000001000.00000 97 D35 -0.15864 -0.15864 0.000001000.00000 98 D36 -0.15589 -0.15589 0.000001000.00000 99 D37 -0.15195 -0.15195 0.000001000.00000 100 D38 -0.15975 -0.15975 0.000001000.00000 101 D39 -0.16658 -0.16658 0.000001000.00000 102 D40 -0.16264 -0.16264 0.000001000.00000 103 D41 -0.17043 -0.17043 0.000001000.00000 104 D42 -0.14086 -0.14086 0.000001000.00000 105 D43 -0.04288 -0.04288 0.000001000.00000 106 D44 0.04583 0.04583 0.000001000.00000 107 D45 -0.11813 -0.11813 0.000001000.00000 108 D46 -0.01751 -0.01751 0.000001000.00000 109 D47 0.08545 0.08545 0.000001000.00000 110 D48 -0.08646 -0.08646 0.000001000.00000 111 D49 -0.09389 -0.09389 0.000001000.00000 112 D50 -0.08342 -0.08342 0.000001000.00000 113 D51 -0.17346 -0.17346 0.000001000.00000 114 D52 -0.18089 -0.18089 0.000001000.00000 115 D53 0.02232 0.02232 0.000001000.00000 116 D54 -0.06772 -0.06772 0.000001000.00000 117 D55 -0.07515 -0.07515 0.000001000.00000 118 D56 0.05869 0.05869 0.000001000.00000 119 D57 -0.08252 -0.08252 0.000001000.00000 120 D58 -0.10059 -0.10059 0.000001000.00000 121 D59 0.15280 0.15280 0.000001000.00000 122 D60 0.01159 0.01159 0.000001000.00000 123 D61 -0.00648 -0.00648 0.000001000.00000 124 D62 0.14511 0.14511 0.000001000.00000 125 D63 0.00390 0.00390 0.000001000.00000 126 D64 -0.01417 -0.01417 0.000001000.00000 127 D65 -0.02827 -0.02827 0.000001000.00000 128 D66 0.04809 0.04809 0.000001000.00000 129 D67 -0.05059 -0.05059 0.000001000.00000 130 D68 0.14903 0.14903 0.000001000.00000 131 D69 0.22540 0.22540 0.000001000.00000 132 D70 0.12672 0.12672 0.000001000.00000 133 D71 0.13153 0.13153 0.000001000.00000 134 D72 0.20789 0.20789 0.000001000.00000 135 D73 0.10921 0.10921 0.000001000.00000 136 D74 0.07846 0.07846 0.000001000.00000 137 D75 -0.00319 -0.00319 0.000001000.00000 138 D76 0.09766 0.09766 0.000001000.00000 RFO step: Lambda0=1.944876192D-02 Lambda=-4.30570096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04616084 RMS(Int)= 0.00195917 Iteration 2 RMS(Cart)= 0.00150182 RMS(Int)= 0.00109723 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00109722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.01042 0.00000 0.01504 0.01492 2.07174 R2 2.01333 0.02222 0.00000 0.01855 0.01895 2.03227 R3 2.69920 0.01386 0.00000 0.01280 0.01262 2.71182 R4 3.53096 -0.02193 0.00000 -0.18031 -0.18004 3.35091 R5 4.16769 -0.00161 0.00000 -0.05237 -0.05127 4.11642 R6 4.60963 0.01563 0.00000 -0.04786 -0.04776 4.56187 R7 2.06179 0.01578 0.00000 0.00844 0.00824 2.07003 R8 1.93509 0.03047 0.00000 0.02189 0.02582 1.96091 R9 3.60367 -0.01913 0.00000 -0.01604 -0.01771 3.58595 R10 4.04846 -0.00933 0.00000 -0.07925 -0.07820 3.97026 R11 5.28573 0.04004 0.00000 -0.10573 -0.10873 5.17700 R12 2.06220 0.01061 0.00000 0.01212 0.01136 2.07355 R13 2.06295 0.00801 0.00000 0.00881 0.00881 2.07177 R14 2.63949 0.02904 0.00000 0.02529 0.02569 2.66518 R15 2.06019 0.01455 0.00000 0.00566 0.00566 2.06585 R16 2.59116 -0.00758 0.00000 -0.00779 -0.00772 2.58344 R17 2.06019 0.02742 0.00000 0.01079 0.01079 2.07098 R18 2.54534 0.06609 0.00000 0.02434 0.02628 2.57163 R19 2.09101 0.00572 0.00000 0.00118 0.00090 2.09191 R20 2.06488 0.00776 0.00000 0.00452 0.00452 2.06940 A1 2.02902 0.00049 0.00000 -0.00179 -0.00254 2.02648 A2 2.02960 -0.00811 0.00000 -0.02557 -0.02529 2.00431 A3 1.58325 0.00755 0.00000 0.03174 0.03176 1.61502 A4 2.05543 0.00576 0.00000 0.00428 0.00442 2.05985 A5 1.62016 -0.00089 0.00000 0.01504 0.01526 1.63542 A6 2.04610 -0.00322 0.00000 -0.00683 -0.00773 2.03837 A7 1.38064 -0.00792 0.00000 -0.04218 -0.04201 1.33863 A8 1.27668 0.00102 0.00000 -0.00937 -0.00921 1.26747 A9 1.94624 -0.00676 0.00000 0.00035 0.00061 1.94685 A10 2.18265 0.00269 0.00000 -0.00131 -0.00175 2.18090 A11 2.08065 0.00958 0.00000 0.00505 0.00230 2.08295 A12 1.97235 0.00213 0.00000 0.02245 0.02255 1.99490 A13 1.69038 0.00252 0.00000 -0.01813 -0.01824 1.67213 A14 1.49074 -0.00842 0.00000 -0.01787 -0.01546 1.47527 A15 1.45575 -0.00495 0.00000 0.01075 0.00895 1.46470 A16 0.98828 0.00130 0.00000 0.05420 0.05395 1.04223 A17 1.68361 -0.00043 0.00000 0.01587 0.01595 1.69956 A18 1.91805 -0.00253 0.00000 -0.00472 -0.00444 1.91360 A19 1.59692 0.00930 0.00000 0.03398 0.03386 1.63077 A20 1.96958 0.00164 0.00000 0.00365 0.00324 1.97282 A21 2.13124 0.00151 0.00000 -0.01595 -0.01626 2.11498 A22 2.05449 -0.00655 0.00000 -0.01302 -0.01345 2.04104 A23 1.29123 -0.00062 0.00000 -0.02443 -0.02443 1.26680 A24 1.10207 -0.00985 0.00000 -0.03296 -0.03210 1.06997 A25 1.94754 -0.00484 0.00000 -0.05191 -0.05153 1.89601 A26 1.65357 0.00846 0.00000 0.04522 0.04473 1.69830 A27 2.10541 -0.00393 0.00000 0.00968 0.00873 2.11414 A28 2.26127 -0.00697 0.00000 -0.03678 -0.03684 2.22444 A29 1.91124 0.01074 0.00000 0.02514 0.02585 1.93708 A30 1.88265 0.00096 0.00000 -0.01994 -0.01897 1.86367 A31 2.11322 -0.00726 0.00000 -0.06388 -0.06342 2.04980 A32 0.79714 -0.01443 0.00000 0.02652 0.02868 0.82582 A33 1.73973 0.02156 0.00000 0.03875 0.03886 1.77858 A34 2.47471 -0.02083 0.00000 -0.05379 -0.05526 2.41945 A35 2.04887 -0.00129 0.00000 0.01597 0.01719 2.06606 A36 1.62340 0.00450 0.00000 -0.00123 -0.00187 1.62153 A37 1.66156 0.00097 0.00000 -0.01886 -0.01924 1.64232 A38 1.98045 -0.00002 0.00000 -0.01028 -0.00985 1.97060 A39 2.07982 0.00357 0.00000 0.01581 0.01745 2.09728 A40 2.04247 -0.00499 0.00000 -0.00199 -0.00286 2.03960 A41 1.99098 -0.00139 0.00000 0.00565 0.00489 1.99588 A42 1.46712 0.00124 0.00000 0.01511 0.01367 1.48079 D1 2.02587 0.00577 0.00000 0.05045 0.05091 2.07679 D2 -1.71979 0.00486 0.00000 0.01539 0.01709 -1.70270 D3 -2.21044 -0.01193 0.00000 -0.05462 -0.05433 -2.26477 D4 1.54440 -0.00605 0.00000 -0.00839 -0.00877 1.53564 D5 0.42344 -0.00018 0.00000 -0.01568 -0.01532 0.40812 D6 -2.05780 0.00263 0.00000 -0.05847 -0.05904 -2.11684 D7 2.37035 0.00419 0.00000 -0.03599 -0.03732 2.33303 D8 2.95158 -0.00307 0.00000 -0.05365 -0.05257 2.89902 D9 0.47033 -0.00026 0.00000 -0.09644 -0.09629 0.37405 D10 -1.38470 0.00130 0.00000 -0.07396 -0.07457 -1.45926 D11 -1.42059 -0.00244 0.00000 -0.03532 -0.03452 -1.45511 D12 2.38135 0.00037 0.00000 -0.07811 -0.07824 2.30311 D13 0.52632 0.00193 0.00000 -0.05563 -0.05652 0.46980 D14 -0.87334 -0.00016 0.00000 -0.02225 -0.02199 -0.89533 D15 1.17161 0.00066 0.00000 -0.01230 -0.01236 1.15925 D16 -3.01232 -0.00305 0.00000 -0.01288 -0.01329 -3.02561 D17 -2.90369 -0.00108 0.00000 -0.02297 -0.02283 -2.92651 D18 -0.85873 -0.00026 0.00000 -0.01303 -0.01320 -0.87194 D19 1.24052 -0.00397 0.00000 -0.01361 -0.01413 1.22639 D20 1.22630 -0.00609 0.00000 -0.03512 -0.03487 1.19143 D21 -3.01193 -0.00527 0.00000 -0.02517 -0.02525 -3.03718 D22 -0.91268 -0.00899 0.00000 -0.02575 -0.02618 -0.93886 D23 -0.75266 0.00378 0.00000 0.00648 0.00784 -0.74483 D24 1.01090 -0.01034 0.00000 -0.04380 -0.04473 0.96617 D25 3.00837 -0.01501 0.00000 -0.01997 -0.01868 2.98969 D26 -1.29998 -0.00045 0.00000 0.01543 0.01545 -1.28453 D27 2.11614 0.00859 0.00000 -0.04967 -0.05284 2.06330 D28 -1.60244 0.00687 0.00000 -0.02061 -0.02274 -1.62518 D29 -0.06814 -0.00104 0.00000 -0.04539 -0.04555 -0.11369 D30 -1.62203 0.00566 0.00000 0.04478 0.04490 -1.57713 D31 2.18828 0.01135 0.00000 0.00867 0.00744 2.19572 D32 0.52138 0.01222 0.00000 0.03675 0.03525 0.55662 D33 0.13703 0.00781 0.00000 0.10931 0.11084 0.24788 D34 -1.95138 0.00349 0.00000 0.09562 0.09552 -1.85586 D35 2.25340 0.00456 0.00000 0.10303 0.10347 2.35688 D36 2.22029 0.00560 0.00000 0.09917 0.09978 2.32007 D37 0.13188 0.00128 0.00000 0.08549 0.08445 0.21633 D38 -1.94652 0.00235 0.00000 0.09290 0.09241 -1.85411 D39 -2.09658 0.00684 0.00000 0.12073 0.12209 -1.97448 D40 2.09820 0.00252 0.00000 0.10705 0.10677 2.20496 D41 0.01980 0.00359 0.00000 0.11446 0.11472 0.13451 D42 0.11741 0.00079 0.00000 0.07792 0.07810 0.19550 D43 0.80891 -0.00479 0.00000 0.03144 0.02976 0.83867 D44 2.79183 0.01998 0.00000 0.02736 0.02851 2.82033 D45 -1.75766 0.01806 0.00000 0.11967 0.11782 -1.63984 D46 -1.59911 0.00499 0.00000 0.01530 0.01499 -1.58412 D47 2.07756 0.01352 0.00000 0.06725 0.06661 2.14417 D48 -2.23204 0.00348 0.00000 0.06854 0.06889 -2.16316 D49 0.78721 0.00234 0.00000 0.04779 0.04736 0.83457 D50 -2.20156 -0.01152 0.00000 -0.05471 -0.05432 -2.25588 D51 2.33044 -0.00213 0.00000 0.02994 0.03100 2.36144 D52 -0.93349 -0.00327 0.00000 0.00919 0.00947 -0.92402 D53 1.49956 -0.00509 0.00000 -0.00507 -0.00551 1.49406 D54 -0.25162 0.00429 0.00000 0.07958 0.07981 -0.17181 D55 2.76764 0.00316 0.00000 0.05883 0.05828 2.82591 D56 0.28815 0.00359 0.00000 -0.02947 -0.02936 0.25879 D57 -1.93265 -0.00005 0.00000 0.03222 0.03161 -1.90104 D58 0.96839 -0.00070 0.00000 0.04634 0.04440 1.01280 D59 -0.73645 0.00641 0.00000 -0.04102 -0.03855 -0.77499 D60 -2.95724 0.00277 0.00000 0.02068 0.02242 -2.93482 D61 -0.05620 0.00212 0.00000 0.03479 0.03521 -0.02099 D62 2.29352 0.00468 0.00000 -0.06029 -0.05874 2.23477 D63 0.07272 0.00104 0.00000 0.00140 0.00223 0.07495 D64 2.97376 0.00039 0.00000 0.01552 0.01502 2.98878 D65 0.45696 0.01257 0.00000 0.03640 0.03424 0.49121 D66 2.16148 0.01671 0.00000 0.01600 0.01303 2.17451 D67 -1.60832 0.01153 0.00000 0.04986 0.04782 -1.56051 D68 -0.53453 -0.00040 0.00000 -0.07706 -0.07512 -0.60965 D69 1.16998 0.00374 0.00000 -0.09746 -0.09633 1.07365 D70 -2.59982 -0.00144 0.00000 -0.06360 -0.06155 -2.66137 D71 2.33937 0.00007 0.00000 -0.06173 -0.06126 2.27811 D72 -2.23930 0.00421 0.00000 -0.08213 -0.08247 -2.32177 D73 0.27408 -0.00097 0.00000 -0.04827 -0.04769 0.22640 D74 -0.06690 -0.00128 0.00000 -0.04480 -0.04513 -0.11203 D75 -1.74918 -0.00759 0.00000 -0.03504 -0.03426 -1.78344 D76 2.00307 -0.00125 0.00000 -0.06519 -0.06542 1.93765 Item Value Threshold Converged? Maximum Force 0.066094 0.000450 NO RMS Force 0.011048 0.000300 NO Maximum Displacement 0.200852 0.001800 NO RMS Displacement 0.046404 0.001200 NO Predicted change in Energy=-2.120882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858794 -0.981322 0.474097 2 1 0 -1.100185 -1.770079 0.539554 3 1 0 -2.769682 -1.154353 1.018982 4 6 0 -1.337349 0.355176 0.439625 5 1 0 -0.303725 0.374513 0.077438 6 1 0 -1.563053 1.099324 1.126693 7 6 0 -2.509897 -1.624623 -1.044642 8 1 0 -1.559178 -1.691504 -1.588405 9 1 0 -2.970050 -2.603030 -0.863199 10 6 0 -3.382757 -0.532727 -1.231637 11 1 0 -4.458429 -0.683723 -1.354982 12 6 0 -3.083270 0.797460 -1.132278 13 1 0 -4.079407 1.254336 -1.135523 14 6 0 -2.011976 1.583897 -0.839447 15 1 0 -1.104416 1.545737 -1.472146 16 1 0 -2.223930 2.569929 -0.412810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096316 0.000000 3 H 1.075433 1.842875 0.000000 4 C 1.435033 2.140781 2.160072 0.000000 5 H 2.100920 2.333918 3.050390 1.095414 0.000000 6 H 2.200553 2.965207 2.558635 1.037671 1.792260 7 C 1.773228 2.125587 2.132413 2.738160 3.181635 8 H 2.201827 2.178316 2.924435 2.889813 2.935919 9 H 2.377643 2.481515 2.383573 3.621332 4.106074 10 C 2.330929 3.142975 2.414036 2.786608 3.466583 11 H 3.192522 4.005901 2.951113 3.747142 4.520316 12 C 2.691439 3.649644 2.921614 2.390551 3.060746 13 H 3.538385 4.563851 3.486984 3.287623 4.062160 14 C 2.886037 3.739273 3.394980 1.897605 2.285041 15 H 3.277647 3.878348 4.033524 2.264191 2.100972 16 H 3.678493 4.583172 4.027176 2.533338 2.957597 6 7 8 9 10 6 H 0.000000 7 C 3.609861 0.000000 8 H 3.893648 1.097277 0.000000 9 H 4.432464 1.096331 1.829579 0.000000 10 C 3.396562 1.410351 2.189860 2.142949 0.000000 11 H 4.209652 2.185952 3.078273 2.478077 1.093199 12 C 2.739550 2.490566 2.953955 3.412998 1.367099 13 H 3.387283 3.280248 3.903157 4.022948 1.920457 14 C 2.074139 3.253403 3.390312 4.295210 2.552048 15 H 2.676489 3.494183 3.271094 4.589518 3.093331 16 H 2.229239 4.251500 4.470316 5.245860 3.411720 11 12 13 14 15 11 H 0.000000 12 C 2.033362 0.000000 13 H 1.986931 1.095918 0.000000 14 C 3.375353 1.360847 2.114366 0.000000 15 H 4.029097 2.142730 3.008123 1.106991 0.000000 16 H 4.057946 2.097081 2.386607 1.095081 1.850533 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 -0.801836 1.128848 -0.348198 2 1 0 -1.454669 1.835531 0.177461 3 1 0 -1.113888 0.841428 -1.336414 4 6 0 0.601385 1.313892 -0.111455 5 1 0 0.784558 1.833159 0.835510 6 1 0 1.308296 1.504651 -0.846744 7 6 0 -1.564814 -0.272719 0.424985 8 1 0 -1.482869 0.076478 1.461983 9 1 0 -2.602671 -0.362455 0.083308 10 6 0 -0.633424 -1.184192 -0.114291 11 1 0 -0.960316 -2.038868 -0.712416 12 6 0 0.729138 -1.073217 -0.122652 13 1 0 1.016596 -1.869928 -0.818107 14 6 0 1.684540 -0.193334 0.283450 15 1 0 1.786469 0.061316 1.355921 16 1 0 2.628558 -0.196983 -0.271544 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0925966 3.9756420 2.5352623 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 144.6416291346 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.007906 -0.004513 -0.030093 Ang= 3.60 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) = 0.126024081647 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 -0.015925109 -0.046434598 -0.045961193 2 1 0.012339870 -0.003945557 0.018212346 3 1 -0.012201644 -0.000124053 0.030718686 4 6 0.013807231 0.030004124 -0.058781377 5 1 0.014598703 -0.000646576 0.003873262 6 1 -0.007878033 0.019339751 0.054202775 7 6 0.043020361 0.025745736 0.051093255 8 1 0.000603421 -0.001326973 -0.016556637 9 1 -0.002141291 -0.005558226 0.001154439 10 6 -0.010439409 0.039499705 -0.030996764 11 1 -0.008318658 -0.014720825 -0.002069693 12 6 -0.096213465 -0.050690935 -0.033096883 13 1 -0.009720568 0.027564840 -0.001475951 14 6 0.078593926 -0.030109381 0.031956999 15 1 -0.002702172 0.006812442 -0.007225281 16 1 0.002576836 0.004590527 0.004952018 ------------------------------------------------------------------- Cartesian Forces: Max 0.096213465 RMS 0.030503356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054616126 RMS 0.009551788 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 --- -0.01800 -0.00789 -0.00423 0.00076 0.00596 Eigenvalues --- 0.00813 0.01234 0.01480 0.01501 0.01772 Eigenvalues --- 0.01966 0.02295 0.02389 0.02677 0.02759 Eigenvalues --- 0.02970 0.03418 0.03744 0.04134 0.04207 Eigenvalues --- 0.04520 0.04944 0.05502 0.05776 0.07541 Eigenvalues --- 0.08525 0.10254 0.10819 0.29594 0.31456 Eigenvalues --- 0.31741 0.34667 0.35529 0.36493 0.36700 Eigenvalues --- 0.37289 0.37926 0.38349 0.45742 0.52728 Eigenvalues --- 0.61361 0.687041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D45 D28 D75 1 0.43270 0.29492 -0.22592 0.22039 0.21002 D66 D31 D44 D40 D8 1 -0.19798 -0.17118 -0.14909 -0.14829 0.14650 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00125 -0.00125 0.02437 -0.00789 2 R2 -0.00278 -0.00278 -0.02557 -0.01800 3 R3 0.04524 0.04524 -0.00440 -0.00423 4 R4 -0.11785 -0.11785 -0.00474 0.00076 5 R5 0.08010 0.08010 0.00000 0.00596 6 R6 0.15491 0.15491 -0.00298 0.00813 7 R7 -0.00193 -0.00193 0.00272 0.01234 8 R8 -0.00842 -0.00842 -0.00020 0.01480 9 R9 -0.09198 -0.09198 -0.00243 0.01501 10 R10 0.07915 0.07915 -0.00058 0.01772 11 R11 0.25345 0.25345 0.00203 0.01966 12 R12 -0.00139 -0.00139 -0.00309 0.02295 13 R13 -0.00171 -0.00171 0.00069 0.02389 14 R14 0.02606 0.02606 0.00059 0.02677 15 R15 -0.00521 -0.00521 0.00452 0.02759 16 R16 -0.03259 -0.03259 0.00258 0.02970 17 R17 -0.00492 -0.00492 0.00420 0.03418 18 R18 0.02502 0.02502 0.00035 0.03744 19 R19 -0.00009 -0.00009 -0.00450 0.04134 20 R20 -0.00158 -0.00158 -0.00170 0.04207 21 A1 -0.01502 -0.01502 -0.00283 0.04520 22 A2 -0.02701 -0.02701 0.00098 0.04944 23 A3 0.05397 0.05397 0.00017 0.05502 24 A4 -0.02592 -0.02592 -0.00056 0.05776 25 A5 0.05804 0.05804 0.00759 0.07541 26 A6 -0.00357 -0.00357 0.01821 0.08525 27 A7 -0.04513 -0.04513 0.00573 0.10254 28 A8 -0.04640 -0.04640 0.01707 0.10819 29 A9 -0.03285 -0.03285 -0.00053 0.29594 30 A10 -0.01256 -0.01256 0.00219 0.31456 31 A11 0.00167 0.00167 0.00405 0.31741 32 A12 -0.01278 -0.01278 0.00806 0.34667 33 A13 0.05687 0.05687 0.00913 0.35529 34 A14 0.04343 0.04343 -0.00322 0.36493 35 A15 -0.03867 -0.03867 -0.01343 0.36700 36 A16 -0.09657 -0.09657 0.00608 0.37289 37 A17 0.05012 0.05012 0.00199 0.37926 38 A18 -0.00980 -0.00980 0.01193 0.38349 39 A19 0.06050 0.06050 0.00095 0.45742 40 A20 -0.01233 -0.01233 0.01508 0.52728 41 A21 -0.02823 -0.02823 0.02214 0.61361 42 A22 -0.01946 -0.01946 0.01459 0.68704 43 A23 -0.03843 -0.03843 0.000001000.00000 44 A24 -0.05091 -0.05091 0.000001000.00000 45 A25 0.08710 0.08710 0.000001000.00000 46 A26 -0.03438 -0.03438 0.000001000.00000 47 A27 -0.00373 -0.00373 0.000001000.00000 48 A28 -0.00484 -0.00484 0.000001000.00000 49 A29 0.00749 0.00749 0.000001000.00000 50 A30 0.00009 0.00009 0.000001000.00000 51 A31 0.11666 0.11666 0.000001000.00000 52 A32 -0.08880 -0.08880 0.000001000.00000 53 A33 0.00493 0.00493 0.000001000.00000 54 A34 0.00753 0.00753 0.000001000.00000 55 A35 -0.01562 -0.01562 0.000001000.00000 56 A36 0.05357 0.05357 0.000001000.00000 57 A37 0.04297 0.04297 0.000001000.00000 58 A38 0.00007 0.00007 0.000001000.00000 59 A39 -0.01882 -0.01882 0.000001000.00000 60 A40 -0.02560 -0.02560 0.000001000.00000 61 A41 -0.01144 -0.01144 0.000001000.00000 62 A42 -0.02818 -0.02818 0.000001000.00000 63 D1 0.08196 0.08196 0.000001000.00000 64 D2 -0.02590 -0.02590 0.000001000.00000 65 D3 -0.08303 -0.08303 0.000001000.00000 66 D4 0.02861 0.02861 0.000001000.00000 67 D5 0.10396 0.10396 0.000001000.00000 68 D6 0.20938 0.20938 0.000001000.00000 69 D7 0.15493 0.15493 0.000001000.00000 70 D8 -0.00191 -0.00191 0.000001000.00000 71 D9 0.10350 0.10350 0.000001000.00000 72 D10 0.04905 0.04905 0.000001000.00000 73 D11 0.05473 0.05473 0.000001000.00000 74 D12 0.16014 0.16014 0.000001000.00000 75 D13 0.10570 0.10570 0.000001000.00000 76 D14 0.00385 0.00385 0.000001000.00000 77 D15 0.01047 0.01047 0.000001000.00000 78 D16 0.01350 0.01350 0.000001000.00000 79 D17 0.00914 0.00914 0.000001000.00000 80 D18 0.01576 0.01576 0.000001000.00000 81 D19 0.01879 0.01879 0.000001000.00000 82 D20 0.00373 0.00373 0.000001000.00000 83 D21 0.01035 0.01035 0.000001000.00000 84 D22 0.01338 0.01338 0.000001000.00000 85 D23 0.04044 0.04044 0.000001000.00000 86 D24 -0.03963 -0.03963 0.000001000.00000 87 D25 -0.08817 -0.08817 0.000001000.00000 88 D26 -0.06873 -0.06873 0.000001000.00000 89 D27 0.09952 0.09952 0.000001000.00000 90 D28 0.00715 0.00715 0.000001000.00000 91 D29 0.07933 0.07933 0.000001000.00000 92 D30 -0.06756 -0.06756 0.000001000.00000 93 D31 0.04642 0.04642 0.000001000.00000 94 D32 -0.03629 -0.03629 0.000001000.00000 95 D33 -0.15724 -0.15724 0.000001000.00000 96 D34 -0.14868 -0.14868 0.000001000.00000 97 D35 -0.15815 -0.15815 0.000001000.00000 98 D36 -0.15708 -0.15708 0.000001000.00000 99 D37 -0.14853 -0.14853 0.000001000.00000 100 D38 -0.15799 -0.15799 0.000001000.00000 101 D39 -0.17036 -0.17036 0.000001000.00000 102 D40 -0.16181 -0.16181 0.000001000.00000 103 D41 -0.17127 -0.17127 0.000001000.00000 104 D42 -0.14330 -0.14330 0.000001000.00000 105 D43 -0.03781 -0.03781 0.000001000.00000 106 D44 0.03321 0.03321 0.000001000.00000 107 D45 -0.11055 -0.11055 0.000001000.00000 108 D46 -0.01726 -0.01726 0.000001000.00000 109 D47 0.09128 0.09128 0.000001000.00000 110 D48 -0.08159 -0.08159 0.000001000.00000 111 D49 -0.09127 -0.09127 0.000001000.00000 112 D50 -0.08980 -0.08980 0.000001000.00000 113 D51 -0.17382 -0.17382 0.000001000.00000 114 D52 -0.18350 -0.18350 0.000001000.00000 115 D53 0.02067 0.02067 0.000001000.00000 116 D54 -0.06335 -0.06335 0.000001000.00000 117 D55 -0.07303 -0.07303 0.000001000.00000 118 D56 0.05747 0.05747 0.000001000.00000 119 D57 -0.07796 -0.07796 0.000001000.00000 120 D58 -0.09887 -0.09887 0.000001000.00000 121 D59 0.15002 0.15002 0.000001000.00000 122 D60 0.01459 0.01459 0.000001000.00000 123 D61 -0.00632 -0.00632 0.000001000.00000 124 D62 0.14048 0.14048 0.000001000.00000 125 D63 0.00505 0.00505 0.000001000.00000 126 D64 -0.01586 -0.01586 0.000001000.00000 127 D65 -0.02138 -0.02138 0.000001000.00000 128 D66 0.05802 0.05802 0.000001000.00000 129 D67 -0.04525 -0.04525 0.000001000.00000 130 D68 0.14521 0.14521 0.000001000.00000 131 D69 0.22461 0.22461 0.000001000.00000 132 D70 0.12135 0.12135 0.000001000.00000 133 D71 0.12427 0.12427 0.000001000.00000 134 D72 0.20366 0.20366 0.000001000.00000 135 D73 0.10040 0.10040 0.000001000.00000 136 D74 0.07874 0.07874 0.000001000.00000 137 D75 -0.00656 -0.00656 0.000001000.00000 138 D76 0.09872 0.09872 0.000001000.00000 RFO step: Lambda0=2.074459398D-02 Lambda=-4.02701201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.04887403 RMS(Int)= 0.00228347 Iteration 2 RMS(Cart)= 0.00175987 RMS(Int)= 0.00128038 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00128037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07174 0.00752 0.00000 0.01351 0.01342 2.08516 R2 2.03227 0.01729 0.00000 0.01821 0.01885 2.05112 R3 2.71182 0.01423 0.00000 0.01511 0.01512 2.72694 R4 3.35091 -0.02087 0.00000 -0.16983 -0.16947 3.18145 R5 4.11642 0.00101 0.00000 -0.04199 -0.04117 4.07525 R6 4.56187 0.01607 0.00000 -0.04619 -0.04578 4.51608 R7 2.07003 0.01143 0.00000 0.00682 0.00655 2.07658 R8 1.96091 0.02408 0.00000 0.02520 0.02992 1.99084 R9 3.58595 -0.01812 0.00000 -0.04127 -0.04376 3.54219 R10 3.97026 -0.00742 0.00000 -0.07793 -0.07620 3.89406 R11 5.17700 0.03454 0.00000 -0.11969 -0.12343 5.05357 R12 2.07355 0.00756 0.00000 0.01036 0.00967 2.08323 R13 2.07177 0.00605 0.00000 0.00839 0.00839 2.08016 R14 2.66518 0.02492 0.00000 0.02537 0.02559 2.69077 R15 2.06585 0.01045 0.00000 0.00397 0.00397 2.06981 R16 2.58344 -0.00851 0.00000 -0.00722 -0.00724 2.57620 R17 2.07098 0.02033 0.00000 0.00753 0.00753 2.07852 R18 2.57163 0.05462 0.00000 0.02634 0.02890 2.60053 R19 2.09191 0.00388 0.00000 0.00117 0.00062 2.09253 R20 2.06940 0.00556 0.00000 0.00423 0.00423 2.07363 A1 2.02648 0.00023 0.00000 -0.00244 -0.00317 2.02332 A2 2.00431 -0.00714 0.00000 -0.02299 -0.02272 1.98158 A3 1.61502 0.00802 0.00000 0.03160 0.03163 1.64665 A4 2.05985 0.00418 0.00000 0.00044 0.00062 2.06046 A5 1.63542 0.00058 0.00000 0.01584 0.01605 1.65147 A6 2.03837 -0.00384 0.00000 -0.00651 -0.00747 2.03090 A7 1.33863 -0.00789 0.00000 -0.04114 -0.04093 1.29770 A8 1.26747 0.00076 0.00000 -0.00862 -0.00855 1.25892 A9 1.94685 -0.00551 0.00000 0.00060 0.00113 1.94798 A10 2.18090 0.00091 0.00000 -0.00933 -0.00984 2.17106 A11 2.08295 0.00597 0.00000 -0.00252 -0.00595 2.07700 A12 1.99490 0.00222 0.00000 0.02483 0.02509 2.01999 A13 1.67213 0.00289 0.00000 -0.01579 -0.01594 1.65619 A14 1.47527 -0.00398 0.00000 -0.00391 -0.00124 1.47403 A15 1.46470 -0.00478 0.00000 0.00344 0.00101 1.46570 A16 1.04223 0.00084 0.00000 0.05335 0.05309 1.09533 A17 1.69956 0.00046 0.00000 0.01586 0.01586 1.71542 A18 1.91360 -0.00225 0.00000 0.00045 0.00078 1.91438 A19 1.63077 0.00939 0.00000 0.03105 0.03101 1.66178 A20 1.97282 0.00087 0.00000 0.00143 0.00096 1.97377 A21 2.11498 0.00102 0.00000 -0.01653 -0.01687 2.09811 A22 2.04104 -0.00631 0.00000 -0.01340 -0.01387 2.02717 A23 1.26680 -0.00116 0.00000 -0.02424 -0.02417 1.24263 A24 1.06997 -0.00886 0.00000 -0.02843 -0.02768 1.04229 A25 1.89601 -0.00383 0.00000 -0.04964 -0.04900 1.84701 A26 1.69830 0.00674 0.00000 0.03985 0.03913 1.73743 A27 2.11414 -0.00368 0.00000 0.00767 0.00683 2.12097 A28 2.22444 -0.00618 0.00000 -0.03810 -0.03813 2.18631 A29 1.93708 0.00961 0.00000 0.02789 0.02840 1.96548 A30 1.86367 0.00112 0.00000 -0.01620 -0.01503 1.84864 A31 2.04980 -0.00530 0.00000 -0.06707 -0.06651 1.98329 A32 0.82582 -0.01204 0.00000 0.03156 0.03394 0.85976 A33 1.77858 0.01933 0.00000 0.04332 0.04377 1.82236 A34 2.41945 -0.01810 0.00000 -0.06037 -0.06216 2.35730 A35 2.06606 -0.00166 0.00000 0.01844 0.01961 2.08568 A36 1.62153 0.00579 0.00000 0.00335 0.00255 1.62409 A37 1.64232 0.00140 0.00000 -0.01357 -0.01391 1.62841 A38 1.97060 -0.00058 0.00000 -0.01191 -0.01177 1.95883 A39 2.09728 0.00344 0.00000 0.01487 0.01666 2.11394 A40 2.03960 -0.00533 0.00000 -0.00421 -0.00488 2.03472 A41 1.99588 -0.00145 0.00000 0.00310 0.00239 1.99827 A42 1.48079 0.00020 0.00000 0.00436 0.00225 1.48304 D1 2.07679 0.00699 0.00000 0.05091 0.05136 2.12815 D2 -1.70270 0.00459 0.00000 0.01493 0.01662 -1.68608 D3 -2.26477 -0.01177 0.00000 -0.05347 -0.05312 -2.31788 D4 1.53564 -0.00497 0.00000 -0.00748 -0.00792 1.52772 D5 0.40812 0.00016 0.00000 -0.02342 -0.02276 0.38536 D6 -2.11684 0.00378 0.00000 -0.06025 -0.06072 -2.17756 D7 2.33303 0.00359 0.00000 -0.04521 -0.04636 2.28666 D8 2.89902 -0.00391 0.00000 -0.06146 -0.06001 2.83901 D9 0.37405 -0.00030 0.00000 -0.09828 -0.09797 0.27608 D10 -1.45926 -0.00049 0.00000 -0.08325 -0.08361 -1.54288 D11 -1.45511 -0.00296 0.00000 -0.04465 -0.04353 -1.49863 D12 2.30311 0.00065 0.00000 -0.08148 -0.08149 2.22162 D13 0.46980 0.00047 0.00000 -0.06644 -0.06713 0.40267 D14 -0.89533 -0.00021 0.00000 -0.02212 -0.02188 -0.91721 D15 1.15925 0.00023 0.00000 -0.01291 -0.01296 1.14629 D16 -3.02561 -0.00311 0.00000 -0.01359 -0.01384 -3.03945 D17 -2.92651 -0.00125 0.00000 -0.02394 -0.02386 -2.95037 D18 -0.87194 -0.00081 0.00000 -0.01473 -0.01494 -0.88688 D19 1.22639 -0.00414 0.00000 -0.01540 -0.01581 1.21057 D20 1.19143 -0.00501 0.00000 -0.03207 -0.03190 1.15952 D21 -3.03718 -0.00457 0.00000 -0.02287 -0.02299 -3.06017 D22 -0.93886 -0.00791 0.00000 -0.02354 -0.02386 -0.96272 D23 -0.74483 0.00414 0.00000 0.00819 0.00942 -0.73541 D24 0.96617 -0.01046 0.00000 -0.04445 -0.04519 0.92098 D25 2.98969 -0.01393 0.00000 -0.01668 -0.01566 2.97403 D26 -1.28453 -0.00162 0.00000 0.01628 0.01625 -1.26828 D27 2.06330 0.00528 0.00000 -0.06434 -0.06806 1.99524 D28 -1.62518 0.00196 0.00000 -0.04351 -0.04593 -1.67111 D29 -0.11369 -0.00096 0.00000 -0.05299 -0.05305 -0.16674 D30 -1.57713 0.00564 0.00000 0.04695 0.04656 -1.53057 D31 2.19572 0.01169 0.00000 0.01699 0.01508 2.21080 D32 0.55662 0.01043 0.00000 0.03771 0.03502 0.59165 D33 0.24788 0.00739 0.00000 0.12275 0.12404 0.37192 D34 -1.85586 0.00313 0.00000 0.10876 0.10837 -1.74749 D35 2.35688 0.00422 0.00000 0.11603 0.11625 2.47313 D36 2.32007 0.00519 0.00000 0.11141 0.11206 2.43214 D37 0.21633 0.00093 0.00000 0.09742 0.09640 0.31273 D38 -1.85411 0.00202 0.00000 0.10470 0.10428 -1.74984 D39 -1.97448 0.00699 0.00000 0.13709 0.13824 -1.83624 D40 2.20496 0.00273 0.00000 0.12310 0.12258 2.32754 D41 0.13451 0.00382 0.00000 0.13038 0.13046 0.26497 D42 0.19550 0.00023 0.00000 0.08975 0.08933 0.28484 D43 0.83867 -0.00333 0.00000 0.03955 0.03771 0.87638 D44 2.82033 0.01878 0.00000 0.04543 0.04640 2.86673 D45 -1.63984 0.01722 0.00000 0.13544 0.13313 -1.50671 D46 -1.58412 0.00362 0.00000 0.00895 0.00859 -1.57553 D47 2.14417 0.01330 0.00000 0.06162 0.06101 2.20518 D48 -2.16316 0.00344 0.00000 0.06722 0.06727 -2.09589 D49 0.83457 0.00184 0.00000 0.04553 0.04484 0.87941 D50 -2.25588 -0.01113 0.00000 -0.05056 -0.05010 -2.30598 D51 2.36144 -0.00318 0.00000 0.03191 0.03264 2.39408 D52 -0.92402 -0.00477 0.00000 0.01022 0.01022 -0.91380 D53 1.49406 -0.00348 0.00000 -0.00054 -0.00078 1.49327 D54 -0.17181 0.00447 0.00000 0.08193 0.08196 -0.08985 D55 2.82591 0.00287 0.00000 0.06024 0.05953 2.88545 D56 0.25879 0.00324 0.00000 -0.03416 -0.03423 0.22456 D57 -1.90104 -0.00095 0.00000 0.02781 0.02688 -1.87415 D58 1.01280 -0.00177 0.00000 0.04411 0.04165 1.05445 D59 -0.77499 0.00734 0.00000 -0.04147 -0.03917 -0.81417 D60 -2.93482 0.00314 0.00000 0.02050 0.02194 -2.91288 D61 -0.02099 0.00232 0.00000 0.03680 0.03671 0.01572 D62 2.23477 0.00509 0.00000 -0.06212 -0.06080 2.17397 D63 0.07495 0.00089 0.00000 -0.00015 0.00031 0.07526 D64 2.98878 0.00008 0.00000 0.01614 0.01508 3.00386 D65 0.49121 0.01033 0.00000 0.03480 0.03167 0.52288 D66 2.17451 0.01579 0.00000 0.02273 0.01888 2.19340 D67 -1.56051 0.00926 0.00000 0.04804 0.04540 -1.51511 D68 -0.60965 -0.00035 0.00000 -0.08161 -0.07993 -0.68958 D69 1.07365 0.00511 0.00000 -0.09368 -0.09272 0.98094 D70 -2.66137 -0.00142 0.00000 -0.06837 -0.06620 -2.72757 D71 2.27811 0.00003 0.00000 -0.06359 -0.06355 2.21456 D72 -2.32177 0.00548 0.00000 -0.07565 -0.07634 -2.39811 D73 0.22640 -0.00104 0.00000 -0.05035 -0.04982 0.17657 D74 -0.11203 -0.00127 0.00000 -0.05258 -0.05282 -0.16484 D75 -1.78344 -0.00930 0.00000 -0.05040 -0.04949 -1.83294 D76 1.93765 -0.00163 0.00000 -0.07263 -0.07304 1.86461 Item Value Threshold Converged? Maximum Force 0.054616 0.000450 NO RMS Force 0.009552 0.000300 NO Maximum Displacement 0.233707 0.001800 NO RMS Displacement 0.049254 0.001200 NO Predicted change in Energy=-2.038887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875361 -1.000446 0.440914 2 1 0 -1.082643 -1.764535 0.513709 3 1 0 -2.785355 -1.206365 0.995544 4 6 0 -1.373263 0.352420 0.438779 5 1 0 -0.321634 0.393324 0.122643 6 1 0 -1.677159 1.101017 1.114887 7 6 0 -2.474900 -1.577640 -1.022556 8 1 0 -1.529048 -1.588022 -1.588713 9 1 0 -2.902509 -2.581607 -0.877988 10 6 0 -3.408567 -0.518463 -1.206633 11 1 0 -4.483955 -0.710436 -1.286421 12 6 0 -3.118442 0.810685 -1.118928 13 1 0 -4.101015 1.303197 -1.076853 14 6 0 -1.981089 1.545361 -0.873086 15 1 0 -1.074252 1.422065 -1.496469 16 1 0 -2.126908 2.558455 -0.477510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103419 0.000000 3 H 1.085406 1.855519 0.000000 4 C 1.443037 2.138124 2.175731 0.000000 5 H 2.111388 2.321297 3.064455 1.098881 0.000000 6 H 2.215778 2.987684 2.562490 1.053505 1.822862 7 C 1.683551 2.081686 2.075320 2.659744 3.135719 8 H 2.141159 2.156528 2.898681 2.810749 2.883109 9 H 2.301001 2.432353 2.327045 3.561037 4.063545 10 C 2.301616 3.149951 2.389808 2.758310 3.482454 11 H 3.142062 3.990052 2.887654 3.712463 4.530857 12 C 2.694170 3.666298 2.941161 2.383717 3.088337 13 H 3.544562 4.588184 3.510511 3.262169 4.068216 14 C 2.866864 3.699435 3.422078 1.874446 2.252212 15 H 3.203714 3.767665 4.005826 2.231307 2.060647 16 H 3.684095 4.556451 4.096011 2.504826 2.882185 6 7 8 9 10 6 H 0.000000 7 C 3.518559 0.000000 8 H 3.816061 1.102396 0.000000 9 H 4.362884 1.100772 1.838134 0.000000 10 C 3.318123 1.423895 2.196026 2.149574 0.000000 11 H 4.114091 2.204081 3.097258 2.483761 1.095299 12 C 2.674233 2.475386 2.915590 3.407687 1.363268 13 H 3.274092 3.308538 3.903352 4.070340 1.953144 14 C 2.059576 3.165332 3.245697 4.228582 2.531465 15 H 2.699212 3.344344 3.045647 4.444595 3.049373 16 H 2.205023 4.186342 4.334221 5.213653 3.411992 11 12 13 14 15 11 H 0.000000 12 C 2.050972 0.000000 13 H 2.060407 1.099903 0.000000 14 C 3.394672 1.376139 2.143420 0.000000 15 H 4.027126 2.166802 3.058022 1.107321 0.000000 16 H 4.110432 2.109326 2.414950 1.097316 1.854115 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 -0.875575 1.057155 -0.343372 2 1 0 -1.525381 1.773362 0.187977 3 1 0 -1.216196 0.745816 -1.325794 4 6 0 0.533002 1.313669 -0.163187 5 1 0 0.724366 1.901470 0.745334 6 1 0 1.217982 1.453548 -0.951291 7 6 0 -1.497229 -0.291640 0.449497 8 1 0 -1.365661 0.058919 1.486355 9 1 0 -2.553196 -0.431104 0.171679 10 6 0 -0.572039 -1.213213 -0.118131 11 1 0 -0.907602 -2.061574 -0.724233 12 6 0 0.782069 -1.056880 -0.139349 13 1 0 1.134421 -1.817940 -0.850983 14 6 0 1.659943 -0.103167 0.322742 15 1 0 1.675599 0.191022 1.390153 16 1 0 2.634642 -0.049059 -0.178394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1456223 4.0562836 2.6070553 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 145.1986828555 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.009158 -0.003780 -0.022532 Ang= 2.82 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) = 0.106578305703 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0049 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 -0.012960069 -0.046724263 -0.042057258 2 1 0.010491746 -0.002269641 0.020843991 3 1 -0.006233507 0.001346780 0.031419933 4 6 0.013190597 0.041057127 -0.053310003 5 1 0.012499239 -0.001004037 0.008957679 6 1 -0.005450583 0.009043176 0.046877219 7 6 0.037000135 0.025986936 0.046326519 8 1 -0.002121701 -0.002179051 -0.018902595 9 1 -0.001397885 -0.004896069 -0.001327804 10 6 -0.013944037 0.034704535 -0.031855536 11 1 -0.004724183 -0.012919958 -0.002282334 12 6 -0.085639300 -0.037971664 -0.028804082 13 1 -0.004258458 0.023363054 -0.002239690 14 6 0.065840914 -0.038499264 0.034088976 15 1 -0.005266553 0.007685990 -0.010998431 16 1 0.002973646 0.003276349 0.003263417 ------------------------------------------------------------------- Cartesian Forces: Max 0.085639300 RMS 0.027962125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043931948 RMS 0.008151392 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 --- -0.01457 -0.01230 0.00018 0.00246 0.00595 Eigenvalues --- 0.00872 0.01232 0.01478 0.01525 0.01800 Eigenvalues --- 0.01982 0.02286 0.02393 0.02670 0.02759 Eigenvalues --- 0.03060 0.03428 0.03731 0.04125 0.04233 Eigenvalues --- 0.04532 0.04932 0.05492 0.05776 0.07531 Eigenvalues --- 0.08485 0.10219 0.10797 0.29489 0.31449 Eigenvalues --- 0.31710 0.34634 0.35476 0.36475 0.36693 Eigenvalues --- 0.37290 0.37923 0.38299 0.45655 0.52648 Eigenvalues --- 0.61107 0.686331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D28 D75 D66 D45 1 0.50631 0.25701 0.25285 -0.23104 -0.22956 D31 D44 D69 D34 D40 1 -0.19191 -0.16140 -0.14622 -0.14175 -0.14062 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00068 0.00068 0.02699 -0.01230 2 R2 -0.00318 -0.00318 -0.02183 -0.01457 3 R3 0.04633 0.04633 -0.00124 0.00018 4 R4 -0.14559 -0.14559 -0.00956 0.00246 5 R5 0.08018 0.08018 -0.00025 0.00595 6 R6 0.15696 0.15696 -0.00411 0.00872 7 R7 -0.00032 -0.00032 0.00297 0.01232 8 R8 -0.01626 -0.01626 -0.00028 0.01478 9 R9 -0.09496 -0.09496 -0.00282 0.01525 10 R10 0.06934 0.06934 -0.00093 0.01800 11 R11 0.26254 0.26254 0.00163 0.01982 12 R12 -0.00038 -0.00038 -0.00287 0.02286 13 R13 -0.00087 -0.00087 0.00086 0.02393 14 R14 0.03075 0.03075 0.00033 0.02670 15 R15 -0.00501 -0.00501 0.00380 0.02759 16 R16 -0.03271 -0.03271 0.00274 0.03060 17 R17 -0.00428 -0.00428 0.00386 0.03428 18 R18 0.02394 0.02394 0.00108 0.03731 19 R19 0.00153 0.00153 -0.00440 0.04125 20 R20 -0.00119 -0.00119 -0.00191 0.04233 21 A1 -0.02078 -0.02078 -0.00358 0.04532 22 A2 -0.03171 -0.03171 0.00085 0.04932 23 A3 0.06045 0.06045 -0.00012 0.05492 24 A4 -0.02803 -0.02803 -0.00067 0.05776 25 A5 0.06207 0.06207 0.00642 0.07531 26 A6 -0.00158 -0.00158 0.01664 0.08485 27 A7 -0.05079 -0.05079 0.00534 0.10219 28 A8 -0.04906 -0.04906 0.01444 0.10797 29 A9 -0.03607 -0.03607 -0.00028 0.29489 30 A10 -0.01055 -0.01055 0.00189 0.31449 31 A11 0.00880 0.00880 0.00340 0.31710 32 A12 -0.01146 -0.01146 0.00573 0.34634 33 A13 0.05954 0.05954 0.00621 0.35476 34 A14 0.03816 0.03816 -0.00226 0.36475 35 A15 -0.03392 -0.03392 -0.00982 0.36693 36 A16 -0.09502 -0.09502 0.00466 0.37290 37 A17 0.05712 0.05712 0.00141 0.37923 38 A18 -0.01217 -0.01217 0.00758 0.38299 39 A19 0.06833 0.06833 0.00212 0.45655 40 A20 -0.01411 -0.01411 0.01239 0.52648 41 A21 -0.03671 -0.03671 0.01785 0.61107 42 A22 -0.02216 -0.02216 0.01088 0.68633 43 A23 -0.04447 -0.04447 0.000001000.00000 44 A24 -0.05713 -0.05713 0.000001000.00000 45 A25 0.08319 0.08319 0.000001000.00000 46 A26 -0.03217 -0.03217 0.000001000.00000 47 A27 -0.00043 -0.00043 0.000001000.00000 48 A28 -0.00684 -0.00684 0.000001000.00000 49 A29 0.00550 0.00550 0.000001000.00000 50 A30 -0.00251 -0.00251 0.000001000.00000 51 A31 0.11459 0.11459 0.000001000.00000 52 A32 -0.09456 -0.09456 0.000001000.00000 53 A33 -0.00049 -0.00049 0.000001000.00000 54 A34 0.01187 0.01187 0.000001000.00000 55 A35 -0.01486 -0.01486 0.000001000.00000 56 A36 0.05714 0.05714 0.000001000.00000 57 A37 0.04404 0.04404 0.000001000.00000 58 A38 -0.00038 -0.00038 0.000001000.00000 59 A39 -0.02221 -0.02221 0.000001000.00000 60 A40 -0.02436 -0.02436 0.000001000.00000 61 A41 -0.00965 -0.00965 0.000001000.00000 62 A42 -0.02188 -0.02188 0.000001000.00000 63 D1 0.08966 0.08966 0.000001000.00000 64 D2 -0.02779 -0.02779 0.000001000.00000 65 D3 -0.09108 -0.09108 0.000001000.00000 66 D4 0.03317 0.03317 0.000001000.00000 67 D5 0.10195 0.10195 0.000001000.00000 68 D6 0.21227 0.21227 0.000001000.00000 69 D7 0.15840 0.15840 0.000001000.00000 70 D8 -0.01526 -0.01526 0.000001000.00000 71 D9 0.09506 0.09506 0.000001000.00000 72 D10 0.04119 0.04119 0.000001000.00000 73 D11 0.04680 0.04680 0.000001000.00000 74 D12 0.15712 0.15712 0.000001000.00000 75 D13 0.10325 0.10325 0.000001000.00000 76 D14 0.00235 0.00235 0.000001000.00000 77 D15 0.00985 0.00985 0.000001000.00000 78 D16 0.01339 0.01339 0.000001000.00000 79 D17 0.00784 0.00784 0.000001000.00000 80 D18 0.01534 0.01534 0.000001000.00000 81 D19 0.01888 0.01888 0.000001000.00000 82 D20 0.00136 0.00136 0.000001000.00000 83 D21 0.00886 0.00886 0.000001000.00000 84 D22 0.01240 0.01240 0.000001000.00000 85 D23 0.04594 0.04594 0.000001000.00000 86 D24 -0.04670 -0.04670 0.000001000.00000 87 D25 -0.09049 -0.09049 0.000001000.00000 88 D26 -0.06980 -0.06980 0.000001000.00000 89 D27 0.10581 0.10581 0.000001000.00000 90 D28 0.00706 0.00706 0.000001000.00000 91 D29 0.07728 0.07728 0.000001000.00000 92 D30 -0.06496 -0.06496 0.000001000.00000 93 D31 0.05651 0.05651 0.000001000.00000 94 D32 -0.02882 -0.02882 0.000001000.00000 95 D33 -0.15558 -0.15558 0.000001000.00000 96 D34 -0.14326 -0.14326 0.000001000.00000 97 D35 -0.15416 -0.15416 0.000001000.00000 98 D36 -0.15561 -0.15561 0.000001000.00000 99 D37 -0.14329 -0.14329 0.000001000.00000 100 D38 -0.15419 -0.15419 0.000001000.00000 101 D39 -0.16926 -0.16926 0.000001000.00000 102 D40 -0.15694 -0.15694 0.000001000.00000 103 D41 -0.16784 -0.16784 0.000001000.00000 104 D42 -0.14344 -0.14344 0.000001000.00000 105 D43 -0.03153 -0.03153 0.000001000.00000 106 D44 0.02451 0.02451 0.000001000.00000 107 D45 -0.09738 -0.09738 0.000001000.00000 108 D46 -0.01688 -0.01688 0.000001000.00000 109 D47 0.10194 0.10194 0.000001000.00000 110 D48 -0.07387 -0.07387 0.000001000.00000 111 D49 -0.08738 -0.08738 0.000001000.00000 112 D50 -0.10079 -0.10079 0.000001000.00000 113 D51 -0.17514 -0.17514 0.000001000.00000 114 D52 -0.18865 -0.18865 0.000001000.00000 115 D53 0.01895 0.01895 0.000001000.00000 116 D54 -0.05540 -0.05540 0.000001000.00000 117 D55 -0.06891 -0.06891 0.000001000.00000 118 D56 0.05591 0.05591 0.000001000.00000 119 D57 -0.07317 -0.07317 0.000001000.00000 120 D58 -0.09609 -0.09609 0.000001000.00000 121 D59 0.14871 0.14871 0.000001000.00000 122 D60 0.01962 0.01962 0.000001000.00000 123 D61 -0.00329 -0.00329 0.000001000.00000 124 D62 0.13586 0.13586 0.000001000.00000 125 D63 0.00678 0.00678 0.000001000.00000 126 D64 -0.01614 -0.01614 0.000001000.00000 127 D65 -0.01209 -0.01209 0.000001000.00000 128 D66 0.07204 0.07204 0.000001000.00000 129 D67 -0.03760 -0.03760 0.000001000.00000 130 D68 0.13979 0.13979 0.000001000.00000 131 D69 0.22392 0.22392 0.000001000.00000 132 D70 0.11428 0.11428 0.000001000.00000 133 D71 0.11614 0.11614 0.000001000.00000 134 D72 0.20027 0.20027 0.000001000.00000 135 D73 0.09063 0.09063 0.000001000.00000 136 D74 0.07724 0.07724 0.000001000.00000 137 D75 -0.01421 -0.01421 0.000001000.00000 138 D76 0.09764 0.09764 0.000001000.00000 RFO step: Lambda0=2.152756821D-02 Lambda=-3.44747589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05760903 RMS(Int)= 0.00354883 Iteration 2 RMS(Cart)= 0.00270047 RMS(Int)= 0.00194587 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00194586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08516 0.00517 0.00000 0.00821 0.00828 2.09344 R2 2.05112 0.01309 0.00000 0.01788 0.01935 2.07047 R3 2.72694 0.01426 0.00000 0.01796 0.01834 2.74529 R4 3.18145 -0.01526 0.00000 -0.04247 -0.04218 3.13927 R5 4.07525 0.00524 0.00000 -0.02187 -0.02211 4.05314 R6 4.51608 0.01797 0.00000 -0.04981 -0.04878 4.46730 R7 2.07658 0.00778 0.00000 0.00940 0.00878 2.08537 R8 1.99084 0.01672 0.00000 0.03166 0.03829 2.02912 R9 3.54219 -0.01754 0.00000 -0.15740 -0.16122 3.38097 R10 3.89406 -0.00491 0.00000 -0.09068 -0.08671 3.80735 R11 5.05357 0.02985 0.00000 -0.11343 -0.11916 4.93441 R12 2.08323 0.00517 0.00000 0.00645 0.00618 2.08941 R13 2.08016 0.00483 0.00000 0.00664 0.00664 2.08680 R14 2.69077 0.02132 0.00000 0.01743 0.01689 2.70766 R15 2.06981 0.00707 0.00000 0.00410 0.00410 2.07392 R16 2.57620 -0.00842 0.00000 -0.00684 -0.00705 2.56915 R17 2.07852 0.01418 0.00000 0.00349 0.00349 2.08200 R18 2.60053 0.04393 0.00000 0.03481 0.03890 2.63943 R19 2.09253 0.00235 0.00000 0.00493 0.00348 2.09602 R20 2.07363 0.00381 0.00000 0.00621 0.00621 2.07984 A1 2.02332 0.00016 0.00000 0.00748 0.00735 2.03067 A2 1.98158 -0.00574 0.00000 -0.00859 -0.00845 1.97314 A3 1.64665 0.00770 0.00000 0.00698 0.00713 1.65378 A4 2.06046 0.00239 0.00000 0.00708 0.00786 2.06832 A5 1.65147 0.00172 0.00000 -0.00098 -0.00056 1.65091 A6 2.03090 -0.00415 0.00000 -0.01294 -0.01484 2.01607 A7 1.29770 -0.00695 0.00000 -0.01486 -0.01508 1.28262 A8 1.25892 0.00079 0.00000 0.01100 0.01036 1.26928 A9 1.94798 -0.00436 0.00000 -0.00547 -0.00395 1.94404 A10 2.17106 -0.00076 0.00000 -0.02776 -0.02799 2.14307 A11 2.07700 0.00263 0.00000 -0.01379 -0.01794 2.05907 A12 2.01999 0.00235 0.00000 0.02438 0.02392 2.04391 A13 1.65619 0.00347 0.00000 0.00111 0.00027 1.65646 A14 1.47403 -0.00014 0.00000 0.03535 0.03821 1.51225 A15 1.46570 -0.00487 0.00000 -0.02275 -0.02631 1.43939 A16 1.09533 0.00073 0.00000 0.03572 0.03572 1.13105 A17 1.71542 0.00101 0.00000 -0.00897 -0.00952 1.70589 A18 1.91438 -0.00163 0.00000 0.00805 0.00874 1.92312 A19 1.66178 0.00871 0.00000 0.00104 0.00112 1.66290 A20 1.97377 -0.00004 0.00000 0.00364 0.00356 1.97734 A21 2.09811 0.00092 0.00000 0.00232 0.00241 2.10052 A22 2.02717 -0.00590 0.00000 -0.00586 -0.00596 2.02121 A23 1.24263 -0.00122 0.00000 -0.00088 -0.00047 1.24216 A24 1.04229 -0.00717 0.00000 0.00409 0.00442 1.04672 A25 1.84701 -0.00254 0.00000 -0.05082 -0.04956 1.79745 A26 1.73743 0.00419 0.00000 0.01444 0.01367 1.75110 A27 2.12097 -0.00352 0.00000 0.00245 0.00256 2.12353 A28 2.18631 -0.00530 0.00000 -0.03548 -0.03568 2.15063 A29 1.96548 0.00850 0.00000 0.03066 0.03046 1.99594 A30 1.84864 0.00150 0.00000 0.00597 0.00765 1.85630 A31 1.98329 -0.00361 0.00000 -0.08464 -0.08345 1.89983 A32 0.85976 -0.01021 0.00000 0.01788 0.02158 0.88134 A33 1.82236 0.01700 0.00000 0.05949 0.06105 1.88341 A34 2.35730 -0.01518 0.00000 -0.08196 -0.08409 2.27321 A35 2.08568 -0.00216 0.00000 0.02304 0.02334 2.10902 A36 1.62409 0.00726 0.00000 0.03497 0.03329 1.65738 A37 1.62841 0.00197 0.00000 0.00872 0.00874 1.63715 A38 1.95883 -0.00147 0.00000 -0.02239 -0.02296 1.93587 A39 2.11394 0.00289 0.00000 0.00012 0.00184 2.11578 A40 2.03472 -0.00537 0.00000 -0.00834 -0.00845 2.02628 A41 1.99827 -0.00142 0.00000 -0.00357 -0.00406 1.99421 A42 1.48304 -0.00089 0.00000 -0.02798 -0.03176 1.45128 D1 2.12815 0.00716 0.00000 0.01614 0.01688 2.14503 D2 -1.68608 0.00386 0.00000 0.02670 0.02884 -1.65724 D3 -2.31788 -0.01040 0.00000 -0.01101 -0.01105 -2.32893 D4 1.52772 -0.00368 0.00000 -0.01588 -0.01724 1.51048 D5 0.38536 -0.00004 0.00000 -0.06958 -0.06801 0.31735 D6 -2.17756 0.00436 0.00000 -0.06257 -0.06284 -2.24040 D7 2.28666 0.00290 0.00000 -0.08050 -0.08117 2.20550 D8 2.83901 -0.00442 0.00000 -0.05880 -0.05617 2.78284 D9 0.27608 -0.00002 0.00000 -0.05179 -0.05100 0.22509 D10 -1.54288 -0.00148 0.00000 -0.06971 -0.06933 -1.61220 D11 -1.49863 -0.00350 0.00000 -0.06480 -0.06255 -1.56119 D12 2.22162 0.00090 0.00000 -0.05779 -0.05737 2.16425 D13 0.40267 -0.00056 0.00000 -0.07572 -0.07571 0.32696 D14 -0.91721 0.00006 0.00000 -0.01798 -0.01787 -0.93508 D15 1.14629 -0.00008 0.00000 -0.01536 -0.01542 1.13086 D16 -3.03945 -0.00306 0.00000 -0.01884 -0.01875 -3.05820 D17 -2.95037 -0.00131 0.00000 -0.02632 -0.02617 -2.97654 D18 -0.88688 -0.00145 0.00000 -0.02370 -0.02372 -0.91060 D19 1.21057 -0.00443 0.00000 -0.02718 -0.02704 1.18353 D20 1.15952 -0.00349 0.00000 -0.02849 -0.02876 1.13076 D21 -3.06017 -0.00363 0.00000 -0.02587 -0.02631 -3.08648 D22 -0.96272 -0.00661 0.00000 -0.02935 -0.02964 -0.99236 D23 -0.73541 0.00407 0.00000 -0.00997 -0.00988 -0.74528 D24 0.92098 -0.00980 0.00000 -0.02435 -0.02438 0.89660 D25 2.97403 -0.01268 0.00000 0.00449 0.00434 2.97837 D26 -1.26828 -0.00256 0.00000 0.02687 0.02615 -1.24213 D27 1.99524 0.00238 0.00000 -0.08717 -0.09173 1.90351 D28 -1.67111 -0.00248 0.00000 -0.11119 -0.11452 -1.78563 D29 -0.16674 -0.00085 0.00000 -0.07006 -0.07012 -0.23686 D30 -1.53057 0.00514 0.00000 0.03850 0.03702 -1.49355 D31 2.21080 0.01171 0.00000 0.05535 0.05183 2.26263 D32 0.59165 0.00809 0.00000 0.03903 0.03386 0.62550 D33 0.37192 0.00646 0.00000 0.14146 0.14274 0.51465 D34 -1.74749 0.00264 0.00000 0.13698 0.13597 -1.61152 D35 2.47313 0.00367 0.00000 0.14301 0.14272 2.61585 D36 2.43214 0.00456 0.00000 0.13018 0.13133 2.56346 D37 0.31273 0.00073 0.00000 0.12570 0.12456 0.43729 D38 -1.74984 0.00176 0.00000 0.13174 0.13131 -1.61853 D39 -1.83624 0.00668 0.00000 0.15635 0.15754 -1.67870 D40 2.32754 0.00286 0.00000 0.15187 0.15077 2.47831 D41 0.26497 0.00389 0.00000 0.15791 0.15752 0.42249 D42 0.28484 -0.00036 0.00000 0.10888 0.10476 0.38960 D43 0.87638 -0.00186 0.00000 0.05244 0.05014 0.92651 D44 2.86673 0.01768 0.00000 0.08472 0.08497 2.95170 D45 -1.50671 0.01592 0.00000 0.18246 0.18003 -1.32668 D46 -1.57553 0.00180 0.00000 0.00511 0.00463 -1.57089 D47 2.20518 0.01166 0.00000 0.00708 0.00679 2.21197 D48 -2.09589 0.00295 0.00000 0.06131 0.05992 -2.03597 D49 0.87941 0.00118 0.00000 0.04543 0.04327 0.92269 D50 -2.30598 -0.00946 0.00000 0.00535 0.00597 -2.30000 D51 2.39408 -0.00382 0.00000 0.07071 0.06992 2.46400 D52 -0.91380 -0.00559 0.00000 0.05483 0.05328 -0.86053 D53 1.49327 -0.00144 0.00000 0.00398 0.00479 1.49807 D54 -0.08985 0.00420 0.00000 0.06934 0.06874 -0.02112 D55 2.88545 0.00244 0.00000 0.05346 0.05209 2.93754 D56 0.22456 0.00297 0.00000 -0.03500 -0.03473 0.18983 D57 -1.87415 -0.00177 0.00000 0.03005 0.02778 -1.84638 D58 1.05445 -0.00277 0.00000 0.04204 0.03729 1.09174 D59 -0.81417 0.00769 0.00000 -0.05836 -0.05625 -0.87041 D60 -2.91288 0.00295 0.00000 0.00669 0.00626 -2.90662 D61 0.01572 0.00196 0.00000 0.01868 0.01577 0.03150 D62 2.17397 0.00518 0.00000 -0.07474 -0.07358 2.10039 D63 0.07526 0.00044 0.00000 -0.00969 -0.01107 0.06419 D64 3.00386 -0.00056 0.00000 0.00230 -0.00156 3.00230 D65 0.52288 0.00755 0.00000 0.03970 0.03447 0.55735 D66 2.19340 0.01463 0.00000 0.07136 0.06557 2.25897 D67 -1.51511 0.00666 0.00000 0.04776 0.04432 -1.47078 D68 -0.68958 -0.00078 0.00000 -0.10280 -0.10245 -0.79203 D69 0.98094 0.00631 0.00000 -0.07114 -0.07136 0.90958 D70 -2.72757 -0.00167 0.00000 -0.09474 -0.09260 -2.82017 D71 2.21456 -0.00054 0.00000 -0.08883 -0.09086 2.12370 D72 -2.39811 0.00655 0.00000 -0.05718 -0.05976 -2.45787 D73 0.17657 -0.00143 0.00000 -0.08078 -0.08101 0.09556 D74 -0.16484 -0.00117 0.00000 -0.06969 -0.07007 -0.23492 D75 -1.83294 -0.01124 0.00000 -0.11610 -0.11488 -1.94782 D76 1.86461 -0.00219 0.00000 -0.09148 -0.09263 1.77198 Item Value Threshold Converged? Maximum Force 0.043932 0.000450 NO RMS Force 0.008151 0.000300 NO Maximum Displacement 0.332197 0.001800 NO RMS Displacement 0.058373 0.001200 NO Predicted change in Energy=-1.995032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882997 -0.990831 0.423673 2 1 0 -1.061902 -1.731910 0.485521 3 1 0 -2.799981 -1.234162 0.971732 4 6 0 -1.411369 0.383163 0.436753 5 1 0 -0.338986 0.442923 0.183384 6 1 0 -1.796553 1.123769 1.112110 7 6 0 -2.452483 -1.537942 -1.037846 8 1 0 -1.501365 -1.481567 -1.598822 9 1 0 -2.838531 -2.567444 -0.935170 10 6 0 -3.442209 -0.512495 -1.185860 11 1 0 -4.514108 -0.746191 -1.215173 12 6 0 -3.159857 0.814173 -1.093293 13 1 0 -4.113631 1.358000 -1.001558 14 6 0 -1.941663 1.465159 -0.885769 15 1 0 -1.057593 1.246273 -1.518820 16 1 0 -2.002870 2.508093 -0.539544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107800 0.000000 3 H 1.095645 1.872183 0.000000 4 C 1.452744 2.144304 2.197768 0.000000 5 H 2.120698 2.311665 3.080682 1.103528 0.000000 6 H 2.225523 3.014503 2.566401 1.073764 1.857575 7 C 1.661228 2.071711 2.061902 2.636096 3.143580 8 H 2.115880 2.144828 2.890563 2.762043 2.868980 9 H 2.290242 2.423405 2.327102 3.553174 4.069545 10 C 2.291406 3.153783 2.363993 2.749434 3.523868 11 H 3.109406 3.972622 2.821152 3.692057 4.560877 12 C 2.681342 3.657404 2.930787 2.363053 3.118500 13 H 3.538929 4.590424 3.512670 3.212673 4.060714 14 C 2.783876 3.588267 3.387233 1.789131 2.180969 15 H 3.075582 3.589844 3.923178 2.166652 2.014762 16 H 3.631064 4.462489 4.113856 2.412127 2.748829 6 7 8 9 10 6 H 0.000000 7 C 3.483857 0.000000 8 H 3.771480 1.105666 0.000000 9 H 4.347658 1.104287 1.845962 0.000000 10 C 3.265916 1.432831 2.208282 2.156406 0.000000 11 H 4.037091 2.215539 3.124833 2.490567 1.097470 12 C 2.611178 2.456806 2.876904 3.400528 1.359537 13 H 3.145045 3.338743 3.904330 4.127881 1.995877 14 C 2.032024 3.050029 3.063576 4.131428 2.500561 15 H 2.735482 3.151017 2.764859 4.249333 2.981698 16 H 2.164920 4.101324 4.158241 5.159063 3.407840 11 12 13 14 15 11 H 0.000000 12 C 2.069683 0.000000 13 H 2.152587 1.101747 0.000000 14 C 3.408232 1.396726 2.177690 0.000000 15 H 4.001201 2.187989 3.101517 1.109164 0.000000 16 H 4.165711 2.124763 2.447750 1.100605 1.855996 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 -0.823437 1.071908 -0.353938 2 1 0 -1.417123 1.835623 0.185966 3 1 0 -1.213101 0.751097 -1.326399 4 6 0 0.609953 1.258307 -0.208635 5 1 0 0.846064 1.908413 0.651241 6 1 0 1.279702 1.293666 -1.047178 7 6 0 -1.465557 -0.214880 0.477650 8 1 0 -1.254623 0.148539 1.500358 9 1 0 -2.544399 -0.308315 0.261271 10 6 0 -0.620014 -1.199400 -0.129625 11 1 0 -1.029066 -2.004963 -0.752670 12 6 0 0.735624 -1.100886 -0.159290 13 1 0 1.113547 -1.842588 -0.881024 14 6 0 1.581448 -0.126150 0.374860 15 1 0 1.509418 0.176922 1.439380 16 1 0 2.601477 -0.091789 -0.037077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1401743 4.1805850 2.6985037 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 145.7960898807 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.008390 0.001400 0.020290 Ang= 2.52 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) = 0.878078242500E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0041 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 -0.010605516 -0.046776371 -0.039345840 2 1 0.007984809 -0.000960553 0.022438893 3 1 0.000546938 0.002799729 0.029699248 4 6 0.008343958 0.049693679 -0.050483043 5 1 0.011059404 -0.001759253 0.015324500 6 1 -0.000660601 -0.001536344 0.039793735 7 6 0.031962122 0.024203793 0.044614080 8 1 -0.004602928 -0.002015224 -0.020467414 9 1 -0.000101482 -0.002865971 -0.002046064 10 6 -0.017657914 0.030242266 -0.031073299 11 1 -0.001756086 -0.010753087 -0.002848276 12 6 -0.072022844 -0.025063923 -0.026602235 13 1 0.000578213 0.018514419 -0.003106224 14 6 0.051708190 -0.045448599 0.039612290 15 1 -0.007466513 0.008959947 -0.016012286 16 1 0.002690249 0.002765491 0.000501935 ------------------------------------------------------------------- Cartesian Forces: Max 0.072022844 RMS 0.025943158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033083992 RMS 0.006928161 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 --- -0.01147 -0.01107 0.00016 0.00208 0.00594 Eigenvalues --- 0.00879 0.01219 0.01477 0.01520 0.01801 Eigenvalues --- 0.02032 0.02287 0.02388 0.02666 0.02789 Eigenvalues --- 0.03057 0.03428 0.03711 0.04128 0.04242 Eigenvalues --- 0.04564 0.04914 0.05493 0.05770 0.07483 Eigenvalues --- 0.08453 0.10180 0.10766 0.29263 0.31436 Eigenvalues --- 0.31695 0.34529 0.35432 0.36446 0.36666 Eigenvalues --- 0.37276 0.37927 0.38176 0.45542 0.52582 Eigenvalues --- 0.60590 0.685431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D28 D75 D45 D66 1 0.48292 0.26439 0.24740 -0.22147 -0.20638 D31 D34 D44 D40 D37 1 -0.18074 -0.15995 -0.15574 -0.15517 -0.15507 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00254 0.00254 0.03240 -0.01107 2 R2 -0.00329 -0.00329 -0.02034 -0.01147 3 R3 0.04927 0.04927 -0.00141 0.00016 4 R4 -0.17476 -0.17476 -0.00821 0.00208 5 R5 0.08320 0.08320 0.00005 0.00594 6 R6 0.16109 0.16109 -0.00272 0.00879 7 R7 0.00266 0.00266 0.00261 0.01219 8 R8 -0.02231 -0.02231 -0.00031 0.01477 9 R9 -0.11749 -0.11749 -0.00163 0.01520 10 R10 0.05301 0.05301 0.00032 0.01801 11 R11 0.27361 0.27361 0.00226 0.02032 12 R12 0.00050 0.00050 -0.00273 0.02287 13 R13 0.00034 0.00034 0.00088 0.02388 14 R14 0.03795 0.03795 -0.00036 0.02666 15 R15 -0.00468 -0.00468 0.00310 0.02789 16 R16 -0.03356 -0.03356 0.00157 0.03057 17 R17 -0.00371 -0.00371 0.00251 0.03428 18 R18 0.02653 0.02653 0.00187 0.03711 19 R19 0.00427 0.00427 -0.00346 0.04128 20 R20 -0.00030 -0.00030 0.00325 0.04242 21 A1 -0.02255 -0.02255 -0.00483 0.04564 22 A2 -0.03606 -0.03606 0.00044 0.04914 23 A3 0.06756 0.06756 -0.00028 0.05493 24 A4 -0.02989 -0.02989 -0.00077 0.05770 25 A5 0.06725 0.06725 0.00530 0.07483 26 A6 -0.00020 -0.00020 0.01438 0.08453 27 A7 -0.05780 -0.05780 0.00480 0.10180 28 A8 -0.05158 -0.05158 0.01147 0.10766 29 A9 -0.04237 -0.04237 -0.00006 0.29263 30 A10 -0.01280 -0.01280 0.00169 0.31436 31 A11 0.01551 0.01551 0.00227 0.31695 32 A12 -0.01238 -0.01238 -0.00333 0.34529 33 A13 0.06581 0.06581 0.00251 0.35432 34 A14 0.03916 0.03916 -0.00140 0.36446 35 A15 -0.03168 -0.03168 0.00624 0.36666 36 A16 -0.09406 -0.09406 0.00321 0.37276 37 A17 0.06407 0.06407 0.00017 0.37927 38 A18 -0.01477 -0.01477 0.00340 0.38176 39 A19 0.07573 0.07573 0.00262 0.45542 40 A20 -0.01488 -0.01488 0.00977 0.52582 41 A21 -0.04102 -0.04102 0.01347 0.60590 42 A22 -0.02484 -0.02484 0.00709 0.68543 43 A23 -0.05140 -0.05140 0.000001000.00000 44 A24 -0.06386 -0.06386 0.000001000.00000 45 A25 0.07819 0.07819 0.000001000.00000 46 A26 -0.02959 -0.02959 0.000001000.00000 47 A27 0.00127 0.00127 0.000001000.00000 48 A28 -0.01041 -0.01041 0.000001000.00000 49 A29 0.00627 0.00627 0.000001000.00000 50 A30 -0.00603 -0.00603 0.000001000.00000 51 A31 0.10876 0.10876 0.000001000.00000 52 A32 -0.10283 -0.10283 0.000001000.00000 53 A33 -0.00361 -0.00361 0.000001000.00000 54 A34 0.01073 0.01073 0.000001000.00000 55 A35 -0.01119 -0.01119 0.000001000.00000 56 A36 0.06855 0.06855 0.000001000.00000 57 A37 0.04891 0.04891 0.000001000.00000 58 A38 -0.00233 -0.00233 0.000001000.00000 59 A39 -0.03081 -0.03081 0.000001000.00000 60 A40 -0.02617 -0.02617 0.000001000.00000 61 A41 -0.00986 -0.00986 0.000001000.00000 62 A42 -0.01832 -0.01832 0.000001000.00000 63 D1 0.10156 0.10156 0.000001000.00000 64 D2 -0.02920 -0.02920 0.000001000.00000 65 D3 -0.10277 -0.10277 0.000001000.00000 66 D4 0.03758 0.03758 0.000001000.00000 67 D5 0.09618 0.09618 0.000001000.00000 68 D6 0.21794 0.21794 0.000001000.00000 69 D7 0.16006 0.16006 0.000001000.00000 70 D8 -0.03474 -0.03474 0.000001000.00000 71 D9 0.08703 0.08703 0.000001000.00000 72 D10 0.02914 0.02914 0.000001000.00000 73 D11 0.03416 0.03416 0.000001000.00000 74 D12 0.15592 0.15592 0.000001000.00000 75 D13 0.09804 0.09804 0.000001000.00000 76 D14 -0.00099 -0.00099 0.000001000.00000 77 D15 0.00858 0.00858 0.000001000.00000 78 D16 0.01243 0.01243 0.000001000.00000 79 D17 0.00387 0.00387 0.000001000.00000 80 D18 0.01343 0.01343 0.000001000.00000 81 D19 0.01729 0.01729 0.000001000.00000 82 D20 -0.00331 -0.00331 0.000001000.00000 83 D21 0.00626 0.00626 0.000001000.00000 84 D22 0.01011 0.01011 0.000001000.00000 85 D23 0.05088 0.05088 0.000001000.00000 86 D24 -0.05521 -0.05521 0.000001000.00000 87 D25 -0.09164 -0.09164 0.000001000.00000 88 D26 -0.06967 -0.06967 0.000001000.00000 89 D27 0.10884 0.10884 0.000001000.00000 90 D28 -0.00470 -0.00470 0.000001000.00000 91 D29 0.07204 0.07204 0.000001000.00000 92 D30 -0.06083 -0.06083 0.000001000.00000 93 D31 0.07648 0.07648 0.000001000.00000 94 D32 -0.01771 -0.01771 0.000001000.00000 95 D33 -0.14708 -0.14708 0.000001000.00000 96 D34 -0.13196 -0.13196 0.000001000.00000 97 D35 -0.14326 -0.14326 0.000001000.00000 98 D36 -0.14952 -0.14952 0.000001000.00000 99 D37 -0.13440 -0.13440 0.000001000.00000 100 D38 -0.14570 -0.14570 0.000001000.00000 101 D39 -0.16081 -0.16081 0.000001000.00000 102 D40 -0.14568 -0.14568 0.000001000.00000 103 D41 -0.15698 -0.15698 0.000001000.00000 104 D42 -0.13906 -0.13906 0.000001000.00000 105 D43 -0.02208 -0.02208 0.000001000.00000 106 D44 0.02423 0.02423 0.000001000.00000 107 D45 -0.07129 -0.07129 0.000001000.00000 108 D46 -0.01586 -0.01586 0.000001000.00000 109 D47 0.11613 0.11613 0.000001000.00000 110 D48 -0.06193 -0.06193 0.000001000.00000 111 D49 -0.08115 -0.08115 0.000001000.00000 112 D50 -0.11392 -0.11392 0.000001000.00000 113 D51 -0.17533 -0.17533 0.000001000.00000 114 D52 -0.19455 -0.19455 0.000001000.00000 115 D53 0.01799 0.01799 0.000001000.00000 116 D54 -0.04342 -0.04342 0.000001000.00000 117 D55 -0.06264 -0.06264 0.000001000.00000 118 D56 0.05395 0.05395 0.000001000.00000 119 D57 -0.06736 -0.06736 0.000001000.00000 120 D58 -0.09242 -0.09242 0.000001000.00000 121 D59 0.14849 0.14849 0.000001000.00000 122 D60 0.02719 0.02719 0.000001000.00000 123 D61 0.00213 0.00213 0.000001000.00000 124 D62 0.13022 0.13022 0.000001000.00000 125 D63 0.00891 0.00891 0.000001000.00000 126 D64 -0.01615 -0.01615 0.000001000.00000 127 D65 0.00200 0.00200 0.000001000.00000 128 D66 0.09732 0.09732 0.000001000.00000 129 D67 -0.02680 -0.02680 0.000001000.00000 130 D68 0.13148 0.13148 0.000001000.00000 131 D69 0.22679 0.22679 0.000001000.00000 132 D70 0.10268 0.10268 0.000001000.00000 133 D71 0.10484 0.10484 0.000001000.00000 134 D72 0.20016 0.20016 0.000001000.00000 135 D73 0.07604 0.07604 0.000001000.00000 136 D74 0.07266 0.07266 0.000001000.00000 137 D75 -0.03387 -0.03387 0.000001000.00000 138 D76 0.09306 0.09306 0.000001000.00000 RFO step: Lambda0=2.732960581D-02 Lambda=-3.00548460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06168044 RMS(Int)= 0.00427565 Iteration 2 RMS(Cart)= 0.00329703 RMS(Int)= 0.00224345 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00224343 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09344 0.00236 0.00000 0.00421 0.00436 2.09779 R2 2.07047 0.00773 0.00000 0.01447 0.01608 2.08655 R3 2.74529 0.01305 0.00000 0.01118 0.01170 2.75699 R4 3.13927 -0.01244 0.00000 -0.01356 -0.01334 3.12593 R5 4.05314 0.00715 0.00000 -0.02416 -0.02472 4.02842 R6 4.46730 0.01826 0.00000 -0.06096 -0.05959 4.40771 R7 2.08537 0.00489 0.00000 0.00635 0.00560 2.09097 R8 2.02912 0.00899 0.00000 0.03265 0.03965 2.06877 R9 3.38097 -0.01681 0.00000 -0.13485 -0.14023 3.24074 R10 3.80735 -0.00077 0.00000 -0.04945 -0.04441 3.76294 R11 4.93441 0.02489 0.00000 -0.15364 -0.15965 4.77476 R12 2.08941 0.00280 0.00000 0.00449 0.00435 2.09375 R13 2.08680 0.00252 0.00000 0.00339 0.00339 2.09019 R14 2.70766 0.01803 0.00000 0.01053 0.00954 2.71720 R15 2.07392 0.00408 0.00000 0.00210 0.00210 2.07602 R16 2.56915 -0.00814 0.00000 -0.00030 -0.00067 2.56848 R17 2.08200 0.00838 0.00000 0.00006 0.00006 2.08206 R18 2.63943 0.03308 0.00000 0.02971 0.03427 2.67370 R19 2.09602 0.00145 0.00000 0.00307 0.00140 2.09742 R20 2.07984 0.00263 0.00000 0.00549 0.00549 2.08533 A1 2.03067 0.00017 0.00000 0.01014 0.01005 2.04072 A2 1.97314 -0.00448 0.00000 0.00079 0.00094 1.97408 A3 1.65378 0.00743 0.00000 -0.00060 -0.00052 1.65326 A4 2.06832 0.00073 0.00000 0.00545 0.00584 2.07416 A5 1.65091 0.00277 0.00000 -0.00866 -0.00810 1.64281 A6 2.01607 -0.00424 0.00000 -0.01353 -0.01536 2.00071 A7 1.28262 -0.00630 0.00000 -0.00815 -0.00842 1.27420 A8 1.26928 0.00080 0.00000 0.01702 0.01608 1.28536 A9 1.94404 -0.00346 0.00000 0.00411 0.00614 1.95017 A10 2.14307 -0.00217 0.00000 -0.02854 -0.02838 2.11469 A11 2.05907 0.00012 0.00000 -0.02275 -0.02763 2.03143 A12 2.04391 0.00190 0.00000 0.02045 0.01957 2.06348 A13 1.65646 0.00423 0.00000 -0.00381 -0.00465 1.65181 A14 1.51225 0.00302 0.00000 0.03822 0.04107 1.55331 A15 1.43939 -0.00516 0.00000 -0.03055 -0.03522 1.40417 A16 1.13105 0.00079 0.00000 0.04504 0.04425 1.17530 A17 1.70589 0.00173 0.00000 -0.01705 -0.01764 1.68825 A18 1.92312 -0.00190 0.00000 0.00929 0.01002 1.93314 A19 1.66290 0.00842 0.00000 -0.00702 -0.00678 1.65613 A20 1.97734 -0.00042 0.00000 0.00539 0.00534 1.98268 A21 2.10052 0.00035 0.00000 0.00365 0.00331 2.10383 A22 2.02121 -0.00507 0.00000 0.00044 0.00047 2.02168 A23 1.24216 -0.00167 0.00000 0.00489 0.00532 1.24748 A24 1.04672 -0.00674 0.00000 0.01121 0.01150 1.05822 A25 1.79745 -0.00079 0.00000 -0.05033 -0.04893 1.74852 A26 1.75110 0.00240 0.00000 0.01295 0.01209 1.76319 A27 2.12353 -0.00294 0.00000 0.00172 0.00218 2.12571 A28 2.15063 -0.00480 0.00000 -0.03320 -0.03369 2.11694 A29 1.99594 0.00734 0.00000 0.02929 0.02909 2.02503 A30 1.85630 0.00086 0.00000 0.00678 0.00839 1.86468 A31 1.89983 -0.00197 0.00000 -0.08881 -0.08775 1.81208 A32 0.88134 -0.00818 0.00000 0.03947 0.04205 0.92339 A33 1.88341 0.01429 0.00000 0.05890 0.06060 1.94401 A34 2.27321 -0.01205 0.00000 -0.07640 -0.07918 2.19403 A35 2.10902 -0.00257 0.00000 0.01834 0.01904 2.12806 A36 1.65738 0.00804 0.00000 0.02023 0.01840 1.67577 A37 1.63715 0.00286 0.00000 0.00882 0.00877 1.64592 A38 1.93587 -0.00171 0.00000 -0.01570 -0.01677 1.91910 A39 2.11578 0.00162 0.00000 -0.00175 -0.00005 2.11572 A40 2.02628 -0.00522 0.00000 -0.00289 -0.00260 2.02367 A41 1.99421 -0.00140 0.00000 -0.00327 -0.00354 1.99067 A42 1.45128 -0.00229 0.00000 -0.04049 -0.04516 1.40612 D1 2.14503 0.00753 0.00000 0.00434 0.00504 2.15007 D2 -1.65724 0.00296 0.00000 0.02836 0.03042 -1.62681 D3 -2.32893 -0.00970 0.00000 0.00235 0.00244 -2.32649 D4 1.51048 -0.00283 0.00000 -0.02137 -0.02268 1.48780 D5 0.31735 -0.00027 0.00000 -0.08175 -0.07979 0.23756 D6 -2.24040 0.00556 0.00000 -0.08308 -0.08310 -2.32350 D7 2.20550 0.00282 0.00000 -0.09713 -0.09758 2.10792 D8 2.78284 -0.00524 0.00000 -0.05529 -0.05221 2.73063 D9 0.22509 0.00059 0.00000 -0.05662 -0.05552 0.16957 D10 -1.61220 -0.00215 0.00000 -0.07067 -0.06999 -1.68220 D11 -1.56119 -0.00423 0.00000 -0.07340 -0.07062 -1.63180 D12 2.16425 0.00160 0.00000 -0.07473 -0.07393 2.09032 D13 0.32696 -0.00114 0.00000 -0.08878 -0.08840 0.23856 D14 -0.93508 -0.00008 0.00000 -0.01938 -0.01923 -0.95431 D15 1.13086 -0.00037 0.00000 -0.01843 -0.01846 1.11240 D16 -3.05820 -0.00259 0.00000 -0.01833 -0.01802 -3.07622 D17 -2.97654 -0.00160 0.00000 -0.02841 -0.02826 -3.00479 D18 -0.91060 -0.00189 0.00000 -0.02746 -0.02749 -0.93808 D19 1.18353 -0.00412 0.00000 -0.02736 -0.02705 1.15648 D20 1.13076 -0.00242 0.00000 -0.02358 -0.02375 1.10702 D21 -3.08648 -0.00271 0.00000 -0.02263 -0.02298 -3.10946 D22 -0.99236 -0.00494 0.00000 -0.02253 -0.02254 -1.01489 D23 -0.74528 0.00377 0.00000 -0.01759 -0.01764 -0.76293 D24 0.89660 -0.00886 0.00000 -0.01534 -0.01539 0.88121 D25 2.97837 -0.01144 0.00000 0.01283 0.01251 2.99088 D26 -1.24213 -0.00293 0.00000 0.03243 0.03175 -1.21038 D27 1.90351 0.00031 0.00000 -0.10550 -0.10946 1.79405 D28 -1.78563 -0.00651 0.00000 -0.12187 -0.12368 -1.90931 D29 -0.23686 -0.00081 0.00000 -0.07925 -0.07798 -0.31483 D30 -1.49355 0.00349 0.00000 0.03722 0.03509 -1.45846 D31 2.26263 0.01136 0.00000 0.04206 0.03708 2.29970 D32 0.62550 0.00511 0.00000 0.02738 0.02083 0.64634 D33 0.51465 0.00538 0.00000 0.15329 0.15387 0.66852 D34 -1.61152 0.00227 0.00000 0.15112 0.14990 -1.46162 D35 2.61585 0.00296 0.00000 0.15495 0.15441 2.77025 D36 2.56346 0.00403 0.00000 0.14728 0.14832 2.71179 D37 0.43729 0.00092 0.00000 0.14512 0.14436 0.58165 D38 -1.61853 0.00160 0.00000 0.14895 0.14886 -1.46967 D39 -1.67870 0.00604 0.00000 0.17044 0.17102 -1.50768 D40 2.47831 0.00293 0.00000 0.16827 0.16706 2.64537 D41 0.42249 0.00362 0.00000 0.17210 0.17156 0.59405 D42 0.38960 -0.00099 0.00000 0.11996 0.11496 0.50456 D43 0.92651 -0.00024 0.00000 0.05616 0.05398 0.98049 D44 2.95170 0.01590 0.00000 0.08457 0.08524 3.03694 D45 -1.32668 0.01409 0.00000 0.17476 0.17107 -1.15561 D46 -1.57089 0.00108 0.00000 0.00674 0.00627 -1.56462 D47 2.21197 0.01084 0.00000 -0.00796 -0.00815 2.20382 D48 -2.03597 0.00268 0.00000 0.05834 0.05664 -1.97933 D49 0.92269 0.00060 0.00000 0.04614 0.04379 0.96648 D50 -2.30000 -0.00826 0.00000 0.02155 0.02214 -2.27786 D51 2.46400 -0.00465 0.00000 0.08199 0.08092 2.54492 D52 -0.86053 -0.00673 0.00000 0.06979 0.06807 -0.79246 D53 1.49807 0.00006 0.00000 0.00475 0.00570 1.50376 D54 -0.02112 0.00367 0.00000 0.06520 0.06448 0.04336 D55 2.93754 0.00159 0.00000 0.05299 0.05163 2.98917 D56 0.18983 0.00218 0.00000 -0.04409 -0.04427 0.14555 D57 -1.84638 -0.00298 0.00000 0.02656 0.02417 -1.82221 D58 1.09174 -0.00452 0.00000 0.03719 0.03205 1.12379 D59 -0.87041 0.00799 0.00000 -0.07125 -0.06973 -0.94014 D60 -2.90662 0.00283 0.00000 -0.00060 -0.00129 -2.90791 D61 0.03150 0.00129 0.00000 0.01003 0.00659 0.03809 D62 2.10039 0.00516 0.00000 -0.08473 -0.08400 2.01639 D63 0.06419 0.00000 0.00000 -0.01408 -0.01556 0.04862 D64 3.00230 -0.00154 0.00000 -0.00345 -0.00768 2.99462 D65 0.55735 0.00434 0.00000 0.02206 0.01549 0.57284 D66 2.25897 0.01300 0.00000 0.04479 0.03738 2.29634 D67 -1.47078 0.00336 0.00000 0.02939 0.02508 -1.44571 D68 -0.79203 -0.00097 0.00000 -0.10995 -0.10951 -0.90155 D69 0.90958 0.00769 0.00000 -0.08722 -0.08762 0.82196 D70 -2.82017 -0.00194 0.00000 -0.10262 -0.09992 -2.92009 D71 2.12370 -0.00127 0.00000 -0.09626 -0.09854 2.02516 D72 -2.45787 0.00739 0.00000 -0.07353 -0.07665 -2.53452 D73 0.09556 -0.00224 0.00000 -0.08892 -0.08895 0.00662 D74 -0.23492 -0.00106 0.00000 -0.07937 -0.07866 -0.31357 D75 -1.94782 -0.01257 0.00000 -0.10845 -0.10586 -2.05368 D76 1.77198 -0.00188 0.00000 -0.09342 -0.09404 1.67795 Item Value Threshold Converged? Maximum Force 0.033084 0.000450 NO RMS Force 0.006928 0.000300 NO Maximum Displacement 0.359663 0.001800 NO RMS Displacement 0.062601 0.001200 NO Predicted change in Energy=-1.166128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884319 -0.979239 0.410093 2 1 0 -1.040154 -1.699011 0.450668 3 1 0 -2.808042 -1.261321 0.945184 4 6 0 -1.451102 0.413570 0.440008 5 1 0 -0.364292 0.508734 0.255308 6 1 0 -1.929291 1.141454 1.103322 7 6 0 -2.435458 -1.498395 -1.060620 8 1 0 -1.481168 -1.371455 -1.609079 9 1 0 -2.776644 -2.548953 -1.002890 10 6 0 -3.472525 -0.507346 -1.159654 11 1 0 -4.536762 -0.778875 -1.136165 12 6 0 -3.193154 0.819127 -1.060686 13 1 0 -4.110287 1.413490 -0.920973 14 6 0 -1.905016 1.382051 -0.900504 15 1 0 -1.052120 1.055948 -1.531470 16 1 0 -1.875766 2.449232 -0.621225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110104 0.000000 3 H 1.104155 1.887206 0.000000 4 C 1.458934 2.152206 2.213989 0.000000 5 H 2.132722 2.317130 3.095309 1.106493 0.000000 6 H 2.231575 3.047091 2.563306 1.094744 1.889096 7 C 1.654169 2.066666 2.053844 2.622299 3.170167 8 H 2.096048 2.131747 2.880449 2.717716 2.873754 9 H 2.292764 2.418807 2.335375 3.551838 4.092915 10 C 2.282364 3.151131 2.332457 2.737363 3.563095 11 H 3.076770 3.948538 2.748316 3.664362 4.582973 12 C 2.666525 3.641513 2.915491 2.334803 3.135385 13 H 3.528714 4.582006 3.511837 3.150139 4.029231 14 C 2.700700 3.473700 3.348049 1.714924 2.114808 15 H 2.933292 3.393937 3.819269 2.111531 1.991262 16 H 3.580238 4.365217 4.134124 2.334626 2.611206 6 7 8 9 10 6 H 0.000000 7 C 3.450747 0.000000 8 H 3.724600 1.107966 0.000000 9 H 4.332809 1.106080 1.852626 0.000000 10 C 3.197057 1.437878 2.216792 2.162634 0.000000 11 H 3.937242 2.222362 3.148245 2.499790 1.098581 12 C 2.526693 2.438239 2.833775 3.394228 1.359181 13 H 2.988064 3.362086 3.891230 4.181658 2.037969 14 C 2.018364 2.933252 2.874634 4.027779 2.468615 15 H 2.778285 2.942786 2.466250 4.030966 2.905253 16 H 2.164997 4.011244 3.966007 5.093044 3.403071 11 12 13 14 15 11 H 0.000000 12 C 2.089160 0.000000 13 H 2.243803 1.101781 0.000000 14 C 3.413388 1.414863 2.205590 0.000000 15 H 3.957976 2.204937 3.138938 1.109907 0.000000 16 H 4.215061 2.141466 2.481068 1.103507 1.856927 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 -0.754778 1.098111 -0.365269 2 1 0 -1.285537 1.902452 0.185786 3 1 0 -1.196595 0.773044 -1.323542 4 6 0 0.697056 1.190445 -0.255079 5 1 0 1.003589 1.890887 0.544760 6 1 0 1.339106 1.098565 -1.137006 7 6 0 -1.435162 -0.134146 0.503577 8 1 0 -1.139444 0.234784 1.505591 9 1 0 -2.529874 -0.165341 0.348514 10 6 0 -0.680664 -1.172365 -0.144748 11 1 0 -1.161759 -1.922258 -0.787469 12 6 0 0.677826 -1.142958 -0.176560 13 1 0 1.078473 -1.868832 -0.902170 14 6 0 1.497058 -0.162397 0.431056 15 1 0 1.325581 0.161896 1.478589 16 1 0 2.558441 -0.165335 0.129087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1392629 4.2984855 2.7975798 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 146.4362354516 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999631 0.008111 0.002647 0.025776 Ang= 3.11 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) = 0.773043793928E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0036 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 -0.009094715 -0.048311948 -0.037299074 2 1 0.006399304 -0.000368655 0.023827069 3 1 0.006217606 0.003741967 0.028872548 4 6 0.005215446 0.053366230 -0.043673096 5 1 0.010288314 -0.002610039 0.021209379 6 1 0.004854817 -0.009754122 0.032802475 7 6 0.029197938 0.021609364 0.044241781 8 1 -0.006402423 -0.002114770 -0.022281254 9 1 0.000679470 -0.001273860 -0.002182139 10 6 -0.021961348 0.029844910 -0.030619880 11 1 0.000116797 -0.008725073 -0.003582319 12 6 -0.060429624 -0.018199006 -0.027159252 13 1 0.003552661 0.014076813 -0.003806749 14 6 0.037656831 -0.043183019 0.042854330 15 1 -0.008247809 0.009350763 -0.021015453 16 1 0.001956735 0.002550445 -0.002188365 ------------------------------------------------------------------- Cartesian Forces: Max 0.060429624 RMS 0.024471632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025544846 RMS 0.006186795 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 --- -0.02664 -0.00174 0.00154 0.00278 0.00603 Eigenvalues --- 0.00899 0.01241 0.01484 0.01567 0.01926 Eigenvalues --- 0.02072 0.02297 0.02375 0.02677 0.02873 Eigenvalues --- 0.03046 0.03445 0.03748 0.04116 0.04311 Eigenvalues --- 0.04675 0.04892 0.05494 0.05760 0.07407 Eigenvalues --- 0.08498 0.10140 0.10732 0.28908 0.31414 Eigenvalues --- 0.31669 0.34278 0.35337 0.36386 0.36597 Eigenvalues --- 0.37251 0.37918 0.38011 0.45350 0.52508 Eigenvalues --- 0.59745 0.684161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D6 D69 D72 1 0.43747 0.30515 -0.23823 -0.23762 -0.20654 D66 D12 D75 D52 D31 1 -0.19325 -0.17546 0.16560 0.16515 -0.15449 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00440 -0.00950 -0.04388 -0.02664 2 R2 -0.00235 -0.00955 -0.01510 -0.00174 3 R3 0.05465 -0.06621 -0.01096 0.00154 4 R4 -0.21085 0.30515 -0.01021 0.00278 5 R5 0.08797 0.03637 0.00115 0.00603 6 R6 0.16577 0.00116 0.00412 0.00899 7 R7 0.00606 -0.01502 0.00515 0.01241 8 R8 -0.02265 0.01183 0.00099 0.01484 9 R9 -0.15506 0.43747 -0.00055 0.01567 10 R10 0.03745 0.10286 0.00425 0.01926 11 R11 0.27853 -0.11083 0.00473 0.02072 12 R12 0.00132 -0.00747 -0.00606 0.02297 13 R13 0.00164 -0.00363 0.00072 0.02375 14 R14 0.04757 -0.05400 -0.00352 0.02677 15 R15 -0.00451 0.00395 0.00222 0.02873 16 R16 -0.03522 0.02284 0.00185 0.03046 17 R17 -0.00352 0.00618 0.00309 0.03445 18 R18 0.03300 -0.04407 0.00528 0.03748 19 R19 0.00711 -0.01672 -0.00546 0.04116 20 R20 0.00101 -0.00490 0.00776 0.04311 21 A1 -0.02293 0.01448 -0.01552 0.04675 22 A2 -0.04105 0.04494 0.00241 0.04892 23 A3 0.07698 -0.06669 -0.00024 0.05494 24 A4 -0.03123 0.02130 -0.00246 0.05760 25 A5 0.07385 -0.04962 0.00936 0.07407 26 A6 -0.00044 -0.01203 0.02854 0.08498 27 A7 -0.06763 0.06755 0.01003 0.10140 28 A8 -0.05427 0.04535 0.01877 0.10732 29 A9 -0.04932 0.05691 0.00050 0.28908 30 A10 -0.01827 0.03956 0.00339 0.31414 31 A11 0.02058 -0.03027 0.00292 0.31669 32 A12 -0.01148 0.01596 -0.00261 0.34278 33 A13 0.07364 -0.06721 -0.00075 0.35337 34 A14 0.04568 -0.09856 -0.00019 0.36386 35 A15 -0.03327 0.06273 0.00618 0.36597 36 A16 -0.09141 0.11093 0.00399 0.37251 37 A17 0.07161 -0.05369 -0.00147 0.37918 38 A18 -0.01727 -0.01365 -0.00103 0.38011 39 A19 0.08489 -0.05517 0.00783 0.45350 40 A20 -0.01527 0.00881 0.01840 0.52508 41 A21 -0.04449 0.04779 0.02153 0.59745 42 A22 -0.02820 0.02109 0.00869 0.68416 43 A23 -0.05990 0.05404 0.000001000.00000 44 A24 -0.07204 0.06527 0.000001000.00000 45 A25 0.07222 -0.06326 0.000001000.00000 46 A26 -0.02692 0.02224 0.000001000.00000 47 A27 0.00254 -0.01794 0.000001000.00000 48 A28 -0.01628 0.03352 0.000001000.00000 49 A29 0.00918 -0.01165 0.000001000.00000 50 A30 -0.00850 -0.00738 0.000001000.00000 51 A31 0.10049 -0.07038 0.000001000.00000 52 A32 -0.10903 0.10866 0.000001000.00000 53 A33 -0.00264 -0.01964 0.000001000.00000 54 A34 0.00463 0.03750 0.000001000.00000 55 A35 -0.00684 -0.01246 0.000001000.00000 56 A36 0.08310 -0.09684 0.000001000.00000 57 A37 0.05738 -0.09315 0.000001000.00000 58 A38 -0.00533 0.00948 0.000001000.00000 59 A39 -0.03903 0.08327 0.000001000.00000 60 A40 -0.03018 0.01237 0.000001000.00000 61 A41 -0.01089 0.01386 0.000001000.00000 62 A42 -0.02000 0.08676 0.000001000.00000 63 D1 0.11829 -0.10654 0.000001000.00000 64 D2 -0.02910 0.01666 0.000001000.00000 65 D3 -0.11856 0.12505 0.000001000.00000 66 D4 0.04095 -0.01401 0.000001000.00000 67 D5 0.08607 -0.04340 0.000001000.00000 68 D6 0.22375 -0.23823 0.000001000.00000 69 D7 0.15845 -0.10838 0.000001000.00000 70 D8 -0.06123 0.07992 0.000001000.00000 71 D9 0.07645 -0.11491 0.000001000.00000 72 D10 0.01115 0.01495 0.000001000.00000 73 D11 0.01540 0.01937 0.000001000.00000 74 D12 0.15308 -0.17546 0.000001000.00000 75 D13 0.08778 -0.04560 0.000001000.00000 76 D14 -0.00670 0.01301 0.000001000.00000 77 D15 0.00575 -0.00831 0.000001000.00000 78 D16 0.01016 -0.01599 0.000001000.00000 79 D17 -0.00274 0.01314 0.000001000.00000 80 D18 0.00971 -0.00817 0.000001000.00000 81 D19 0.01412 -0.01586 0.000001000.00000 82 D20 -0.01068 0.02306 0.000001000.00000 83 D21 0.00176 0.00174 0.000001000.00000 84 D22 0.00617 -0.00594 0.000001000.00000 85 D23 0.05604 -0.05016 0.000001000.00000 86 D24 -0.06667 0.05899 0.000001000.00000 87 D25 -0.09416 0.06466 0.000001000.00000 88 D26 -0.06945 0.03874 0.000001000.00000 89 D27 0.10466 -0.04360 0.000001000.00000 90 D28 -0.03052 0.15302 0.000001000.00000 91 D29 0.06011 0.00605 0.000001000.00000 92 D30 -0.05629 0.06604 0.000001000.00000 93 D31 0.10204 -0.15449 0.000001000.00000 94 D32 -0.00580 -0.02566 0.000001000.00000 95 D33 -0.12848 0.05128 0.000001000.00000 96 D34 -0.11147 -0.00248 0.000001000.00000 97 D35 -0.12379 0.02148 0.000001000.00000 98 D36 -0.13491 0.06709 0.000001000.00000 99 D37 -0.11790 0.01333 0.000001000.00000 100 D38 -0.13023 0.03730 0.000001000.00000 101 D39 -0.14090 0.07335 0.000001000.00000 102 D40 -0.12389 0.01959 0.000001000.00000 103 D41 -0.13622 0.04356 0.000001000.00000 104 D42 -0.13170 0.06374 0.000001000.00000 105 D43 -0.00983 -0.03693 0.000001000.00000 106 D44 0.03090 -0.09563 0.000001000.00000 107 D45 -0.03486 -0.07618 0.000001000.00000 108 D46 -0.01459 0.02417 0.000001000.00000 109 D47 0.13417 -0.10553 0.000001000.00000 110 D48 -0.04705 0.05409 0.000001000.00000 111 D49 -0.07453 0.07739 0.000001000.00000 112 D50 -0.12939 0.11344 0.000001000.00000 113 D51 -0.17490 0.14185 0.000001000.00000 114 D52 -0.20239 0.16515 0.000001000.00000 115 D53 0.01835 -0.01516 0.000001000.00000 116 D54 -0.02716 0.01325 0.000001000.00000 117 D55 -0.05465 0.03655 0.000001000.00000 118 D56 0.05035 -0.02868 0.000001000.00000 119 D57 -0.06239 0.06821 0.000001000.00000 120 D58 -0.09074 0.09640 0.000001000.00000 121 D59 0.14906 -0.11498 0.000001000.00000 122 D60 0.03632 -0.01809 0.000001000.00000 123 D61 0.00798 0.01010 0.000001000.00000 124 D62 0.12258 -0.09401 0.000001000.00000 125 D63 0.00984 0.00288 0.000001000.00000 126 D64 -0.01850 0.03107 0.000001000.00000 127 D65 0.01474 -0.03843 0.000001000.00000 128 D66 0.12733 -0.19325 0.000001000.00000 129 D67 -0.01752 0.00336 0.000001000.00000 130 D68 0.11790 -0.08279 0.000001000.00000 131 D69 0.23049 -0.23762 0.000001000.00000 132 D70 0.08564 -0.04100 0.000001000.00000 133 D71 0.08739 -0.05172 0.000001000.00000 134 D72 0.19997 -0.20654 0.000001000.00000 135 D73 0.05512 -0.00993 0.000001000.00000 136 D74 0.06129 0.00753 0.000001000.00000 137 D75 -0.06602 0.16560 0.000001000.00000 138 D76 0.08219 -0.02654 0.000001000.00000 RFO step: Lambda0=3.253914467D-02 Lambda=-3.37220633D-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)= 0.03711251 RMS(Int)= 0.00158864 Iteration 2 RMS(Cart)= 0.00136262 RMS(Int)= 0.00073747 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00073747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09779 0.00035 0.00000 -0.00009 0.00006 2.09785 R2 2.08655 0.00333 0.00000 0.00300 0.00290 2.08945 R3 2.75699 0.01321 0.00000 -0.00268 -0.00198 2.75501 R4 3.12593 -0.01045 0.00000 0.05868 0.05934 3.18527 R5 4.02842 0.00867 0.00000 0.07818 0.07789 4.10631 R6 4.40771 0.01946 0.00000 0.10774 0.10867 4.51638 R7 2.09097 0.00306 0.00000 -0.00449 -0.00429 2.08668 R8 2.06877 0.00203 0.00000 0.02434 0.02602 2.09479 R9 3.24074 -0.01335 0.00000 0.15454 0.15283 3.39357 R10 3.76294 0.00474 0.00000 0.13644 0.13783 3.90077 R11 4.77476 0.02198 0.00000 -0.03664 -0.03847 4.73629 R12 2.09375 0.00114 0.00000 0.00079 0.00085 2.09460 R13 2.09019 0.00089 0.00000 0.00096 0.00096 2.09115 R14 2.71720 0.01720 0.00000 0.00122 0.00013 2.71733 R15 2.07602 0.00197 0.00000 0.00114 0.00114 2.07716 R16 2.56848 -0.00887 0.00000 -0.00680 -0.00758 2.56090 R17 2.08206 0.00415 0.00000 0.00209 0.00209 2.08416 R18 2.67370 0.02554 0.00000 0.01504 0.01599 2.68970 R19 2.09742 0.00122 0.00000 -0.00764 -0.00751 2.08991 R20 2.08533 0.00196 0.00000 0.00120 0.00120 2.08653 A1 2.04072 0.00041 0.00000 -0.00039 -0.00009 2.04062 A2 1.97408 -0.00319 0.00000 0.00593 0.00621 1.98029 A3 1.65326 0.00712 0.00000 0.01056 0.01002 1.66328 A4 2.07416 -0.00101 0.00000 -0.00929 -0.00998 2.06418 A5 1.64281 0.00358 0.00000 0.01195 0.01213 1.65494 A6 2.00071 -0.00418 0.00000 -0.01569 -0.01520 1.98550 A7 1.27420 -0.00567 0.00000 -0.00526 -0.00488 1.26932 A8 1.28536 0.00099 0.00000 -0.00169 -0.00220 1.28316 A9 1.95017 -0.00249 0.00000 0.02064 0.02069 1.97087 A10 2.11469 -0.00295 0.00000 -0.00897 -0.00931 2.10538 A11 2.03143 -0.00154 0.00000 -0.03773 -0.03937 1.99206 A12 2.06348 0.00128 0.00000 0.02076 0.01970 2.08318 A13 1.65181 0.00480 0.00000 -0.00024 0.00047 1.65228 A14 1.55331 0.00459 0.00000 -0.01367 -0.01392 1.53939 A15 1.40417 -0.00519 0.00000 -0.01459 -0.01578 1.38838 A16 1.17530 0.00131 0.00000 0.07079 0.07031 1.24561 A17 1.68825 0.00254 0.00000 0.00379 0.00378 1.69203 A18 1.93314 -0.00238 0.00000 -0.01728 -0.01718 1.91595 A19 1.65613 0.00823 0.00000 0.02346 0.02346 1.67959 A20 1.98268 -0.00078 0.00000 -0.00166 -0.00164 1.98104 A21 2.10383 -0.00013 0.00000 -0.00138 -0.00187 2.10196 A22 2.02168 -0.00422 0.00000 -0.00343 -0.00313 2.01855 A23 1.24748 -0.00215 0.00000 -0.00015 -0.00016 1.24732 A24 1.05822 -0.00696 0.00000 -0.00528 -0.00531 1.05290 A25 1.74852 0.00076 0.00000 -0.03086 -0.03082 1.71770 A26 1.76319 0.00147 0.00000 0.01511 0.01470 1.77789 A27 2.12571 -0.00241 0.00000 -0.01619 -0.01596 2.10975 A28 2.11694 -0.00415 0.00000 -0.01087 -0.01198 2.10496 A29 2.02503 0.00609 0.00000 0.02481 0.02557 2.05061 A30 1.86468 0.00000 0.00000 -0.01631 -0.01617 1.84852 A31 1.81208 -0.00015 0.00000 -0.05351 -0.05262 1.75946 A32 0.92339 -0.00709 0.00000 0.05613 0.05581 0.97920 A33 1.94401 0.01146 0.00000 0.03771 0.03788 1.98189 A34 2.19403 -0.00878 0.00000 -0.02683 -0.02852 2.16551 A35 2.12806 -0.00308 0.00000 -0.00942 -0.00809 2.11997 A36 1.67577 0.00811 0.00000 -0.00979 -0.01006 1.66572 A37 1.64592 0.00338 0.00000 -0.02375 -0.02341 1.62251 A38 1.91910 -0.00164 0.00000 -0.00690 -0.00742 1.91168 A39 2.11572 0.00061 0.00000 0.03639 0.03636 2.15208 A40 2.02367 -0.00487 0.00000 -0.01119 -0.01142 2.01225 A41 1.99067 -0.00133 0.00000 0.00058 0.00017 1.99084 A42 1.40612 -0.00307 0.00000 0.00765 0.00698 1.41310 D1 2.15007 0.00775 0.00000 0.01043 0.01057 2.16064 D2 -1.62681 0.00194 0.00000 0.00167 0.00139 -1.62542 D3 -2.32649 -0.00945 0.00000 0.00251 0.00286 -2.32362 D4 1.48780 -0.00253 0.00000 0.00590 0.00624 1.49404 D5 0.23756 -0.00034 0.00000 -0.05018 -0.04922 0.18834 D6 -2.32350 0.00621 0.00000 -0.11266 -0.11209 -2.43559 D7 2.10792 0.00320 0.00000 -0.05875 -0.05839 2.04953 D8 2.73063 -0.00573 0.00000 -0.05547 -0.05451 2.67612 D9 0.16957 0.00081 0.00000 -0.11795 -0.11738 0.05219 D10 -1.68220 -0.00220 0.00000 -0.06404 -0.06368 -1.74587 D11 -1.63180 -0.00481 0.00000 -0.05776 -0.05648 -1.68828 D12 2.09032 0.00173 0.00000 -0.12024 -0.11935 1.97097 D13 0.23856 -0.00127 0.00000 -0.06633 -0.06565 0.17291 D14 -0.95431 -0.00006 0.00000 -0.00066 -0.00051 -0.95482 D15 1.11240 -0.00048 0.00000 -0.00651 -0.00627 1.10613 D16 -3.07622 -0.00194 0.00000 -0.00439 -0.00403 -3.08025 D17 -3.00479 -0.00182 0.00000 -0.00313 -0.00346 -3.00825 D18 -0.93808 -0.00225 0.00000 -0.00898 -0.00921 -0.94730 D19 1.15648 -0.00370 0.00000 -0.00686 -0.00697 1.14951 D20 1.10702 -0.00113 0.00000 0.00681 0.00702 1.11404 D21 -3.10946 -0.00155 0.00000 0.00096 0.00127 -3.10819 D22 -1.01489 -0.00300 0.00000 0.00308 0.00351 -1.01139 D23 -0.76293 0.00372 0.00000 -0.00016 -0.00023 -0.76316 D24 0.88121 -0.00815 0.00000 -0.00981 -0.00987 0.87134 D25 2.99088 -0.01046 0.00000 -0.01091 -0.01026 2.98061 D26 -1.21038 -0.00326 0.00000 0.01031 0.01136 -1.19902 D27 1.79405 -0.00057 0.00000 -0.05463 -0.05518 1.73887 D28 -1.90931 -0.00841 0.00000 -0.00510 -0.00384 -1.91315 D29 -0.31483 -0.00047 0.00000 -0.01885 -0.01773 -0.33257 D30 -1.45846 0.00212 0.00000 0.04153 0.04112 -1.41734 D31 2.29970 0.01039 0.00000 -0.02391 -0.02517 2.27454 D32 0.64634 0.00243 0.00000 -0.01685 -0.01844 0.62790 D33 0.66852 0.00400 0.00000 0.08199 0.08267 0.75120 D34 -1.46162 0.00155 0.00000 0.05055 0.05095 -1.41067 D35 2.77025 0.00194 0.00000 0.06246 0.06287 2.83312 D36 2.71179 0.00344 0.00000 0.09295 0.09363 2.80542 D37 0.58165 0.00098 0.00000 0.06151 0.06190 0.64355 D38 -1.46967 0.00137 0.00000 0.07342 0.07382 -1.39584 D39 -1.50768 0.00521 0.00000 0.11265 0.11230 -1.39538 D40 2.64537 0.00276 0.00000 0.08121 0.08057 2.72594 D41 0.59405 0.00315 0.00000 0.09312 0.09249 0.68654 D42 0.50456 -0.00174 0.00000 0.05962 0.05994 0.56450 D43 0.98049 0.00118 0.00000 0.02296 0.02305 1.00355 D44 3.03694 0.01409 0.00000 0.03327 0.03518 3.07212 D45 -1.15561 0.01138 0.00000 0.05208 0.05278 -1.10283 D46 -1.56462 0.00071 0.00000 0.00841 0.00850 -1.55612 D47 2.20382 0.01037 0.00000 0.01988 0.02002 2.22384 D48 -1.97933 0.00268 0.00000 0.04826 0.04804 -1.93129 D49 0.96648 0.00038 0.00000 0.03688 0.03677 1.00324 D50 -2.27786 -0.00760 0.00000 -0.00500 -0.00511 -2.28297 D51 2.54492 -0.00537 0.00000 0.02960 0.02944 2.57436 D52 -0.79246 -0.00768 0.00000 0.01822 0.01816 -0.77429 D53 1.50376 0.00107 0.00000 0.00610 0.00613 1.50989 D54 0.04336 0.00330 0.00000 0.04071 0.04068 0.08404 D55 2.98917 0.00099 0.00000 0.02932 0.02940 3.01857 D56 0.14555 0.00143 0.00000 -0.04106 -0.04082 0.10473 D57 -1.82221 -0.00403 0.00000 0.01258 0.01239 -1.80982 D58 1.12379 -0.00629 0.00000 0.02077 0.01973 1.14351 D59 -0.94014 0.00833 0.00000 -0.04478 -0.04403 -0.98417 D60 -2.90791 0.00287 0.00000 0.00886 0.00918 -2.89872 D61 0.03809 0.00061 0.00000 0.01705 0.01652 0.05460 D62 2.01639 0.00532 0.00000 -0.05967 -0.05921 1.95718 D63 0.04862 -0.00015 0.00000 -0.00603 -0.00599 0.04263 D64 2.99462 -0.00240 0.00000 0.00216 0.00134 2.99596 D65 0.57284 0.00096 0.00000 -0.01958 -0.02083 0.55201 D66 2.29634 0.01019 0.00000 -0.04664 -0.04853 2.24781 D67 -1.44571 -0.00021 0.00000 -0.00183 -0.00260 -1.44830 D68 -0.90155 -0.00069 0.00000 -0.06225 -0.06151 -0.96306 D69 0.82196 0.00854 0.00000 -0.08931 -0.08922 0.73274 D70 -2.92009 -0.00186 0.00000 -0.04450 -0.04328 -2.96338 D71 2.02516 -0.00178 0.00000 -0.04873 -0.04915 1.97602 D72 -2.53452 0.00746 0.00000 -0.07579 -0.07685 -2.61137 D73 0.00662 -0.00294 0.00000 -0.03098 -0.03092 -0.02430 D74 -0.31357 -0.00059 0.00000 -0.01747 -0.01632 -0.32989 D75 -2.05368 -0.01241 0.00000 0.00247 0.00489 -2.04879 D76 1.67795 -0.00105 0.00000 -0.03753 -0.03667 1.64127 Item Value Threshold Converged? Maximum Force 0.025545 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.176253 0.001800 NO RMS Displacement 0.037380 0.001200 NO Predicted change in Energy=-2.446645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862074 -0.995983 0.430381 2 1 0 -1.012617 -1.710570 0.443969 3 1 0 -2.776048 -1.294405 0.976407 4 6 0 -1.447021 0.400300 0.490056 5 1 0 -0.359878 0.532238 0.348577 6 1 0 -2.007073 1.130029 1.108634 7 6 0 -2.439207 -1.468947 -1.081033 8 1 0 -1.493116 -1.319009 -1.638717 9 1 0 -2.766454 -2.525358 -1.043043 10 6 0 -3.492670 -0.493266 -1.158201 11 1 0 -4.547593 -0.796085 -1.097838 12 6 0 -3.215491 0.830086 -1.066564 13 1 0 -4.107135 1.456351 -0.895905 14 6 0 -1.900597 1.363652 -0.956012 15 1 0 -1.042223 0.990278 -1.544973 16 1 0 -1.846904 2.439700 -0.714419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110134 0.000000 3 H 1.105690 1.888484 0.000000 4 C 1.457887 2.155598 2.207912 0.000000 5 H 2.144468 2.337810 3.093328 1.104221 0.000000 6 H 2.236287 3.082163 2.546898 1.108513 1.910050 7 C 1.685571 2.102183 2.092125 2.635685 3.220580 8 H 2.126415 2.172967 2.912970 2.736755 2.942904 9 H 2.308218 2.439474 2.365062 3.556792 4.132446 10 C 2.331343 3.193657 2.389963 2.774868 3.624421 11 H 3.096357 3.963522 2.772938 3.683245 4.625312 12 C 2.721601 3.686367 2.979984 2.394842 3.200916 13 H 3.579563 4.626088 3.583853 3.179990 4.055200 14 C 2.737050 3.492749 3.400871 1.795798 2.183349 15 H 2.918802 3.354303 3.818806 2.157146 2.064201 16 H 3.621424 4.388922 4.203063 2.402045 2.641896 6 7 8 9 10 6 H 0.000000 7 C 3.425793 0.000000 8 H 3.716165 1.108414 0.000000 9 H 4.309087 1.106589 1.852429 0.000000 10 C 3.159213 1.437947 2.216069 2.161029 0.000000 11 H 3.877200 2.213213 3.145763 2.483111 1.099184 12 C 2.506337 2.426598 2.812925 3.385438 1.355171 13 H 2.921458 3.372480 3.884262 4.203936 2.060916 14 C 2.080547 2.886060 2.797999 3.985182 2.454327 15 H 2.827029 2.866110 2.354761 3.947733 2.890533 16 H 2.250425 3.970233 3.886823 5.060174 3.392312 11 12 13 14 15 11 H 0.000000 12 C 2.102358 0.000000 13 H 2.303964 1.102887 0.000000 14 C 3.419234 1.423327 2.209302 0.000000 15 H 3.959626 2.231060 3.167364 1.105933 0.000000 16 H 4.232143 2.141936 2.471549 1.104142 1.854226 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 -0.819356 1.101481 -0.345487 2 1 0 -1.376345 1.859868 0.243588 3 1 0 -1.267120 0.785895 -1.305936 4 6 0 0.628036 1.262674 -0.278347 5 1 0 0.944733 1.988024 0.491636 6 1 0 1.254614 1.120731 -1.181704 7 6 0 -1.396085 -0.223715 0.521915 8 1 0 -1.089108 0.129789 1.526595 9 1 0 -2.492833 -0.303596 0.398221 10 6 0 -0.617645 -1.214547 -0.170887 11 1 0 -1.097684 -1.942398 -0.840216 12 6 0 0.734336 -1.128730 -0.206532 13 1 0 1.198410 -1.791458 -0.956057 14 6 0 1.487819 -0.126561 0.467100 15 1 0 1.263982 0.212887 1.495575 16 1 0 2.558726 -0.083352 0.201729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9089503 4.3194586 2.7732274 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 145.7983166580 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.007227 -0.002584 -0.023401 Ang= -2.82 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) = 0.776670027243E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0036 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 -0.013802619 -0.039965172 -0.045853744 2 1 0.004683543 -0.000489391 0.020652495 3 1 0.007162152 0.002656055 0.023821222 4 6 -0.006772160 0.053626049 -0.046886059 5 1 0.006129662 -0.000423762 0.018847059 6 1 0.009660681 -0.013665294 0.023434280 7 6 0.029904071 0.017948659 0.049512893 8 1 -0.006747792 -0.001334542 -0.019099281 9 1 0.001024953 -0.000677223 -0.001894974 10 6 -0.018668828 0.020936796 -0.022689862 11 1 0.000348829 -0.006401118 -0.003712306 12 6 -0.040051604 -0.010168306 -0.021269967 13 1 0.004457444 0.010758349 -0.004277655 14 6 0.028687426 -0.039049053 0.050050147 15 1 -0.008796958 0.006099803 -0.019846506 16 1 0.002781201 0.000148148 -0.000787742 ------------------------------------------------------------------- Cartesian Forces: Max 0.053626049 RMS 0.022561093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018455928 RMS 0.005281748 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 --- -0.01162 -0.00281 0.00136 0.00278 0.00602 Eigenvalues --- 0.00967 0.01254 0.01488 0.01576 0.01926 Eigenvalues --- 0.02137 0.02306 0.02374 0.02662 0.02868 Eigenvalues --- 0.03039 0.03430 0.03827 0.04106 0.04388 Eigenvalues --- 0.04842 0.05179 0.05509 0.05747 0.07472 Eigenvalues --- 0.08852 0.10100 0.10680 0.28759 0.31408 Eigenvalues --- 0.31660 0.34143 0.35290 0.36329 0.36580 Eigenvalues --- 0.37246 0.37912 0.38074 0.45209 0.52457 Eigenvalues --- 0.59261 0.683361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D8 D28 D52 1 0.31574 0.30746 0.21396 0.19877 0.18693 D75 D45 D50 D51 D44 1 0.18245 -0.16986 0.15490 0.15195 -0.15157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00528 -0.01224 -0.04878 -0.01162 2 R2 -0.00155 -0.01361 0.01976 -0.00281 3 R3 0.05759 -0.06139 -0.00206 0.00136 4 R4 -0.22307 0.31574 -0.00076 0.00278 5 R5 0.10914 -0.05136 -0.00015 0.00602 6 R6 0.19520 -0.09032 0.01130 0.00967 7 R7 0.00549 -0.00784 -0.00055 0.01254 8 R8 -0.01833 -0.02559 0.00361 0.01488 9 R9 -0.13932 0.30746 -0.00393 0.01576 10 R10 0.05839 -0.10643 -0.00080 0.01926 11 R11 0.28918 0.04814 -0.00307 0.02137 12 R12 0.00186 -0.01292 -0.00180 0.02306 13 R13 0.00239 -0.00535 -0.00129 0.02374 14 R14 0.05468 -0.05207 -0.00280 0.02662 15 R15 -0.00442 0.00509 0.00407 0.02868 16 R16 -0.03816 0.01967 0.00312 0.03039 17 R17 -0.00306 0.00678 0.00145 0.03430 18 R18 0.03884 -0.05722 -0.00407 0.03827 19 R19 0.00581 -0.01166 -0.00249 0.04106 20 R20 0.00164 -0.00597 -0.00221 0.04388 21 A1 -0.02719 0.02886 0.00098 0.04842 22 A2 -0.04467 0.03779 -0.00091 0.05179 23 A3 0.08700 -0.09238 0.00198 0.05509 24 A4 -0.03370 0.04944 -0.00126 0.05747 25 A5 0.08235 -0.06319 -0.00042 0.07472 26 A6 -0.00420 -0.02611 0.01304 0.08852 27 A7 -0.07586 0.08619 0.00725 0.10100 28 A8 -0.05898 0.06593 0.01306 0.10680 29 A9 -0.04905 0.02001 -0.00021 0.28759 30 A10 -0.01989 0.06940 0.00205 0.31408 31 A11 0.01811 0.01637 0.00257 0.31660 32 A12 -0.00257 -0.01676 0.00053 0.34143 33 A13 0.07849 -0.07372 0.00029 0.35290 34 A14 0.04520 -0.08891 0.00326 0.36329 35 A15 -0.03672 0.10305 0.00134 0.36580 36 A16 -0.08129 0.01654 0.00114 0.37246 37 A17 0.07901 -0.08067 0.00027 0.37912 38 A18 -0.02247 -0.00999 -0.00569 0.38074 39 A19 0.09760 -0.08230 0.00576 0.45209 40 A20 -0.01653 0.01427 0.01316 0.52457 41 A21 -0.05003 0.07617 0.01166 0.59261 42 A22 -0.03236 0.02141 0.00625 0.68336 43 A23 -0.06612 0.07478 0.000001000.00000 44 A24 -0.07995 0.08642 0.000001000.00000 45 A25 0.06723 -0.04759 0.000001000.00000 46 A26 -0.02354 0.00333 0.000001000.00000 47 A27 -0.00035 -0.01106 0.000001000.00000 48 A28 -0.01838 0.04381 0.000001000.00000 49 A29 0.01245 -0.02611 0.000001000.00000 50 A30 -0.01093 0.01793 0.000001000.00000 51 A31 0.09244 -0.01187 0.000001000.00000 52 A32 -0.10560 0.01773 0.000001000.00000 53 A33 0.00170 -0.03563 0.000001000.00000 54 A34 0.00217 0.05654 0.000001000.00000 55 A35 -0.00889 -0.01894 0.000001000.00000 56 A36 0.08722 -0.06747 0.000001000.00000 57 A37 0.05562 -0.08626 0.000001000.00000 58 A38 -0.00607 0.01021 0.000001000.00000 59 A39 -0.03129 0.05775 0.000001000.00000 60 A40 -0.03379 0.01350 0.000001000.00000 61 A41 -0.00984 0.00925 0.000001000.00000 62 A42 -0.01822 0.11852 0.000001000.00000 63 D1 0.13140 -0.12530 0.000001000.00000 64 D2 -0.03056 0.05744 0.000001000.00000 65 D3 -0.12945 0.15145 0.000001000.00000 66 D4 0.04445 -0.03543 0.000001000.00000 67 D5 0.07608 0.03679 0.000001000.00000 68 D6 0.21456 -0.09623 0.000001000.00000 69 D7 0.15449 -0.03314 0.000001000.00000 70 D8 -0.08575 0.21396 0.000001000.00000 71 D9 0.05273 0.08094 0.000001000.00000 72 D10 -0.00734 0.14403 0.000001000.00000 73 D11 -0.00289 0.14456 0.000001000.00000 74 D12 0.13559 0.01154 0.000001000.00000 75 D13 0.07553 0.07464 0.000001000.00000 76 D14 -0.00709 0.01397 0.000001000.00000 77 D15 0.00443 -0.01157 0.000001000.00000 78 D16 0.00762 -0.03051 0.000001000.00000 79 D17 -0.00429 0.00738 0.000001000.00000 80 D18 0.00724 -0.01816 0.000001000.00000 81 D19 0.01043 -0.03709 0.000001000.00000 82 D20 -0.01174 -0.00269 0.000001000.00000 83 D21 -0.00021 -0.02823 0.000001000.00000 84 D22 0.00298 -0.04716 0.000001000.00000 85 D23 0.06076 -0.06530 0.000001000.00000 86 D24 -0.07510 0.05714 0.000001000.00000 87 D25 -0.10075 0.05714 0.000001000.00000 88 D26 -0.07221 0.01459 0.000001000.00000 89 D27 0.09932 0.03969 0.000001000.00000 90 D28 -0.04263 0.19877 0.000001000.00000 91 D29 0.05337 0.05348 0.000001000.00000 92 D30 -0.05009 0.01135 0.000001000.00000 93 D31 0.11094 -0.14293 0.000001000.00000 94 D32 -0.00448 -0.00821 0.000001000.00000 95 D33 -0.11497 -0.07223 0.000001000.00000 96 D34 -0.10260 -0.10929 0.000001000.00000 97 D35 -0.11403 -0.08521 0.000001000.00000 98 D36 -0.12204 -0.08444 0.000001000.00000 99 D37 -0.10968 -0.12151 0.000001000.00000 100 D38 -0.12111 -0.09743 0.000001000.00000 101 D39 -0.12041 -0.10874 0.000001000.00000 102 D40 -0.10805 -0.14581 0.000001000.00000 103 D41 -0.11948 -0.12173 0.000001000.00000 104 D42 -0.12783 -0.04526 0.000001000.00000 105 D43 -0.00477 -0.11381 0.000001000.00000 106 D44 0.03262 -0.15157 0.000001000.00000 107 D45 -0.02118 -0.16986 0.000001000.00000 108 D46 -0.01362 0.04034 0.000001000.00000 109 D47 0.15039 -0.13896 0.000001000.00000 110 D48 -0.03502 0.02309 0.000001000.00000 111 D49 -0.06954 0.05806 0.000001000.00000 112 D50 -0.14220 0.15490 0.000001000.00000 113 D51 -0.17759 0.15195 0.000001000.00000 114 D52 -0.21211 0.18693 0.000001000.00000 115 D53 0.01993 -0.02617 0.000001000.00000 116 D54 -0.01547 -0.02911 0.000001000.00000 117 D55 -0.04999 0.00586 0.000001000.00000 118 D56 0.04388 0.05794 0.000001000.00000 119 D57 -0.06012 0.07821 0.000001000.00000 120 D58 -0.09070 0.08664 0.000001000.00000 121 D59 0.14875 -0.04135 0.000001000.00000 122 D60 0.04475 -0.02108 0.000001000.00000 123 D61 0.01417 -0.01265 0.000001000.00000 124 D62 0.11404 -0.00614 0.000001000.00000 125 D63 0.01004 0.01412 0.000001000.00000 126 D64 -0.02054 0.02255 0.000001000.00000 127 D65 0.01472 -0.01097 0.000001000.00000 128 D66 0.13523 -0.15050 0.000001000.00000 129 D67 -0.01657 0.01094 0.000001000.00000 130 D68 0.10708 -0.00858 0.000001000.00000 131 D69 0.22758 -0.14811 0.000001000.00000 132 D70 0.07578 0.01333 0.000001000.00000 133 D71 0.07539 -0.00031 0.000001000.00000 134 D72 0.19589 -0.13984 0.000001000.00000 135 D73 0.04410 0.02161 0.000001000.00000 136 D74 0.05549 0.05180 0.000001000.00000 137 D75 -0.08236 0.18245 0.000001000.00000 138 D76 0.07446 0.02181 0.000001000.00000 RFO step: Lambda0=4.331418394D-02 Lambda=-2.64058961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.03883673 RMS(Int)= 0.00207068 Iteration 2 RMS(Cart)= 0.00170922 RMS(Int)= 0.00098974 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00098974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09785 0.00048 0.00000 -0.00441 -0.00413 2.09372 R2 2.08945 0.00213 0.00000 -0.00183 -0.00159 2.08786 R3 2.75501 0.01153 0.00000 -0.00765 -0.00739 2.74762 R4 3.18527 -0.01568 0.00000 0.12028 0.11914 3.30440 R5 4.10631 0.00397 0.00000 0.00398 0.00450 4.11081 R6 4.51638 0.01224 0.00000 -0.00747 -0.00719 4.50918 R7 2.08668 0.00098 0.00000 0.00280 0.00309 2.08977 R8 2.09479 -0.00427 0.00000 -0.01423 -0.01237 2.08241 R9 3.39357 -0.01846 0.00000 0.05638 0.05361 3.44718 R10 3.90077 0.00096 0.00000 -0.10540 -0.10429 3.79648 R11 4.73629 0.01167 0.00000 0.17735 0.17668 4.91297 R12 2.09460 0.00080 0.00000 -0.00749 -0.00762 2.08698 R13 2.09115 0.00028 0.00000 -0.00170 -0.00170 2.08945 R14 2.71733 0.01388 0.00000 -0.00667 -0.00626 2.71106 R15 2.07716 0.00122 0.00000 0.00227 0.00227 2.07943 R16 2.56090 -0.00537 0.00000 -0.00676 -0.00684 2.55406 R17 2.08416 0.00184 0.00000 0.00215 0.00215 2.08630 R18 2.68970 0.01533 0.00000 -0.00951 -0.00882 2.68087 R19 2.08991 -0.00004 0.00000 -0.00327 -0.00314 2.08677 R20 2.08653 0.00011 0.00000 0.00010 0.00010 2.08663 A1 2.04062 -0.00059 0.00000 0.01473 0.01375 2.05438 A2 1.98029 -0.00290 0.00000 0.00442 0.00250 1.98280 A3 1.66328 0.00581 0.00000 -0.02983 -0.02968 1.63360 A4 2.06418 -0.00119 0.00000 0.02985 0.02991 2.09410 A5 1.65494 0.00403 0.00000 0.00041 0.00053 1.65548 A6 1.98550 -0.00229 0.00000 -0.04620 -0.04691 1.93859 A7 1.26932 -0.00531 0.00000 0.01879 0.01833 1.28766 A8 1.28316 -0.00087 0.00000 0.03083 0.03009 1.31325 A9 1.97087 -0.00282 0.00000 -0.01715 -0.01503 1.95584 A10 2.10538 -0.00148 0.00000 0.03190 0.03101 2.13640 A11 1.99206 -0.00110 0.00000 0.01307 0.01048 2.00254 A12 2.08318 -0.00003 0.00000 -0.01103 -0.01181 2.07137 A13 1.65228 0.00463 0.00000 -0.01302 -0.01378 1.63850 A14 1.53939 0.00506 0.00000 -0.00935 -0.00766 1.53174 A15 1.38838 -0.00510 0.00000 0.04552 0.04364 1.43202 A16 1.24561 -0.00033 0.00000 -0.04156 -0.04234 1.20327 A17 1.69203 0.00340 0.00000 -0.03479 -0.03421 1.65782 A18 1.91595 -0.00147 0.00000 -0.01603 -0.01574 1.90022 A19 1.67959 0.00627 0.00000 -0.01743 -0.01786 1.66173 A20 1.98104 -0.00066 0.00000 0.00675 0.00536 1.98640 A21 2.10196 -0.00193 0.00000 0.03683 0.03618 2.13814 A22 2.01855 -0.00262 0.00000 0.00077 0.00017 2.01872 A23 1.24732 -0.00337 0.00000 0.02325 0.02272 1.27004 A24 1.05290 -0.00623 0.00000 0.04028 0.04033 1.09323 A25 1.71770 0.00092 0.00000 -0.02797 -0.02737 1.69033 A26 1.77789 0.00083 0.00000 -0.01521 -0.01647 1.76142 A27 2.10975 -0.00133 0.00000 -0.01018 -0.00922 2.10053 A28 2.10496 -0.00420 0.00000 0.00565 0.00443 2.10938 A29 2.05061 0.00499 0.00000 0.00424 0.00441 2.05502 A30 1.84852 0.00020 0.00000 0.01944 0.01732 1.86584 A31 1.75946 0.00061 0.00000 0.01266 0.01308 1.77254 A32 0.97920 -0.00685 0.00000 -0.04545 -0.04529 0.93391 A33 1.98189 0.00892 0.00000 0.01434 0.01519 1.99708 A34 2.16551 -0.00599 0.00000 -0.00064 -0.00187 2.16365 A35 2.11997 -0.00338 0.00000 -0.01520 -0.01495 2.10503 A36 1.66572 0.00694 0.00000 0.01599 0.01630 1.68202 A37 1.62251 0.00404 0.00000 -0.02725 -0.02753 1.59497 A38 1.91168 -0.00222 0.00000 -0.00669 -0.00767 1.90401 A39 2.15208 -0.00135 0.00000 0.02265 0.02189 2.17397 A40 2.01225 -0.00270 0.00000 -0.00819 -0.00764 2.00461 A41 1.99084 -0.00076 0.00000 -0.00367 -0.00331 1.98753 A42 1.41310 -0.00424 0.00000 0.06173 0.06016 1.47326 D1 2.16064 0.00819 0.00000 -0.00894 -0.00955 2.15109 D2 -1.62542 0.00110 0.00000 0.07143 0.07166 -1.55376 D3 -2.32362 -0.00938 0.00000 0.05470 0.05506 -2.26856 D4 1.49404 -0.00133 0.00000 -0.01975 -0.02074 1.47330 D5 0.18834 0.00006 0.00000 0.05940 0.05933 0.24767 D6 -2.43559 0.00841 0.00000 0.05674 0.05599 -2.37959 D7 2.04953 0.00347 0.00000 0.04062 0.03932 2.08885 D8 2.67612 -0.00690 0.00000 0.13478 0.13585 2.81197 D9 0.05219 0.00145 0.00000 0.13212 0.13251 0.18470 D10 -1.74587 -0.00349 0.00000 0.11600 0.11584 -1.63004 D11 -1.68828 -0.00407 0.00000 0.12131 0.12095 -1.56733 D12 1.97097 0.00428 0.00000 0.11865 0.11761 2.08858 D13 0.17291 -0.00066 0.00000 0.10253 0.10093 0.27384 D14 -0.95482 -0.00102 0.00000 -0.02001 -0.02039 -0.97521 D15 1.10613 -0.00064 0.00000 -0.03422 -0.03466 1.07148 D16 -3.08025 -0.00105 0.00000 -0.04708 -0.04768 -3.12793 D17 -3.00825 -0.00185 0.00000 -0.03072 -0.03032 -3.03857 D18 -0.94730 -0.00147 0.00000 -0.04493 -0.04458 -0.99188 D19 1.14951 -0.00188 0.00000 -0.05779 -0.05761 1.09190 D20 1.11404 -0.00193 0.00000 -0.04734 -0.04695 1.06708 D21 -3.10819 -0.00154 0.00000 -0.06155 -0.06122 3.11377 D22 -1.01139 -0.00196 0.00000 -0.07442 -0.07425 -1.08563 D23 -0.76316 0.00320 0.00000 -0.04239 -0.04270 -0.80585 D24 0.87134 -0.00677 0.00000 -0.01983 -0.02108 0.85027 D25 2.98061 -0.00779 0.00000 -0.02235 -0.02333 2.95728 D26 -1.19902 -0.00193 0.00000 -0.03160 -0.03169 -1.23071 D27 1.73887 -0.00079 0.00000 0.05117 0.05089 1.78976 D28 -1.91315 -0.00948 0.00000 0.06784 0.06815 -1.84500 D29 -0.33257 -0.00106 0.00000 0.04879 0.05084 -0.28173 D30 -1.41734 0.00007 0.00000 -0.02451 -0.02550 -1.44284 D31 2.27454 0.00978 0.00000 -0.02673 -0.02930 2.24524 D32 0.62790 0.00163 0.00000 -0.00642 -0.00928 0.61862 D33 0.75120 0.00311 0.00000 -0.07645 -0.07739 0.67381 D34 -1.41067 0.00300 0.00000 -0.09733 -0.09728 -1.50795 D35 2.83312 0.00264 0.00000 -0.08020 -0.08076 2.75237 D36 2.80542 0.00206 0.00000 -0.09893 -0.09881 2.70660 D37 0.64355 0.00195 0.00000 -0.11980 -0.11871 0.52484 D38 -1.39584 0.00159 0.00000 -0.10268 -0.10218 -1.49802 D39 -1.39538 0.00246 0.00000 -0.11083 -0.11117 -1.50656 D40 2.72594 0.00235 0.00000 -0.13171 -0.13107 2.59487 D41 0.68654 0.00199 0.00000 -0.11459 -0.11454 0.57200 D42 0.56450 -0.00130 0.00000 -0.08348 -0.08606 0.47844 D43 1.00355 0.00128 0.00000 -0.09182 -0.09316 0.91039 D44 3.07212 0.01146 0.00000 -0.06332 -0.06357 3.00856 D45 -1.10283 0.00816 0.00000 -0.08220 -0.08297 -1.18580 D46 -1.55612 0.00036 0.00000 0.03767 0.03718 -1.51893 D47 2.22384 0.00936 0.00000 -0.03045 -0.03238 2.19146 D48 -1.93129 0.00180 0.00000 0.02967 0.02930 -1.90199 D49 1.00324 -0.00066 0.00000 0.02854 0.02764 1.03088 D50 -2.28297 -0.00785 0.00000 0.07000 0.07069 -2.21228 D51 2.57436 -0.00568 0.00000 0.07305 0.07373 2.64809 D52 -0.77429 -0.00813 0.00000 0.07192 0.07207 -0.70222 D53 1.50989 0.00065 0.00000 -0.00193 -0.00216 1.50773 D54 0.08404 0.00282 0.00000 0.00112 0.00088 0.08491 D55 3.01857 0.00037 0.00000 -0.00001 -0.00078 3.01779 D56 0.10473 0.00144 0.00000 0.08119 0.08129 0.18603 D57 -1.80982 -0.00348 0.00000 0.04864 0.04817 -1.76165 D58 1.14351 -0.00632 0.00000 0.03828 0.03728 1.18079 D59 -0.98417 0.00793 0.00000 0.04320 0.04389 -0.94029 D60 -2.89872 0.00301 0.00000 0.01065 0.01076 -2.88797 D61 0.05460 0.00017 0.00000 0.00028 -0.00012 0.05448 D62 1.95718 0.00487 0.00000 0.04042 0.04069 1.99787 D63 0.04263 -0.00005 0.00000 0.00787 0.00756 0.05020 D64 2.99596 -0.00289 0.00000 -0.00250 -0.00332 2.99264 D65 0.55201 -0.00011 0.00000 0.00348 0.00156 0.55358 D66 2.24781 0.00921 0.00000 -0.01467 -0.01677 2.23104 D67 -1.44830 -0.00059 0.00000 0.00481 0.00374 -1.44456 D68 -0.96306 0.00026 0.00000 0.00828 0.00810 -0.95495 D69 0.73274 0.00958 0.00000 -0.00987 -0.01023 0.72251 D70 -2.96338 -0.00022 0.00000 0.00961 0.01028 -2.95309 D71 1.97602 -0.00158 0.00000 0.00030 -0.00023 1.97579 D72 -2.61137 0.00774 0.00000 -0.01785 -0.01856 -2.62994 D73 -0.02430 -0.00206 0.00000 0.00163 0.00195 -0.02235 D74 -0.32989 -0.00107 0.00000 0.04797 0.04974 -0.28015 D75 -2.04879 -0.01194 0.00000 0.04360 0.04578 -2.00300 D76 1.64127 -0.00170 0.00000 0.02575 0.02677 1.66805 Item Value Threshold Converged? Maximum Force 0.018456 0.000450 NO RMS Force 0.005282 0.000300 NO Maximum Displacement 0.229140 0.001800 NO RMS Displacement 0.038776 0.001200 NO Predicted change in Energy= 8.747806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885011 -0.990300 0.482383 2 1 0 -1.063670 -1.733717 0.499164 3 1 0 -2.830987 -1.258463 0.986279 4 6 0 -1.422830 0.388242 0.490496 5 1 0 -0.343960 0.465974 0.260457 6 1 0 -1.885817 1.162628 1.123187 7 6 0 -2.427568 -1.462149 -1.111556 8 1 0 -1.449059 -1.301106 -1.597609 9 1 0 -2.742873 -2.521544 -1.083016 10 6 0 -3.489188 -0.499493 -1.178087 11 1 0 -4.538822 -0.824200 -1.117413 12 6 0 -3.232864 0.823473 -1.074439 13 1 0 -4.123822 1.447724 -0.886365 14 6 0 -1.929451 1.371732 -0.959910 15 1 0 -1.051865 1.026253 -1.534282 16 1 0 -1.898312 2.443956 -0.697971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107950 0.000000 3 H 1.104850 1.893821 0.000000 4 C 1.453979 2.152158 2.222688 0.000000 5 H 2.131859 2.326714 3.112202 1.105857 0.000000 6 H 2.246270 3.074759 2.602647 1.101966 1.899198 7 C 1.748615 2.128001 2.145961 2.645755 3.153015 8 H 2.147794 2.175347 2.930532 2.686032 2.792171 9 H 2.351831 2.437968 2.425927 3.561644 4.060168 10 C 2.360389 3.196814 2.386157 2.800371 3.590821 11 H 3.103167 3.939191 2.744231 3.710093 4.599993 12 C 2.744116 3.704166 2.956775 2.432009 3.202424 13 H 3.581858 4.626639 3.535770 3.211480 4.070183 14 C 2.767920 3.538685 3.393869 1.824170 2.196242 15 H 2.971120 3.428188 3.839066 2.155087 2.009013 16 H 3.631463 4.425236 4.173067 2.421672 2.692027 6 7 8 9 10 6 H 0.000000 7 C 3.489560 0.000000 8 H 3.696414 1.104384 0.000000 9 H 4.378927 1.105689 1.851548 0.000000 10 C 3.260262 1.434632 2.231750 2.157479 0.000000 11 H 4.000776 2.205539 3.163015 2.471355 1.100384 12 C 2.599831 2.423623 2.823031 3.380726 1.351549 13 H 3.021299 3.375700 3.900806 4.207230 2.068699 14 C 2.094021 2.881319 2.789534 3.979248 2.445785 15 H 2.788587 2.874613 2.361857 3.956010 2.897468 16 H 2.226786 3.963436 3.877714 5.051509 3.380132 11 12 13 14 15 11 H 0.000000 12 C 2.102902 0.000000 13 H 2.321045 1.104023 0.000000 14 C 3.414050 1.418658 2.196917 0.000000 15 H 3.969486 2.238153 3.167704 1.104272 0.000000 16 H 4.222448 2.132774 2.445581 1.104195 1.850884 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 -0.830306 1.113265 -0.386169 2 1 0 -1.431074 1.840708 0.194741 3 1 0 -1.247782 0.749600 -1.342284 4 6 0 0.604844 1.297605 -0.243278 5 1 0 0.855983 1.960754 0.605299 6 1 0 1.294357 1.253020 -1.101714 7 6 0 -1.384241 -0.257263 0.547889 8 1 0 -1.067207 0.155868 1.521786 9 1 0 -2.480677 -0.346439 0.436420 10 6 0 -0.606004 -1.226350 -0.168621 11 1 0 -1.096196 -1.944560 -0.842960 12 6 0 0.741036 -1.130504 -0.223209 13 1 0 1.213016 -1.765241 -0.993411 14 6 0 1.492945 -0.135571 0.453053 15 1 0 1.293772 0.207710 1.483541 16 1 0 2.556174 -0.078509 0.160594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7938663 4.3158178 2.7479122 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 145.4322779891 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005062 -0.000361 -0.005737 Ang= -0.88 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) = 0.879044627871E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0041 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 -0.015532914 -0.034134292 -0.053275303 2 1 0.003465998 -0.001161785 0.020806898 3 1 0.007716977 0.003363055 0.021141385 4 6 -0.006725871 0.046941683 -0.045019003 5 1 0.006902013 0.000137654 0.018055258 6 1 0.007042274 -0.012252720 0.023362460 7 6 0.025334022 0.014436491 0.057358739 8 1 -0.005891727 0.000440250 -0.020263760 9 1 0.001402555 -0.000298349 -0.001783905 10 6 -0.016029065 0.012498604 -0.021948728 11 1 0.000768241 -0.005729809 -0.003689449 12 6 -0.035563209 -0.004797221 -0.017491967 13 1 0.003851585 0.009051432 -0.004536710 14 6 0.029239825 -0.034413716 0.048954378 15 1 -0.009279951 0.005492006 -0.021066470 16 1 0.003299247 0.000426714 -0.000603823 ------------------------------------------------------------------- Cartesian Forces: Max 0.057358739 RMS 0.021820649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018089468 RMS 0.004974159 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00748 -0.00140 0.00067 0.00441 0.00653 Eigenvalues --- 0.00921 0.01252 0.01481 0.01578 0.01956 Eigenvalues --- 0.02178 0.02348 0.02403 0.02650 0.02864 Eigenvalues --- 0.03046 0.03452 0.03852 0.04101 0.04388 Eigenvalues --- 0.04875 0.05305 0.05584 0.05813 0.07500 Eigenvalues --- 0.08875 0.10077 0.10593 0.29007 0.31406 Eigenvalues --- 0.31680 0.34430 0.35382 0.36444 0.36686 Eigenvalues --- 0.37266 0.37929 0.38271 0.45393 0.52441 Eigenvalues --- 0.59788 0.686061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D72 D75 D69 1 0.44638 -0.25864 -0.25660 0.24091 -0.23129 D28 D31 D45 D44 D51 1 0.22828 -0.20838 -0.17077 -0.15122 0.14999 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00366 -0.00202 -0.04244 -0.00748 2 R2 -0.00112 -0.00837 0.01659 -0.00140 3 R3 0.05483 -0.05406 0.01533 0.00067 4 R4 -0.18792 0.05636 0.01145 0.00441 5 R5 0.10413 -0.06432 0.01011 0.00653 6 R6 0.18745 -0.06054 0.00982 0.00921 7 R7 0.00465 -0.01324 -0.00090 0.01252 8 R8 -0.02005 -0.02767 0.00394 0.01481 9 R9 -0.12651 0.44638 -0.00257 0.01578 10 R10 0.04137 -0.08595 -0.00180 0.01956 11 R11 0.31006 -0.05400 -0.00635 0.02178 12 R12 0.00047 -0.00314 -0.00147 0.02348 13 R13 0.00179 -0.00242 -0.00302 0.02403 14 R14 0.05017 -0.01945 -0.00612 0.02650 15 R15 -0.00395 0.00050 0.00476 0.02864 16 R16 -0.03872 0.02685 0.00626 0.03046 17 R17 -0.00272 0.00823 -0.00111 0.03452 18 R18 0.03799 -0.04583 0.00051 0.03852 19 R19 0.00509 -0.02007 -0.00170 0.04101 20 R20 0.00144 -0.01225 -0.00069 0.04388 21 A1 -0.01783 0.00110 -0.00053 0.04875 22 A2 -0.03829 0.01906 -0.00311 0.05305 23 A3 0.07699 -0.04023 -0.00539 0.05584 24 A4 -0.02439 0.01538 0.00410 0.05813 25 A5 0.07839 -0.01879 0.00021 0.07500 26 A6 -0.01312 -0.00557 0.00764 0.08875 27 A7 -0.06832 0.02319 0.00591 0.10077 28 A8 -0.05178 0.02483 0.00982 0.10593 29 A9 -0.04762 0.04171 -0.00015 0.29007 30 A10 -0.01350 0.09977 0.00181 0.31406 31 A11 0.01554 -0.00882 0.00033 0.31680 32 A12 -0.00495 -0.02331 0.00001 0.34430 33 A13 0.07310 -0.11165 -0.00095 0.35382 34 A14 0.04424 -0.12190 0.00108 0.36444 35 A15 -0.03283 0.11607 -0.00002 0.36686 36 A16 -0.08850 0.07755 0.00090 0.37266 37 A17 0.06695 -0.03291 -0.00092 0.37929 38 A18 -0.02378 -0.01105 -0.00383 0.38271 39 A19 0.08847 -0.01840 0.00278 0.45393 40 A20 -0.01125 0.00453 0.00909 0.52441 41 A21 -0.03566 0.01521 0.01132 0.59788 42 A22 -0.02875 0.01521 0.01030 0.68606 43 A23 -0.05732 0.01691 0.000001000.00000 44 A24 -0.07015 0.02369 0.000001000.00000 45 A25 0.06262 -0.09138 0.000001000.00000 46 A26 -0.02603 0.05384 0.000001000.00000 47 A27 -0.00481 -0.01526 0.000001000.00000 48 A28 -0.01408 0.00554 0.000001000.00000 49 A29 0.01296 0.00724 0.000001000.00000 50 A30 -0.00973 -0.02642 0.000001000.00000 51 A31 0.09263 -0.05512 0.000001000.00000 52 A32 -0.11024 0.07010 0.000001000.00000 53 A33 0.00500 -0.01744 0.000001000.00000 54 A34 0.00220 0.05097 0.000001000.00000 55 A35 -0.01237 -0.03737 0.000001000.00000 56 A36 0.08682 -0.11155 0.000001000.00000 57 A37 0.04532 -0.12903 0.000001000.00000 58 A38 -0.00746 0.00780 0.000001000.00000 59 A39 -0.02546 0.07095 0.000001000.00000 60 A40 -0.03241 0.03254 0.000001000.00000 61 A41 -0.00800 0.02071 0.000001000.00000 62 A42 -0.00953 0.14103 0.000001000.00000 63 D1 0.12630 -0.03066 0.000001000.00000 64 D2 -0.01606 0.03383 0.000001000.00000 65 D3 -0.11541 0.06261 0.000001000.00000 66 D4 0.04073 -0.00692 0.000001000.00000 67 D5 0.08885 0.07491 0.000001000.00000 68 D6 0.22200 -0.14998 0.000001000.00000 69 D7 0.15918 -0.04263 0.000001000.00000 70 D8 -0.05491 0.13602 0.000001000.00000 71 D9 0.07824 -0.08887 0.000001000.00000 72 D10 0.01542 0.01848 0.000001000.00000 73 D11 0.02278 0.11671 0.000001000.00000 74 D12 0.15593 -0.10818 0.000001000.00000 75 D13 0.09311 -0.00083 0.000001000.00000 76 D14 -0.01056 -0.02201 0.000001000.00000 77 D15 -0.00061 -0.03423 0.000001000.00000 78 D16 0.00002 -0.02898 0.000001000.00000 79 D17 -0.01172 -0.01568 0.000001000.00000 80 D18 -0.00177 -0.02790 0.000001000.00000 81 D19 -0.00114 -0.02266 0.000001000.00000 82 D20 -0.02058 -0.02114 0.000001000.00000 83 D21 -0.01064 -0.03336 0.000001000.00000 84 D22 -0.01000 -0.02811 0.000001000.00000 85 D23 0.05008 -0.04274 0.000001000.00000 86 D24 -0.07268 0.00364 0.000001000.00000 87 D25 -0.09961 0.03077 0.000001000.00000 88 D26 -0.07422 0.02513 0.000001000.00000 89 D27 0.10577 -0.02653 0.000001000.00000 90 D28 -0.02403 0.22828 0.000001000.00000 91 D29 0.06612 0.02659 0.000001000.00000 92 D30 -0.05690 0.05176 0.000001000.00000 93 D31 0.09653 -0.20838 0.000001000.00000 94 D32 -0.01099 -0.01478 0.000001000.00000 95 D33 -0.12929 0.00311 0.000001000.00000 96 D34 -0.11983 -0.03689 0.000001000.00000 97 D35 -0.12773 -0.00953 0.000001000.00000 98 D36 -0.13886 -0.01316 0.000001000.00000 99 D37 -0.12940 -0.05316 0.000001000.00000 100 D38 -0.13730 -0.02580 0.000001000.00000 101 D39 -0.14189 -0.04250 0.000001000.00000 102 D40 -0.13243 -0.08250 0.000001000.00000 103 D41 -0.14033 -0.05514 0.000001000.00000 104 D42 -0.14087 0.02126 0.000001000.00000 105 D43 -0.02399 -0.09475 0.000001000.00000 106 D44 0.02121 -0.15122 0.000001000.00000 107 D45 -0.04189 -0.17077 0.000001000.00000 108 D46 -0.00630 0.04141 0.000001000.00000 109 D47 0.14188 -0.02769 0.000001000.00000 110 D48 -0.03124 0.10128 0.000001000.00000 111 D49 -0.06319 0.08808 0.000001000.00000 112 D50 -0.12512 0.05547 0.000001000.00000 113 D51 -0.16314 0.14999 0.000001000.00000 114 D52 -0.19509 0.13680 0.000001000.00000 115 D53 0.02045 -0.01164 0.000001000.00000 116 D54 -0.01757 0.08288 0.000001000.00000 117 D55 -0.04952 0.06969 0.000001000.00000 118 D56 0.05650 0.00553 0.000001000.00000 119 D57 -0.05215 0.09711 0.000001000.00000 120 D58 -0.08275 0.07039 0.000001000.00000 121 D59 0.15220 -0.05241 0.000001000.00000 122 D60 0.04355 0.03917 0.000001000.00000 123 D61 0.01295 0.01245 0.000001000.00000 124 D62 0.11910 -0.06788 0.000001000.00000 125 D63 0.01045 0.02370 0.000001000.00000 126 D64 -0.02015 -0.00303 0.000001000.00000 127 D65 0.01215 -0.03472 0.000001000.00000 128 D66 0.12427 -0.25864 0.000001000.00000 129 D67 -0.01705 0.00789 0.000001000.00000 130 D68 0.10736 -0.00737 0.000001000.00000 131 D69 0.21948 -0.23129 0.000001000.00000 132 D70 0.07816 0.03524 0.000001000.00000 133 D71 0.07697 -0.03268 0.000001000.00000 134 D72 0.18908 -0.25660 0.000001000.00000 135 D73 0.04776 0.00994 0.000001000.00000 136 D74 0.06795 0.02352 0.000001000.00000 137 D75 -0.06651 0.24091 0.000001000.00000 138 D76 0.08006 -0.02632 0.000001000.00000 RFO step: Lambda0=3.885788610D-02 Lambda=-3.12595065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03188244 RMS(Int)= 0.00137029 Iteration 2 RMS(Cart)= 0.00099462 RMS(Int)= 0.00076771 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00076771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09372 0.00052 0.00000 0.00602 0.00578 2.09950 R2 2.08786 0.00104 0.00000 0.00513 0.00565 2.09351 R3 2.74762 0.01017 0.00000 -0.00071 -0.00158 2.74604 R4 3.30440 -0.01809 0.00000 -0.14814 -0.14910 3.15530 R5 4.11081 0.00231 0.00000 0.02283 0.02410 4.13491 R6 4.50918 0.00777 0.00000 0.01001 0.00991 4.51909 R7 2.08977 0.00119 0.00000 -0.00404 -0.00385 2.08592 R8 2.08241 -0.00263 0.00000 -0.01066 -0.01029 2.07212 R9 3.44718 -0.01727 0.00000 0.16608 0.16482 3.61200 R10 3.79648 0.00108 0.00000 -0.04052 -0.04045 3.75603 R11 4.91297 0.00982 0.00000 0.02249 0.02283 4.93580 R12 2.08698 0.00146 0.00000 0.00328 0.00264 2.08962 R13 2.08945 -0.00016 0.00000 0.00208 0.00208 2.09153 R14 2.71106 0.01109 0.00000 0.02032 0.02110 2.73217 R15 2.07943 0.00075 0.00000 -0.00306 -0.00306 2.07637 R16 2.55406 -0.00015 0.00000 0.00172 0.00258 2.55664 R17 2.08630 0.00124 0.00000 0.00198 0.00198 2.08828 R18 2.68087 0.01523 0.00000 -0.00353 -0.00397 2.67690 R19 2.08677 0.00034 0.00000 -0.00858 -0.00871 2.07806 R20 2.08663 0.00036 0.00000 -0.00503 -0.00503 2.08159 A1 2.05438 -0.00081 0.00000 -0.01472 -0.01635 2.03803 A2 1.98280 -0.00283 0.00000 -0.00777 -0.00739 1.97540 A3 1.63360 0.00541 0.00000 0.02924 0.02944 1.66304 A4 2.09410 -0.00118 0.00000 -0.01167 -0.01201 2.08209 A5 1.65548 0.00367 0.00000 0.04655 0.04702 1.70250 A6 1.93859 -0.00046 0.00000 -0.01680 -0.01768 1.92091 A7 1.28766 -0.00543 0.00000 -0.05190 -0.05185 1.23581 A8 1.31325 -0.00125 0.00000 -0.01655 -0.01683 1.29642 A9 1.95584 -0.00253 0.00000 0.00817 0.00748 1.96332 A10 2.13640 -0.00201 0.00000 0.04078 0.04017 2.17656 A11 2.00254 -0.00014 0.00000 -0.01299 -0.01329 1.98925 A12 2.07137 0.00032 0.00000 -0.00613 -0.00873 2.06265 A13 1.63850 0.00390 0.00000 -0.03798 -0.03836 1.60014 A14 1.53174 0.00478 0.00000 -0.03621 -0.03549 1.49624 A15 1.43202 -0.00449 0.00000 0.04087 0.04087 1.47289 A16 1.20327 -0.00107 0.00000 0.02454 0.02415 1.22742 A17 1.65782 0.00340 0.00000 0.02414 0.02505 1.68288 A18 1.90022 -0.00096 0.00000 -0.00763 -0.00832 1.89189 A19 1.66173 0.00576 0.00000 0.04021 0.04038 1.70211 A20 1.98640 -0.00014 0.00000 -0.00265 -0.00306 1.98334 A21 2.13814 -0.00279 0.00000 -0.02819 -0.02920 2.10894 A22 2.01872 -0.00181 0.00000 -0.00265 -0.00308 2.01564 A23 1.27004 -0.00402 0.00000 -0.04587 -0.04642 1.22362 A24 1.09323 -0.00624 0.00000 -0.02111 -0.02126 1.07197 A25 1.69033 0.00118 0.00000 -0.05480 -0.05422 1.63610 A26 1.76142 0.00045 0.00000 0.02758 0.02739 1.78881 A27 2.10053 -0.00138 0.00000 -0.00656 -0.00811 2.09241 A28 2.10938 -0.00376 0.00000 -0.02957 -0.02891 2.08047 A29 2.05502 0.00451 0.00000 0.02790 0.02771 2.08273 A30 1.86584 -0.00072 0.00000 -0.02334 -0.02381 1.84203 A31 1.77254 0.00046 0.00000 -0.02447 -0.02382 1.74871 A32 0.93391 -0.00547 0.00000 0.01917 0.01927 0.95318 A33 1.99708 0.00718 0.00000 0.01606 0.01536 2.01244 A34 2.16365 -0.00521 0.00000 -0.00368 -0.00354 2.16010 A35 2.10503 -0.00246 0.00000 -0.01675 -0.01647 2.08856 A36 1.68202 0.00522 0.00000 -0.03120 -0.03062 1.65140 A37 1.59497 0.00418 0.00000 -0.05417 -0.05334 1.54163 A38 1.90401 -0.00139 0.00000 -0.00343 -0.00332 1.90070 A39 2.17397 -0.00182 0.00000 0.02782 0.02473 2.19870 A40 2.00461 -0.00165 0.00000 0.01206 0.01138 2.01599 A41 1.98753 -0.00081 0.00000 0.00718 0.00587 1.99340 A42 1.47326 -0.00452 0.00000 0.06011 0.05996 1.53322 D1 2.15109 0.00833 0.00000 0.09151 0.09078 2.24187 D2 -1.55376 -0.00012 0.00000 0.03087 0.03119 -1.52257 D3 -2.26856 -0.00910 0.00000 -0.04697 -0.04545 -2.31401 D4 1.47330 0.00044 0.00000 0.01648 0.01652 1.48982 D5 0.24767 0.00093 0.00000 0.08879 0.08897 0.33664 D6 -2.37959 0.00920 0.00000 0.00697 0.00572 -2.37387 D7 2.08885 0.00415 0.00000 0.03978 0.03924 2.12810 D8 2.81197 -0.00762 0.00000 0.02560 0.02626 2.83823 D9 0.18470 0.00064 0.00000 -0.05622 -0.05699 0.12772 D10 -1.63004 -0.00440 0.00000 -0.02342 -0.02346 -1.65350 D11 -1.56733 -0.00390 0.00000 0.06673 0.06700 -1.50033 D12 2.08858 0.00437 0.00000 -0.01508 -0.01625 2.07233 D13 0.27384 -0.00067 0.00000 0.01772 0.01728 0.29112 D14 -0.97521 -0.00204 0.00000 -0.06223 -0.06165 -1.03686 D15 1.07148 -0.00099 0.00000 -0.05685 -0.05657 1.01490 D16 -3.12793 -0.00071 0.00000 -0.04418 -0.04438 3.11087 D17 -3.03857 -0.00235 0.00000 -0.05660 -0.05674 -3.09531 D18 -0.99188 -0.00130 0.00000 -0.05122 -0.05166 -1.04354 D19 1.09190 -0.00102 0.00000 -0.03855 -0.03947 1.05243 D20 1.06708 -0.00277 0.00000 -0.06171 -0.06117 1.00591 D21 3.11377 -0.00173 0.00000 -0.05633 -0.05609 3.05768 D22 -1.08563 -0.00145 0.00000 -0.04366 -0.04390 -1.12954 D23 -0.80585 0.00257 0.00000 -0.01788 -0.01526 -0.82111 D24 0.85027 -0.00570 0.00000 -0.06765 -0.06763 0.78264 D25 2.95728 -0.00685 0.00000 -0.04250 -0.04170 2.91559 D26 -1.23071 -0.00167 0.00000 -0.02236 -0.02240 -1.25311 D27 1.78976 -0.00025 0.00000 -0.01890 -0.01904 1.77072 D28 -1.84500 -0.00889 0.00000 0.07464 0.07383 -1.77117 D29 -0.28173 -0.00128 0.00000 0.01215 0.01248 -0.26924 D30 -1.44284 -0.00019 0.00000 0.02147 0.02277 -1.42007 D31 2.24524 0.00945 0.00000 -0.07067 -0.07036 2.17488 D32 0.61862 0.00239 0.00000 -0.00766 -0.00789 0.61072 D33 0.67381 0.00249 0.00000 0.00639 0.00645 0.68026 D34 -1.50795 0.00313 0.00000 -0.01010 -0.01025 -1.51821 D35 2.75237 0.00262 0.00000 0.00433 0.00428 2.75665 D36 2.70660 0.00170 0.00000 -0.00908 -0.00898 2.69763 D37 0.52484 0.00234 0.00000 -0.02556 -0.02568 0.49916 D38 -1.49802 0.00182 0.00000 -0.01114 -0.01115 -1.50917 D39 -1.50656 0.00226 0.00000 -0.01697 -0.01712 -1.52368 D40 2.59487 0.00290 0.00000 -0.03345 -0.03383 2.56104 D41 0.57200 0.00239 0.00000 -0.01903 -0.01929 0.55271 D42 0.47844 -0.00029 0.00000 0.00363 0.00235 0.48079 D43 0.91039 0.00207 0.00000 -0.04731 -0.04648 0.86390 D44 3.00856 0.01006 0.00000 -0.05043 -0.04937 2.95918 D45 -1.18580 0.00764 0.00000 -0.05708 -0.05635 -1.24215 D46 -1.51893 0.00033 0.00000 0.02234 0.02223 -1.49670 D47 2.19146 0.00959 0.00000 0.08425 0.08299 2.27445 D48 -1.90199 0.00118 0.00000 0.08856 0.08902 -1.81297 D49 1.03088 -0.00186 0.00000 0.04534 0.04604 1.07692 D50 -2.21228 -0.00794 0.00000 -0.04338 -0.04187 -2.25415 D51 2.64809 -0.00615 0.00000 0.03852 0.03953 2.68762 D52 -0.70222 -0.00920 0.00000 -0.00469 -0.00345 -0.70568 D53 1.50773 0.00098 0.00000 0.01978 0.02015 1.52788 D54 0.08491 0.00277 0.00000 0.10169 0.10155 0.18646 D55 3.01779 -0.00028 0.00000 0.05847 0.05856 3.07636 D56 0.18603 0.00066 0.00000 0.01766 0.01764 0.20367 D57 -1.76165 -0.00310 0.00000 0.05332 0.05327 -1.70838 D58 1.18079 -0.00600 0.00000 0.02696 0.02667 1.20747 D59 -0.94029 0.00741 0.00000 0.02448 0.02599 -0.91430 D60 -2.88797 0.00365 0.00000 0.06015 0.06162 -2.82635 D61 0.05448 0.00076 0.00000 0.03378 0.03502 0.08950 D62 1.99787 0.00379 0.00000 -0.02142 -0.02087 1.97700 D63 0.05020 0.00003 0.00000 0.01424 0.01476 0.06495 D64 2.99264 -0.00287 0.00000 -0.01213 -0.01184 2.98080 D65 0.55358 0.00051 0.00000 -0.01496 -0.01497 0.53861 D66 2.23104 0.00898 0.00000 -0.09832 -0.09915 2.13189 D67 -1.44456 -0.00026 0.00000 0.00244 0.00234 -1.44223 D68 -0.95495 0.00142 0.00000 0.00189 0.00242 -0.95253 D69 0.72251 0.00989 0.00000 -0.08147 -0.08176 0.64075 D70 -2.95309 0.00064 0.00000 0.01929 0.01973 -2.93337 D71 1.97579 -0.00064 0.00000 -0.02239 -0.02177 1.95402 D72 -2.62994 0.00783 0.00000 -0.10575 -0.10595 -2.73588 D73 -0.02235 -0.00142 0.00000 -0.00499 -0.00446 -0.02682 D74 -0.28015 -0.00129 0.00000 0.01114 0.01100 -0.26915 D75 -2.00300 -0.01036 0.00000 0.08357 0.08462 -1.91838 D76 1.66805 -0.00097 0.00000 -0.01755 -0.01711 1.65093 Item Value Threshold Converged? Maximum Force 0.018089 0.000450 NO RMS Force 0.004974 0.000300 NO Maximum Displacement 0.166341 0.001800 NO RMS Displacement 0.032013 0.001200 NO Predicted change in Energy= 1.453189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912020 -1.023472 0.472078 2 1 0 -1.097312 -1.777205 0.521859 3 1 0 -2.857781 -1.275967 0.990812 4 6 0 -1.427099 0.345994 0.504270 5 1 0 -0.359753 0.422450 0.233446 6 1 0 -1.867791 1.150417 1.105146 7 6 0 -2.396963 -1.423105 -1.074875 8 1 0 -1.428813 -1.213082 -1.566120 9 1 0 -2.677889 -2.493579 -1.087300 10 6 0 -3.496790 -0.490045 -1.175471 11 1 0 -4.530562 -0.849959 -1.080264 12 6 0 -3.246555 0.836834 -1.090934 13 1 0 -4.123630 1.469333 -0.863202 14 6 0 -1.944443 1.388965 -1.011635 15 1 0 -1.051397 1.015152 -1.533165 16 1 0 -1.897301 2.456279 -0.743327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111009 0.000000 3 H 1.107837 1.889553 0.000000 4 C 1.453143 2.148731 2.216830 0.000000 5 H 2.134752 2.337874 3.114220 1.103820 0.000000 6 H 2.264624 3.082990 2.623069 1.096521 1.887850 7 C 1.669713 2.089029 2.121572 2.562040 3.044339 8 H 2.103258 2.188100 2.929813 2.591763 2.656368 9 H 2.275836 2.366603 2.415262 3.487227 3.952385 10 C 2.347437 3.208615 2.391399 2.793585 3.557906 11 H 3.049039 3.900486 2.696114 3.684093 4.554175 12 C 2.772134 3.748806 2.991444 2.469012 3.203017 13 H 3.590024 4.649409 3.546324 3.225392 4.057755 14 C 2.832368 3.618544 3.456275 1.911387 2.235088 15 H 2.986246 3.467346 3.857812 2.177169 1.987607 16 H 3.685932 4.490330 4.226040 2.496175 2.730311 6 7 8 9 10 6 H 0.000000 7 C 3.414019 0.000000 8 H 3.593674 1.105779 0.000000 9 H 4.329178 1.106792 1.851792 0.000000 10 C 3.247456 1.445801 2.225291 2.166223 0.000000 11 H 3.983449 2.209246 3.160501 2.476678 1.098766 12 C 2.611913 2.414413 2.780674 3.378616 1.352913 13 H 3.010799 3.375260 3.866716 4.224342 2.080770 14 C 2.131558 2.848949 2.709977 3.951938 2.442806 15 H 2.765047 2.822353 2.260212 3.893003 2.893702 16 H 2.263404 3.925456 3.789549 5.022821 3.380228 11 12 13 14 15 11 H 0.000000 12 C 2.119920 0.000000 13 H 2.364705 1.105069 0.000000 14 C 3.421331 1.416556 2.185715 0.000000 15 H 3.973456 2.246349 3.177066 1.099664 0.000000 16 H 4.240142 2.136333 2.438232 1.101531 1.848308 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 -1.067851 0.907291 -0.375593 2 1 0 -1.799040 1.525565 0.187825 3 1 0 -1.414519 0.474710 -1.334758 4 6 0 0.296832 1.394693 -0.267405 5 1 0 0.438466 2.064840 0.598194 6 1 0 0.999057 1.476028 -1.105630 7 6 0 -1.264460 -0.458436 0.564660 8 1 0 -0.963013 0.005956 1.521852 9 1 0 -2.330296 -0.754887 0.531504 10 6 0 -0.356423 -1.319304 -0.159712 11 1 0 -0.753740 -2.090716 -0.833766 12 6 0 0.952582 -0.985398 -0.233100 13 1 0 1.523984 -1.487805 -1.034516 14 6 0 1.523530 0.116432 0.449995 15 1 0 1.249003 0.465528 1.455991 16 1 0 2.544836 0.389109 0.140232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8324657 4.2863889 2.7577234 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 145.5347088833 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995318 0.003299 -0.009997 -0.096075 Ang= 11.09 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) = 0.905902661824E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0042 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 -0.013029057 -0.027791627 -0.045163490 2 1 0.003720708 -0.001004804 0.021265345 3 1 0.007411949 0.003030142 0.020587230 4 6 -0.002583644 0.045363577 -0.041474660 5 1 0.007359863 -0.000171021 0.017331158 6 1 0.004534954 -0.011611894 0.023305297 7 6 0.016339179 0.011603973 0.048629857 8 1 -0.004512511 -0.000984025 -0.022189061 9 1 0.000171344 -0.001176350 -0.004049999 10 6 -0.010478577 0.009631278 -0.018495886 11 1 0.000557425 -0.004019510 -0.004684515 12 6 -0.031618173 -0.004276701 -0.013476043 13 1 0.002971922 0.007396302 -0.006482430 14 6 0.024495457 -0.031092634 0.047664185 15 1 -0.008296301 0.004603384 -0.022728583 16 1 0.002955464 0.000499910 -0.000038405 ------------------------------------------------------------------- Cartesian Forces: Max 0.048629857 RMS 0.019586954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015770918 RMS 0.004367846 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 --- -0.01068 -0.00083 0.00382 0.00572 0.00677 Eigenvalues --- 0.01088 0.01280 0.01496 0.01643 0.01952 Eigenvalues --- 0.02236 0.02346 0.02401 0.02638 0.02857 Eigenvalues --- 0.03327 0.03456 0.03878 0.04080 0.04388 Eigenvalues --- 0.04972 0.05415 0.05713 0.06115 0.07474 Eigenvalues --- 0.08856 0.10042 0.10556 0.29000 0.31399 Eigenvalues --- 0.31633 0.34392 0.35319 0.36416 0.36672 Eigenvalues --- 0.37267 0.37937 0.38251 0.45452 0.52283 Eigenvalues --- 0.59795 0.686141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D28 D72 1 0.45064 -0.26337 0.25062 0.24062 -0.23939 D69 D31 D45 D8 A42 1 -0.21966 -0.21569 -0.17286 0.15335 0.15140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00515 -0.00329 -0.04090 -0.01068 2 R2 0.00151 -0.01027 0.00807 -0.00083 3 R3 0.05403 -0.05233 0.00532 0.00382 4 R4 -0.21499 0.11577 0.00533 0.00572 5 R5 0.10785 -0.01690 0.01236 0.00677 6 R6 0.18645 -0.03713 0.01238 0.01088 7 R7 0.00269 -0.01508 0.00196 0.01280 8 R8 -0.02120 -0.02558 0.00383 0.01496 9 R9 -0.09661 0.45064 0.00452 0.01643 10 R10 0.03392 -0.10605 -0.00185 0.01952 11 R11 0.31322 -0.02205 -0.00514 0.02236 12 R12 0.00071 0.00106 -0.00170 0.02346 13 R13 0.00210 -0.00126 -0.00305 0.02401 14 R14 0.05503 -0.02560 -0.00554 0.02638 15 R15 -0.00449 0.00291 0.00393 0.02857 16 R16 -0.03777 0.02696 0.00507 0.03327 17 R17 -0.00240 0.00903 -0.00037 0.03456 18 R18 0.03709 -0.04338 0.00050 0.03878 19 R19 0.00337 -0.02012 -0.00145 0.04080 20 R20 0.00051 -0.01215 -0.00018 0.04388 21 A1 -0.02870 0.00474 -0.00210 0.04972 22 A2 -0.04042 0.02022 0.00189 0.05415 23 A3 0.08314 -0.03883 0.00041 0.05713 24 A4 -0.02632 0.00935 -0.00190 0.06115 25 A5 0.08577 -0.02960 -0.00041 0.07474 26 A6 -0.01652 0.01236 0.00644 0.08856 27 A7 -0.07563 0.03070 0.00319 0.10042 28 A8 -0.05431 0.02588 0.00712 0.10556 29 A9 -0.04217 0.04614 0.00040 0.29000 30 A10 -0.00504 0.08018 0.00201 0.31399 31 A11 0.01314 -0.01224 0.00023 0.31633 32 A12 0.00000 -0.02477 0.00067 0.34392 33 A13 0.06487 -0.11557 0.00032 0.35319 34 A14 0.03715 -0.12272 0.00101 0.36416 35 A15 -0.02594 0.12590 0.00009 0.36672 36 A16 -0.08431 0.07775 -0.00022 0.37267 37 A17 0.07358 -0.03112 0.00056 0.37937 38 A18 -0.02570 0.00789 -0.00228 0.38251 39 A19 0.09662 -0.02881 0.00492 0.45452 40 A20 -0.01336 -0.00245 0.00686 0.52283 41 A21 -0.04662 0.02074 0.00973 0.59795 42 A22 -0.03140 0.01470 0.00922 0.68614 43 A23 -0.06510 0.02226 0.000001000.00000 44 A24 -0.07399 0.02872 0.000001000.00000 45 A25 0.05442 -0.07415 0.000001000.00000 46 A26 -0.02369 0.04164 0.000001000.00000 47 A27 -0.00851 -0.02326 0.000001000.00000 48 A28 -0.01577 0.02795 0.000001000.00000 49 A29 0.01538 -0.00654 0.000001000.00000 50 A30 -0.01242 -0.02760 0.000001000.00000 51 A31 0.08835 -0.03928 0.000001000.00000 52 A32 -0.10664 0.06154 0.000001000.00000 53 A33 0.00811 -0.02159 0.000001000.00000 54 A34 0.00358 0.06413 0.000001000.00000 55 A35 -0.01807 -0.04565 0.000001000.00000 56 A36 0.07953 -0.09870 0.000001000.00000 57 A37 0.03456 -0.13084 0.000001000.00000 58 A38 -0.00920 -0.00349 0.000001000.00000 59 A39 -0.01384 0.05676 0.000001000.00000 60 A40 -0.02772 0.02767 0.000001000.00000 61 A41 -0.00358 0.01638 0.000001000.00000 62 A42 0.00106 0.15140 0.000001000.00000 63 D1 0.13812 -0.05266 0.000001000.00000 64 D2 -0.01010 0.00072 0.000001000.00000 65 D3 -0.11844 0.06461 0.000001000.00000 66 D4 0.04446 0.00399 0.000001000.00000 67 D5 0.10216 0.10013 0.000001000.00000 68 D6 0.22259 -0.14930 0.000001000.00000 69 D7 0.16463 -0.02120 0.000001000.00000 70 D8 -0.05128 0.15335 0.000001000.00000 71 D9 0.06915 -0.09609 0.000001000.00000 72 D10 0.01119 0.03201 0.000001000.00000 73 D11 0.03178 0.12981 0.000001000.00000 74 D12 0.15221 -0.11962 0.000001000.00000 75 D13 0.09425 0.00848 0.000001000.00000 76 D14 -0.01930 -0.00683 0.000001000.00000 77 D15 -0.00974 -0.02065 0.000001000.00000 78 D16 -0.00890 -0.01490 0.000001000.00000 79 D17 -0.02147 0.00123 0.000001000.00000 80 D18 -0.01191 -0.01259 0.000001000.00000 81 D19 -0.01108 -0.00684 0.000001000.00000 82 D20 -0.03068 0.00132 0.000001000.00000 83 D21 -0.02112 -0.01250 0.000001000.00000 84 D22 -0.02028 -0.00675 0.000001000.00000 85 D23 0.05252 -0.03563 0.000001000.00000 86 D24 -0.08378 0.02566 0.000001000.00000 87 D25 -0.10684 0.03551 0.000001000.00000 88 D26 -0.07950 0.01531 0.000001000.00000 89 D27 0.10300 -0.01799 0.000001000.00000 90 D28 -0.00928 0.24062 0.000001000.00000 91 D29 0.06758 0.03975 0.000001000.00000 92 D30 -0.05569 0.06431 0.000001000.00000 93 D31 0.08038 -0.21569 0.000001000.00000 94 D32 -0.01331 -0.02040 0.000001000.00000 95 D33 -0.12964 -0.02552 0.000001000.00000 96 D34 -0.12026 -0.06997 0.000001000.00000 97 D35 -0.12787 -0.03928 0.000001000.00000 98 D36 -0.14081 -0.03538 0.000001000.00000 99 D37 -0.13143 -0.07983 0.000001000.00000 100 D38 -0.13904 -0.04915 0.000001000.00000 101 D39 -0.14553 -0.05143 0.000001000.00000 102 D40 -0.13616 -0.09588 0.000001000.00000 103 D41 -0.14376 -0.06519 0.000001000.00000 104 D42 -0.14357 -0.00621 0.000001000.00000 105 D43 -0.03236 -0.08174 0.000001000.00000 106 D44 0.00956 -0.13239 0.000001000.00000 107 D45 -0.05542 -0.17286 0.000001000.00000 108 D46 -0.00340 0.00925 0.000001000.00000 109 D47 0.15222 -0.04787 0.000001000.00000 110 D48 -0.01692 0.06934 0.000001000.00000 111 D49 -0.05453 0.06016 0.000001000.00000 112 D50 -0.12818 0.05639 0.000001000.00000 113 D51 -0.15423 0.11944 0.000001000.00000 114 D52 -0.19184 0.11026 0.000001000.00000 115 D53 0.02424 0.00397 0.000001000.00000 116 D54 -0.00182 0.06703 0.000001000.00000 117 D55 -0.03942 0.05785 0.000001000.00000 118 D56 0.05890 0.00776 0.000001000.00000 119 D57 -0.04334 0.08143 0.000001000.00000 120 D58 -0.07777 0.05888 0.000001000.00000 121 D59 0.15546 -0.04583 0.000001000.00000 122 D60 0.05322 0.02784 0.000001000.00000 123 D61 0.01879 0.00529 0.000001000.00000 124 D62 0.11461 -0.05743 0.000001000.00000 125 D63 0.01237 0.01624 0.000001000.00000 126 D64 -0.02206 -0.00631 0.000001000.00000 127 D65 0.00699 -0.03486 0.000001000.00000 128 D66 0.10637 -0.26337 0.000001000.00000 129 D67 -0.01845 0.01579 0.000001000.00000 130 D68 0.10501 0.00886 0.000001000.00000 131 D69 0.20439 -0.21966 0.000001000.00000 132 D70 0.07957 0.05950 0.000001000.00000 133 D71 0.07249 -0.01088 0.000001000.00000 134 D72 0.17187 -0.23939 0.000001000.00000 135 D73 0.04705 0.03977 0.000001000.00000 136 D74 0.06917 0.03523 0.000001000.00000 137 D75 -0.05383 0.25062 0.000001000.00000 138 D76 0.07471 -0.02768 0.000001000.00000 RFO step: Lambda0=3.590667170D-02 Lambda=-2.08310411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02556624 RMS(Int)= 0.00126429 Iteration 2 RMS(Cart)= 0.00083637 RMS(Int)= 0.00080786 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00080786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09950 0.00106 0.00000 0.00474 0.00481 2.10431 R2 2.09351 0.00153 0.00000 0.00345 0.00390 2.09740 R3 2.74604 0.01089 0.00000 0.00055 0.00050 2.74654 R4 3.15530 -0.01189 0.00000 -0.06238 -0.06303 3.09227 R5 4.13491 0.00587 0.00000 0.09413 0.09414 4.22905 R6 4.51909 0.00788 0.00000 0.03907 0.03972 4.55881 R7 2.08592 0.00114 0.00000 -0.00760 -0.00746 2.07846 R8 2.07212 -0.00221 0.00000 -0.00829 -0.00766 2.06447 R9 3.61200 -0.01577 0.00000 0.17563 0.17355 3.78555 R10 3.75603 0.00157 0.00000 -0.07873 -0.07698 3.67906 R11 4.93580 0.00968 0.00000 0.07652 0.07611 5.01191 R12 2.08962 0.00244 0.00000 0.00807 0.00804 2.09766 R13 2.09153 0.00114 0.00000 0.00364 0.00364 2.09518 R14 2.73217 0.00795 0.00000 0.00890 0.00874 2.74091 R15 2.07637 0.00039 0.00000 0.00060 0.00060 2.07696 R16 2.55664 -0.00029 0.00000 0.00065 0.00080 2.55744 R17 2.08828 0.00054 0.00000 0.00337 0.00337 2.09165 R18 2.67690 0.01289 0.00000 -0.00267 -0.00278 2.67413 R19 2.07806 0.00095 0.00000 -0.00757 -0.00743 2.07063 R20 2.08159 0.00060 0.00000 -0.00436 -0.00436 2.07724 A1 2.03803 -0.00096 0.00000 -0.01837 -0.01974 2.01829 A2 1.97540 -0.00211 0.00000 -0.00773 -0.00858 1.96682 A3 1.66304 0.00454 0.00000 0.03185 0.03221 1.69526 A4 2.08209 -0.00204 0.00000 -0.01918 -0.01942 2.06267 A5 1.70250 0.00331 0.00000 0.02965 0.02996 1.73246 A6 1.92091 0.00042 0.00000 0.01019 0.00953 1.93044 A7 1.23581 -0.00401 0.00000 -0.03881 -0.03888 1.19693 A8 1.29642 -0.00162 0.00000 -0.01421 -0.01467 1.28175 A9 1.96332 -0.00154 0.00000 0.01806 0.01770 1.98102 A10 2.17656 -0.00302 0.00000 0.01169 0.01033 2.18690 A11 1.98925 -0.00078 0.00000 -0.01448 -0.01500 1.97425 A12 2.06265 0.00145 0.00000 0.01211 0.00851 2.07116 A13 1.60014 0.00384 0.00000 -0.04218 -0.04270 1.55744 A14 1.49624 0.00479 0.00000 -0.04095 -0.04014 1.45611 A15 1.47289 -0.00415 0.00000 0.05831 0.05736 1.53024 A16 1.22742 -0.00146 0.00000 0.01967 0.01963 1.24706 A17 1.68288 0.00343 0.00000 0.03072 0.03104 1.71391 A18 1.89189 0.00069 0.00000 0.01805 0.01819 1.91008 A19 1.70211 0.00404 0.00000 0.02564 0.02603 1.72814 A20 1.98334 -0.00103 0.00000 -0.01403 -0.01512 1.96822 A21 2.10894 -0.00262 0.00000 -0.02487 -0.02591 2.08302 A22 2.01564 -0.00147 0.00000 -0.00751 -0.00868 2.00696 A23 1.22362 -0.00358 0.00000 -0.03881 -0.03879 1.18483 A24 1.07197 -0.00416 0.00000 -0.01307 -0.01331 1.05867 A25 1.63610 0.00182 0.00000 -0.02106 -0.02059 1.61551 A26 1.78881 -0.00092 0.00000 0.00330 0.00306 1.79187 A27 2.09241 -0.00113 0.00000 -0.01700 -0.01723 2.07519 A28 2.08047 -0.00171 0.00000 0.00709 0.00742 2.08789 A29 2.08273 0.00225 0.00000 0.00243 0.00182 2.08455 A30 1.84203 0.00012 0.00000 -0.01990 -0.02023 1.82181 A31 1.74871 0.00106 0.00000 0.00801 0.00856 1.75727 A32 0.95318 -0.00494 0.00000 0.00252 0.00256 0.95574 A33 2.01244 0.00510 0.00000 0.00414 0.00437 2.01681 A34 2.16010 -0.00378 0.00000 0.02172 0.02116 2.18126 A35 2.08856 -0.00166 0.00000 -0.02743 -0.02724 2.06131 A36 1.65140 0.00500 0.00000 -0.01597 -0.01551 1.63589 A37 1.54163 0.00391 0.00000 -0.05955 -0.05913 1.48250 A38 1.90070 -0.00156 0.00000 -0.01832 -0.01860 1.88209 A39 2.19870 -0.00147 0.00000 0.02670 0.02384 2.22255 A40 2.01599 -0.00108 0.00000 0.00741 0.00637 2.02236 A41 1.99340 -0.00069 0.00000 0.00594 0.00447 1.99787 A42 1.53322 -0.00438 0.00000 0.07885 0.07810 1.61132 D1 2.24187 0.00673 0.00000 0.05407 0.05351 2.29538 D2 -1.52257 -0.00145 0.00000 -0.01855 -0.01796 -1.54053 D3 -2.31401 -0.00723 0.00000 -0.03866 -0.03798 -2.35199 D4 1.48982 0.00146 0.00000 0.03437 0.03364 1.52346 D5 0.33664 0.00072 0.00000 0.12978 0.13041 0.46706 D6 -2.37387 0.00818 0.00000 0.02075 0.02032 -2.35355 D7 2.12810 0.00413 0.00000 0.08092 0.08039 2.20849 D8 2.83823 -0.00726 0.00000 0.05561 0.05697 2.89520 D9 0.12772 0.00020 0.00000 -0.05342 -0.05312 0.07459 D10 -1.65350 -0.00386 0.00000 0.00675 0.00695 -1.64655 D11 -1.50033 -0.00388 0.00000 0.09001 0.09090 -1.40944 D12 2.07233 0.00357 0.00000 -0.01903 -0.01919 2.05314 D13 0.29112 -0.00048 0.00000 0.04114 0.04088 0.33199 D14 -1.03686 -0.00112 0.00000 -0.03787 -0.03774 -1.07460 D15 1.01490 -0.00055 0.00000 -0.03450 -0.03446 0.98044 D16 3.11087 -0.00008 0.00000 -0.02477 -0.02491 3.08596 D17 -3.09531 -0.00162 0.00000 -0.03059 -0.03062 -3.12592 D18 -1.04354 -0.00105 0.00000 -0.02722 -0.02734 -1.07088 D19 1.05243 -0.00057 0.00000 -0.01749 -0.01779 1.03465 D20 1.00591 -0.00125 0.00000 -0.02888 -0.02905 0.97686 D21 3.05768 -0.00068 0.00000 -0.02551 -0.02577 3.03191 D22 -1.12954 -0.00021 0.00000 -0.01578 -0.01622 -1.14575 D23 -0.82111 0.00283 0.00000 -0.00108 -0.00051 -0.82162 D24 0.78264 -0.00407 0.00000 -0.03440 -0.03447 0.74817 D25 2.91559 -0.00538 0.00000 -0.03811 -0.03826 2.87733 D26 -1.25311 -0.00268 0.00000 -0.04116 -0.04180 -1.29491 D27 1.77072 -0.00056 0.00000 0.00482 0.00406 1.77478 D28 -1.77117 -0.00864 0.00000 0.10582 0.10651 -1.66467 D29 -0.26924 -0.00116 0.00000 0.03670 0.03719 -0.23205 D30 -1.42007 0.00024 0.00000 0.03088 0.03115 -1.38892 D31 2.17488 0.00883 0.00000 -0.08510 -0.08617 2.08871 D32 0.61072 0.00201 0.00000 -0.01422 -0.01442 0.59630 D33 0.68026 0.00091 0.00000 -0.05145 -0.05108 0.62918 D34 -1.51821 0.00196 0.00000 -0.07320 -0.07251 -1.59072 D35 2.75665 0.00147 0.00000 -0.05547 -0.05561 2.70104 D36 2.69763 0.00093 0.00000 -0.05614 -0.05541 2.64222 D37 0.49916 0.00198 0.00000 -0.07789 -0.07684 0.42232 D38 -1.50917 0.00149 0.00000 -0.06016 -0.05994 -1.56911 D39 -1.52368 0.00209 0.00000 -0.04081 -0.04071 -1.56438 D40 2.56104 0.00314 0.00000 -0.06256 -0.06214 2.49890 D41 0.55271 0.00265 0.00000 -0.04483 -0.04524 0.50747 D42 0.48079 -0.00030 0.00000 -0.04301 -0.04651 0.43427 D43 0.86390 0.00292 0.00000 -0.03209 -0.03167 0.83223 D44 2.95918 0.00903 0.00000 -0.03146 -0.03075 2.92843 D45 -1.24215 0.00717 0.00000 -0.07171 -0.07093 -1.31308 D46 -1.49670 -0.00193 0.00000 -0.02547 -0.02545 -1.52215 D47 2.27445 0.00667 0.00000 0.05068 0.04990 2.32435 D48 -1.81297 -0.00050 0.00000 0.03296 0.03234 -1.78063 D49 1.07692 -0.00284 0.00000 -0.00019 -0.00076 1.07616 D50 -2.25415 -0.00624 0.00000 -0.03949 -0.03870 -2.29285 D51 2.68762 -0.00649 0.00000 -0.01355 -0.01359 2.67403 D52 -0.70568 -0.00883 0.00000 -0.04670 -0.04669 -0.75237 D53 1.52788 0.00238 0.00000 0.04033 0.04059 1.56847 D54 0.18646 0.00213 0.00000 0.06626 0.06570 0.25216 D55 3.07636 -0.00021 0.00000 0.03311 0.03259 3.10895 D56 0.20367 0.00079 0.00000 0.02527 0.02511 0.22878 D57 -1.70838 -0.00291 0.00000 0.02569 0.02502 -1.68336 D58 1.20747 -0.00473 0.00000 0.01397 0.01264 1.22011 D59 -0.91430 0.00599 0.00000 0.03873 0.03903 -0.87527 D60 -2.82635 0.00229 0.00000 0.03916 0.03894 -2.78741 D61 0.08950 0.00046 0.00000 0.02744 0.02656 0.11606 D62 1.97700 0.00317 0.00000 0.00293 0.00298 1.97998 D63 0.06495 -0.00053 0.00000 0.00336 0.00289 0.06784 D64 2.98080 -0.00235 0.00000 -0.00836 -0.00949 2.97131 D65 0.53861 0.00044 0.00000 -0.01340 -0.01384 0.52477 D66 2.13189 0.00878 0.00000 -0.09625 -0.09779 2.03411 D67 -1.44223 -0.00023 0.00000 0.01429 0.01422 -1.42800 D68 -0.95253 0.00097 0.00000 0.02977 0.02992 -0.92261 D69 0.64075 0.00931 0.00000 -0.05308 -0.05402 0.58672 D70 -2.93337 0.00029 0.00000 0.05746 0.05799 -2.87538 D71 1.95402 -0.00013 0.00000 0.02176 0.02130 1.97532 D72 -2.73588 0.00821 0.00000 -0.06109 -0.06264 -2.79853 D73 -0.02682 -0.00081 0.00000 0.04945 0.04937 0.02255 D74 -0.26915 -0.00105 0.00000 0.03510 0.03530 -0.23385 D75 -1.91838 -0.01003 0.00000 0.09733 0.09914 -1.81924 D76 1.65093 -0.00103 0.00000 -0.01221 -0.01187 1.63907 Item Value Threshold Converged? Maximum Force 0.015771 0.000450 NO RMS Force 0.004368 0.000300 NO Maximum Displacement 0.109178 0.001800 NO RMS Displacement 0.025499 0.001200 NO Predicted change in Energy= 4.447952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920095 -1.042368 0.471849 2 1 0 -1.122275 -1.813197 0.568330 3 1 0 -2.865758 -1.259917 1.010615 4 6 0 -1.398625 0.313396 0.520539 5 1 0 -0.355570 0.394626 0.181193 6 1 0 -1.826016 1.133665 1.101904 7 6 0 -2.389180 -1.424718 -1.048495 8 1 0 -1.429696 -1.217916 -1.566947 9 1 0 -2.676285 -2.494894 -1.087928 10 6 0 -3.489025 -0.489648 -1.188929 11 1 0 -4.518167 -0.860018 -1.080892 12 6 0 -3.249781 0.840399 -1.116426 13 1 0 -4.128236 1.471424 -0.881381 14 6 0 -1.965887 1.430818 -1.042309 15 1 0 -1.041759 1.072927 -1.509774 16 1 0 -1.939744 2.484430 -0.730031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113555 0.000000 3 H 1.109899 1.881879 0.000000 4 C 1.453409 2.145007 2.206348 0.000000 5 H 2.144102 2.369008 3.118734 1.099872 0.000000 6 H 2.267364 3.076353 2.611251 1.092469 1.885762 7 C 1.636361 2.090475 2.119957 2.542461 2.992944 8 H 2.104281 2.237918 2.950909 2.589108 2.609604 9 H 2.261539 2.371254 2.442324 3.479378 3.917360 10 C 2.350580 3.231292 2.412420 2.817257 3.532381 11 H 3.032200 3.893658 2.695325 3.697706 4.527053 12 C 2.799196 3.795558 3.013819 2.526691 3.202966 13 H 3.609192 4.682542 3.554395 3.279815 4.064673 14 C 2.900245 3.718800 3.502045 2.003225 2.272394 15 H 3.028659 3.557347 3.888637 2.196910 1.946874 16 H 3.726018 4.563289 4.231724 2.563226 2.776188 6 7 8 9 10 6 H 0.000000 7 C 3.389202 0.000000 8 H 3.579074 1.110031 0.000000 9 H 4.322587 1.108720 1.847733 0.000000 10 C 3.263228 1.450426 2.216779 2.166047 0.000000 11 H 3.998380 2.202844 3.146903 2.462803 1.099081 12 C 2.652188 2.424047 2.784303 3.384360 1.353336 13 H 3.057403 3.382290 3.871004 4.228771 2.085421 14 C 2.169219 2.886746 2.752915 3.989732 2.455532 15 H 2.727565 2.875162 2.324162 3.947021 2.921249 16 H 2.278922 3.947766 3.829876 5.046212 3.384671 11 12 13 14 15 11 H 0.000000 12 C 2.121670 0.000000 13 H 2.372230 1.106852 0.000000 14 C 3.429803 1.415087 2.168709 0.000000 15 H 4.000704 2.254807 3.174905 1.095730 0.000000 16 H 4.237535 2.137367 2.416316 1.099227 1.845729 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 -1.168533 0.798601 -0.365219 2 1 0 -1.971993 1.358480 0.164866 3 1 0 -1.455401 0.356583 -1.342052 4 6 0 0.129007 1.444700 -0.258712 5 1 0 0.238492 2.062663 0.644534 6 1 0 0.829891 1.593193 -1.083455 7 6 0 -1.217538 -0.550838 0.559060 8 1 0 -0.945813 -0.087375 1.530418 9 1 0 -2.246172 -0.964535 0.553805 10 6 0 -0.233251 -1.347005 -0.148777 11 1 0 -0.579379 -2.139784 -0.826771 12 6 0 1.044774 -0.910067 -0.233976 13 1 0 1.647304 -1.352726 -1.050145 14 6 0 1.559917 0.225988 0.434215 15 1 0 1.270028 0.605226 1.420504 16 1 0 2.526793 0.600003 0.068753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8330024 4.1863649 2.7031939 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 145.1010550455 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998950 -0.001108 -0.005413 -0.045476 Ang= -5.25 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) = 0.954722325959E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0044 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 -0.009620108 -0.022825011 -0.035240947 2 1 0.002772663 -0.000317364 0.018388158 3 1 0.006644822 0.002649763 0.018233299 4 6 -0.006928443 0.037842267 -0.040232267 5 1 0.008902878 -0.000974522 0.016912682 6 1 0.004051116 -0.010084321 0.022176855 7 6 0.014186532 0.013081090 0.036732948 8 1 -0.004885021 -0.001400211 -0.018833080 9 1 0.000231773 -0.000688527 -0.002587118 10 6 -0.007501393 0.006691712 -0.013752007 11 1 0.000178785 -0.003071380 -0.005327459 12 6 -0.023433049 -0.001145713 -0.009765091 13 1 0.001956056 0.005771747 -0.007379064 14 6 0.018591011 -0.030467167 0.045183392 15 1 -0.007573171 0.003531344 -0.023824498 16 1 0.002425548 0.001406293 -0.000685804 ------------------------------------------------------------------- Cartesian Forces: Max 0.045183392 RMS 0.016953247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013913470 RMS 0.003712448 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 --- -0.01240 0.00047 0.00428 0.00582 0.00796 Eigenvalues --- 0.01147 0.01303 0.01498 0.01637 0.02006 Eigenvalues --- 0.02245 0.02367 0.02405 0.02697 0.02880 Eigenvalues --- 0.03316 0.03462 0.03877 0.04043 0.04378 Eigenvalues --- 0.04973 0.05388 0.05671 0.06127 0.07463 Eigenvalues --- 0.08888 0.10009 0.10547 0.29097 0.31397 Eigenvalues --- 0.31596 0.34352 0.35269 0.36404 0.36674 Eigenvalues --- 0.37269 0.37936 0.38251 0.45484 0.52227 Eigenvalues --- 0.60051 0.686331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D72 D28 1 0.44756 -0.26727 0.25066 -0.24108 0.23088 D69 D31 D45 D8 D6 1 -0.23061 -0.21396 -0.17043 0.15923 -0.15239 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00583 -0.00449 -0.03739 -0.01240 2 R2 0.00327 -0.00991 0.00324 0.00047 3 R3 0.05193 -0.05708 -0.00011 0.00428 4 R4 -0.21295 0.13963 0.00237 0.00582 5 R5 0.11742 -0.00171 0.00826 0.00796 6 R6 0.18389 -0.02593 0.01210 0.01147 7 R7 0.00027 -0.01055 0.00450 0.01303 8 R8 -0.02192 -0.02475 0.00425 0.01498 9 R9 -0.06601 0.44756 -0.00344 0.01637 10 R10 0.02411 -0.08771 -0.00037 0.02006 11 R11 0.31354 -0.00703 -0.00350 0.02245 12 R12 0.00167 -0.00167 -0.00025 0.02367 13 R13 0.00228 -0.00174 0.00255 0.02405 14 R14 0.05337 -0.02785 -0.00413 0.02697 15 R15 -0.00434 0.00293 0.00398 0.02880 16 R16 -0.03608 0.02931 0.00430 0.03316 17 R17 -0.00203 0.00791 -0.00039 0.03462 18 R18 0.03454 -0.04708 0.00003 0.03877 19 R19 0.00166 -0.01856 -0.00139 0.04043 20 R20 -0.00037 -0.01045 -0.00052 0.04378 21 A1 -0.03751 0.00864 -0.00136 0.04973 22 A2 -0.04183 0.02077 0.00178 0.05388 23 A3 0.08541 -0.04249 -0.00003 0.05671 24 A4 -0.02951 0.01720 -0.00049 0.06127 25 A5 0.08617 -0.02489 -0.00035 0.07463 26 A6 -0.01471 -0.00124 0.00680 0.08888 27 A7 -0.07689 0.03229 0.00216 0.10009 28 A8 -0.05511 0.02600 0.00457 0.10547 29 A9 -0.03218 0.03423 0.00019 0.29097 30 A10 -0.00145 0.08746 0.00096 0.31397 31 A11 0.00888 -0.01433 0.00091 0.31596 32 A12 0.00538 -0.04846 0.00143 0.34352 33 A13 0.05348 -0.11640 -0.00045 0.35269 34 A14 0.03041 -0.11523 0.00126 0.36404 35 A15 -0.01873 0.12254 -0.00004 0.36674 36 A16 -0.08071 0.07402 -0.00010 0.37269 37 A17 0.07642 -0.03275 -0.00033 0.37936 38 A18 -0.02003 -0.00165 -0.00066 0.38251 39 A19 0.09601 -0.03277 0.00243 0.45484 40 A20 -0.01898 0.00072 0.00380 0.52227 41 A21 -0.05334 0.02721 0.00518 0.60051 42 A22 -0.03484 0.01922 0.00446 0.68633 43 A23 -0.06727 0.02305 0.000001000.00000 44 A24 -0.07241 0.03593 0.000001000.00000 45 A25 0.05351 -0.07234 0.000001000.00000 46 A26 -0.02488 0.04545 0.000001000.00000 47 A27 -0.01187 -0.01775 0.000001000.00000 48 A28 -0.01168 0.02429 0.000001000.00000 49 A29 0.01312 -0.00472 0.000001000.00000 50 A30 -0.01391 -0.02887 0.000001000.00000 51 A31 0.08867 -0.03102 0.000001000.00000 52 A32 -0.10178 0.06099 0.000001000.00000 53 A33 0.01005 -0.01551 0.000001000.00000 54 A34 0.00777 0.05370 0.000001000.00000 55 A35 -0.02401 -0.03966 0.000001000.00000 56 A36 0.07168 -0.09412 0.000001000.00000 57 A37 0.02293 -0.12548 0.000001000.00000 58 A38 -0.01166 -0.00374 0.000001000.00000 59 A39 -0.00448 0.03814 0.000001000.00000 60 A40 -0.02274 0.02492 0.000001000.00000 61 A41 0.00055 0.00864 0.000001000.00000 62 A42 0.01035 0.14660 0.000001000.00000 63 D1 0.13546 -0.04972 0.000001000.00000 64 D2 -0.01193 0.01539 0.000001000.00000 65 D3 -0.11524 0.06916 0.000001000.00000 66 D4 0.04592 -0.00089 0.000001000.00000 67 D5 0.11847 0.09594 0.000001000.00000 68 D6 0.21789 -0.15239 0.000001000.00000 69 D7 0.17103 -0.03409 0.000001000.00000 70 D8 -0.03664 0.15923 0.000001000.00000 71 D9 0.06278 -0.08909 0.000001000.00000 72 D10 0.01592 0.02921 0.000001000.00000 73 D11 0.04576 0.13689 0.000001000.00000 74 D12 0.14518 -0.11143 0.000001000.00000 75 D13 0.09832 0.00687 0.000001000.00000 76 D14 -0.02126 -0.01101 0.000001000.00000 77 D15 -0.01316 -0.02632 0.000001000.00000 78 D16 -0.01205 -0.02174 0.000001000.00000 79 D17 -0.02309 -0.00376 0.000001000.00000 80 D18 -0.01498 -0.01907 0.000001000.00000 81 D19 -0.01387 -0.01449 0.000001000.00000 82 D20 -0.03129 -0.00895 0.000001000.00000 83 D21 -0.02319 -0.02426 0.000001000.00000 84 D22 -0.02208 -0.01968 0.000001000.00000 85 D23 0.05303 -0.04249 0.000001000.00000 86 D24 -0.08320 0.02187 0.000001000.00000 87 D25 -0.10963 0.03603 0.000001000.00000 88 D26 -0.08516 0.01871 0.000001000.00000 89 D27 0.10239 -0.02555 0.000001000.00000 90 D28 0.00938 0.23088 0.000001000.00000 91 D29 0.07328 0.03900 0.000001000.00000 92 D30 -0.05055 0.06137 0.000001000.00000 93 D31 0.05981 -0.21396 0.000001000.00000 94 D32 -0.01783 -0.02345 0.000001000.00000 95 D33 -0.13768 -0.01220 0.000001000.00000 96 D34 -0.12910 -0.05446 0.000001000.00000 97 D35 -0.13631 -0.02411 0.000001000.00000 98 D36 -0.14660 -0.03137 0.000001000.00000 99 D37 -0.13802 -0.07363 0.000001000.00000 100 D38 -0.14523 -0.04328 0.000001000.00000 101 D39 -0.15101 -0.05500 0.000001000.00000 102 D40 -0.14243 -0.09726 0.000001000.00000 103 D41 -0.14964 -0.06691 0.000001000.00000 104 D42 -0.15176 -0.01553 0.000001000.00000 105 D43 -0.03683 -0.09394 0.000001000.00000 106 D44 0.00507 -0.13410 0.000001000.00000 107 D45 -0.07126 -0.17043 0.000001000.00000 108 D46 -0.00931 0.01912 0.000001000.00000 109 D47 0.14699 -0.05092 0.000001000.00000 110 D48 -0.01888 0.07115 0.000001000.00000 111 D49 -0.05750 0.07743 0.000001000.00000 112 D50 -0.12385 0.06278 0.000001000.00000 113 D51 -0.15293 0.12202 0.000001000.00000 114 D52 -0.19155 0.12830 0.000001000.00000 115 D53 0.02995 -0.00181 0.000001000.00000 116 D54 0.00086 0.05743 0.000001000.00000 117 D55 -0.03776 0.06371 0.000001000.00000 118 D56 0.05992 0.01333 0.000001000.00000 119 D57 -0.04201 0.07447 0.000001000.00000 120 D58 -0.07571 0.06091 0.000001000.00000 121 D59 0.15588 -0.05098 0.000001000.00000 122 D60 0.05394 0.01017 0.000001000.00000 123 D61 0.02024 -0.00340 0.000001000.00000 124 D62 0.11293 -0.04676 0.000001000.00000 125 D63 0.01100 0.01439 0.000001000.00000 126 D64 -0.02271 0.00082 0.000001000.00000 127 D65 0.00185 -0.03855 0.000001000.00000 128 D66 0.08512 -0.26727 0.000001000.00000 129 D67 -0.01814 0.01078 0.000001000.00000 130 D68 0.10901 -0.00190 0.000001000.00000 131 D69 0.19228 -0.23061 0.000001000.00000 132 D70 0.08902 0.04743 0.000001000.00000 133 D71 0.07888 -0.01237 0.000001000.00000 134 D72 0.16214 -0.24108 0.000001000.00000 135 D73 0.05888 0.03696 0.000001000.00000 136 D74 0.07443 0.03352 0.000001000.00000 137 D75 -0.03372 0.25066 0.000001000.00000 138 D76 0.07193 -0.02653 0.000001000.00000 RFO step: Lambda0=3.169840786D-02 Lambda=-1.41517854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02218367 RMS(Int)= 0.00089242 Iteration 2 RMS(Cart)= 0.00064489 RMS(Int)= 0.00062012 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00062012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10431 0.00044 0.00000 0.00369 0.00368 2.10800 R2 2.09740 0.00138 0.00000 0.00301 0.00309 2.10049 R3 2.74654 0.00647 0.00000 -0.00985 -0.01018 2.73636 R4 3.09227 -0.00918 0.00000 -0.02036 -0.02052 3.07175 R5 4.22905 0.00591 0.00000 0.11030 0.11050 4.33955 R6 4.55881 0.00742 0.00000 0.06083 0.06123 4.62004 R7 2.07846 0.00161 0.00000 -0.00209 -0.00186 2.07660 R8 2.06447 -0.00150 0.00000 -0.01213 -0.01183 2.05264 R9 3.78555 -0.01391 0.00000 0.19224 0.19115 3.97669 R10 3.67906 0.00214 0.00000 -0.05027 -0.04990 3.62916 R11 5.01191 0.00782 0.00000 0.06864 0.06862 5.08053 R12 2.09766 0.00093 0.00000 0.00370 0.00372 2.10137 R13 2.09518 0.00070 0.00000 0.00236 0.00236 2.09754 R14 2.74091 0.00484 0.00000 0.00168 0.00192 2.74283 R15 2.07696 0.00034 0.00000 0.00030 0.00030 2.07727 R16 2.55744 -0.00119 0.00000 0.00563 0.00605 2.56349 R17 2.09165 0.00017 0.00000 0.00177 0.00177 2.09342 R18 2.67413 0.00734 0.00000 -0.01249 -0.01287 2.66125 R19 2.07063 0.00157 0.00000 -0.00554 -0.00564 2.06499 R20 2.07724 0.00121 0.00000 -0.00318 -0.00318 2.07406 A1 2.01829 -0.00105 0.00000 -0.02177 -0.02267 1.99562 A2 1.96682 -0.00209 0.00000 -0.00698 -0.00713 1.95970 A3 1.69526 0.00412 0.00000 0.02279 0.02311 1.71836 A4 2.06267 -0.00162 0.00000 -0.00947 -0.00974 2.05293 A5 1.73246 0.00330 0.00000 0.03735 0.03757 1.77003 A6 1.93044 -0.00045 0.00000 -0.00652 -0.00699 1.92345 A7 1.19693 -0.00346 0.00000 -0.03051 -0.03053 1.16640 A8 1.28175 -0.00185 0.00000 -0.01952 -0.01971 1.26204 A9 1.98102 -0.00191 0.00000 0.00568 0.00448 1.98550 A10 2.18690 -0.00238 0.00000 0.03835 0.03724 2.22414 A11 1.97425 -0.00077 0.00000 -0.01888 -0.01864 1.95561 A12 2.07116 0.00206 0.00000 -0.01342 -0.01655 2.05461 A13 1.55744 0.00394 0.00000 -0.04707 -0.04775 1.50969 A14 1.45611 0.00448 0.00000 -0.03533 -0.03461 1.42150 A15 1.53024 -0.00413 0.00000 0.05238 0.05234 1.58258 A16 1.24706 -0.00184 0.00000 0.02072 0.02070 1.26775 A17 1.71391 0.00324 0.00000 0.02970 0.03012 1.74404 A18 1.91008 0.00006 0.00000 0.00505 0.00493 1.91501 A19 1.72814 0.00361 0.00000 0.01562 0.01563 1.74377 A20 1.96822 -0.00103 0.00000 -0.01305 -0.01352 1.95470 A21 2.08302 -0.00225 0.00000 -0.02179 -0.02227 2.06076 A22 2.00696 -0.00155 0.00000 -0.00060 -0.00100 2.00596 A23 1.18483 -0.00290 0.00000 -0.03567 -0.03567 1.14915 A24 1.05867 -0.00304 0.00000 -0.00178 -0.00212 1.05655 A25 1.61551 0.00202 0.00000 -0.02677 -0.02659 1.58892 A26 1.79187 -0.00107 0.00000 0.01627 0.01637 1.80825 A27 2.07519 -0.00027 0.00000 -0.00743 -0.00769 2.06750 A28 2.08789 -0.00188 0.00000 -0.00252 -0.00229 2.08559 A29 2.08455 0.00173 0.00000 0.00692 0.00684 2.09139 A30 1.82181 0.00017 0.00000 -0.02081 -0.02152 1.80029 A31 1.75727 0.00134 0.00000 0.00466 0.00524 1.76251 A32 0.95574 -0.00389 0.00000 0.01347 0.01387 0.96962 A33 2.01681 0.00405 0.00000 0.01018 0.01019 2.02700 A34 2.18126 -0.00373 0.00000 0.00789 0.00761 2.18887 A35 2.06131 -0.00046 0.00000 -0.01778 -0.01755 2.04376 A36 1.63589 0.00485 0.00000 -0.02260 -0.02235 1.61354 A37 1.48250 0.00342 0.00000 -0.05988 -0.05944 1.42306 A38 1.88209 -0.00112 0.00000 -0.01266 -0.01264 1.86945 A39 2.22255 -0.00081 0.00000 0.01508 0.01168 2.23422 A40 2.02236 -0.00106 0.00000 0.01368 0.01291 2.03527 A41 1.99787 -0.00046 0.00000 0.00111 -0.00033 1.99754 A42 1.61132 -0.00389 0.00000 0.07217 0.07199 1.68331 D1 2.29538 0.00582 0.00000 0.05120 0.05039 2.34577 D2 -1.54053 -0.00078 0.00000 0.00000 0.00009 -1.54044 D3 -2.35199 -0.00592 0.00000 -0.02661 -0.02611 -2.37810 D4 1.52346 0.00123 0.00000 0.02690 0.02637 1.54983 D5 0.46706 -0.00011 0.00000 0.09919 0.09977 0.56683 D6 -2.35355 0.00736 0.00000 -0.00563 -0.00655 -2.36010 D7 2.20849 0.00326 0.00000 0.03573 0.03565 2.24414 D8 2.89520 -0.00665 0.00000 0.04131 0.04216 2.93736 D9 0.07459 0.00082 0.00000 -0.06351 -0.06416 0.01043 D10 -1.64655 -0.00328 0.00000 -0.02215 -0.02196 -1.66851 D11 -1.40944 -0.00373 0.00000 0.07904 0.07961 -1.32983 D12 2.05314 0.00375 0.00000 -0.02578 -0.02671 2.02643 D13 0.33199 -0.00036 0.00000 0.01558 0.01549 0.34749 D14 -1.07460 -0.00068 0.00000 -0.03839 -0.03811 -1.11271 D15 0.98044 -0.00027 0.00000 -0.03709 -0.03685 0.94359 D16 3.08596 -0.00017 0.00000 -0.02791 -0.02794 3.05802 D17 -3.12592 -0.00136 0.00000 -0.02990 -0.03008 3.12718 D18 -1.07088 -0.00095 0.00000 -0.02861 -0.02882 -1.09970 D19 1.03465 -0.00086 0.00000 -0.01943 -0.01991 1.01473 D20 0.97686 -0.00116 0.00000 -0.03725 -0.03720 0.93967 D21 3.03191 -0.00075 0.00000 -0.03596 -0.03593 2.99597 D22 -1.14575 -0.00065 0.00000 -0.02678 -0.02703 -1.17278 D23 -0.82162 0.00263 0.00000 -0.00801 -0.00763 -0.82925 D24 0.74817 -0.00367 0.00000 -0.03085 -0.03086 0.71731 D25 2.87733 -0.00436 0.00000 -0.02213 -0.02215 2.85518 D26 -1.29491 -0.00218 0.00000 -0.01961 -0.01987 -1.31477 D27 1.77478 -0.00041 0.00000 -0.01920 -0.01888 1.75590 D28 -1.66467 -0.00817 0.00000 0.08817 0.08671 -1.57795 D29 -0.23205 -0.00106 0.00000 0.02291 0.02304 -0.20901 D30 -1.38892 -0.00084 0.00000 0.02578 0.02683 -1.36209 D31 2.08871 0.00770 0.00000 -0.08777 -0.08715 2.00156 D32 0.59630 0.00100 0.00000 -0.01603 -0.01619 0.58011 D33 0.62918 0.00109 0.00000 -0.01030 -0.01021 0.61897 D34 -1.59072 0.00215 0.00000 -0.02596 -0.02578 -1.61650 D35 2.70104 0.00161 0.00000 -0.00780 -0.00799 2.69305 D36 2.64222 0.00067 0.00000 -0.02950 -0.02918 2.61304 D37 0.42232 0.00173 0.00000 -0.04516 -0.04476 0.37756 D38 -1.56911 0.00119 0.00000 -0.02700 -0.02696 -1.59608 D39 -1.56438 0.00185 0.00000 -0.03372 -0.03377 -1.59816 D40 2.49890 0.00291 0.00000 -0.04937 -0.04935 2.44955 D41 0.50747 0.00237 0.00000 -0.03121 -0.03156 0.47591 D42 0.43427 -0.00002 0.00000 -0.01910 -0.02125 0.41302 D43 0.83223 0.00226 0.00000 -0.04746 -0.04688 0.78535 D44 2.92843 0.00731 0.00000 -0.04204 -0.04152 2.88690 D45 -1.31308 0.00638 0.00000 -0.06921 -0.06840 -1.38148 D46 -1.52215 -0.00151 0.00000 -0.01261 -0.01252 -1.53467 D47 2.32435 0.00553 0.00000 0.03471 0.03401 2.35836 D48 -1.78063 -0.00059 0.00000 0.04640 0.04653 -1.73410 D49 1.07616 -0.00192 0.00000 0.03568 0.03571 1.11187 D50 -2.29285 -0.00524 0.00000 -0.02395 -0.02350 -2.31634 D51 2.67403 -0.00599 0.00000 0.00815 0.00846 2.68249 D52 -0.75237 -0.00731 0.00000 -0.00257 -0.00235 -0.75472 D53 1.56847 0.00176 0.00000 0.02936 0.02945 1.59792 D54 0.25216 0.00102 0.00000 0.06146 0.06141 0.31357 D55 3.10895 -0.00031 0.00000 0.05074 0.05060 -3.12364 D56 0.22878 0.00056 0.00000 0.01645 0.01644 0.24522 D57 -1.68336 -0.00293 0.00000 0.01884 0.01872 -1.66463 D58 1.22011 -0.00355 0.00000 0.01791 0.01761 1.23772 D59 -0.87527 0.00455 0.00000 0.00989 0.01035 -0.86492 D60 -2.78741 0.00106 0.00000 0.01229 0.01263 -2.77478 D61 0.11606 0.00044 0.00000 0.01136 0.01152 0.12758 D62 1.97998 0.00289 0.00000 -0.00325 -0.00302 1.97696 D63 0.06784 -0.00060 0.00000 -0.00085 -0.00074 0.06711 D64 2.97131 -0.00122 0.00000 -0.00178 -0.00185 2.96946 D65 0.52477 0.00056 0.00000 -0.01907 -0.01922 0.50555 D66 2.03411 0.00853 0.00000 -0.11131 -0.11194 1.92216 D67 -1.42800 -0.00054 0.00000 0.00417 0.00429 -1.42371 D68 -0.92261 0.00043 0.00000 0.00691 0.00712 -0.91550 D69 0.58672 0.00840 0.00000 -0.08533 -0.08560 0.50112 D70 -2.87538 -0.00067 0.00000 0.03015 0.03063 -2.84475 D71 1.97532 0.00033 0.00000 0.00953 0.00948 1.98480 D72 -2.79853 0.00830 0.00000 -0.08271 -0.08324 -2.88177 D73 0.02255 -0.00077 0.00000 0.03277 0.03299 0.05555 D74 -0.23385 -0.00094 0.00000 0.02038 0.02034 -0.21351 D75 -1.81924 -0.00972 0.00000 0.09564 0.09646 -1.72278 D76 1.63907 -0.00066 0.00000 -0.02038 -0.01968 1.61939 Item Value Threshold Converged? Maximum Force 0.013913 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.079747 0.001800 NO RMS Displacement 0.022322 0.001200 NO Predicted change in Energy= 7.092354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929675 -1.062705 0.484636 2 1 0 -1.141948 -1.843148 0.606052 3 1 0 -2.868742 -1.268949 1.042419 4 6 0 -1.388749 0.278728 0.553363 5 1 0 -0.367750 0.365296 0.156348 6 1 0 -1.791078 1.125572 1.101846 7 6 0 -2.377486 -1.410106 -1.038856 8 1 0 -1.429921 -1.181510 -1.574023 9 1 0 -2.648736 -2.483798 -1.113937 10 6 0 -3.487077 -0.486690 -1.189817 11 1 0 -4.509196 -0.870817 -1.063117 12 6 0 -3.256617 0.849008 -1.135057 13 1 0 -4.130779 1.485627 -0.894741 14 6 0 -1.987209 1.456699 -1.084509 15 1 0 -1.044997 1.081847 -1.491711 16 1 0 -1.956137 2.503958 -0.757579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115503 0.000000 3 H 1.111533 1.871347 0.000000 4 C 1.448021 2.136830 2.196556 0.000000 5 H 2.141629 2.383032 3.116223 1.098888 0.000000 6 H 2.277875 3.079039 2.626523 1.086208 1.870254 7 C 1.625500 2.102333 2.143120 2.522880 2.935917 8 H 2.121779 2.296393 2.987243 2.580651 2.552450 9 H 2.256544 2.374702 2.484780 3.463958 3.864436 10 C 2.358196 3.250347 2.444820 2.833288 3.502606 11 H 3.014347 3.881999 2.698681 3.697520 4.490730 12 C 2.835283 3.840702 3.062286 2.581650 3.201134 13 H 3.638892 4.718711 3.596250 3.327512 4.064519 14 C 2.968657 3.802821 3.567924 2.104375 2.313770 15 H 3.047574 3.600778 3.908209 2.223847 1.920470 16 H 3.776888 4.628145 4.278746 2.644267 2.816400 6 7 8 9 10 6 H 0.000000 7 C 3.369888 0.000000 8 H 3.551526 1.111998 0.000000 9 H 4.321207 1.109968 1.842049 0.000000 10 C 3.275290 1.451440 2.205058 2.167260 0.000000 11 H 4.007593 2.199002 3.136797 2.462844 1.099242 12 C 2.688499 2.426051 2.766318 3.387855 1.356540 13 H 3.096804 3.388226 3.856122 4.242739 2.095580 14 C 2.219969 2.893608 2.740500 3.995748 2.457123 15 H 2.699090 2.861893 2.297330 3.927915 2.918082 16 H 2.320485 3.946714 3.811319 5.048207 3.387415 11 12 13 14 15 11 H 0.000000 12 C 2.128833 0.000000 13 H 2.392568 1.107788 0.000000 14 C 3.431939 1.408275 2.152148 0.000000 15 H 3.999658 2.252260 3.168826 1.092744 0.000000 16 H 4.242708 2.138363 2.405177 1.097543 1.841609 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 -1.274402 0.668161 -0.354417 2 1 0 -2.140429 1.139054 0.167699 3 1 0 -1.521570 0.224711 -1.343238 4 6 0 -0.073484 1.471709 -0.260231 5 1 0 0.005768 2.041381 0.676117 6 1 0 0.627215 1.707560 -1.055996 7 6 0 -1.133481 -0.662353 0.568690 8 1 0 -0.872203 -0.193259 1.542458 9 1 0 -2.107113 -1.193641 0.611128 10 6 0 -0.087039 -1.359636 -0.156178 11 1 0 -0.375131 -2.166887 -0.844424 12 6 0 1.146796 -0.803301 -0.247515 13 1 0 1.784826 -1.164661 -1.077895 14 6 0 1.571569 0.355744 0.430292 15 1 0 1.222075 0.739004 1.392090 16 1 0 2.476806 0.844792 0.048221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8388140 4.0792328 2.6659029 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 144.7282967417 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998534 -0.003205 -0.006553 -0.053640 Ang= -6.21 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) = 0.102818091702 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0048 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 -0.007231732 -0.018559329 -0.027841394 2 1 0.001947833 -0.000299023 0.015007789 3 1 0.005623638 0.002252653 0.013991141 4 6 -0.003838414 0.031434007 -0.040015753 5 1 0.009524820 -0.001210317 0.015863776 6 1 0.000621954 -0.007628383 0.021171521 7 6 0.009964623 0.011289086 0.030050807 8 1 -0.004112691 -0.001492714 -0.015121608 9 1 -0.000053755 -0.000259484 -0.001422303 10 6 -0.005242285 0.004845743 -0.010685894 11 1 0.000152737 -0.002039458 -0.005535077 12 6 -0.019231376 0.000078484 -0.006745830 13 1 0.000876072 0.003905926 -0.007586778 14 6 0.015437347 -0.026526314 0.043682595 15 1 -0.006116994 0.002147901 -0.023565699 16 1 0.001678224 0.002061221 -0.001247293 ------------------------------------------------------------------- Cartesian Forces: Max 0.043682595 RMS 0.014869521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012414593 RMS 0.003242752 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 --- -0.01120 0.00029 0.00429 0.00577 0.00740 Eigenvalues --- 0.01289 0.01327 0.01542 0.01647 0.02042 Eigenvalues --- 0.02231 0.02348 0.02395 0.02673 0.02893 Eigenvalues --- 0.03302 0.03447 0.03872 0.03986 0.04362 Eigenvalues --- 0.04948 0.05332 0.05592 0.06098 0.07455 Eigenvalues --- 0.08865 0.09987 0.10549 0.29116 0.31383 Eigenvalues --- 0.31529 0.34183 0.35158 0.36365 0.36652 Eigenvalues --- 0.37267 0.37926 0.38223 0.45469 0.52119 Eigenvalues --- 0.60109 0.685561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D28 D72 1 0.44928 -0.27000 0.25326 0.23674 -0.23293 D69 D31 D6 D8 A42 1 -0.22821 -0.20828 -0.17763 0.17327 0.15515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00635 -0.00620 -0.03403 -0.01120 2 R2 0.00553 -0.01096 0.00438 0.00029 3 R3 0.04981 -0.05486 0.00138 0.00429 4 R4 -0.21052 0.14459 0.00305 0.00577 5 R5 0.13057 -0.03474 -0.00755 0.00740 6 R6 0.18811 -0.03192 0.00050 0.01289 7 R7 -0.00091 -0.01188 0.00615 0.01327 8 R8 -0.02197 -0.01267 0.00379 0.01542 9 R9 -0.03840 0.44928 0.00363 0.01647 10 R10 0.01907 -0.07578 -0.00101 0.02042 11 R11 0.31767 -0.01765 -0.00281 0.02231 12 R12 0.00245 -0.00146 -0.00027 0.02348 13 R13 0.00242 -0.00208 0.00188 0.02395 14 R14 0.05273 -0.02920 -0.00422 0.02673 15 R15 -0.00429 0.00299 0.00184 0.02893 16 R16 -0.03484 0.02903 0.00308 0.03302 17 R17 -0.00188 0.00720 -0.00005 0.03447 18 R18 0.03201 -0.04401 0.00111 0.03872 19 R19 0.00042 -0.01539 -0.00080 0.03986 20 R20 -0.00090 -0.00733 0.00001 0.04362 21 A1 -0.04588 0.02000 -0.00070 0.04948 22 A2 -0.04375 0.02422 0.00128 0.05332 23 A3 0.08797 -0.04481 0.00055 0.05592 24 A4 -0.03076 0.01635 -0.00041 0.06098 25 A5 0.08964 -0.03978 -0.00143 0.07455 26 A6 -0.01558 0.00275 0.00659 0.08865 27 A7 -0.07887 0.03609 0.00067 0.09987 28 A8 -0.05711 0.03773 0.00192 0.10549 29 A9 -0.02630 0.04206 0.00077 0.29116 30 A10 0.00531 0.05068 0.00099 0.31383 31 A11 0.00562 -0.01683 0.00055 0.31529 32 A12 0.00589 -0.04312 0.00075 0.34183 33 A13 0.04391 -0.10715 -0.00044 0.35158 34 A14 0.02544 -0.12393 0.00025 0.36365 35 A15 -0.01272 0.11376 0.00061 0.36652 36 A16 -0.07754 0.09349 0.00035 0.37267 37 A17 0.08084 -0.04932 -0.00059 0.37926 38 A18 -0.01843 -0.00610 0.00147 0.38223 39 A19 0.09621 -0.02443 0.00284 0.45469 40 A20 -0.02300 0.00399 0.00194 0.52119 41 A21 -0.05869 0.03683 0.00416 0.60109 42 A22 -0.03700 0.01881 0.00284 0.68556 43 A23 -0.07059 0.03695 0.000001000.00000 44 A24 -0.07182 0.03092 0.000001000.00000 45 A25 0.05177 -0.06181 0.000001000.00000 46 A26 -0.02358 0.03900 0.000001000.00000 47 A27 -0.01438 -0.02011 0.000001000.00000 48 A28 -0.00814 0.03295 0.000001000.00000 49 A29 0.01179 -0.01164 0.000001000.00000 50 A30 -0.01562 -0.03432 0.000001000.00000 51 A31 0.08951 -0.01700 0.000001000.00000 52 A32 -0.09836 0.06138 0.000001000.00000 53 A33 0.01232 -0.01934 0.000001000.00000 54 A34 0.01033 0.05243 0.000001000.00000 55 A35 -0.02839 -0.03329 0.000001000.00000 56 A36 0.06642 -0.08212 0.000001000.00000 57 A37 0.01383 -0.13200 0.000001000.00000 58 A38 -0.01422 0.00200 0.000001000.00000 59 A39 0.00237 0.02677 0.000001000.00000 60 A40 -0.01870 0.01445 0.000001000.00000 61 A41 0.00266 0.00255 0.000001000.00000 62 A42 0.01851 0.15515 0.000001000.00000 63 D1 0.13516 -0.06115 0.000001000.00000 64 D2 -0.01147 0.01304 0.000001000.00000 65 D3 -0.11311 0.07910 0.000001000.00000 66 D4 0.04813 -0.00293 0.000001000.00000 67 D5 0.12982 0.09456 0.000001000.00000 68 D6 0.21413 -0.17763 0.000001000.00000 69 D7 0.17257 -0.02130 0.000001000.00000 70 D8 -0.02931 0.17327 0.000001000.00000 71 D9 0.05499 -0.09892 0.000001000.00000 72 D10 0.01343 0.05741 0.000001000.00000 73 D11 0.05578 0.13414 0.000001000.00000 74 D12 0.14009 -0.13805 0.000001000.00000 75 D13 0.09853 0.01828 0.000001000.00000 76 D14 -0.02373 -0.00422 0.000001000.00000 77 D15 -0.01663 -0.02662 0.000001000.00000 78 D16 -0.01621 -0.02050 0.000001000.00000 79 D17 -0.02615 -0.00101 0.000001000.00000 80 D18 -0.01905 -0.02341 0.000001000.00000 81 D19 -0.01863 -0.01729 0.000001000.00000 82 D20 -0.03519 0.00192 0.000001000.00000 83 D21 -0.02808 -0.02047 0.000001000.00000 84 D22 -0.02766 -0.01436 0.000001000.00000 85 D23 0.05320 -0.04414 0.000001000.00000 86 D24 -0.08457 0.02271 0.000001000.00000 87 D25 -0.11157 0.02885 0.000001000.00000 88 D26 -0.08802 0.00510 0.000001000.00000 89 D27 0.09859 -0.01826 0.000001000.00000 90 D28 0.02351 0.23674 0.000001000.00000 91 D29 0.07567 0.04368 0.000001000.00000 92 D30 -0.04911 0.08290 0.000001000.00000 93 D31 0.04150 -0.20828 0.000001000.00000 94 D32 -0.02186 -0.02604 0.000001000.00000 95 D33 -0.13943 -0.03068 0.000001000.00000 96 D34 -0.13064 -0.07879 0.000001000.00000 97 D35 -0.13761 -0.04559 0.000001000.00000 98 D36 -0.14902 -0.03163 0.000001000.00000 99 D37 -0.14024 -0.07974 0.000001000.00000 100 D38 -0.14721 -0.04654 0.000001000.00000 101 D39 -0.15588 -0.03490 0.000001000.00000 102 D40 -0.14709 -0.08301 0.000001000.00000 103 D41 -0.15406 -0.04982 0.000001000.00000 104 D42 -0.15856 -0.03266 0.000001000.00000 105 D43 -0.04363 -0.07550 0.000001000.00000 106 D44 -0.00143 -0.11553 0.000001000.00000 107 D45 -0.08477 -0.15156 0.000001000.00000 108 D46 -0.01140 0.03037 0.000001000.00000 109 D47 0.14482 -0.04783 0.000001000.00000 110 D48 -0.01559 0.05542 0.000001000.00000 111 D49 -0.05347 0.05781 0.000001000.00000 112 D50 -0.12116 0.06956 0.000001000.00000 113 D51 -0.14987 0.11606 0.000001000.00000 114 D52 -0.18775 0.11845 0.000001000.00000 115 D53 0.03413 -0.00508 0.000001000.00000 116 D54 0.00541 0.04142 0.000001000.00000 117 D55 -0.03247 0.04381 0.000001000.00000 118 D56 0.06052 0.01615 0.000001000.00000 119 D57 -0.04183 0.06522 0.000001000.00000 120 D58 -0.07433 0.05871 0.000001000.00000 121 D59 0.15501 -0.03897 0.000001000.00000 122 D60 0.05266 0.01010 0.000001000.00000 123 D61 0.02016 0.00358 0.000001000.00000 124 D62 0.11207 -0.03785 0.000001000.00000 125 D63 0.00972 0.01122 0.000001000.00000 126 D64 -0.02277 0.00470 0.000001000.00000 127 D65 -0.00344 -0.03564 0.000001000.00000 128 D66 0.06606 -0.27000 0.000001000.00000 129 D67 -0.01943 0.00395 0.000001000.00000 130 D68 0.10863 0.00614 0.000001000.00000 131 D69 0.17812 -0.22821 0.000001000.00000 132 D70 0.09264 0.04574 0.000001000.00000 133 D71 0.08090 0.00143 0.000001000.00000 134 D72 0.15039 -0.23293 0.000001000.00000 135 D73 0.06491 0.04102 0.000001000.00000 136 D74 0.07686 0.03793 0.000001000.00000 137 D75 -0.01893 0.25326 0.000001000.00000 138 D76 0.06711 -0.01683 0.000001000.00000 RFO step: Lambda0=2.888538862D-02 Lambda=-1.02544005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.02582664 RMS(Int)= 0.00134996 Iteration 2 RMS(Cart)= 0.00087374 RMS(Int)= 0.00087021 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00087021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10800 0.00031 0.00000 0.00182 0.00190 2.10989 R2 2.10049 0.00112 0.00000 0.00371 0.00406 2.10456 R3 2.73636 0.00555 0.00000 -0.00839 -0.00819 2.72818 R4 3.07175 -0.00777 0.00000 -0.01685 -0.01701 3.05474 R5 4.33955 0.00466 0.00000 0.07718 0.07712 4.41667 R6 4.62004 0.00567 0.00000 0.04122 0.04182 4.66186 R7 2.07660 0.00172 0.00000 -0.00676 -0.00676 2.06984 R8 2.05264 0.00064 0.00000 0.00140 0.00213 2.05477 R9 3.97669 -0.01241 0.00000 0.21433 0.21256 4.18925 R10 3.62916 0.00222 0.00000 -0.03824 -0.03638 3.59278 R11 5.08053 0.00650 0.00000 0.04976 0.04885 5.12938 R12 2.10137 0.00074 0.00000 0.00370 0.00376 2.10513 R13 2.09754 0.00036 0.00000 0.00205 0.00205 2.09958 R14 2.74283 0.00291 0.00000 -0.00184 -0.00184 2.74099 R15 2.07727 -0.00007 0.00000 0.00065 0.00065 2.07792 R16 2.56349 -0.00160 0.00000 0.00413 0.00412 2.56761 R17 2.09342 -0.00009 0.00000 0.00157 0.00157 2.09499 R18 2.66125 0.00582 0.00000 -0.01180 -0.01218 2.64908 R19 2.06499 0.00218 0.00000 -0.00281 -0.00216 2.06282 R20 2.07406 0.00164 0.00000 -0.00035 -0.00035 2.07371 A1 1.99562 -0.00115 0.00000 -0.01374 -0.01421 1.98140 A2 1.95970 -0.00167 0.00000 -0.00328 -0.00365 1.95604 A3 1.71836 0.00368 0.00000 0.02026 0.02056 1.73892 A4 2.05293 -0.00137 0.00000 -0.01241 -0.01199 2.04094 A5 1.77003 0.00241 0.00000 0.02014 0.02002 1.79005 A6 1.92345 -0.00036 0.00000 -0.00080 -0.00127 1.92217 A7 1.16640 -0.00304 0.00000 -0.02820 -0.02827 1.13813 A8 1.26204 -0.00150 0.00000 -0.00270 -0.00310 1.25894 A9 1.98550 -0.00113 0.00000 0.02304 0.02215 2.00765 A10 2.22414 -0.00302 0.00000 -0.00929 -0.01208 2.21206 A11 1.95561 -0.00068 0.00000 -0.02228 -0.02302 1.93260 A12 2.05461 0.00284 0.00000 0.01155 0.00682 2.06143 A13 1.50969 0.00398 0.00000 -0.03608 -0.03662 1.47308 A14 1.42150 0.00379 0.00000 -0.05759 -0.05722 1.36428 A15 1.58258 -0.00403 0.00000 0.04586 0.04442 1.62700 A16 1.26775 -0.00180 0.00000 0.04838 0.04894 1.31669 A17 1.74404 0.00246 0.00000 0.01299 0.01298 1.75702 A18 1.91501 -0.00001 0.00000 -0.00166 -0.00163 1.91338 A19 1.74377 0.00331 0.00000 0.02500 0.02520 1.76897 A20 1.95470 -0.00078 0.00000 -0.01097 -0.01109 1.94360 A21 2.06076 -0.00205 0.00000 -0.01279 -0.01300 2.04775 A22 2.00596 -0.00147 0.00000 -0.00351 -0.00396 2.00200 A23 1.14915 -0.00221 0.00000 -0.02311 -0.02300 1.12615 A24 1.05655 -0.00260 0.00000 -0.00501 -0.00533 1.05123 A25 1.58892 0.00224 0.00000 -0.00426 -0.00382 1.58510 A26 1.80825 -0.00114 0.00000 0.00179 0.00169 1.80994 A27 2.06750 0.00004 0.00000 -0.00877 -0.00886 2.05864 A28 2.08559 -0.00113 0.00000 0.01094 0.01139 2.09699 A29 2.09139 0.00074 0.00000 -0.00455 -0.00498 2.08641 A30 1.80029 0.00045 0.00000 -0.02357 -0.02412 1.77617 A31 1.76251 0.00160 0.00000 0.03218 0.03295 1.79546 A32 0.96962 -0.00323 0.00000 0.01288 0.01266 0.98228 A33 2.02700 0.00238 0.00000 0.00226 0.00258 2.02958 A34 2.18887 -0.00313 0.00000 0.01342 0.01270 2.20157 A35 2.04376 0.00073 0.00000 -0.01093 -0.01090 2.03286 A36 1.61354 0.00433 0.00000 -0.01312 -0.01272 1.60082 A37 1.42306 0.00292 0.00000 -0.07282 -0.07259 1.35047 A38 1.86945 -0.00043 0.00000 -0.00522 -0.00553 1.86392 A39 2.23422 -0.00011 0.00000 0.01707 0.01317 2.24739 A40 2.03527 -0.00103 0.00000 0.00412 0.00351 2.03878 A41 1.99754 -0.00026 0.00000 -0.00250 -0.00341 1.99414 A42 1.68331 -0.00347 0.00000 0.08997 0.08983 1.77314 D1 2.34577 0.00452 0.00000 0.03560 0.03513 2.38090 D2 -1.54044 -0.00072 0.00000 -0.00235 -0.00196 -1.54241 D3 -2.37810 -0.00468 0.00000 -0.00905 -0.00864 -2.38674 D4 1.54983 0.00099 0.00000 0.02704 0.02675 1.57657 D5 0.56683 -0.00064 0.00000 0.11065 0.11142 0.67825 D6 -2.36010 0.00632 0.00000 -0.03294 -0.03269 -2.39279 D7 2.24414 0.00322 0.00000 0.06759 0.06653 2.31067 D8 2.93736 -0.00597 0.00000 0.07091 0.07209 3.00945 D9 0.01043 0.00098 0.00000 -0.07268 -0.07202 -0.06159 D10 -1.66851 -0.00211 0.00000 0.02786 0.02720 -1.64131 D11 -1.32983 -0.00398 0.00000 0.08846 0.08933 -1.24050 D12 2.02643 0.00297 0.00000 -0.05513 -0.05478 1.97164 D13 0.34749 -0.00012 0.00000 0.04541 0.04444 0.39192 D14 -1.11271 -0.00052 0.00000 -0.03674 -0.03661 -1.14932 D15 0.94359 -0.00018 0.00000 -0.04332 -0.04334 0.90026 D16 3.05802 -0.00013 0.00000 -0.03492 -0.03516 3.02286 D17 3.12718 -0.00107 0.00000 -0.03382 -0.03382 3.09336 D18 -1.09970 -0.00073 0.00000 -0.04040 -0.04055 -1.14025 D19 1.01473 -0.00068 0.00000 -0.03200 -0.03237 0.98236 D20 0.93967 -0.00071 0.00000 -0.03073 -0.03096 0.90871 D21 2.99597 -0.00038 0.00000 -0.03731 -0.03768 2.95829 D22 -1.17278 -0.00032 0.00000 -0.02891 -0.02951 -1.20229 D23 -0.82925 0.00222 0.00000 -0.01310 -0.01287 -0.84213 D24 0.71731 -0.00288 0.00000 -0.03405 -0.03402 0.68328 D25 2.85518 -0.00342 0.00000 -0.04005 -0.04031 2.81487 D26 -1.31477 -0.00218 0.00000 -0.04575 -0.04634 -1.36111 D27 1.75590 -0.00011 0.00000 -0.00211 -0.00388 1.75202 D28 -1.57795 -0.00706 0.00000 0.12353 0.12429 -1.45366 D29 -0.20901 -0.00102 0.00000 0.03597 0.03614 -0.17287 D30 -1.36209 -0.00074 0.00000 0.05430 0.05393 -1.30816 D31 2.00156 0.00691 0.00000 -0.09532 -0.09565 1.90591 D32 0.58011 0.00088 0.00000 -0.01914 -0.01813 0.56198 D33 0.61897 0.00027 0.00000 -0.05035 -0.04977 0.56920 D34 -1.61650 0.00124 0.00000 -0.07422 -0.07339 -1.68989 D35 2.69305 0.00070 0.00000 -0.05201 -0.05186 2.64118 D36 2.61304 0.00062 0.00000 -0.04295 -0.04241 2.57063 D37 0.37756 0.00158 0.00000 -0.06682 -0.06602 0.31154 D38 -1.59608 0.00105 0.00000 -0.04460 -0.04450 -1.64057 D39 -1.59816 0.00213 0.00000 -0.01498 -0.01508 -1.61324 D40 2.44955 0.00309 0.00000 -0.03884 -0.03869 2.41086 D41 0.47591 0.00256 0.00000 -0.01663 -0.01717 0.45874 D42 0.41302 0.00022 0.00000 -0.04662 -0.05022 0.36281 D43 0.78535 0.00261 0.00000 -0.03080 -0.03036 0.75498 D44 2.88690 0.00597 0.00000 -0.02449 -0.02405 2.86286 D45 -1.38148 0.00615 0.00000 -0.06070 -0.05953 -1.44101 D46 -1.53467 -0.00112 0.00000 0.00383 0.00362 -1.53105 D47 2.35836 0.00460 0.00000 0.03772 0.03735 2.39571 D48 -1.73410 -0.00106 0.00000 0.01655 0.01624 -1.71786 D49 1.11187 -0.00223 0.00000 0.00685 0.00636 1.11823 D50 -2.31634 -0.00417 0.00000 -0.01260 -0.01223 -2.32858 D51 2.68249 -0.00529 0.00000 -0.00970 -0.00982 2.67267 D52 -0.75472 -0.00647 0.00000 -0.01939 -0.01970 -0.77443 D53 1.59792 0.00144 0.00000 0.02549 0.02572 1.62364 D54 0.31357 0.00032 0.00000 0.02839 0.02814 0.34171 D55 -3.12364 -0.00086 0.00000 0.01869 0.01825 -3.10539 D56 0.24522 0.00024 0.00000 0.02739 0.02732 0.27254 D57 -1.66463 -0.00293 0.00000 0.00233 0.00164 -1.66299 D58 1.23772 -0.00287 0.00000 0.02447 0.02320 1.26093 D59 -0.86492 0.00380 0.00000 0.03235 0.03274 -0.83218 D60 -2.77478 0.00063 0.00000 0.00728 0.00707 -2.76770 D61 0.12758 0.00068 0.00000 0.02943 0.02863 0.15621 D62 1.97696 0.00248 0.00000 0.02185 0.02210 1.99907 D63 0.06711 -0.00069 0.00000 -0.00322 -0.00357 0.06354 D64 2.96946 -0.00063 0.00000 0.01893 0.01799 2.98745 D65 0.50555 0.00104 0.00000 -0.01496 -0.01518 0.49037 D66 1.92216 0.00816 0.00000 -0.11918 -0.12020 1.80197 D67 -1.42371 -0.00062 0.00000 -0.00272 -0.00266 -1.42637 D68 -0.91550 0.00053 0.00000 0.01973 0.01994 -0.89556 D69 0.50112 0.00765 0.00000 -0.08450 -0.08508 0.41604 D70 -2.84475 -0.00112 0.00000 0.03196 0.03246 -2.81229 D71 1.98480 0.00078 0.00000 0.04372 0.04320 2.02800 D72 -2.88177 0.00790 0.00000 -0.06050 -0.06182 -2.94359 D73 0.05555 -0.00087 0.00000 0.05595 0.05572 0.11126 D74 -0.21351 -0.00088 0.00000 0.03322 0.03312 -0.18039 D75 -1.72278 -0.00878 0.00000 0.11113 0.11247 -1.61031 D76 1.61939 -0.00009 0.00000 -0.00381 -0.00321 1.61618 Item Value Threshold Converged? Maximum Force 0.012415 0.000450 NO RMS Force 0.003243 0.000300 NO Maximum Displacement 0.086022 0.001800 NO RMS Displacement 0.026261 0.001200 NO Predicted change in Energy= 8.077664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927967 -1.082284 0.498105 2 1 0 -1.168905 -1.887752 0.645201 3 1 0 -2.870867 -1.250891 1.066260 4 6 0 -1.343228 0.235292 0.577545 5 1 0 -0.354199 0.331907 0.116902 6 1 0 -1.755213 1.099790 1.092530 7 6 0 -2.371726 -1.403283 -1.022783 8 1 0 -1.426157 -1.175601 -1.565947 9 1 0 -2.642280 -2.477029 -1.113906 10 6 0 -3.478494 -0.482249 -1.197768 11 1 0 -4.498782 -0.873054 -1.073755 12 6 0 -3.264374 0.858667 -1.150681 13 1 0 -4.147421 1.489163 -0.923221 14 6 0 -2.016205 1.495920 -1.117263 15 1 0 -1.050006 1.125230 -1.464590 16 1 0 -2.000275 2.535185 -0.765310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116508 0.000000 3 H 1.113683 1.865357 0.000000 4 C 1.443688 2.131263 2.186610 0.000000 5 H 2.149883 2.422753 3.120921 1.095311 0.000000 6 H 2.268179 3.077218 2.602129 1.087335 1.871987 7 C 1.616497 2.112738 2.153245 2.510734 2.894854 8 H 2.126224 2.337203 3.003559 2.567499 2.500731 9 H 2.248140 2.369080 2.511730 3.450395 3.826268 10 C 2.374903 3.272030 2.466950 2.868094 3.486034 11 H 3.020532 3.882332 2.715240 3.729979 4.477406 12 C 2.876068 3.893456 3.085434 2.658225 3.217664 13 H 3.682185 4.768130 3.618773 3.418770 4.099955 14 C 3.043737 3.908124 3.611535 2.216857 2.374943 15 H 3.081575 3.680139 3.920037 2.246839 1.901218 16 H 3.832432 4.716259 4.294992 2.743079 2.888305 6 7 8 9 10 6 H 0.000000 7 C 3.334668 0.000000 8 H 3.514709 1.113987 0.000000 9 H 4.295216 1.111051 1.837665 0.000000 10 C 3.273838 1.450468 2.197357 2.164586 0.000000 11 H 4.013985 2.192740 3.126469 2.453762 1.099588 12 C 2.714351 2.435076 2.773036 3.393408 1.358720 13 H 3.152383 3.395475 3.862556 4.246468 2.099835 14 C 2.260137 2.922447 2.772453 4.021978 2.461285 15 H 2.652702 2.887129 2.333578 3.954060 2.924507 16 H 2.360505 3.964316 3.839344 5.065174 3.387781 11 12 13 14 15 11 H 0.000000 12 C 2.128036 0.000000 13 H 2.392945 1.108619 0.000000 14 C 3.431781 1.401832 2.140042 0.000000 15 H 4.004990 2.252337 3.165361 1.091599 0.000000 16 H 4.237188 2.134753 2.393602 1.097359 1.838471 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 -1.358290 0.541921 -0.351196 2 1 0 -2.287719 0.911722 0.144787 3 1 0 -1.538412 0.091705 -1.353768 4 6 0 -0.273177 1.488175 -0.244574 5 1 0 -0.204299 2.007853 0.717142 6 1 0 0.423806 1.769820 -1.030187 7 6 0 -1.058726 -0.753983 0.567476 8 1 0 -0.833021 -0.267062 1.543658 9 1 0 -1.970890 -1.385100 0.631376 10 6 0 0.049049 -1.360063 -0.146218 11 1 0 -0.171540 -2.194586 -0.827398 12 6 0 1.232962 -0.702171 -0.254154 13 1 0 1.895755 -1.017271 -1.085090 14 6 0 1.586902 0.478053 0.414376 15 1 0 1.189864 0.879854 1.348456 16 1 0 2.424143 1.051481 -0.003238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8465247 3.9509311 2.6026913 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 144.2246400011 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998815 -0.000425 -0.004995 -0.048404 Ang= -5.58 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) = 0.111229286800 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.005143607 -0.013018330 -0.020417432 2 1 0.001399859 -0.000501101 0.011950849 3 1 0.005434724 0.001792219 0.011433348 4 6 -0.010248831 0.026777938 -0.037044189 5 1 0.010312629 -0.001413837 0.014402432 6 1 0.001616885 -0.006745001 0.017959221 7 6 0.008085558 0.010492824 0.022001626 8 1 -0.003824850 -0.001412378 -0.012954084 9 1 -0.000354731 -0.000176290 -0.000814567 10 6 -0.003483416 0.000314422 -0.006664406 11 1 -0.000050655 -0.001741557 -0.005384752 12 6 -0.012200389 0.003875078 -0.005562629 13 1 0.000353554 0.002738466 -0.007027902 14 6 0.012558180 -0.024207004 0.042693527 15 1 -0.005803159 0.000840603 -0.022367311 16 1 0.001348248 0.002383947 -0.002203732 ------------------------------------------------------------------- Cartesian Forces: Max 0.042693527 RMS 0.012991073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011766227 RMS 0.002771209 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 --- -0.01111 0.00116 0.00436 0.00595 0.00817 Eigenvalues --- 0.01286 0.01355 0.01524 0.01634 0.02018 Eigenvalues --- 0.02215 0.02316 0.02404 0.02694 0.02919 Eigenvalues --- 0.03288 0.03420 0.03857 0.03909 0.04345 Eigenvalues --- 0.04926 0.05237 0.05513 0.06096 0.07429 Eigenvalues --- 0.08815 0.09978 0.10553 0.29127 0.31363 Eigenvalues --- 0.31463 0.33940 0.35038 0.36282 0.36607 Eigenvalues --- 0.37263 0.37911 0.38086 0.45495 0.52048 Eigenvalues --- 0.60213 0.684781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D72 D75 D69 1 0.42791 -0.27559 -0.25196 0.24769 -0.23478 D28 D31 D6 R4 D8 1 0.22135 -0.19873 -0.19514 0.17235 0.15946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00645 -0.00685 -0.03046 -0.01111 2 R2 0.00713 -0.01420 0.00050 0.00116 3 R3 0.04709 -0.06225 -0.00021 0.00436 4 R4 -0.20356 0.17235 0.00045 0.00595 5 R5 0.13492 -0.02288 0.00497 0.00817 6 R6 0.18716 -0.01259 -0.00386 0.01286 7 R7 -0.00207 -0.00541 0.00358 0.01355 8 R8 -0.02100 -0.01661 0.00341 0.01524 9 R9 -0.01303 0.42791 -0.00271 0.01634 10 R10 0.01852 -0.08885 -0.00025 0.02018 11 R11 0.31534 -0.01980 -0.00264 0.02215 12 R12 0.00250 -0.00217 -0.00146 0.02316 13 R13 0.00235 -0.00221 -0.00012 0.02404 14 R14 0.05094 -0.03429 -0.00149 0.02694 15 R15 -0.00420 0.00296 0.00004 0.02919 16 R16 -0.03274 0.03816 0.00203 0.03288 17 R17 -0.00187 0.00623 0.00022 0.03420 18 R18 0.02898 -0.05070 0.00055 0.03857 19 R19 -0.00080 -0.01347 -0.00061 0.03909 20 R20 -0.00099 -0.00550 -0.00055 0.04345 21 A1 -0.05042 0.02238 0.00139 0.04926 22 A2 -0.04353 0.03029 -0.00102 0.05237 23 A3 0.08898 -0.05459 0.00014 0.05513 24 A4 -0.03055 0.01834 0.00120 0.06096 25 A5 0.08851 -0.03717 -0.00099 0.07429 26 A6 -0.01714 -0.00040 0.00498 0.08815 27 A7 -0.07892 0.04456 0.00002 0.09978 28 A8 -0.05704 0.03400 0.00042 0.10553 29 A9 -0.01769 0.02646 -0.00020 0.29127 30 A10 0.00495 0.06369 -0.00011 0.31363 31 A11 0.00186 -0.01610 0.00019 0.31463 32 A12 0.00901 -0.07436 0.00196 0.33940 33 A13 0.03593 -0.10836 -0.00084 0.35038 34 A14 0.01879 -0.11952 0.00066 0.36282 35 A15 -0.01040 0.10615 -0.00007 0.36607 36 A16 -0.07208 0.09263 -0.00023 0.37263 37 A17 0.07991 -0.04644 -0.00057 0.37911 38 A18 -0.01668 -0.00927 0.00115 0.38086 39 A19 0.09565 -0.03015 0.00004 0.45495 40 A20 -0.02526 0.00467 -0.00068 0.52048 41 A21 -0.06046 0.03813 0.00102 0.60213 42 A22 -0.03827 0.02385 0.00216 0.68478 43 A23 -0.06977 0.03613 0.000001000.00000 44 A24 -0.07027 0.03507 0.000001000.00000 45 A25 0.05409 -0.06621 0.000001000.00000 46 A26 -0.02442 0.04478 0.000001000.00000 47 A27 -0.01591 -0.01640 0.000001000.00000 48 A28 -0.00328 0.02884 0.000001000.00000 49 A29 0.00868 -0.00929 0.000001000.00000 50 A30 -0.01752 -0.03608 0.000001000.00000 51 A31 0.09385 -0.01985 0.000001000.00000 52 A32 -0.09414 0.05732 0.000001000.00000 53 A33 0.01385 -0.01898 0.000001000.00000 54 A34 0.01224 0.04544 0.000001000.00000 55 A35 -0.03038 -0.02894 0.000001000.00000 56 A36 0.06117 -0.07618 0.000001000.00000 57 A37 0.00432 -0.13495 0.000001000.00000 58 A38 -0.01388 0.01433 0.000001000.00000 59 A39 0.00764 0.00636 0.000001000.00000 60 A40 -0.01611 0.01672 0.000001000.00000 61 A41 0.00390 -0.00579 0.000001000.00000 62 A42 0.02516 0.15919 0.000001000.00000 63 D1 0.13194 -0.06655 0.000001000.00000 64 D2 -0.00938 0.01455 0.000001000.00000 65 D3 -0.10798 0.08716 0.000001000.00000 66 D4 0.04741 -0.00389 0.000001000.00000 67 D5 0.14037 0.07312 0.000001000.00000 68 D6 0.20418 -0.19514 0.000001000.00000 69 D7 0.17634 -0.05150 0.000001000.00000 70 D8 -0.01605 0.15946 0.000001000.00000 71 D9 0.04777 -0.10880 0.000001000.00000 72 D10 0.01993 0.03484 0.000001000.00000 73 D11 0.06616 0.12288 0.000001000.00000 74 D12 0.12998 -0.14537 0.000001000.00000 75 D13 0.10213 -0.00174 0.000001000.00000 76 D14 -0.02502 -0.00293 0.000001000.00000 77 D15 -0.02036 -0.02453 0.000001000.00000 78 D16 -0.02028 -0.01755 0.000001000.00000 79 D17 -0.02790 0.00277 0.000001000.00000 80 D18 -0.02324 -0.01882 0.000001000.00000 81 D19 -0.02317 -0.01184 0.000001000.00000 82 D20 -0.03604 0.00367 0.000001000.00000 83 D21 -0.03138 -0.01793 0.000001000.00000 84 D22 -0.03130 -0.01095 0.000001000.00000 85 D23 0.05203 -0.04833 0.000001000.00000 86 D24 -0.08352 0.02812 0.000001000.00000 87 D25 -0.11463 0.04052 0.000001000.00000 88 D26 -0.09373 0.01874 0.000001000.00000 89 D27 0.09600 -0.02786 0.000001000.00000 90 D28 0.03797 0.22135 0.000001000.00000 91 D29 0.07856 0.03816 0.000001000.00000 92 D30 -0.04126 0.08065 0.000001000.00000 93 D31 0.02526 -0.19873 0.000001000.00000 94 D32 -0.02542 -0.02438 0.000001000.00000 95 D33 -0.14668 -0.00905 0.000001000.00000 96 D34 -0.13773 -0.05546 0.000001000.00000 97 D35 -0.14452 -0.01588 0.000001000.00000 98 D36 -0.15216 -0.02202 0.000001000.00000 99 D37 -0.14322 -0.06843 0.000001000.00000 100 D38 -0.15000 -0.02885 0.000001000.00000 101 D39 -0.15792 -0.03932 0.000001000.00000 102 D40 -0.14897 -0.08572 0.000001000.00000 103 D41 -0.15576 -0.04615 0.000001000.00000 104 D42 -0.16852 -0.03334 0.000001000.00000 105 D43 -0.04672 -0.08065 0.000001000.00000 106 D44 -0.00288 -0.12299 0.000001000.00000 107 D45 -0.09464 -0.14761 0.000001000.00000 108 D46 -0.01192 0.03074 0.000001000.00000 109 D47 0.14057 -0.05235 0.000001000.00000 110 D48 -0.01996 0.06338 0.000001000.00000 111 D49 -0.05640 0.07295 0.000001000.00000 112 D50 -0.11554 0.07009 0.000001000.00000 113 D51 -0.15029 0.12242 0.000001000.00000 114 D52 -0.18673 0.13199 0.000001000.00000 115 D53 0.03679 -0.00773 0.000001000.00000 116 D54 0.00205 0.04460 0.000001000.00000 117 D55 -0.03440 0.05417 0.000001000.00000 118 D56 0.06135 0.00853 0.000001000.00000 119 D57 -0.04527 0.06189 0.000001000.00000 120 D58 -0.07299 0.04362 0.000001000.00000 121 D59 0.15544 -0.05510 0.000001000.00000 122 D60 0.04882 -0.00174 0.000001000.00000 123 D61 0.02110 -0.02001 0.000001000.00000 124 D62 0.11409 -0.04647 0.000001000.00000 125 D63 0.00747 0.00689 0.000001000.00000 126 D64 -0.02025 -0.01138 0.000001000.00000 127 D65 -0.00621 -0.03694 0.000001000.00000 128 D66 0.04833 -0.27559 0.000001000.00000 129 D67 -0.02046 -0.01512 0.000001000.00000 130 D68 0.11143 0.00388 0.000001000.00000 131 D69 0.16597 -0.23478 0.000001000.00000 132 D70 0.09719 0.02570 0.000001000.00000 133 D71 0.08853 -0.01331 0.000001000.00000 134 D72 0.14307 -0.25196 0.000001000.00000 135 D73 0.07429 0.00851 0.000001000.00000 136 D74 0.08064 0.03070 0.000001000.00000 137 D75 -0.00156 0.24769 0.000001000.00000 138 D76 0.06660 -0.00819 0.000001000.00000 RFO step: Lambda0=2.540876998D-02 Lambda=-5.23954667D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02311171 RMS(Int)= 0.00103895 Iteration 2 RMS(Cart)= 0.00072759 RMS(Int)= 0.00073487 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00073487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10989 0.00028 0.00000 0.00110 0.00111 2.11100 R2 2.10456 0.00052 0.00000 -0.00101 -0.00121 2.10335 R3 2.72818 0.00291 0.00000 -0.02057 -0.02088 2.70729 R4 3.05474 -0.00547 0.00000 0.02795 0.02805 3.08279 R5 4.41667 0.00440 0.00000 0.09495 0.09506 4.51174 R6 4.66186 0.00426 0.00000 0.06192 0.06254 4.72440 R7 2.06984 0.00202 0.00000 0.00018 0.00015 2.06999 R8 2.05477 -0.00031 0.00000 -0.00761 -0.00725 2.04752 R9 4.18925 -0.01177 0.00000 0.19314 0.19205 4.38130 R10 3.59278 0.00162 0.00000 -0.06791 -0.06747 3.52531 R11 5.12938 0.00413 0.00000 0.03173 0.03158 5.16096 R12 2.10513 0.00018 0.00000 0.00268 0.00273 2.10786 R13 2.09958 0.00032 0.00000 0.00097 0.00097 2.10055 R14 2.74099 0.00061 0.00000 -0.01036 -0.01020 2.73079 R15 2.07792 0.00006 0.00000 0.00037 0.00037 2.07829 R16 2.56761 0.00044 0.00000 0.01587 0.01633 2.58394 R17 2.09499 -0.00017 0.00000 0.00084 0.00084 2.09583 R18 2.64908 0.00239 0.00000 -0.02212 -0.02277 2.62631 R19 2.06282 0.00152 0.00000 -0.00130 -0.00089 2.06193 R20 2.07371 0.00157 0.00000 0.00031 0.00031 2.07402 A1 1.98140 -0.00108 0.00000 -0.01649 -0.01650 1.96490 A2 1.95604 -0.00137 0.00000 0.00746 0.00756 1.96360 A3 1.73892 0.00275 0.00000 0.00286 0.00295 1.74187 A4 2.04094 -0.00117 0.00000 -0.00905 -0.00911 2.03184 A5 1.79005 0.00229 0.00000 0.02216 0.02221 1.81226 A6 1.92217 -0.00033 0.00000 -0.00284 -0.00316 1.91901 A7 1.13813 -0.00226 0.00000 -0.01304 -0.01301 1.12512 A8 1.25894 -0.00161 0.00000 -0.01014 -0.01032 1.24862 A9 2.00765 -0.00141 0.00000 0.00617 0.00508 2.01273 A10 2.21206 -0.00181 0.00000 0.02334 0.02098 2.23304 A11 1.93260 -0.00036 0.00000 -0.01979 -0.01943 1.91316 A12 2.06143 0.00279 0.00000 -0.02172 -0.02564 2.03579 A13 1.47308 0.00372 0.00000 -0.04092 -0.04194 1.43113 A14 1.36428 0.00342 0.00000 -0.05497 -0.05415 1.31013 A15 1.62700 -0.00396 0.00000 0.03935 0.03883 1.66583 A16 1.31669 -0.00197 0.00000 0.04627 0.04660 1.36330 A17 1.75702 0.00235 0.00000 0.01929 0.01946 1.77647 A18 1.91338 -0.00004 0.00000 -0.00582 -0.00590 1.90748 A19 1.76897 0.00244 0.00000 0.01066 0.01065 1.77962 A20 1.94360 -0.00069 0.00000 -0.00872 -0.00877 1.93483 A21 2.04775 -0.00167 0.00000 -0.01685 -0.01697 2.03078 A22 2.00200 -0.00134 0.00000 0.00625 0.00619 2.00819 A23 1.12615 -0.00190 0.00000 -0.02593 -0.02590 1.10025 A24 1.05123 -0.00160 0.00000 0.00310 0.00280 1.05403 A25 1.58510 0.00218 0.00000 -0.01446 -0.01444 1.57066 A26 1.80994 -0.00152 0.00000 0.01652 0.01671 1.82666 A27 2.05864 0.00039 0.00000 -0.00166 -0.00174 2.05690 A28 2.09699 -0.00136 0.00000 0.00281 0.00280 2.09979 A29 2.08641 0.00077 0.00000 0.00034 0.00038 2.08679 A30 1.77617 0.00039 0.00000 -0.02446 -0.02521 1.75095 A31 1.79546 0.00151 0.00000 0.01854 0.01903 1.81449 A32 0.98228 -0.00270 0.00000 0.01194 0.01237 0.99464 A33 2.02958 0.00179 0.00000 -0.00153 -0.00144 2.02814 A34 2.20157 -0.00282 0.00000 0.00903 0.00854 2.21011 A35 2.03286 0.00105 0.00000 -0.00706 -0.00671 2.02614 A36 1.60082 0.00382 0.00000 -0.01357 -0.01349 1.58733 A37 1.35047 0.00278 0.00000 -0.08063 -0.08027 1.27020 A38 1.86392 0.00001 0.00000 0.01873 0.01817 1.88209 A39 2.24739 0.00034 0.00000 0.00435 0.00017 2.24756 A40 2.03878 -0.00076 0.00000 0.01346 0.01341 2.05219 A41 1.99414 -0.00016 0.00000 -0.01118 -0.01077 1.98336 A42 1.77314 -0.00306 0.00000 0.09546 0.09622 1.86936 D1 2.38090 0.00360 0.00000 0.02050 0.02008 2.40099 D2 -1.54241 -0.00064 0.00000 -0.00204 -0.00219 -1.54459 D3 -2.38674 -0.00331 0.00000 0.00766 0.00770 -2.37903 D4 1.57657 0.00125 0.00000 0.02388 0.02329 1.59986 D5 0.67825 -0.00144 0.00000 0.06780 0.06862 0.74686 D6 -2.39279 0.00568 0.00000 -0.06520 -0.06591 -2.45870 D7 2.31067 0.00219 0.00000 0.01244 0.01212 2.32279 D8 3.00945 -0.00580 0.00000 0.04121 0.04230 3.05175 D9 -0.06159 0.00132 0.00000 -0.09179 -0.09223 -0.15381 D10 -1.64131 -0.00218 0.00000 -0.01415 -0.01419 -1.65550 D11 -1.24050 -0.00383 0.00000 0.06195 0.06279 -1.17771 D12 1.97164 0.00328 0.00000 -0.07105 -0.07174 1.89991 D13 0.39192 -0.00021 0.00000 0.00659 0.00629 0.39822 D14 -1.14932 -0.00037 0.00000 -0.03626 -0.03615 -1.18547 D15 0.90026 0.00001 0.00000 -0.03882 -0.03878 0.86148 D16 3.02286 -0.00022 0.00000 -0.02846 -0.02854 2.99432 D17 3.09336 -0.00084 0.00000 -0.02632 -0.02635 3.06701 D18 -1.14025 -0.00046 0.00000 -0.02888 -0.02897 -1.16922 D19 0.98236 -0.00069 0.00000 -0.01853 -0.01874 0.96362 D20 0.90871 -0.00066 0.00000 -0.02746 -0.02733 0.88138 D21 2.95829 -0.00028 0.00000 -0.03002 -0.02995 2.92834 D22 -1.20229 -0.00052 0.00000 -0.01966 -0.01972 -1.22201 D23 -0.84213 0.00177 0.00000 -0.02035 -0.02033 -0.86246 D24 0.68328 -0.00223 0.00000 -0.01798 -0.01803 0.66525 D25 2.81487 -0.00267 0.00000 -0.01140 -0.01144 2.80344 D26 -1.36111 -0.00147 0.00000 -0.01260 -0.01270 -1.37381 D27 1.75202 0.00031 0.00000 -0.01826 -0.01788 1.73414 D28 -1.45366 -0.00634 0.00000 0.10438 0.10264 -1.35102 D29 -0.17287 -0.00091 0.00000 0.02209 0.02256 -0.15031 D30 -1.30816 -0.00163 0.00000 0.04685 0.04826 -1.25991 D31 1.90591 0.00584 0.00000 -0.09085 -0.08892 1.81699 D32 0.56198 0.00035 0.00000 -0.01698 -0.01633 0.54566 D33 0.56920 0.00055 0.00000 -0.01181 -0.01137 0.55783 D34 -1.68989 0.00161 0.00000 -0.03163 -0.03151 -1.72139 D35 2.64118 0.00112 0.00000 0.00135 0.00158 2.64276 D36 2.57063 0.00040 0.00000 -0.02170 -0.02130 2.54933 D37 0.31154 0.00146 0.00000 -0.04152 -0.04144 0.27010 D38 -1.64057 0.00097 0.00000 -0.00854 -0.00835 -1.64893 D39 -1.61324 0.00141 0.00000 -0.01924 -0.01910 -1.63234 D40 2.41086 0.00247 0.00000 -0.03906 -0.03924 2.37162 D41 0.45874 0.00198 0.00000 -0.00608 -0.00616 0.45259 D42 0.36281 0.00054 0.00000 -0.02437 -0.02685 0.33596 D43 0.75498 0.00178 0.00000 -0.03651 -0.03575 0.71923 D44 2.86286 0.00447 0.00000 -0.04070 -0.04022 2.82263 D45 -1.44101 0.00488 0.00000 -0.06132 -0.06018 -1.50118 D46 -1.53105 -0.00107 0.00000 0.00386 0.00387 -1.52718 D47 2.39571 0.00356 0.00000 0.02196 0.02159 2.41730 D48 -1.71786 -0.00118 0.00000 0.03147 0.03159 -1.68627 D49 1.11823 -0.00178 0.00000 0.03688 0.03690 1.15513 D50 -2.32858 -0.00331 0.00000 -0.00769 -0.00762 -2.33620 D51 2.67267 -0.00483 0.00000 0.00848 0.00869 2.68137 D52 -0.77443 -0.00543 0.00000 0.01390 0.01401 -0.76042 D53 1.62364 0.00120 0.00000 0.01797 0.01793 1.64157 D54 0.34171 -0.00032 0.00000 0.03414 0.03424 0.37595 D55 -3.10539 -0.00092 0.00000 0.03956 0.03955 -3.06584 D56 0.27254 0.00011 0.00000 0.00558 0.00580 0.27834 D57 -1.66299 -0.00266 0.00000 -0.00096 -0.00094 -1.66393 D58 1.26093 -0.00236 0.00000 0.00050 0.00029 1.26121 D59 -0.83218 0.00273 0.00000 -0.00667 -0.00620 -0.83838 D60 -2.76770 -0.00004 0.00000 -0.01321 -0.01294 -2.78065 D61 0.15621 0.00027 0.00000 -0.01175 -0.01171 0.14450 D62 1.99907 0.00205 0.00000 -0.00151 -0.00116 1.99791 D63 0.06354 -0.00072 0.00000 -0.00804 -0.00790 0.05564 D64 2.98745 -0.00041 0.00000 -0.00659 -0.00667 2.98078 D65 0.49037 0.00087 0.00000 -0.01612 -0.01658 0.47379 D66 1.80197 0.00755 0.00000 -0.13252 -0.13270 1.66927 D67 -1.42637 -0.00107 0.00000 -0.03292 -0.03276 -1.45912 D68 -0.89556 0.00034 0.00000 0.01714 0.01704 -0.87851 D69 0.41604 0.00702 0.00000 -0.09925 -0.09908 0.31696 D70 -2.81229 -0.00159 0.00000 0.00034 0.00087 -2.81142 D71 2.02800 0.00073 0.00000 0.01922 0.01885 2.04685 D72 -2.94359 0.00741 0.00000 -0.09718 -0.09727 -3.04086 D73 0.11126 -0.00121 0.00000 0.00241 0.00267 0.11394 D74 -0.18039 -0.00087 0.00000 0.01721 0.01733 -0.16305 D75 -1.61031 -0.00817 0.00000 0.10466 0.10528 -1.50504 D76 1.61618 0.00030 0.00000 0.00617 0.00760 1.62378 Item Value Threshold Converged? Maximum Force 0.011766 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.094609 0.001800 NO RMS Displacement 0.023211 0.001200 NO Predicted change in Energy= 9.040040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923522 -1.099445 0.518353 2 1 0 -1.183526 -1.923777 0.662509 3 1 0 -2.859075 -1.258381 1.100029 4 6 0 -1.324750 0.198362 0.616436 5 1 0 -0.360221 0.308851 0.109133 6 1 0 -1.734095 1.087561 1.080904 7 6 0 -2.368411 -1.392125 -1.023622 8 1 0 -1.433980 -1.146238 -1.580903 9 1 0 -2.623603 -2.468333 -1.134218 10 6 0 -3.475984 -0.479752 -1.194175 11 1 0 -4.492967 -0.874410 -1.054484 12 6 0 -3.267237 0.871343 -1.168855 13 1 0 -4.154295 1.499905 -0.949621 14 6 0 -2.038435 1.520318 -1.149481 15 1 0 -1.054984 1.129529 -1.415312 16 1 0 -2.021013 2.565605 -0.815375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117094 0.000000 3 H 1.113044 1.855166 0.000000 4 C 1.432638 2.127332 2.170280 0.000000 5 H 2.143518 2.443089 3.111650 1.095391 0.000000 6 H 2.266130 3.089715 2.601806 1.083499 1.854254 7 C 1.631341 2.128296 2.183696 2.511706 2.865184 8 H 2.156088 2.387507 3.038234 2.578406 2.475169 9 H 2.257201 2.366134 2.551723 3.444280 3.792304 10 C 2.393097 3.284487 2.500042 2.892397 3.468212 11 H 3.021011 3.873195 2.731110 3.739039 4.453505 12 C 2.921686 3.938076 3.138495 2.722760 3.224965 13 H 3.726649 4.811032 3.672438 3.486097 4.115163 14 C 3.107738 3.984466 3.668094 2.318486 2.422430 15 H 3.075995 3.695477 3.909450 2.251188 1.865514 16 H 3.901401 4.800008 4.358210 2.852842 2.950574 6 7 8 9 10 6 H 0.000000 7 C 3.313642 0.000000 8 H 3.487856 1.115430 0.000000 9 H 4.282799 1.111566 1.833757 0.000000 10 C 3.265981 1.445072 2.182555 2.164394 0.000000 11 H 4.002573 2.186943 3.115832 2.457940 1.099783 12 C 2.731060 2.439727 2.757036 3.401308 1.367360 13 H 3.185973 3.399808 3.847168 4.257230 2.106882 14 C 2.292273 2.933777 2.768034 4.031376 2.463499 15 H 2.587285 2.870061 2.313045 3.934996 2.915464 16 H 2.421324 3.978401 3.835156 5.079892 3.396267 11 12 13 14 15 11 H 0.000000 12 C 2.136152 0.000000 13 H 2.400639 1.109065 0.000000 14 C 3.430521 1.389784 2.125376 0.000000 15 H 3.995710 2.240863 3.155910 1.091126 0.000000 16 H 4.242810 2.132732 2.388436 1.097522 1.831788 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 -1.421615 0.448329 -0.342254 2 1 0 -2.381758 0.721948 0.158901 3 1 0 -1.577147 0.008875 -1.352975 4 6 0 -0.436306 1.483503 -0.242088 5 1 0 -0.359493 1.963782 0.739397 6 1 0 0.270498 1.805862 -0.997391 7 6 0 -0.983517 -0.827771 0.574758 8 1 0 -0.759534 -0.339591 1.552356 9 1 0 -1.843976 -1.525181 0.668599 10 6 0 0.148902 -1.347795 -0.156976 11 1 0 -0.027128 -2.182929 -0.850580 12 6 0 1.298535 -0.614918 -0.261423 13 1 0 1.976108 -0.883247 -1.097437 14 6 0 1.591923 0.567312 0.407722 15 1 0 1.122956 0.980895 1.301912 16 1 0 2.391938 1.197625 -0.001224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8570708 3.8306743 2.5533448 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 143.8005181580 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999286 -0.002851 -0.005262 -0.037302 Ang= -4.33 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) = 0.120452203635 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.004396350 -0.010690604 -0.016470942 2 1 0.001319082 -0.000460860 0.008762251 3 1 0.003514231 0.000887968 0.008176312 4 6 -0.006692582 0.020882205 -0.036183355 5 1 0.011046130 -0.001865458 0.013627846 6 1 -0.001484282 -0.004070117 0.017310445 7 6 0.005559000 0.010440301 0.018145299 8 1 -0.003014113 -0.001488293 -0.008726988 9 1 -0.000674172 0.000270005 0.000480926 10 6 -0.000989635 -0.000337649 -0.004572978 11 1 -0.000097355 -0.000909049 -0.005266962 12 6 -0.011169423 0.002462134 -0.002701023 13 1 -0.000377375 0.001667142 -0.006727980 14 6 0.011410248 -0.018935622 0.038686429 15 1 -0.004463230 -0.000292261 -0.021768561 16 1 0.000509826 0.002440157 -0.002770721 ------------------------------------------------------------------- Cartesian Forces: Max 0.038686429 RMS 0.011429833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009917654 RMS 0.002464976 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 --- -0.00940 0.00109 0.00436 0.00580 0.00690 Eigenvalues --- 0.01314 0.01362 0.01564 0.01619 0.02005 Eigenvalues --- 0.02201 0.02279 0.02402 0.02663 0.02936 Eigenvalues --- 0.03259 0.03383 0.03802 0.03847 0.04327 Eigenvalues --- 0.04900 0.05092 0.05457 0.06102 0.07405 Eigenvalues --- 0.08755 0.09978 0.10537 0.28989 0.31327 Eigenvalues --- 0.31402 0.33554 0.34900 0.36144 0.36561 Eigenvalues --- 0.37256 0.37872 0.37968 0.45446 0.51964 Eigenvalues --- 0.60185 0.683501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D69 D72 1 0.44769 -0.28120 0.25953 -0.24452 -0.23168 D28 D6 D31 A42 D12 1 0.23032 -0.21083 -0.18023 0.17315 -0.16285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00633 -0.00421 -0.02588 -0.00940 2 R2 0.00841 -0.01018 0.00200 0.00109 3 R3 0.04432 -0.05634 -0.00007 0.00436 4 R4 -0.19784 0.13197 0.00440 0.00580 5 R5 0.14591 -0.05916 -0.00585 0.00690 6 R6 0.19380 -0.01462 0.00361 0.01314 7 R7 -0.00197 -0.00443 0.00039 0.01362 8 R8 -0.02049 0.00099 -0.00103 0.01564 9 R9 0.00948 0.44769 -0.00211 0.01619 10 R10 0.01202 -0.03621 -0.00164 0.02005 11 R11 0.31598 -0.03606 -0.00185 0.02201 12 R12 0.00330 -0.00320 -0.00036 0.02279 13 R13 0.00238 -0.00153 0.00038 0.02402 14 R14 0.04969 -0.03554 -0.00200 0.02663 15 R15 -0.00415 0.00254 0.00253 0.02936 16 R16 -0.03050 0.03609 0.00214 0.03259 17 R17 -0.00182 0.00476 -0.00114 0.03383 18 R18 0.02616 -0.04724 0.00076 0.03802 19 R19 -0.00131 -0.00975 0.00063 0.03847 20 R20 -0.00096 -0.00263 0.00000 0.04327 21 A1 -0.05419 0.02163 -0.00060 0.04900 22 A2 -0.04343 0.02642 0.00000 0.05092 23 A3 0.08943 -0.04760 0.00052 0.05457 24 A4 -0.03096 0.02494 -0.00149 0.06102 25 A5 0.09062 -0.03673 -0.00233 0.07405 26 A6 -0.01815 -0.00810 0.00579 0.08755 27 A7 -0.07989 0.03554 -0.00095 0.09978 28 A8 -0.05864 0.03591 -0.00083 0.10537 29 A9 -0.01309 0.03217 0.00027 0.28989 30 A10 0.00902 0.01712 -0.00013 0.31327 31 A11 -0.00087 -0.02289 0.00027 0.31402 32 A12 0.00643 -0.06375 0.00107 0.33554 33 A13 0.02842 -0.08940 -0.00034 0.34900 34 A14 0.01244 -0.13027 0.00168 0.36144 35 A15 -0.00800 0.08275 0.00127 0.36561 36 A16 -0.06676 0.11816 0.00060 0.37256 37 A17 0.08270 -0.05710 0.00199 0.37872 38 A18 -0.01703 -0.01871 0.00198 0.37968 39 A19 0.09633 -0.01079 0.00120 0.45446 40 A20 -0.02706 0.00873 -0.00237 0.51964 41 A21 -0.06350 0.04467 0.00195 0.60185 42 A22 -0.03897 0.01525 0.00062 0.68350 43 A23 -0.07195 0.04112 0.000001000.00000 44 A24 -0.07033 0.02465 0.000001000.00000 45 A25 0.05385 -0.05416 0.000001000.00000 46 A26 -0.02256 0.04227 0.000001000.00000 47 A27 -0.01730 -0.01380 0.000001000.00000 48 A28 0.00044 0.03211 0.000001000.00000 49 A29 0.00700 -0.01603 0.000001000.00000 50 A30 -0.01898 -0.04526 0.000001000.00000 51 A31 0.09661 0.00923 0.000001000.00000 52 A32 -0.09222 0.06359 0.000001000.00000 53 A33 0.01454 -0.01898 0.000001000.00000 54 A34 0.01312 0.03190 0.000001000.00000 55 A35 -0.03186 -0.01016 0.000001000.00000 56 A36 0.05862 -0.06966 0.000001000.00000 57 A37 -0.00613 -0.14196 0.000001000.00000 58 A38 -0.01209 0.03621 0.000001000.00000 59 A39 0.01081 -0.00327 0.000001000.00000 60 A40 -0.01405 0.00387 0.000001000.00000 61 A41 0.00379 -0.00301 0.000001000.00000 62 A42 0.03535 0.17315 0.000001000.00000 63 D1 0.13045 -0.05366 0.000001000.00000 64 D2 -0.01001 0.02963 0.000001000.00000 65 D3 -0.10421 0.08540 0.000001000.00000 66 D4 0.04885 -0.00204 0.000001000.00000 67 D5 0.14799 0.07445 0.000001000.00000 68 D6 0.19424 -0.21083 0.000001000.00000 69 D7 0.17593 -0.02885 0.000001000.00000 70 D8 -0.00992 0.15963 0.000001000.00000 71 D9 0.03633 -0.12565 0.000001000.00000 72 D10 0.01803 0.05633 0.000001000.00000 73 D11 0.07370 0.12242 0.000001000.00000 74 D12 0.11996 -0.16285 0.000001000.00000 75 D13 0.10165 0.01912 0.000001000.00000 76 D14 -0.02807 -0.00569 0.000001000.00000 77 D15 -0.02447 -0.03215 0.000001000.00000 78 D16 -0.02497 -0.02918 0.000001000.00000 79 D17 -0.03047 -0.00027 0.000001000.00000 80 D18 -0.02686 -0.02673 0.000001000.00000 81 D19 -0.02737 -0.02376 0.000001000.00000 82 D20 -0.03918 -0.00300 0.000001000.00000 83 D21 -0.03558 -0.02946 0.000001000.00000 84 D22 -0.03608 -0.02650 0.000001000.00000 85 D23 0.05028 -0.04724 0.000001000.00000 86 D24 -0.08426 0.01156 0.000001000.00000 87 D25 -0.11594 0.02248 0.000001000.00000 88 D26 -0.09575 -0.00419 0.000001000.00000 89 D27 0.09143 -0.01870 0.000001000.00000 90 D28 0.05043 0.23032 0.000001000.00000 91 D29 0.07962 0.04683 0.000001000.00000 92 D30 -0.03653 0.10523 0.000001000.00000 93 D31 0.00964 -0.18023 0.000001000.00000 94 D32 -0.02924 -0.02150 0.000001000.00000 95 D33 -0.14909 -0.02334 0.000001000.00000 96 D34 -0.13911 -0.08189 0.000001000.00000 97 D35 -0.14434 -0.03833 0.000001000.00000 98 D36 -0.15369 -0.01860 0.000001000.00000 99 D37 -0.14370 -0.07714 0.000001000.00000 100 D38 -0.14893 -0.03358 0.000001000.00000 101 D39 -0.16184 -0.01100 0.000001000.00000 102 D40 -0.15185 -0.06954 0.000001000.00000 103 D41 -0.15708 -0.02598 0.000001000.00000 104 D42 -0.17741 -0.05642 0.000001000.00000 105 D43 -0.05120 -0.07210 0.000001000.00000 106 D44 -0.00827 -0.10742 0.000001000.00000 107 D45 -0.10450 -0.12489 0.000001000.00000 108 D46 -0.01090 0.04832 0.000001000.00000 109 D47 0.14031 -0.02887 0.000001000.00000 110 D48 -0.01792 0.05566 0.000001000.00000 111 D49 -0.05306 0.06105 0.000001000.00000 112 D50 -0.11339 0.06663 0.000001000.00000 113 D51 -0.14848 0.11190 0.000001000.00000 114 D52 -0.18363 0.11729 0.000001000.00000 115 D53 0.03949 -0.01168 0.000001000.00000 116 D54 0.00440 0.03360 0.000001000.00000 117 D55 -0.03075 0.03898 0.000001000.00000 118 D56 0.06071 0.02362 0.000001000.00000 119 D57 -0.04753 0.04719 0.000001000.00000 120 D58 -0.07530 0.06101 0.000001000.00000 121 D59 0.15396 -0.02722 0.000001000.00000 122 D60 0.04572 -0.00364 0.000001000.00000 123 D61 0.01796 0.01017 0.000001000.00000 124 D62 0.11404 -0.02116 0.000001000.00000 125 D63 0.00580 0.00241 0.000001000.00000 126 D64 -0.02196 0.01623 0.000001000.00000 127 D65 -0.00921 -0.03551 0.000001000.00000 128 D66 0.02972 -0.28120 0.000001000.00000 129 D67 -0.02541 -0.03859 0.000001000.00000 130 D68 0.11365 0.00116 0.000001000.00000 131 D69 0.15258 -0.24452 0.000001000.00000 132 D70 0.09745 -0.00192 0.000001000.00000 133 D71 0.09091 0.01400 0.000001000.00000 134 D72 0.12985 -0.23168 0.000001000.00000 135 D73 0.07472 0.01093 0.000001000.00000 136 D74 0.08366 0.03780 0.000001000.00000 137 D75 0.01380 0.25953 0.000001000.00000 138 D76 0.06702 0.02485 0.000001000.00000 RFO step: Lambda0=2.160288361D-02 Lambda=-6.71483782D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02939468 RMS(Int)= 0.00133560 Iteration 2 RMS(Cart)= 0.00074213 RMS(Int)= 0.00096098 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00096098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11100 0.00037 0.00000 0.00309 0.00310 2.11411 R2 2.10335 0.00095 0.00000 0.00495 0.00521 2.10856 R3 2.70729 0.00269 0.00000 -0.01116 -0.01045 2.69684 R4 3.08279 -0.00579 0.00000 -0.01924 -0.01921 3.06358 R5 4.51174 0.00234 0.00000 0.04232 0.04242 4.55415 R6 4.72440 0.00254 0.00000 0.03704 0.03746 4.76185 R7 2.06999 0.00242 0.00000 -0.00250 -0.00266 2.06733 R8 2.04752 0.00203 0.00000 0.01064 0.01173 2.05925 R9 4.38130 -0.00992 0.00000 0.21117 0.20980 4.59110 R10 3.52531 0.00234 0.00000 0.01097 0.01262 3.53794 R11 5.16096 0.00345 0.00000 -0.00754 -0.00902 5.15193 R12 2.10786 -0.00005 0.00000 0.00178 0.00190 2.10976 R13 2.10055 -0.00015 0.00000 0.00197 0.00197 2.10252 R14 2.73079 -0.00101 0.00000 -0.01020 -0.00993 2.72086 R15 2.07829 -0.00025 0.00000 0.00009 0.00009 2.07838 R16 2.58394 -0.00099 0.00000 0.00999 0.00958 2.59351 R17 2.09583 -0.00008 0.00000 -0.00038 -0.00038 2.09545 R18 2.62631 0.00280 0.00000 -0.01752 -0.01789 2.60842 R19 2.06193 0.00178 0.00000 0.00088 0.00193 2.06386 R20 2.07402 0.00149 0.00000 0.00230 0.00230 2.07632 A1 1.96490 -0.00109 0.00000 -0.01463 -0.01462 1.95028 A2 1.96360 -0.00125 0.00000 0.00220 0.00180 1.96540 A3 1.74187 0.00272 0.00000 0.00693 0.00712 1.74899 A4 2.03184 -0.00045 0.00000 -0.00179 -0.00138 2.03046 A5 1.81226 0.00143 0.00000 0.02079 0.02044 1.83270 A6 1.91901 -0.00060 0.00000 -0.01051 -0.01046 1.90855 A7 1.12512 -0.00231 0.00000 -0.02136 -0.02147 1.10365 A8 1.24862 -0.00140 0.00000 -0.00333 -0.00365 1.24497 A9 2.01273 -0.00061 0.00000 0.01883 0.01796 2.03069 A10 2.23304 -0.00238 0.00000 -0.03342 -0.03700 2.19603 A11 1.91316 -0.00032 0.00000 -0.02758 -0.02897 1.88419 A12 2.03579 0.00332 0.00000 0.00702 0.00252 2.03830 A13 1.43113 0.00363 0.00000 -0.01268 -0.01332 1.41781 A14 1.31013 0.00287 0.00000 -0.07344 -0.07384 1.23630 A15 1.66583 -0.00387 0.00000 0.01017 0.00854 1.67437 A16 1.36330 -0.00193 0.00000 0.07568 0.07710 1.44039 A17 1.77647 0.00144 0.00000 0.00505 0.00485 1.78133 A18 1.90748 -0.00040 0.00000 -0.01461 -0.01463 1.89285 A19 1.77962 0.00269 0.00000 0.02751 0.02760 1.80722 A20 1.93483 -0.00015 0.00000 -0.00393 -0.00394 1.93089 A21 2.03078 -0.00138 0.00000 -0.00594 -0.00579 2.02498 A22 2.00819 -0.00146 0.00000 -0.00488 -0.00513 2.00306 A23 1.10025 -0.00116 0.00000 -0.01938 -0.01926 1.08099 A24 1.05403 -0.00154 0.00000 -0.00401 -0.00439 1.04963 A25 1.57066 0.00193 0.00000 0.01122 0.01161 1.58227 A26 1.82666 -0.00084 0.00000 0.00224 0.00208 1.82874 A27 2.05690 0.00053 0.00000 0.00266 0.00257 2.05947 A28 2.09979 -0.00072 0.00000 0.00820 0.00838 2.10817 A29 2.08679 0.00005 0.00000 -0.00874 -0.00893 2.07786 A30 1.75095 0.00050 0.00000 -0.02469 -0.02538 1.72558 A31 1.81449 0.00161 0.00000 0.05513 0.05585 1.87034 A32 0.99464 -0.00210 0.00000 0.01864 0.01797 1.01262 A33 2.02814 0.00084 0.00000 -0.00086 -0.00063 2.02750 A34 2.21011 -0.00256 0.00000 -0.00105 -0.00201 2.20810 A35 2.02614 0.00183 0.00000 0.01133 0.01080 2.03694 A36 1.58733 0.00302 0.00000 -0.01128 -0.01062 1.57671 A37 1.27020 0.00260 0.00000 -0.07976 -0.07970 1.19050 A38 1.88209 0.00069 0.00000 0.03981 0.03908 1.92117 A39 2.24756 0.00093 0.00000 0.00592 0.00202 2.24958 A40 2.05219 -0.00097 0.00000 -0.00109 -0.00121 2.05098 A41 1.98336 0.00012 0.00000 -0.00561 -0.00385 1.97952 A42 1.86936 -0.00282 0.00000 0.10058 0.10114 1.97049 D1 2.40099 0.00282 0.00000 0.03151 0.03084 2.43183 D2 -1.54459 -0.00011 0.00000 0.01676 0.01654 -1.52806 D3 -2.37903 -0.00267 0.00000 0.01199 0.01249 -2.36655 D4 1.59986 0.00079 0.00000 0.02575 0.02616 1.62602 D5 0.74686 -0.00176 0.00000 0.07006 0.07053 0.81739 D6 -2.45870 0.00488 0.00000 -0.07779 -0.07663 -2.53533 D7 2.32279 0.00210 0.00000 0.04897 0.04715 2.36994 D8 3.05175 -0.00514 0.00000 0.04856 0.04917 3.10092 D9 -0.15381 0.00149 0.00000 -0.09930 -0.09799 -0.25180 D10 -1.65550 -0.00129 0.00000 0.02746 0.02580 -1.62971 D11 -1.17771 -0.00403 0.00000 0.06655 0.06698 -1.11073 D12 1.89991 0.00260 0.00000 -0.08131 -0.08018 1.81973 D13 0.39822 -0.00018 0.00000 0.04545 0.04361 0.44182 D14 -1.18547 -0.00025 0.00000 -0.04166 -0.04155 -1.22702 D15 0.86148 0.00014 0.00000 -0.04967 -0.04965 0.81183 D16 2.99432 -0.00026 0.00000 -0.04717 -0.04758 2.94674 D17 3.06701 -0.00051 0.00000 -0.03495 -0.03498 3.03203 D18 -1.16922 -0.00012 0.00000 -0.04296 -0.04309 -1.21231 D19 0.96362 -0.00052 0.00000 -0.04045 -0.04102 0.92260 D20 0.88138 -0.00052 0.00000 -0.03979 -0.04006 0.84132 D21 2.92834 -0.00013 0.00000 -0.04780 -0.04817 2.88017 D22 -1.22201 -0.00054 0.00000 -0.04530 -0.04610 -1.26811 D23 -0.86246 0.00161 0.00000 -0.02228 -0.02213 -0.88459 D24 0.66525 -0.00185 0.00000 -0.03903 -0.03894 0.62631 D25 2.80344 -0.00195 0.00000 -0.04193 -0.04209 2.76135 D26 -1.37381 -0.00144 0.00000 -0.04731 -0.04752 -1.42132 D27 1.73414 0.00043 0.00000 -0.00227 -0.00483 1.72931 D28 -1.35102 -0.00522 0.00000 0.12980 0.13025 -1.22077 D29 -0.15031 -0.00085 0.00000 0.03387 0.03363 -0.11668 D30 -1.25991 -0.00139 0.00000 0.07403 0.07205 -1.18785 D31 1.81699 0.00519 0.00000 -0.07516 -0.07520 1.74179 D32 0.54566 0.00053 0.00000 -0.01229 -0.01048 0.53517 D33 0.55783 0.00003 0.00000 -0.04002 -0.03885 0.51898 D34 -1.72139 0.00085 0.00000 -0.07028 -0.06977 -1.79116 D35 2.64276 0.00027 0.00000 -0.03746 -0.03631 2.60645 D36 2.54933 0.00056 0.00000 -0.02433 -0.02376 2.52556 D37 0.27010 0.00138 0.00000 -0.05460 -0.05468 0.21542 D38 -1.64893 0.00080 0.00000 -0.02178 -0.02122 -1.67015 D39 -1.63234 0.00182 0.00000 0.01170 0.01160 -1.62074 D40 2.37162 0.00264 0.00000 -0.01856 -0.01931 2.35231 D41 0.45259 0.00206 0.00000 0.01425 0.01414 0.46673 D42 0.33596 0.00075 0.00000 -0.05122 -0.05441 0.28154 D43 0.71923 0.00190 0.00000 -0.03159 -0.03179 0.68744 D44 2.82263 0.00360 0.00000 -0.02257 -0.02302 2.79962 D45 -1.50118 0.00481 0.00000 -0.04210 -0.04147 -1.54266 D46 -1.52718 -0.00031 0.00000 0.02542 0.02514 -1.50204 D47 2.41730 0.00344 0.00000 0.04291 0.04260 2.45990 D48 -1.68627 -0.00113 0.00000 0.00596 0.00592 -1.68034 D49 1.15513 -0.00161 0.00000 0.01221 0.01192 1.16706 D50 -2.33620 -0.00281 0.00000 -0.00387 -0.00353 -2.33973 D51 2.68137 -0.00390 0.00000 -0.01421 -0.01420 2.66716 D52 -0.76042 -0.00438 0.00000 -0.00796 -0.00820 -0.76862 D53 1.64157 0.00051 0.00000 0.01396 0.01414 1.65571 D54 0.37595 -0.00059 0.00000 0.00362 0.00347 0.37942 D55 -3.06584 -0.00107 0.00000 0.00987 0.00947 -3.05637 D56 0.27834 0.00017 0.00000 0.03126 0.03140 0.30974 D57 -1.66393 -0.00236 0.00000 -0.01866 -0.01895 -1.68288 D58 1.26121 -0.00142 0.00000 0.03629 0.03520 1.29642 D59 -0.83838 0.00239 0.00000 0.03469 0.03538 -0.80300 D60 -2.78065 -0.00014 0.00000 -0.01523 -0.01497 -2.79562 D61 0.14450 0.00081 0.00000 0.03972 0.03918 0.18368 D62 1.99791 0.00198 0.00000 0.04307 0.04344 2.04135 D63 0.05564 -0.00054 0.00000 -0.00686 -0.00690 0.04873 D64 2.98078 0.00040 0.00000 0.04809 0.04725 3.02803 D65 0.47379 0.00131 0.00000 -0.01247 -0.01311 0.46068 D66 1.66927 0.00705 0.00000 -0.12896 -0.12951 1.53975 D67 -1.45912 -0.00097 0.00000 -0.05158 -0.05174 -1.51086 D68 -0.87851 0.00034 0.00000 0.00674 0.00680 -0.87171 D69 0.31696 0.00608 0.00000 -0.10974 -0.10960 0.20737 D70 -2.81142 -0.00194 0.00000 -0.03237 -0.03183 -2.84325 D71 2.04685 0.00118 0.00000 0.06032 0.05997 2.10682 D72 -3.04086 0.00691 0.00000 -0.05616 -0.05643 -3.09729 D73 0.11394 -0.00111 0.00000 0.02121 0.02134 0.13528 D74 -0.16305 -0.00085 0.00000 0.02835 0.02864 -0.13442 D75 -1.50504 -0.00687 0.00000 0.11845 0.11952 -1.38552 D76 1.62378 0.00088 0.00000 0.04362 0.04437 1.66815 Item Value Threshold Converged? Maximum Force 0.009918 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.100088 0.001800 NO RMS Displacement 0.029701 0.001200 NO Predicted change in Energy= 6.906789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.920079 -1.119534 0.534018 2 1 0 -1.216370 -1.976484 0.682342 3 1 0 -2.857280 -1.247074 1.125967 4 6 0 -1.271786 0.147403 0.639971 5 1 0 -0.332141 0.259450 0.091047 6 1 0 -1.709374 1.055042 1.054904 7 6 0 -2.358885 -1.371312 -1.006199 8 1 0 -1.423187 -1.117561 -1.559835 9 1 0 -2.607658 -2.448676 -1.129880 10 6 0 -3.467020 -0.471118 -1.192615 11 1 0 -4.484016 -0.872471 -1.073197 12 6 0 -3.279771 0.888243 -1.167406 13 1 0 -4.182848 1.502810 -0.976784 14 6 0 -2.068913 1.550836 -1.175921 15 1 0 -1.071598 1.154155 -1.377906 16 1 0 -2.065173 2.605304 -0.867188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118736 0.000000 3 H 1.115803 1.849710 0.000000 4 C 1.427108 2.125032 2.166690 0.000000 5 H 2.149271 2.476064 3.117210 1.093986 0.000000 6 H 2.245996 3.093866 2.573417 1.089707 1.859773 7 C 1.621176 2.126674 2.193163 2.489609 2.823300 8 H 2.152005 2.409955 3.047446 2.542087 2.410799 9 H 2.237843 2.332980 2.568074 3.414169 3.742003 10 C 2.407225 3.293481 2.519863 2.925747 3.465398 11 H 3.036109 3.870178 2.760964 3.780676 4.458114 12 C 2.962225 3.985706 3.161904 2.801332 3.266131 13 H 3.778801 4.863968 3.706825 3.595179 4.184991 14 C 3.174416 4.077004 3.707898 2.429506 2.507840 15 H 3.089503 3.750531 3.901786 2.263946 1.872195 16 H 3.982316 4.910631 4.409185 2.990363 3.069958 6 7 8 9 10 6 H 0.000000 7 C 3.249185 0.000000 8 H 3.411593 1.116437 0.000000 9 H 4.225664 1.112608 1.832948 0.000000 10 C 3.235711 1.439815 2.174855 2.157122 0.000000 11 H 3.992839 2.183922 3.108948 2.451194 1.099830 12 C 2.726285 2.445324 2.761187 3.404140 1.372428 13 H 3.232078 3.404157 3.849938 4.256630 2.110778 14 C 2.313366 2.941401 2.772128 4.035896 2.458309 15 H 2.516971 2.858891 2.305950 3.924460 2.900671 16 H 2.494863 3.989871 3.840785 5.089794 3.396388 11 12 13 14 15 11 H 0.000000 12 C 2.135227 0.000000 13 H 2.396239 1.108863 0.000000 14 C 3.422820 1.380319 2.123837 0.000000 15 H 3.980535 2.234066 3.156317 1.092149 0.000000 16 H 4.241245 2.124542 2.389990 1.098742 1.831354 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 -1.475831 0.330894 -0.346318 2 1 0 -2.471938 0.495905 0.135462 3 1 0 -1.577903 -0.110638 -1.365948 4 6 0 -0.615796 1.463803 -0.230152 5 1 0 -0.546230 1.920999 0.761280 6 1 0 0.106773 1.795121 -0.975527 7 6 0 -0.905799 -0.873267 0.577409 8 1 0 -0.711510 -0.352612 1.545708 9 1 0 -1.707342 -1.635708 0.696189 10 6 0 0.256996 -1.327275 -0.140122 11 1 0 0.145799 -2.194010 -0.807977 12 6 0 1.360129 -0.521500 -0.271967 13 1 0 2.058093 -0.778702 -1.094324 14 6 0 1.593471 0.666460 0.391043 15 1 0 1.060983 1.091361 1.244686 16 1 0 2.364252 1.333595 -0.018908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9175032 3.7007445 2.5023894 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 143.4575966412 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 0.003482 -0.003708 -0.038818 Ang= 4.49 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) = 0.127639517943 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000510919 -0.007250345 -0.006988975 2 1 0.001036350 -0.000458884 0.006950842 3 1 0.003926079 0.001117853 0.005799506 4 6 -0.012502552 0.019238204 -0.030126471 5 1 0.010833824 -0.001746730 0.012586558 6 1 0.001244528 -0.004711115 0.014213680 7 6 0.002275416 0.006575261 0.008877476 8 1 -0.002544599 -0.001629386 -0.008008853 9 1 -0.000873859 -0.000102932 -0.000132563 10 6 -0.001494195 -0.003711756 -0.001504002 11 1 -0.000034965 -0.001214328 -0.004458132 12 6 -0.007540392 0.004167049 -0.004887046 13 1 -0.000015307 0.001416258 -0.005431872 14 6 0.009865361 -0.012467826 0.035995858 15 1 -0.004568060 -0.001280448 -0.019537439 16 1 0.000903290 0.002059124 -0.003348567 ------------------------------------------------------------------- Cartesian Forces: Max 0.035995858 RMS 0.009660593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008310655 RMS 0.002029087 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 --- -0.01321 0.00133 0.00432 0.00618 0.00883 Eigenvalues --- 0.01352 0.01421 0.01558 0.01629 0.01993 Eigenvalues --- 0.02186 0.02225 0.02409 0.02635 0.02927 Eigenvalues --- 0.03232 0.03356 0.03716 0.03803 0.04306 Eigenvalues --- 0.04853 0.04930 0.05425 0.06271 0.07363 Eigenvalues --- 0.08673 0.09977 0.10527 0.28729 0.31266 Eigenvalues --- 0.31331 0.33136 0.34768 0.35860 0.36521 Eigenvalues --- 0.37245 0.37751 0.37916 0.45429 0.51779 Eigenvalues --- 0.60104 0.682451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D69 D72 1 0.44099 -0.28438 0.25451 -0.23529 -0.23058 D28 D6 R4 A42 D12 1 0.21197 -0.21106 0.19610 0.18184 -0.16221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00650 -0.00737 -0.02073 -0.01321 2 R2 0.01006 -0.01627 0.00110 0.00133 3 R3 0.04183 -0.06288 -0.00025 0.00432 4 R4 -0.19410 0.19610 0.00008 0.00618 5 R5 0.14567 -0.02219 0.00383 0.00883 6 R6 0.19341 -0.00045 0.00139 0.01352 7 R7 -0.00179 0.00018 0.00170 0.01421 8 R8 -0.01876 -0.00580 -0.00141 0.01558 9 R9 0.02864 0.44099 -0.00160 0.01629 10 R10 0.01850 -0.01749 -0.00032 0.01993 11 R11 0.30799 -0.01626 -0.00175 0.02186 12 R12 0.00312 -0.00427 -0.00109 0.02225 13 R13 0.00236 -0.00189 -0.00054 0.02409 14 R14 0.04835 -0.04429 0.00129 0.02635 15 R15 -0.00416 0.00311 0.00444 0.02927 16 R16 -0.02748 0.04811 -0.00081 0.03232 17 R17 -0.00204 0.00466 -0.00067 0.03356 18 R18 0.02342 -0.04948 0.00133 0.03716 19 R19 -0.00183 -0.00717 0.00082 0.03803 20 R20 -0.00071 -0.00310 0.00033 0.04306 21 A1 -0.05708 0.02949 -0.00038 0.04853 22 A2 -0.04186 0.03787 -0.00060 0.04930 23 A3 0.08962 -0.05623 -0.00077 0.05425 24 A4 -0.02833 0.01607 0.00468 0.06271 25 A5 0.09012 -0.04485 -0.00109 0.07363 26 A6 -0.02204 -0.00191 0.00442 0.08673 27 A7 -0.07976 0.04503 -0.00083 0.09977 28 A8 -0.05945 0.04264 -0.00125 0.10527 29 A9 -0.00734 0.02546 -0.00064 0.28729 30 A10 0.00478 0.02238 -0.00055 0.31266 31 A11 -0.00388 -0.01881 0.00076 0.31331 32 A12 0.00741 -0.09191 0.00222 0.33136 33 A13 0.02487 -0.08139 -0.00124 0.34768 34 A14 0.00454 -0.12827 0.00011 0.35860 35 A15 -0.01149 0.06445 -0.00030 0.36521 36 A16 -0.05946 0.11434 -0.00059 0.37245 37 A17 0.08086 -0.05835 0.00102 0.37751 38 A18 -0.01715 -0.01851 0.00042 0.37916 39 A19 0.09661 -0.02211 -0.00100 0.45429 40 A20 -0.02708 0.00453 -0.00262 0.51779 41 A21 -0.06406 0.05036 0.00146 0.60104 42 A22 -0.03962 0.02481 0.00422 0.68245 43 A23 -0.07048 0.04424 0.000001000.00000 44 A24 -0.06987 0.03541 0.000001000.00000 45 A25 0.05796 -0.04744 0.000001000.00000 46 A26 -0.02303 0.03536 0.000001000.00000 47 A27 -0.01758 -0.01340 0.000001000.00000 48 A28 0.00508 0.03572 0.000001000.00000 49 A29 0.00371 -0.01684 0.000001000.00000 50 A30 -0.02156 -0.04528 0.000001000.00000 51 A31 0.10375 0.01474 0.000001000.00000 52 A32 -0.08915 0.05555 0.000001000.00000 53 A33 0.01520 -0.02176 0.000001000.00000 54 A34 0.01307 0.03929 0.000001000.00000 55 A35 -0.03049 -0.01658 0.000001000.00000 56 A36 0.05504 -0.06562 0.000001000.00000 57 A37 -0.01449 -0.14554 0.000001000.00000 58 A38 -0.00652 0.05579 0.000001000.00000 59 A39 0.01205 -0.02904 0.000001000.00000 60 A40 -0.01384 0.01568 0.000001000.00000 61 A41 0.00495 -0.00133 0.000001000.00000 62 A42 0.04152 0.18184 0.000001000.00000 63 D1 0.12829 -0.07147 0.000001000.00000 64 D2 -0.00533 0.01484 0.000001000.00000 65 D3 -0.09844 0.09796 0.000001000.00000 66 D4 0.04814 -0.00312 0.000001000.00000 67 D5 0.15302 0.05296 0.000001000.00000 68 D6 0.18160 -0.21106 0.000001000.00000 69 D7 0.17765 -0.04260 0.000001000.00000 70 D8 -0.00184 0.15086 0.000001000.00000 71 D9 0.02674 -0.11316 0.000001000.00000 72 D10 0.02278 0.05530 0.000001000.00000 73 D11 0.07982 0.10181 0.000001000.00000 74 D12 0.10840 -0.16221 0.000001000.00000 75 D13 0.10444 0.00624 0.000001000.00000 76 D14 -0.02992 -0.00474 0.000001000.00000 77 D15 -0.02857 -0.03530 0.000001000.00000 78 D16 -0.03037 -0.02767 0.000001000.00000 79 D17 -0.03229 -0.00026 0.000001000.00000 80 D18 -0.03094 -0.03081 0.000001000.00000 81 D19 -0.03274 -0.02319 0.000001000.00000 82 D20 -0.04141 0.00936 0.000001000.00000 83 D21 -0.04006 -0.02119 0.000001000.00000 84 D22 -0.04186 -0.01356 0.000001000.00000 85 D23 0.04914 -0.05724 0.000001000.00000 86 D24 -0.08393 0.02110 0.000001000.00000 87 D25 -0.11963 0.02446 0.000001000.00000 88 D26 -0.10150 -0.00208 0.000001000.00000 89 D27 0.08675 -0.01475 0.000001000.00000 90 D28 0.06096 0.21197 0.000001000.00000 91 D29 0.07922 0.04512 0.000001000.00000 92 D30 -0.02753 0.09694 0.000001000.00000 93 D31 -0.00042 -0.15544 0.000001000.00000 94 D32 -0.03049 -0.01893 0.000001000.00000 95 D33 -0.15513 -0.02307 0.000001000.00000 96 D34 -0.14449 -0.07717 0.000001000.00000 97 D35 -0.14824 -0.02188 0.000001000.00000 98 D36 -0.15568 -0.01919 0.000001000.00000 99 D37 -0.14503 -0.07329 0.000001000.00000 100 D38 -0.14879 -0.01801 0.000001000.00000 101 D39 -0.16179 -0.03008 0.000001000.00000 102 D40 -0.15114 -0.08417 0.000001000.00000 103 D41 -0.15490 -0.02889 0.000001000.00000 104 D42 -0.18724 -0.06396 0.000001000.00000 105 D43 -0.05372 -0.07411 0.000001000.00000 106 D44 -0.00849 -0.11339 0.000001000.00000 107 D45 -0.10954 -0.13615 0.000001000.00000 108 D46 -0.00914 0.04370 0.000001000.00000 109 D47 0.13908 -0.04639 0.000001000.00000 110 D48 -0.02238 0.04303 0.000001000.00000 111 D49 -0.05531 0.06080 0.000001000.00000 112 D50 -0.10870 0.07546 0.000001000.00000 113 D51 -0.15019 0.10416 0.000001000.00000 114 D52 -0.18312 0.12194 0.000001000.00000 115 D53 0.04057 -0.00974 0.000001000.00000 116 D54 -0.00092 0.01897 0.000001000.00000 117 D55 -0.03385 0.03675 0.000001000.00000 118 D56 0.06190 0.01898 0.000001000.00000 119 D57 -0.05346 0.03765 0.000001000.00000 120 D58 -0.07311 0.04272 0.000001000.00000 121 D59 0.15553 -0.04114 0.000001000.00000 122 D60 0.04017 -0.02247 0.000001000.00000 123 D61 0.02052 -0.01740 0.000001000.00000 124 D62 0.11874 -0.02249 0.000001000.00000 125 D63 0.00338 -0.00382 0.000001000.00000 126 D64 -0.01627 0.00125 0.000001000.00000 127 D65 -0.00980 -0.03992 0.000001000.00000 128 D66 0.01567 -0.28438 0.000001000.00000 129 D67 -0.03042 -0.07036 0.000001000.00000 130 D68 0.11456 0.00917 0.000001000.00000 131 D69 0.14003 -0.23529 0.000001000.00000 132 D70 0.09394 -0.02127 0.000001000.00000 133 D71 0.09857 0.01388 0.000001000.00000 134 D72 0.12403 -0.23058 0.000001000.00000 135 D73 0.07794 -0.01656 0.000001000.00000 136 D74 0.08756 0.03592 0.000001000.00000 137 D75 0.02986 0.25451 0.000001000.00000 138 D76 0.07357 0.04848 0.000001000.00000 RFO step: Lambda0=1.515625590D-02 Lambda=-3.55667950D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.02862637 RMS(Int)= 0.00105015 Iteration 2 RMS(Cart)= 0.00074522 RMS(Int)= 0.00068966 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00068966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11411 0.00010 0.00000 -0.00249 -0.00234 2.11177 R2 2.10856 -0.00016 0.00000 -0.00377 -0.00385 2.10471 R3 2.69684 0.00212 0.00000 -0.02365 -0.02365 2.67319 R4 3.06358 -0.00102 0.00000 0.08764 0.08756 3.15114 R5 4.55415 0.00345 0.00000 0.08335 0.08330 4.63746 R6 4.76185 0.00226 0.00000 0.02504 0.02579 4.78764 R7 2.06733 0.00232 0.00000 0.00344 0.00323 2.07056 R8 2.05925 -0.00078 0.00000 -0.00214 -0.00170 2.05755 R9 4.59110 -0.00831 0.00000 0.18835 0.18750 4.77860 R10 3.53794 0.00241 0.00000 0.01619 0.01706 3.55500 R11 5.15193 0.00277 0.00000 0.03498 0.03399 5.18593 R12 2.10976 -0.00028 0.00000 -0.00066 -0.00053 2.10923 R13 2.10252 0.00031 0.00000 -0.00026 -0.00026 2.10226 R14 2.72086 -0.00145 0.00000 -0.02257 -0.02255 2.69830 R15 2.07838 -0.00001 0.00000 0.00108 0.00108 2.07946 R16 2.59351 0.00312 0.00000 0.02345 0.02370 2.61721 R17 2.09545 -0.00014 0.00000 0.00082 0.00082 2.09626 R18 2.60842 0.00266 0.00000 -0.02006 -0.02012 2.58830 R19 2.06386 0.00065 0.00000 0.00285 0.00360 2.06746 R20 2.07632 0.00104 0.00000 0.00034 0.00034 2.07666 A1 1.95028 -0.00046 0.00000 0.00024 0.00015 1.95044 A2 1.96540 -0.00071 0.00000 0.02321 0.02317 1.98856 A3 1.74899 0.00154 0.00000 -0.01250 -0.01237 1.73663 A4 2.03046 -0.00100 0.00000 -0.00765 -0.00735 2.02311 A5 1.83270 0.00106 0.00000 -0.00376 -0.00406 1.82864 A6 1.90855 0.00014 0.00000 -0.00271 -0.00298 1.90557 A7 1.10365 -0.00104 0.00000 -0.00106 -0.00110 1.10255 A8 1.24497 -0.00090 0.00000 0.01497 0.01491 1.25988 A9 2.03069 -0.00060 0.00000 0.01244 0.01242 2.04311 A10 2.19603 -0.00090 0.00000 -0.00240 -0.00431 2.19172 A11 1.88419 0.00044 0.00000 -0.01535 -0.01550 1.86869 A12 2.03830 0.00260 0.00000 -0.02669 -0.02856 2.00974 A13 1.41781 0.00292 0.00000 -0.00485 -0.00590 1.41192 A14 1.23630 0.00247 0.00000 -0.06302 -0.06257 1.17372 A15 1.67437 -0.00324 0.00000 -0.00567 -0.00661 1.66777 A16 1.44039 -0.00171 0.00000 0.05117 0.05187 1.49226 A17 1.78133 0.00124 0.00000 -0.00227 -0.00236 1.77897 A18 1.89285 0.00022 0.00000 -0.01622 -0.01622 1.87663 A19 1.80722 0.00115 0.00000 -0.00051 -0.00047 1.80675 A20 1.93089 -0.00054 0.00000 -0.00330 -0.00347 1.92742 A21 2.02498 -0.00068 0.00000 0.00409 0.00415 2.02913 A22 2.00306 -0.00087 0.00000 0.01408 0.01405 2.01712 A23 1.08099 -0.00067 0.00000 -0.00965 -0.00960 1.07139 A24 1.04963 -0.00042 0.00000 0.01820 0.01792 1.06755 A25 1.58227 0.00187 0.00000 0.01230 0.01255 1.59482 A26 1.82874 -0.00179 0.00000 -0.00049 -0.00057 1.82816 A27 2.05947 0.00031 0.00000 0.00349 0.00338 2.06286 A28 2.10817 -0.00081 0.00000 0.01324 0.01315 2.12132 A29 2.07786 0.00045 0.00000 -0.00845 -0.00876 2.06910 A30 1.72558 0.00040 0.00000 -0.02129 -0.02173 1.70384 A31 1.87034 0.00112 0.00000 0.04885 0.04915 1.91949 A32 1.01262 -0.00185 0.00000 0.00343 0.00392 1.01653 A33 2.02750 0.00079 0.00000 -0.00960 -0.00932 2.01819 A34 2.20810 -0.00161 0.00000 0.01617 0.01562 2.22373 A35 2.03694 0.00084 0.00000 -0.00336 -0.00339 2.03355 A36 1.57671 0.00215 0.00000 -0.00907 -0.00920 1.56751 A37 1.19050 0.00257 0.00000 -0.07883 -0.07896 1.11154 A38 1.92117 0.00075 0.00000 0.06269 0.06144 1.98261 A39 2.24958 0.00087 0.00000 -0.01445 -0.01761 2.23197 A40 2.05098 -0.00036 0.00000 0.01619 0.01584 2.06682 A41 1.97952 -0.00003 0.00000 -0.00436 -0.00140 1.97811 A42 1.97049 -0.00263 0.00000 0.10177 0.10276 2.07326 D1 2.43183 0.00142 0.00000 -0.01234 -0.01289 2.41894 D2 -1.52806 -0.00111 0.00000 -0.00134 -0.00122 -1.52928 D3 -2.36655 -0.00141 0.00000 0.04059 0.04043 -2.32612 D4 1.62602 0.00106 0.00000 0.01350 0.01312 1.63914 D5 0.81739 -0.00232 0.00000 0.03020 0.03087 0.84826 D6 -2.53533 0.00429 0.00000 -0.06842 -0.06845 -2.60378 D7 2.36994 0.00109 0.00000 0.02099 0.02012 2.39006 D8 3.10092 -0.00470 0.00000 0.04661 0.04761 -3.13465 D9 -0.25180 0.00191 0.00000 -0.05201 -0.05171 -0.30351 D10 -1.62971 -0.00129 0.00000 0.03740 0.03686 -1.59285 D11 -1.11073 -0.00389 0.00000 0.03453 0.03527 -1.07546 D12 1.81973 0.00273 0.00000 -0.06409 -0.06405 1.75569 D13 0.44182 -0.00048 0.00000 0.02532 0.02452 0.46635 D14 -1.22702 0.00019 0.00000 -0.03893 -0.03894 -1.26596 D15 0.81183 0.00026 0.00000 -0.05038 -0.05042 0.76140 D16 2.94674 -0.00002 0.00000 -0.04231 -0.04235 2.90438 D17 3.03203 -0.00026 0.00000 -0.03313 -0.03311 2.99892 D18 -1.21231 -0.00018 0.00000 -0.04458 -0.04459 -1.25690 D19 0.92260 -0.00046 0.00000 -0.03650 -0.03652 0.88607 D20 0.84132 0.00021 0.00000 -0.01997 -0.02007 0.82125 D21 2.88017 0.00028 0.00000 -0.03142 -0.03155 2.84862 D22 -1.26811 0.00000 0.00000 -0.02335 -0.02348 -1.29159 D23 -0.88459 0.00100 0.00000 -0.03988 -0.04010 -0.92469 D24 0.62631 -0.00085 0.00000 -0.01351 -0.01408 0.61224 D25 2.76135 -0.00158 0.00000 -0.02394 -0.02415 2.73720 D26 -1.42132 -0.00082 0.00000 -0.02904 -0.02948 -1.45080 D27 1.72931 0.00107 0.00000 0.00890 0.00780 1.73710 D28 -1.22077 -0.00453 0.00000 0.09584 0.09434 -1.12643 D29 -0.11668 -0.00080 0.00000 0.02856 0.02830 -0.08838 D30 -1.18785 -0.00200 0.00000 0.04791 0.04800 -1.13985 D31 1.74179 0.00429 0.00000 -0.04688 -0.04530 1.69649 D32 0.53517 0.00043 0.00000 -0.01346 -0.01275 0.52243 D33 0.51898 0.00015 0.00000 -0.04103 -0.04035 0.47863 D34 -1.79116 0.00123 0.00000 -0.05759 -0.05788 -1.84904 D35 2.60645 0.00083 0.00000 -0.01384 -0.01261 2.59384 D36 2.52556 0.00034 0.00000 -0.02903 -0.02857 2.49700 D37 0.21542 0.00143 0.00000 -0.04560 -0.04610 0.16933 D38 -1.67015 0.00103 0.00000 -0.00184 -0.00082 -1.67098 D39 -1.62074 0.00080 0.00000 -0.03137 -0.03143 -1.65217 D40 2.35231 0.00189 0.00000 -0.04793 -0.04896 2.30335 D41 0.46673 0.00149 0.00000 -0.00418 -0.00369 0.46304 D42 0.28154 0.00117 0.00000 -0.04680 -0.04962 0.23192 D43 0.68744 0.00134 0.00000 -0.03687 -0.03676 0.65068 D44 2.79962 0.00281 0.00000 -0.03922 -0.03938 2.76024 D45 -1.54266 0.00303 0.00000 -0.06976 -0.06937 -1.61203 D46 -1.50204 -0.00105 0.00000 0.02217 0.02180 -1.48024 D47 2.45990 0.00145 0.00000 0.00077 0.00041 2.46031 D48 -1.68034 -0.00160 0.00000 -0.00854 -0.00863 -1.68897 D49 1.16706 -0.00171 0.00000 0.02148 0.02142 1.18848 D50 -2.33973 -0.00148 0.00000 0.02009 0.02000 -2.31973 D51 2.66716 -0.00349 0.00000 -0.00732 -0.00735 2.65981 D52 -0.76862 -0.00359 0.00000 0.02270 0.02270 -0.74592 D53 1.65571 0.00097 0.00000 0.00609 0.00590 1.66161 D54 0.37942 -0.00104 0.00000 -0.02132 -0.02146 0.35796 D55 -3.05637 -0.00114 0.00000 0.00870 0.00860 -3.04777 D56 0.30974 -0.00014 0.00000 0.01967 0.01961 0.32935 D57 -1.68288 -0.00202 0.00000 -0.02131 -0.02149 -1.70438 D58 1.29642 -0.00171 0.00000 0.00247 0.00189 1.29831 D59 -0.80300 0.00130 0.00000 -0.00127 -0.00104 -0.80405 D60 -2.79562 -0.00057 0.00000 -0.04225 -0.04215 -2.83777 D61 0.18368 -0.00026 0.00000 -0.01846 -0.01876 0.16492 D62 2.04135 0.00117 0.00000 0.03109 0.03114 2.07249 D63 0.04873 -0.00070 0.00000 -0.00989 -0.00996 0.03877 D64 3.02803 -0.00039 0.00000 0.01390 0.01342 3.04145 D65 0.46068 0.00056 0.00000 -0.01660 -0.01742 0.44326 D66 1.53975 0.00564 0.00000 -0.12541 -0.12515 1.41460 D67 -1.51086 -0.00144 0.00000 -0.08723 -0.08719 -1.59805 D68 -0.87171 0.00034 0.00000 0.02532 0.02486 -0.84685 D69 0.20737 0.00541 0.00000 -0.08348 -0.08288 0.12448 D70 -2.84325 -0.00167 0.00000 -0.04531 -0.04491 -2.88816 D71 2.10682 0.00064 0.00000 0.04872 0.04796 2.15478 D72 -3.09729 0.00571 0.00000 -0.06008 -0.05978 3.12612 D73 0.13528 -0.00137 0.00000 -0.02190 -0.02181 0.11347 D74 -0.13442 -0.00085 0.00000 0.02286 0.02361 -0.11081 D75 -1.38552 -0.00591 0.00000 0.10355 0.10387 -1.28165 D76 1.66815 0.00091 0.00000 0.06757 0.06831 1.73646 Item Value Threshold Converged? Maximum Force 0.008311 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.119673 0.001800 NO RMS Displacement 0.028538 0.001200 NO Predicted change in Energy= 5.701626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904743 -1.131881 0.564404 2 1 0 -1.241321 -2.020896 0.699787 3 1 0 -2.847257 -1.227205 1.150116 4 6 0 -1.232235 0.107905 0.672737 5 1 0 -0.306169 0.224483 0.098843 6 1 0 -1.668525 1.035199 1.040535 7 6 0 -2.363471 -1.369639 -1.021040 8 1 0 -1.427590 -1.113761 -1.572813 9 1 0 -2.602881 -2.449270 -1.142157 10 6 0 -3.461336 -0.472247 -1.189032 11 1 0 -4.480779 -0.871617 -1.078934 12 6 0 -3.283284 0.901149 -1.174329 13 1 0 -4.201150 1.502337 -1.011149 14 6 0 -2.097581 1.586673 -1.187073 15 1 0 -1.089353 1.182610 -1.318062 16 1 0 -2.108425 2.655170 -0.930516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117499 0.000000 3 H 1.113767 1.847098 0.000000 4 C 1.414593 2.128992 2.149118 0.000000 5 H 2.147536 2.505468 3.109614 1.095693 0.000000 6 H 2.231308 3.104566 2.553408 1.088806 1.843925 7 C 1.667510 2.155133 2.228958 2.516289 2.833347 8 H 2.189908 2.454037 3.072892 2.563811 2.417213 9 H 2.266111 2.330259 2.609152 3.422230 3.736834 10 C 2.435700 3.300669 2.533509 2.961698 3.478382 11 H 3.066636 3.870242 2.786306 3.818489 4.473921 12 C 3.009448 4.027439 3.181675 2.871879 3.307878 13 H 3.833400 4.909283 3.735572 3.687054 4.246866 14 C 3.239659 4.160285 3.733949 2.528729 2.591968 15 H 3.092799 3.789097 3.871606 2.266866 1.881224 16 H 4.076522 5.027460 4.466289 3.134755 3.196240 6 7 8 9 10 6 H 0.000000 7 C 3.242883 0.000000 8 H 3.392001 1.116155 0.000000 9 H 4.216479 1.112470 1.830398 0.000000 10 C 3.233812 1.427880 2.166784 2.155867 0.000000 11 H 4.004607 2.175861 3.102340 2.453464 1.100401 12 C 2.744274 2.454797 2.768077 3.418960 1.384967 13 H 3.292691 3.409605 3.853839 4.264601 2.116116 14 C 2.334620 2.972885 2.808919 4.067699 2.469612 15 H 2.433136 2.868026 2.335085 3.938561 2.895083 16 H 2.588988 4.033898 3.883417 5.132698 3.417300 11 12 13 14 15 11 H 0.000000 12 C 2.141447 0.000000 13 H 2.391327 1.109294 0.000000 14 C 3.425568 1.369670 2.112596 0.000000 15 H 3.972254 2.216577 3.143200 1.094052 0.000000 16 H 4.253037 2.125166 2.390612 1.098920 1.832248 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 -1.515780 0.284437 -0.350668 2 1 0 -2.525262 0.352463 0.123805 3 1 0 -1.570079 -0.145500 -1.376671 4 6 0 -0.736278 1.456712 -0.212024 5 1 0 -0.664495 1.891876 0.790982 6 1 0 0.006762 1.811292 -0.924529 7 6 0 -0.853550 -0.927551 0.583746 8 1 0 -0.678391 -0.402113 1.552784 9 1 0 -1.627145 -1.717804 0.704741 10 6 0 0.311915 -1.312506 -0.145872 11 1 0 0.242996 -2.184789 -0.813146 12 6 0 1.398304 -0.463471 -0.276376 13 1 0 2.110322 -0.716548 -1.088483 14 6 0 1.610905 0.722069 0.375767 15 1 0 1.021155 1.157109 1.188100 16 1 0 2.391042 1.395874 -0.005020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8930245 3.5764991 2.4343094 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 142.8258069722 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 -0.003073 -0.003081 -0.022115 Ang= -2.58 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) = 0.133462227178 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000595275 -0.003881351 -0.004236747 2 1 0.000625077 -0.000037370 0.003613868 3 1 0.002338189 -0.000215932 0.004097694 4 6 -0.010172744 0.011050907 -0.028237342 5 1 0.010279073 -0.002686004 0.011813439 6 1 -0.000735164 -0.002613631 0.013386930 7 6 0.001364121 0.007922504 0.006910538 8 1 -0.001984667 -0.000890443 -0.004145620 9 1 -0.001098077 0.000695427 0.001386528 10 6 0.001890452 -0.004268456 -0.000676801 11 1 0.000131823 -0.000599077 -0.003358996 12 6 -0.006449430 0.004706800 -0.003540656 13 1 -0.000332477 0.000635720 -0.004519940 14 6 0.007022061 -0.010020184 0.027922014 15 1 -0.003894803 -0.001252147 -0.017111913 16 1 0.000421291 0.001453236 -0.003302995 ------------------------------------------------------------------- Cartesian Forces: Max 0.028237342 RMS 0.007974246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005777893 RMS 0.001705277 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 --- -0.01165 0.00149 0.00425 0.00617 0.00780 Eigenvalues --- 0.01350 0.01403 0.01563 0.01614 0.01972 Eigenvalues --- 0.02169 0.02184 0.02408 0.02600 0.02837 Eigenvalues --- 0.03187 0.03329 0.03661 0.03782 0.04303 Eigenvalues --- 0.04778 0.04879 0.05428 0.06317 0.07361 Eigenvalues --- 0.08608 0.10018 0.10516 0.28280 0.31194 Eigenvalues --- 0.31298 0.32789 0.34701 0.35642 0.36501 Eigenvalues --- 0.37237 0.37656 0.37908 0.45413 0.51749 Eigenvalues --- 0.60136 0.681301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 D75 D69 D6 1 0.47186 -0.28578 0.25257 -0.23126 -0.22512 D72 A42 D28 D12 R4 1 -0.20706 0.18821 0.18605 -0.16435 0.16054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00555 -0.00632 -0.01463 -0.01165 2 R2 0.01047 -0.01573 0.00110 0.00149 3 R3 0.03927 -0.07327 0.00121 0.00425 4 R4 -0.17890 0.16054 -0.00043 0.00617 5 R5 0.15190 -0.04970 -0.00477 0.00780 6 R6 0.19437 0.02436 -0.00180 0.01350 7 R7 -0.00077 0.00199 0.00234 0.01403 8 R8 -0.01713 0.00313 -0.00094 0.01563 9 R9 0.04379 0.47186 -0.00210 0.01614 10 R10 0.02540 0.08463 0.00082 0.01972 11 R11 0.30439 -0.00738 -0.00243 0.02169 12 R12 0.00304 -0.00642 -0.00034 0.02184 13 R13 0.00214 -0.00323 -0.00055 0.02408 14 R14 0.04477 -0.05016 -0.00155 0.02600 15 R15 -0.00405 0.00276 0.00568 0.02837 16 R16 -0.02418 0.05283 0.00000 0.03187 17 R17 -0.00205 0.00185 0.00160 0.03329 18 R18 0.02248 -0.05218 0.00022 0.03661 19 R19 -0.00120 -0.00575 0.00081 0.03782 20 R20 -0.00070 -0.00317 0.00106 0.04303 21 A1 -0.05405 0.01967 0.00079 0.04778 22 A2 -0.03845 0.04217 -0.00224 0.04879 23 A3 0.08708 -0.05803 0.00092 0.05428 24 A4 -0.02618 0.02873 0.00076 0.06317 25 A5 0.08723 -0.03577 0.00316 0.07361 26 A6 -0.02369 -0.02104 0.00586 0.08608 27 A7 -0.07848 0.04067 -0.00170 0.10018 28 A8 -0.05805 0.03347 -0.00118 0.10516 29 A9 -0.00433 0.02829 -0.00027 0.28280 30 A10 0.00501 0.00525 -0.00061 0.31194 31 A11 -0.00601 -0.01688 0.00059 0.31298 32 A12 0.00374 -0.08826 0.00108 0.32789 33 A13 0.02319 -0.05396 -0.00106 0.34701 34 A14 -0.00115 -0.12633 0.00204 0.35642 35 A15 -0.01671 0.02683 0.00001 0.36501 36 A16 -0.05500 0.12744 0.00021 0.37237 37 A17 0.07800 -0.05935 0.00151 0.37656 38 A18 -0.01815 -0.03815 0.00021 0.37908 39 A19 0.09411 -0.00277 -0.00304 0.45413 40 A20 -0.02533 0.01652 -0.00519 0.51749 41 A21 -0.06046 0.04338 0.00040 0.60136 42 A22 -0.03738 0.01826 -0.00018 0.68130 43 A23 -0.06878 0.04005 0.000001000.00000 44 A24 -0.06760 0.02222 0.000001000.00000 45 A25 0.06160 -0.05010 0.000001000.00000 46 A26 -0.02323 0.05463 0.000001000.00000 47 A27 -0.01785 -0.01353 0.000001000.00000 48 A28 0.00947 0.03693 0.000001000.00000 49 A29 0.00167 -0.01758 0.000001000.00000 50 A30 -0.02243 -0.06865 0.000001000.00000 51 A31 0.10942 0.04309 0.000001000.00000 52 A32 -0.08765 0.06619 0.000001000.00000 53 A33 0.01506 -0.01819 0.000001000.00000 54 A34 0.01341 0.01639 0.000001000.00000 55 A35 -0.03017 0.00465 0.000001000.00000 56 A36 0.05251 -0.06410 0.000001000.00000 57 A37 -0.02237 -0.14719 0.000001000.00000 58 A38 -0.00009 0.08142 0.000001000.00000 59 A39 0.01010 -0.03894 0.000001000.00000 60 A40 -0.01294 0.01398 0.000001000.00000 61 A41 0.00688 0.00705 0.000001000.00000 62 A42 0.04803 0.18821 0.000001000.00000 63 D1 0.12418 -0.05994 0.000001000.00000 64 D2 -0.00575 0.04308 0.000001000.00000 65 D3 -0.09296 0.10334 0.000001000.00000 66 D4 0.04617 -0.00840 0.000001000.00000 67 D5 0.15452 0.00415 0.000001000.00000 68 D6 0.17234 -0.22512 0.000001000.00000 69 D7 0.17714 -0.05867 0.000001000.00000 70 D8 0.00534 0.10776 0.000001000.00000 71 D9 0.02315 -0.12151 0.000001000.00000 72 D10 0.02796 0.04494 0.000001000.00000 73 D11 0.08328 0.06493 0.000001000.00000 74 D12 0.10110 -0.16435 0.000001000.00000 75 D13 0.10591 0.00211 0.000001000.00000 76 D14 -0.03320 -0.01367 0.000001000.00000 77 D15 -0.03309 -0.03711 0.000001000.00000 78 D16 -0.03531 -0.03612 0.000001000.00000 79 D17 -0.03452 -0.00212 0.000001000.00000 80 D18 -0.03441 -0.02556 0.000001000.00000 81 D19 -0.03663 -0.02457 0.000001000.00000 82 D20 -0.04272 -0.00303 0.000001000.00000 83 D21 -0.04261 -0.02647 0.000001000.00000 84 D22 -0.04483 -0.02547 0.000001000.00000 85 D23 0.04365 -0.06073 0.000001000.00000 86 D24 -0.08219 0.00907 0.000001000.00000 87 D25 -0.12116 0.01781 0.000001000.00000 88 D26 -0.10400 -0.00675 0.000001000.00000 89 D27 0.08182 -0.00504 0.000001000.00000 90 D28 0.06544 0.18605 0.000001000.00000 91 D29 0.07716 0.04109 0.000001000.00000 92 D30 -0.02380 0.09216 0.000001000.00000 93 D31 -0.00755 -0.11540 0.000001000.00000 94 D32 -0.03406 -0.01719 0.000001000.00000 95 D33 -0.16024 -0.01257 0.000001000.00000 96 D34 -0.14715 -0.07862 0.000001000.00000 97 D35 -0.14808 -0.00826 0.000001000.00000 98 D36 -0.15848 0.00333 0.000001000.00000 99 D37 -0.14538 -0.06273 0.000001000.00000 100 D38 -0.14631 0.00763 0.000001000.00000 101 D39 -0.16740 -0.01083 0.000001000.00000 102 D40 -0.15430 -0.07688 0.000001000.00000 103 D41 -0.15524 -0.00653 0.000001000.00000 104 D42 -0.19624 -0.06315 0.000001000.00000 105 D43 -0.05744 -0.07363 0.000001000.00000 106 D44 -0.01091 -0.11263 0.000001000.00000 107 D45 -0.11911 -0.11882 0.000001000.00000 108 D46 -0.00660 0.06660 0.000001000.00000 109 D47 0.13646 -0.02149 0.000001000.00000 110 D48 -0.02693 0.05622 0.000001000.00000 111 D49 -0.05585 0.07848 0.000001000.00000 112 D50 -0.10422 0.06804 0.000001000.00000 113 D51 -0.15196 0.10989 0.000001000.00000 114 D52 -0.18088 0.13214 0.000001000.00000 115 D53 0.04162 -0.02469 0.000001000.00000 116 D54 -0.00613 0.01717 0.000001000.00000 117 D55 -0.03505 0.03942 0.000001000.00000 118 D56 0.06191 0.02337 0.000001000.00000 119 D57 -0.05904 0.02121 0.000001000.00000 120 D58 -0.07655 0.04676 0.000001000.00000 121 D59 0.15407 -0.03313 0.000001000.00000 122 D60 0.03312 -0.03530 0.000001000.00000 123 D61 0.01561 -0.00974 0.000001000.00000 124 D62 0.12220 -0.01017 0.000001000.00000 125 D63 0.00125 -0.01233 0.000001000.00000 126 D64 -0.01625 0.01322 0.000001000.00000 127 D65 -0.01277 -0.04362 0.000001000.00000 128 D66 0.00064 -0.28578 0.000001000.00000 129 D67 -0.04095 -0.10378 0.000001000.00000 130 D68 0.11848 0.01090 0.000001000.00000 131 D69 0.13190 -0.23126 0.000001000.00000 132 D70 0.09031 -0.04926 0.000001000.00000 133 D71 0.10398 0.03509 0.000001000.00000 134 D72 0.11740 -0.20706 0.000001000.00000 135 D73 0.07580 -0.02507 0.000001000.00000 136 D74 0.09210 0.03282 0.000001000.00000 137 D75 0.04384 0.25257 0.000001000.00000 138 D76 0.08241 0.07893 0.000001000.00000 RFO step: Lambda0=9.920478944D-03 Lambda=-5.02899541D-03. 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)= 0.03171510 RMS(Int)= 0.00089336 Iteration 2 RMS(Cart)= 0.00068815 RMS(Int)= 0.00048247 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00048247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11177 -0.00038 0.00000 -0.00051 -0.00048 2.11128 R2 2.10471 0.00007 0.00000 -0.00131 -0.00140 2.10332 R3 2.67319 -0.00157 0.00000 -0.02561 -0.02556 2.64764 R4 3.15114 -0.00229 0.00000 0.02552 0.02534 3.17648 R5 4.63746 0.00124 0.00000 0.04002 0.04025 4.67771 R6 4.78764 0.00133 0.00000 0.03583 0.03599 4.82363 R7 2.07056 0.00194 0.00000 0.00281 0.00289 2.07345 R8 2.05755 0.00123 0.00000 0.00523 0.00544 2.06299 R9 4.77860 -0.00578 0.00000 0.18631 0.18565 4.96425 R10 3.55500 0.00324 0.00000 0.12070 0.12106 3.67606 R11 5.18593 0.00241 0.00000 0.02198 0.02183 5.20775 R12 2.10923 -0.00062 0.00000 -0.00136 -0.00130 2.10793 R13 2.10226 -0.00059 0.00000 -0.00117 -0.00117 2.10110 R14 2.69830 -0.00365 0.00000 -0.01988 -0.01953 2.67878 R15 2.07946 -0.00024 0.00000 0.00025 0.00025 2.07971 R16 2.61721 0.00109 0.00000 0.02045 0.02059 2.63780 R17 2.09626 -0.00005 0.00000 -0.00158 -0.00158 2.09469 R18 2.58830 0.00066 0.00000 -0.01851 -0.01886 2.56944 R19 2.06746 0.00046 0.00000 0.00209 0.00227 2.06972 R20 2.07666 0.00064 0.00000 -0.00063 -0.00063 2.07603 A1 1.95044 -0.00060 0.00000 -0.01001 -0.01005 1.94039 A2 1.98856 -0.00077 0.00000 0.02272 0.02243 2.01099 A3 1.73663 0.00168 0.00000 -0.01351 -0.01327 1.72336 A4 2.02311 0.00019 0.00000 0.00550 0.00565 2.02876 A5 1.82864 0.00055 0.00000 0.01046 0.01025 1.83889 A6 1.90557 -0.00072 0.00000 -0.02025 -0.02016 1.88542 A7 1.10255 -0.00126 0.00000 -0.00697 -0.00721 1.09534 A8 1.25988 -0.00103 0.00000 0.00056 0.00042 1.26031 A9 2.04311 -0.00036 0.00000 0.01513 0.01550 2.05861 A10 2.19172 -0.00092 0.00000 -0.01479 -0.01592 2.17580 A11 1.86869 0.00038 0.00000 -0.01221 -0.01251 1.85618 A12 2.00974 0.00270 0.00000 -0.01209 -0.01221 1.99753 A13 1.41192 0.00267 0.00000 0.02509 0.02442 1.43634 A14 1.17372 0.00219 0.00000 -0.05296 -0.05284 1.12089 A15 1.66777 -0.00288 0.00000 -0.03918 -0.03896 1.62881 A16 1.49226 -0.00164 0.00000 0.05511 0.05561 1.54786 A17 1.77897 0.00054 0.00000 -0.00020 -0.00030 1.77867 A18 1.87663 -0.00069 0.00000 -0.02908 -0.02913 1.84750 A19 1.80675 0.00204 0.00000 0.01509 0.01500 1.82174 A20 1.92742 0.00042 0.00000 0.01005 0.00988 1.93730 A21 2.02913 -0.00072 0.00000 -0.00645 -0.00610 2.02303 A22 2.01712 -0.00122 0.00000 0.00666 0.00667 2.02379 A23 1.07139 -0.00030 0.00000 -0.01700 -0.01708 1.05432 A24 1.06755 -0.00070 0.00000 0.00355 0.00324 1.07080 A25 1.59482 0.00110 0.00000 0.00533 0.00538 1.60020 A26 1.82816 -0.00048 0.00000 0.01969 0.01972 1.84789 A27 2.06286 0.00021 0.00000 0.00350 0.00336 2.06622 A28 2.12132 -0.00034 0.00000 0.00851 0.00846 2.12977 A29 2.06910 0.00012 0.00000 -0.00487 -0.00515 2.06395 A30 1.70384 -0.00050 0.00000 -0.03703 -0.03732 1.66652 A31 1.91949 0.00122 0.00000 0.06437 0.06453 1.98402 A32 1.01653 -0.00105 0.00000 0.01545 0.01552 1.03205 A33 2.01819 0.00080 0.00000 -0.00486 -0.00466 2.01352 A34 2.22373 -0.00245 0.00000 -0.00484 -0.00500 2.21872 A35 2.03355 0.00170 0.00000 0.01432 0.01360 2.04715 A36 1.56751 0.00182 0.00000 -0.01098 -0.01090 1.55661 A37 1.11154 0.00204 0.00000 -0.06170 -0.06189 1.04964 A38 1.98261 0.00102 0.00000 0.06930 0.06848 2.05108 A39 2.23197 0.00131 0.00000 -0.01312 -0.01522 2.21675 A40 2.06682 -0.00085 0.00000 0.01105 0.01047 2.07729 A41 1.97811 0.00012 0.00000 0.00098 0.00361 1.98173 A42 2.07326 -0.00210 0.00000 0.08087 0.08123 2.15449 D1 2.41894 0.00122 0.00000 0.00692 0.00641 2.42535 D2 -1.52928 0.00016 0.00000 0.02722 0.02688 -1.50240 D3 -2.32612 -0.00092 0.00000 0.03722 0.03702 -2.28910 D4 1.63914 0.00065 0.00000 0.00821 0.00816 1.64730 D5 0.84826 -0.00259 0.00000 -0.02512 -0.02527 0.82299 D6 -2.60378 0.00345 0.00000 -0.07277 -0.07288 -2.67666 D7 2.39006 0.00059 0.00000 0.00229 0.00124 2.39131 D8 -3.13465 -0.00410 0.00000 -0.01081 -0.01060 3.13794 D9 -0.30351 0.00193 0.00000 -0.05846 -0.05821 -0.36172 D10 -1.59285 -0.00092 0.00000 0.01660 0.01592 -1.57693 D11 -1.07546 -0.00379 0.00000 -0.00863 -0.00859 -1.08404 D12 1.75569 0.00224 0.00000 -0.05628 -0.05620 1.69949 D13 0.46635 -0.00061 0.00000 0.01877 0.01793 0.48427 D14 -1.26596 0.00000 0.00000 -0.04745 -0.04746 -1.31342 D15 0.76140 0.00045 0.00000 -0.04765 -0.04774 0.71367 D16 2.90438 -0.00022 0.00000 -0.04618 -0.04654 2.85785 D17 2.99892 -0.00015 0.00000 -0.03486 -0.03478 2.96414 D18 -1.25690 0.00029 0.00000 -0.03506 -0.03506 -1.29196 D19 0.88607 -0.00038 0.00000 -0.03359 -0.03386 0.85222 D20 0.82125 -0.00031 0.00000 -0.03641 -0.03633 0.78493 D21 2.84862 0.00013 0.00000 -0.03661 -0.03661 2.81201 D22 -1.29159 -0.00054 0.00000 -0.03513 -0.03540 -1.32699 D23 -0.92469 0.00079 0.00000 -0.03913 -0.03931 -0.96400 D24 0.61224 -0.00086 0.00000 -0.02481 -0.02495 0.58729 D25 2.73720 -0.00109 0.00000 -0.02514 -0.02536 2.71184 D26 -1.45080 -0.00070 0.00000 -0.02502 -0.02527 -1.47608 D27 1.73710 0.00108 0.00000 0.01450 0.01391 1.75101 D28 -1.12643 -0.00374 0.00000 0.05830 0.05805 -1.06838 D29 -0.08838 -0.00065 0.00000 0.01651 0.01609 -0.07229 D30 -1.13985 -0.00229 0.00000 0.03707 0.03685 -1.10300 D31 1.69649 0.00319 0.00000 -0.00551 -0.00490 1.69159 D32 0.52243 0.00001 0.00000 -0.00930 -0.00847 0.51396 D33 0.47863 0.00030 0.00000 -0.02245 -0.02212 0.45650 D34 -1.84904 0.00093 0.00000 -0.04317 -0.04390 -1.89294 D35 2.59384 0.00054 0.00000 0.00242 0.00350 2.59734 D36 2.49700 0.00062 0.00000 0.00037 0.00067 2.49766 D37 0.16933 0.00124 0.00000 -0.02035 -0.02111 0.14822 D38 -1.67098 0.00086 0.00000 0.02524 0.02629 -1.64469 D39 -1.65217 0.00120 0.00000 -0.00477 -0.00494 -1.65711 D40 2.30335 0.00182 0.00000 -0.02549 -0.02672 2.27662 D41 0.46304 0.00144 0.00000 0.02010 0.02068 0.48372 D42 0.23192 0.00122 0.00000 -0.02358 -0.02470 0.20722 D43 0.65068 0.00083 0.00000 -0.02869 -0.02849 0.62219 D44 2.76024 0.00193 0.00000 -0.02879 -0.02971 2.73054 D45 -1.61203 0.00313 0.00000 -0.04319 -0.04281 -1.65483 D46 -1.48024 0.00004 0.00000 0.03906 0.03876 -1.44149 D47 2.46031 0.00214 0.00000 0.02498 0.02441 2.48472 D48 -1.68897 -0.00071 0.00000 0.00917 0.00926 -1.67972 D49 1.18848 -0.00073 0.00000 0.03933 0.03931 1.22779 D50 -2.31973 -0.00147 0.00000 0.01009 0.01019 -2.30954 D51 2.65981 -0.00230 0.00000 0.00294 0.00309 2.66290 D52 -0.74592 -0.00233 0.00000 0.03310 0.03314 -0.71278 D53 1.66161 0.00000 0.00000 -0.00582 -0.00592 1.65569 D54 0.35796 -0.00084 0.00000 -0.01297 -0.01302 0.34494 D55 -3.04777 -0.00086 0.00000 0.01719 0.01703 -3.03074 D56 0.32935 0.00006 0.00000 0.01810 0.01827 0.34762 D57 -1.70438 -0.00138 0.00000 -0.03335 -0.03316 -1.73754 D58 1.29831 -0.00085 0.00000 0.00914 0.00904 1.30735 D59 -0.80405 0.00114 0.00000 0.00298 0.00334 -0.80070 D60 -2.83777 -0.00029 0.00000 -0.04847 -0.04809 -2.88586 D61 0.16492 0.00024 0.00000 -0.00598 -0.00589 0.15903 D62 2.07249 0.00113 0.00000 0.03448 0.03460 2.10709 D63 0.03877 -0.00030 0.00000 -0.01697 -0.01683 0.02193 D64 3.04145 0.00023 0.00000 0.02552 0.02537 3.06682 D65 0.44326 0.00086 0.00000 -0.01607 -0.01638 0.42688 D66 1.41460 0.00469 0.00000 -0.10429 -0.10397 1.31063 D67 -1.59805 -0.00121 0.00000 -0.09344 -0.09336 -1.69141 D68 -0.84685 0.00053 0.00000 0.02124 0.02106 -0.82579 D69 0.12448 0.00436 0.00000 -0.06698 -0.06653 0.05795 D70 -2.88816 -0.00154 0.00000 -0.05612 -0.05593 -2.94409 D71 2.15478 0.00100 0.00000 0.06273 0.06269 2.21747 D72 3.12612 0.00483 0.00000 -0.02549 -0.02490 3.10122 D73 0.11347 -0.00107 0.00000 -0.01464 -0.01430 0.09917 D74 -0.11081 -0.00073 0.00000 0.01148 0.01173 -0.09908 D75 -1.28165 -0.00455 0.00000 0.08199 0.08219 -1.19946 D76 1.73646 0.00103 0.00000 0.07229 0.07260 1.80906 Item Value Threshold Converged? Maximum Force 0.005778 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.163440 0.001800 NO RMS Displacement 0.031679 0.001200 NO Predicted change in Energy= 2.279215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895394 -1.152386 0.587904 2 1 0 -1.269590 -2.071553 0.696240 3 1 0 -2.835655 -1.234311 1.177841 4 6 0 -1.200206 0.059279 0.695485 5 1 0 -0.267404 0.169097 0.128285 6 1 0 -1.642061 1.001480 1.025333 7 6 0 -2.358046 -1.345979 -1.016454 8 1 0 -1.425235 -1.066248 -1.560400 9 1 0 -2.581799 -2.428101 -1.139596 10 6 0 -3.455958 -0.463455 -1.175143 11 1 0 -4.473414 -0.870930 -1.075511 12 6 0 -3.296749 0.923297 -1.177042 13 1 0 -4.229963 1.508594 -1.053653 14 6 0 -2.126505 1.614914 -1.207918 15 1 0 -1.116543 1.198633 -1.287047 16 1 0 -2.141576 2.696681 -1.017005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117244 0.000000 3 H 1.113027 1.839966 0.000000 4 C 1.401068 2.131961 2.140265 0.000000 5 H 2.146607 2.519417 3.109186 1.097222 0.000000 6 H 2.212388 3.112967 2.539032 1.091686 1.840445 7 C 1.680919 2.155113 2.248446 2.499215 2.824299 8 H 2.200836 2.475336 3.084720 2.531100 2.391298 9 H 2.254519 2.284581 2.619178 3.385761 3.702618 10 C 2.453226 3.296704 2.552554 2.976729 3.502274 11 H 3.080966 3.852931 2.809251 3.836092 4.496809 12 C 3.063869 4.072798 3.226973 2.940812 3.383730 13 H 3.902017 4.964210 3.800945 3.786743 4.346619 14 C 3.307014 4.236763 3.783230 2.626971 2.707781 15 H 3.106339 3.827658 3.866554 2.288134 1.945287 16 H 4.177518 5.141169 4.555414 3.282482 3.348565 6 7 8 9 10 6 H 0.000000 7 C 3.192506 0.000000 8 H 3.317911 1.115466 0.000000 9 H 4.163178 1.111853 1.835581 0.000000 10 C 3.205987 1.417548 2.153049 2.150640 0.000000 11 H 3.991995 2.168856 3.092679 2.450938 1.100535 12 C 2.755823 2.461009 2.758227 3.427014 1.395863 13 H 3.358063 3.413802 3.840977 4.268653 2.121985 14 C 2.366094 2.976098 2.793681 4.069144 2.467416 15 H 2.379525 2.844223 2.302108 3.914322 2.871920 16 H 2.700809 4.048452 3.868858 5.145116 3.426233 11 12 13 14 15 11 H 0.000000 12 C 2.148045 0.000000 13 H 2.392045 1.108461 0.000000 14 C 3.421248 1.359691 2.111786 0.000000 15 H 3.949231 2.200275 3.137504 1.095251 0.000000 16 H 4.262481 2.122482 2.402968 1.098587 1.835146 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 -1.558307 0.213046 -0.352127 2 1 0 -2.566880 0.183276 0.127590 3 1 0 -1.588298 -0.217026 -1.378269 4 6 0 -0.863497 1.420984 -0.206807 5 1 0 -0.819252 1.871792 0.792548 6 1 0 -0.108135 1.790445 -0.903015 7 6 0 -0.791160 -0.945375 0.593936 8 1 0 -0.620366 -0.389107 1.545598 9 1 0 -1.533269 -1.760900 0.736801 10 6 0 0.371736 -1.286567 -0.141387 11 1 0 0.338603 -2.174871 -0.790230 12 6 0 1.442340 -0.402556 -0.285490 13 1 0 2.173709 -0.667217 -1.075261 14 6 0 1.621062 0.781698 0.358218 15 1 0 0.979472 1.214119 1.133428 16 1 0 2.411376 1.462103 0.012750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9702292 3.4446169 2.3864352 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 142.4759259805 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.003262 -0.003768 -0.023925 Ang= 2.80 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) = 0.135725888156 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0063 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 0.002007310 -0.005062402 0.003299441 2 1 0.001241381 0.000192122 0.002549022 3 1 0.001067806 -0.000169928 0.002554431 4 6 -0.005966005 0.012560698 -0.022533192 5 1 0.008411372 -0.002575286 0.010773988 6 1 -0.000469365 -0.002458282 0.011698126 7 6 -0.002166401 0.005564336 -0.001153449 8 1 -0.000823778 -0.001667159 -0.002986689 9 1 -0.001239724 0.000199899 0.000403077 10 6 0.001046742 -0.003464557 0.000138021 11 1 0.000082040 -0.000131550 -0.002335262 12 6 -0.007371789 0.001609042 -0.004415909 13 1 -0.000220006 0.000600016 -0.003288449 14 6 0.006944745 -0.004988143 0.022160684 15 1 -0.003088257 -0.001473123 -0.013961432 16 1 0.000543927 0.001264315 -0.002902408 ------------------------------------------------------------------- Cartesian Forces: Max 0.022533192 RMS 0.006507210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004152533 RMS 0.001398996 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 --- -0.01357 0.00132 0.00413 0.00616 0.00928 Eigenvalues --- 0.01366 0.01422 0.01560 0.01598 0.01940 Eigenvalues --- 0.02142 0.02162 0.02407 0.02566 0.02719 Eigenvalues --- 0.03140 0.03313 0.03632 0.03785 0.04290 Eigenvalues --- 0.04722 0.04847 0.05439 0.06451 0.07319 Eigenvalues --- 0.08499 0.10022 0.10477 0.27729 0.31086 Eigenvalues --- 0.31253 0.32491 0.34633 0.35451 0.36485 Eigenvalues --- 0.37227 0.37598 0.37898 0.45402 0.51593 Eigenvalues --- 0.60080 0.679321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D66 R4 D75 D69 1 0.45731 -0.26910 0.25656 0.23095 -0.21673 D6 D72 A42 D28 D52 1 -0.21383 -0.19360 0.18806 0.15506 0.14749 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00507 -0.01003 -0.00865 -0.01357 2 R2 0.01120 -0.01900 0.00207 0.00132 3 R3 0.03606 -0.06259 0.00150 0.00413 4 R4 -0.17343 0.25656 -0.00035 0.00616 5 R5 0.15367 -0.03501 -0.00319 0.00928 6 R6 0.19644 0.02949 0.00037 0.01366 7 R7 0.00017 -0.00296 0.00252 0.01422 8 R8 -0.01569 0.00228 -0.00104 0.01560 9 R9 0.05936 0.45731 -0.00218 0.01598 10 R10 0.04225 0.14466 0.00075 0.01940 11 R11 0.30131 0.03143 -0.00188 0.02142 12 R12 0.00302 -0.00890 -0.00177 0.02162 13 R13 0.00187 -0.00408 -0.00088 0.02407 14 R14 0.04356 -0.06408 0.00287 0.02566 15 R15 -0.00404 0.00369 0.00525 0.02719 16 R16 -0.02046 0.05088 0.00095 0.03140 17 R17 -0.00232 0.00239 0.00052 0.03313 18 R18 0.02118 -0.04337 0.00060 0.03632 19 R19 -0.00120 -0.00231 0.00181 0.03785 20 R20 -0.00080 -0.00367 0.00088 0.04290 21 A1 -0.05325 0.03165 0.00056 0.04722 22 A2 -0.03458 0.04374 -0.00174 0.04847 23 A3 0.08556 -0.06575 -0.00064 0.05439 24 A4 -0.02230 0.03237 0.00571 0.06451 25 A5 0.08652 -0.05714 0.00183 0.07319 26 A6 -0.02791 -0.01683 0.00657 0.08499 27 A7 -0.07812 0.05616 -0.00130 0.10022 28 A8 -0.05841 0.05053 -0.00158 0.10477 29 A9 -0.00184 0.03558 0.00022 0.27729 30 A10 0.00299 -0.01592 -0.00055 0.31086 31 A11 -0.00674 -0.01921 0.00005 0.31253 32 A12 0.00284 -0.06877 0.00001 0.32491 33 A13 0.02512 -0.02526 -0.00033 0.34633 34 A14 -0.00594 -0.11210 0.00112 0.35451 35 A15 -0.02289 -0.00565 0.00028 0.36485 36 A16 -0.05047 0.12077 -0.00010 0.37227 37 A17 0.07666 -0.08220 0.00101 0.37598 38 A18 -0.02097 -0.03448 0.00044 0.37898 39 A19 0.09455 -0.01989 0.00033 0.45402 40 A20 -0.02233 0.01016 -0.00348 0.51593 41 A21 -0.05991 0.07102 0.00275 0.60080 42 A22 -0.03585 0.02385 0.00264 0.67932 43 A23 -0.06817 0.06543 0.000001000.00000 44 A24 -0.06776 0.03995 0.000001000.00000 45 A25 0.06373 -0.04819 0.000001000.00000 46 A26 -0.02080 0.03941 0.000001000.00000 47 A27 -0.01879 -0.01377 0.000001000.00000 48 A28 0.01433 0.04361 0.000001000.00000 49 A29 -0.00053 -0.02397 0.000001000.00000 50 A30 -0.02578 -0.06192 0.000001000.00000 51 A31 0.11724 0.04131 0.000001000.00000 52 A32 -0.08547 0.06088 0.000001000.00000 53 A33 0.01540 -0.01742 0.000001000.00000 54 A34 0.01197 0.02054 0.000001000.00000 55 A35 -0.02822 -0.00125 0.000001000.00000 56 A36 0.04993 -0.05342 0.000001000.00000 57 A37 -0.02776 -0.14595 0.000001000.00000 58 A38 0.00661 0.09150 0.000001000.00000 59 A39 0.00813 -0.05092 0.000001000.00000 60 A40 -0.01266 0.01737 0.000001000.00000 61 A41 0.00884 0.01783 0.000001000.00000 62 A42 0.05293 0.18806 0.000001000.00000 63 D1 0.12163 -0.08988 0.000001000.00000 64 D2 -0.00313 0.03660 0.000001000.00000 65 D3 -0.08738 0.11988 0.000001000.00000 66 D4 0.04495 -0.01353 0.000001000.00000 67 D5 0.14980 -0.03511 0.000001000.00000 68 D6 0.16376 -0.21383 0.000001000.00000 69 D7 0.17505 -0.06442 0.000001000.00000 70 D8 0.00404 0.09803 0.000001000.00000 71 D9 0.01800 -0.08069 0.000001000.00000 72 D10 0.02930 0.06871 0.000001000.00000 73 D11 0.08038 0.03294 0.000001000.00000 74 D12 0.09434 -0.14578 0.000001000.00000 75 D13 0.10563 0.00363 0.000001000.00000 76 D14 -0.03677 0.00292 0.000001000.00000 77 D15 -0.03711 -0.03328 0.000001000.00000 78 D16 -0.04091 -0.03275 0.000001000.00000 79 D17 -0.03706 0.01036 0.000001000.00000 80 D18 -0.03740 -0.02584 0.000001000.00000 81 D19 -0.04120 -0.02530 0.000001000.00000 82 D20 -0.04567 0.01481 0.000001000.00000 83 D21 -0.04601 -0.02139 0.000001000.00000 84 D22 -0.04981 -0.02086 0.000001000.00000 85 D23 0.04057 -0.07039 0.000001000.00000 86 D24 -0.08227 0.02349 0.000001000.00000 87 D25 -0.12365 0.02522 0.000001000.00000 88 D26 -0.10632 -0.00899 0.000001000.00000 89 D27 0.07802 0.00238 0.000001000.00000 90 D28 0.06531 0.15506 0.000001000.00000 91 D29 0.07276 0.03718 0.000001000.00000 92 D30 -0.02120 0.07745 0.000001000.00000 93 D31 -0.00853 -0.07714 0.000001000.00000 94 D32 -0.03527 -0.01537 0.000001000.00000 95 D33 -0.16444 -0.02507 0.000001000.00000 96 D34 -0.15027 -0.08860 0.000001000.00000 97 D35 -0.14672 -0.00828 0.000001000.00000 98 D36 -0.15980 0.00549 0.000001000.00000 99 D37 -0.14563 -0.05805 0.000001000.00000 100 D38 -0.14209 0.02228 0.000001000.00000 101 D39 -0.17007 -0.00905 0.000001000.00000 102 D40 -0.15589 -0.07258 0.000001000.00000 103 D41 -0.15235 0.00774 0.000001000.00000 104 D42 -0.20052 -0.06293 0.000001000.00000 105 D43 -0.05946 -0.05848 0.000001000.00000 106 D44 -0.01258 -0.09832 0.000001000.00000 107 D45 -0.12507 -0.10389 0.000001000.00000 108 D46 -0.00323 0.06224 0.000001000.00000 109 D47 0.13674 -0.05793 0.000001000.00000 110 D48 -0.02846 0.04344 0.000001000.00000 111 D49 -0.05344 0.06905 0.000001000.00000 112 D50 -0.10073 0.09522 0.000001000.00000 113 D51 -0.15169 0.12188 0.000001000.00000 114 D52 -0.17667 0.14749 0.000001000.00000 115 D53 0.04102 -0.02638 0.000001000.00000 116 D54 -0.00994 0.00028 0.000001000.00000 117 D55 -0.03491 0.02588 0.000001000.00000 118 D56 0.06213 0.02315 0.000001000.00000 119 D57 -0.06537 0.01850 0.000001000.00000 120 D58 -0.07776 0.04198 0.000001000.00000 121 D59 0.15325 -0.04731 0.000001000.00000 122 D60 0.02575 -0.05195 0.000001000.00000 123 D61 0.01337 -0.02847 0.000001000.00000 124 D62 0.12596 -0.02044 0.000001000.00000 125 D63 -0.00154 -0.02508 0.000001000.00000 126 D64 -0.01392 -0.00160 0.000001000.00000 127 D65 -0.01454 -0.04377 0.000001000.00000 128 D66 -0.00945 -0.26910 0.000001000.00000 129 D67 -0.05034 -0.12381 0.000001000.00000 130 D68 0.12039 0.00860 0.000001000.00000 131 D69 0.12548 -0.21673 0.000001000.00000 132 D70 0.08459 -0.07144 0.000001000.00000 133 D71 0.10995 0.03172 0.000001000.00000 134 D72 0.11504 -0.19360 0.000001000.00000 135 D73 0.07416 -0.04832 0.000001000.00000 136 D74 0.09428 0.03070 0.000001000.00000 137 D75 0.05333 0.23095 0.000001000.00000 138 D76 0.09084 0.09273 0.000001000.00000 RFO step: Lambda0=4.206487313D-03 Lambda=-4.98141564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.02775313 RMS(Int)= 0.00075643 Iteration 2 RMS(Cart)= 0.00064177 RMS(Int)= 0.00041385 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00041385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11128 -0.00034 0.00000 -0.00410 -0.00387 2.10741 R2 2.10332 0.00029 0.00000 -0.00205 -0.00199 2.10132 R3 2.64764 0.00210 0.00000 -0.00864 -0.00837 2.63926 R4 3.17648 0.00214 0.00000 0.11306 0.11242 3.28889 R5 4.67771 0.00217 0.00000 0.05817 0.05822 4.73593 R6 4.82363 0.00187 0.00000 0.00363 0.00373 4.82736 R7 2.07345 0.00117 0.00000 -0.00192 -0.00155 2.07190 R8 2.06299 0.00040 0.00000 0.00329 0.00331 2.06630 R9 4.96425 -0.00415 0.00000 0.12266 0.12266 5.08691 R10 3.67606 0.00328 0.00000 0.15274 0.15302 3.82908 R11 5.20775 0.00341 0.00000 0.06530 0.06513 5.27288 R12 2.10793 -0.00051 0.00000 -0.00318 -0.00302 2.10490 R13 2.10110 0.00001 0.00000 -0.00253 -0.00253 2.09857 R14 2.67878 -0.00303 0.00000 -0.02744 -0.02747 2.65130 R15 2.07971 -0.00024 0.00000 0.00102 0.00102 2.08073 R16 2.63780 0.00126 0.00000 0.01162 0.01148 2.64928 R17 2.09469 0.00014 0.00000 -0.00058 -0.00058 2.09411 R18 2.56944 0.00307 0.00000 -0.00525 -0.00543 2.56401 R19 2.06972 0.00044 0.00000 0.00507 0.00494 2.07467 R20 2.07603 0.00073 0.00000 -0.00114 -0.00114 2.07489 A1 1.94039 0.00012 0.00000 0.00423 0.00349 1.94388 A2 2.01099 -0.00045 0.00000 0.02339 0.02281 2.03380 A3 1.72336 0.00109 0.00000 -0.01942 -0.01910 1.70426 A4 2.02876 -0.00004 0.00000 0.01147 0.01158 2.04034 A5 1.83889 -0.00020 0.00000 -0.01418 -0.01444 1.82445 A6 1.88542 -0.00033 0.00000 -0.01660 -0.01656 1.86886 A7 1.09534 -0.00031 0.00000 0.00347 0.00314 1.09848 A8 1.26031 -0.00030 0.00000 0.02423 0.02412 1.28443 A9 2.05861 0.00002 0.00000 0.01981 0.01998 2.07859 A10 2.17580 -0.00106 0.00000 -0.03282 -0.03319 2.14261 A11 1.85618 0.00020 0.00000 -0.01340 -0.01401 1.84218 A12 1.99753 0.00236 0.00000 0.01773 0.01796 2.01550 A13 1.43634 0.00225 0.00000 0.05504 0.05462 1.49096 A14 1.12089 0.00175 0.00000 -0.02673 -0.02683 1.09405 A15 1.62881 -0.00217 0.00000 -0.06558 -0.06471 1.56411 A16 1.54786 -0.00124 0.00000 0.02855 0.02863 1.57650 A17 1.77867 -0.00014 0.00000 -0.02336 -0.02327 1.75540 A18 1.84750 -0.00002 0.00000 -0.02106 -0.02089 1.82661 A19 1.82174 0.00090 0.00000 -0.01107 -0.01115 1.81059 A20 1.93730 -0.00016 0.00000 0.00615 0.00521 1.94251 A21 2.02303 0.00044 0.00000 0.02223 0.02209 2.04512 A22 2.02379 -0.00086 0.00000 0.01439 0.01396 2.03775 A23 1.05432 0.00067 0.00000 0.00511 0.00509 1.05941 A24 1.07080 0.00018 0.00000 0.02839 0.02829 1.09908 A25 1.60020 0.00096 0.00000 0.00622 0.00649 1.60669 A26 1.84789 -0.00090 0.00000 -0.00406 -0.00450 1.84338 A27 2.06622 0.00026 0.00000 0.00501 0.00506 2.07128 A28 2.12977 0.00000 0.00000 0.01096 0.01070 2.14047 A29 2.06395 -0.00022 0.00000 -0.00944 -0.00974 2.05421 A30 1.66652 0.00031 0.00000 -0.01977 -0.01976 1.64676 A31 1.98402 0.00068 0.00000 0.05326 0.05324 2.03726 A32 1.03205 -0.00119 0.00000 -0.00022 -0.00022 1.03183 A33 2.01352 0.00031 0.00000 -0.00377 -0.00365 2.00987 A34 2.21872 -0.00134 0.00000 0.00171 0.00148 2.22020 A35 2.04715 0.00104 0.00000 0.00448 0.00420 2.05135 A36 1.55661 0.00140 0.00000 0.00461 0.00446 1.56106 A37 1.04964 0.00170 0.00000 -0.04535 -0.04560 1.00404 A38 2.05108 0.00069 0.00000 0.06380 0.06299 2.11407 A39 2.21675 0.00115 0.00000 -0.01394 -0.01460 2.20215 A40 2.07729 -0.00061 0.00000 0.01129 0.00978 2.08707 A41 1.98173 -0.00005 0.00000 0.00601 0.00779 1.98952 A42 2.15449 -0.00197 0.00000 0.05940 0.05897 2.21346 D1 2.42535 -0.00009 0.00000 -0.02377 -0.02449 2.40085 D2 -1.50240 -0.00049 0.00000 0.02172 0.02167 -1.48072 D3 -2.28910 -0.00026 0.00000 0.05271 0.05247 -2.23663 D4 1.64730 0.00035 0.00000 0.00095 0.00066 1.64796 D5 0.82299 -0.00257 0.00000 -0.05118 -0.05160 0.77139 D6 -2.67666 0.00237 0.00000 -0.03095 -0.03118 -2.70784 D7 2.39131 0.00017 0.00000 0.01185 0.01101 2.40232 D8 3.13794 -0.00294 0.00000 -0.00620 -0.00610 3.13184 D9 -0.36172 0.00200 0.00000 0.01402 0.01432 -0.34739 D10 -1.57693 -0.00020 0.00000 0.05683 0.05652 -1.52041 D11 -1.08404 -0.00346 0.00000 -0.02929 -0.02945 -1.11349 D12 1.69949 0.00148 0.00000 -0.00906 -0.00902 1.69046 D13 0.48427 -0.00072 0.00000 0.03374 0.03317 0.51744 D14 -1.31342 0.00087 0.00000 -0.04016 -0.04022 -1.35363 D15 0.71367 0.00063 0.00000 -0.05106 -0.05117 0.66249 D16 2.85785 0.00009 0.00000 -0.05040 -0.05060 2.80725 D17 2.96414 0.00040 0.00000 -0.03325 -0.03302 2.93112 D18 -1.29196 0.00016 0.00000 -0.04414 -0.04398 -1.33595 D19 0.85222 -0.00039 0.00000 -0.04348 -0.04341 0.80881 D20 0.78493 0.00075 0.00000 -0.02926 -0.02946 0.75547 D21 2.81201 0.00051 0.00000 -0.04015 -0.04042 2.77159 D22 -1.32699 -0.00003 0.00000 -0.03949 -0.03984 -1.36684 D23 -0.96400 0.00055 0.00000 -0.05323 -0.05343 -1.01743 D24 0.58729 -0.00015 0.00000 -0.01314 -0.01401 0.57327 D25 2.71184 -0.00050 0.00000 -0.01972 -0.02009 2.69175 D26 -1.47608 -0.00058 0.00000 -0.02837 -0.02906 -1.50514 D27 1.75101 0.00083 0.00000 0.02542 0.02575 1.77676 D28 -1.06838 -0.00297 0.00000 0.01765 0.01725 -1.05114 D29 -0.07229 -0.00055 0.00000 0.01241 0.01189 -0.06041 D30 -1.10300 -0.00153 0.00000 0.01128 0.01083 -1.09217 D31 1.69159 0.00286 0.00000 0.03171 0.03142 1.72301 D32 0.51396 0.00038 0.00000 -0.00920 -0.00893 0.50504 D33 0.45650 -0.00016 0.00000 -0.04553 -0.04573 0.41077 D34 -1.89294 0.00050 0.00000 -0.05031 -0.05070 -1.94365 D35 2.59734 0.00021 0.00000 -0.00927 -0.00826 2.58908 D36 2.49766 0.00045 0.00000 -0.01052 -0.01079 2.48687 D37 0.14822 0.00111 0.00000 -0.01530 -0.01576 0.13245 D38 -1.64469 0.00081 0.00000 0.02574 0.02668 -1.61801 D39 -1.65711 0.00101 0.00000 -0.01286 -0.01329 -1.67040 D40 2.27662 0.00167 0.00000 -0.01764 -0.01826 2.25837 D41 0.48372 0.00138 0.00000 0.02340 0.02419 0.50791 D42 0.20722 0.00116 0.00000 -0.02154 -0.02184 0.18538 D43 0.62219 0.00103 0.00000 -0.01137 -0.01167 0.61052 D44 2.73054 0.00182 0.00000 -0.00706 -0.00744 2.72309 D45 -1.65483 0.00243 0.00000 -0.02746 -0.02775 -1.68258 D46 -1.44149 -0.00064 0.00000 0.03119 0.03062 -1.41086 D47 2.48472 0.00037 0.00000 -0.02010 -0.02113 2.46359 D48 -1.67972 -0.00098 0.00000 -0.00492 -0.00511 -1.68483 D49 1.22779 -0.00081 0.00000 0.02616 0.02591 1.25370 D50 -2.30954 -0.00035 0.00000 0.04457 0.04473 -2.26481 D51 2.66290 -0.00157 0.00000 0.01979 0.01993 2.68283 D52 -0.71278 -0.00140 0.00000 0.05087 0.05095 -0.66183 D53 1.65569 0.00036 0.00000 -0.00588 -0.00625 1.64944 D54 0.34494 -0.00086 0.00000 -0.03066 -0.03105 0.31389 D55 -3.03074 -0.00069 0.00000 0.00042 -0.00003 -3.03077 D56 0.34762 0.00006 0.00000 0.02153 0.02136 0.36898 D57 -1.73754 -0.00104 0.00000 -0.02750 -0.02766 -1.76520 D58 1.30735 -0.00069 0.00000 0.00360 0.00322 1.31057 D59 -0.80070 0.00036 0.00000 -0.01004 -0.00995 -0.81065 D60 -2.88586 -0.00074 0.00000 -0.05907 -0.05896 -2.94483 D61 0.15903 -0.00040 0.00000 -0.02797 -0.02808 0.13094 D62 2.10709 0.00059 0.00000 0.02286 0.02266 2.12975 D63 0.02193 -0.00051 0.00000 -0.02617 -0.02636 -0.00442 D64 3.06682 -0.00017 0.00000 0.00492 0.00453 3.07135 D65 0.42688 0.00054 0.00000 -0.01130 -0.01135 0.41553 D66 1.31063 0.00358 0.00000 -0.06158 -0.06156 1.24907 D67 -1.69141 -0.00098 0.00000 -0.09367 -0.09358 -1.78499 D68 -0.82579 0.00007 0.00000 0.02070 0.02067 -0.80512 D69 0.05795 0.00311 0.00000 -0.02959 -0.02953 0.02842 D70 -2.94409 -0.00145 0.00000 -0.06168 -0.06155 -3.00564 D71 2.21747 0.00038 0.00000 0.05192 0.05182 2.26928 D72 3.10122 0.00342 0.00000 0.00163 0.00161 3.10283 D73 0.09917 -0.00113 0.00000 -0.03046 -0.03041 0.06876 D74 -0.09908 -0.00061 0.00000 0.00977 0.00998 -0.08910 D75 -1.19946 -0.00363 0.00000 0.03957 0.03978 -1.15968 D76 1.80906 0.00068 0.00000 0.07064 0.07051 1.87957 Item Value Threshold Converged? Maximum Force 0.004153 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.118925 0.001800 NO RMS Displacement 0.027750 0.001200 NO Predicted change in Energy=-3.894516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883005 -1.155818 0.619198 2 1 0 -1.301790 -2.103351 0.708804 3 1 0 -2.834536 -1.208276 1.192189 4 6 0 -1.155657 0.033048 0.709520 5 1 0 -0.207261 0.120379 0.166372 6 1 0 -1.603694 0.978043 1.028659 7 6 0 -2.364072 -1.335595 -1.043713 8 1 0 -1.420520 -1.048975 -1.561650 9 1 0 -2.574551 -2.419795 -1.159703 10 6 0 -3.455454 -0.463183 -1.171054 11 1 0 -4.473103 -0.872606 -1.075479 12 6 0 -3.312036 0.931388 -1.177036 13 1 0 -4.257406 1.502563 -1.087379 14 6 0 -2.153511 1.636934 -1.208304 15 1 0 -1.140336 1.217169 -1.259168 16 1 0 -2.179166 2.727085 -1.079937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115195 0.000000 3 H 1.111972 1.839601 0.000000 4 C 1.396637 2.141391 2.143009 0.000000 5 H 2.154495 2.537164 3.117724 1.096400 0.000000 6 H 2.190670 3.112626 2.514300 1.093436 1.851797 7 C 1.740407 2.188425 2.288406 2.531260 2.869843 8 H 2.231906 2.506146 3.099750 2.529652 2.413596 9 H 2.289183 2.282844 2.658339 3.394656 3.716857 10 C 2.481398 3.295798 2.554529 3.011954 3.560900 11 H 3.108174 3.841305 2.817782 3.874517 4.552540 12 C 3.102421 4.099649 3.227909 3.002679 3.478809 13 H 3.951857 4.996454 3.817019 3.874167 4.459372 14 C 3.348492 4.288410 3.784360 2.691879 2.824458 15 H 3.116229 3.863267 3.842167 2.297414 2.026264 16 H 4.248730 5.225179 4.591202 3.392281 3.498088 6 7 8 9 10 6 H 0.000000 7 C 3.197784 0.000000 8 H 3.294245 1.113868 0.000000 9 H 4.156536 1.110515 1.836436 0.000000 10 C 3.216346 1.403009 2.153294 2.145798 0.000000 11 H 4.010711 2.159486 3.096083 2.450589 1.101078 12 C 2.790287 2.460818 2.765429 3.431415 1.401939 13 H 3.434373 3.412003 3.844893 4.268738 2.124685 14 C 2.395921 2.984519 2.806463 4.078809 2.471221 15 H 2.346494 2.839112 2.303347 3.910802 2.862013 16 H 2.799374 4.067048 3.881523 5.162661 3.437299 11 12 13 14 15 11 H 0.000000 12 C 2.147739 0.000000 13 H 2.384973 1.108153 0.000000 14 C 3.419933 1.356817 2.111647 0.000000 15 H 3.938050 2.191962 3.134818 1.097867 0.000000 16 H 4.268483 2.125406 2.412176 1.097983 1.841504 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 -1.587459 0.165603 -0.368239 2 1 0 -2.591275 0.038396 0.100622 3 1 0 -1.562138 -0.262472 -1.394198 4 6 0 -0.965079 1.402240 -0.183933 5 1 0 -0.976605 1.861794 0.811441 6 1 0 -0.214893 1.795982 -0.875159 7 6 0 -0.727508 -0.990008 0.608522 8 1 0 -0.592992 -0.404848 1.546709 9 1 0 -1.445260 -1.824940 0.753312 10 6 0 0.423873 -1.270022 -0.142710 11 1 0 0.429385 -2.161698 -0.788663 12 6 0 1.470904 -0.349946 -0.293107 13 1 0 2.224010 -0.614804 -1.061666 14 6 0 1.614538 0.840565 0.341722 15 1 0 0.936317 1.257920 1.097463 16 1 0 2.417832 1.524078 0.036609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9283741 3.3579007 2.3372662 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 141.9193148201 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.001117 -0.001851 -0.020987 Ang= -2.42 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) = 0.135028894695 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0063 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 0.009338913 0.002527816 0.010941522 2 1 0.000701331 0.000831285 -0.000088438 3 1 0.001272123 0.000131300 0.000824167 4 6 -0.012138946 0.000767880 -0.018016709 5 1 0.006334045 -0.001974486 0.009425043 6 1 0.001092924 -0.001418489 0.008950765 7 6 -0.002745411 0.003454396 -0.007235261 8 1 -0.000909592 -0.000987580 -0.001070260 9 1 -0.000975965 0.000416151 0.001554744 10 6 0.001331259 -0.006101317 0.000360238 11 1 -0.000027840 -0.000152319 -0.001326009 12 6 -0.002910042 0.007956866 -0.004848106 13 1 -0.000089991 0.000520721 -0.002151122 14 6 0.002805290 -0.005935928 0.015335822 15 1 -0.003691707 -0.000830633 -0.010972553 16 1 0.000613609 0.000794338 -0.001683843 ------------------------------------------------------------------- Cartesian Forces: Max 0.018016709 RMS 0.005667539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007427648 RMS 0.001383999 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 --- -0.01893 0.00148 0.00422 0.00612 0.00943 Eigenvalues --- 0.01367 0.01446 0.01546 0.01578 0.02015 Eigenvalues --- 0.02116 0.02142 0.02408 0.02615 0.02631 Eigenvalues --- 0.03145 0.03363 0.03631 0.03790 0.04295 Eigenvalues --- 0.04749 0.04842 0.05439 0.06340 0.07300 Eigenvalues --- 0.08372 0.10044 0.10456 0.27183 0.31028 Eigenvalues --- 0.31199 0.32397 0.34645 0.35492 0.36486 Eigenvalues --- 0.37224 0.37584 0.37898 0.45299 0.51539 Eigenvalues --- 0.60127 0.678351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D66 R10 D6 1 0.43382 0.32800 -0.22926 0.21021 -0.20917 D75 D69 D52 A42 D72 1 0.18598 -0.17465 0.16361 0.15903 -0.15073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00410 -0.01492 -0.00050 -0.01893 2 R2 0.01151 -0.02609 0.00350 0.00148 3 R3 0.03556 -0.10319 -0.00219 0.00422 4 R4 -0.15819 0.32800 -0.00060 0.00612 5 R5 0.15780 -0.00478 -0.00370 0.00943 6 R6 0.19580 0.05570 0.00107 0.01367 7 R7 0.00042 0.00298 0.00304 0.01446 8 R8 -0.01485 -0.00164 -0.00238 0.01546 9 R9 0.06776 0.43382 0.00001 0.01578 10 R10 0.06157 0.21021 0.00259 0.02015 11 R11 0.30285 0.08765 -0.00203 0.02116 12 R12 0.00239 -0.01412 -0.00090 0.02142 13 R13 0.00148 -0.00813 -0.00309 0.02408 14 R14 0.04036 -0.07248 0.00299 0.02615 15 R15 -0.00394 0.00383 -0.00070 0.02631 16 R16 -0.01831 0.06796 0.00006 0.03145 17 R17 -0.00245 0.00048 -0.00047 0.03363 18 R18 0.02201 -0.05499 0.00010 0.03631 19 R19 -0.00061 -0.00873 0.00121 0.03790 20 R20 -0.00095 -0.00244 0.00098 0.04295 21 A1 -0.04832 0.03603 0.00004 0.04749 22 A2 -0.03038 0.06112 -0.00217 0.04842 23 A3 0.08300 -0.07966 -0.00061 0.05439 24 A4 -0.01786 0.03412 0.00601 0.06340 25 A5 0.08315 -0.07228 0.00163 0.07300 26 A6 -0.03141 -0.02770 0.00570 0.08372 27 A7 -0.07721 0.06745 -0.00141 0.10044 28 A8 -0.05631 0.06333 -0.00142 0.10456 29 A9 -0.00016 0.03848 -0.00077 0.27183 30 A10 -0.00058 0.02290 -0.00111 0.31028 31 A11 -0.00891 -0.00064 0.00110 0.31199 32 A12 0.00545 -0.08845 -0.00075 0.32397 33 A13 0.03099 -0.00958 -0.00156 0.34645 34 A14 -0.00739 -0.09456 0.00104 0.35492 35 A15 -0.03102 -0.02095 -0.00161 0.36486 36 A16 -0.04903 0.09618 0.00013 0.37224 37 A17 0.07121 -0.08598 0.00124 0.37584 38 A18 -0.02281 -0.05805 0.00024 0.37898 39 A19 0.09101 -0.02405 -0.00876 0.45299 40 A20 -0.01847 0.01781 -0.00352 0.51539 41 A21 -0.05237 0.06637 -0.00162 0.60127 42 A22 -0.03234 0.03656 -0.00046 0.67835 43 A23 -0.06538 0.06905 0.000001000.00000 44 A24 -0.06504 0.04589 0.000001000.00000 45 A25 0.06594 -0.03807 0.000001000.00000 46 A26 -0.02122 0.03720 0.000001000.00000 47 A27 -0.01956 -0.00883 0.000001000.00000 48 A28 0.01803 0.04387 0.000001000.00000 49 A29 -0.00212 -0.02724 0.000001000.00000 50 A30 -0.02749 -0.06438 0.000001000.00000 51 A31 0.12244 0.05256 0.000001000.00000 52 A32 -0.08444 0.04810 0.000001000.00000 53 A33 0.01535 -0.01047 0.000001000.00000 54 A34 0.01084 0.00439 0.000001000.00000 55 A35 -0.02665 0.00736 0.000001000.00000 56 A36 0.04882 -0.04217 0.000001000.00000 57 A37 -0.03144 -0.12214 0.000001000.00000 58 A38 0.01289 0.08229 0.000001000.00000 59 A39 0.00611 -0.04250 0.000001000.00000 60 A40 -0.01353 0.02053 0.000001000.00000 61 A41 0.01104 0.01306 0.000001000.00000 62 A42 0.05506 0.15903 0.000001000.00000 63 D1 0.11866 -0.11952 0.000001000.00000 64 D2 -0.00043 0.04566 0.000001000.00000 65 D3 -0.08298 0.14422 0.000001000.00000 66 D4 0.04244 -0.03408 0.000001000.00000 67 D5 0.14291 -0.09732 0.000001000.00000 68 D6 0.16054 -0.20917 0.000001000.00000 69 D7 0.17452 -0.09704 0.000001000.00000 70 D8 0.00383 0.07886 0.000001000.00000 71 D9 0.02145 -0.03299 0.000001000.00000 72 D10 0.03543 0.07915 0.000001000.00000 73 D11 0.07615 -0.01261 0.000001000.00000 74 D12 0.09377 -0.12446 0.000001000.00000 75 D13 0.10775 -0.01233 0.000001000.00000 76 D14 -0.04098 -0.00382 0.000001000.00000 77 D15 -0.04161 -0.03632 0.000001000.00000 78 D16 -0.04596 -0.03297 0.000001000.00000 79 D17 -0.04025 0.00452 0.000001000.00000 80 D18 -0.04088 -0.02798 0.000001000.00000 81 D19 -0.04524 -0.02462 0.000001000.00000 82 D20 -0.04872 0.01910 0.000001000.00000 83 D21 -0.04935 -0.01340 0.000001000.00000 84 D22 -0.05370 -0.01004 0.000001000.00000 85 D23 0.03349 -0.08923 0.000001000.00000 86 D24 -0.08126 0.03051 0.000001000.00000 87 D25 -0.12430 0.02988 0.000001000.00000 88 D26 -0.10825 -0.00450 0.000001000.00000 89 D27 0.07567 0.02163 0.000001000.00000 90 D28 0.06035 0.10653 0.000001000.00000 91 D29 0.06869 0.02503 0.000001000.00000 92 D30 -0.02061 0.04880 0.000001000.00000 93 D31 -0.00452 -0.03753 0.000001000.00000 94 D32 -0.03646 -0.02304 0.000001000.00000 95 D33 -0.16998 -0.01425 0.000001000.00000 96 D34 -0.15427 -0.07427 0.000001000.00000 97 D35 -0.14588 0.01399 0.000001000.00000 98 D36 -0.16222 0.02310 0.000001000.00000 99 D37 -0.14651 -0.03692 0.000001000.00000 100 D38 -0.13812 0.05134 0.000001000.00000 101 D39 -0.17300 -0.03750 0.000001000.00000 102 D40 -0.15729 -0.09752 0.000001000.00000 103 D41 -0.14890 -0.00926 0.000001000.00000 104 D42 -0.20225 -0.03863 0.000001000.00000 105 D43 -0.05996 -0.07988 0.000001000.00000 106 D44 -0.01118 -0.11249 0.000001000.00000 107 D45 -0.12940 -0.11185 0.000001000.00000 108 D46 -0.00068 0.08214 0.000001000.00000 109 D47 0.13395 -0.07465 0.000001000.00000 110 D48 -0.03073 0.03183 0.000001000.00000 111 D49 -0.05243 0.07394 0.000001000.00000 112 D50 -0.09618 0.10866 0.000001000.00000 113 D51 -0.15118 0.12150 0.000001000.00000 114 D52 -0.17287 0.16361 0.000001000.00000 115 D53 0.04076 -0.04995 0.000001000.00000 116 D54 -0.01424 -0.03711 0.000001000.00000 117 D55 -0.03593 0.00500 0.000001000.00000 118 D56 0.06234 0.02200 0.000001000.00000 119 D57 -0.07032 0.00338 0.000001000.00000 120 D58 -0.07980 0.02740 0.000001000.00000 121 D59 0.15118 -0.05569 0.000001000.00000 122 D60 0.01852 -0.07431 0.000001000.00000 123 D61 0.00904 -0.05030 0.000001000.00000 124 D62 0.12773 -0.01205 0.000001000.00000 125 D63 -0.00493 -0.03067 0.000001000.00000 126 D64 -0.01440 -0.00665 0.000001000.00000 127 D65 -0.01554 -0.04358 0.000001000.00000 128 D66 -0.01542 -0.22926 0.000001000.00000 129 D67 -0.05975 -0.12273 0.000001000.00000 130 D68 0.12375 0.01102 0.000001000.00000 131 D69 0.12388 -0.17465 0.000001000.00000 132 D70 0.07954 -0.06813 0.000001000.00000 133 D71 0.11550 0.03495 0.000001000.00000 134 D72 0.11563 -0.15073 0.000001000.00000 135 D73 0.07129 -0.04420 0.000001000.00000 136 D74 0.09575 0.01896 0.000001000.00000 137 D75 0.05807 0.18598 0.000001000.00000 138 D76 0.09895 0.08523 0.000001000.00000 RFO step: Lambda0=1.305567966D-05 Lambda=-6.12524792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.02325544 RMS(Int)= 0.00088233 Iteration 2 RMS(Cart)= 0.00067659 RMS(Int)= 0.00061028 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00061028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10741 -0.00108 0.00000 -0.00564 -0.00530 2.10211 R2 2.10132 -0.00064 0.00000 -0.00164 -0.00167 2.09966 R3 2.63926 -0.00743 0.00000 -0.02670 -0.02647 2.61279 R4 3.28889 0.00435 0.00000 0.09214 0.09151 3.38040 R5 4.73593 0.00178 0.00000 0.09847 0.09837 4.83430 R6 4.82736 0.00233 0.00000 -0.00895 -0.00896 4.81840 R7 2.07190 0.00041 0.00000 0.00813 0.00833 2.08023 R8 2.06630 0.00028 0.00000 -0.00082 -0.00068 2.06562 R9 5.08691 -0.00190 0.00000 -0.05193 -0.05190 5.03502 R10 3.82908 0.00335 0.00000 0.14935 0.14963 3.97871 R11 5.27288 0.00235 0.00000 0.12044 0.12038 5.39326 R12 2.10490 -0.00100 0.00000 -0.00512 -0.00483 2.10007 R13 2.09857 -0.00038 0.00000 -0.00549 -0.00549 2.09308 R14 2.65130 -0.00289 0.00000 -0.00933 -0.00949 2.64181 R15 2.08073 -0.00003 0.00000 -0.00012 -0.00012 2.08062 R16 2.64928 0.00388 0.00000 0.01085 0.01063 2.65991 R17 2.09411 0.00017 0.00000 -0.00272 -0.00272 2.09139 R18 2.56401 -0.00163 0.00000 -0.00192 -0.00192 2.56209 R19 2.07467 -0.00065 0.00000 -0.00171 -0.00166 2.07300 R20 2.07489 0.00058 0.00000 0.00106 0.00106 2.07594 A1 1.94388 0.00068 0.00000 0.00252 0.00190 1.94579 A2 2.03380 -0.00045 0.00000 0.03228 0.03166 2.06546 A3 1.70426 0.00037 0.00000 -0.01562 -0.01512 1.68914 A4 2.04034 0.00010 0.00000 0.00776 0.00710 2.04744 A5 1.82445 -0.00059 0.00000 -0.01306 -0.01308 1.81138 A6 1.86886 -0.00018 0.00000 -0.02807 -0.02797 1.84089 A7 1.09848 0.00039 0.00000 -0.00655 -0.00679 1.09169 A8 1.28443 0.00029 0.00000 0.02584 0.02560 1.31002 A9 2.07859 -0.00046 0.00000 0.00752 0.00530 2.08389 A10 2.14261 0.00064 0.00000 0.02259 0.02121 2.16382 A11 1.84218 0.00112 0.00000 0.01264 0.01182 1.85399 A12 2.01550 0.00098 0.00000 0.00780 0.00359 2.01908 A13 1.49096 0.00134 0.00000 0.07117 0.07116 1.56213 A14 1.09405 0.00126 0.00000 0.02753 0.02784 1.12190 A15 1.56411 -0.00129 0.00000 -0.06571 -0.06505 1.49905 A16 1.57650 -0.00072 0.00000 -0.04576 -0.04532 1.53118 A17 1.75540 -0.00045 0.00000 -0.00158 -0.00169 1.75371 A18 1.82661 -0.00050 0.00000 -0.03656 -0.03631 1.79030 A19 1.81059 0.00060 0.00000 -0.01377 -0.01379 1.79681 A20 1.94251 0.00018 0.00000 0.01827 0.01775 1.96026 A21 2.04512 0.00061 0.00000 -0.00526 -0.00529 2.03983 A22 2.03775 -0.00055 0.00000 0.02445 0.02385 2.06159 A23 1.05941 0.00098 0.00000 -0.01827 -0.01816 1.04125 A24 1.09908 0.00032 0.00000 0.02598 0.02587 1.12495 A25 1.60669 0.00088 0.00000 0.02955 0.02959 1.63628 A26 1.84338 -0.00121 0.00000 -0.01655 -0.01656 1.82682 A27 2.07128 0.00027 0.00000 0.01504 0.01471 2.08599 A28 2.14047 -0.00037 0.00000 -0.00424 -0.00456 2.13591 A29 2.05421 0.00011 0.00000 -0.00323 -0.00341 2.05080 A30 1.64676 -0.00111 0.00000 -0.00064 -0.00117 1.64559 A31 2.03726 0.00043 0.00000 0.05202 0.05174 2.08901 A32 1.03183 -0.00049 0.00000 -0.03744 -0.03737 0.99446 A33 2.00987 0.00135 0.00000 0.00605 0.00573 2.01560 A34 2.22020 -0.00246 0.00000 -0.01756 -0.01807 2.20213 A35 2.05135 0.00110 0.00000 0.01257 0.01325 2.06460 A36 1.56106 0.00145 0.00000 0.03097 0.03127 1.59234 A37 1.00404 0.00118 0.00000 0.03037 0.02982 1.03386 A38 2.11407 0.00024 0.00000 0.01466 0.01387 2.12794 A39 2.20215 0.00138 0.00000 0.01522 0.01286 2.21500 A40 2.08707 -0.00094 0.00000 0.00829 0.00701 2.09408 A41 1.98952 -0.00018 0.00000 -0.01464 -0.01542 1.97410 A42 2.21346 -0.00138 0.00000 -0.03843 -0.03859 2.17487 D1 2.40085 -0.00093 0.00000 -0.02425 -0.02489 2.37596 D2 -1.48072 -0.00048 0.00000 0.02740 0.02712 -1.45361 D3 -2.23663 0.00063 0.00000 0.04395 0.04360 -2.19304 D4 1.64796 0.00043 0.00000 -0.01919 -0.01918 1.62878 D5 0.77139 -0.00274 0.00000 -0.08708 -0.08778 0.68361 D6 -2.70784 0.00152 0.00000 0.04776 0.04766 -2.66018 D7 2.40232 -0.00065 0.00000 0.00696 0.00629 2.40862 D8 3.13184 -0.00203 0.00000 -0.03392 -0.03409 3.09775 D9 -0.34739 0.00222 0.00000 0.10092 0.10135 -0.24604 D10 -1.52041 0.00005 0.00000 0.06011 0.05998 -1.46043 D11 -1.11349 -0.00286 0.00000 -0.06617 -0.06638 -1.17988 D12 1.69046 0.00140 0.00000 0.06866 0.06906 1.75952 D13 0.51744 -0.00077 0.00000 0.02786 0.02769 0.54513 D14 -1.35363 0.00086 0.00000 -0.06154 -0.06157 -1.41521 D15 0.66249 0.00072 0.00000 -0.05444 -0.05476 0.60773 D16 2.80725 0.00015 0.00000 -0.05006 -0.05017 2.75708 D17 2.93112 0.00016 0.00000 -0.05535 -0.05523 2.87588 D18 -1.33595 0.00002 0.00000 -0.04824 -0.04842 -1.38437 D19 0.80881 -0.00055 0.00000 -0.04387 -0.04383 0.76498 D20 0.75547 0.00047 0.00000 -0.04241 -0.04247 0.71300 D21 2.77159 0.00032 0.00000 -0.03531 -0.03566 2.73593 D22 -1.36684 -0.00025 0.00000 -0.03093 -0.03107 -1.39790 D23 -1.01743 -0.00007 0.00000 -0.05956 -0.06000 -1.07744 D24 0.57327 0.00005 0.00000 -0.01685 -0.01760 0.55567 D25 2.69175 -0.00024 0.00000 -0.02348 -0.02320 2.66855 D26 -1.50514 -0.00007 0.00000 -0.02011 -0.02026 -1.52540 D27 1.77676 0.00155 0.00000 0.04665 0.04717 1.82393 D28 -1.05114 -0.00237 0.00000 -0.08146 -0.08066 -1.13180 D29 -0.06041 -0.00045 0.00000 -0.00786 -0.00781 -0.06822 D30 -1.09217 -0.00248 0.00000 -0.03848 -0.03919 -1.13136 D31 1.72301 0.00138 0.00000 0.09169 0.09183 1.81484 D32 0.50504 -0.00056 0.00000 -0.01612 -0.01621 0.48883 D33 0.41077 0.00086 0.00000 -0.03533 -0.03570 0.37507 D34 -1.94365 0.00108 0.00000 -0.00810 -0.00840 -1.95205 D35 2.58908 0.00085 0.00000 0.00348 0.00320 2.59227 D36 2.48687 0.00082 0.00000 -0.00724 -0.00730 2.47957 D37 0.13245 0.00104 0.00000 0.02000 0.02000 0.15246 D38 -1.61801 0.00081 0.00000 0.03157 0.03160 -1.58641 D39 -1.67040 0.00059 0.00000 -0.05607 -0.05573 -1.72613 D40 2.25837 0.00081 0.00000 -0.02884 -0.02843 2.22994 D41 0.50791 0.00058 0.00000 -0.01726 -0.01683 0.49108 D42 0.18538 0.00120 0.00000 0.01830 0.01716 0.20254 D43 0.61052 -0.00029 0.00000 -0.02324 -0.02319 0.58733 D44 2.72309 0.00077 0.00000 0.00392 0.00479 2.72788 D45 -1.68258 0.00173 0.00000 -0.01785 -0.01798 -1.70057 D46 -1.41086 -0.00024 0.00000 0.03708 0.03631 -1.37455 D47 2.46359 -0.00027 0.00000 -0.01817 -0.01905 2.44454 D48 -1.68483 -0.00071 0.00000 -0.02833 -0.02843 -1.71326 D49 1.25370 -0.00069 0.00000 0.01549 0.01555 1.26925 D50 -2.26481 0.00037 0.00000 0.03142 0.03136 -2.23345 D51 2.68283 -0.00083 0.00000 -0.01535 -0.01551 2.66731 D52 -0.66183 -0.00080 0.00000 0.02846 0.02847 -0.63336 D53 1.64944 0.00000 0.00000 -0.02334 -0.02378 1.62566 D54 0.31389 -0.00120 0.00000 -0.07011 -0.07065 0.24324 D55 -3.03077 -0.00118 0.00000 -0.02630 -0.02667 -3.05744 D56 0.36898 -0.00046 0.00000 0.01971 0.01943 0.38841 D57 -1.76520 -0.00081 0.00000 -0.04314 -0.04327 -1.80847 D58 1.31057 -0.00097 0.00000 -0.02285 -0.02291 1.28767 D59 -0.81065 -0.00013 0.00000 -0.00144 -0.00152 -0.81217 D60 -2.94483 -0.00048 0.00000 -0.06428 -0.06422 -3.00905 D61 0.13094 -0.00064 0.00000 -0.04400 -0.04385 0.08709 D62 2.12975 -0.00009 0.00000 0.04399 0.04362 2.17338 D63 -0.00442 -0.00044 0.00000 -0.01886 -0.01908 -0.02350 D64 3.07135 -0.00060 0.00000 0.00143 0.00129 3.07264 D65 0.41553 0.00031 0.00000 0.00343 0.00317 0.41870 D66 1.24907 0.00248 0.00000 0.06685 0.06698 1.31605 D67 -1.78499 -0.00062 0.00000 -0.03929 -0.03970 -1.82469 D68 -0.80512 0.00029 0.00000 0.02681 0.02646 -0.77866 D69 0.02842 0.00246 0.00000 0.09023 0.09027 0.11869 D70 -3.00564 -0.00063 0.00000 -0.01591 -0.01642 -3.02206 D71 2.26928 0.00013 0.00000 0.04727 0.04705 2.31633 D72 3.10283 0.00230 0.00000 0.11069 0.11086 -3.06950 D73 0.06876 -0.00079 0.00000 0.00455 0.00417 0.07294 D74 -0.08910 -0.00055 0.00000 -0.00821 -0.00752 -0.09662 D75 -1.15968 -0.00282 0.00000 -0.07877 -0.07896 -1.23864 D76 1.87957 0.00008 0.00000 0.02336 0.02258 1.90215 Item Value Threshold Converged? Maximum Force 0.007428 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.108609 0.001800 NO RMS Displacement 0.023366 0.001200 NO Predicted change in Energy=-3.611355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874908 -1.145212 0.642495 2 1 0 -1.328446 -2.110591 0.725150 3 1 0 -2.836504 -1.173010 1.198446 4 6 0 -1.145733 0.028353 0.694612 5 1 0 -0.168295 0.080026 0.190902 6 1 0 -1.546221 0.981097 1.050577 7 6 0 -2.366127 -1.326365 -1.068004 8 1 0 -1.433031 -1.008365 -1.581049 9 1 0 -2.542815 -2.416401 -1.154039 10 6 0 -3.466670 -0.470370 -1.170227 11 1 0 -4.484405 -0.884498 -1.099871 12 6 0 -3.333930 0.930915 -1.173572 13 1 0 -4.282471 1.499206 -1.127403 14 6 0 -2.168889 1.624354 -1.177565 15 1 0 -1.157531 1.212667 -1.282677 16 1 0 -2.180122 2.717205 -1.066458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112389 0.000000 3 H 1.111090 1.837745 0.000000 4 C 1.382631 2.146951 2.134439 0.000000 5 H 2.148877 2.535778 3.115218 1.100809 0.000000 6 H 2.189922 3.116386 2.515327 1.093079 1.857324 7 C 1.788831 2.215218 2.319820 2.536028 2.897110 8 H 2.271151 2.558201 3.118082 2.517133 2.433919 9 H 2.299903 2.258221 2.677024 3.368408 3.698561 10 C 2.505011 3.294659 2.549789 3.018791 3.610386 11 H 3.148537 3.846308 2.842724 3.898744 4.607083 12 C 3.120440 4.108268 3.209423 3.015449 3.550640 13 H 3.990219 5.018849 3.826373 3.914367 4.547356 14 C 3.327091 4.275100 3.730466 2.664416 2.874027 15 H 3.127380 3.886466 3.829670 2.304866 2.105445 16 H 4.234612 5.219465 4.549109 3.376574 3.547269 6 7 8 9 10 6 H 0.000000 7 C 3.238056 0.000000 8 H 3.300943 1.111309 0.000000 9 H 4.170913 1.107610 1.842966 0.000000 10 C 3.275187 1.397988 2.143339 2.154252 0.000000 11 H 4.091186 2.164108 3.091563 2.473749 1.101017 12 C 2.853990 2.458271 2.745954 3.439588 1.407562 13 H 3.535406 3.414638 3.822698 4.284751 2.132275 14 C 2.401272 2.959332 2.763240 4.058087 2.464175 15 H 2.376715 2.820189 2.257855 3.886604 2.859612 16 H 2.810291 4.047845 3.834426 5.147147 3.438983 11 12 13 14 15 11 H 0.000000 12 C 2.150523 0.000000 13 H 2.392401 1.106714 0.000000 14 C 3.414966 1.355800 2.117878 0.000000 15 H 3.936954 2.197271 3.141888 1.096987 0.000000 16 H 4.275874 2.129220 2.430453 1.098542 1.831960 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 -1.597126 0.130526 -0.388137 2 1 0 -2.594618 -0.072287 0.060511 3 1 0 -1.518101 -0.292300 -1.412586 4 6 0 -1.015624 1.364876 -0.164743 5 1 0 -1.109165 1.834851 0.826294 6 1 0 -0.308158 1.839777 -0.849419 7 6 0 -0.673374 -1.021931 0.621042 8 1 0 -0.540844 -0.419811 1.545648 9 1 0 -1.393337 -1.852171 0.759440 10 6 0 0.470548 -1.262676 -0.145673 11 1 0 0.522537 -2.165472 -0.773760 12 6 0 1.491365 -0.305544 -0.297538 13 1 0 2.279590 -0.562258 -1.030761 14 6 0 1.560849 0.896159 0.326382 15 1 0 0.897332 1.267205 1.117236 16 1 0 2.344931 1.613997 0.049402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8964588 3.3594746 2.3350565 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 141.7781601411 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.001233 0.000623 -0.018260 Ang= -2.10 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) = 0.131252534983 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0061 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 0.005674455 0.001398008 0.015259791 2 1 0.001269622 0.001130371 -0.001852902 3 1 0.000917877 -0.000285408 0.000095678 4 6 -0.001291033 0.003592290 -0.011123656 5 1 0.001913707 -0.000763676 0.007908839 6 1 -0.000317192 -0.001529453 0.005819230 7 6 -0.008485714 0.004298744 -0.012069474 8 1 0.000594795 -0.001830914 0.000797930 9 1 -0.001632010 0.000255178 0.000263486 10 6 0.002662197 -0.006772313 -0.001629147 11 1 0.000596781 -0.000478269 0.000288004 12 6 0.000409944 0.005392011 -0.005018020 13 1 0.000216270 0.000613918 0.000173587 14 6 0.001389375 -0.002908598 0.007972420 15 1 -0.003631580 -0.002591324 -0.007004963 16 1 -0.000287493 0.000479435 0.000119197 ------------------------------------------------------------------- Cartesian Forces: Max 0.015259791 RMS 0.004594778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007507599 RMS 0.001301956 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 --- -0.02096 0.00193 0.00364 0.00626 0.01009 Eigenvalues --- 0.01336 0.01476 0.01529 0.01610 0.01992 Eigenvalues --- 0.02125 0.02178 0.02377 0.02617 0.02715 Eigenvalues --- 0.03241 0.03431 0.03710 0.03840 0.04298 Eigenvalues --- 0.04866 0.04946 0.05455 0.06290 0.07370 Eigenvalues --- 0.08348 0.10089 0.10478 0.27243 0.30997 Eigenvalues --- 0.31158 0.32815 0.34600 0.35817 0.36513 Eigenvalues --- 0.37235 0.37675 0.37896 0.45368 0.51481 Eigenvalues --- 0.60308 0.679251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D66 D6 1 0.38608 0.38249 0.26689 -0.18592 -0.18176 D52 D3 R11 D5 D1 1 0.17467 0.16583 0.14242 -0.13854 -0.13531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00328 -0.01688 0.00453 -0.02096 2 R2 0.01115 -0.02641 0.00539 0.00193 3 R3 0.03262 -0.10304 0.00075 0.00364 4 R4 -0.14527 0.38249 -0.00055 0.00626 5 R5 0.16159 0.03898 -0.00362 0.01009 6 R6 0.19099 0.04564 -0.00174 0.01336 7 R7 0.00142 0.00112 -0.00196 0.01476 8 R8 -0.01417 -0.00294 -0.00054 0.01529 9 R9 0.05269 0.38608 0.00069 0.01610 10 R10 0.07704 0.26689 -0.00230 0.01992 11 R11 0.30822 0.14242 -0.00051 0.02125 12 R12 0.00221 -0.01538 -0.00011 0.02178 13 R13 0.00069 -0.01053 -0.00197 0.02377 14 R14 0.03851 -0.08161 -0.00085 0.02617 15 R15 -0.00399 0.00344 0.00038 0.02715 16 R16 -0.01646 0.06642 0.00058 0.03241 17 R17 -0.00287 -0.00012 -0.00055 0.03431 18 R18 0.02363 -0.05370 0.00051 0.03710 19 R19 -0.00204 -0.00875 0.00138 0.03840 20 R20 -0.00088 -0.00235 0.00076 0.04298 21 A1 -0.04281 0.03294 0.00113 0.04866 22 A2 -0.02434 0.06769 0.00027 0.04946 23 A3 0.07920 -0.08739 -0.00138 0.05455 24 A4 -0.01499 0.03694 0.00766 0.06290 25 A5 0.07870 -0.08092 -0.00015 0.07370 26 A6 -0.03346 -0.03463 0.00482 0.08348 27 A7 -0.07487 0.06585 0.00038 0.10089 28 A8 -0.05338 0.07707 -0.00164 0.10478 29 A9 -0.00196 0.04231 0.00065 0.27243 30 A10 0.00136 0.02056 -0.00034 0.30997 31 A11 -0.00837 -0.00218 0.00035 0.31158 32 A12 0.00658 -0.06871 -0.00006 0.32815 33 A13 0.04043 0.02741 0.00004 0.34600 34 A14 -0.00065 -0.07545 -0.00199 0.35817 35 A15 -0.03590 -0.05016 -0.00116 0.36513 36 A16 -0.05601 0.06973 -0.00081 0.37235 37 A17 0.07014 -0.09322 0.00021 0.37675 38 A18 -0.02680 -0.06454 0.00079 0.37896 39 A19 0.08626 -0.03631 -0.00340 0.45368 40 A20 -0.01335 0.01987 -0.00613 0.51481 41 A21 -0.04917 0.06879 -0.00205 0.60308 42 A22 -0.02652 0.04175 0.00050 0.67925 43 A23 -0.06495 0.06582 0.000001000.00000 44 A24 -0.06211 0.06338 0.000001000.00000 45 A25 0.07073 -0.02476 0.000001000.00000 46 A26 -0.02337 0.01631 0.000001000.00000 47 A27 -0.01881 -0.00377 0.000001000.00000 48 A28 0.01848 0.03859 0.000001000.00000 49 A29 -0.00170 -0.02720 0.000001000.00000 50 A30 -0.02716 -0.05379 0.000001000.00000 51 A31 0.12473 0.06456 0.000001000.00000 52 A32 -0.08712 0.02604 0.000001000.00000 53 A33 0.01517 -0.00795 0.000001000.00000 54 A34 0.00763 0.00103 0.000001000.00000 55 A35 -0.02300 0.00789 0.000001000.00000 56 A36 0.05087 -0.02285 0.000001000.00000 57 A37 -0.02333 -0.10358 0.000001000.00000 58 A38 0.01261 0.07548 0.000001000.00000 59 A39 0.00799 -0.03232 0.000001000.00000 60 A40 -0.01402 0.02109 0.000001000.00000 61 A41 0.00607 0.01119 0.000001000.00000 62 A42 0.04453 0.13083 0.000001000.00000 63 D1 0.11212 -0.13531 0.000001000.00000 64 D2 -0.00141 0.05794 0.000001000.00000 65 D3 -0.07788 0.16583 0.000001000.00000 66 D4 0.03823 -0.03849 0.000001000.00000 67 D5 0.13028 -0.13854 0.000001000.00000 68 D6 0.16747 -0.18176 0.000001000.00000 69 D7 0.17329 -0.09056 0.000001000.00000 70 D8 -0.00082 0.06536 0.000001000.00000 71 D9 0.03638 0.02213 0.000001000.00000 72 D10 0.04219 0.11334 0.000001000.00000 73 D11 0.06608 -0.03986 0.000001000.00000 74 D12 0.10327 -0.08308 0.000001000.00000 75 D13 0.10909 0.00812 0.000001000.00000 76 D14 -0.04429 -0.03121 0.000001000.00000 77 D15 -0.04332 -0.06168 0.000001000.00000 78 D16 -0.04801 -0.05770 0.000001000.00000 79 D17 -0.04345 -0.01845 0.000001000.00000 80 D18 -0.04248 -0.04892 0.000001000.00000 81 D19 -0.04717 -0.04494 0.000001000.00000 82 D20 -0.04943 -0.00368 0.000001000.00000 83 D21 -0.04845 -0.03415 0.000001000.00000 84 D22 -0.05315 -0.03016 0.000001000.00000 85 D23 0.02778 -0.12068 0.000001000.00000 86 D24 -0.07884 0.02124 0.000001000.00000 87 D25 -0.12361 0.01643 0.000001000.00000 88 D26 -0.10669 -0.01706 0.000001000.00000 89 D27 0.08102 0.03930 0.000001000.00000 90 D28 0.04733 0.07013 0.000001000.00000 91 D29 0.06720 0.01809 0.000001000.00000 92 D30 -0.02800 0.02961 0.000001000.00000 93 D31 0.00707 -0.00086 0.000001000.00000 94 D32 -0.03980 -0.03155 0.000001000.00000 95 D33 -0.17426 -0.04219 0.000001000.00000 96 D34 -0.15630 -0.07417 0.000001000.00000 97 D35 -0.14539 0.00410 0.000001000.00000 98 D36 -0.16422 0.01118 0.000001000.00000 99 D37 -0.14626 -0.02080 0.000001000.00000 100 D38 -0.13535 0.05746 0.000001000.00000 101 D39 -0.17897 -0.06174 0.000001000.00000 102 D40 -0.16101 -0.09373 0.000001000.00000 103 D41 -0.15011 -0.01546 0.000001000.00000 104 D42 -0.19324 -0.01917 0.000001000.00000 105 D43 -0.06023 -0.08245 0.000001000.00000 106 D44 -0.00449 -0.10197 0.000001000.00000 107 D45 -0.13237 -0.11447 0.000001000.00000 108 D46 0.00218 0.09007 0.000001000.00000 109 D47 0.12815 -0.09569 0.000001000.00000 110 D48 -0.03614 0.01472 0.000001000.00000 111 D49 -0.05160 0.06954 0.000001000.00000 112 D50 -0.09134 0.13236 0.000001000.00000 113 D51 -0.15258 0.11985 0.000001000.00000 114 D52 -0.16804 0.17467 0.000001000.00000 115 D53 0.03773 -0.05678 0.000001000.00000 116 D54 -0.02351 -0.06930 0.000001000.00000 117 D55 -0.03898 -0.01447 0.000001000.00000 118 D56 0.06145 0.02957 0.000001000.00000 119 D57 -0.07628 -0.00929 0.000001000.00000 120 D58 -0.08192 0.01668 0.000001000.00000 121 D59 0.14790 -0.05630 0.000001000.00000 122 D60 0.01017 -0.09515 0.000001000.00000 123 D61 0.00453 -0.06918 0.000001000.00000 124 D62 0.13120 -0.00064 0.000001000.00000 125 D63 -0.00653 -0.03950 0.000001000.00000 126 D64 -0.01217 -0.01353 0.000001000.00000 127 D65 -0.01590 -0.04040 0.000001000.00000 128 D66 -0.00454 -0.18592 0.000001000.00000 129 D67 -0.06326 -0.12800 0.000001000.00000 130 D68 0.12520 0.01866 0.000001000.00000 131 D69 0.13656 -0.12686 0.000001000.00000 132 D70 0.07784 -0.06895 0.000001000.00000 133 D71 0.12033 0.04490 0.000001000.00000 134 D72 0.13168 -0.10062 0.000001000.00000 135 D73 0.07296 -0.04271 0.000001000.00000 136 D74 0.09106 0.01080 0.000001000.00000 137 D75 0.04326 0.12883 0.000001000.00000 138 D76 0.09855 0.07430 0.000001000.00000 RFO step: Lambda0=9.373613108D-04 Lambda=-6.45820345D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.02982361 RMS(Int)= 0.00159252 Iteration 2 RMS(Cart)= 0.00096935 RMS(Int)= 0.00109265 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00109265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10211 -0.00096 0.00000 -0.00305 -0.00312 2.09899 R2 2.09966 -0.00106 0.00000 -0.00118 -0.00145 2.09821 R3 2.61279 -0.00195 0.00000 0.02103 0.02036 2.63316 R4 3.38040 0.00751 0.00000 0.07957 0.07975 3.46015 R5 4.83430 0.00183 0.00000 0.04748 0.04764 4.88194 R6 4.81840 0.00256 0.00000 -0.01359 -0.01251 4.80589 R7 2.08023 -0.00236 0.00000 -0.01362 -0.01282 2.06741 R8 2.06562 -0.00029 0.00000 0.00015 0.00011 2.06573 R9 5.03502 -0.00073 0.00000 -0.18445 -0.18595 4.84907 R10 3.97871 0.00234 0.00000 0.05618 0.05651 4.03523 R11 5.39326 0.00218 0.00000 0.05065 0.05040 5.44366 R12 2.10007 -0.00063 0.00000 0.00008 -0.00001 2.10006 R13 2.09308 -0.00001 0.00000 -0.00349 -0.00349 2.08959 R14 2.64181 -0.00607 0.00000 -0.00842 -0.00793 2.63389 R15 2.08062 -0.00035 0.00000 -0.00128 -0.00128 2.07934 R16 2.65991 0.00323 0.00000 -0.01747 -0.01647 2.64344 R17 2.09139 0.00014 0.00000 -0.00090 -0.00090 2.09049 R18 2.56209 -0.00249 0.00000 0.01471 0.01417 2.57626 R19 2.07300 -0.00052 0.00000 0.00404 0.00365 2.07665 R20 2.07594 0.00049 0.00000 -0.00031 -0.00031 2.07563 A1 1.94579 0.00090 0.00000 0.00346 0.00336 1.94915 A2 2.06546 -0.00043 0.00000 0.00425 0.00456 2.07003 A3 1.68914 0.00002 0.00000 -0.01158 -0.01130 1.67784 A4 2.04744 0.00029 0.00000 0.00493 0.00494 2.05238 A5 1.81138 -0.00115 0.00000 -0.00692 -0.00693 1.80445 A6 1.84089 0.00003 0.00000 -0.00054 -0.00134 1.83955 A7 1.09169 0.00105 0.00000 0.00169 0.00158 1.09327 A8 1.31002 0.00027 0.00000 0.01418 0.01415 1.32418 A9 2.08389 0.00012 0.00000 0.00405 0.00369 2.08757 A10 2.16382 -0.00075 0.00000 -0.02971 -0.03146 2.13236 A11 1.85399 -0.00024 0.00000 -0.00590 -0.00648 1.84751 A12 2.01908 0.00099 0.00000 0.04693 0.04218 2.06126 A13 1.56213 0.00117 0.00000 0.06900 0.06820 1.63032 A14 1.12190 0.00093 0.00000 0.04896 0.04927 1.17117 A15 1.49905 -0.00065 0.00000 -0.05306 -0.05280 1.44625 A16 1.53118 -0.00031 0.00000 -0.05257 -0.05174 1.47943 A17 1.75371 -0.00142 0.00000 -0.01439 -0.01440 1.73931 A18 1.79030 0.00016 0.00000 0.00585 0.00570 1.79600 A19 1.79681 0.00040 0.00000 -0.02390 -0.02352 1.77328 A20 1.96026 -0.00012 0.00000 0.00663 0.00653 1.96679 A21 2.03983 0.00156 0.00000 0.00913 0.00856 2.04839 A22 2.06159 -0.00088 0.00000 0.00669 0.00668 2.06827 A23 1.04125 0.00204 0.00000 0.00231 0.00251 1.04376 A24 1.12495 0.00106 0.00000 0.02720 0.02697 1.15192 A25 1.63628 0.00025 0.00000 0.01752 0.01776 1.65404 A26 1.82682 -0.00170 0.00000 -0.05490 -0.05479 1.77203 A27 2.08599 -0.00043 0.00000 0.00357 0.00326 2.08925 A28 2.13591 -0.00014 0.00000 -0.01522 -0.01490 2.12100 A29 2.05080 0.00055 0.00000 0.01057 0.01054 2.06133 A30 1.64559 0.00007 0.00000 0.03992 0.03902 1.68461 A31 2.08901 -0.00052 0.00000 -0.02269 -0.02272 2.06629 A32 0.99446 -0.00034 0.00000 -0.04328 -0.04311 0.95135 A33 2.01560 0.00054 0.00000 0.00782 0.00808 2.02368 A34 2.20213 -0.00077 0.00000 -0.00504 -0.00555 2.19658 A35 2.06460 0.00022 0.00000 -0.00347 -0.00337 2.06123 A36 1.59234 0.00139 0.00000 0.04526 0.04648 1.63882 A37 1.03386 0.00022 0.00000 0.05439 0.05462 1.08848 A38 2.12794 -0.00053 0.00000 -0.03920 -0.04031 2.08762 A39 2.21500 0.00030 0.00000 -0.00011 -0.00669 2.20831 A40 2.09408 -0.00066 0.00000 -0.00026 0.00023 2.09431 A41 1.97410 0.00036 0.00000 0.00043 0.00258 1.97668 A42 2.17487 -0.00089 0.00000 -0.07920 -0.08012 2.09475 D1 2.37596 -0.00169 0.00000 -0.01396 -0.01413 2.36183 D2 -1.45361 -0.00055 0.00000 0.00449 0.00492 -1.44868 D3 -2.19304 0.00158 0.00000 0.02406 0.02402 -2.16902 D4 1.62878 0.00078 0.00000 0.00610 0.00533 1.63411 D5 0.68361 -0.00229 0.00000 -0.05978 -0.05891 0.62470 D6 -2.66018 -0.00005 0.00000 0.07536 0.07414 -2.58604 D7 2.40862 -0.00098 0.00000 0.02161 0.02156 2.43018 D8 3.09775 -0.00088 0.00000 -0.04085 -0.03935 3.05840 D9 -0.24604 0.00137 0.00000 0.09429 0.09370 -0.15235 D10 -1.46043 0.00043 0.00000 0.04054 0.04111 -1.41932 D11 -1.17988 -0.00214 0.00000 -0.04719 -0.04627 -1.22615 D12 1.75952 0.00011 0.00000 0.08795 0.08678 1.84630 D13 0.54513 -0.00083 0.00000 0.03420 0.03420 0.57933 D14 -1.41521 0.00163 0.00000 -0.02783 -0.02765 -1.44286 D15 0.60773 0.00108 0.00000 -0.02375 -0.02378 0.58396 D16 2.75708 0.00034 0.00000 -0.02383 -0.02378 2.73330 D17 2.87588 0.00095 0.00000 -0.02609 -0.02603 2.84985 D18 -1.38437 0.00040 0.00000 -0.02202 -0.02215 -1.40652 D19 0.76498 -0.00035 0.00000 -0.02210 -0.02215 0.74283 D20 0.71300 0.00118 0.00000 -0.02802 -0.02760 0.68539 D21 2.73593 0.00063 0.00000 -0.02395 -0.02372 2.71221 D22 -1.39790 -0.00011 0.00000 -0.02403 -0.02373 -1.42163 D23 -1.07744 -0.00020 0.00000 -0.03699 -0.03696 -1.11440 D24 0.55567 0.00059 0.00000 -0.00388 -0.00433 0.55134 D25 2.66855 -0.00026 0.00000 -0.01469 -0.01451 2.65404 D26 -1.52540 0.00002 0.00000 -0.00991 -0.00994 -1.53534 D27 1.82393 0.00003 0.00000 0.00888 0.00847 1.83240 D28 -1.13180 -0.00184 0.00000 -0.10707 -0.11104 -1.24284 D29 -0.06822 -0.00040 0.00000 -0.02577 -0.02631 -0.09453 D30 -1.13136 -0.00134 0.00000 -0.03974 -0.03738 -1.16875 D31 1.81484 0.00074 0.00000 0.08671 0.08985 1.90469 D32 0.48883 -0.00071 0.00000 -0.00211 -0.00202 0.48681 D33 0.37507 -0.00032 0.00000 -0.03721 -0.03694 0.33813 D34 -1.95205 0.00052 0.00000 0.02798 0.02783 -1.92422 D35 2.59227 -0.00032 0.00000 -0.02098 -0.02085 2.57142 D36 2.47957 0.00015 0.00000 -0.01093 -0.01033 2.46924 D37 0.15246 0.00099 0.00000 0.05426 0.05445 0.20690 D38 -1.58641 0.00015 0.00000 0.00531 0.00576 -1.58065 D39 -1.72613 0.00037 0.00000 -0.00916 -0.00829 -1.73442 D40 2.22994 0.00121 0.00000 0.05603 0.05648 2.28642 D41 0.49108 0.00037 0.00000 0.00707 0.00779 0.49887 D42 0.20254 0.00109 0.00000 0.05843 0.05438 0.25692 D43 0.58733 0.00032 0.00000 0.02308 0.02370 0.61103 D44 2.72788 0.00081 0.00000 0.05141 0.05123 2.77911 D45 -1.70057 0.00122 0.00000 0.04113 0.04295 -1.65761 D46 -1.37455 -0.00075 0.00000 -0.00562 -0.00569 -1.38024 D47 2.44454 -0.00109 0.00000 -0.03749 -0.03765 2.40689 D48 -1.71326 -0.00073 0.00000 -0.02770 -0.02766 -1.74091 D49 1.26925 -0.00088 0.00000 -0.03485 -0.03477 1.23449 D50 -2.23345 0.00136 0.00000 0.03911 0.03908 -2.19437 D51 2.66731 0.00007 0.00000 0.00040 0.00048 2.66779 D52 -0.63336 -0.00008 0.00000 -0.00675 -0.00663 -0.64000 D53 1.62566 0.00061 0.00000 0.00528 0.00521 1.63087 D54 0.24324 -0.00067 0.00000 -0.03343 -0.03339 0.20985 D55 -3.05744 -0.00082 0.00000 -0.04058 -0.04050 -3.09794 D56 0.38841 -0.00034 0.00000 0.00552 0.00589 0.39430 D57 -1.80847 0.00000 0.00000 0.00348 0.00359 -1.80488 D58 1.28767 -0.00034 0.00000 -0.01471 -0.01497 1.27270 D59 -0.81217 -0.00060 0.00000 0.00559 0.00592 -0.80625 D60 -3.00905 -0.00027 0.00000 0.00355 0.00362 -3.00543 D61 0.08709 -0.00061 0.00000 -0.01464 -0.01494 0.07215 D62 2.17338 -0.00083 0.00000 -0.00197 -0.00166 2.17172 D63 -0.02350 -0.00050 0.00000 -0.00401 -0.00396 -0.02746 D64 3.07264 -0.00084 0.00000 -0.02220 -0.02252 3.05012 D65 0.41870 0.00008 0.00000 0.01823 0.01872 0.43743 D66 1.31605 0.00153 0.00000 0.13579 0.13583 1.45188 D67 -1.82469 0.00002 0.00000 0.03332 0.03377 -1.79093 D68 -0.77866 -0.00045 0.00000 -0.00489 -0.00436 -0.78302 D69 0.11869 0.00100 0.00000 0.11267 0.11275 0.23144 D70 -3.02206 -0.00051 0.00000 0.01020 0.01069 -3.01137 D71 2.31633 -0.00079 0.00000 -0.02328 -0.02301 2.29332 D72 -3.06950 0.00066 0.00000 0.09428 0.09410 -2.97540 D73 0.07294 -0.00085 0.00000 -0.00819 -0.00797 0.06497 D74 -0.09662 -0.00040 0.00000 -0.02699 -0.02502 -0.12164 D75 -1.23864 -0.00257 0.00000 -0.15922 -0.15715 -1.39579 D76 1.90215 -0.00115 0.00000 -0.06272 -0.06095 1.84120 Item Value Threshold Converged? Maximum Force 0.007508 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.149113 0.001800 NO RMS Displacement 0.029911 0.001200 NO Predicted change in Energy=-3.163368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879671 -1.105474 0.644104 2 1 0 -1.347401 -2.075305 0.743390 3 1 0 -2.846759 -1.110666 1.189571 4 6 0 -1.132798 0.070662 0.665712 5 1 0 -0.140060 0.089084 0.206336 6 1 0 -1.529094 1.004472 1.073014 7 6 0 -2.377259 -1.333404 -1.103218 8 1 0 -1.441862 -1.008011 -1.607351 9 1 0 -2.541861 -2.424635 -1.172748 10 6 0 -3.481127 -0.487190 -1.192982 11 1 0 -4.496374 -0.906797 -1.130134 12 6 0 -3.340250 0.904260 -1.164817 13 1 0 -4.280112 1.484869 -1.107224 14 6 0 -2.160666 1.586924 -1.131196 15 1 0 -1.160470 1.174354 -1.323589 16 1 0 -2.160335 2.675868 -0.987550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110738 0.000000 3 H 1.110325 1.837847 0.000000 4 C 1.393407 2.158069 2.146538 0.000000 5 H 2.155193 2.535879 3.119675 1.094027 0.000000 6 H 2.181454 3.102691 2.494722 1.093136 1.875762 7 C 1.831032 2.240755 2.350941 2.578604 2.956935 8 H 2.295696 2.583412 3.131620 2.534930 2.487522 9 H 2.340861 2.284808 2.720299 3.404688 3.740228 10 C 2.514323 3.290050 2.543168 3.046406 3.667821 11 H 3.167732 3.845976 2.853739 3.936258 4.664269 12 C 3.073193 4.060850 3.137929 2.986396 3.575722 13 H 3.941972 4.969949 3.750542 3.879286 4.562202 14 C 3.237230 4.193733 3.624042 2.566016 2.848748 15 H 3.096236 3.855856 3.792210 2.275130 2.135349 16 H 4.127907 5.121587 4.421411 3.252108 3.492610 6 7 8 9 10 6 H 0.000000 7 C 3.304699 0.000000 8 H 3.352917 1.111305 0.000000 9 H 4.222312 1.105763 1.845454 0.000000 10 C 3.342189 1.393793 2.145124 2.153212 0.000000 11 H 4.160716 2.161797 3.093222 2.475029 1.100339 12 C 2.880662 2.436860 2.730658 3.423306 1.398847 13 H 3.542925 3.400519 3.810543 4.279022 2.129495 14 C 2.365729 2.928483 2.734427 4.029844 2.459550 15 H 2.430729 2.796066 2.218652 3.857941 2.857138 16 H 2.727261 4.016802 3.804119 5.118104 3.433895 11 12 13 14 15 11 H 0.000000 12 C 2.148895 0.000000 13 H 2.401533 1.106239 0.000000 14 C 3.416750 1.363298 2.122037 0.000000 15 H 3.936606 2.202181 3.142514 1.098918 0.000000 16 H 4.279357 2.135935 2.434390 1.098377 1.834993 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 -1.568773 0.101617 -0.412787 2 1 0 -2.567533 -0.149069 0.003595 3 1 0 -1.440677 -0.298547 -1.440542 4 6 0 -1.025897 1.354661 -0.135748 5 1 0 -1.199542 1.814932 0.841438 6 1 0 -0.373315 1.875272 -0.841473 7 6 0 -0.623991 -1.077129 0.621921 8 1 0 -0.522128 -0.471812 1.548319 9 1 0 -1.327965 -1.921701 0.739526 10 6 0 0.522375 -1.268945 -0.147307 11 1 0 0.612325 -2.166507 -0.777417 12 6 0 1.480727 -0.260827 -0.295738 13 1 0 2.283785 -0.460676 -1.029852 14 6 0 1.466087 0.952587 0.325544 15 1 0 0.831540 1.245612 1.173546 16 1 0 2.200340 1.720719 0.047554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7573373 3.4847277 2.3686528 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 141.9093869614 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.005770 0.003265 -0.017349 Ang= -2.13 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) = 0.128365902273 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.011868015 0.009296371 0.011803913 2 1 0.001130988 0.001533919 -0.002889176 3 1 0.001608643 0.000282184 -0.000799299 4 6 -0.014653673 -0.007985266 -0.005365943 5 1 0.003082586 0.001075212 0.004512764 6 1 0.001843446 -0.000286907 0.003769733 7 6 -0.003386233 0.000791886 -0.008607941 8 1 -0.000030648 -0.002173840 0.001774117 9 1 -0.001099730 0.000076445 0.000779442 10 6 0.001084826 -0.008686835 -0.002047865 11 1 -0.000035188 -0.000469262 0.000199944 12 6 0.003391501 0.014638969 -0.003649677 13 1 0.000093719 0.000767232 0.000878994 14 6 0.000086354 -0.007070026 0.003458272 15 1 -0.004740906 -0.001682214 -0.005579117 16 1 -0.000243700 -0.000107869 0.001761838 ------------------------------------------------------------------- Cartesian Forces: Max 0.014653673 RMS 0.005157772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012462797 RMS 0.001733553 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 --- -0.01930 -0.00029 0.00368 0.00635 0.00941 Eigenvalues --- 0.01326 0.01470 0.01536 0.01652 0.01996 Eigenvalues --- 0.02198 0.02286 0.02367 0.02693 0.02757 Eigenvalues --- 0.03309 0.03524 0.03820 0.03927 0.04310 Eigenvalues --- 0.04904 0.05124 0.05477 0.06210 0.07455 Eigenvalues --- 0.08402 0.10142 0.10547 0.27536 0.30993 Eigenvalues --- 0.31165 0.33325 0.34676 0.36064 0.36566 Eigenvalues --- 0.37249 0.37812 0.37904 0.45623 0.51521 Eigenvalues --- 0.60495 0.681671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D52 D3 1 0.40986 0.33367 0.29230 0.18406 0.18119 R11 D5 D6 D50 D66 1 0.16328 -0.16216 -0.15696 0.15428 -0.14777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00300 -0.01734 0.00465 -0.01930 2 R2 0.01035 -0.02463 -0.00645 -0.00029 3 R3 0.03455 -0.08989 0.00086 0.00368 4 R4 -0.13631 0.40986 -0.00064 0.00635 5 R5 0.16545 0.06123 -0.00239 0.00941 6 R6 0.18964 0.02478 0.00105 0.01326 7 R7 0.00017 -0.00270 -0.00100 0.01470 8 R8 -0.01498 -0.00208 -0.00032 0.01536 9 R9 0.03391 0.33367 0.00037 0.01652 10 R10 0.08092 0.29230 -0.00185 0.01996 11 R11 0.31230 0.16328 0.00051 0.02198 12 R12 0.00198 -0.01448 0.00109 0.02286 13 R13 0.00030 -0.01239 -0.00108 0.02367 14 R14 0.03612 -0.08471 -0.00031 0.02693 15 R15 -0.00412 0.00310 0.00093 0.02757 16 R16 -0.01802 0.05679 0.00047 0.03309 17 R17 -0.00297 -0.00030 0.00190 0.03524 18 R18 0.02550 -0.04670 -0.00069 0.03820 19 R19 -0.00306 -0.00614 -0.00074 0.03927 20 R20 -0.00092 -0.00289 0.00040 0.04310 21 A1 -0.03984 0.02995 0.00102 0.04904 22 A2 -0.02240 0.06958 0.00021 0.05124 23 A3 0.07663 -0.09294 -0.00038 0.05477 24 A4 -0.01582 0.04281 0.00513 0.06210 25 A5 0.07806 -0.08477 0.00050 0.07455 26 A6 -0.03304 -0.03835 0.00333 0.08402 27 A7 -0.07374 0.06254 -0.00102 0.10142 28 A8 -0.05264 0.08598 -0.00105 0.10547 29 A9 -0.00470 0.04444 -0.00217 0.27536 30 A10 -0.00292 0.00315 -0.00184 0.30993 31 A11 -0.01169 -0.00995 -0.00162 0.31165 32 A12 0.01056 -0.04718 -0.00191 0.33325 33 A13 0.05001 0.05774 -0.00260 0.34676 34 A14 0.00557 -0.06143 0.00116 0.36064 35 A15 -0.03810 -0.07225 -0.00252 0.36566 36 A16 -0.06142 0.05159 -0.00012 0.37249 37 A17 0.06853 -0.09942 0.00088 0.37812 38 A18 -0.02655 -0.06453 0.00084 0.37904 39 A19 0.08206 -0.04804 -0.01410 0.45623 40 A20 -0.01191 0.02274 -0.00260 0.51521 41 A21 -0.04526 0.06953 -0.00723 0.60495 42 A22 -0.02417 0.04427 -0.00101 0.68167 43 A23 -0.06474 0.06283 0.000001000.00000 44 A24 -0.05961 0.07888 0.000001000.00000 45 A25 0.07302 -0.02096 0.000001000.00000 46 A26 -0.02910 -0.00321 0.000001000.00000 47 A27 -0.01831 -0.00055 0.000001000.00000 48 A28 0.01450 0.03326 0.000001000.00000 49 A29 0.00154 -0.02473 0.000001000.00000 50 A30 -0.02480 -0.04038 0.000001000.00000 51 A31 0.11937 0.06029 0.000001000.00000 52 A32 -0.09039 0.00969 0.000001000.00000 53 A33 0.01477 -0.00677 0.000001000.00000 54 A34 0.00664 0.00191 0.000001000.00000 55 A35 -0.02175 0.00592 0.000001000.00000 56 A36 0.05500 -0.00868 0.000001000.00000 57 A37 -0.01588 -0.08917 0.000001000.00000 58 A38 0.00995 0.06720 0.000001000.00000 59 A39 0.00672 -0.02775 0.000001000.00000 60 A40 -0.01445 0.02241 0.000001000.00000 61 A41 0.00231 0.00700 0.000001000.00000 62 A42 0.03741 0.10646 0.000001000.00000 63 D1 0.11083 -0.14307 0.000001000.00000 64 D2 -0.00174 0.06591 0.000001000.00000 65 D3 -0.07608 0.18119 0.000001000.00000 66 D4 0.03787 -0.03675 0.000001000.00000 67 D5 0.12387 -0.16216 0.000001000.00000 68 D6 0.17526 -0.15696 0.000001000.00000 69 D7 0.17562 -0.07877 0.000001000.00000 70 D8 -0.00449 0.05514 0.000001000.00000 71 D9 0.04691 0.06034 0.000001000.00000 72 D10 0.04726 0.13853 0.000001000.00000 73 D11 0.06151 -0.05462 0.000001000.00000 74 D12 0.11290 -0.04942 0.000001000.00000 75 D13 0.11325 0.02877 0.000001000.00000 76 D14 -0.04737 -0.05403 0.000001000.00000 77 D15 -0.04491 -0.08285 0.000001000.00000 78 D16 -0.04850 -0.07926 0.000001000.00000 79 D17 -0.04657 -0.03789 0.000001000.00000 80 D18 -0.04412 -0.06671 0.000001000.00000 81 D19 -0.04771 -0.06311 0.000001000.00000 82 D20 -0.05139 -0.02677 0.000001000.00000 83 D21 -0.04894 -0.05559 0.000001000.00000 84 D22 -0.05252 -0.05199 0.000001000.00000 85 D23 0.02290 -0.14427 0.000001000.00000 86 D24 -0.07775 0.01097 0.000001000.00000 87 D25 -0.12232 0.00713 0.000001000.00000 88 D26 -0.10623 -0.02529 0.000001000.00000 89 D27 0.08439 0.04911 0.000001000.00000 90 D28 0.03559 0.04232 0.000001000.00000 91 D29 0.06807 0.01236 0.000001000.00000 92 D30 -0.02963 0.01648 0.000001000.00000 93 D31 0.02045 0.02505 0.000001000.00000 94 D32 -0.03970 -0.03358 0.000001000.00000 95 D33 -0.17702 -0.06676 0.000001000.00000 96 D34 -0.15616 -0.07018 0.000001000.00000 97 D35 -0.14747 -0.00950 0.000001000.00000 98 D36 -0.16631 -0.00022 0.000001000.00000 99 D37 -0.14544 -0.00364 0.000001000.00000 100 D38 -0.13676 0.05705 0.000001000.00000 101 D39 -0.17816 -0.06776 0.000001000.00000 102 D40 -0.15730 -0.07118 0.000001000.00000 103 D41 -0.14862 -0.01050 0.000001000.00000 104 D42 -0.18151 -0.00013 0.000001000.00000 105 D43 -0.05762 -0.07572 0.000001000.00000 106 D44 0.00300 -0.08319 0.000001000.00000 107 D45 -0.12758 -0.10759 0.000001000.00000 108 D46 0.00143 0.09236 0.000001000.00000 109 D47 0.12391 -0.11484 0.000001000.00000 110 D48 -0.03816 0.00883 0.000001000.00000 111 D49 -0.05422 0.06309 0.000001000.00000 112 D50 -0.08808 0.15428 0.000001000.00000 113 D51 -0.15225 0.12979 0.000001000.00000 114 D52 -0.16831 0.18406 0.000001000.00000 115 D53 0.03777 -0.05801 0.000001000.00000 116 D54 -0.02640 -0.08250 0.000001000.00000 117 D55 -0.04246 -0.02823 0.000001000.00000 118 D56 0.06060 0.03447 0.000001000.00000 119 D57 -0.07504 -0.00792 0.000001000.00000 120 D58 -0.08207 0.01225 0.000001000.00000 121 D59 0.14766 -0.05558 0.000001000.00000 122 D60 0.01202 -0.09797 0.000001000.00000 123 D61 0.00499 -0.07780 0.000001000.00000 124 D62 0.12999 -0.00003 0.000001000.00000 125 D63 -0.00564 -0.04242 0.000001000.00000 126 D64 -0.01268 -0.02225 0.000001000.00000 127 D65 -0.01273 -0.03510 0.000001000.00000 128 D66 0.00968 -0.14777 0.000001000.00000 129 D67 -0.06071 -0.12565 0.000001000.00000 130 D68 0.12692 0.02161 0.000001000.00000 131 D69 0.14934 -0.09107 0.000001000.00000 132 D70 0.07895 -0.06894 0.000001000.00000 133 D71 0.12098 0.04175 0.000001000.00000 134 D72 0.14340 -0.07093 0.000001000.00000 135 D73 0.07301 -0.04880 0.000001000.00000 136 D74 0.08487 0.00403 0.000001000.00000 137 D75 0.02432 0.07861 0.000001000.00000 138 D76 0.09153 0.05682 0.000001000.00000 RFO step: Lambda0=1.062227993D-03 Lambda=-7.67934745D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03115045 RMS(Int)= 0.00179168 Iteration 2 RMS(Cart)= 0.00123568 RMS(Int)= 0.00121989 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00121989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09899 -0.00069 0.00000 -0.00335 -0.00331 2.09568 R2 2.09821 -0.00146 0.00000 -0.00481 -0.00458 2.09363 R3 2.63316 -0.01246 0.00000 -0.02281 -0.02230 2.61086 R4 3.46015 0.00530 0.00000 0.04777 0.04791 3.50806 R5 4.88194 0.00003 0.00000 -0.01203 -0.01222 4.86972 R6 4.80589 0.00205 0.00000 -0.01388 -0.01341 4.79248 R7 2.06741 0.00023 0.00000 0.00638 0.00626 2.07368 R8 2.06573 -0.00022 0.00000 -0.00596 -0.00568 2.06004 R9 4.84907 0.00006 0.00000 -0.18784 -0.19051 4.65856 R10 4.03523 0.00199 0.00000 0.03576 0.03825 4.07347 R11 5.44366 0.00017 0.00000 0.05541 0.05478 5.49845 R12 2.10006 -0.00089 0.00000 -0.00301 -0.00284 2.09722 R13 2.08959 0.00004 0.00000 -0.00239 -0.00239 2.08720 R14 2.63389 -0.00183 0.00000 0.00848 0.00843 2.64232 R15 2.07934 0.00022 0.00000 -0.00063 -0.00063 2.07871 R16 2.64344 0.00750 0.00000 0.00547 0.00515 2.64858 R17 2.09049 0.00037 0.00000 -0.00188 -0.00188 2.08861 R18 2.57626 -0.00654 0.00000 -0.00094 -0.00107 2.57519 R19 2.07665 -0.00170 0.00000 -0.00778 -0.00651 2.07014 R20 2.07563 0.00012 0.00000 0.00023 0.00023 2.07586 A1 1.94915 0.00106 0.00000 0.01145 0.01137 1.96052 A2 2.07003 -0.00047 0.00000 0.01276 0.01259 2.08262 A3 1.67784 -0.00060 0.00000 -0.01656 -0.01659 1.66125 A4 2.05238 -0.00015 0.00000 -0.00622 -0.00638 2.04600 A5 1.80445 -0.00077 0.00000 -0.01203 -0.01216 1.79229 A6 1.83955 0.00069 0.00000 0.00193 0.00222 1.84177 A7 1.09327 0.00122 0.00000 0.01211 0.01220 1.10547 A8 1.32418 0.00072 0.00000 0.01449 0.01454 1.33872 A9 2.08757 -0.00092 0.00000 -0.00757 -0.00710 2.08048 A10 2.13236 0.00169 0.00000 0.04178 0.04013 2.17248 A11 1.84751 0.00123 0.00000 0.01424 0.01301 1.86052 A12 2.06126 -0.00065 0.00000 -0.02712 -0.03216 2.02910 A13 1.63032 0.00006 0.00000 0.02988 0.02949 1.65981 A14 1.17117 0.00065 0.00000 0.05599 0.05618 1.22735 A15 1.44625 -0.00045 0.00000 -0.01911 -0.02095 1.42530 A16 1.47943 0.00003 0.00000 -0.07049 -0.06939 1.41004 A17 1.73931 -0.00091 0.00000 -0.01542 -0.01550 1.72381 A18 1.79600 0.00014 0.00000 0.00341 0.00337 1.79937 A19 1.77328 -0.00006 0.00000 -0.01581 -0.01545 1.75784 A20 1.96679 -0.00011 0.00000 0.00343 0.00343 1.97022 A21 2.04839 0.00107 0.00000 0.00466 0.00423 2.05261 A22 2.06827 -0.00041 0.00000 0.00995 0.00982 2.07809 A23 1.04376 0.00148 0.00000 0.01051 0.01059 1.05435 A24 1.15192 0.00041 0.00000 0.01173 0.01156 1.16348 A25 1.65404 0.00064 0.00000 0.02059 0.02091 1.67496 A26 1.77203 -0.00179 0.00000 -0.04374 -0.04374 1.72829 A27 2.08925 -0.00010 0.00000 0.00041 0.00035 2.08961 A28 2.12100 -0.00060 0.00000 -0.00788 -0.00807 2.11293 A29 2.06133 0.00061 0.00000 0.00589 0.00609 2.06742 A30 1.68461 -0.00172 0.00000 0.03603 0.03565 1.72026 A31 2.06629 -0.00059 0.00000 -0.03263 -0.03200 2.03429 A32 0.95135 0.00015 0.00000 -0.04060 -0.04140 0.90995 A33 2.02368 0.00213 0.00000 0.01385 0.01449 2.03817 A34 2.19658 -0.00278 0.00000 -0.02196 -0.02277 2.17381 A35 2.06123 0.00060 0.00000 0.00697 0.00689 2.06813 A36 1.63882 0.00157 0.00000 0.03521 0.03707 1.67589 A37 1.08848 0.00041 0.00000 0.08020 0.08047 1.16895 A38 2.08762 -0.00097 0.00000 -0.07063 -0.07228 2.01535 A39 2.20831 0.00098 0.00000 -0.00465 -0.01126 2.19705 A40 2.09431 -0.00129 0.00000 0.00315 0.00328 2.09760 A41 1.97668 0.00026 0.00000 -0.00424 0.00020 1.97688 A42 2.09475 -0.00024 0.00000 -0.10606 -0.10628 1.98848 D1 2.36183 -0.00145 0.00000 -0.01916 -0.01947 2.34236 D2 -1.44868 -0.00087 0.00000 0.00275 0.00268 -1.44601 D3 -2.16902 0.00130 0.00000 0.01916 0.01955 -2.14947 D4 1.63411 0.00087 0.00000 -0.01037 -0.00986 1.62424 D5 0.62470 -0.00149 0.00000 -0.05086 -0.05050 0.57420 D6 -2.58604 0.00063 0.00000 0.07056 0.07166 -2.51438 D7 2.43018 -0.00101 0.00000 -0.00815 -0.00877 2.42141 D8 3.05840 -0.00043 0.00000 -0.02046 -0.02015 3.03825 D9 -0.15235 0.00169 0.00000 0.10096 0.10201 -0.05034 D10 -1.41932 0.00005 0.00000 0.02225 0.02158 -1.39774 D11 -1.22615 -0.00100 0.00000 -0.03752 -0.03718 -1.26333 D12 1.84630 0.00112 0.00000 0.08389 0.08497 1.93127 D13 0.57933 -0.00052 0.00000 0.00519 0.00455 0.58387 D14 -1.44286 0.00133 0.00000 -0.00354 -0.00344 -1.44630 D15 0.58396 0.00094 0.00000 -0.00407 -0.00400 0.57995 D16 2.73330 0.00052 0.00000 0.00177 0.00180 2.73511 D17 2.84985 0.00057 0.00000 -0.00778 -0.00783 2.84203 D18 -1.40652 0.00018 0.00000 -0.00830 -0.00839 -1.41491 D19 0.74283 -0.00024 0.00000 -0.00247 -0.00258 0.74025 D20 0.68539 0.00079 0.00000 0.00432 0.00431 0.68971 D21 2.71221 0.00041 0.00000 0.00380 0.00375 2.71596 D22 -1.42163 -0.00002 0.00000 0.00964 0.00956 -1.41207 D23 -1.11440 -0.00017 0.00000 -0.01782 -0.01780 -1.13220 D24 0.55134 0.00041 0.00000 0.00691 0.00680 0.55814 D25 2.65404 -0.00007 0.00000 -0.00419 -0.00396 2.65008 D26 -1.53534 0.00037 0.00000 -0.00157 -0.00145 -1.53679 D27 1.83240 0.00085 0.00000 -0.00111 -0.00318 1.82922 D28 -1.24284 -0.00127 0.00000 -0.12030 -0.11825 -1.36109 D29 -0.09453 -0.00038 0.00000 -0.03465 -0.03519 -0.12972 D30 -1.16875 -0.00268 0.00000 -0.04223 -0.04413 -1.21288 D31 1.90469 -0.00060 0.00000 0.07813 0.07561 1.98031 D32 0.48681 -0.00140 0.00000 -0.00673 -0.00609 0.48072 D33 0.33813 0.00175 0.00000 0.00834 0.00925 0.34737 D34 -1.92422 0.00172 0.00000 0.06345 0.06284 -1.86138 D35 2.57142 0.00082 0.00000 0.00218 0.00311 2.57453 D36 2.46924 0.00110 0.00000 0.01492 0.01669 2.48593 D37 0.20690 0.00106 0.00000 0.07003 0.07028 0.27718 D38 -1.58065 0.00016 0.00000 0.00875 0.01055 -1.57010 D39 -1.73442 0.00025 0.00000 -0.03769 -0.03664 -1.77106 D40 2.28642 0.00022 0.00000 0.01742 0.01695 2.30337 D41 0.49887 -0.00069 0.00000 -0.04386 -0.04278 0.45609 D42 0.25692 0.00124 0.00000 0.07024 0.06587 0.32279 D43 0.61103 -0.00133 0.00000 -0.02313 -0.02345 0.58759 D44 2.77911 -0.00024 0.00000 0.00394 0.00370 2.78281 D45 -1.65761 0.00093 0.00000 0.01744 0.01912 -1.63849 D46 -1.38024 -0.00040 0.00000 0.00103 0.00110 -1.37914 D47 2.40689 -0.00098 0.00000 -0.02800 -0.02775 2.37913 D48 -1.74091 -0.00068 0.00000 -0.03201 -0.03209 -1.77300 D49 1.23449 -0.00126 0.00000 -0.04270 -0.04261 1.19188 D50 -2.19437 0.00117 0.00000 0.02762 0.02759 -2.16678 D51 2.66779 0.00004 0.00000 -0.00587 -0.00597 2.66182 D52 -0.64000 -0.00055 0.00000 -0.01655 -0.01649 -0.65648 D53 1.63087 0.00041 0.00000 -0.00055 -0.00054 1.63034 D54 0.20985 -0.00073 0.00000 -0.03404 -0.03410 0.17575 D55 -3.09794 -0.00132 0.00000 -0.04472 -0.04461 3.14063 D56 0.39430 -0.00095 0.00000 0.00959 0.01039 0.40469 D57 -1.80488 -0.00010 0.00000 0.01780 0.01706 -1.78782 D58 1.27270 -0.00095 0.00000 -0.00342 -0.00470 1.26799 D59 -0.80625 -0.00041 0.00000 0.02099 0.02195 -0.78430 D60 -3.00543 0.00044 0.00000 0.02920 0.02861 -2.97681 D61 0.07215 -0.00041 0.00000 0.00798 0.00685 0.07900 D62 2.17172 -0.00105 0.00000 0.01000 0.01105 2.18277 D63 -0.02746 -0.00020 0.00000 0.01820 0.01772 -0.00974 D64 3.05012 -0.00105 0.00000 -0.00302 -0.00405 3.04607 D65 0.43743 0.00003 0.00000 0.01558 0.01586 0.45329 D66 1.45188 0.00150 0.00000 0.15093 0.15074 1.60262 D67 -1.79093 0.00073 0.00000 0.07615 0.07708 -1.71385 D68 -0.78302 -0.00020 0.00000 -0.02283 -0.02316 -0.80618 D69 0.23144 0.00126 0.00000 0.11252 0.11172 0.34315 D70 -3.01137 0.00050 0.00000 0.03775 0.03806 -2.97331 D71 2.29332 -0.00102 0.00000 -0.04427 -0.04505 2.24828 D72 -2.97540 0.00044 0.00000 0.09109 0.08983 -2.88557 D73 0.06497 -0.00033 0.00000 0.01631 0.01617 0.08114 D74 -0.12164 -0.00056 0.00000 -0.03237 -0.03075 -0.15239 D75 -1.39579 -0.00248 0.00000 -0.16252 -0.15987 -1.55566 D76 1.84120 -0.00168 0.00000 -0.09242 -0.09082 1.75038 Item Value Threshold Converged? Maximum Force 0.012463 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.178147 0.001800 NO RMS Displacement 0.031565 0.001200 NO Predicted change in Energy=-3.549143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882115 -1.070779 0.642052 2 1 0 -1.347211 -2.036638 0.746176 3 1 0 -2.854923 -1.069076 1.172231 4 6 0 -1.159275 0.106650 0.643675 5 1 0 -0.149497 0.115557 0.214226 6 1 0 -1.501869 1.040411 1.089881 7 6 0 -2.381098 -1.345075 -1.124849 8 1 0 -1.442868 -1.016885 -1.618480 9 1 0 -2.533375 -2.437870 -1.175135 10 6 0 -3.491099 -0.499652 -1.215799 11 1 0 -4.504995 -0.923637 -1.168254 12 6 0 -3.346193 0.893114 -1.155748 13 1 0 -4.274464 1.487215 -1.072578 14 6 0 -2.150338 1.543882 -1.096838 15 1 0 -1.178604 1.128916 -1.385963 16 1 0 -2.118175 2.622877 -0.893279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108985 0.000000 3 H 1.107903 1.841438 0.000000 4 C 1.381607 2.153952 2.130006 0.000000 5 H 2.142988 2.519809 3.104910 1.097342 0.000000 6 H 2.191406 3.100046 2.507483 1.090129 1.857697 7 C 1.856384 2.246757 2.361623 2.593845 2.984395 8 H 2.303443 2.576945 3.128049 2.541673 2.512776 9 H 2.365427 2.293340 2.736260 3.416255 3.759413 10 C 2.523218 3.287542 2.536070 3.043460 3.686429 11 H 3.190355 3.856867 2.867362 3.941881 4.686315 12 C 3.038501 4.024512 3.083995 2.939228 3.563746 13 H 3.899568 4.928917 3.686311 3.815218 4.533505 14 C 3.151529 4.106317 3.531666 2.465204 2.786102 15 H 3.073505 3.820363 3.766374 2.272627 2.155588 16 H 4.007002 4.999328 4.294141 3.100503 3.374746 6 7 8 9 10 6 H 0.000000 7 C 3.371738 0.000000 8 H 3.401641 1.109800 0.000000 9 H 4.277001 1.104499 1.845253 0.000000 10 C 3.412475 1.398254 2.150566 2.162309 0.000000 11 H 4.239743 2.165741 3.096453 2.486008 1.100005 12 C 2.909652 2.437592 2.735848 3.428776 1.401571 13 H 3.544452 3.407262 3.819223 4.295137 2.140517 14 C 2.335751 2.898294 2.707425 4.000899 2.447002 15 H 2.498426 2.763115 2.174479 3.821231 2.833517 16 H 2.610930 3.983390 3.772244 5.085567 3.426241 11 12 13 14 15 11 H 0.000000 12 C 2.154893 0.000000 13 H 2.423738 1.105243 0.000000 14 C 3.411475 1.362732 2.125021 0.000000 15 H 3.914748 2.192497 3.132242 1.095471 0.000000 16 H 4.283723 2.137521 2.443657 1.098500 1.832335 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 -1.543503 0.090500 -0.426812 2 1 0 -2.538577 -0.188330 -0.024409 3 1 0 -1.381821 -0.293760 -1.453287 4 6 0 -1.015291 1.331153 -0.125794 5 1 0 -1.238448 1.786237 0.847478 6 1 0 -0.417051 1.930226 -0.812526 7 6 0 -0.596278 -1.118989 0.615331 8 1 0 -0.522267 -0.518826 1.545913 9 1 0 -1.294081 -1.970158 0.707524 10 6 0 0.562979 -1.270971 -0.151571 11 1 0 0.686257 -2.163336 -0.782838 12 6 0 1.476527 -0.218143 -0.297799 13 1 0 2.281029 -0.356792 -1.042860 14 6 0 1.380403 0.982603 0.339387 15 1 0 0.793741 1.185329 1.242042 16 1 0 2.042191 1.812494 0.056509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6892751 3.6029375 2.4119065 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 142.2272977521 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.007081 0.003840 -0.012651 Ang= -1.72 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) = 0.125221853746 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.001585954 -0.000320188 0.008377801 2 1 0.001390219 0.001083493 -0.002529510 3 1 0.000152276 -0.001124163 0.000371101 4 6 -0.000357846 0.004185996 -0.005470933 5 1 0.001797169 0.001072246 0.002956953 6 1 -0.001698907 0.000283258 0.004702720 7 6 -0.005686720 0.003936299 -0.006112005 8 1 0.000061328 -0.002110859 0.001258420 9 1 -0.001678552 0.000385305 0.000505046 10 6 0.003509612 -0.005020822 -0.002134476 11 1 0.000122802 -0.000189319 0.000164138 12 6 -0.001664041 0.003579786 -0.003045749 13 1 -0.000103990 -0.000011945 0.001160574 14 6 0.004732209 -0.003389385 0.003169801 15 1 -0.001857452 -0.002191143 -0.005387821 16 1 -0.000304061 -0.000168558 0.002013940 ------------------------------------------------------------------- Cartesian Forces: Max 0.008377801 RMS 0.002950072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233948 RMS 0.000915512 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 --- -0.02140 0.00160 0.00365 0.00635 0.00940 Eigenvalues --- 0.01327 0.01488 0.01540 0.01661 0.01993 Eigenvalues --- 0.02228 0.02341 0.02405 0.02714 0.02783 Eigenvalues --- 0.03337 0.03577 0.03891 0.04057 0.04330 Eigenvalues --- 0.04928 0.05270 0.05519 0.06217 0.07517 Eigenvalues --- 0.08483 0.10167 0.10598 0.28014 0.31006 Eigenvalues --- 0.31210 0.33747 0.34820 0.36229 0.36633 Eigenvalues --- 0.37262 0.37895 0.38008 0.45949 0.51637 Eigenvalues --- 0.60631 0.683901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 R10 D66 D52 1 0.38062 0.36863 0.26345 -0.19142 0.17966 D6 D3 D67 R11 D5 1 -0.16553 0.16329 -0.14815 0.14489 -0.13931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00259 -0.01515 -0.00018 -0.02140 2 R2 0.00915 -0.02222 -0.00583 0.00160 3 R3 0.03215 -0.09498 0.00008 0.00365 4 R4 -0.13153 0.36863 -0.00037 0.00635 5 R5 0.16372 0.06636 -0.00178 0.00940 6 R6 0.18753 0.02551 0.00073 0.01327 7 R7 0.00049 -0.00040 -0.00057 0.01488 8 R8 -0.01527 -0.00436 -0.00027 0.01540 9 R9 0.01559 0.38062 0.00014 0.01661 10 R10 0.08320 0.26345 -0.00136 0.01993 11 R11 0.31806 0.14489 0.00018 0.02228 12 R12 0.00182 -0.01311 -0.00097 0.02341 13 R13 0.00005 -0.01076 -0.00068 0.02405 14 R14 0.03608 -0.07808 -0.00031 0.02714 15 R15 -0.00418 0.00277 0.00039 0.02783 16 R16 -0.01771 0.05926 -0.00030 0.03337 17 R17 -0.00317 -0.00004 0.00045 0.03577 18 R18 0.02612 -0.05137 -0.00017 0.03891 19 R19 -0.00431 -0.00813 0.00063 0.04057 20 R20 -0.00089 -0.00232 0.00075 0.04330 21 A1 -0.03570 0.02135 0.00106 0.04928 22 A2 -0.02009 0.06403 -0.00017 0.05270 23 A3 0.07333 -0.07916 -0.00088 0.05519 24 A4 -0.01777 0.03698 0.00471 0.06217 25 A5 0.07668 -0.07625 0.00027 0.07517 26 A6 -0.03087 -0.03762 0.00311 0.08483 27 A7 -0.07182 0.05272 -0.00006 0.10167 28 A8 -0.05122 0.07840 -0.00149 0.10598 29 A9 -0.00837 0.03873 0.00060 0.28014 30 A10 -0.00011 0.00963 -0.00043 0.31006 31 A11 -0.01171 -0.00878 0.00002 0.31210 32 A12 0.00567 -0.04719 0.00018 0.33747 33 A13 0.05606 0.04635 0.00005 0.34820 34 A14 0.01279 -0.07506 -0.00015 0.36229 35 A15 -0.03651 -0.06062 0.00062 0.36633 36 A16 -0.06713 0.06498 -0.00050 0.37262 37 A17 0.06694 -0.08714 0.00009 0.37895 38 A18 -0.02676 -0.06182 0.00088 0.38008 39 A19 0.07955 -0.03992 0.00027 0.45949 40 A20 -0.01075 0.01664 -0.00556 0.51637 41 A21 -0.04261 0.06097 0.00058 0.60631 42 A22 -0.02190 0.03911 0.00178 0.68390 43 A23 -0.06422 0.05499 0.000001000.00000 44 A24 -0.05810 0.07012 0.000001000.00000 45 A25 0.07473 -0.02419 0.000001000.00000 46 A26 -0.03266 0.01233 0.000001000.00000 47 A27 -0.01753 -0.00105 0.000001000.00000 48 A28 0.01092 0.03665 0.000001000.00000 49 A29 0.00407 -0.02666 0.000001000.00000 50 A30 -0.02400 -0.05291 0.000001000.00000 51 A31 0.11428 0.07185 0.000001000.00000 52 A32 -0.09440 0.01968 0.000001000.00000 53 A33 0.01551 -0.00894 0.000001000.00000 54 A34 0.00463 0.00543 0.000001000.00000 55 A35 -0.02060 0.00551 0.000001000.00000 56 A36 0.06022 -0.02081 0.000001000.00000 57 A37 -0.00557 -0.10999 0.000001000.00000 58 A38 0.00234 0.08776 0.000001000.00000 59 A39 0.00325 -0.01230 0.000001000.00000 60 A40 -0.01269 0.02313 0.000001000.00000 61 A41 -0.00131 -0.00498 0.000001000.00000 62 A42 0.02899 0.13287 0.000001000.00000 63 D1 0.10963 -0.12959 0.000001000.00000 64 D2 -0.00421 0.06085 0.000001000.00000 65 D3 -0.07481 0.16329 0.000001000.00000 66 D4 0.03718 -0.03381 0.000001000.00000 67 D5 0.11771 -0.13931 0.000001000.00000 68 D6 0.18355 -0.16553 0.000001000.00000 69 D7 0.17538 -0.06965 0.000001000.00000 70 D8 -0.00804 0.05536 0.000001000.00000 71 D9 0.05780 0.02914 0.000001000.00000 72 D10 0.04963 0.12502 0.000001000.00000 73 D11 0.05678 -0.04552 0.000001000.00000 74 D12 0.12262 -0.07174 0.000001000.00000 75 D13 0.11445 0.02415 0.000001000.00000 76 D14 -0.04838 -0.05085 0.000001000.00000 77 D15 -0.04508 -0.07994 0.000001000.00000 78 D16 -0.04711 -0.07679 0.000001000.00000 79 D17 -0.04764 -0.03502 0.000001000.00000 80 D18 -0.04434 -0.06410 0.000001000.00000 81 D19 -0.04637 -0.06095 0.000001000.00000 82 D20 -0.05041 -0.02323 0.000001000.00000 83 D21 -0.04712 -0.05232 0.000001000.00000 84 D22 -0.04914 -0.04917 0.000001000.00000 85 D23 0.02026 -0.12950 0.000001000.00000 86 D24 -0.07651 0.00561 0.000001000.00000 87 D25 -0.12103 0.00613 0.000001000.00000 88 D26 -0.10553 -0.02474 0.000001000.00000 89 D27 0.08716 0.05477 0.000001000.00000 90 D28 0.02651 0.08033 0.000001000.00000 91 D29 0.06793 0.02296 0.000001000.00000 92 D30 -0.03531 0.02684 0.000001000.00000 93 D31 0.02915 -0.00100 0.000001000.00000 94 D32 -0.04156 -0.03535 0.000001000.00000 95 D33 -0.17561 -0.06219 0.000001000.00000 96 D34 -0.15306 -0.07823 0.000001000.00000 97 D35 -0.14876 -0.00440 0.000001000.00000 98 D36 -0.16514 -0.00375 0.000001000.00000 99 D37 -0.14259 -0.01979 0.000001000.00000 100 D38 -0.13829 0.05404 0.000001000.00000 101 D39 -0.17995 -0.06474 0.000001000.00000 102 D40 -0.15740 -0.08078 0.000001000.00000 103 D41 -0.15309 -0.00694 0.000001000.00000 104 D42 -0.16973 -0.01190 0.000001000.00000 105 D43 -0.06032 -0.07705 0.000001000.00000 106 D44 0.00396 -0.08730 0.000001000.00000 107 D45 -0.12571 -0.12201 0.000001000.00000 108 D46 0.00218 0.08621 0.000001000.00000 109 D47 0.12138 -0.10062 0.000001000.00000 110 D48 -0.04069 0.01757 0.000001000.00000 111 D49 -0.05716 0.07404 0.000001000.00000 112 D50 -0.08620 0.13718 0.000001000.00000 113 D51 -0.15251 0.12319 0.000001000.00000 114 D52 -0.16898 0.17966 0.000001000.00000 115 D53 0.03722 -0.05416 0.000001000.00000 116 D54 -0.02908 -0.06815 0.000001000.00000 117 D55 -0.04556 -0.01168 0.000001000.00000 118 D56 0.06087 0.02898 0.000001000.00000 119 D57 -0.07257 -0.01713 0.000001000.00000 120 D58 -0.08000 0.01083 0.000001000.00000 121 D59 0.14870 -0.05766 0.000001000.00000 122 D60 0.01526 -0.10377 0.000001000.00000 123 D61 0.00783 -0.07580 0.000001000.00000 124 D62 0.13028 0.00054 0.000001000.00000 125 D63 -0.00316 -0.04557 0.000001000.00000 126 D64 -0.01059 -0.01761 0.000001000.00000 127 D65 -0.01160 -0.04080 0.000001000.00000 128 D66 0.02564 -0.19142 0.000001000.00000 129 D67 -0.05459 -0.14815 0.000001000.00000 130 D68 0.12345 0.03021 0.000001000.00000 131 D69 0.16070 -0.12042 0.000001000.00000 132 D70 0.08047 -0.07714 0.000001000.00000 133 D71 0.11757 0.05797 0.000001000.00000 134 D72 0.15481 -0.09266 0.000001000.00000 135 D73 0.07458 -0.04939 0.000001000.00000 136 D74 0.07887 0.01223 0.000001000.00000 137 D75 0.00370 0.12217 0.000001000.00000 138 D76 0.08019 0.07893 0.000001000.00000 RFO step: Lambda0=1.522392019D-06 Lambda=-5.66317235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02849127 RMS(Int)= 0.00143976 Iteration 2 RMS(Cart)= 0.00092390 RMS(Int)= 0.00092273 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00092273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09568 -0.00053 0.00000 -0.00670 -0.00659 2.08909 R2 2.09363 -0.00045 0.00000 -0.00775 -0.00749 2.08615 R3 2.61086 0.00129 0.00000 -0.00360 -0.00383 2.60703 R4 3.50806 0.00403 0.00000 0.14236 0.14206 3.65011 R5 4.86972 0.00028 0.00000 -0.01455 -0.01462 4.85510 R6 4.79248 0.00151 0.00000 0.00015 0.00082 4.79330 R7 2.07368 0.00038 0.00000 -0.00260 -0.00214 2.07153 R8 2.06004 0.00095 0.00000 0.00215 0.00203 2.06207 R9 4.65856 -0.00138 0.00000 -0.12499 -0.12727 4.53129 R10 4.07347 0.00061 0.00000 0.09723 0.09855 4.17202 R11 5.49845 0.00147 0.00000 0.05562 0.05585 5.55429 R12 2.09722 -0.00080 0.00000 -0.00523 -0.00524 2.09198 R13 2.08720 -0.00017 0.00000 -0.00542 -0.00542 2.08178 R14 2.64232 -0.00523 0.00000 -0.02111 -0.02093 2.62138 R15 2.07871 -0.00003 0.00000 0.00073 0.00073 2.07943 R16 2.64858 0.00198 0.00000 0.00060 0.00112 2.64971 R17 2.08861 0.00017 0.00000 -0.00097 -0.00097 2.08764 R18 2.57519 0.00039 0.00000 0.00366 0.00305 2.57824 R19 2.07014 0.00040 0.00000 -0.00152 -0.00121 2.06893 R20 2.07586 0.00020 0.00000 -0.00145 -0.00145 2.07441 A1 1.96052 0.00053 0.00000 0.01735 0.01564 1.97616 A2 2.08262 -0.00036 0.00000 0.01692 0.01629 2.09890 A3 1.66125 0.00007 0.00000 -0.04463 -0.04409 1.61715 A4 2.04600 0.00032 0.00000 0.01204 0.01170 2.05770 A5 1.79229 -0.00082 0.00000 -0.02849 -0.02850 1.76379 A6 1.84177 -0.00002 0.00000 -0.00059 -0.00088 1.84089 A7 1.10547 0.00064 0.00000 0.03399 0.03397 1.13945 A8 1.33872 -0.00017 0.00000 0.02714 0.02724 1.36596 A9 2.08048 0.00028 0.00000 0.00942 0.01003 2.09050 A10 2.17248 -0.00086 0.00000 -0.01307 -0.01406 2.15843 A11 1.86052 -0.00022 0.00000 -0.00471 -0.00554 1.85498 A12 2.02910 0.00054 0.00000 -0.00068 -0.00437 2.02473 A13 1.65981 0.00007 0.00000 0.04421 0.04342 1.70323 A14 1.22735 0.00093 0.00000 0.04146 0.04225 1.26960 A15 1.42530 0.00002 0.00000 -0.03640 -0.03702 1.38829 A16 1.41004 -0.00060 0.00000 -0.03946 -0.03938 1.37066 A17 1.72381 -0.00088 0.00000 -0.03819 -0.03782 1.68599 A18 1.79937 -0.00001 0.00000 -0.00983 -0.00975 1.78962 A19 1.75784 0.00060 0.00000 -0.02655 -0.02619 1.73164 A20 1.97022 0.00011 0.00000 0.01269 0.01174 1.98196 A21 2.05261 0.00079 0.00000 0.01939 0.01785 2.07046 A22 2.07809 -0.00073 0.00000 0.01421 0.01353 2.09162 A23 1.05435 0.00144 0.00000 0.02675 0.02678 1.08114 A24 1.16348 0.00061 0.00000 0.03042 0.03032 1.19381 A25 1.67496 -0.00001 0.00000 0.00923 0.00958 1.68454 A26 1.72829 -0.00089 0.00000 -0.04690 -0.04692 1.68136 A27 2.08961 -0.00029 0.00000 0.00008 -0.00008 2.08953 A28 2.11293 0.00011 0.00000 -0.00487 -0.00443 2.10851 A29 2.06742 0.00014 0.00000 0.00368 0.00338 2.07080 A30 1.72026 0.00050 0.00000 0.03364 0.03336 1.75362 A31 2.03429 -0.00079 0.00000 -0.03633 -0.03577 1.99853 A32 0.90995 -0.00018 0.00000 -0.02995 -0.03034 0.87962 A33 2.03817 -0.00013 0.00000 0.00648 0.00678 2.04495 A34 2.17381 -0.00047 0.00000 -0.01137 -0.01185 2.16196 A35 2.06813 0.00057 0.00000 0.00308 0.00296 2.07109 A36 1.67589 0.00064 0.00000 0.03802 0.03958 1.71547 A37 1.16895 0.00092 0.00000 0.06086 0.06182 1.23077 A38 2.01535 -0.00093 0.00000 -0.05948 -0.06078 1.95457 A39 2.19705 -0.00001 0.00000 -0.02004 -0.02494 2.17212 A40 2.09760 -0.00047 0.00000 -0.00098 -0.00046 2.09713 A41 1.97688 0.00038 0.00000 0.01249 0.01537 1.99224 A42 1.98848 -0.00124 0.00000 -0.08543 -0.08629 1.90218 D1 2.34236 -0.00118 0.00000 -0.05306 -0.05360 2.28876 D2 -1.44601 -0.00032 0.00000 0.01871 0.01930 -1.42671 D3 -2.14947 0.00104 0.00000 0.06608 0.06635 -2.08313 D4 1.62424 0.00047 0.00000 -0.00595 -0.00648 1.61776 D5 0.57420 -0.00123 0.00000 -0.09089 -0.09055 0.48365 D6 -2.51438 -0.00030 0.00000 0.01082 0.01039 -2.50399 D7 2.42141 -0.00116 0.00000 -0.03490 -0.03529 2.38612 D8 3.03825 -0.00027 0.00000 -0.01367 -0.01282 3.02542 D9 -0.05034 0.00067 0.00000 0.08803 0.08812 0.03778 D10 -1.39774 -0.00020 0.00000 0.04232 0.04244 -1.35530 D11 -1.26333 -0.00114 0.00000 -0.04312 -0.04274 -1.30607 D12 1.93127 -0.00020 0.00000 0.05859 0.05820 1.98948 D13 0.58387 -0.00107 0.00000 0.01287 0.01252 0.59640 D14 -1.44630 0.00128 0.00000 -0.00911 -0.00887 -1.45517 D15 0.57995 0.00110 0.00000 -0.01118 -0.01106 0.56889 D16 2.73511 0.00054 0.00000 -0.01009 -0.01007 2.72504 D17 2.84203 0.00087 0.00000 -0.00865 -0.00870 2.83333 D18 -1.41491 0.00069 0.00000 -0.01071 -0.01089 -1.42580 D19 0.74025 0.00013 0.00000 -0.00962 -0.00990 0.73035 D20 0.68971 0.00092 0.00000 -0.00832 -0.00808 0.68162 D21 2.71596 0.00074 0.00000 -0.01039 -0.01028 2.70569 D22 -1.41207 0.00018 0.00000 -0.00930 -0.00928 -1.42135 D23 -1.13220 0.00017 0.00000 -0.04773 -0.04723 -1.17943 D24 0.55814 0.00051 0.00000 0.01369 0.01304 0.57119 D25 2.65008 0.00012 0.00000 0.00586 0.00567 2.65575 D26 -1.53679 0.00007 0.00000 0.00194 0.00167 -1.53512 D27 1.82922 -0.00055 0.00000 -0.00456 -0.00464 1.82458 D28 -1.36109 -0.00145 0.00000 -0.09846 -0.09840 -1.45950 D29 -0.12972 -0.00042 0.00000 -0.03032 -0.03031 -0.16003 D30 -1.21288 -0.00052 0.00000 -0.02848 -0.02757 -1.24045 D31 1.98031 0.00039 0.00000 0.07022 0.06948 2.04978 D32 0.48072 0.00004 0.00000 -0.00389 -0.00402 0.47670 D33 0.34737 0.00006 0.00000 -0.01313 -0.01277 0.33460 D34 -1.86138 0.00053 0.00000 0.03727 0.03695 -1.82442 D35 2.57453 -0.00054 0.00000 -0.01811 -0.01770 2.55683 D36 2.48593 0.00032 0.00000 0.01384 0.01488 2.50082 D37 0.27718 0.00079 0.00000 0.06424 0.06461 0.34180 D38 -1.57010 -0.00027 0.00000 0.00886 0.00996 -1.56014 D39 -1.77106 0.00080 0.00000 -0.00570 -0.00503 -1.77609 D40 2.30337 0.00127 0.00000 0.04470 0.04470 2.34807 D41 0.45609 0.00020 0.00000 -0.01068 -0.00995 0.44614 D42 0.32279 0.00073 0.00000 0.05500 0.05175 0.37454 D43 0.58759 0.00054 0.00000 0.00339 0.00372 0.59130 D44 2.78281 0.00031 0.00000 0.01600 0.01604 2.79885 D45 -1.63849 0.00152 0.00000 0.03539 0.03704 -1.60146 D46 -1.37914 -0.00031 0.00000 0.02044 0.02033 -1.35881 D47 2.37913 -0.00028 0.00000 -0.05334 -0.05392 2.32521 D48 -1.77300 -0.00037 0.00000 -0.02366 -0.02372 -1.79672 D49 1.19188 -0.00064 0.00000 -0.03065 -0.03066 1.16122 D50 -2.16678 0.00055 0.00000 0.06116 0.06142 -2.10536 D51 2.66182 0.00003 0.00000 0.03059 0.03078 2.69260 D52 -0.65648 -0.00024 0.00000 0.02360 0.02384 -0.63265 D53 1.63034 0.00024 0.00000 -0.01692 -0.01709 1.61325 D54 0.17575 -0.00028 0.00000 -0.04750 -0.04773 0.12802 D55 3.14063 -0.00056 0.00000 -0.05448 -0.05467 3.08597 D56 0.40469 -0.00014 0.00000 0.00592 0.00610 0.41079 D57 -1.78782 0.00055 0.00000 0.02314 0.02249 -1.76534 D58 1.26799 0.00020 0.00000 -0.00170 -0.00277 1.26522 D59 -0.78430 -0.00032 0.00000 -0.00255 -0.00203 -0.78634 D60 -2.97681 0.00037 0.00000 0.01467 0.01435 -2.96246 D61 0.07900 0.00002 0.00000 -0.01017 -0.01090 0.06810 D62 2.18277 -0.00063 0.00000 -0.00980 -0.00923 2.17353 D63 -0.00974 0.00006 0.00000 0.00743 0.00715 -0.00259 D64 3.04607 -0.00029 0.00000 -0.01741 -0.01810 3.02797 D65 0.45329 0.00041 0.00000 0.01358 0.01403 0.46731 D66 1.60262 0.00204 0.00000 0.12229 0.12159 1.72421 D67 -1.71385 0.00134 0.00000 0.06014 0.06088 -1.65297 D68 -0.80618 -0.00070 0.00000 -0.02280 -0.02273 -0.82891 D69 0.34315 0.00093 0.00000 0.08591 0.08484 0.42799 D70 -2.97331 0.00023 0.00000 0.02376 0.02412 -2.94919 D71 2.24828 -0.00109 0.00000 -0.04790 -0.04818 2.20010 D72 -2.88557 0.00055 0.00000 0.06081 0.05938 -2.82619 D73 0.08114 -0.00016 0.00000 -0.00134 -0.00133 0.07982 D74 -0.15239 -0.00035 0.00000 -0.02439 -0.02297 -0.17536 D75 -1.55566 -0.00196 0.00000 -0.13593 -0.13321 -1.68887 D76 1.75038 -0.00123 0.00000 -0.07657 -0.07464 1.67574 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.133990 0.001800 NO RMS Displacement 0.028838 0.001200 NO Predicted change in Energy=-2.978314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878368 -1.031294 0.660654 2 1 0 -1.359890 -2.004480 0.739522 3 1 0 -2.862388 -1.020472 1.160929 4 6 0 -1.153791 0.142430 0.636085 5 1 0 -0.129343 0.141725 0.245986 6 1 0 -1.484049 1.067317 1.111726 7 6 0 -2.397735 -1.354788 -1.171428 8 1 0 -1.447835 -1.023415 -1.633369 9 1 0 -2.539114 -2.447140 -1.190593 10 6 0 -3.499475 -0.514849 -1.241635 11 1 0 -4.513377 -0.939816 -1.194067 12 6 0 -3.348787 0.876320 -1.152164 13 1 0 -4.269003 1.477165 -1.039832 14 6 0 -2.141558 1.506701 -1.070605 15 1 0 -1.198520 1.088717 -1.437514 16 1 0 -2.092867 2.574888 -0.822375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105500 0.000000 3 H 1.103942 1.844818 0.000000 4 C 1.379581 2.159259 2.132395 0.000000 5 H 2.146395 2.522701 3.107629 1.096208 0.000000 6 H 2.182458 3.096754 2.502220 1.091202 1.855116 7 C 1.931558 2.269571 2.401574 2.656344 3.064999 8 H 2.334086 2.569208 3.131943 2.568282 2.574479 9 H 2.422462 2.304748 2.769394 3.458576 3.817457 10 C 2.552138 3.274417 2.536503 3.075725 3.741911 11 H 3.223605 3.849253 2.877199 3.975868 4.739539 12 C 3.014537 3.979094 3.030644 2.924797 3.585983 13 H 3.859942 4.873488 3.613877 3.780841 4.535803 14 C 3.083495 4.026903 3.447599 2.397855 2.765064 15 H 3.059240 3.785946 3.737518 2.279752 2.207737 16 H 3.905116 4.893607 4.177591 2.987611 3.304104 6 7 8 9 10 6 H 0.000000 7 C 3.451697 0.000000 8 H 3.450799 1.107027 0.000000 9 H 4.331887 1.101630 1.847684 0.000000 10 C 3.479009 1.387177 2.149727 2.158390 0.000000 11 H 4.303730 2.156074 3.097987 2.483898 1.100389 12 C 2.939205 2.425431 2.730232 3.420882 1.402164 13 H 3.543042 3.396899 3.816304 4.291319 2.144998 14 C 2.321195 2.874702 2.683177 3.975588 2.441281 15 H 2.565270 2.734892 2.135794 3.789518 2.811439 16 H 2.526692 3.956911 3.744538 5.055244 3.420644 11 12 13 14 15 11 H 0.000000 12 C 2.157863 0.000000 13 H 2.434195 1.104731 0.000000 14 C 3.409723 1.364344 2.127872 0.000000 15 H 3.893904 2.179492 3.120403 1.094831 0.000000 16 H 4.283710 2.138044 2.447008 1.097732 1.840370 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 -1.533362 0.000668 -0.446967 2 1 0 -2.482357 -0.397664 -0.043397 3 1 0 -1.308968 -0.358578 -1.466416 4 6 0 -1.107182 1.266090 -0.100091 5 1 0 -1.406414 1.696475 0.862665 6 1 0 -0.592858 1.940576 -0.786575 7 6 0 -0.468626 -1.211053 0.615571 8 1 0 -0.470586 -0.603896 1.541241 9 1 0 -1.110068 -2.104777 0.673857 10 6 0 0.680801 -1.235816 -0.160614 11 1 0 0.883152 -2.102074 -0.808309 12 6 0 1.476349 -0.089942 -0.302523 13 1 0 2.274757 -0.121507 -1.065399 14 6 0 1.241005 1.084746 0.350282 15 1 0 0.693583 1.169661 1.294619 16 1 0 1.785854 1.993628 0.063772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725854 3.6818091 2.4262761 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 142.2271509901 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999015 -0.008949 0.001031 -0.043447 Ang= -5.09 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) = 0.122014115752 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.007553997 0.005306261 0.013788858 2 1 0.001356996 0.000673016 -0.003108451 3 1 -0.000693832 -0.001127835 0.000725197 4 6 -0.003838569 -0.002830008 -0.000401554 5 1 0.001332870 0.001036060 0.000732992 6 1 -0.001930246 0.001000308 0.003046294 7 6 -0.004737295 0.000346923 -0.012790103 8 1 0.000619927 -0.001944515 0.001914030 9 1 -0.001364813 -0.000227820 0.000667513 10 6 0.001325890 -0.005292079 -0.001783648 11 1 -0.000289047 0.000346517 0.000238154 12 6 -0.001128327 0.007139437 -0.001039175 13 1 -0.000207808 -0.000390738 0.001270344 14 6 0.001547963 -0.002614605 -0.001502079 15 1 0.000080343 -0.001419020 -0.003570501 16 1 0.000371951 -0.000001903 0.001812127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013788858 RMS 0.003663571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006908680 RMS 0.001103595 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 --- -0.02477 0.00174 0.00376 0.00640 0.00929 Eigenvalues --- 0.01329 0.01487 0.01543 0.01670 0.01988 Eigenvalues --- 0.02241 0.02361 0.02438 0.02726 0.02830 Eigenvalues --- 0.03349 0.03588 0.03936 0.04114 0.04349 Eigenvalues --- 0.04956 0.05352 0.05553 0.06199 0.07553 Eigenvalues --- 0.08520 0.10179 0.10621 0.28237 0.30988 Eigenvalues --- 0.31254 0.34009 0.34968 0.36305 0.36668 Eigenvalues --- 0.37269 0.37910 0.38137 0.45931 0.51664 Eigenvalues --- 0.60655 0.685121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R10 R9 D3 D52 1 0.45877 0.29993 0.27503 0.19913 0.18983 D5 D50 R11 D1 D23 1 -0.18873 0.17617 0.16810 -0.16441 -0.15139 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00151 -0.01732 0.00616 -0.02477 2 R2 0.00774 -0.02452 -0.00560 0.00174 3 R3 0.03153 -0.09981 -0.00128 0.00376 4 R4 -0.11709 0.45877 -0.00061 0.00640 5 R5 0.16616 0.05845 -0.00112 0.00929 6 R6 0.18963 0.03288 0.00052 0.01329 7 R7 0.00032 0.00116 -0.00036 0.01487 8 R8 -0.01538 -0.00319 -0.00017 0.01543 9 R9 0.00662 0.27503 0.00006 0.01670 10 R10 0.09287 0.29993 -0.00099 0.01988 11 R11 0.32677 0.16810 0.00022 0.02241 12 R12 0.00123 -0.01619 -0.00102 0.02361 13 R13 -0.00046 -0.01348 -0.00065 0.02438 14 R14 0.03371 -0.08578 -0.00035 0.02726 15 R15 -0.00408 0.00321 0.00112 0.02830 16 R16 -0.01727 0.05960 -0.00063 0.03349 17 R17 -0.00322 -0.00117 0.00094 0.03588 18 R18 0.02660 -0.04795 -0.00052 0.03936 19 R19 -0.00513 -0.00633 -0.00039 0.04114 20 R20 -0.00102 -0.00268 0.00055 0.04349 21 A1 -0.02779 0.02034 0.00178 0.04956 22 A2 -0.01647 0.06790 -0.00040 0.05352 23 A3 0.06778 -0.10363 -0.00074 0.05553 24 A4 -0.01689 0.04171 0.00604 0.06199 25 A5 0.07470 -0.09224 -0.00031 0.07553 26 A6 -0.03083 -0.03570 0.00251 0.08520 27 A7 -0.06971 0.07572 -0.00075 0.10179 28 A8 -0.04921 0.09303 -0.00180 0.10621 29 A9 -0.00975 0.03894 0.00078 0.28237 30 A10 -0.00293 0.00495 -0.00134 0.30988 31 A11 -0.01478 -0.00896 0.00040 0.31254 32 A12 0.00316 -0.04814 -0.00057 0.34009 33 A13 0.06322 0.06332 0.00072 0.34968 34 A14 0.01792 -0.04136 -0.00187 0.36305 35 A15 -0.03742 -0.06910 0.00013 0.36668 36 A16 -0.07017 0.03302 -0.00023 0.37269 37 A17 0.06221 -0.10743 0.00023 0.37910 38 A18 -0.02894 -0.06218 0.00249 0.38137 39 A19 0.07663 -0.05981 -0.00441 0.45931 40 A20 -0.00738 0.01627 -0.00143 0.51664 41 A21 -0.03560 0.06582 -0.00060 0.60655 42 A22 -0.01818 0.04337 0.00192 0.68512 43 A23 -0.06271 0.07376 0.000001000.00000 44 A24 -0.05557 0.08971 0.000001000.00000 45 A25 0.07521 -0.01407 0.000001000.00000 46 A26 -0.03646 -0.02235 0.000001000.00000 47 A27 -0.01751 0.00107 0.000001000.00000 48 A28 0.00835 0.03425 0.000001000.00000 49 A29 0.00624 -0.02693 0.000001000.00000 50 A30 -0.02348 -0.02498 0.000001000.00000 51 A31 0.10995 0.03949 0.000001000.00000 52 A32 -0.09766 0.00028 0.000001000.00000 53 A33 0.01591 -0.00434 0.000001000.00000 54 A34 0.00292 -0.00402 0.000001000.00000 55 A35 -0.01962 0.00944 0.000001000.00000 56 A36 0.06575 0.00335 0.000001000.00000 57 A37 0.00140 -0.05659 0.000001000.00000 58 A38 -0.00286 0.03591 0.000001000.00000 59 A39 -0.00270 -0.02017 0.000001000.00000 60 A40 -0.01158 0.02403 0.000001000.00000 61 A41 -0.00194 -0.00305 0.000001000.00000 62 A42 0.02310 0.05908 0.000001000.00000 63 D1 0.10715 -0.16441 0.000001000.00000 64 D2 -0.00368 0.07145 0.000001000.00000 65 D3 -0.07070 0.19913 0.000001000.00000 66 D4 0.03704 -0.04023 0.000001000.00000 67 D5 0.10886 -0.18873 0.000001000.00000 68 D6 0.18507 -0.15062 0.000001000.00000 69 D7 0.17305 -0.09567 0.000001000.00000 70 D8 -0.01043 0.05166 0.000001000.00000 71 D9 0.06577 0.08976 0.000001000.00000 72 D10 0.05376 0.14471 0.000001000.00000 73 D11 0.05267 -0.06587 0.000001000.00000 74 D12 0.12888 -0.02776 0.000001000.00000 75 D13 0.11687 0.02719 0.000001000.00000 76 D14 -0.05291 -0.04946 0.000001000.00000 77 D15 -0.04864 -0.07972 0.000001000.00000 78 D16 -0.04948 -0.07655 0.000001000.00000 79 D17 -0.05066 -0.03317 0.000001000.00000 80 D18 -0.04639 -0.06342 0.000001000.00000 81 D19 -0.04724 -0.06025 0.000001000.00000 82 D20 -0.05330 -0.02258 0.000001000.00000 83 D21 -0.04903 -0.05283 0.000001000.00000 84 D22 -0.04988 -0.04966 0.000001000.00000 85 D23 0.01211 -0.15139 0.000001000.00000 86 D24 -0.07660 0.01570 0.000001000.00000 87 D25 -0.11972 0.01407 0.000001000.00000 88 D26 -0.10589 -0.02063 0.000001000.00000 89 D27 0.08791 0.04969 0.000001000.00000 90 D28 0.01696 0.01830 0.000001000.00000 91 D29 0.06658 0.00188 0.000001000.00000 92 D30 -0.03578 0.00232 0.000001000.00000 93 D31 0.03882 0.03224 0.000001000.00000 94 D32 -0.04195 -0.03564 0.000001000.00000 95 D33 -0.17708 -0.06172 0.000001000.00000 96 D34 -0.15255 -0.04264 0.000001000.00000 97 D35 -0.15151 -0.01354 0.000001000.00000 98 D36 -0.16511 0.00602 0.000001000.00000 99 D37 -0.14058 0.02511 0.000001000.00000 100 D38 -0.13954 0.05421 0.000001000.00000 101 D39 -0.17951 -0.06225 0.000001000.00000 102 D40 -0.15498 -0.04316 0.000001000.00000 103 D41 -0.15394 -0.01407 0.000001000.00000 104 D42 -0.16079 0.02517 0.000001000.00000 105 D43 -0.06129 -0.07463 0.000001000.00000 106 D44 0.00421 -0.07518 0.000001000.00000 107 D45 -0.12171 -0.09122 0.000001000.00000 108 D46 0.00538 0.09106 0.000001000.00000 109 D47 0.11881 -0.14368 0.000001000.00000 110 D48 -0.04082 -0.00331 0.000001000.00000 111 D49 -0.05872 0.04696 0.000001000.00000 112 D50 -0.08237 0.17617 0.000001000.00000 113 D51 -0.14934 0.13957 0.000001000.00000 114 D52 -0.16724 0.18983 0.000001000.00000 115 D53 0.03543 -0.06576 0.000001000.00000 116 D54 -0.03153 -0.10236 0.000001000.00000 117 D55 -0.04943 -0.05209 0.000001000.00000 118 D56 0.06163 0.02886 0.000001000.00000 119 D57 -0.06901 0.00021 0.000001000.00000 120 D58 -0.07867 0.01237 0.000001000.00000 121 D59 0.14936 -0.05883 0.000001000.00000 122 D60 0.01873 -0.08748 0.000001000.00000 123 D61 0.00906 -0.07533 0.000001000.00000 124 D62 0.12919 -0.00629 0.000001000.00000 125 D63 -0.00145 -0.03494 0.000001000.00000 126 D64 -0.01111 -0.02278 0.000001000.00000 127 D65 -0.00873 -0.02919 0.000001000.00000 128 D66 0.03747 -0.09427 0.000001000.00000 129 D67 -0.04967 -0.09006 0.000001000.00000 130 D68 0.12267 0.00622 0.000001000.00000 131 D69 0.16888 -0.05886 0.000001000.00000 132 D70 0.08174 -0.05465 0.000001000.00000 133 D71 0.11501 0.01771 0.000001000.00000 134 D72 0.16122 -0.04737 0.000001000.00000 135 D73 0.07408 -0.04316 0.000001000.00000 136 D74 0.07401 -0.00198 0.000001000.00000 137 D75 -0.01188 0.02585 0.000001000.00000 138 D76 0.07178 0.01839 0.000001000.00000 RFO step: Lambda0=1.447005863D-03 Lambda=-5.57436466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03426535 RMS(Int)= 0.00126570 Iteration 2 RMS(Cart)= 0.00095789 RMS(Int)= 0.00081684 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00081684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 -0.00009 0.00000 -0.00053 -0.00059 2.08850 R2 2.08615 0.00043 0.00000 -0.00091 -0.00067 2.08548 R3 2.60703 -0.00373 0.00000 0.00754 0.00729 2.61432 R4 3.65011 0.00691 0.00000 0.06097 0.06078 3.71090 R5 4.85510 0.00109 0.00000 -0.02091 -0.02083 4.83427 R6 4.79330 0.00300 0.00000 0.03131 0.03160 4.82490 R7 2.07153 0.00102 0.00000 0.00138 0.00113 2.07267 R8 2.06207 0.00136 0.00000 0.00582 0.00615 2.06822 R9 4.53129 0.00079 0.00000 -0.19438 -0.19628 4.33501 R10 4.17202 0.00075 0.00000 -0.03449 -0.03294 4.13908 R11 5.55429 0.00100 0.00000 -0.01121 -0.01148 5.54281 R12 2.09198 -0.00068 0.00000 -0.00233 -0.00240 2.08958 R13 2.08178 0.00039 0.00000 -0.00080 -0.00080 2.08098 R14 2.62138 -0.00200 0.00000 0.00432 0.00459 2.62597 R15 2.07943 0.00014 0.00000 0.00064 0.00064 2.08007 R16 2.64971 0.00402 0.00000 -0.00764 -0.00718 2.64253 R17 2.08764 0.00009 0.00000 -0.00159 -0.00159 2.08605 R18 2.57824 -0.00007 0.00000 0.01467 0.01437 2.59260 R19 2.06893 0.00162 0.00000 0.00574 0.00636 2.07529 R20 2.07441 0.00042 0.00000 0.00062 0.00062 2.07503 A1 1.97616 0.00077 0.00000 0.00406 0.00395 1.98011 A2 2.09890 -0.00017 0.00000 -0.00343 -0.00322 2.09568 A3 1.61715 -0.00067 0.00000 -0.01384 -0.01363 1.60352 A4 2.05770 0.00018 0.00000 0.00493 0.00494 2.06264 A5 1.76379 -0.00095 0.00000 -0.00585 -0.00591 1.75789 A6 1.84089 0.00023 0.00000 0.00877 0.00835 1.84923 A7 1.13945 0.00137 0.00000 0.02421 0.02413 1.16358 A8 1.36596 0.00040 0.00000 -0.00337 -0.00357 1.36239 A9 2.09050 -0.00019 0.00000 -0.00682 -0.00565 2.08485 A10 2.15843 -0.00013 0.00000 -0.00234 -0.00363 2.15480 A11 1.85498 0.00072 0.00000 0.00912 0.00867 1.86366 A12 2.02473 0.00026 0.00000 0.00199 0.00085 2.02558 A13 1.70323 -0.00061 0.00000 -0.01349 -0.01468 1.68855 A14 1.26960 0.00029 0.00000 0.05441 0.05517 1.32476 A15 1.38829 0.00073 0.00000 0.02064 0.01992 1.40820 A16 1.37066 0.00011 0.00000 -0.04674 -0.04658 1.32409 A17 1.68599 -0.00108 0.00000 -0.01208 -0.01200 1.67399 A18 1.78962 0.00028 0.00000 0.01075 0.01061 1.80023 A19 1.73164 -0.00045 0.00000 -0.01686 -0.01675 1.71489 A20 1.98196 -0.00023 0.00000 0.00349 0.00352 1.98548 A21 2.07046 0.00129 0.00000 0.00546 0.00515 2.07561 A22 2.09162 -0.00036 0.00000 0.00129 0.00136 2.09298 A23 1.08114 0.00181 0.00000 0.02257 0.02260 1.10373 A24 1.19381 0.00106 0.00000 0.00660 0.00644 1.20024 A25 1.68454 0.00022 0.00000 0.02188 0.02213 1.70667 A26 1.68136 -0.00124 0.00000 -0.03960 -0.03952 1.64185 A27 2.08953 0.00015 0.00000 0.00064 0.00045 2.08998 A28 2.10851 0.00009 0.00000 -0.00418 -0.00404 2.10447 A29 2.07080 -0.00025 0.00000 0.00151 0.00150 2.07230 A30 1.75362 -0.00012 0.00000 0.04477 0.04463 1.79825 A31 1.99853 -0.00071 0.00000 -0.05234 -0.05157 1.94696 A32 0.87962 0.00025 0.00000 -0.01942 -0.01918 0.86044 A33 2.04495 0.00022 0.00000 0.00672 0.00718 2.05214 A34 2.16196 -0.00112 0.00000 -0.01436 -0.01468 2.14727 A35 2.07109 0.00087 0.00000 0.00614 0.00585 2.07693 A36 1.71547 0.00035 0.00000 0.02845 0.02913 1.74460 A37 1.23077 0.00073 0.00000 0.08936 0.09019 1.32096 A38 1.95457 -0.00094 0.00000 -0.08446 -0.08567 1.86890 A39 2.17212 0.00036 0.00000 -0.01128 -0.01579 2.15632 A40 2.09713 -0.00043 0.00000 -0.00470 -0.00475 2.09238 A41 1.99224 0.00008 0.00000 0.00818 0.01207 2.00431 A42 1.90218 -0.00102 0.00000 -0.11129 -0.11070 1.79148 D1 2.28876 -0.00188 0.00000 -0.01741 -0.01751 2.27125 D2 -1.42671 -0.00046 0.00000 -0.00605 -0.00588 -1.43259 D3 -2.08313 0.00152 0.00000 0.00376 0.00383 -2.07930 D4 1.61776 0.00026 0.00000 -0.00436 -0.00468 1.61309 D5 0.48365 -0.00118 0.00000 -0.01050 -0.00992 0.47373 D6 -2.50399 -0.00075 0.00000 0.04688 0.04673 -2.45726 D7 2.38612 -0.00154 0.00000 -0.02448 -0.02514 2.36098 D8 3.02542 0.00049 0.00000 0.00093 0.00176 3.02718 D9 0.03778 0.00092 0.00000 0.05830 0.05841 0.09619 D10 -1.35530 0.00013 0.00000 -0.01306 -0.01346 -1.36876 D11 -1.30607 -0.00043 0.00000 0.00216 0.00269 -1.30338 D12 1.98948 0.00000 0.00000 0.05953 0.05934 2.04882 D13 0.59640 -0.00079 0.00000 -0.01183 -0.01253 0.58386 D14 -1.45517 0.00152 0.00000 0.03036 0.03043 -1.42474 D15 0.56889 0.00102 0.00000 0.03291 0.03292 0.60181 D16 2.72504 0.00056 0.00000 0.03167 0.03166 2.75670 D17 2.83333 0.00103 0.00000 0.03026 0.03026 2.86359 D18 -1.42580 0.00052 0.00000 0.03281 0.03275 -1.39305 D19 0.73035 0.00006 0.00000 0.03156 0.03149 0.76184 D20 0.68162 0.00116 0.00000 0.02379 0.02400 0.70563 D21 2.70569 0.00065 0.00000 0.02634 0.02649 2.73218 D22 -1.42135 0.00020 0.00000 0.02510 0.02523 -1.39612 D23 -1.17943 -0.00013 0.00000 0.00884 0.00912 -1.17031 D24 0.57119 0.00070 0.00000 0.03045 0.03053 0.60171 D25 2.65575 0.00069 0.00000 0.02200 0.02214 2.67788 D26 -1.53512 0.00023 0.00000 0.02004 0.01981 -1.51531 D27 1.82458 0.00007 0.00000 -0.02658 -0.02695 1.79763 D28 -1.45950 -0.00036 0.00000 -0.07999 -0.07985 -1.53934 D29 -0.16003 -0.00032 0.00000 -0.02577 -0.02537 -0.18540 D30 -1.24045 -0.00112 0.00000 -0.03665 -0.03627 -1.27672 D31 2.04978 -0.00067 0.00000 0.01944 0.01913 2.06891 D32 0.47670 -0.00003 0.00000 0.00913 0.00937 0.48607 D33 0.33460 0.00089 0.00000 0.02646 0.02707 0.36167 D34 -1.82442 0.00066 0.00000 0.05321 0.05165 -1.77277 D35 2.55683 0.00014 0.00000 -0.00298 -0.00174 2.55509 D36 2.50082 0.00067 0.00000 0.01624 0.01741 2.51823 D37 0.34180 0.00044 0.00000 0.04299 0.04199 0.38379 D38 -1.56014 -0.00008 0.00000 -0.01320 -0.01140 -1.57154 D39 -1.77609 0.00111 0.00000 0.02224 0.02240 -1.75369 D40 2.34807 0.00089 0.00000 0.04899 0.04698 2.39505 D41 0.44614 0.00036 0.00000 -0.00720 -0.00642 0.43973 D42 0.37454 0.00043 0.00000 0.03047 0.02816 0.40270 D43 0.59130 -0.00019 0.00000 0.01509 0.01540 0.60671 D44 2.79885 -0.00040 0.00000 0.02523 0.02510 2.82395 D45 -1.60146 0.00130 0.00000 0.06699 0.06825 -1.53321 D46 -1.35881 -0.00049 0.00000 -0.01300 -0.01299 -1.37180 D47 2.32521 -0.00159 0.00000 -0.03145 -0.03152 2.29370 D48 -1.79672 -0.00066 0.00000 -0.03937 -0.03933 -1.83605 D49 1.16122 -0.00074 0.00000 -0.05204 -0.05191 1.10931 D50 -2.10536 0.00135 0.00000 0.01404 0.01421 -2.09116 D51 2.69260 0.00051 0.00000 -0.01670 -0.01669 2.67590 D52 -0.63265 0.00043 0.00000 -0.02937 -0.02927 -0.66192 D53 1.61325 0.00009 0.00000 -0.00639 -0.00626 1.60699 D54 0.12802 -0.00075 0.00000 -0.03713 -0.03716 0.09087 D55 3.08597 -0.00083 0.00000 -0.04980 -0.04974 3.03623 D56 0.41079 -0.00041 0.00000 -0.00534 -0.00477 0.40602 D57 -1.76534 0.00044 0.00000 0.02330 0.02262 -1.74272 D58 1.26522 0.00019 0.00000 0.00787 0.00678 1.27200 D59 -0.78634 -0.00090 0.00000 0.01010 0.01096 -0.77538 D60 -2.96246 -0.00004 0.00000 0.03874 0.03835 -2.92411 D61 0.06810 -0.00030 0.00000 0.02331 0.02251 0.09061 D62 2.17353 -0.00093 0.00000 -0.00251 -0.00160 2.17194 D63 -0.00259 -0.00008 0.00000 0.02612 0.02579 0.02321 D64 3.02797 -0.00033 0.00000 0.01069 0.00995 3.03792 D65 0.46731 0.00030 0.00000 0.02141 0.02130 0.48861 D66 1.72421 0.00139 0.00000 0.14992 0.14935 1.87356 D67 -1.65297 0.00145 0.00000 0.10930 0.10980 -1.54317 D68 -0.82891 -0.00091 0.00000 -0.04706 -0.04739 -0.87629 D69 0.42799 0.00019 0.00000 0.08144 0.08067 0.50866 D70 -2.94919 0.00024 0.00000 0.04082 0.04112 -2.90807 D71 2.20010 -0.00121 0.00000 -0.06270 -0.06339 2.13671 D72 -2.82619 -0.00011 0.00000 0.06581 0.06467 -2.76152 D73 0.07982 -0.00006 0.00000 0.02519 0.02511 0.10493 D74 -0.17536 -0.00023 0.00000 -0.01653 -0.01665 -0.19201 D75 -1.68887 -0.00105 0.00000 -0.12046 -0.11890 -1.80777 D76 1.67574 -0.00104 0.00000 -0.08063 -0.07934 1.59640 Item Value Threshold Converged? Maximum Force 0.006909 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.179854 0.001800 NO RMS Displacement 0.034444 0.001200 NO Predicted change in Energy=-2.243627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881362 -0.997573 0.660104 2 1 0 -1.341373 -1.958568 0.739707 3 1 0 -2.865886 -1.004377 1.158678 4 6 0 -1.176814 0.192396 0.621459 5 1 0 -0.152721 0.200309 0.228829 6 1 0 -1.502695 1.103509 1.132837 7 6 0 -2.408242 -1.373319 -1.193925 8 1 0 -1.453134 -1.054176 -1.650671 9 1 0 -2.558112 -2.464280 -1.195494 10 6 0 -3.504917 -0.522954 -1.265954 11 1 0 -4.522838 -0.940844 -1.237657 12 6 0 -3.342213 0.860077 -1.138763 13 1 0 -4.250445 1.470186 -0.992280 14 6 0 -2.113481 1.462834 -1.043179 15 1 0 -1.200018 1.053788 -1.495173 16 1 0 -2.041849 2.512004 -0.727200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105186 0.000000 3 H 1.103590 1.846661 0.000000 4 C 1.383440 2.160487 2.138652 0.000000 5 H 2.146886 2.516870 3.110812 1.096808 0.000000 6 H 2.186644 3.091422 2.510407 1.094456 1.858879 7 C 1.963723 2.284657 2.424932 2.695087 3.096435 8 H 2.350800 2.558187 3.144962 2.606312 2.607168 9 H 2.460175 2.341196 2.787143 3.502460 3.861947 10 C 2.563376 3.280943 2.553227 3.081252 3.740950 11 H 3.253016 3.881682 2.914094 3.992044 4.748762 12 C 2.969995 3.934052 2.996883 2.869343 3.532486 13 H 3.799048 4.818593 3.559085 3.699204 4.460386 14 C 3.001442 3.934567 3.391374 2.293986 2.656417 15 H 3.052463 3.753525 3.748877 2.285314 2.190306 16 H 3.777234 4.756941 4.074372 2.819174 3.134762 6 7 8 9 10 6 H 0.000000 7 C 3.516889 0.000000 8 H 3.522211 1.105758 0.000000 9 H 4.389094 1.101208 1.848393 0.000000 10 C 3.522566 1.389606 2.154070 2.161053 0.000000 11 H 4.349699 2.158811 3.099437 2.486520 1.100726 12 C 2.933130 2.421445 2.737705 3.416047 1.398364 13 H 3.492951 3.394097 3.825027 4.287810 2.145534 14 C 2.288496 2.855410 2.672160 3.955138 2.434969 15 H 2.645849 2.727893 2.128792 3.782992 2.802002 16 H 2.394636 3.930370 3.730552 5.024861 3.412007 11 12 13 14 15 11 H 0.000000 12 C 2.155684 0.000000 13 H 2.438745 1.103892 0.000000 14 C 3.408884 1.371946 2.137584 0.000000 15 H 3.884071 2.180264 3.119519 1.098195 0.000000 16 H 4.282293 2.142240 2.456328 1.098058 1.850636 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 -1.507775 -0.094526 -0.454504 2 1 0 -2.424447 -0.557393 -0.045968 3 1 0 -1.263920 -0.431100 -1.476836 4 6 0 -1.160607 1.194295 -0.090744 5 1 0 -1.487506 1.587384 0.879619 6 1 0 -0.737040 1.924542 -0.787281 7 6 0 -0.358120 -1.282645 0.605156 8 1 0 -0.423761 -0.698892 1.541972 9 1 0 -0.926704 -2.225406 0.629088 10 6 0 0.793234 -1.187050 -0.167016 11 1 0 1.085115 -2.024972 -0.818390 12 6 0 1.455712 0.036346 -0.307902 13 1 0 2.232337 0.110014 -1.088930 14 6 0 1.086169 1.169466 0.371592 15 1 0 0.605607 1.155472 1.358960 16 1 0 1.488646 2.145041 0.068281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4899164 3.8068324 2.4651880 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 142.4580959005 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999121 -0.008008 0.001584 -0.041112 Ang= -4.80 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) = 0.119773062236 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.004632203 0.000185233 0.006230699 2 1 0.001097877 0.000940507 -0.002406310 3 1 -0.000128584 -0.000807618 0.000481640 4 6 -0.005519227 0.002470577 -0.003407487 5 1 0.001413029 0.000936307 0.001573355 6 1 -0.000633892 -0.001214701 0.004068079 7 6 -0.001231594 0.000620876 -0.004547727 8 1 0.000617491 -0.001660455 0.001708376 9 1 -0.001223834 0.000191071 0.000561968 10 6 -0.000579067 -0.000445058 -0.000828602 11 1 -0.000057634 0.000168093 0.000149947 12 6 -0.002109887 0.002540437 -0.002168731 13 1 0.000038506 -0.000171849 0.000834764 14 6 0.004577049 -0.004087229 0.001327108 15 1 -0.001569763 0.000443365 -0.003777484 16 1 0.000677327 -0.000109557 0.000200404 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230699 RMS 0.002263870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312300 RMS 0.000612162 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 --- -0.02711 0.00212 0.00421 0.00650 0.00928 Eigenvalues --- 0.01331 0.01486 0.01558 0.01671 0.01988 Eigenvalues --- 0.02252 0.02368 0.02465 0.02768 0.02838 Eigenvalues --- 0.03404 0.03603 0.03967 0.04142 0.04366 Eigenvalues --- 0.04969 0.05397 0.05607 0.06259 0.07574 Eigenvalues --- 0.08561 0.10177 0.10635 0.28697 0.31029 Eigenvalues --- 0.31333 0.34208 0.35086 0.36371 0.36705 Eigenvalues --- 0.37277 0.37920 0.38262 0.45947 0.51791 Eigenvalues --- 0.60640 0.686471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.43905 0.30793 0.28287 0.19280 0.18381 D5 D50 D6 R11 D1 1 -0.17116 0.16702 -0.15948 0.15845 -0.15476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00138 -0.01602 0.00057 -0.02711 2 R2 0.00649 -0.02327 -0.00485 0.00212 3 R3 0.03155 -0.09978 0.00191 0.00421 4 R4 -0.11063 0.43905 0.00025 0.00650 5 R5 0.16675 0.07304 -0.00075 0.00928 6 R6 0.19432 0.02710 0.00036 0.01331 7 R7 0.00033 0.00043 -0.00025 0.01486 8 R8 -0.01675 -0.00214 -0.00027 0.01558 9 R9 -0.01098 0.30793 0.00004 0.01671 10 R10 0.08853 0.28287 -0.00098 0.01988 11 R11 0.33042 0.15845 0.00052 0.02252 12 R12 0.00093 -0.01588 -0.00053 0.02368 13 R13 -0.00051 -0.01246 -0.00007 0.02465 14 R14 0.03352 -0.08590 0.00061 0.02768 15 R15 -0.00400 0.00328 0.00063 0.02838 16 R16 -0.01802 0.06164 0.00079 0.03404 17 R17 -0.00336 -0.00086 0.00018 0.03603 18 R18 0.02725 -0.05037 -0.00029 0.03967 19 R19 -0.00376 -0.00486 -0.00025 0.04142 20 R20 -0.00094 -0.00205 0.00092 0.04366 21 A1 -0.02570 0.01475 0.00210 0.04969 22 A2 -0.01601 0.06296 -0.00035 0.05397 23 A3 0.06520 -0.09667 -0.00003 0.05607 24 A4 -0.01861 0.04232 0.00216 0.06259 25 A5 0.07538 -0.08668 0.00012 0.07574 26 A6 -0.02858 -0.03486 -0.00191 0.08561 27 A7 -0.06769 0.06884 -0.00024 0.10177 28 A8 -0.04915 0.09021 -0.00084 0.10635 29 A9 -0.01131 0.04014 -0.00070 0.28697 30 A10 -0.00433 0.00481 -0.00040 0.31029 31 A11 -0.01418 -0.01414 0.00021 0.31333 32 A12 0.00136 -0.04606 -0.00032 0.34208 33 A13 0.06350 0.06628 0.00052 0.35086 34 A14 0.02339 -0.06055 -0.00076 0.36371 35 A15 -0.03346 -0.07099 0.00018 0.36705 36 A16 -0.07374 0.04590 -0.00003 0.37277 37 A17 0.06131 -0.09807 -0.00005 0.37920 38 A18 -0.02864 -0.05999 0.00044 0.38262 39 A19 0.07500 -0.05617 -0.00157 0.45947 40 A20 -0.00694 0.01307 0.00014 0.51791 41 A21 -0.03402 0.06002 0.00114 0.60640 42 A22 -0.01700 0.04029 0.00033 0.68647 43 A23 -0.06199 0.06533 0.000001000.00000 44 A24 -0.05457 0.08860 0.000001000.00000 45 A25 0.07641 -0.01635 0.000001000.00000 46 A26 -0.03968 -0.01815 0.000001000.00000 47 A27 -0.01629 -0.00016 0.000001000.00000 48 A28 0.00433 0.03819 0.000001000.00000 49 A29 0.00853 -0.02910 0.000001000.00000 50 A30 -0.02159 -0.02986 0.000001000.00000 51 A31 0.10457 0.05015 0.000001000.00000 52 A32 -0.10103 -0.00098 0.000001000.00000 53 A33 0.01602 -0.00633 0.000001000.00000 54 A34 0.00248 -0.00073 0.000001000.00000 55 A35 -0.01947 0.00882 0.000001000.00000 56 A36 0.07176 0.00021 0.000001000.00000 57 A37 0.01143 -0.07990 0.000001000.00000 58 A38 -0.01159 0.05033 0.000001000.00000 59 A39 -0.01054 -0.01308 0.000001000.00000 60 A40 -0.00939 0.02497 0.000001000.00000 61 A41 -0.00074 -0.00690 0.000001000.00000 62 A42 0.01453 0.08561 0.000001000.00000 63 D1 0.10698 -0.15476 0.000001000.00000 64 D2 -0.00512 0.06865 0.000001000.00000 65 D3 -0.07101 0.19280 0.000001000.00000 66 D4 0.03784 -0.03345 0.000001000.00000 67 D5 0.10814 -0.17116 0.000001000.00000 68 D6 0.19081 -0.15948 0.000001000.00000 69 D7 0.17223 -0.07773 0.000001000.00000 70 D8 -0.01130 0.05444 0.000001000.00000 71 D9 0.07138 0.06612 0.000001000.00000 72 D10 0.05280 0.14788 0.000001000.00000 73 D11 0.05336 -0.05583 0.000001000.00000 74 D12 0.13603 -0.04415 0.000001000.00000 75 D13 0.11745 0.03761 0.000001000.00000 76 D14 -0.05173 -0.05488 0.000001000.00000 77 D15 -0.04656 -0.08540 0.000001000.00000 78 D16 -0.04610 -0.08277 0.000001000.00000 79 D17 -0.04905 -0.03797 0.000001000.00000 80 D18 -0.04388 -0.06849 0.000001000.00000 81 D19 -0.04342 -0.06586 0.000001000.00000 82 D20 -0.05164 -0.03016 0.000001000.00000 83 D21 -0.04647 -0.06068 0.000001000.00000 84 D22 -0.04601 -0.05805 0.000001000.00000 85 D23 0.01115 -0.14635 0.000001000.00000 86 D24 -0.07495 0.01011 0.000001000.00000 87 D25 -0.11740 0.01075 0.000001000.00000 88 D26 -0.10431 -0.02520 0.000001000.00000 89 D27 0.08825 0.05114 0.000001000.00000 90 D28 0.01102 0.04542 0.000001000.00000 91 D29 0.06721 0.00885 0.000001000.00000 92 D30 -0.03797 0.01740 0.000001000.00000 93 D31 0.04351 0.01936 0.000001000.00000 94 D32 -0.03991 -0.03806 0.000001000.00000 95 D33 -0.17348 -0.07271 0.000001000.00000 96 D34 -0.14943 -0.05545 0.000001000.00000 97 D35 -0.15300 -0.02233 0.000001000.00000 98 D36 -0.16280 -0.00425 0.000001000.00000 99 D37 -0.13874 0.01301 0.000001000.00000 100 D38 -0.14231 0.04613 0.000001000.00000 101 D39 -0.17519 -0.06720 0.000001000.00000 102 D40 -0.15114 -0.04994 0.000001000.00000 103 D41 -0.15471 -0.01682 0.000001000.00000 104 D42 -0.15478 0.01599 0.000001000.00000 105 D43 -0.06140 -0.08274 0.000001000.00000 106 D44 0.00527 -0.08099 0.000001000.00000 107 D45 -0.11143 -0.10809 0.000001000.00000 108 D46 0.00514 0.08806 0.000001000.00000 109 D47 0.11733 -0.13368 0.000001000.00000 110 D48 -0.04304 0.00178 0.000001000.00000 111 D49 -0.06237 0.05119 0.000001000.00000 112 D50 -0.08240 0.16702 0.000001000.00000 113 D51 -0.15054 0.13440 0.000001000.00000 114 D52 -0.16987 0.18381 0.000001000.00000 115 D53 0.03423 -0.06092 0.000001000.00000 116 D54 -0.03391 -0.09354 0.000001000.00000 117 D55 -0.05324 -0.04413 0.000001000.00000 118 D56 0.06259 0.03317 0.000001000.00000 119 D57 -0.06504 -0.00429 0.000001000.00000 120 D58 -0.07530 0.01254 0.000001000.00000 121 D59 0.15151 -0.05340 0.000001000.00000 122 D60 0.02388 -0.09086 0.000001000.00000 123 D61 0.01362 -0.07402 0.000001000.00000 124 D62 0.12963 -0.00137 0.000001000.00000 125 D63 0.00200 -0.03883 0.000001000.00000 126 D64 -0.00827 -0.02200 0.000001000.00000 127 D65 -0.00390 -0.02999 0.000001000.00000 128 D66 0.05531 -0.12653 0.000001000.00000 129 D67 -0.03720 -0.10506 0.000001000.00000 130 D68 0.11767 0.01686 0.000001000.00000 131 D69 0.17688 -0.07969 0.000001000.00000 132 D70 0.08437 -0.05822 0.000001000.00000 133 D71 0.10974 0.03286 0.000001000.00000 134 D72 0.16895 -0.06368 0.000001000.00000 135 D73 0.07644 -0.04222 0.000001000.00000 136 D74 0.07175 0.00477 0.000001000.00000 137 D75 -0.02570 0.05369 0.000001000.00000 138 D76 0.06374 0.02853 0.000001000.00000 RFO step: Lambda0=1.200662537D-05 Lambda=-4.41443672D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.03011062 RMS(Int)= 0.00145831 Iteration 2 RMS(Cart)= 0.00101540 RMS(Int)= 0.00093477 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00093477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08850 -0.00021 0.00000 -0.00535 -0.00539 2.08310 R2 2.08548 0.00022 0.00000 -0.00453 -0.00411 2.08137 R3 2.61432 -0.00150 0.00000 -0.00528 -0.00525 2.60907 R4 3.71090 0.00231 0.00000 0.10785 0.10764 3.81854 R5 4.83427 -0.00035 0.00000 -0.04449 -0.04455 4.78973 R6 4.82490 0.00165 0.00000 0.02210 0.02237 4.84727 R7 2.07267 0.00086 0.00000 0.00171 0.00129 2.07395 R8 2.06822 -0.00011 0.00000 -0.00371 -0.00271 2.06551 R9 4.33501 -0.00049 0.00000 -0.14756 -0.14990 4.18511 R10 4.13908 0.00088 0.00000 0.06715 0.06904 4.20812 R11 5.54281 0.00095 0.00000 0.02514 0.02463 5.56745 R12 2.08958 -0.00025 0.00000 -0.00391 -0.00399 2.08559 R13 2.08098 -0.00002 0.00000 -0.00397 -0.00397 2.07702 R14 2.62597 -0.00021 0.00000 -0.00321 -0.00303 2.62295 R15 2.08007 -0.00001 0.00000 -0.00012 -0.00012 2.07995 R16 2.64253 0.00053 0.00000 -0.00272 -0.00251 2.64001 R17 2.08605 -0.00002 0.00000 -0.00139 -0.00139 2.08466 R18 2.59260 0.00112 0.00000 0.00738 0.00722 2.59982 R19 2.07529 -0.00019 0.00000 -0.00075 0.00014 2.07542 R20 2.07503 0.00000 0.00000 -0.00217 -0.00217 2.07286 A1 1.98011 0.00048 0.00000 0.01414 0.01315 1.99326 A2 2.09568 0.00010 0.00000 0.01868 0.01840 2.11409 A3 1.60352 -0.00016 0.00000 -0.03258 -0.03202 1.57150 A4 2.06264 -0.00018 0.00000 -0.00346 -0.00353 2.05911 A5 1.75789 -0.00044 0.00000 -0.02091 -0.02088 1.73701 A6 1.84923 -0.00007 0.00000 0.00123 0.00063 1.84986 A7 1.16358 0.00060 0.00000 0.03525 0.03507 1.19865 A8 1.36239 0.00025 0.00000 0.01353 0.01343 1.37582 A9 2.08485 -0.00014 0.00000 -0.00362 -0.00272 2.08213 A10 2.15480 -0.00013 0.00000 0.00284 0.00046 2.15526 A11 1.86366 0.00068 0.00000 0.01586 0.01492 1.87858 A12 2.02558 0.00008 0.00000 -0.01720 -0.01996 2.00562 A13 1.68855 -0.00070 0.00000 -0.00082 -0.00188 1.68667 A14 1.32476 0.00094 0.00000 0.07164 0.07263 1.39740 A15 1.40820 0.00047 0.00000 -0.00073 -0.00263 1.40558 A16 1.32409 -0.00033 0.00000 -0.05071 -0.05058 1.27351 A17 1.67399 -0.00056 0.00000 -0.03451 -0.03445 1.63954 A18 1.80023 -0.00004 0.00000 -0.00261 -0.00240 1.79782 A19 1.71489 0.00012 0.00000 -0.02130 -0.02110 1.69379 A20 1.98548 0.00003 0.00000 0.00916 0.00867 1.99415 A21 2.07561 0.00058 0.00000 0.01014 0.00904 2.08466 A22 2.09298 -0.00035 0.00000 0.01148 0.01108 2.10406 A23 1.10373 0.00093 0.00000 0.03507 0.03537 1.13910 A24 1.20024 0.00005 0.00000 0.01590 0.01581 1.21605 A25 1.70667 0.00014 0.00000 0.00406 0.00450 1.71117 A26 1.64185 -0.00023 0.00000 -0.02074 -0.02098 1.62087 A27 2.08998 0.00010 0.00000 0.00114 0.00109 2.09107 A28 2.10447 -0.00014 0.00000 -0.00917 -0.00889 2.09557 A29 2.07230 0.00002 0.00000 0.00831 0.00808 2.08039 A30 1.79825 -0.00014 0.00000 0.02766 0.02731 1.82556 A31 1.94696 -0.00047 0.00000 -0.05065 -0.04977 1.89718 A32 0.86044 0.00033 0.00000 -0.00325 -0.00362 0.85682 A33 2.05214 -0.00002 0.00000 0.00576 0.00607 2.05820 A34 2.14727 -0.00053 0.00000 -0.01166 -0.01235 2.13493 A35 2.07693 0.00051 0.00000 0.00336 0.00342 2.08035 A36 1.74460 -0.00003 0.00000 0.02181 0.02282 1.76743 A37 1.32096 0.00121 0.00000 0.09365 0.09473 1.41569 A38 1.86890 -0.00043 0.00000 -0.06485 -0.06610 1.80280 A39 2.15632 0.00031 0.00000 -0.02257 -0.02665 2.12967 A40 2.09238 -0.00030 0.00000 0.00239 0.00229 2.09467 A41 2.00431 -0.00017 0.00000 0.00623 0.00889 2.01320 A42 1.79148 -0.00116 0.00000 -0.11749 -0.11701 1.67448 D1 2.27125 -0.00069 0.00000 -0.03962 -0.03985 2.23140 D2 -1.43259 -0.00004 0.00000 0.01066 0.01159 -1.42099 D3 -2.07930 0.00042 0.00000 0.03745 0.03755 -2.04175 D4 1.61309 -0.00030 0.00000 -0.01934 -0.01957 1.59352 D5 0.47373 -0.00081 0.00000 -0.08034 -0.07972 0.39401 D6 -2.45726 0.00027 0.00000 0.02597 0.02597 -2.43129 D7 2.36098 -0.00128 0.00000 -0.07220 -0.07310 2.28787 D8 3.02718 0.00008 0.00000 -0.02180 -0.02085 3.00633 D9 0.09619 0.00116 0.00000 0.08451 0.08484 0.18104 D10 -1.36876 -0.00039 0.00000 -0.01367 -0.01423 -1.38299 D11 -1.30338 -0.00061 0.00000 -0.04888 -0.04820 -1.35158 D12 2.04882 0.00047 0.00000 0.05743 0.05749 2.10631 D13 0.58386 -0.00108 0.00000 -0.04074 -0.04158 0.54228 D14 -1.42474 0.00099 0.00000 0.02007 0.02019 -1.40456 D15 0.60181 0.00084 0.00000 0.01838 0.01841 0.62022 D16 2.75670 0.00050 0.00000 0.02189 0.02179 2.77849 D17 2.86359 0.00059 0.00000 0.01536 0.01536 2.87894 D18 -1.39305 0.00044 0.00000 0.01366 0.01358 -1.37947 D19 0.76184 0.00009 0.00000 0.01718 0.01696 0.77880 D20 0.70563 0.00102 0.00000 0.02853 0.02863 0.73426 D21 2.73218 0.00087 0.00000 0.02684 0.02685 2.75903 D22 -1.39612 0.00053 0.00000 0.03036 0.03024 -1.36588 D23 -1.17031 0.00028 0.00000 -0.01669 -0.01622 -1.18654 D24 0.60171 0.00026 0.00000 0.02781 0.02777 0.62948 D25 2.67788 0.00031 0.00000 0.02661 0.02653 2.70441 D26 -1.51531 0.00031 0.00000 0.03164 0.03136 -1.48396 D27 1.79763 0.00011 0.00000 -0.01782 -0.01814 1.77949 D28 -1.53934 -0.00091 0.00000 -0.11420 -0.11285 -1.65219 D29 -0.18540 -0.00019 0.00000 -0.03507 -0.03389 -0.21929 D30 -1.27672 -0.00114 0.00000 -0.05646 -0.05636 -1.33308 D31 2.06891 -0.00007 0.00000 0.04512 0.04335 2.11226 D32 0.48607 0.00029 0.00000 0.00703 0.00731 0.49338 D33 0.36167 0.00106 0.00000 0.04829 0.04950 0.41117 D34 -1.77277 0.00068 0.00000 0.07142 0.07088 -1.70189 D35 2.55509 0.00051 0.00000 0.03368 0.03481 2.58990 D36 2.51823 0.00083 0.00000 0.04937 0.05082 2.56905 D37 0.38379 0.00045 0.00000 0.07250 0.07221 0.45599 D38 -1.57154 0.00029 0.00000 0.03475 0.03614 -1.53540 D39 -1.75369 0.00108 0.00000 0.03271 0.03300 -1.72070 D40 2.39505 0.00070 0.00000 0.05584 0.05438 2.44943 D41 0.43973 0.00054 0.00000 0.01809 0.01831 0.45803 D42 0.40270 0.00036 0.00000 0.05411 0.05076 0.45346 D43 0.60671 0.00061 0.00000 0.03534 0.03586 0.64256 D44 2.82395 0.00022 0.00000 0.03114 0.03177 2.85572 D45 -1.53321 0.00129 0.00000 0.07430 0.07511 -1.45810 D46 -1.37180 -0.00004 0.00000 0.01065 0.01062 -1.36118 D47 2.29370 -0.00040 0.00000 -0.04989 -0.05001 2.24369 D48 -1.83605 -0.00013 0.00000 -0.01693 -0.01726 -1.85330 D49 1.10931 -0.00017 0.00000 -0.01430 -0.01468 1.09464 D50 -2.09116 0.00046 0.00000 0.04744 0.04776 -2.04339 D51 2.67590 0.00030 0.00000 0.03351 0.03337 2.70928 D52 -0.66192 0.00026 0.00000 0.03614 0.03595 -0.62597 D53 1.60699 -0.00007 0.00000 -0.01615 -0.01596 1.59103 D54 0.09087 -0.00022 0.00000 -0.03008 -0.03035 0.06052 D55 3.03623 -0.00026 0.00000 -0.02745 -0.02777 3.00846 D56 0.40602 -0.00055 0.00000 -0.02339 -0.02310 0.38291 D57 -1.74272 0.00018 0.00000 0.01677 0.01613 -1.72659 D58 1.27200 -0.00010 0.00000 -0.00629 -0.00758 1.26442 D59 -0.77538 -0.00048 0.00000 -0.03091 -0.03042 -0.80580 D60 -2.92411 0.00024 0.00000 0.00924 0.00881 -2.91530 D61 0.09061 -0.00004 0.00000 -0.01382 -0.01489 0.07571 D62 2.17194 -0.00052 0.00000 -0.02908 -0.02862 2.14332 D63 0.02321 0.00021 0.00000 0.01107 0.01061 0.03382 D64 3.03792 -0.00007 0.00000 -0.01198 -0.01309 3.02484 D65 0.48861 -0.00004 0.00000 0.01090 0.00989 0.49850 D66 1.87356 0.00141 0.00000 0.13616 0.13449 2.00805 D67 -1.54317 0.00067 0.00000 0.07491 0.07476 -1.46842 D68 -0.87629 -0.00064 0.00000 -0.04148 -0.04177 -0.91807 D69 0.50866 0.00082 0.00000 0.08378 0.08282 0.59148 D70 -2.90807 0.00007 0.00000 0.02253 0.02309 -2.88498 D71 2.13671 -0.00096 0.00000 -0.06470 -0.06560 2.07111 D72 -2.76152 0.00050 0.00000 0.06055 0.05899 -2.70253 D73 0.10493 -0.00025 0.00000 -0.00069 -0.00074 0.10420 D74 -0.19201 -0.00022 0.00000 -0.02680 -0.02646 -0.21847 D75 -1.80777 -0.00091 0.00000 -0.11961 -0.11735 -1.92512 D76 1.59640 -0.00017 0.00000 -0.06089 -0.05959 1.53681 Item Value Threshold Converged? Maximum Force 0.002312 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.123475 0.001800 NO RMS Displacement 0.030323 0.001200 NO Predicted change in Energy=-2.477916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872513 -0.973082 0.670724 2 1 0 -1.320777 -1.926257 0.717396 3 1 0 -2.860385 -0.998825 1.157102 4 6 0 -1.206609 0.235335 0.620417 5 1 0 -0.171037 0.263189 0.258068 6 1 0 -1.525009 1.122848 1.173263 7 6 0 -2.424481 -1.383963 -1.229189 8 1 0 -1.461864 -1.058495 -1.659861 9 1 0 -2.567442 -2.473645 -1.215113 10 6 0 -3.517254 -0.529530 -1.277612 11 1 0 -4.536843 -0.942802 -1.244431 12 6 0 -3.335366 0.848230 -1.134784 13 1 0 -4.228376 1.471882 -0.960025 14 6 0 -2.087725 1.418674 -1.031274 15 1 0 -1.215637 1.011785 -1.560513 16 1 0 -1.984782 2.453667 -0.682849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102331 0.000000 3 H 1.101416 1.850369 0.000000 4 C 1.380663 2.166776 2.132172 0.000000 5 H 2.143285 2.515265 3.103794 1.097489 0.000000 6 H 2.183168 3.089752 2.506988 1.093021 1.846573 7 C 2.020684 2.302486 2.456161 2.743425 3.162761 8 H 2.368028 2.534614 3.145584 2.634164 2.662994 9 H 2.508187 2.363980 2.808614 3.543954 3.924702 10 C 2.588035 3.279546 2.565063 3.086521 3.766151 11 H 3.281371 3.893460 2.929336 3.994511 4.772021 12 C 2.952453 3.897040 2.981604 2.826301 3.506465 13 H 3.766601 4.776529 3.529592 3.627385 4.405303 14 C 2.943401 3.851574 3.351163 2.214665 2.582875 15 H 3.057712 3.719142 3.759412 2.315040 2.226841 16 H 3.686105 4.646001 4.008965 2.687946 2.995529 6 7 8 9 10 6 H 0.000000 7 C 3.586771 0.000000 8 H 3.576148 1.103648 0.000000 9 H 4.441370 1.099110 1.850068 0.000000 10 C 3.564573 1.388004 2.156513 2.164633 0.000000 11 H 4.379874 2.157992 3.105070 2.494570 1.100661 12 C 2.946165 2.412740 2.724209 3.410428 1.397035 13 H 3.461349 3.388561 3.813944 4.288468 2.147605 14 C 2.294372 2.829727 2.631196 3.926077 2.428938 15 H 2.753466 2.703829 2.087237 3.754318 2.784445 16 H 2.329726 3.901183 3.682836 4.990111 3.406124 11 12 13 14 15 11 H 0.000000 12 C 2.159482 0.000000 13 H 2.450865 1.103154 0.000000 14 C 3.408840 1.375766 2.142498 0.000000 15 H 3.866618 2.168236 3.106264 1.098267 0.000000 16 H 4.285370 2.146102 2.464638 1.096908 1.854967 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 -1.471180 -0.342853 -0.449821 2 1 0 -2.262240 -0.972462 -0.010558 3 1 0 -1.176430 -0.634435 -1.470223 4 6 0 -1.330920 0.982386 -0.088854 5 1 0 -1.734768 1.322576 0.873258 6 1 0 -1.101950 1.780170 -0.800057 7 6 0 -0.076818 -1.357273 0.603684 8 1 0 -0.261295 -0.794608 1.535035 9 1 0 -0.470228 -2.383539 0.610698 10 6 0 1.011968 -1.024406 -0.190230 11 1 0 1.450647 -1.778452 -0.861371 12 6 0 1.404964 0.310362 -0.315353 13 1 0 2.123884 0.564717 -1.112477 14 6 0 0.803279 1.323935 0.394136 15 1 0 0.420661 1.174280 1.412663 16 1 0 0.963961 2.368849 0.101659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461365 3.8664995 2.4891268 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 142.5872866231 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995521 -0.007279 -0.002602 -0.094222 Ang= -10.85 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) = 0.117484871515 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000708090 -0.002517301 0.003679166 2 1 0.001565668 0.000858176 -0.001743233 3 1 -0.000836323 -0.001754004 0.000908546 4 6 -0.000220760 0.004016282 -0.003943305 5 1 0.001662863 0.000583214 0.000444371 6 1 -0.002520679 0.000001003 0.004588403 7 6 -0.000728632 0.000513328 -0.001607951 8 1 0.000794999 -0.001884655 0.000837950 9 1 -0.001401461 -0.000117313 0.000347169 10 6 0.000249251 0.000282190 -0.001029671 11 1 -0.000103894 0.000544756 -0.000037900 12 6 -0.005082670 0.001205588 -0.000778431 13 1 -0.000084520 -0.000164134 0.000524738 14 6 0.005307923 -0.003501231 0.001059730 15 1 0.000176165 0.000881201 -0.002451413 16 1 0.000513979 0.001052901 -0.000798169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307923 RMS 0.001958431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517805 RMS 0.000693190 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 --- -0.02734 0.00389 0.00410 0.00649 0.00930 Eigenvalues --- 0.01330 0.01482 0.01558 0.01673 0.01987 Eigenvalues --- 0.02253 0.02373 0.02478 0.02795 0.02849 Eigenvalues --- 0.03411 0.03609 0.03998 0.04172 0.04383 Eigenvalues --- 0.04985 0.05413 0.05664 0.06267 0.07584 Eigenvalues --- 0.08583 0.10178 0.10637 0.28936 0.31048 Eigenvalues --- 0.31394 0.34372 0.35163 0.36419 0.36741 Eigenvalues --- 0.37283 0.37930 0.38393 0.46015 0.51855 Eigenvalues --- 0.60627 0.687771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.42043 0.33061 0.26970 0.18767 0.17883 D6 D50 D5 R11 D10 1 -0.16274 0.16045 -0.15997 0.15673 0.15048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00070 -0.01491 -0.00123 -0.02734 2 R2 0.00479 -0.02266 0.00275 0.00389 3 R3 0.03022 -0.09931 0.00252 0.00410 4 R4 -0.09869 0.42043 0.00008 0.00649 5 R5 0.16994 0.08037 -0.00028 0.00930 6 R6 0.20290 0.02394 0.00024 0.01330 7 R7 0.00052 0.00121 -0.00016 0.01482 8 R8 -0.01818 -0.00609 -0.00019 0.01558 9 R9 -0.02190 0.33061 -0.00009 0.01673 10 R10 0.09731 0.26970 -0.00092 0.01987 11 R11 0.34327 0.15673 0.00031 0.02253 12 R12 0.00101 -0.01563 -0.00052 0.02373 13 R13 -0.00087 -0.01190 -0.00030 0.02478 14 R14 0.03334 -0.08627 0.00107 0.02795 15 R15 -0.00398 0.00323 -0.00007 0.02849 16 R16 -0.01833 0.06118 0.00033 0.03411 17 R17 -0.00342 -0.00060 -0.00013 0.03609 18 R18 0.02695 -0.05300 -0.00055 0.03998 19 R19 -0.00313 -0.00557 0.00036 0.04172 20 R20 -0.00115 -0.00198 0.00112 0.04383 21 A1 -0.01994 0.00619 0.00224 0.04985 22 A2 -0.01260 0.05751 -0.00032 0.05413 23 A3 0.06070 -0.09055 0.00062 0.05664 24 A4 -0.02018 0.03867 0.00174 0.06267 25 A5 0.07500 -0.08246 0.00091 0.07584 26 A6 -0.02714 -0.03326 -0.00188 0.08583 27 A7 -0.06590 0.06350 -0.00091 0.10178 28 A8 -0.04755 0.08854 -0.00044 0.10637 29 A9 -0.01386 0.03752 -0.00020 0.28936 30 A10 -0.00654 0.00914 0.00019 0.31048 31 A11 -0.01238 -0.01572 0.00051 0.31394 32 A12 -0.00441 -0.04398 0.00023 0.34372 33 A13 0.06607 0.06804 -0.00017 0.35163 34 A14 0.03131 -0.07236 -0.00090 0.36419 35 A15 -0.03143 -0.06858 -0.00120 0.36741 36 A16 -0.07824 0.05210 0.00038 0.37283 37 A17 0.05810 -0.09059 0.00005 0.37930 38 A18 -0.03167 -0.05855 0.00232 0.38393 39 A19 0.07465 -0.05203 0.00249 0.46015 40 A20 -0.00456 0.00722 0.00047 0.51855 41 A21 -0.02981 0.05197 0.00281 0.60627 42 A22 -0.01407 0.03542 0.00317 0.68777 43 A23 -0.06155 0.05964 0.000001000.00000 44 A24 -0.05368 0.08632 0.000001000.00000 45 A25 0.07537 -0.01700 0.000001000.00000 46 A26 -0.04106 -0.01565 0.000001000.00000 47 A27 -0.01582 0.00005 0.000001000.00000 48 A28 0.00119 0.03801 0.000001000.00000 49 A29 0.01109 -0.02933 0.000001000.00000 50 A30 -0.02013 -0.03183 0.000001000.00000 51 A31 0.10040 0.05574 0.000001000.00000 52 A32 -0.10423 -0.00180 0.000001000.00000 53 A33 0.01678 -0.00830 0.000001000.00000 54 A34 0.00111 0.00252 0.000001000.00000 55 A35 -0.01934 0.00832 0.000001000.00000 56 A36 0.07928 -0.00210 0.000001000.00000 57 A37 0.02279 -0.09502 0.000001000.00000 58 A38 -0.02009 0.05997 0.000001000.00000 59 A39 -0.02088 -0.00467 0.000001000.00000 60 A40 -0.00736 0.02516 0.000001000.00000 61 A41 0.00002 -0.01132 0.000001000.00000 62 A42 0.00593 0.10058 0.000001000.00000 63 D1 0.10648 -0.14871 0.000001000.00000 64 D2 -0.00601 0.06824 0.000001000.00000 65 D3 -0.06791 0.18767 0.000001000.00000 66 D4 0.03843 -0.02828 0.000001000.00000 67 D5 0.10034 -0.15997 0.000001000.00000 68 D6 0.19630 -0.16274 0.000001000.00000 69 D7 0.16771 -0.06557 0.000001000.00000 70 D8 -0.01605 0.05608 0.000001000.00000 71 D9 0.07991 0.05331 0.000001000.00000 72 D10 0.05132 0.15048 0.000001000.00000 73 D11 0.04846 -0.04902 0.000001000.00000 74 D12 0.14442 -0.05179 0.000001000.00000 75 D13 0.11584 0.04539 0.000001000.00000 76 D14 -0.05526 -0.05798 0.000001000.00000 77 D15 -0.04913 -0.08787 0.000001000.00000 78 D16 -0.04690 -0.08640 0.000001000.00000 79 D17 -0.05201 -0.04116 0.000001000.00000 80 D18 -0.04588 -0.07104 0.000001000.00000 81 D19 -0.04366 -0.06957 0.000001000.00000 82 D20 -0.05290 -0.03417 0.000001000.00000 83 D21 -0.04677 -0.06405 0.000001000.00000 84 D22 -0.04454 -0.06258 0.000001000.00000 85 D23 0.00499 -0.14119 0.000001000.00000 86 D24 -0.07609 0.00399 0.000001000.00000 87 D25 -0.11668 0.00619 0.000001000.00000 88 D26 -0.10274 -0.02909 0.000001000.00000 89 D27 0.08874 0.05445 0.000001000.00000 90 D28 0.00054 0.06488 0.000001000.00000 91 D29 0.06478 0.01348 0.000001000.00000 92 D30 -0.04218 0.02488 0.000001000.00000 93 D31 0.05151 0.00923 0.000001000.00000 94 D32 -0.03700 -0.04021 0.000001000.00000 95 D33 -0.16859 -0.08026 0.000001000.00000 96 D34 -0.14546 -0.06247 0.000001000.00000 97 D35 -0.15110 -0.02893 0.000001000.00000 98 D36 -0.15794 -0.01302 0.000001000.00000 99 D37 -0.13480 0.00477 0.000001000.00000 100 D38 -0.14045 0.03831 0.000001000.00000 101 D39 -0.17012 -0.07076 0.000001000.00000 102 D40 -0.14699 -0.05297 0.000001000.00000 103 D41 -0.15263 -0.01943 0.000001000.00000 104 D42 -0.14691 0.01157 0.000001000.00000 105 D43 -0.06059 -0.08843 0.000001000.00000 106 D44 0.00527 -0.08583 0.000001000.00000 107 D45 -0.10065 -0.11928 0.000001000.00000 108 D46 0.00914 0.08586 0.000001000.00000 109 D47 0.11691 -0.12684 0.000001000.00000 110 D48 -0.04086 0.00489 0.000001000.00000 111 D49 -0.06062 0.05332 0.000001000.00000 112 D50 -0.07999 0.16045 0.000001000.00000 113 D51 -0.14644 0.13039 0.000001000.00000 114 D52 -0.16619 0.17883 0.000001000.00000 115 D53 0.03252 -0.05873 0.000001000.00000 116 D54 -0.03393 -0.08879 0.000001000.00000 117 D55 -0.05369 -0.04036 0.000001000.00000 118 D56 0.06341 0.03586 0.000001000.00000 119 D57 -0.06101 -0.00632 0.000001000.00000 120 D58 -0.07380 0.01398 0.000001000.00000 121 D59 0.15118 -0.04883 0.000001000.00000 122 D60 0.02676 -0.09101 0.000001000.00000 123 D61 0.01397 -0.07071 0.000001000.00000 124 D62 0.12857 0.00250 0.000001000.00000 125 D63 0.00415 -0.03968 0.000001000.00000 126 D64 -0.00864 -0.01938 0.000001000.00000 127 D65 -0.00019 -0.02880 0.000001000.00000 128 D66 0.07227 -0.14396 0.000001000.00000 129 D67 -0.02812 -0.11332 0.000001000.00000 130 D68 0.11253 0.02386 0.000001000.00000 131 D69 0.18500 -0.09130 0.000001000.00000 132 D70 0.08460 -0.06065 0.000001000.00000 133 D71 0.10261 0.04302 0.000001000.00000 134 D72 0.17508 -0.07214 0.000001000.00000 135 D73 0.07468 -0.04150 0.000001000.00000 136 D74 0.06767 0.01138 0.000001000.00000 137 D75 -0.04142 0.07147 0.000001000.00000 138 D76 0.05571 0.03565 0.000001000.00000 RFO step: Lambda0=5.492257093D-05 Lambda=-2.55440593D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.02656045 RMS(Int)= 0.00108352 Iteration 2 RMS(Cart)= 0.00071720 RMS(Int)= 0.00071078 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00071078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08310 0.00016 0.00000 -0.00662 -0.00667 2.07643 R2 2.08137 0.00089 0.00000 -0.00362 -0.00326 2.07812 R3 2.60907 0.00290 0.00000 -0.00066 -0.00110 2.60797 R4 3.81854 0.00106 0.00000 0.14572 0.14522 3.96376 R5 4.78973 -0.00036 0.00000 -0.06947 -0.06903 4.72070 R6 4.84727 0.00115 0.00000 0.03809 0.03801 4.88528 R7 2.07395 0.00166 0.00000 0.00152 0.00113 2.07509 R8 2.06551 0.00174 0.00000 0.00729 0.00839 2.07390 R9 4.18511 -0.00026 0.00000 -0.10115 -0.10251 4.08260 R10 4.20812 0.00034 0.00000 0.09508 0.09563 4.30375 R11 5.56745 0.00150 0.00000 0.03969 0.03973 5.60717 R12 2.08559 0.00009 0.00000 -0.00515 -0.00543 2.08016 R13 2.07702 0.00030 0.00000 -0.00351 -0.00351 2.07351 R14 2.62295 0.00038 0.00000 -0.01048 -0.01007 2.61287 R15 2.07995 -0.00011 0.00000 0.00134 0.00134 2.08128 R16 2.64001 0.00064 0.00000 0.00061 0.00118 2.64119 R17 2.08466 0.00006 0.00000 -0.00172 -0.00172 2.08294 R18 2.59982 0.00352 0.00000 0.01177 0.01148 2.61130 R19 2.07542 0.00073 0.00000 0.00196 0.00250 2.07793 R20 2.07286 0.00079 0.00000 0.00081 0.00081 2.07366 A1 1.99326 0.00024 0.00000 0.01585 0.01389 2.00715 A2 2.11409 0.00005 0.00000 0.01425 0.01359 2.12768 A3 1.57150 0.00002 0.00000 -0.04336 -0.04262 1.52888 A4 2.05911 -0.00005 0.00000 0.00890 0.00831 2.06742 A5 1.73701 -0.00035 0.00000 -0.03366 -0.03340 1.70361 A6 1.84986 -0.00013 0.00000 -0.00092 -0.00163 1.84823 A7 1.19865 0.00040 0.00000 0.05497 0.05495 1.25361 A8 1.37582 -0.00002 0.00000 0.01714 0.01697 1.39279 A9 2.08213 0.00030 0.00000 0.00477 0.00448 2.08661 A10 2.15526 -0.00093 0.00000 -0.02620 -0.02863 2.12664 A11 1.87858 0.00058 0.00000 0.01689 0.01675 1.89533 A12 2.00562 0.00047 0.00000 -0.00782 -0.01031 1.99532 A13 1.68667 -0.00069 0.00000 0.00569 0.00498 1.69165 A14 1.39740 0.00058 0.00000 0.07169 0.07311 1.47050 A15 1.40558 0.00044 0.00000 -0.00919 -0.01014 1.39544 A16 1.27351 -0.00020 0.00000 -0.04270 -0.04321 1.23030 A17 1.63954 -0.00027 0.00000 -0.04238 -0.04184 1.59770 A18 1.79782 0.00011 0.00000 -0.00984 -0.00983 1.78800 A19 1.69379 0.00003 0.00000 -0.02376 -0.02383 1.66996 A20 1.99415 -0.00004 0.00000 0.00903 0.00800 2.00215 A21 2.08466 0.00028 0.00000 0.01622 0.01472 2.09938 A22 2.10406 -0.00018 0.00000 0.01041 0.00973 2.11379 A23 1.13910 0.00066 0.00000 0.05185 0.05202 1.19112 A24 1.21605 -0.00006 0.00000 0.01618 0.01608 1.23213 A25 1.71117 -0.00009 0.00000 0.00984 0.01026 1.72142 A26 1.62087 0.00036 0.00000 -0.01568 -0.01604 1.60483 A27 2.09107 0.00001 0.00000 -0.00492 -0.00520 2.08587 A28 2.09557 0.00057 0.00000 0.01176 0.01207 2.10764 A29 2.08039 -0.00057 0.00000 -0.00525 -0.00536 2.07503 A30 1.82556 0.00008 0.00000 0.01785 0.01736 1.84292 A31 1.89718 -0.00028 0.00000 -0.03387 -0.03313 1.86405 A32 0.85682 0.00038 0.00000 0.00839 0.00857 0.86539 A33 2.05820 -0.00034 0.00000 0.00289 0.00289 2.06109 A34 2.13493 -0.00029 0.00000 -0.01113 -0.01128 2.12364 A35 2.08035 0.00063 0.00000 0.00747 0.00757 2.08792 A36 1.76743 -0.00045 0.00000 0.01548 0.01544 1.78286 A37 1.41569 0.00086 0.00000 0.07910 0.07999 1.49568 A38 1.80280 0.00038 0.00000 -0.03147 -0.03201 1.77079 A39 2.12967 0.00058 0.00000 -0.00998 -0.01264 2.11703 A40 2.09467 -0.00039 0.00000 -0.00474 -0.00481 2.08986 A41 2.01320 -0.00039 0.00000 -0.00519 -0.00469 2.00852 A42 1.67448 -0.00072 0.00000 -0.09441 -0.09382 1.58065 D1 2.23140 -0.00045 0.00000 -0.06277 -0.06310 2.16829 D2 -1.42099 0.00003 0.00000 0.01856 0.01932 -1.40167 D3 -2.04175 -0.00011 0.00000 0.05144 0.05183 -1.98992 D4 1.59352 -0.00061 0.00000 -0.02875 -0.02915 1.56437 D5 0.39401 -0.00052 0.00000 -0.10713 -0.10693 0.28708 D6 -2.43129 -0.00001 0.00000 0.00610 0.00520 -2.42609 D7 2.28787 -0.00083 0.00000 -0.08567 -0.08629 2.20158 D8 3.00633 0.00006 0.00000 -0.02084 -0.02016 2.98617 D9 0.18104 0.00057 0.00000 0.09240 0.09197 0.27301 D10 -1.38299 -0.00025 0.00000 0.00063 0.00048 -1.38251 D11 -1.35158 -0.00048 0.00000 -0.05868 -0.05846 -1.41004 D12 2.10631 0.00003 0.00000 0.05456 0.05367 2.15998 D13 0.54228 -0.00079 0.00000 -0.03721 -0.03782 0.50447 D14 -1.40456 0.00103 0.00000 0.04482 0.04500 -1.35955 D15 0.62022 0.00093 0.00000 0.04007 0.04024 0.66045 D16 2.77849 0.00079 0.00000 0.03968 0.03956 2.81805 D17 2.87894 0.00081 0.00000 0.03933 0.03916 2.91811 D18 -1.37947 0.00071 0.00000 0.03457 0.03439 -1.34507 D19 0.77880 0.00057 0.00000 0.03419 0.03372 0.81252 D20 0.73426 0.00107 0.00000 0.04495 0.04517 0.77942 D21 2.75903 0.00097 0.00000 0.04019 0.04040 2.79943 D22 -1.36588 0.00082 0.00000 0.03980 0.03972 -1.32616 D23 -1.18654 0.00064 0.00000 -0.00680 -0.00570 -1.19223 D24 0.62948 0.00051 0.00000 0.04672 0.04680 0.67628 D25 2.70441 0.00055 0.00000 0.03738 0.03739 2.74180 D26 -1.48396 0.00002 0.00000 0.03039 0.03019 -1.45377 D27 1.77949 0.00023 0.00000 0.00423 0.00485 1.78434 D28 -1.65219 -0.00048 0.00000 -0.10314 -0.10274 -1.75493 D29 -0.21929 -0.00012 0.00000 -0.02184 -0.02066 -0.23995 D30 -1.33308 -0.00029 0.00000 -0.05846 -0.05679 -1.38987 D31 2.11226 0.00021 0.00000 0.04801 0.04727 2.15953 D32 0.49338 0.00078 0.00000 0.00775 0.00775 0.50113 D33 0.41117 0.00063 0.00000 0.03782 0.03882 0.44999 D34 -1.70189 -0.00011 0.00000 0.03804 0.03811 -1.66377 D35 2.58990 0.00016 0.00000 0.02637 0.02696 2.61686 D36 2.56905 0.00085 0.00000 0.05165 0.05227 2.62133 D37 0.45599 0.00011 0.00000 0.05186 0.05157 0.50757 D38 -1.53540 0.00038 0.00000 0.04020 0.04041 -1.49499 D39 -1.72070 0.00146 0.00000 0.04640 0.04638 -1.67432 D40 2.44943 0.00072 0.00000 0.04662 0.04568 2.49511 D41 0.45803 0.00098 0.00000 0.03496 0.03452 0.49256 D42 0.45346 0.00007 0.00000 0.03041 0.02855 0.48200 D43 0.64256 0.00112 0.00000 0.04774 0.04850 0.69106 D44 2.85572 0.00060 0.00000 0.04265 0.04334 2.89905 D45 -1.45810 0.00166 0.00000 0.07957 0.07950 -1.37860 D46 -1.36118 -0.00016 0.00000 0.01914 0.01900 -1.34218 D47 2.24369 -0.00025 0.00000 -0.06038 -0.06113 2.18256 D48 -1.85330 -0.00013 0.00000 -0.03170 -0.03146 -1.88477 D49 1.09464 -0.00014 0.00000 -0.02284 -0.02283 1.07180 D50 -2.04339 -0.00004 0.00000 0.05181 0.05253 -1.99087 D51 2.70928 0.00011 0.00000 0.02837 0.02881 2.73809 D52 -0.62597 0.00010 0.00000 0.03723 0.03744 -0.58852 D53 1.59103 -0.00019 0.00000 -0.03256 -0.03244 1.55859 D54 0.06052 -0.00004 0.00000 -0.05600 -0.05615 0.00436 D55 3.00846 -0.00005 0.00000 -0.04713 -0.04752 2.96094 D56 0.38291 -0.00027 0.00000 -0.02322 -0.02307 0.35984 D57 -1.72659 0.00024 0.00000 0.00489 0.00454 -1.72205 D58 1.26442 0.00029 0.00000 -0.00032 -0.00094 1.26349 D59 -0.80580 -0.00031 0.00000 -0.03058 -0.02982 -0.83562 D60 -2.91530 0.00020 0.00000 -0.00247 -0.00221 -2.91752 D61 0.07571 0.00025 0.00000 -0.00767 -0.00769 0.06802 D62 2.14332 -0.00026 0.00000 -0.02174 -0.02124 2.12208 D63 0.03382 0.00025 0.00000 0.00637 0.00637 0.04018 D64 3.02484 0.00030 0.00000 0.00116 0.00089 3.02572 D65 0.49850 0.00031 0.00000 0.00473 0.00304 0.50154 D66 2.00805 0.00114 0.00000 0.10679 0.10535 2.11340 D67 -1.46842 0.00034 0.00000 0.03501 0.03405 -1.43437 D68 -0.91807 -0.00041 0.00000 -0.04000 -0.04035 -0.95842 D69 0.59148 0.00043 0.00000 0.06206 0.06196 0.65344 D70 -2.88498 -0.00037 0.00000 -0.00973 -0.00934 -2.89432 D71 2.07111 -0.00043 0.00000 -0.04568 -0.04634 2.02477 D72 -2.70253 0.00041 0.00000 0.05638 0.05598 -2.64655 D73 0.10420 -0.00040 0.00000 -0.01541 -0.01532 0.08887 D74 -0.21847 -0.00021 0.00000 -0.01630 -0.01634 -0.23481 D75 -1.92512 -0.00016 0.00000 -0.08354 -0.08313 -2.00826 D76 1.53681 0.00062 0.00000 -0.01501 -0.01501 1.52180 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.114297 0.001800 NO RMS Displacement 0.026577 0.001200 NO Predicted change in Energy=-1.533599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.854577 -0.952898 0.691525 2 1 0 -1.292732 -1.897191 0.689584 3 1 0 -2.848051 -1.004146 1.160250 4 6 0 -1.222627 0.272030 0.622180 5 1 0 -0.175868 0.323672 0.294421 6 1 0 -1.549644 1.127412 1.226997 7 6 0 -2.448676 -1.404629 -1.268734 8 1 0 -1.471780 -1.092249 -1.668475 9 1 0 -2.600693 -2.490439 -1.225455 10 6 0 -3.522011 -0.533278 -1.290710 11 1 0 -4.547246 -0.934493 -1.260192 12 6 0 -3.329895 0.841699 -1.129541 13 1 0 -4.214769 1.470537 -0.938490 14 6 0 -2.066074 1.390183 -1.022736 15 1 0 -1.222827 1.000885 -1.611365 16 1 0 -1.948629 2.421915 -0.667941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098801 0.000000 3 H 1.099691 1.854204 0.000000 4 C 1.380079 2.171400 2.135450 0.000000 5 H 2.146016 2.517096 3.106980 1.098088 0.000000 6 H 2.169656 3.082701 2.496770 1.097462 1.844710 7 C 2.097529 2.326764 2.493963 2.808903 3.255170 8 H 2.394901 2.498086 3.146993 2.677766 2.745392 9 H 2.568177 2.393759 2.821674 3.597785 4.013605 10 C 2.624056 3.278949 2.585178 3.097553 3.800484 11 H 3.325658 3.914113 2.958150 4.006509 4.807156 12 C 2.951851 3.867915 2.980346 2.798862 3.499129 13 H 3.755062 4.746632 3.520892 3.581204 4.375853 14 C 2.910919 3.786413 3.333126 2.160420 2.538745 15 H 3.085397 3.701094 3.787262 2.349458 2.277446 16 H 3.639554 4.574686 3.986118 2.610267 2.910574 6 7 8 9 10 6 H 0.000000 7 C 3.667174 0.000000 8 H 3.649207 1.100772 0.000000 9 H 4.495340 1.097254 1.850851 0.000000 10 C 3.603745 1.382673 2.158380 2.164154 0.000000 11 H 4.407174 2.150604 3.106457 2.492237 1.101368 12 C 2.967187 2.417005 2.735543 3.412342 1.397658 13 H 3.451081 3.390387 3.824230 4.286831 2.149243 14 C 2.323155 2.831585 2.632989 3.922517 2.427193 15 H 2.859916 2.721506 2.108660 3.773166 2.782575 16 H 2.329316 3.905565 3.684806 4.986706 3.405369 11 12 13 14 15 11 H 0.000000 12 C 2.157284 0.000000 13 H 2.449123 1.102242 0.000000 14 C 3.408331 1.381841 2.151847 0.000000 15 H 3.862742 2.167309 3.102426 1.099592 0.000000 16 H 4.285913 2.148966 2.472591 1.097335 1.853689 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 -1.361754 -0.683853 -0.445264 2 1 0 -1.928082 -1.493909 0.034784 3 1 0 -1.003428 -0.905837 -1.460964 4 6 0 -1.525796 0.636819 -0.079844 5 1 0 -2.018795 0.878443 0.871138 6 1 0 -1.557162 1.443700 -0.823069 7 6 0 0.325415 -1.363629 0.599244 8 1 0 -0.020432 -0.885530 1.528497 9 1 0 0.198940 -2.453158 0.569296 10 6 0 1.251203 -0.729402 -0.208504 11 1 0 1.869833 -1.326396 -0.896912 12 6 0 1.262084 0.663255 -0.326122 13 1 0 1.863795 1.111245 -1.133704 14 6 0 0.409538 1.460598 0.413401 15 1 0 0.156796 1.214377 1.454842 16 1 0 0.274391 2.514342 0.138625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015407 3.8593328 2.4821371 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 142.3907686357 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991437 -0.006454 -0.004939 -0.130332 Ang= -15.01 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) = 0.115987776448 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 0.001189062 0.000259246 0.001422057 2 1 0.001782825 0.000158529 -0.001633691 3 1 -0.000597473 -0.001874443 0.001135455 4 6 0.000086486 0.001034620 0.001874962 5 1 0.001002910 0.000370958 -0.000975184 6 1 -0.002739739 -0.000016590 0.000932006 7 6 -0.000902348 0.001605146 -0.000580979 8 1 0.001297994 -0.001180956 0.000674722 9 1 -0.001566698 -0.000465076 -0.000315760 10 6 -0.000680945 -0.001173102 -0.001016408 11 1 -0.000316518 0.000585053 0.000334492 12 6 0.000964134 0.002220905 -0.000576221 13 1 0.000251720 -0.000044099 0.000854653 14 6 -0.000635889 -0.002240307 -0.001589382 15 1 0.000493044 -0.000454219 0.000228765 16 1 0.000371435 0.001214335 -0.000769488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739739 RMS 0.001124583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001253330 RMS 0.000458126 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 --- -0.02735 0.00216 0.00593 0.00700 0.00940 Eigenvalues --- 0.01335 0.01484 0.01580 0.01679 0.01992 Eigenvalues --- 0.02254 0.02374 0.02477 0.02799 0.02862 Eigenvalues --- 0.03415 0.03616 0.04013 0.04177 0.04387 Eigenvalues --- 0.04980 0.05397 0.05699 0.06268 0.07583 Eigenvalues --- 0.08586 0.10178 0.10637 0.29047 0.31087 Eigenvalues --- 0.31452 0.34497 0.35234 0.36446 0.36761 Eigenvalues --- 0.37290 0.37941 0.38467 0.46018 0.51945 Eigenvalues --- 0.60617 0.688121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.42134 0.33314 0.26988 0.18920 0.18221 D6 D5 D50 R11 D10 1 -0.16464 -0.16439 0.16230 0.15810 0.15076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00043 -0.01430 -0.00001 -0.02735 2 R2 0.00317 -0.02177 0.00206 0.00216 3 R3 0.02920 -0.09894 -0.00073 0.00593 4 R4 -0.07967 0.42134 0.00051 0.00700 5 R5 0.16952 0.07831 -0.00016 0.00940 6 R6 0.21358 0.02531 0.00030 0.01335 7 R7 0.00093 0.00253 0.00006 0.01484 8 R8 -0.01800 -0.01052 -0.00054 0.01580 9 R9 -0.02976 0.33314 -0.00040 0.01679 10 R10 0.11068 0.26988 -0.00122 0.01992 11 R11 0.35904 0.15810 0.00040 0.02254 12 R12 0.00050 -0.01606 -0.00063 0.02374 13 R13 -0.00124 -0.01171 -0.00034 0.02477 14 R14 0.03234 -0.08802 0.00091 0.02799 15 R15 -0.00378 0.00321 0.00081 0.02862 16 R16 -0.01792 0.06083 0.00011 0.03415 17 R17 -0.00357 -0.00061 0.00039 0.03616 18 R18 0.02672 -0.05409 0.00053 0.04013 19 R19 -0.00215 -0.00606 0.00000 0.04177 20 R20 -0.00103 -0.00169 0.00081 0.04387 21 A1 -0.01234 -0.00290 0.00115 0.04980 22 A2 -0.00879 0.05330 0.00024 0.05397 23 A3 0.05461 -0.09081 0.00018 0.05699 24 A4 -0.01965 0.03443 0.00166 0.06268 25 A5 0.07293 -0.08273 -0.00017 0.07583 26 A6 -0.02714 -0.03058 -0.00223 0.08586 27 A7 -0.06188 0.06577 -0.00018 0.10178 28 A8 -0.04522 0.08996 -0.00070 0.10637 29 A9 -0.01619 0.03480 -0.00054 0.29047 30 A10 -0.01289 0.01241 0.00011 0.31087 31 A11 -0.00961 -0.01590 0.00031 0.31452 32 A12 -0.01055 -0.04339 0.00124 0.34497 33 A13 0.06855 0.06916 -0.00055 0.35234 34 A14 0.04064 -0.07352 -0.00015 0.36446 35 A15 -0.03155 -0.06655 -0.00027 0.36761 36 A16 -0.08349 0.05189 -0.00038 0.37290 37 A17 0.05255 -0.08925 0.00039 0.37941 38 A18 -0.03493 -0.05750 0.00200 0.38467 39 A19 0.07336 -0.05121 0.00066 0.46018 40 A20 -0.00200 0.00189 -0.00012 0.51945 41 A21 -0.02382 0.04403 -0.00104 0.60617 42 A22 -0.01061 0.03130 0.00087 0.68812 43 A23 -0.05815 0.06089 0.000001000.00000 44 A24 -0.05183 0.08633 0.000001000.00000 45 A25 0.07495 -0.01649 0.000001000.00000 46 A26 -0.04150 -0.01612 0.000001000.00000 47 A27 -0.01574 0.00030 0.000001000.00000 48 A28 0.00018 0.03754 0.000001000.00000 49 A29 0.01216 -0.02945 0.000001000.00000 50 A30 -0.01959 -0.02898 0.000001000.00000 51 A31 0.09813 0.05239 0.000001000.00000 52 A32 -0.10593 -0.00181 0.000001000.00000 53 A33 0.01733 -0.00945 0.000001000.00000 54 A34 -0.00042 0.00432 0.000001000.00000 55 A35 -0.01857 0.00782 0.000001000.00000 56 A36 0.08548 -0.00114 0.000001000.00000 57 A37 0.03318 -0.09640 0.000001000.00000 58 A38 -0.02494 0.06118 0.000001000.00000 59 A39 -0.02982 0.00041 0.000001000.00000 60 A40 -0.00767 0.02469 0.000001000.00000 61 A41 -0.00098 -0.01363 0.000001000.00000 62 A42 -0.00270 0.09811 0.000001000.00000 63 D1 0.10320 -0.14954 0.000001000.00000 64 D2 -0.00381 0.07038 0.000001000.00000 65 D3 -0.06361 0.18920 0.000001000.00000 66 D4 0.03673 -0.02803 0.000001000.00000 67 D5 0.08832 -0.16439 0.000001000.00000 68 D6 0.19907 -0.16464 0.000001000.00000 69 D7 0.15996 -0.06795 0.000001000.00000 70 D8 -0.02039 0.05432 0.000001000.00000 71 D9 0.09036 0.05407 0.000001000.00000 72 D10 0.05125 0.15076 0.000001000.00000 73 D11 0.04219 -0.05159 0.000001000.00000 74 D12 0.15294 -0.05184 0.000001000.00000 75 D13 0.11383 0.04486 0.000001000.00000 76 D14 -0.05574 -0.05627 0.000001000.00000 77 D15 -0.04901 -0.08517 0.000001000.00000 78 D16 -0.04524 -0.08433 0.000001000.00000 79 D17 -0.05142 -0.04043 0.000001000.00000 80 D18 -0.04469 -0.06933 0.000001000.00000 81 D19 -0.04092 -0.06849 0.000001000.00000 82 D20 -0.05155 -0.03269 0.000001000.00000 83 D21 -0.04482 -0.06160 0.000001000.00000 84 D22 -0.04105 -0.06075 0.000001000.00000 85 D23 -0.00084 -0.13697 0.000001000.00000 86 D24 -0.07482 0.00466 0.000001000.00000 87 D25 -0.11446 0.00871 0.000001000.00000 88 D26 -0.10072 -0.02650 0.000001000.00000 89 D27 0.09162 0.05427 0.000001000.00000 90 D28 -0.01160 0.06598 0.000001000.00000 91 D29 0.06272 0.01165 0.000001000.00000 92 D30 -0.04523 0.02271 0.000001000.00000 93 D31 0.06143 0.00547 0.000001000.00000 94 D32 -0.03264 -0.04049 0.000001000.00000 95 D33 -0.16418 -0.07895 0.000001000.00000 96 D34 -0.14408 -0.05945 0.000001000.00000 97 D35 -0.14907 -0.02802 0.000001000.00000 98 D36 -0.15230 -0.01200 0.000001000.00000 99 D37 -0.13220 0.00749 0.000001000.00000 100 D38 -0.13719 0.03893 0.000001000.00000 101 D39 -0.16322 -0.06617 0.000001000.00000 102 D40 -0.14311 -0.04667 0.000001000.00000 103 D41 -0.14810 -0.01523 0.000001000.00000 104 D42 -0.14176 0.01542 0.000001000.00000 105 D43 -0.05740 -0.08612 0.000001000.00000 106 D44 0.00782 -0.08434 0.000001000.00000 107 D45 -0.08835 -0.11579 0.000001000.00000 108 D46 0.01444 0.08600 0.000001000.00000 109 D47 0.11465 -0.12847 0.000001000.00000 110 D48 -0.04148 0.00487 0.000001000.00000 111 D49 -0.06153 0.05418 0.000001000.00000 112 D50 -0.07656 0.16230 0.000001000.00000 113 D51 -0.14289 0.13289 0.000001000.00000 114 D52 -0.16295 0.18221 0.000001000.00000 115 D53 0.02850 -0.05984 0.000001000.00000 116 D54 -0.03783 -0.08924 0.000001000.00000 117 D55 -0.05789 -0.03993 0.000001000.00000 118 D56 0.06380 0.03297 0.000001000.00000 119 D57 -0.05862 -0.00658 0.000001000.00000 120 D58 -0.07247 0.01387 0.000001000.00000 121 D59 0.15101 -0.05141 0.000001000.00000 122 D60 0.02859 -0.09096 0.000001000.00000 123 D61 0.01474 -0.07050 0.000001000.00000 124 D62 0.12818 0.00065 0.000001000.00000 125 D63 0.00576 -0.03890 0.000001000.00000 126 D64 -0.00809 -0.01844 0.000001000.00000 127 D65 0.00254 -0.02522 0.000001000.00000 128 D66 0.08778 -0.14100 0.000001000.00000 129 D67 -0.02252 -0.11115 0.000001000.00000 130 D68 0.10726 0.02342 0.000001000.00000 131 D69 0.19251 -0.09236 0.000001000.00000 132 D70 0.08221 -0.06251 0.000001000.00000 133 D71 0.09637 0.04267 0.000001000.00000 134 D72 0.18161 -0.07311 0.000001000.00000 135 D73 0.07131 -0.04326 0.000001000.00000 136 D74 0.06490 0.01326 0.000001000.00000 137 D75 -0.05387 0.07292 0.000001000.00000 138 D76 0.05269 0.03613 0.000001000.00000 RFO step: Lambda0=1.706661446D-09 Lambda=-1.59120313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04067080 RMS(Int)= 0.00193129 Iteration 2 RMS(Cart)= 0.00153085 RMS(Int)= 0.00089998 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00089997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07643 0.00078 0.00000 0.00074 0.00074 2.07717 R2 2.07812 0.00102 0.00000 -0.00136 -0.00056 2.07755 R3 2.60797 0.00066 0.00000 0.00370 0.00381 2.61178 R4 3.96376 0.00073 0.00000 0.08000 0.07998 4.04374 R5 4.72070 -0.00020 0.00000 -0.06750 -0.06752 4.65317 R6 4.88528 0.00108 0.00000 0.02438 0.02435 4.90963 R7 2.07509 0.00125 0.00000 0.00011 -0.00011 2.07498 R8 2.07390 0.00092 0.00000 0.00215 0.00370 2.07761 R9 4.08260 0.00086 0.00000 -0.04677 -0.04925 4.03335 R10 4.30375 -0.00009 0.00000 0.08588 0.08759 4.39134 R11 5.60717 0.00005 0.00000 -0.07540 -0.07615 5.53102 R12 2.08016 0.00076 0.00000 0.00342 0.00308 2.08324 R13 2.07351 0.00066 0.00000 -0.00052 -0.00052 2.07299 R14 2.61287 -0.00015 0.00000 -0.00307 -0.00318 2.60970 R15 2.08128 0.00009 0.00000 -0.00073 -0.00073 2.08056 R16 2.64119 0.00085 0.00000 -0.00142 -0.00138 2.63981 R17 2.08294 -0.00008 0.00000 -0.00077 -0.00077 2.08217 R18 2.61130 -0.00070 0.00000 -0.00090 0.00010 2.61140 R19 2.07793 0.00041 0.00000 0.00206 0.00230 2.08023 R20 2.07366 0.00093 0.00000 0.00059 0.00059 2.07426 A1 2.00715 0.00024 0.00000 0.00460 0.00350 2.01065 A2 2.12768 -0.00012 0.00000 0.01520 0.01513 2.14281 A3 1.52888 0.00009 0.00000 -0.02957 -0.02876 1.50012 A4 2.06742 0.00003 0.00000 -0.00080 -0.00049 2.06693 A5 1.70361 -0.00039 0.00000 -0.02854 -0.02809 1.67552 A6 1.84823 -0.00003 0.00000 0.01228 0.01048 1.85871 A7 1.25361 0.00017 0.00000 0.03624 0.03582 1.28943 A8 1.39279 -0.00004 0.00000 0.00886 0.00809 1.40088 A9 2.08661 -0.00012 0.00000 0.00398 0.00495 2.09157 A10 2.12664 -0.00019 0.00000 -0.01422 -0.01446 2.11218 A11 1.89533 0.00002 0.00000 0.00983 0.00752 1.90285 A12 1.99532 0.00044 0.00000 -0.00771 -0.00892 1.98640 A13 1.69165 -0.00043 0.00000 -0.00715 -0.00731 1.68434 A14 1.47050 0.00018 0.00000 0.04010 0.04147 1.51197 A15 1.39544 0.00020 0.00000 -0.01424 -0.01656 1.37888 A16 1.23030 0.00013 0.00000 0.00764 0.00687 1.23717 A17 1.59770 -0.00041 0.00000 -0.03227 -0.03240 1.56530 A18 1.78800 0.00024 0.00000 0.00310 0.00364 1.79164 A19 1.66996 0.00030 0.00000 -0.01277 -0.01337 1.65660 A20 2.00215 0.00011 0.00000 0.01201 0.01179 2.01394 A21 2.09938 0.00028 0.00000 -0.00772 -0.00837 2.09101 A22 2.11379 -0.00044 0.00000 0.01142 0.01139 2.12518 A23 1.19112 0.00062 0.00000 0.03661 0.03714 1.22826 A24 1.23213 -0.00013 0.00000 0.00063 0.00095 1.23308 A25 1.72142 0.00000 0.00000 -0.00539 -0.00463 1.71679 A26 1.60483 0.00029 0.00000 0.02325 0.02205 1.62688 A27 2.08587 0.00042 0.00000 0.01387 0.01392 2.09979 A28 2.10764 -0.00022 0.00000 -0.01555 -0.01586 2.09178 A29 2.07503 -0.00017 0.00000 0.00565 0.00558 2.08061 A30 1.84292 0.00005 0.00000 0.00821 0.00650 1.84942 A31 1.86405 -0.00045 0.00000 -0.06188 -0.06144 1.80261 A32 0.86539 0.00049 0.00000 0.04076 0.04096 0.90636 A33 2.06109 -0.00009 0.00000 0.00489 0.00508 2.06618 A34 2.12364 0.00006 0.00000 0.00048 -0.00074 2.12291 A35 2.08792 0.00003 0.00000 -0.00770 -0.00696 2.08097 A36 1.78286 0.00003 0.00000 -0.00639 -0.00673 1.77613 A37 1.49568 -0.00012 0.00000 0.04651 0.04640 1.54207 A38 1.77079 0.00030 0.00000 -0.01346 -0.01393 1.75686 A39 2.11703 0.00052 0.00000 -0.00903 -0.00911 2.10792 A40 2.08986 -0.00040 0.00000 0.00438 0.00430 2.09416 A41 2.00852 -0.00018 0.00000 -0.00553 -0.00528 2.00324 A42 1.58065 0.00032 0.00000 -0.07136 -0.07237 1.50828 D1 2.16829 -0.00029 0.00000 -0.04612 -0.04555 2.12275 D2 -1.40167 0.00009 0.00000 0.00107 0.00289 -1.39878 D3 -1.98992 0.00002 0.00000 0.03038 0.02998 -1.95994 D4 1.56437 -0.00031 0.00000 -0.01921 -0.02026 1.54411 D5 0.28708 -0.00015 0.00000 -0.11897 -0.11834 0.16873 D6 -2.42609 -0.00060 0.00000 -0.06819 -0.06897 -2.49506 D7 2.20158 -0.00076 0.00000 -0.11878 -0.11945 2.08214 D8 2.98617 0.00029 0.00000 -0.06878 -0.06734 2.91883 D9 0.27301 -0.00016 0.00000 -0.01800 -0.01797 0.25504 D10 -1.38251 -0.00032 0.00000 -0.06858 -0.06844 -1.45095 D11 -1.41004 -0.00020 0.00000 -0.09621 -0.09528 -1.50531 D12 2.15998 -0.00065 0.00000 -0.04543 -0.04591 2.11407 D13 0.50447 -0.00081 0.00000 -0.09602 -0.09638 0.40809 D14 -1.35955 0.00089 0.00000 0.03175 0.03194 -1.32761 D15 0.66045 0.00094 0.00000 0.03625 0.03636 0.69681 D16 2.81805 0.00063 0.00000 0.04494 0.04494 2.86299 D17 2.91811 0.00064 0.00000 0.03134 0.03126 2.94937 D18 -1.34507 0.00069 0.00000 0.03584 0.03568 -1.30940 D19 0.81252 0.00039 0.00000 0.04452 0.04426 0.85678 D20 0.77942 0.00079 0.00000 0.04011 0.04017 0.81959 D21 2.79943 0.00083 0.00000 0.04461 0.04458 2.84401 D22 -1.32616 0.00053 0.00000 0.05329 0.05316 -1.27300 D23 -1.19223 0.00063 0.00000 -0.00200 -0.00161 -1.19385 D24 0.67628 0.00032 0.00000 0.04866 0.04886 0.72514 D25 2.74180 0.00077 0.00000 0.06506 0.06507 2.80687 D26 -1.45377 0.00065 0.00000 0.07466 0.07450 -1.37927 D27 1.78434 -0.00033 0.00000 -0.03509 -0.03587 1.74847 D28 -1.75493 -0.00005 0.00000 -0.08404 -0.08350 -1.83843 D29 -0.23995 0.00000 0.00000 -0.04380 -0.04203 -0.28199 D30 -1.38987 -0.00024 0.00000 -0.02279 -0.02267 -1.41254 D31 2.15953 -0.00055 0.00000 0.02277 0.02066 2.18018 D32 0.50113 -0.00013 0.00000 0.01231 0.01003 0.51116 D33 0.44999 0.00076 0.00000 0.10217 0.10278 0.55277 D34 -1.66377 0.00025 0.00000 0.10211 0.10254 -1.56123 D35 2.61686 0.00046 0.00000 0.09912 0.09951 2.71637 D36 2.62133 0.00042 0.00000 0.10683 0.10756 2.72889 D37 0.50757 -0.00009 0.00000 0.10676 0.10732 0.61489 D38 -1.49499 0.00012 0.00000 0.10378 0.10429 -1.39069 D39 -1.67432 0.00090 0.00000 0.10299 0.10271 -1.57161 D40 2.49511 0.00039 0.00000 0.10292 0.10247 2.59758 D41 0.49256 0.00060 0.00000 0.09994 0.09944 0.59200 D42 0.48200 0.00004 0.00000 0.08723 0.08500 0.56700 D43 0.69106 0.00078 0.00000 0.08721 0.08753 0.77859 D44 2.89905 0.00044 0.00000 0.06250 0.06362 2.96267 D45 -1.37860 0.00081 0.00000 0.09925 0.09838 -1.28022 D46 -1.34218 -0.00010 0.00000 0.00619 0.00585 -1.33633 D47 2.18256 0.00013 0.00000 -0.03895 -0.03932 2.14324 D48 -1.88477 -0.00003 0.00000 -0.00262 -0.00316 -1.88793 D49 1.07180 0.00013 0.00000 0.02287 0.02175 1.09355 D50 -1.99087 0.00001 0.00000 0.03271 0.03332 -1.95754 D51 2.73809 0.00023 0.00000 0.04385 0.04344 2.78153 D52 -0.58852 0.00039 0.00000 0.06934 0.06835 -0.52017 D53 1.55859 0.00011 0.00000 -0.01509 -0.01449 1.54411 D54 0.00436 0.00033 0.00000 -0.00394 -0.00437 0.00000 D55 2.96094 0.00049 0.00000 0.02155 0.02054 2.98148 D56 0.35984 -0.00051 0.00000 -0.06864 -0.06953 0.29031 D57 -1.72205 0.00009 0.00000 0.00196 0.00130 -1.72075 D58 1.26349 0.00009 0.00000 -0.01587 -0.01749 1.24599 D59 -0.83562 -0.00058 0.00000 -0.08702 -0.08686 -0.92248 D60 -2.91752 0.00002 0.00000 -0.01643 -0.01603 -2.93355 D61 0.06802 0.00002 0.00000 -0.03426 -0.03482 0.03320 D62 2.12208 -0.00036 0.00000 -0.06081 -0.06132 2.06076 D63 0.04018 0.00024 0.00000 0.00978 0.00951 0.04969 D64 3.02572 0.00024 0.00000 -0.00805 -0.00929 3.01644 D65 0.50154 0.00007 0.00000 -0.00301 -0.00509 0.49645 D66 2.11340 0.00007 0.00000 0.04644 0.04386 2.15725 D67 -1.43437 -0.00014 0.00000 0.01610 0.01486 -1.41950 D68 -0.95842 -0.00030 0.00000 -0.04401 -0.04370 -1.00212 D69 0.65344 -0.00029 0.00000 0.00544 0.00525 0.65869 D70 -2.89432 -0.00051 0.00000 -0.02490 -0.02374 -2.91807 D71 2.02477 -0.00030 0.00000 -0.06099 -0.06159 1.96318 D72 -2.64655 -0.00030 0.00000 -0.01154 -0.01265 -2.65920 D73 0.08887 -0.00052 0.00000 -0.04189 -0.04164 0.04723 D74 -0.23481 -0.00013 0.00000 -0.04120 -0.03999 -0.27480 D75 -2.00826 -0.00012 0.00000 -0.06143 -0.05946 -2.06772 D76 1.52180 0.00015 0.00000 -0.03464 -0.03406 1.48774 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.182111 0.001800 NO RMS Displacement 0.040718 0.001200 NO Predicted change in Energy=-1.046943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828271 -0.953407 0.695737 2 1 0 -1.238170 -1.878603 0.632383 3 1 0 -2.816907 -1.059917 1.164693 4 6 0 -1.256324 0.303755 0.644654 5 1 0 -0.196465 0.411374 0.378596 6 1 0 -1.646013 1.128827 1.257946 7 6 0 -2.473848 -1.408513 -1.293002 8 1 0 -1.497554 -1.073393 -1.680093 9 1 0 -2.617295 -2.495449 -1.256250 10 6 0 -3.541856 -0.533222 -1.273947 11 1 0 -4.572874 -0.915757 -1.220709 12 6 0 -3.314953 0.837487 -1.128776 13 1 0 -4.176086 1.491389 -0.916873 14 6 0 -2.036732 1.355225 -1.040833 15 1 0 -1.216273 0.935231 -1.642692 16 1 0 -1.886480 2.393981 -0.719516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099191 0.000000 3 H 1.099393 1.856344 0.000000 4 C 1.382096 2.182468 2.136694 0.000000 5 H 2.150813 2.528547 3.106342 1.098030 0.000000 6 H 2.164485 3.098758 2.484007 1.099422 1.840974 7 C 2.139853 2.335592 2.505888 2.858100 3.360461 8 H 2.401736 2.462354 3.135870 2.712780 2.852291 9 H 2.609733 2.418557 2.821624 3.647084 4.121014 10 C 2.644350 3.278889 2.598062 3.099229 3.849000 11 H 3.347690 3.934625 2.965526 3.995784 4.844791 12 C 2.957426 3.846018 3.017978 2.769093 3.489800 13 H 3.753634 4.731637 3.562225 3.517648 4.322274 14 C 2.896362 3.727599 3.362429 2.134359 2.508428 15 H 3.067531 3.618578 3.797902 2.373250 2.323799 16 H 3.634740 4.528014 4.042938 2.574315 2.827142 6 7 8 9 10 6 H 0.000000 7 C 3.691983 0.000000 8 H 3.674763 1.102404 0.000000 9 H 4.516630 1.096977 1.858953 0.000000 10 C 3.573109 1.380992 2.153116 2.169208 0.000000 11 H 4.346328 2.157300 3.113434 2.514156 1.100984 12 C 2.926889 2.403944 2.694133 3.407557 1.396927 13 H 3.355973 3.383566 3.786177 4.294169 2.151464 14 C 2.342712 2.809432 2.568570 3.900148 2.426102 15 H 2.938683 2.682707 2.028568 3.725824 2.775007 16 H 2.359829 3.890096 3.618929 4.972796 3.408251 11 12 13 14 15 11 H 0.000000 12 C 2.159788 0.000000 13 H 2.458477 1.101835 0.000000 14 C 3.409066 1.381895 2.147264 0.000000 15 H 3.856293 2.162897 3.097841 1.100810 0.000000 16 H 4.292117 2.151906 2.468991 1.097649 1.851860 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 -1.267378 -0.884187 -0.410988 2 1 0 -1.672874 -1.745034 0.139228 3 1 0 -0.896421 -1.107127 -1.421608 4 6 0 -1.597730 0.422448 -0.104783 5 1 0 -2.161731 0.643087 0.811126 6 1 0 -1.724055 1.175219 -0.896053 7 6 0 0.572979 -1.298344 0.599226 8 1 0 0.160772 -0.853369 1.519757 9 1 0 0.613985 -2.394450 0.584143 10 6 0 1.348035 -0.530142 -0.247115 11 1 0 2.031949 -1.010744 -0.963668 12 6 0 1.129174 0.846910 -0.332160 13 1 0 1.614483 1.404935 -1.148936 14 6 0 0.174651 1.478280 0.442367 15 1 0 -0.000444 1.168467 1.484069 16 1 0 -0.124058 2.509221 0.212659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033566 3.8432259 2.4871620 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 142.3707789291 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997016 -0.000473 -0.005708 -0.076982 Ang= -8.85 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) = 0.114942164991 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.002549995 0.004101810 0.001033997 2 1 0.001801031 0.001833604 -0.000757472 3 1 -0.000339720 -0.002047678 0.000567761 4 6 0.000008918 -0.005257968 0.005310728 5 1 0.000771979 0.000119968 -0.002462701 6 1 -0.002868491 -0.000269151 -0.000473273 7 6 -0.002397031 0.001680383 -0.000724275 8 1 0.000383738 -0.003427975 0.000558802 9 1 -0.001302346 0.000322512 -0.000062887 10 6 0.001870835 -0.004994809 -0.003116724 11 1 0.000163392 0.000310255 0.000497365 12 6 0.000304561 0.007149041 0.001946044 13 1 -0.000472338 -0.000199333 0.000421473 14 6 -0.001579393 -0.000152555 -0.003986212 15 1 0.001100025 -0.000235779 0.001730792 16 1 0.000004846 0.001067676 -0.000483417 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149041 RMS 0.002274723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004624328 RMS 0.000784640 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 --- -0.02761 0.00174 0.00584 0.00697 0.00965 Eigenvalues --- 0.01330 0.01482 0.01583 0.01688 0.01984 Eigenvalues --- 0.02251 0.02395 0.02475 0.02795 0.02861 Eigenvalues --- 0.03421 0.03622 0.04014 0.04174 0.04382 Eigenvalues --- 0.04960 0.05369 0.05705 0.06275 0.07561 Eigenvalues --- 0.08543 0.10191 0.10626 0.28903 0.31114 Eigenvalues --- 0.31485 0.34403 0.35210 0.36420 0.36717 Eigenvalues --- 0.37285 0.37941 0.38358 0.46008 0.52015 Eigenvalues --- 0.60375 0.688151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.43513 0.32737 0.28270 0.19309 0.19155 D5 D6 D50 D1 R11 1 -0.18381 -0.17488 0.16685 -0.15616 0.14611 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00014 -0.01445 0.00186 -0.02761 2 R2 0.00140 -0.02257 0.00195 0.00174 3 R3 0.02913 -0.09840 0.00042 0.00584 4 R4 -0.06491 0.43513 0.00034 0.00697 5 R5 0.18505 0.06370 -0.00054 0.00965 6 R6 0.24058 0.02847 0.00025 0.01330 7 R7 0.00126 0.00320 -0.00015 0.01482 8 R8 -0.01807 -0.01445 -0.00011 0.01583 9 R9 -0.02618 0.32737 -0.00080 0.01688 10 R10 0.13455 0.28270 -0.00172 0.01984 11 R11 0.38492 0.14611 0.00058 0.02251 12 R12 0.00175 -0.01616 -0.00177 0.02395 13 R13 -0.00122 -0.01203 -0.00066 0.02475 14 R14 0.03325 -0.09064 0.00037 0.02795 15 R15 -0.00378 0.00307 -0.00012 0.02861 16 R16 -0.01914 0.05973 -0.00038 0.03421 17 R17 -0.00353 -0.00076 0.00118 0.03622 18 R18 0.02527 -0.05641 0.00108 0.04014 19 R19 -0.00103 -0.00554 0.00048 0.04174 20 R20 -0.00085 -0.00167 0.00092 0.04382 21 A1 -0.00889 -0.00867 0.00173 0.04960 22 A2 -0.00533 0.05480 0.00001 0.05369 23 A3 0.05101 -0.09555 0.00032 0.05705 24 A4 -0.02133 0.02997 0.00347 0.06275 25 A5 0.07523 -0.08671 0.00140 0.07561 26 A6 -0.02683 -0.02538 -0.00140 0.08543 27 A7 -0.06295 0.07389 -0.00167 0.10191 28 A8 -0.04424 0.09203 -0.00098 0.10626 29 A9 -0.01835 0.03464 -0.00100 0.28903 30 A10 -0.01750 0.01179 -0.00081 0.31114 31 A11 -0.00657 -0.01200 0.00039 0.31485 32 A12 -0.01468 -0.04521 0.00113 0.34403 33 A13 0.07374 0.06834 -0.00102 0.35210 34 A14 0.04663 -0.07011 -0.00125 0.36420 35 A15 -0.03345 -0.06745 -0.00070 0.36717 36 A16 -0.08385 0.05461 0.00026 0.37285 37 A17 0.05079 -0.09340 -0.00002 0.37941 38 A18 -0.04189 -0.05595 0.00215 0.38358 39 A19 0.07916 -0.05346 -0.00462 0.46008 40 A20 0.00035 0.00025 -0.00164 0.52015 41 A21 -0.02410 0.03702 -0.00137 0.60375 42 A22 -0.00759 0.03277 0.00244 0.68815 43 A23 -0.06115 0.06855 0.000001000.00000 44 A24 -0.05380 0.08662 0.000001000.00000 45 A25 0.07236 -0.01855 0.000001000.00000 46 A26 -0.04043 -0.01211 0.000001000.00000 47 A27 -0.01263 0.00177 0.000001000.00000 48 A28 -0.00504 0.03392 0.000001000.00000 49 A29 0.01462 -0.02799 0.000001000.00000 50 A30 -0.01650 -0.02627 0.000001000.00000 51 A31 0.09273 0.04166 0.000001000.00000 52 A32 -0.10857 0.00435 0.000001000.00000 53 A33 0.01858 -0.01013 0.000001000.00000 54 A34 -0.00239 0.00501 0.000001000.00000 55 A35 -0.01899 0.00777 0.000001000.00000 56 A36 0.09549 -0.00031 0.000001000.00000 57 A37 0.04126 -0.09059 0.000001000.00000 58 A38 -0.03207 0.05871 0.000001000.00000 59 A39 -0.03659 0.00040 0.000001000.00000 60 A40 -0.00741 0.02511 0.000001000.00000 61 A41 -0.00170 -0.01465 0.000001000.00000 62 A42 -0.00734 0.08544 0.000001000.00000 63 D1 0.10517 -0.15616 0.000001000.00000 64 D2 -0.00258 0.06986 0.000001000.00000 65 D3 -0.05857 0.19309 0.000001000.00000 66 D4 0.04068 -0.02876 0.000001000.00000 67 D5 0.07119 -0.18381 0.000001000.00000 68 D6 0.19693 -0.17488 0.000001000.00000 69 D7 0.15076 -0.08492 0.000001000.00000 70 D8 -0.03716 0.04144 0.000001000.00000 71 D9 0.08858 0.05038 0.000001000.00000 72 D10 0.04242 0.14033 0.000001000.00000 73 D11 0.02787 -0.06772 0.000001000.00000 74 D12 0.15361 -0.05879 0.000001000.00000 75 D13 0.10744 0.03117 0.000001000.00000 76 D14 -0.06594 -0.04741 0.000001000.00000 77 D15 -0.05736 -0.07601 0.000001000.00000 78 D16 -0.05002 -0.07332 0.000001000.00000 79 D17 -0.05904 -0.03329 0.000001000.00000 80 D18 -0.05046 -0.06189 0.000001000.00000 81 D19 -0.04312 -0.05920 0.000001000.00000 82 D20 -0.05876 -0.02204 0.000001000.00000 83 D21 -0.05018 -0.05064 0.000001000.00000 84 D22 -0.04285 -0.04796 0.000001000.00000 85 D23 -0.01119 -0.13287 0.000001000.00000 86 D24 -0.08033 0.01597 0.000001000.00000 87 D25 -0.11537 0.02133 0.000001000.00000 88 D26 -0.09775 -0.01252 0.000001000.00000 89 D27 0.09154 0.05187 0.000001000.00000 90 D28 -0.02629 0.05654 0.000001000.00000 91 D29 0.05577 0.00471 0.000001000.00000 92 D30 -0.04688 0.01813 0.000001000.00000 93 D31 0.07272 0.00719 0.000001000.00000 94 D32 -0.02853 -0.03753 0.000001000.00000 95 D33 -0.15246 -0.06007 0.000001000.00000 96 D34 -0.13306 -0.03999 0.000001000.00000 97 D35 -0.13755 -0.01074 0.000001000.00000 98 D36 -0.13880 0.00835 0.000001000.00000 99 D37 -0.11940 0.02844 0.000001000.00000 100 D38 -0.12390 0.05769 0.000001000.00000 101 D39 -0.15004 -0.04506 0.000001000.00000 102 D40 -0.13064 -0.02498 0.000001000.00000 103 D41 -0.13513 0.00427 0.000001000.00000 104 D42 -0.13146 0.03465 0.000001000.00000 105 D43 -0.05033 -0.06940 0.000001000.00000 106 D44 0.01080 -0.07243 0.000001000.00000 107 D45 -0.06939 -0.09469 0.000001000.00000 108 D46 0.02280 0.08705 0.000001000.00000 109 D47 0.12032 -0.13424 0.000001000.00000 110 D48 -0.03385 0.00369 0.000001000.00000 111 D49 -0.05453 0.05665 0.000001000.00000 112 D50 -0.07507 0.16685 0.000001000.00000 113 D51 -0.13566 0.13858 0.000001000.00000 114 D52 -0.15635 0.19155 0.000001000.00000 115 D53 0.02756 -0.06259 0.000001000.00000 116 D54 -0.03304 -0.09086 0.000001000.00000 117 D55 -0.05372 -0.03789 0.000001000.00000 118 D56 0.06304 0.02306 0.000001000.00000 119 D57 -0.05344 -0.00492 0.000001000.00000 120 D58 -0.07372 0.01324 0.000001000.00000 121 D59 0.14876 -0.06529 0.000001000.00000 122 D60 0.03228 -0.09326 0.000001000.00000 123 D61 0.01200 -0.07510 0.000001000.00000 124 D62 0.12582 -0.01025 0.000001000.00000 125 D63 0.00935 -0.03822 0.000001000.00000 126 D64 -0.01094 -0.02007 0.000001000.00000 127 D65 0.00508 -0.02218 0.000001000.00000 128 D66 0.10358 -0.13036 0.000001000.00000 129 D67 -0.01796 -0.10505 0.000001000.00000 130 D68 0.10003 0.01683 0.000001000.00000 131 D69 0.19854 -0.09135 0.000001000.00000 132 D70 0.07700 -0.06604 0.000001000.00000 133 D71 0.08326 0.03339 0.000001000.00000 134 D72 0.18177 -0.07479 0.000001000.00000 135 D73 0.06023 -0.04948 0.000001000.00000 136 D74 0.05837 0.01007 0.000001000.00000 137 D75 -0.07430 0.06510 0.000001000.00000 138 D76 0.04207 0.03186 0.000001000.00000 RFO step: Lambda0=1.253566547D-04 Lambda=-1.93943161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04144316 RMS(Int)= 0.00166339 Iteration 2 RMS(Cart)= 0.00148371 RMS(Int)= 0.00081979 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00081978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07717 -0.00025 0.00000 -0.00170 -0.00117 2.07600 R2 2.07755 0.00057 0.00000 0.00269 0.00310 2.08065 R3 2.61178 -0.00320 0.00000 -0.00774 -0.00761 2.60417 R4 4.04374 0.00163 0.00000 0.02913 0.02715 4.07088 R5 4.65317 -0.00041 0.00000 -0.13706 -0.13589 4.51728 R6 4.90963 0.00091 0.00000 0.04715 0.04703 4.95665 R7 2.07498 0.00140 0.00000 -0.00084 -0.00082 2.07415 R8 2.07761 0.00101 0.00000 0.00760 0.00874 2.08635 R9 4.03335 0.00240 0.00000 -0.01955 -0.02083 4.01252 R10 4.39134 -0.00027 0.00000 0.03223 0.03251 4.42386 R11 5.53102 -0.00030 0.00000 -0.08923 -0.08917 5.44185 R12 2.08324 -0.00028 0.00000 -0.00234 -0.00219 2.08105 R13 2.07299 -0.00015 0.00000 0.00069 0.00069 2.07367 R14 2.60970 -0.00132 0.00000 -0.00162 -0.00088 2.60882 R15 2.08056 -0.00024 0.00000 0.00138 0.00138 2.08193 R16 2.63981 0.00462 0.00000 0.00542 0.00549 2.64530 R17 2.08217 0.00033 0.00000 0.00037 0.00037 2.08253 R18 2.61140 -0.00053 0.00000 0.00490 0.00486 2.61627 R19 2.08023 0.00028 0.00000 0.00109 0.00104 2.08127 R20 2.07426 0.00087 0.00000 0.00055 0.00055 2.07481 A1 2.01065 0.00014 0.00000 0.00209 0.00124 2.01189 A2 2.14281 -0.00033 0.00000 0.00287 0.00286 2.14567 A3 1.50012 0.00010 0.00000 -0.01431 -0.01315 1.48696 A4 2.06693 0.00014 0.00000 -0.00026 0.00085 2.06777 A5 1.67552 -0.00059 0.00000 -0.03429 -0.03416 1.64136 A6 1.85871 0.00060 0.00000 0.03352 0.03125 1.88996 A7 1.28943 0.00061 0.00000 0.05532 0.05438 1.34382 A8 1.40088 -0.00004 0.00000 -0.00875 -0.01016 1.39072 A9 2.09157 -0.00007 0.00000 0.01360 0.01432 2.10588 A10 2.11218 -0.00050 0.00000 -0.02491 -0.02540 2.08679 A11 1.90285 0.00073 0.00000 0.01875 0.01739 1.92024 A12 1.98640 0.00078 0.00000 0.00389 0.00390 1.99030 A13 1.68434 -0.00070 0.00000 -0.02670 -0.02701 1.65733 A14 1.51197 -0.00043 0.00000 0.02252 0.02399 1.53596 A15 1.37888 0.00044 0.00000 0.00616 0.00528 1.38416 A16 1.23717 0.00075 0.00000 0.01625 0.01513 1.25230 A17 1.56530 -0.00027 0.00000 -0.01888 -0.01859 1.54671 A18 1.79164 0.00031 0.00000 0.00068 0.00027 1.79191 A19 1.65660 0.00013 0.00000 0.00102 0.00024 1.65684 A20 2.01394 -0.00042 0.00000 -0.00690 -0.00707 2.00687 A21 2.09101 0.00065 0.00000 0.01314 0.01349 2.10450 A22 2.12518 -0.00028 0.00000 -0.00023 -0.00025 2.12493 A23 1.22826 0.00093 0.00000 0.05845 0.05843 1.28669 A24 1.23308 0.00009 0.00000 -0.02852 -0.02924 1.20383 A25 1.71679 -0.00012 0.00000 0.00988 0.01064 1.72743 A26 1.62688 -0.00018 0.00000 0.02535 0.02462 1.65150 A27 2.09979 -0.00029 0.00000 -0.01688 -0.01656 2.08324 A28 2.09178 0.00075 0.00000 0.03104 0.03052 2.12230 A29 2.08061 -0.00052 0.00000 -0.01382 -0.01377 2.06684 A30 1.84942 -0.00128 0.00000 -0.00847 -0.01042 1.83900 A31 1.80261 0.00029 0.00000 -0.02076 -0.02019 1.78243 A32 0.90636 0.00074 0.00000 0.04218 0.04255 0.94891 A33 2.06618 0.00027 0.00000 -0.00945 -0.00924 2.05694 A34 2.12291 -0.00112 0.00000 0.00498 0.00443 2.12733 A35 2.08097 0.00082 0.00000 0.00538 0.00565 2.08662 A36 1.77613 -0.00021 0.00000 -0.01764 -0.01797 1.75816 A37 1.54207 -0.00066 0.00000 0.03081 0.03085 1.57292 A38 1.75686 0.00059 0.00000 -0.00566 -0.00572 1.75113 A39 2.10792 0.00086 0.00000 0.00337 0.00326 2.11118 A40 2.09416 -0.00058 0.00000 0.00193 0.00217 2.09633 A41 2.00324 -0.00013 0.00000 -0.00779 -0.00779 1.99545 A42 1.50828 0.00094 0.00000 -0.04902 -0.04965 1.45863 D1 2.12275 -0.00091 0.00000 -0.05267 -0.05441 2.06834 D2 -1.39878 -0.00105 0.00000 -0.03913 -0.03957 -1.43835 D3 -1.95994 0.00020 0.00000 -0.00275 -0.00181 -1.96175 D4 1.54411 0.00044 0.00000 -0.01636 -0.01640 1.52771 D5 0.16873 0.00055 0.00000 -0.06792 -0.06848 0.10025 D6 -2.49506 -0.00013 0.00000 -0.05121 -0.05262 -2.54769 D7 2.08214 0.00014 0.00000 -0.08077 -0.08226 1.99987 D8 2.91883 0.00041 0.00000 -0.05345 -0.05310 2.86574 D9 0.25504 -0.00028 0.00000 -0.03675 -0.03724 0.21780 D10 -1.45095 0.00000 0.00000 -0.06631 -0.06688 -1.51782 D11 -1.50531 0.00014 0.00000 -0.07389 -0.07447 -1.57979 D12 2.11407 -0.00055 0.00000 -0.05718 -0.05861 2.05547 D13 0.40809 -0.00027 0.00000 -0.08674 -0.08825 0.31984 D14 -1.32761 0.00147 0.00000 0.11302 0.11293 -1.21468 D15 0.69681 0.00101 0.00000 0.10132 0.10118 0.79799 D16 2.86299 0.00084 0.00000 0.10159 0.10107 2.96406 D17 2.94937 0.00131 0.00000 0.11110 0.11096 3.06033 D18 -1.30940 0.00085 0.00000 0.09940 0.09921 -1.21019 D19 0.85678 0.00067 0.00000 0.09967 0.09910 0.95588 D20 0.81959 0.00122 0.00000 0.11525 0.11518 0.93478 D21 2.84401 0.00076 0.00000 0.10355 0.10343 2.94744 D22 -1.27300 0.00058 0.00000 0.10382 0.10332 -1.16968 D23 -1.19385 0.00095 0.00000 0.07409 0.07490 -1.11895 D24 0.72514 0.00073 0.00000 0.08773 0.08735 0.81249 D25 2.80687 0.00047 0.00000 0.06748 0.06693 2.87380 D26 -1.37927 -0.00012 0.00000 0.05998 0.05990 -1.31937 D27 1.74847 0.00048 0.00000 -0.01837 -0.01918 1.72929 D28 -1.83843 0.00080 0.00000 -0.04174 -0.04208 -1.88051 D29 -0.28199 0.00010 0.00000 -0.02832 -0.02731 -0.30930 D30 -1.41254 -0.00072 0.00000 -0.02303 -0.02332 -1.43586 D31 2.18018 -0.00117 0.00000 -0.01034 -0.01181 2.16838 D32 0.51116 -0.00020 0.00000 0.00904 0.00718 0.51835 D33 0.55277 0.00056 0.00000 0.07382 0.07354 0.62631 D34 -1.56123 -0.00015 0.00000 0.06503 0.06516 -1.49607 D35 2.71637 0.00007 0.00000 0.06730 0.06740 2.78378 D36 2.72889 0.00041 0.00000 0.08287 0.08249 2.81138 D37 0.61489 -0.00031 0.00000 0.07408 0.07411 0.68900 D38 -1.39069 -0.00008 0.00000 0.07635 0.07635 -1.31434 D39 -1.57161 0.00116 0.00000 0.08940 0.08874 -1.48288 D40 2.59758 0.00044 0.00000 0.08061 0.08036 2.67793 D41 0.59200 0.00067 0.00000 0.08288 0.08260 0.67459 D42 0.56700 0.00009 0.00000 0.06272 0.06201 0.62901 D43 0.77859 0.00001 0.00000 0.08331 0.08314 0.86173 D44 2.96267 -0.00016 0.00000 0.05759 0.05779 3.02046 D45 -1.28022 0.00056 0.00000 0.07462 0.07387 -1.20635 D46 -1.33633 -0.00054 0.00000 -0.00177 -0.00379 -1.34013 D47 2.14324 -0.00034 0.00000 -0.02000 -0.02316 2.12009 D48 -1.88793 -0.00027 0.00000 -0.03407 -0.03354 -1.92147 D49 1.09355 -0.00074 0.00000 -0.03286 -0.03338 1.06017 D50 -1.95754 -0.00009 0.00000 -0.01301 -0.01131 -1.96885 D51 2.78153 -0.00011 0.00000 -0.01426 -0.01351 2.76802 D52 -0.52017 -0.00059 0.00000 -0.01305 -0.01335 -0.53352 D53 1.54411 0.00013 0.00000 -0.03137 -0.03091 1.51319 D54 0.00000 0.00012 0.00000 -0.03262 -0.03312 -0.03312 D55 2.98148 -0.00036 0.00000 -0.03141 -0.03296 2.94852 D56 0.29031 -0.00019 0.00000 -0.06381 -0.06369 0.22663 D57 -1.72075 0.00022 0.00000 -0.02581 -0.02581 -1.74656 D58 1.24599 0.00006 0.00000 -0.01923 -0.01969 1.22631 D59 -0.92248 -0.00007 0.00000 -0.04083 -0.03960 -0.96208 D60 -2.93355 0.00034 0.00000 -0.00283 -0.00172 -2.93527 D61 0.03320 0.00018 0.00000 0.00375 0.00440 0.03759 D62 2.06076 -0.00053 0.00000 -0.03997 -0.03975 2.02101 D63 0.04969 -0.00011 0.00000 -0.00198 -0.00187 0.04782 D64 3.01644 -0.00027 0.00000 0.00460 0.00425 3.02069 D65 0.49645 -0.00003 0.00000 -0.00642 -0.00762 0.48883 D66 2.15725 -0.00072 0.00000 0.02035 0.01890 2.17615 D67 -1.41950 -0.00036 0.00000 0.01186 0.01077 -1.40873 D68 -1.00212 0.00038 0.00000 -0.01855 -0.01787 -1.01999 D69 0.65869 -0.00030 0.00000 0.00823 0.00864 0.66733 D70 -2.91807 0.00005 0.00000 -0.00027 0.00051 -2.91755 D71 1.96318 0.00016 0.00000 -0.01336 -0.01310 1.95008 D72 -2.65920 -0.00052 0.00000 0.01341 0.01342 -2.64578 D73 0.04723 -0.00016 0.00000 0.00492 0.00529 0.05252 D74 -0.27480 -0.00009 0.00000 -0.02911 -0.02868 -0.30348 D75 -2.06772 0.00046 0.00000 -0.02746 -0.02684 -2.09455 D76 1.48774 0.00024 0.00000 -0.02151 -0.02131 1.46643 Item Value Threshold Converged? Maximum Force 0.004624 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.187800 0.001800 NO RMS Displacement 0.041112 0.001200 NO Predicted change in Energy=-1.203678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790518 -0.957014 0.680983 2 1 0 -1.161850 -1.851183 0.570962 3 1 0 -2.767024 -1.125116 1.161030 4 6 0 -1.282590 0.323785 0.655774 5 1 0 -0.223565 0.501521 0.428637 6 1 0 -1.745393 1.105763 1.282868 7 6 0 -2.506528 -1.439189 -1.292718 8 1 0 -1.517593 -1.162167 -1.690213 9 1 0 -2.692784 -2.518431 -1.224164 10 6 0 -3.537540 -0.521336 -1.272407 11 1 0 -4.578113 -0.878960 -1.216906 12 6 0 -3.295914 0.850137 -1.130266 13 1 0 -4.156970 1.505861 -0.922712 14 6 0 -2.012165 1.361780 -1.046825 15 1 0 -1.194826 0.943413 -1.655034 16 1 0 -1.852728 2.400147 -0.727691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098574 0.000000 3 H 1.101031 1.857939 0.000000 4 C 1.378068 2.179967 2.134981 0.000000 5 H 2.155538 2.536898 3.106692 1.097596 0.000000 6 H 2.149268 3.096912 2.456705 1.104049 1.846830 7 C 2.154219 2.334781 2.487444 2.898745 3.455624 8 H 2.395652 2.390441 3.113204 2.786922 2.988627 9 H 2.623298 2.451828 2.763329 3.687954 4.236615 10 C 2.656621 3.287918 2.622949 3.084949 3.862928 11 H 3.373242 3.976499 2.999202 3.976682 4.855474 12 C 2.968608 3.839991 3.071056 2.742345 3.462808 13 H 3.773286 4.740416 3.632626 3.485825 4.278611 14 C 2.900217 3.696404 3.410146 2.123336 2.473080 15 H 3.069764 3.572942 3.831558 2.394050 2.341004 16 H 3.641259 4.498624 4.102522 2.559358 2.756093 6 7 8 9 10 6 H 0.000000 7 C 3.699967 0.000000 8 H 3.746280 1.101243 0.000000 9 H 4.507499 1.097339 1.854111 0.000000 10 C 3.519755 1.380526 2.159957 2.168946 0.000000 11 H 4.267588 2.147340 3.109825 2.498476 1.101712 12 C 2.879701 2.427042 2.743234 3.423424 1.399831 13 H 3.292471 3.396201 3.830632 4.292975 2.148373 14 C 2.358852 2.854871 2.651200 3.943441 2.433882 15 H 2.993451 2.743835 2.130466 3.796564 2.789302 16 H 2.393596 3.935380 3.705246 5.014438 3.416193 11 12 13 14 15 11 H 0.000000 12 C 2.154372 0.000000 13 H 2.439525 1.102030 0.000000 14 C 3.410856 1.384468 2.153219 0.000000 15 H 3.867769 2.167637 3.102731 1.101359 0.000000 16 H 4.291807 2.155779 2.479377 1.097940 1.847938 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 -1.198623 -0.997948 -0.372455 2 1 0 -1.518787 -1.855483 0.234992 3 1 0 -0.826065 -1.247218 -1.378106 4 6 0 -1.618592 0.291670 -0.128360 5 1 0 -2.227033 0.524393 0.755018 6 1 0 -1.770963 0.984301 -0.974510 7 6 0 0.717407 -1.275119 0.572354 8 1 0 0.272046 -0.926612 1.517305 9 1 0 0.865615 -2.360139 0.502216 10 6 0 1.386152 -0.395575 -0.255315 11 1 0 2.111606 -0.787089 -0.986206 12 6 0 1.034405 0.957549 -0.324998 13 1 0 1.466461 1.560554 -1.139972 14 6 0 0.029365 1.493405 0.462088 15 1 0 -0.105900 1.170033 1.506179 16 1 0 -0.367670 2.493365 0.243190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3396828 3.8622564 2.4628493 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 142.1475778172 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998940 -0.002264 -0.002541 -0.045913 Ang= -5.28 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) = 0.113793209824 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000135696 0.000111359 0.001815198 2 1 0.002015261 0.001625588 -0.000053108 3 1 0.000708467 -0.001950730 0.000027573 4 6 0.000122538 -0.001009457 0.007853665 5 1 0.000816088 -0.000260692 -0.002624108 6 1 -0.000833269 -0.000832610 -0.002525466 7 6 -0.002203406 0.006378169 -0.001081385 8 1 0.000186050 -0.001170971 0.000402005 9 1 -0.001693610 0.000653796 -0.000279981 10 6 0.001840069 -0.004586201 -0.002940441 11 1 -0.000353934 0.000372516 0.000949616 12 6 0.004894354 0.003526927 0.000020715 13 1 0.000252050 0.000071937 0.000807180 14 6 -0.005703297 -0.002069766 -0.004781173 15 1 0.000356707 -0.001886900 0.002787180 16 1 -0.000539764 0.001027034 -0.000377470 ------------------------------------------------------------------- Cartesian Forces: Max 0.007853665 RMS 0.002449696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005204437 RMS 0.000909866 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 --- -0.02713 -0.00007 0.00643 0.00741 0.00962 Eigenvalues --- 0.01330 0.01485 0.01598 0.01689 0.01943 Eigenvalues --- 0.02247 0.02369 0.02465 0.02795 0.02913 Eigenvalues --- 0.03427 0.03638 0.04009 0.04173 0.04390 Eigenvalues --- 0.04946 0.05394 0.05723 0.06232 0.07546 Eigenvalues --- 0.08591 0.10211 0.10623 0.28769 0.31232 Eigenvalues --- 0.31555 0.34279 0.35255 0.36397 0.36669 Eigenvalues --- 0.37284 0.37941 0.38254 0.45972 0.52267 Eigenvalues --- 0.60182 0.688001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D5 D3 1 0.44528 0.31933 0.29571 -0.20458 0.19675 D52 D6 D50 D1 D51 1 0.19406 -0.18808 0.16792 -0.16503 0.13814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00060 -0.01536 0.00244 -0.02713 2 R2 0.00044 -0.02058 -0.00218 -0.00007 3 R3 0.02825 -0.09994 -0.00017 0.00643 4 R4 -0.05452 0.44528 0.00025 0.00741 5 R5 0.18126 0.03194 -0.00017 0.00962 6 R6 0.26998 0.03753 0.00052 0.01330 7 R7 0.00106 0.00259 -0.00042 0.01485 8 R8 -0.01673 -0.01591 -0.00085 0.01598 9 R9 -0.02217 0.31933 -0.00016 0.01689 10 R10 0.15316 0.29571 -0.00133 0.01943 11 R11 0.40315 0.12715 0.00062 0.02247 12 R12 0.00154 -0.01846 0.00084 0.02369 13 R13 -0.00103 -0.01196 -0.00027 0.02465 14 R14 0.03400 -0.09158 0.00040 0.02795 15 R15 -0.00351 0.00342 0.00178 0.02913 16 R16 -0.01974 0.05968 -0.00061 0.03427 17 R17 -0.00340 -0.00064 -0.00008 0.03638 18 R18 0.02544 -0.05591 0.00044 0.04009 19 R19 0.00017 -0.00487 -0.00030 0.04173 20 R20 -0.00067 -0.00195 -0.00026 0.04390 21 A1 -0.00720 -0.01177 0.00029 0.04946 22 A2 -0.00430 0.05886 0.00137 0.05394 23 A3 0.04973 -0.10239 -0.00093 0.05723 24 A4 -0.02362 0.02753 0.00199 0.06232 25 A5 0.07566 -0.09261 0.00006 0.07546 26 A6 -0.02345 -0.01812 0.00508 0.08591 27 A7 -0.05960 0.08984 0.00084 0.10211 28 A8 -0.04567 0.09183 -0.00080 0.10623 29 A9 -0.01803 0.03670 -0.00093 0.28769 30 A10 -0.02399 0.00983 0.00021 0.31232 31 A11 -0.00196 -0.00878 0.00036 0.31555 32 A12 -0.01531 -0.04795 0.00215 0.34279 33 A13 0.07415 0.06514 0.00027 0.35255 34 A14 0.05166 -0.06638 0.00206 0.36397 35 A15 -0.03353 -0.06900 -0.00057 0.36669 36 A16 -0.08311 0.05872 -0.00082 0.37284 37 A17 0.04783 -0.09680 -0.00040 0.37941 38 A18 -0.04633 -0.05815 -0.00008 0.38254 39 A19 0.08584 -0.05314 -0.00145 0.45972 40 A20 -0.00040 -0.00161 -0.00495 0.52267 41 A21 -0.02332 0.03535 -0.00389 0.60182 42 A22 -0.00602 0.03383 -0.00291 0.68800 43 A23 -0.05641 0.08153 0.000001000.00000 44 A24 -0.05827 0.08053 0.000001000.00000 45 A25 0.07206 -0.01434 0.000001000.00000 46 A26 -0.03709 -0.00766 0.000001000.00000 47 A27 -0.01238 -0.00282 0.000001000.00000 48 A28 -0.00539 0.03897 0.000001000.00000 49 A29 0.01426 -0.02818 0.000001000.00000 50 A30 -0.01624 -0.02441 0.000001000.00000 51 A31 0.09212 0.03504 0.000001000.00000 52 A32 -0.10829 0.01233 0.000001000.00000 53 A33 0.01830 -0.01319 0.000001000.00000 54 A34 -0.00460 0.00858 0.000001000.00000 55 A35 -0.01691 0.00747 0.000001000.00000 56 A36 0.10104 -0.00125 0.000001000.00000 57 A37 0.04865 -0.08348 0.000001000.00000 58 A38 -0.03774 0.05619 0.000001000.00000 59 A39 -0.03948 -0.00012 0.000001000.00000 60 A40 -0.00742 0.02613 0.000001000.00000 61 A41 -0.00269 -0.01599 0.000001000.00000 62 A42 -0.01286 0.07142 0.000001000.00000 63 D1 0.10619 -0.16503 0.000001000.00000 64 D2 -0.00537 0.06599 0.000001000.00000 65 D3 -0.06008 0.19675 0.000001000.00000 66 D4 0.04212 -0.03081 0.000001000.00000 67 D5 0.05830 -0.20458 0.000001000.00000 68 D6 0.19448 -0.18808 0.000001000.00000 69 D7 0.14281 -0.10477 0.000001000.00000 70 D8 -0.05324 0.02600 0.000001000.00000 71 D9 0.08294 0.04249 0.000001000.00000 72 D10 0.03127 0.12580 0.000001000.00000 73 D11 0.01361 -0.08706 0.000001000.00000 74 D12 0.14979 -0.07056 0.000001000.00000 75 D13 0.09812 0.01275 0.000001000.00000 76 D14 -0.05795 -0.02241 0.000001000.00000 77 D15 -0.05070 -0.05167 0.000001000.00000 78 D16 -0.04062 -0.04836 0.000001000.00000 79 D17 -0.04812 -0.01215 0.000001000.00000 80 D18 -0.04088 -0.04141 0.000001000.00000 81 D19 -0.03079 -0.03810 0.000001000.00000 82 D20 -0.04831 0.00306 0.000001000.00000 83 D21 -0.04107 -0.02620 0.000001000.00000 84 D22 -0.03098 -0.02289 0.000001000.00000 85 D23 -0.00742 -0.11365 0.000001000.00000 86 D24 -0.07564 0.04050 0.000001000.00000 87 D25 -0.11270 0.04039 0.000001000.00000 88 D26 -0.09327 0.00703 0.000001000.00000 89 D27 0.09342 0.04822 0.000001000.00000 90 D28 -0.03799 0.04635 0.000001000.00000 91 D29 0.05048 -0.00167 0.000001000.00000 92 D30 -0.04919 0.01270 0.000001000.00000 93 D31 0.07896 0.00647 0.000001000.00000 94 D32 -0.02519 -0.03532 0.000001000.00000 95 D33 -0.14094 -0.03966 0.000001000.00000 96 D34 -0.12342 -0.02070 0.000001000.00000 97 D35 -0.12723 0.00760 0.000001000.00000 98 D36 -0.12433 0.03145 0.000001000.00000 99 D37 -0.10680 0.05041 0.000001000.00000 100 D38 -0.11062 0.07871 0.000001000.00000 101 D39 -0.13556 -0.02192 0.000001000.00000 102 D40 -0.11804 -0.00296 0.000001000.00000 103 D41 -0.12185 0.02534 0.000001000.00000 104 D42 -0.12265 0.05345 0.000001000.00000 105 D43 -0.03901 -0.04717 0.000001000.00000 106 D44 0.01806 -0.05621 0.000001000.00000 107 D45 -0.05243 -0.07306 0.000001000.00000 108 D46 0.02956 0.09102 0.000001000.00000 109 D47 0.12828 -0.13728 0.000001000.00000 110 D48 -0.03589 -0.00270 0.000001000.00000 111 D49 -0.06040 0.05322 0.000001000.00000 112 D50 -0.08112 0.16792 0.000001000.00000 113 D51 -0.14023 0.13814 0.000001000.00000 114 D52 -0.16474 0.19406 0.000001000.00000 115 D53 0.02364 -0.06957 0.000001000.00000 116 D54 -0.03547 -0.09936 0.000001000.00000 117 D55 -0.05998 -0.04344 0.000001000.00000 118 D56 0.05835 0.00848 0.000001000.00000 119 D57 -0.05482 -0.01141 0.000001000.00000 120 D58 -0.07823 0.00866 0.000001000.00000 121 D59 0.14992 -0.07587 0.000001000.00000 122 D60 0.03675 -0.09576 0.000001000.00000 123 D61 0.01334 -0.07569 0.000001000.00000 124 D62 0.12329 -0.01828 0.000001000.00000 125 D63 0.01012 -0.03818 0.000001000.00000 126 D64 -0.01329 -0.01810 0.000001000.00000 127 D65 0.00493 -0.02139 0.000001000.00000 128 D66 0.11604 -0.12196 0.000001000.00000 129 D67 -0.01437 -0.09959 0.000001000.00000 130 D68 0.09649 0.01104 0.000001000.00000 131 D69 0.20760 -0.08953 0.000001000.00000 132 D70 0.07719 -0.06715 0.000001000.00000 133 D71 0.07602 0.02952 0.000001000.00000 134 D72 0.18713 -0.07105 0.000001000.00000 135 D73 0.05672 -0.04868 0.000001000.00000 136 D74 0.05285 0.00566 0.000001000.00000 137 D75 -0.09033 0.05851 0.000001000.00000 138 D76 0.03350 0.02752 0.000001000.00000 RFO step: Lambda0=2.174871348D-04 Lambda=-2.67988424D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06450101 RMS(Int)= 0.00437965 Iteration 2 RMS(Cart)= 0.00381832 RMS(Int)= 0.00195006 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00195005 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07600 -0.00077 0.00000 0.00647 0.00715 2.08315 R2 2.08065 -0.00046 0.00000 0.00099 0.00282 2.08346 R3 2.60417 -0.00177 0.00000 0.01707 0.01707 2.62124 R4 4.07088 0.00106 0.00000 -0.06234 -0.06481 4.00607 R5 4.51728 0.00080 0.00000 -0.07296 -0.07209 4.44519 R6 4.95665 0.00140 0.00000 0.06534 0.06764 5.02430 R7 2.07415 0.00087 0.00000 0.00413 0.00455 2.07871 R8 2.08635 -0.00118 0.00000 -0.00454 -0.00270 2.08365 R9 4.01252 0.00196 0.00000 0.00125 -0.00369 4.00883 R10 4.42386 -0.00026 0.00000 -0.00201 0.00154 4.42540 R11 5.44185 -0.00028 0.00000 -0.17858 -0.18112 5.26072 R12 2.08105 -0.00026 0.00000 0.00348 0.00332 2.08437 R13 2.07367 -0.00037 0.00000 0.00294 0.00294 2.07661 R14 2.60882 -0.00466 0.00000 -0.00289 -0.00400 2.60482 R15 2.08193 0.00026 0.00000 -0.00057 -0.00057 2.08136 R16 2.64530 0.00015 0.00000 -0.01014 -0.01005 2.63525 R17 2.08253 0.00000 0.00000 -0.00125 -0.00125 2.08128 R18 2.61627 -0.00520 0.00000 -0.01154 -0.00934 2.60692 R19 2.08127 -0.00028 0.00000 -0.00324 -0.00357 2.07770 R20 2.07481 0.00078 0.00000 0.00071 0.00071 2.07551 A1 2.01189 0.00040 0.00000 -0.00147 -0.00144 2.01046 A2 2.14567 -0.00114 0.00000 -0.03847 -0.03844 2.10723 A3 1.48696 0.00116 0.00000 0.03728 0.03851 1.52547 A4 2.06777 0.00090 0.00000 0.02801 0.02836 2.09613 A5 1.64136 -0.00052 0.00000 -0.02356 -0.02244 1.61892 A6 1.88996 -0.00103 0.00000 0.01568 0.01193 1.90189 A7 1.34382 -0.00036 0.00000 0.01170 0.00979 1.35361 A8 1.39072 0.00000 0.00000 -0.02725 -0.03036 1.36036 A9 2.10588 -0.00064 0.00000 -0.00686 -0.00636 2.09953 A10 2.08679 0.00059 0.00000 0.02399 0.02478 2.11156 A11 1.92024 -0.00095 0.00000 -0.01218 -0.01873 1.90151 A12 1.99030 0.00058 0.00000 0.00326 0.00205 1.99235 A13 1.65733 0.00013 0.00000 -0.04767 -0.04724 1.61009 A14 1.53596 -0.00010 0.00000 0.01931 0.02198 1.55794 A15 1.38416 -0.00025 0.00000 -0.00216 -0.00704 1.37712 A16 1.25230 0.00044 0.00000 0.04686 0.04453 1.29683 A17 1.54671 -0.00054 0.00000 0.00732 0.00703 1.55374 A18 1.79191 -0.00048 0.00000 0.00687 0.00677 1.79868 A19 1.65684 0.00142 0.00000 0.02840 0.02813 1.68496 A20 2.00687 0.00031 0.00000 0.00627 0.00578 2.01265 A21 2.10450 0.00072 0.00000 -0.00110 -0.00157 2.10293 A22 2.12493 -0.00114 0.00000 -0.01897 -0.01873 2.10620 A23 1.28669 0.00107 0.00000 0.04060 0.04035 1.32704 A24 1.20383 -0.00023 0.00000 -0.05965 -0.05988 1.14396 A25 1.72743 -0.00005 0.00000 -0.01428 -0.01140 1.71604 A26 1.65150 0.00029 0.00000 0.06334 0.06021 1.71171 A27 2.08324 0.00065 0.00000 0.01613 0.01590 2.09913 A28 2.12230 -0.00097 0.00000 -0.02437 -0.02443 2.09788 A29 2.06684 0.00034 0.00000 0.00726 0.00734 2.07418 A30 1.83900 -0.00024 0.00000 -0.00518 -0.00761 1.83139 A31 1.78243 -0.00013 0.00000 -0.05944 -0.05905 1.72337 A32 0.94891 0.00024 0.00000 0.07353 0.07458 1.02348 A33 2.05694 0.00069 0.00000 0.01977 0.02101 2.07795 A34 2.12733 -0.00063 0.00000 -0.02420 -0.02782 2.09951 A35 2.08662 -0.00003 0.00000 0.00699 0.00893 2.09555 A36 1.75816 0.00113 0.00000 -0.03087 -0.03276 1.72540 A37 1.57292 -0.00114 0.00000 -0.00248 -0.00353 1.56939 A38 1.75113 -0.00017 0.00000 0.00150 0.00151 1.75264 A39 2.11118 0.00038 0.00000 -0.00275 -0.00226 2.10892 A40 2.09633 -0.00079 0.00000 0.00566 0.00618 2.10251 A41 1.99545 0.00049 0.00000 0.01124 0.01069 2.00614 A42 1.45863 0.00141 0.00000 -0.04005 -0.04369 1.41494 D1 2.06834 -0.00038 0.00000 -0.02215 -0.02364 2.04470 D2 -1.43835 0.00030 0.00000 -0.05184 -0.04973 -1.48809 D3 -1.96175 0.00003 0.00000 -0.06331 -0.06184 -2.02359 D4 1.52771 -0.00018 0.00000 -0.02059 -0.02120 1.50651 D5 0.10025 0.00042 0.00000 -0.03971 -0.03861 0.06164 D6 -2.54769 -0.00095 0.00000 -0.08765 -0.08948 -2.63717 D7 1.99987 -0.00050 0.00000 -0.11497 -0.11612 1.88375 D8 2.86574 0.00101 0.00000 -0.07666 -0.07271 2.79302 D9 0.21780 -0.00036 0.00000 -0.12460 -0.12359 0.09421 D10 -1.51782 0.00009 0.00000 -0.15192 -0.15023 -1.66805 D11 -1.57979 0.00013 0.00000 -0.08187 -0.07857 -1.65836 D12 2.05547 -0.00124 0.00000 -0.12981 -0.12945 1.92601 D13 0.31984 -0.00079 0.00000 -0.15713 -0.15609 0.16375 D14 -1.21468 0.00112 0.00000 0.11532 0.11523 -1.09945 D15 0.79799 0.00127 0.00000 0.12405 0.12347 0.92146 D16 2.96406 0.00041 0.00000 0.11514 0.11507 3.07912 D17 3.06033 0.00064 0.00000 0.11395 0.11433 -3.10852 D18 -1.21019 0.00079 0.00000 0.12268 0.12258 -1.08761 D19 0.95588 -0.00007 0.00000 0.11377 0.11417 1.07005 D20 0.93478 0.00018 0.00000 0.08904 0.08975 1.02452 D21 2.94744 0.00034 0.00000 0.09777 0.09799 3.04544 D22 -1.16968 -0.00052 0.00000 0.08886 0.08959 -1.08009 D23 -1.11895 0.00098 0.00000 0.10984 0.10991 -1.00903 D24 0.81249 -0.00007 0.00000 0.08336 0.08170 0.89419 D25 2.87380 0.00066 0.00000 0.10723 0.10689 2.98070 D26 -1.31937 0.00107 0.00000 0.12653 0.12654 -1.19284 D27 1.72929 -0.00117 0.00000 -0.11012 -0.11229 1.61700 D28 -1.88051 0.00017 0.00000 -0.05891 -0.05840 -1.93890 D29 -0.30930 0.00017 0.00000 -0.05868 -0.05528 -0.36458 D30 -1.43586 -0.00028 0.00000 0.00128 0.00209 -1.43377 D31 2.16838 -0.00124 0.00000 -0.04040 -0.04309 2.12528 D32 0.51835 -0.00133 0.00000 0.00321 -0.00116 0.51719 D33 0.62631 0.00087 0.00000 0.18109 0.18061 0.80691 D34 -1.49607 0.00060 0.00000 0.18814 0.18710 -1.30897 D35 2.78378 0.00035 0.00000 0.17704 0.17677 2.96055 D36 2.81138 -0.00014 0.00000 0.14477 0.14540 2.95678 D37 0.68900 -0.00040 0.00000 0.15183 0.15190 0.84090 D38 -1.31434 -0.00065 0.00000 0.14073 0.14157 -1.17277 D39 -1.48288 0.00043 0.00000 0.14956 0.14865 -1.33422 D40 2.67793 0.00017 0.00000 0.15661 0.15514 2.83308 D41 0.67459 -0.00008 0.00000 0.14552 0.14482 0.81941 D42 0.62901 -0.00005 0.00000 0.14127 0.14060 0.76961 D43 0.86173 -0.00054 0.00000 0.07728 0.07651 0.93823 D44 3.02046 0.00007 0.00000 0.06913 0.07043 3.09088 D45 -1.20635 0.00009 0.00000 0.10927 0.10831 -1.09803 D46 -1.34013 0.00017 0.00000 -0.02778 -0.03070 -1.37083 D47 2.12009 0.00077 0.00000 0.02112 0.01747 2.13756 D48 -1.92147 0.00063 0.00000 0.02158 0.02153 -1.89994 D49 1.06017 0.00083 0.00000 0.01516 0.01375 1.07392 D50 -1.96885 -0.00012 0.00000 -0.06159 -0.06016 -2.02901 D51 2.76802 0.00034 0.00000 -0.00369 -0.00319 2.76483 D52 -0.53352 0.00055 0.00000 -0.01010 -0.01096 -0.54449 D53 1.51319 0.00022 0.00000 -0.01427 -0.01413 1.49906 D54 -0.03312 0.00068 0.00000 0.04363 0.04284 0.00972 D55 2.94852 0.00088 0.00000 0.03721 0.03507 2.98358 D56 0.22663 -0.00018 0.00000 -0.09482 -0.09815 0.12847 D57 -1.74656 -0.00022 0.00000 -0.02750 -0.03007 -1.77662 D58 1.22631 0.00002 0.00000 -0.00920 -0.01402 1.21228 D59 -0.96208 -0.00024 0.00000 -0.06797 -0.06736 -1.02945 D60 -2.93527 -0.00028 0.00000 -0.00066 0.00072 -2.93455 D61 0.03759 -0.00004 0.00000 0.01764 0.01677 0.05436 D62 2.02101 -0.00001 0.00000 -0.07351 -0.07421 1.94679 D63 0.04782 -0.00005 0.00000 -0.00620 -0.00613 0.04169 D64 3.02069 0.00019 0.00000 0.01211 0.00992 3.03060 D65 0.48883 -0.00039 0.00000 -0.01839 -0.02109 0.46774 D66 2.17615 -0.00094 0.00000 -0.04140 -0.04612 2.13003 D67 -1.40873 -0.00063 0.00000 -0.00158 -0.00323 -1.41196 D68 -1.01999 -0.00069 0.00000 -0.07855 -0.07649 -1.09649 D69 0.66733 -0.00125 0.00000 -0.10156 -0.10153 0.56580 D70 -2.91755 -0.00094 0.00000 -0.06174 -0.05864 -2.97619 D71 1.95008 -0.00039 0.00000 -0.05882 -0.05920 1.89088 D72 -2.64578 -0.00094 0.00000 -0.08183 -0.08424 -2.73002 D73 0.05252 -0.00063 0.00000 -0.04201 -0.04135 0.01117 D74 -0.30348 0.00006 0.00000 -0.06120 -0.05844 -0.36193 D75 -2.09455 -0.00062 0.00000 -0.02306 -0.01763 -2.11218 D76 1.46643 -0.00061 0.00000 -0.05965 -0.05743 1.40899 Item Value Threshold Converged? Maximum Force 0.005204 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.287007 0.001800 NO RMS Displacement 0.064807 0.001200 NO Predicted change in Energy=-2.176778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764853 -0.976985 0.657104 2 1 0 -1.039504 -1.792187 0.500568 3 1 0 -2.705682 -1.274039 1.149196 4 6 0 -1.348009 0.345490 0.693831 5 1 0 -0.294033 0.600409 0.508999 6 1 0 -1.897270 1.097583 1.284119 7 6 0 -2.520447 -1.407959 -1.276134 8 1 0 -1.540865 -1.130238 -1.700281 9 1 0 -2.723077 -2.486966 -1.228631 10 6 0 -3.554008 -0.496393 -1.247579 11 1 0 -4.596805 -0.841699 -1.167354 12 6 0 -3.284594 0.865724 -1.118258 13 1 0 -4.114001 1.556690 -0.899953 14 6 0 -1.981458 1.316992 -1.082455 15 1 0 -1.190598 0.800489 -1.645129 16 1 0 -1.760893 2.362099 -0.826725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102356 0.000000 3 H 1.102522 1.861543 0.000000 4 C 1.387100 2.168452 2.161829 0.000000 5 H 2.161809 2.506055 3.120810 1.100005 0.000000 6 H 2.171293 3.114560 2.509248 1.102620 1.848881 7 C 2.119922 2.344673 2.436077 2.886165 3.489578 8 H 2.372956 2.352292 3.081719 2.818995 3.070936 9 H 2.598890 2.511426 2.669373 3.689102 4.295520 10 C 2.657040 3.325331 2.658744 3.056839 3.862120 11 H 3.371484 4.042250 3.021534 3.927862 4.837735 12 C 2.976088 3.837384 3.170973 2.702715 3.414940 13 H 3.789779 4.756991 3.767678 3.414361 4.182317 14 C 2.887094 3.613894 3.495455 2.121383 2.427678 15 H 2.964702 3.368800 3.795707 2.387998 2.341821 16 H 3.653935 4.420430 4.244807 2.559155 2.653185 6 7 8 9 10 6 H 0.000000 7 C 3.636067 0.000000 8 H 3.741237 1.103000 0.000000 9 H 4.454757 1.098896 1.860320 0.000000 10 C 3.419800 1.378411 2.158574 2.157125 0.000000 11 H 4.130136 2.154936 3.115451 2.494297 1.101408 12 C 2.783854 2.403846 2.713522 3.401178 1.394513 13 H 3.145607 3.386749 3.805408 4.288805 2.156289 14 C 2.378214 2.784489 2.562179 3.878332 2.405939 15 H 3.027894 2.604207 1.963016 3.650934 2.725005 16 H 2.464399 3.871979 3.606650 4.959915 3.400493 11 12 13 14 15 11 H 0.000000 12 C 2.153973 0.000000 13 H 2.461071 1.101366 0.000000 14 C 3.392226 1.379525 2.153718 0.000000 15 H 3.811469 2.160247 3.110211 1.099471 0.000000 16 H 4.292173 2.155411 2.488205 1.098315 1.853010 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 -1.300123 -0.887785 -0.319400 2 1 0 -1.737493 -1.612005 0.387284 3 1 0 -0.999490 -1.306192 -1.294136 4 6 0 -1.559304 0.469194 -0.194992 5 1 0 -2.159198 0.844608 0.647150 6 1 0 -1.556085 1.130891 -1.076990 7 6 0 0.581730 -1.313331 0.559014 8 1 0 0.204789 -0.912891 1.515138 9 1 0 0.641484 -2.408978 0.499358 10 6 0 1.331271 -0.521213 -0.284047 11 1 0 1.993249 -0.980622 -1.034932 12 6 0 1.112175 0.855127 -0.332553 13 1 0 1.573417 1.441994 -1.142400 14 6 0 0.189468 1.442913 0.507809 15 1 0 0.007270 1.040163 1.514502 16 1 0 -0.099247 2.493607 0.370038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4029482 3.8903925 2.5080792 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 142.5751615223 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998676 0.001183 -0.001515 0.051408 Ang= 5.90 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) = 0.112928139860 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.003399697 0.003650512 0.001541831 2 1 -0.000009499 0.001947898 0.001391836 3 1 0.002372657 0.000824114 -0.000358070 4 6 -0.002124992 -0.004938456 0.001497668 5 1 -0.000009802 -0.001088739 -0.000661960 6 1 -0.000472956 -0.002846720 -0.000793568 7 6 0.001135361 -0.003094707 -0.001057334 8 1 -0.000616836 -0.003511157 -0.000243513 9 1 0.000143989 0.000690256 0.000372481 10 6 -0.005496880 -0.003116772 -0.001422925 11 1 0.000151301 -0.000263094 0.000433166 12 6 -0.001516897 0.006230000 -0.002434450 13 1 -0.000018493 -0.000219035 -0.000092496 14 6 0.001435354 0.004168446 0.002192720 15 1 0.001805029 0.001076724 0.000105187 16 1 -0.000177032 0.000490731 -0.000470573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006230000 RMS 0.002165275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898160 RMS 0.001211112 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 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 --- -0.02687 -0.00057 0.00721 0.00752 0.00985 Eigenvalues --- 0.01339 0.01485 0.01602 0.01701 0.01931 Eigenvalues --- 0.02241 0.02367 0.02446 0.02786 0.03014 Eigenvalues --- 0.03433 0.03692 0.03995 0.04171 0.04404 Eigenvalues --- 0.04929 0.05434 0.05705 0.06233 0.07461 Eigenvalues --- 0.08581 0.10194 0.10605 0.28329 0.31316 Eigenvalues --- 0.31597 0.33860 0.35222 0.36203 0.36606 Eigenvalues --- 0.37262 0.37920 0.38050 0.45871 0.52424 Eigenvalues --- 0.59365 0.687101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D5 D3 1 0.44612 0.31622 0.29837 -0.20487 0.19785 D52 D6 D50 D1 D51 1 0.19497 -0.19215 0.16769 -0.16183 0.13813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00112 -0.01612 0.00142 -0.02687 2 R2 -0.00116 -0.01971 -0.00205 -0.00057 3 R3 0.03348 -0.09713 -0.00092 0.00721 4 R4 -0.06204 0.44612 -0.00084 0.00752 5 R5 0.20063 0.02631 0.00130 0.00985 6 R6 0.33124 0.03887 -0.00068 0.01339 7 R7 0.00170 0.00242 0.00042 0.01485 8 R8 -0.01590 -0.01826 0.00023 0.01602 9 R9 -0.01200 0.31622 0.00071 0.01701 10 R10 0.18162 0.29837 -0.00184 0.01931 11 R11 0.42831 0.11797 -0.00004 0.02241 12 R12 0.00233 -0.01884 0.00123 0.02367 13 R13 -0.00024 -0.01169 0.00050 0.02446 14 R14 0.03732 -0.09423 0.00006 0.02786 15 R15 -0.00363 0.00338 0.00275 0.03014 16 R16 -0.02489 0.05601 0.00059 0.03433 17 R17 -0.00364 -0.00075 0.00288 0.03692 18 R18 0.02408 -0.05912 0.00046 0.03995 19 R19 0.00079 -0.00382 0.00133 0.04171 20 R20 -0.00037 -0.00198 0.00189 0.04404 21 A1 -0.01215 -0.00751 0.00284 0.04929 22 A2 -0.01320 0.06135 -0.00085 0.05434 23 A3 0.06304 -0.10577 0.00059 0.05705 24 A4 -0.02078 0.02759 0.00275 0.06233 25 A5 0.08111 -0.08952 -0.00069 0.07461 26 A6 -0.02343 -0.01813 -0.00195 0.08581 27 A7 -0.06620 0.09352 -0.00120 0.10194 28 A8 -0.05310 0.08924 -0.00136 0.10605 29 A9 -0.01835 0.03813 0.00025 0.28329 30 A10 -0.02150 0.01494 -0.00111 0.31316 31 A11 -0.00202 -0.00795 -0.00076 0.31597 32 A12 -0.01402 -0.05298 0.00128 0.33860 33 A13 0.07349 0.06528 -0.00358 0.35222 34 A14 0.05923 -0.06772 -0.00033 0.36203 35 A15 -0.03653 -0.07274 -0.00324 0.36606 36 A16 -0.07693 0.06225 0.00034 0.37262 37 A17 0.05343 -0.09590 0.00118 0.37920 38 A18 -0.05570 -0.05854 -0.00075 0.38050 39 A19 0.10880 -0.05398 -0.00758 0.45871 40 A20 0.00041 0.00291 0.00399 0.52424 41 A21 -0.03217 0.03710 0.00191 0.59365 42 A22 -0.00963 0.03712 0.00587 0.68710 43 A23 -0.05653 0.08319 0.000001000.00000 44 A24 -0.07621 0.07864 0.000001000.00000 45 A25 0.06913 -0.01600 0.000001000.00000 46 A26 -0.02852 -0.00371 0.000001000.00000 47 A27 -0.00659 -0.00157 0.000001000.00000 48 A28 -0.01603 0.03367 0.000001000.00000 49 A29 0.01772 -0.02357 0.000001000.00000 50 A30 -0.01573 -0.02364 0.000001000.00000 51 A31 0.08527 0.03079 0.000001000.00000 52 A32 -0.10711 0.01607 0.000001000.00000 53 A33 0.02389 -0.01192 0.000001000.00000 54 A34 -0.01174 0.00509 0.000001000.00000 55 A35 -0.01545 0.00975 0.000001000.00000 56 A36 0.11279 -0.00049 0.000001000.00000 57 A37 0.05400 -0.08542 0.000001000.00000 58 A38 -0.04874 0.05555 0.000001000.00000 59 A39 -0.04076 -0.00169 0.000001000.00000 60 A40 -0.00748 0.02566 0.000001000.00000 61 A41 0.00088 -0.01410 0.000001000.00000 62 A42 -0.01977 0.06865 0.000001000.00000 63 D1 0.11734 -0.16183 0.000001000.00000 64 D2 -0.01136 0.06250 0.000001000.00000 65 D3 -0.07601 0.19785 0.000001000.00000 66 D4 0.05001 -0.03317 0.000001000.00000 67 D5 0.04546 -0.20487 0.000001000.00000 68 D6 0.19067 -0.19215 0.000001000.00000 69 D7 0.12765 -0.10866 0.000001000.00000 70 D8 -0.08749 0.02317 0.000001000.00000 71 D9 0.05771 0.03589 0.000001000.00000 72 D10 -0.00531 0.11938 0.000001000.00000 73 D11 -0.01182 -0.08840 0.000001000.00000 74 D12 0.13338 -0.07568 0.000001000.00000 75 D13 0.07037 0.00781 0.000001000.00000 76 D14 -0.04652 -0.01720 0.000001000.00000 77 D15 -0.03796 -0.04356 0.000001000.00000 78 D16 -0.02589 -0.04019 0.000001000.00000 79 D17 -0.03413 -0.00876 0.000001000.00000 80 D18 -0.02557 -0.03512 0.000001000.00000 81 D19 -0.01351 -0.03175 0.000001000.00000 82 D20 -0.04065 0.00575 0.000001000.00000 83 D21 -0.03209 -0.02061 0.000001000.00000 84 D22 -0.02002 -0.01723 0.000001000.00000 85 D23 0.00711 -0.10557 0.000001000.00000 86 D24 -0.07370 0.05221 0.000001000.00000 87 D25 -0.10454 0.05047 0.000001000.00000 88 D26 -0.07589 0.02091 0.000001000.00000 89 D27 0.07716 0.04399 0.000001000.00000 90 D28 -0.06042 0.04658 0.000001000.00000 91 D29 0.03694 -0.00057 0.000001000.00000 92 D30 -0.05530 0.01522 0.000001000.00000 93 D31 0.08248 0.00670 0.000001000.00000 94 D32 -0.02456 -0.03429 0.000001000.00000 95 D33 -0.10343 -0.02191 0.000001000.00000 96 D34 -0.08228 -0.00466 0.000001000.00000 97 D35 -0.08995 0.02230 0.000001000.00000 98 D36 -0.09198 0.04601 0.000001000.00000 99 D37 -0.07082 0.06326 0.000001000.00000 100 D38 -0.07850 0.09022 0.000001000.00000 101 D39 -0.10354 -0.00931 0.000001000.00000 102 D40 -0.08238 0.00794 0.000001000.00000 103 D41 -0.09006 0.03489 0.000001000.00000 104 D42 -0.09684 0.06671 0.000001000.00000 105 D43 -0.02509 -0.04107 0.000001000.00000 106 D44 0.03128 -0.04969 0.000001000.00000 107 D45 -0.02078 -0.05987 0.000001000.00000 108 D46 0.03412 0.09661 0.000001000.00000 109 D47 0.15432 -0.13181 0.000001000.00000 110 D48 -0.02439 -0.00081 0.000001000.00000 111 D49 -0.05664 0.05603 0.000001000.00000 112 D50 -0.10383 0.16769 0.000001000.00000 113 D51 -0.14699 0.13813 0.000001000.00000 114 D52 -0.17924 0.19497 0.000001000.00000 115 D53 0.02109 -0.06587 0.000001000.00000 116 D54 -0.02207 -0.09543 0.000001000.00000 117 D55 -0.05432 -0.03859 0.000001000.00000 118 D56 0.04800 0.00650 0.000001000.00000 119 D57 -0.05827 -0.00988 0.000001000.00000 120 D58 -0.08413 0.01278 0.000001000.00000 121 D59 0.15125 -0.07933 0.000001000.00000 122 D60 0.04497 -0.09571 0.000001000.00000 123 D61 0.01911 -0.07305 0.000001000.00000 124 D62 0.11719 -0.02130 0.000001000.00000 125 D63 0.01091 -0.03768 0.000001000.00000 126 D64 -0.01495 -0.01503 0.000001000.00000 127 D65 0.00099 -0.02001 0.000001000.00000 128 D66 0.12551 -0.12177 0.000001000.00000 129 D67 -0.01255 -0.09603 0.000001000.00000 130 D68 0.07740 0.00465 0.000001000.00000 131 D69 0.20193 -0.09711 0.000001000.00000 132 D70 0.06386 -0.07138 0.000001000.00000 133 D71 0.05473 0.02563 0.000001000.00000 134 D72 0.17925 -0.07613 0.000001000.00000 135 D73 0.04119 -0.05039 0.000001000.00000 136 D74 0.03914 0.00871 0.000001000.00000 137 D75 -0.12116 0.06126 0.000001000.00000 138 D76 0.01089 0.02837 0.000001000.00000 RFO step: Lambda0=7.444479669D-05 Lambda=-3.30713832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.07381663 RMS(Int)= 0.00516061 Iteration 2 RMS(Cart)= 0.00439108 RMS(Int)= 0.00244867 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00244865 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00244865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 -0.00116 0.00000 -0.00418 -0.00354 2.07961 R2 2.08346 -0.00154 0.00000 -0.00710 -0.00564 2.07783 R3 2.62124 -0.00454 0.00000 -0.02149 -0.02053 2.60070 R4 4.00607 0.00192 0.00000 -0.03218 -0.03755 3.96852 R5 4.44519 0.00008 0.00000 -0.10753 -0.10373 4.34146 R6 5.02430 0.00106 0.00000 0.11035 0.10881 5.13311 R7 2.07871 0.00042 0.00000 -0.00294 -0.00213 2.07658 R8 2.08365 -0.00121 0.00000 -0.00028 0.00307 2.08672 R9 4.00883 0.00185 0.00000 -0.01852 -0.01950 3.98934 R10 4.42540 -0.00035 0.00000 -0.02647 -0.02555 4.39985 R11 5.26072 -0.00017 0.00000 -0.12052 -0.11994 5.14078 R12 2.08437 -0.00077 0.00000 -0.00537 -0.00541 2.07896 R13 2.07661 -0.00069 0.00000 -0.00094 -0.00094 2.07567 R14 2.60482 0.00415 0.00000 0.01095 0.01314 2.61796 R15 2.08136 -0.00003 0.00000 0.00035 0.00035 2.08171 R16 2.63525 0.00690 0.00000 0.01571 0.01469 2.64994 R17 2.08128 -0.00014 0.00000 0.00284 0.00284 2.08412 R18 2.60692 0.00366 0.00000 0.01119 0.00866 2.61558 R19 2.07770 0.00121 0.00000 0.00619 0.00509 2.08278 R20 2.07551 0.00032 0.00000 0.00002 0.00002 2.07554 A1 2.01046 0.00022 0.00000 -0.00191 -0.00307 2.00738 A2 2.10723 0.00045 0.00000 0.00714 0.00613 2.11337 A3 1.52547 -0.00031 0.00000 0.03236 0.03442 1.55989 A4 2.09613 -0.00104 0.00000 -0.02198 -0.01939 2.07674 A5 1.61892 -0.00038 0.00000 -0.03535 -0.03364 1.58528 A6 1.90189 0.00163 0.00000 0.04486 0.03713 1.93902 A7 1.35361 0.00088 0.00000 0.03586 0.03099 1.38460 A8 1.36036 0.00112 0.00000 -0.03310 -0.03654 1.32382 A9 2.09953 -0.00005 0.00000 0.01107 0.01310 2.11263 A10 2.11156 -0.00098 0.00000 -0.03500 -0.03642 2.07515 A11 1.90151 0.00227 0.00000 0.03400 0.03014 1.93164 A12 1.99235 0.00064 0.00000 0.02072 0.02105 2.01340 A13 1.61009 -0.00072 0.00000 -0.03182 -0.03276 1.57733 A14 1.55794 -0.00069 0.00000 0.00610 0.00980 1.56775 A15 1.37712 0.00091 0.00000 0.00273 0.00216 1.37927 A16 1.29683 0.00125 0.00000 0.03891 0.03489 1.33172 A17 1.55374 0.00011 0.00000 0.00341 0.00245 1.55619 A18 1.79868 0.00025 0.00000 -0.01858 -0.01871 1.77997 A19 1.68496 -0.00061 0.00000 0.02558 0.02335 1.70831 A20 2.01265 -0.00085 0.00000 -0.01426 -0.01476 1.99789 A21 2.10293 0.00073 0.00000 0.00982 0.01143 2.11436 A22 2.10620 0.00023 0.00000 0.00036 0.00040 2.10660 A23 1.32704 0.00035 0.00000 0.06287 0.06124 1.38828 A24 1.14396 -0.00043 0.00000 -0.07422 -0.07366 1.07029 A25 1.71604 0.00066 0.00000 0.01177 0.01364 1.72968 A26 1.71171 -0.00126 0.00000 0.06743 0.06136 1.77308 A27 2.09913 -0.00028 0.00000 -0.01249 -0.01113 2.08801 A28 2.09788 0.00013 0.00000 0.02054 0.01763 2.11550 A29 2.07418 -0.00002 0.00000 -0.00746 -0.00638 2.06780 A30 1.83139 -0.00195 0.00000 -0.07205 -0.07787 1.75353 A31 1.72337 0.00070 0.00000 -0.00162 -0.00012 1.72326 A32 1.02348 0.00002 0.00000 0.03831 0.04062 1.06410 A33 2.07795 -0.00035 0.00000 -0.03723 -0.03627 2.04167 A34 2.09951 0.00013 0.00000 0.05263 0.04989 2.14940 A35 2.09555 0.00001 0.00000 -0.02346 -0.02354 2.07201 A36 1.72540 -0.00081 0.00000 -0.01066 -0.01300 1.71241 A37 1.56939 -0.00031 0.00000 -0.00290 -0.00222 1.56717 A38 1.75264 0.00097 0.00000 0.01655 0.01704 1.76968 A39 2.10892 0.00048 0.00000 0.00407 0.00353 2.11245 A40 2.10251 -0.00005 0.00000 0.00484 0.00622 2.10874 A41 2.00614 -0.00036 0.00000 -0.01003 -0.01041 1.99573 A42 1.41494 0.00024 0.00000 -0.02722 -0.02859 1.38635 D1 2.04470 -0.00106 0.00000 -0.05701 -0.05992 1.98478 D2 -1.48809 -0.00230 0.00000 -0.10720 -0.10622 -1.59430 D3 -2.02359 -0.00011 0.00000 -0.05562 -0.05365 -2.07724 D4 1.50651 0.00076 0.00000 -0.01276 -0.01446 1.49206 D5 0.06164 0.00028 0.00000 -0.07612 -0.07829 -0.01664 D6 -2.63717 0.00113 0.00000 -0.07281 -0.07752 -2.71468 D7 1.88375 0.00091 0.00000 -0.08722 -0.09207 1.79168 D8 2.79302 -0.00072 0.00000 -0.12389 -0.12247 2.67056 D9 0.09421 0.00013 0.00000 -0.12059 -0.12170 -0.02748 D10 -1.66805 -0.00009 0.00000 -0.13500 -0.13625 -1.80430 D11 -1.65836 -0.00060 0.00000 -0.14875 -0.14985 -1.80821 D12 1.92601 0.00025 0.00000 -0.14544 -0.14908 1.77694 D13 0.16375 0.00003 0.00000 -0.15985 -0.16363 0.00012 D14 -1.09945 0.00091 0.00000 0.16452 0.16363 -0.93582 D15 0.92146 0.00008 0.00000 0.14894 0.14740 1.06886 D16 3.07912 0.00019 0.00000 0.15298 0.15041 -3.05365 D17 -3.10852 0.00068 0.00000 0.16443 0.16542 -2.94311 D18 -1.08761 -0.00014 0.00000 0.14885 0.14919 -0.93842 D19 1.07005 -0.00003 0.00000 0.15289 0.15220 1.22225 D20 1.02452 0.00153 0.00000 0.19145 0.19194 1.21646 D21 3.04544 0.00071 0.00000 0.17587 0.17570 -3.06204 D22 -1.08009 0.00082 0.00000 0.17991 0.17872 -0.90137 D23 -1.00903 0.00047 0.00000 0.14254 0.14358 -0.86546 D24 0.89419 0.00037 0.00000 0.11614 0.11423 1.00842 D25 2.98070 -0.00019 0.00000 0.10385 0.10275 3.08345 D26 -1.19284 -0.00037 0.00000 0.11627 0.11753 -1.07530 D27 1.61700 0.00220 0.00000 -0.00661 -0.01022 1.60679 D28 -1.93890 0.00104 0.00000 -0.02300 -0.02470 -1.96361 D29 -0.36458 -0.00002 0.00000 -0.02973 -0.02851 -0.39309 D30 -1.43377 -0.00141 0.00000 -0.04007 -0.03901 -1.47278 D31 2.12528 -0.00048 0.00000 -0.03573 -0.03742 2.08786 D32 0.51719 0.00062 0.00000 -0.00367 -0.00591 0.51128 D33 0.80691 -0.00038 0.00000 0.07284 0.07145 0.87836 D34 -1.30897 -0.00074 0.00000 0.07022 0.06939 -1.23958 D35 2.96055 -0.00039 0.00000 0.07963 0.07901 3.03955 D36 2.95678 -0.00013 0.00000 0.08028 0.07916 3.03594 D37 0.84090 -0.00049 0.00000 0.07766 0.07710 0.91800 D38 -1.17277 -0.00014 0.00000 0.08707 0.08672 -1.08605 D39 -1.33422 0.00049 0.00000 0.10113 0.10037 -1.23385 D40 2.83308 0.00013 0.00000 0.09851 0.09831 2.93139 D41 0.81941 0.00047 0.00000 0.10792 0.10793 0.92734 D42 0.76961 -0.00008 0.00000 0.07348 0.07291 0.84252 D43 0.93823 0.00097 0.00000 0.17636 0.17256 1.11080 D44 3.09088 0.00018 0.00000 0.10899 0.10872 -3.08358 D45 -1.09803 -0.00025 0.00000 0.07553 0.07534 -1.02269 D46 -1.37083 -0.00079 0.00000 -0.01567 -0.02040 -1.39122 D47 2.13756 -0.00114 0.00000 -0.00382 -0.01187 2.12569 D48 -1.89994 -0.00038 0.00000 -0.01575 -0.01547 -1.91542 D49 1.07392 -0.00160 0.00000 -0.01233 -0.01527 1.05864 D50 -2.02901 0.00046 0.00000 -0.06143 -0.05671 -2.08572 D51 2.76483 -0.00025 0.00000 -0.03637 -0.03431 2.73052 D52 -0.54449 -0.00147 0.00000 -0.03294 -0.03411 -0.57860 D53 1.49906 0.00030 0.00000 -0.04604 -0.04471 1.45435 D54 0.00972 -0.00041 0.00000 -0.02097 -0.02231 -0.01259 D55 2.98358 -0.00162 0.00000 -0.01755 -0.02211 2.96148 D56 0.12847 -0.00072 0.00000 -0.15087 -0.14653 -0.01806 D57 -1.77662 -0.00009 0.00000 -0.08212 -0.08290 -1.85952 D58 1.21228 -0.00170 0.00000 -0.14436 -0.14742 1.06486 D59 -1.02945 0.00052 0.00000 -0.10128 -0.09433 -1.12378 D60 -2.93455 0.00114 0.00000 -0.03252 -0.03069 -2.96524 D61 0.05436 -0.00047 0.00000 -0.09476 -0.09522 -0.04085 D62 1.94679 -0.00071 0.00000 -0.09844 -0.09462 1.85217 D63 0.04169 -0.00008 0.00000 -0.02968 -0.03098 0.01071 D64 3.03060 -0.00169 0.00000 -0.09192 -0.09551 2.93510 D65 0.46774 -0.00035 0.00000 -0.01256 -0.01422 0.45353 D66 2.13003 -0.00111 0.00000 -0.02168 -0.02412 2.10592 D67 -1.41196 -0.00096 0.00000 -0.02721 -0.02835 -1.44032 D68 -1.09649 0.00227 0.00000 0.09160 0.09376 -1.00273 D69 0.56580 0.00151 0.00000 0.08248 0.08386 0.64966 D70 -2.97619 0.00166 0.00000 0.07695 0.07963 -2.89657 D71 1.89088 0.00061 0.00000 0.02761 0.02721 1.91809 D72 -2.73002 -0.00015 0.00000 0.01849 0.01732 -2.71270 D73 0.01117 0.00000 0.00000 0.01297 0.01308 0.02425 D74 -0.36193 0.00006 0.00000 -0.03013 -0.02937 -0.39129 D75 -2.11218 0.00114 0.00000 -0.01634 -0.01317 -2.12535 D76 1.40899 0.00095 0.00000 -0.01413 -0.01257 1.39642 Item Value Threshold Converged? Maximum Force 0.006898 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.308223 0.001800 NO RMS Displacement 0.073103 0.001200 NO Predicted change in Energy=-2.911368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698313 -0.993749 0.606703 2 1 0 -0.916873 -1.742575 0.407520 3 1 0 -2.583093 -1.374777 1.136765 4 6 0 -1.393339 0.345370 0.694850 5 1 0 -0.359021 0.699519 0.583948 6 1 0 -2.060375 1.007532 1.274471 7 6 0 -2.574751 -1.449040 -1.246612 8 1 0 -1.604633 -1.266116 -1.732113 9 1 0 -2.829194 -2.510500 -1.123978 10 6 0 -3.563309 -0.478581 -1.232714 11 1 0 -4.616796 -0.775920 -1.109170 12 6 0 -3.242041 0.885095 -1.172807 13 1 0 -4.073068 1.587475 -0.992870 14 6 0 -1.943030 1.353183 -1.076802 15 1 0 -1.118361 0.854500 -1.611588 16 1 0 -1.739905 2.397594 -0.804285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100483 0.000000 3 H 1.099538 1.855630 0.000000 4 C 1.376234 2.160808 2.137689 0.000000 5 H 2.159023 2.511205 3.091086 1.098879 0.000000 6 H 2.140590 3.101981 2.442866 1.104244 1.861800 7 C 2.100049 2.360269 2.384548 2.895672 3.588414 8 H 2.356484 2.297401 3.033093 2.920905 3.283201 9 H 2.564114 2.567521 2.541926 3.677745 4.395792 10 C 2.669656 3.360308 2.716325 3.017146 3.867253 11 H 3.392523 4.113903 3.088495 3.860370 4.813753 12 C 3.013272 3.848180 3.297781 2.682750 3.381188 13 H 3.854972 4.797070 3.940850 3.401789 4.131460 14 C 2.898649 3.583284 3.570900 2.111066 2.386305 15 H 2.945027 3.295784 3.829956 2.377916 2.328302 16 H 3.673394 4.391680 4.325440 2.564983 2.591812 6 7 8 9 10 6 H 0.000000 7 C 3.557413 0.000000 8 H 3.796936 1.100137 0.000000 9 H 4.326683 1.098398 1.848747 0.000000 10 C 3.279226 1.385363 2.169337 2.163202 0.000000 11 H 3.923995 2.154514 3.114719 2.490885 1.101594 12 C 2.720385 2.428767 2.760732 3.420949 1.402289 13 H 3.086762 3.395550 3.844819 4.284601 2.141487 14 C 2.379439 2.877561 2.721153 3.964285 2.450504 15 H 3.039761 2.749650 2.178991 3.806302 2.810413 16 H 2.521151 3.960961 3.781791 5.037672 3.432308 11 12 13 14 15 11 H 0.000000 12 C 2.157075 0.000000 13 H 2.427921 1.102869 0.000000 14 C 3.418062 1.384107 2.144527 0.000000 15 H 3.892267 2.168751 3.106503 1.102162 0.000000 16 H 4.294258 2.163301 2.476995 1.098326 1.849107 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 -1.420855 -0.713829 -0.245987 2 1 0 -1.954852 -1.289469 0.525083 3 1 0 -1.252217 -1.248449 -1.191887 4 6 0 -1.450675 0.662061 -0.253654 5 1 0 -2.021397 1.220739 0.501123 6 1 0 -1.278190 1.194240 -1.205698 7 6 0 0.401439 -1.426208 0.516882 8 1 0 0.106905 -1.065075 1.513443 9 1 0 0.298714 -2.510847 0.377301 10 6 0 1.248260 -0.686068 -0.292017 11 1 0 1.833590 -1.192739 -1.075715 12 6 0 1.231476 0.715966 -0.271179 13 1 0 1.804746 1.234943 -1.057528 14 6 0 0.353772 1.450941 0.506766 15 1 0 0.070778 1.113614 1.517155 16 1 0 0.211423 2.525864 0.331843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3045658 3.9461422 2.4650345 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 142.2985940379 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997785 0.002156 0.003791 0.066376 Ang= 7.63 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) = 0.112486104741 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.001496401 -0.010943940 -0.000191315 2 1 0.001260285 0.000903674 0.001165574 3 1 -0.000634504 -0.001375313 0.000784377 4 6 -0.000452987 0.011792063 0.001148082 5 1 0.000649604 -0.000511862 -0.000213893 6 1 0.002542998 -0.000614633 0.000169628 7 6 -0.000736184 0.005016151 0.001726798 8 1 0.000100615 0.000641449 -0.001402109 9 1 -0.001092820 0.000255785 0.000038280 10 6 0.006653214 0.005213719 -0.003819238 11 1 0.000254961 0.000488959 -0.000180090 12 6 -0.004249705 -0.003252213 0.002973902 13 1 -0.000213624 0.000711716 -0.000577358 14 6 -0.000265639 -0.008403531 -0.001320687 15 1 -0.000725087 -0.000390328 0.000507487 16 1 -0.001594726 0.000468303 -0.000809436 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792063 RMS 0.003262019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007629125 RMS 0.001327719 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 --- -0.02707 -0.00054 0.00746 0.00782 0.00986 Eigenvalues --- 0.01339 0.01540 0.01605 0.01701 0.01961 Eigenvalues --- 0.02244 0.02373 0.02434 0.02787 0.03049 Eigenvalues --- 0.03429 0.03773 0.03991 0.04186 0.04442 Eigenvalues --- 0.04931 0.05483 0.05730 0.06230 0.07492 Eigenvalues --- 0.08698 0.10185 0.10579 0.28073 0.31367 Eigenvalues --- 0.31599 0.33553 0.35170 0.35968 0.36590 Eigenvalues --- 0.37253 0.37860 0.37981 0.45805 0.52546 Eigenvalues --- 0.59136 0.685361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.44828 0.31752 0.29624 0.20351 0.19730 D5 D6 D50 D1 D51 1 -0.19384 -0.18047 0.17441 -0.15106 0.13996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00010 -0.01786 -0.00148 -0.02707 2 R2 -0.00474 -0.01722 -0.00101 -0.00054 3 R3 0.02966 -0.09914 -0.00056 0.00746 4 R4 -0.06807 0.44828 0.00095 0.00782 5 R5 0.18505 0.03370 0.00002 0.00986 6 R6 0.37304 0.02491 0.00022 0.01339 7 R7 0.00129 0.00225 -0.00187 0.01540 8 R8 -0.01475 -0.01977 0.00073 0.01605 9 R9 -0.01322 0.31752 0.00042 0.01701 10 R10 0.18300 0.29624 0.00091 0.01961 11 R11 0.41771 0.12723 -0.00009 0.02244 12 R12 0.00064 -0.02104 -0.00034 0.02373 13 R13 -0.00041 -0.01177 0.00007 0.02434 14 R14 0.04258 -0.09481 0.00098 0.02787 15 R15 -0.00357 0.00323 0.00100 0.03049 16 R16 -0.02333 0.05694 -0.00035 0.03429 17 R17 -0.00297 -0.00092 -0.00193 0.03773 18 R18 0.02541 -0.05846 -0.00056 0.03991 19 R19 0.00285 -0.00257 -0.00118 0.04186 20 R20 -0.00032 -0.00204 -0.00167 0.04442 21 A1 -0.01510 -0.00422 -0.00065 0.04931 22 A2 -0.01402 0.07170 -0.00127 0.05483 23 A3 0.07435 -0.11217 -0.00164 0.05730 24 A4 -0.02842 0.02319 0.00021 0.06230 25 A5 0.07766 -0.08371 0.00314 0.07492 26 A6 -0.01672 -0.01943 0.00639 0.08698 27 A7 -0.06301 0.09440 0.00019 0.10185 28 A8 -0.06155 0.09284 0.00251 0.10579 29 A9 -0.01668 0.03660 0.00002 0.28073 30 A10 -0.03210 0.01941 0.00203 0.31367 31 A11 0.00610 -0.00873 0.00153 0.31599 32 A12 -0.00845 -0.05578 -0.00007 0.33553 33 A13 0.06772 0.06783 0.00277 0.35170 34 A14 0.06288 -0.07309 -0.00207 0.35968 35 A15 -0.03604 -0.07223 0.00351 0.36590 36 A16 -0.07125 0.06222 0.00045 0.37253 37 A17 0.05331 -0.09392 -0.00170 0.37860 38 A18 -0.06324 -0.05769 -0.00050 0.37981 39 A19 0.12096 -0.05625 0.00929 0.45805 40 A20 -0.00324 0.00257 -0.00295 0.52546 41 A21 -0.03416 0.03580 -0.00116 0.59136 42 A22 -0.00740 0.04005 -0.00558 0.68536 43 A23 -0.04389 0.07891 0.000001000.00000 44 A24 -0.09286 0.08343 0.000001000.00000 45 A25 0.06971 -0.01531 0.000001000.00000 46 A26 -0.01576 -0.00906 0.000001000.00000 47 A27 -0.00514 -0.00313 0.000001000.00000 48 A28 -0.01821 0.03208 0.000001000.00000 49 A29 0.01823 -0.02046 0.000001000.00000 50 A30 -0.02725 -0.01553 0.000001000.00000 51 A31 0.08696 0.03043 0.000001000.00000 52 A32 -0.10037 0.01103 0.000001000.00000 53 A33 0.01656 -0.01382 0.000001000.00000 54 A34 -0.00499 0.00892 0.000001000.00000 55 A35 -0.01976 0.00924 0.000001000.00000 56 A36 0.11252 0.00236 0.000001000.00000 57 A37 0.05512 -0.08638 0.000001000.00000 58 A38 -0.04587 0.05300 0.000001000.00000 59 A39 -0.03976 -0.00167 0.000001000.00000 60 A40 -0.00790 0.02444 0.000001000.00000 61 A41 -0.00166 -0.01276 0.000001000.00000 62 A42 -0.02532 0.07223 0.000001000.00000 63 D1 0.11030 -0.15106 0.000001000.00000 64 D2 -0.03537 0.07181 0.000001000.00000 65 D3 -0.09086 0.20351 0.000001000.00000 66 D4 0.04779 -0.02756 0.000001000.00000 67 D5 0.02550 -0.19384 0.000001000.00000 68 D6 0.17412 -0.18047 0.000001000.00000 69 D7 0.10785 -0.09343 0.000001000.00000 70 D8 -0.12239 0.03169 0.000001000.00000 71 D9 0.02623 0.04506 0.000001000.00000 72 D10 -0.04004 0.13210 0.000001000.00000 73 D11 -0.05065 -0.07433 0.000001000.00000 74 D12 0.09797 -0.06096 0.000001000.00000 75 D13 0.03170 0.02608 0.000001000.00000 76 D14 -0.00788 -0.02997 0.000001000.00000 77 D15 -0.00429 -0.05341 0.000001000.00000 78 D16 0.01040 -0.04803 0.000001000.00000 79 D17 0.00682 -0.02497 0.000001000.00000 80 D18 0.01041 -0.04841 0.000001000.00000 81 D19 0.02510 -0.04303 0.000001000.00000 82 D20 0.00649 -0.00686 0.000001000.00000 83 D21 0.01008 -0.03031 0.000001000.00000 84 D22 0.02477 -0.02492 0.000001000.00000 85 D23 0.03806 -0.10844 0.000001000.00000 86 D24 -0.05119 0.05145 0.000001000.00000 87 D25 -0.08343 0.04616 0.000001000.00000 88 D26 -0.04521 0.01624 0.000001000.00000 89 D27 0.07661 0.04997 0.000001000.00000 90 D28 -0.07266 0.05409 0.000001000.00000 91 D29 0.02897 0.00501 0.000001000.00000 92 D30 -0.06129 0.01752 0.000001000.00000 93 D31 0.08072 0.00846 0.000001000.00000 94 D32 -0.02402 -0.03198 0.000001000.00000 95 D33 -0.08430 -0.02877 0.000001000.00000 96 D34 -0.06238 -0.01305 0.000001000.00000 97 D35 -0.06874 0.01432 0.000001000.00000 98 D36 -0.07008 0.04025 0.000001000.00000 99 D37 -0.04816 0.05598 0.000001000.00000 100 D38 -0.05452 0.08335 0.000001000.00000 101 D39 -0.07819 -0.01597 0.000001000.00000 102 D40 -0.05627 -0.00025 0.000001000.00000 103 D41 -0.06263 0.02712 0.000001000.00000 104 D42 -0.07879 0.06149 0.000001000.00000 105 D43 0.02209 -0.04600 0.000001000.00000 106 D44 0.05799 -0.05584 0.000001000.00000 107 D45 -0.00008 -0.06321 0.000001000.00000 108 D46 0.03337 0.10259 0.000001000.00000 109 D47 0.15954 -0.12458 0.000001000.00000 110 D48 -0.02770 0.00078 0.000001000.00000 111 D49 -0.06176 0.05811 0.000001000.00000 112 D50 -0.12349 0.17441 0.000001000.00000 113 D51 -0.15897 0.13996 0.000001000.00000 114 D52 -0.19303 0.19730 0.000001000.00000 115 D53 0.01010 -0.05881 0.000001000.00000 116 D54 -0.02538 -0.09326 0.000001000.00000 117 D55 -0.05943 -0.03593 0.000001000.00000 118 D56 0.01605 0.01991 0.000001000.00000 119 D57 -0.07546 -0.00210 0.000001000.00000 120 D58 -0.12142 0.02199 0.000001000.00000 121 D59 0.13254 -0.07024 0.000001000.00000 122 D60 0.04103 -0.09225 0.000001000.00000 123 D61 -0.00493 -0.06816 0.000001000.00000 124 D62 0.09673 -0.01201 0.000001000.00000 125 D63 0.00522 -0.03402 0.000001000.00000 126 D64 -0.04073 -0.00993 0.000001000.00000 127 D65 -0.00245 -0.01705 0.000001000.00000 128 D66 0.12433 -0.11808 0.000001000.00000 129 D67 -0.02008 -0.09166 0.000001000.00000 130 D68 0.10363 0.00165 0.000001000.00000 131 D69 0.23042 -0.09939 0.000001000.00000 132 D70 0.08601 -0.07296 0.000001000.00000 133 D71 0.06122 0.02343 0.000001000.00000 134 D72 0.18800 -0.07760 0.000001000.00000 135 D73 0.04359 -0.05118 0.000001000.00000 136 D74 0.03033 0.01542 0.000001000.00000 137 D75 -0.13121 0.06543 0.000001000.00000 138 D76 0.00513 0.03264 0.000001000.00000 RFO step: Lambda0=8.069721929D-05 Lambda=-2.31164220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.05921008 RMS(Int)= 0.00377254 Iteration 2 RMS(Cart)= 0.00322995 RMS(Int)= 0.00187747 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00187746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00187746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07961 -0.00069 0.00000 -0.00103 -0.00077 2.07885 R2 2.07783 0.00013 0.00000 0.00139 0.00344 2.08127 R3 2.60070 0.00653 0.00000 0.01826 0.01901 2.61971 R4 3.96852 -0.00083 0.00000 0.05027 0.04688 4.01540 R5 4.34146 0.00130 0.00000 -0.04210 -0.04100 4.30046 R6 5.13311 0.00152 0.00000 0.16995 0.17173 5.30484 R7 2.07658 -0.00031 0.00000 0.00387 0.00469 2.08127 R8 2.08672 -0.00164 0.00000 -0.00028 0.00117 2.08789 R9 3.98934 -0.00125 0.00000 -0.03117 -0.03488 3.95446 R10 4.39985 0.00028 0.00000 0.08821 0.09118 4.49103 R11 5.14078 0.00137 0.00000 -0.06266 -0.06483 5.07595 R12 2.07896 0.00019 0.00000 -0.00226 -0.00232 2.07663 R13 2.07567 0.00001 0.00000 0.00037 0.00037 2.07604 R14 2.61796 -0.00341 0.00000 -0.01835 -0.02000 2.59796 R15 2.08171 -0.00040 0.00000 0.00215 0.00215 2.08386 R16 2.64994 -0.00763 0.00000 -0.01453 -0.01522 2.63472 R17 2.08412 0.00052 0.00000 -0.00309 -0.00309 2.08103 R18 2.61558 -0.00319 0.00000 -0.00792 -0.00562 2.60996 R19 2.08278 -0.00087 0.00000 -0.00507 -0.00487 2.07791 R20 2.07554 -0.00005 0.00000 0.00134 0.00134 2.07687 A1 2.00738 0.00023 0.00000 -0.00045 -0.00052 2.00687 A2 2.11337 -0.00050 0.00000 -0.03265 -0.03181 2.08155 A3 1.55989 0.00138 0.00000 0.02711 0.02625 1.58614 A4 2.07674 0.00071 0.00000 0.04381 0.04363 2.12037 A5 1.58528 0.00033 0.00000 -0.03036 -0.02734 1.55794 A6 1.93902 -0.00254 0.00000 -0.02158 -0.02498 1.91405 A7 1.38460 -0.00083 0.00000 0.03288 0.02988 1.41447 A8 1.32382 -0.00067 0.00000 -0.03498 -0.03753 1.28629 A9 2.11263 -0.00060 0.00000 -0.01979 -0.01955 2.09308 A10 2.07515 0.00081 0.00000 0.01933 0.02095 2.09609 A11 1.93164 -0.00234 0.00000 -0.01813 -0.02282 1.90882 A12 2.01340 0.00010 0.00000 -0.01299 -0.01449 1.99891 A13 1.57733 0.00125 0.00000 -0.00182 -0.00058 1.57675 A14 1.56775 0.00052 0.00000 0.05226 0.05304 1.62078 A15 1.37927 -0.00108 0.00000 -0.04854 -0.05162 1.32766 A16 1.33172 -0.00008 0.00000 0.01172 0.00983 1.34155 A17 1.55619 -0.00003 0.00000 -0.00843 -0.00962 1.54657 A18 1.77997 -0.00081 0.00000 -0.02365 -0.02426 1.75571 A19 1.70831 0.00141 0.00000 0.02584 0.02629 1.73460 A20 1.99789 0.00045 0.00000 0.00538 0.00536 2.00324 A21 2.11436 -0.00017 0.00000 0.01407 0.01394 2.12830 A22 2.10660 -0.00051 0.00000 -0.01688 -0.01633 2.09027 A23 1.38828 0.00014 0.00000 0.06645 0.06438 1.45266 A24 1.07029 -0.00048 0.00000 -0.05957 -0.05989 1.01040 A25 1.72968 -0.00054 0.00000 0.00916 0.01175 1.74143 A26 1.77308 0.00196 0.00000 0.03616 0.03301 1.80609 A27 2.08801 -0.00011 0.00000 -0.00896 -0.00861 2.07940 A28 2.11550 0.00102 0.00000 0.01554 0.01490 2.13040 A29 2.06780 -0.00080 0.00000 -0.00933 -0.00939 2.05841 A30 1.75353 0.00116 0.00000 -0.01217 -0.01274 1.74079 A31 1.72326 0.00036 0.00000 0.00093 0.00134 1.72460 A32 1.06410 -0.00076 0.00000 0.04711 0.04702 1.11113 A33 2.04167 0.00133 0.00000 0.03695 0.03733 2.07900 A34 2.14940 -0.00157 0.00000 -0.05792 -0.06007 2.08933 A35 2.07201 0.00053 0.00000 0.03193 0.03201 2.10402 A36 1.71241 0.00191 0.00000 -0.00080 -0.00270 1.70971 A37 1.56717 -0.00027 0.00000 0.00690 0.00637 1.57354 A38 1.76968 -0.00066 0.00000 0.01815 0.01820 1.78788 A39 2.11245 0.00054 0.00000 -0.00137 -0.00015 2.11230 A40 2.10874 -0.00154 0.00000 -0.01384 -0.01399 2.09475 A41 1.99573 0.00064 0.00000 0.00647 0.00614 2.00187 A42 1.38635 0.00052 0.00000 -0.05324 -0.05462 1.33173 D1 1.98478 0.00083 0.00000 -0.06767 -0.06877 1.91601 D2 -1.59430 0.00209 0.00000 -0.03026 -0.02969 -1.62400 D3 -2.07724 -0.00083 0.00000 -0.02422 -0.01924 -2.09649 D4 1.49206 -0.00174 0.00000 -0.04064 -0.03883 1.45323 D5 -0.01664 0.00013 0.00000 -0.11227 -0.11113 -0.12777 D6 -2.71468 -0.00070 0.00000 -0.07484 -0.07533 -2.79002 D7 1.79168 -0.00026 0.00000 -0.13805 -0.13747 1.65421 D8 2.67056 0.00130 0.00000 -0.08516 -0.08179 2.58876 D9 -0.02748 0.00047 0.00000 -0.04773 -0.04600 -0.07348 D10 -1.80430 0.00092 0.00000 -0.11094 -0.10814 -1.91244 D11 -1.80821 0.00041 0.00000 -0.11451 -0.11110 -1.91931 D12 1.77694 -0.00042 0.00000 -0.07709 -0.07530 1.70163 D13 0.00012 0.00003 0.00000 -0.14030 -0.13744 -0.13733 D14 -0.93582 0.00049 0.00000 0.15213 0.15203 -0.78379 D15 1.06886 0.00088 0.00000 0.15379 0.15375 1.22261 D16 -3.05365 0.00058 0.00000 0.13745 0.13763 -2.91601 D17 -2.94311 0.00025 0.00000 0.15213 0.15257 -2.79053 D18 -0.93842 0.00063 0.00000 0.15378 0.15429 -0.78414 D19 1.22225 0.00033 0.00000 0.13745 0.13818 1.36043 D20 1.21646 -0.00004 0.00000 0.12340 0.12288 1.33933 D21 -3.06204 0.00034 0.00000 0.12505 0.12459 -2.93746 D22 -0.90137 0.00004 0.00000 0.10872 0.10848 -0.79289 D23 -0.86546 0.00085 0.00000 0.12685 0.12894 -0.73652 D24 1.00842 -0.00024 0.00000 0.10753 0.10736 1.11578 D25 3.08345 -0.00002 0.00000 0.09943 0.09836 -3.10138 D26 -1.07530 -0.00044 0.00000 0.10398 0.10356 -0.97175 D27 1.60679 -0.00195 0.00000 -0.06664 -0.06739 1.53940 D28 -1.96361 -0.00097 0.00000 -0.09496 -0.09263 -2.05624 D29 -0.39309 0.00020 0.00000 -0.03807 -0.03467 -0.42776 D30 -1.47278 0.00115 0.00000 -0.03568 -0.03632 -1.50910 D31 2.08786 0.00055 0.00000 0.00196 -0.00047 2.08739 D32 0.51128 -0.00107 0.00000 -0.02079 -0.02407 0.48720 D33 0.87836 0.00109 0.00000 0.16409 0.16547 1.04384 D34 -1.23958 0.00042 0.00000 0.16441 0.16481 -1.07478 D35 3.03955 -0.00012 0.00000 0.15464 0.15523 -3.08840 D36 3.03594 0.00039 0.00000 0.13681 0.13834 -3.10891 D37 0.91800 -0.00027 0.00000 0.13713 0.13767 1.05567 D38 -1.08605 -0.00081 0.00000 0.12736 0.12809 -0.95796 D39 -1.23385 0.00050 0.00000 0.12412 0.12477 -1.10909 D40 2.93139 -0.00017 0.00000 0.12444 0.12410 3.05549 D41 0.92734 -0.00071 0.00000 0.11467 0.11452 1.04186 D42 0.84252 -0.00054 0.00000 0.10806 0.10603 0.94855 D43 1.11080 -0.00138 0.00000 0.04480 0.04463 1.15543 D44 -3.08358 0.00046 0.00000 0.08064 0.08078 -3.00279 D45 -1.02269 0.00096 0.00000 0.11111 0.11108 -0.91161 D46 -1.39122 0.00044 0.00000 -0.01946 -0.02137 -1.41259 D47 2.12569 0.00119 0.00000 -0.02274 -0.02607 2.09962 D48 -1.91542 0.00087 0.00000 -0.00422 -0.00481 -1.92023 D49 1.05864 0.00159 0.00000 -0.02437 -0.02625 1.03239 D50 -2.08572 -0.00087 0.00000 -0.03275 -0.02930 -2.11502 D51 2.73052 0.00007 0.00000 -0.01266 -0.01255 2.71798 D52 -0.57860 0.00079 0.00000 -0.03281 -0.03399 -0.61259 D53 1.45435 -0.00028 0.00000 -0.04151 -0.03926 1.41509 D54 -0.01259 0.00066 0.00000 -0.02142 -0.02250 -0.03509 D55 2.96148 0.00138 0.00000 -0.04157 -0.04394 2.91753 D56 -0.01806 0.00101 0.00000 -0.07247 -0.07402 -0.09208 D57 -1.85952 -0.00053 0.00000 -0.07881 -0.08042 -1.93994 D58 1.06486 0.00106 0.00000 -0.01568 -0.01995 1.04492 D59 -1.12378 0.00052 0.00000 -0.02231 -0.02151 -1.14528 D60 -2.96524 -0.00102 0.00000 -0.02865 -0.02791 -2.99314 D61 -0.04085 0.00057 0.00000 0.03448 0.03257 -0.00829 D62 1.85217 0.00129 0.00000 -0.04223 -0.04266 1.80951 D63 0.01071 -0.00024 0.00000 -0.04857 -0.04906 -0.03835 D64 2.93510 0.00134 0.00000 0.01457 0.01141 2.94651 D65 0.45353 -0.00039 0.00000 -0.02798 -0.03063 0.42289 D66 2.10592 0.00058 0.00000 -0.02058 -0.02480 2.08112 D67 -1.44032 -0.00033 0.00000 -0.04467 -0.04597 -1.48629 D68 -1.00273 -0.00241 0.00000 -0.08223 -0.07999 -1.08272 D69 0.64966 -0.00144 0.00000 -0.07482 -0.07416 0.57551 D70 -2.89657 -0.00235 0.00000 -0.09891 -0.09533 -2.99190 D71 1.91809 -0.00071 0.00000 -0.01773 -0.01824 1.89985 D72 -2.71270 0.00026 0.00000 -0.01032 -0.01240 -2.72510 D73 0.02425 -0.00065 0.00000 -0.03441 -0.03358 -0.00933 D74 -0.39129 0.00022 0.00000 -0.03986 -0.03675 -0.42804 D75 -2.12535 -0.00191 0.00000 -0.04300 -0.03745 -2.16280 D76 1.39642 -0.00058 0.00000 -0.01605 -0.01302 1.38341 Item Value Threshold Converged? Maximum Force 0.007629 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.249051 0.001800 NO RMS Displacement 0.059659 0.001200 NO Predicted change in Energy=-1.867920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652553 -1.000888 0.605099 2 1 0 -0.805061 -1.650148 0.339787 3 1 0 -2.480681 -1.506569 1.126138 4 6 0 -1.448286 0.365034 0.724842 5 1 0 -0.427060 0.774360 0.674344 6 1 0 -2.162829 0.984087 1.296616 7 6 0 -2.598704 -1.422539 -1.250173 8 1 0 -1.630093 -1.273848 -1.747447 9 1 0 -2.881839 -2.473108 -1.098357 10 6 0 -3.566249 -0.445984 -1.235448 11 1 0 -4.621558 -0.737583 -1.103892 12 6 0 -3.248679 0.909453 -1.159067 13 1 0 -4.057324 1.641628 -1.008290 14 6 0 -1.925795 1.299463 -1.085640 15 1 0 -1.136821 0.725915 -1.593231 16 1 0 -1.672566 2.349737 -0.883962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100077 0.000000 3 H 1.101358 1.856519 0.000000 4 C 1.386293 2.150108 2.174805 0.000000 5 H 2.158271 2.476500 3.102275 1.101363 0.000000 6 H 2.163031 3.114201 2.516636 1.104864 1.855829 7 C 2.124859 2.407683 2.380723 2.901649 3.639529 8 H 2.368435 2.275703 3.005852 2.971733 3.392273 9 H 2.565217 2.656789 2.458353 3.665266 4.440096 10 C 2.712520 3.399343 2.807203 2.997708 3.871828 11 H 3.435836 4.181224 3.185550 3.824877 4.800198 12 C 3.051115 3.843096 3.413084 2.662127 3.367667 13 H 3.920311 4.819783 4.117369 3.382383 4.094170 14 C 2.867904 3.462383 3.615754 2.092610 2.370545 15 H 2.842619 3.080958 3.766286 2.366581 2.376553 16 H 3.666659 4.271909 4.423194 2.564682 2.541931 6 7 8 9 10 6 H 0.000000 7 C 3.531001 0.000000 8 H 3.827322 1.098907 0.000000 9 H 4.266739 1.098594 1.851056 0.000000 10 C 3.228938 1.374780 2.167072 2.143932 0.000000 11 H 3.843427 2.140677 3.106542 2.457377 1.102730 12 C 2.686079 2.422592 2.780794 3.402936 1.394235 13 H 3.055170 3.402234 3.864945 4.280295 2.156589 14 C 2.414703 2.808767 2.673454 3.891847 2.400024 15 H 3.077428 2.621192 2.065467 3.677463 2.720933 16 H 2.619214 3.901526 3.725288 4.976760 3.394942 11 12 13 14 15 11 H 0.000000 12 C 2.144893 0.000000 13 H 2.447068 1.101236 0.000000 14 C 3.378908 1.381131 2.160202 0.000000 15 H 3.811124 2.163823 3.116091 1.099585 0.000000 16 H 4.275098 2.152727 2.490772 1.099033 1.851184 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 -1.480823 -0.655534 -0.209928 2 1 0 -2.011559 -1.110508 0.639477 3 1 0 -1.395338 -1.295820 -1.101958 4 6 0 -1.404479 0.725719 -0.300039 5 1 0 -1.972106 1.354444 0.403881 6 1 0 -1.185513 1.206386 -1.270470 7 6 0 0.370129 -1.429934 0.489578 8 1 0 0.094577 -1.101518 1.501414 9 1 0 0.225774 -2.502058 0.298216 10 6 0 1.229696 -0.705146 -0.301527 11 1 0 1.789335 -1.221150 -1.099372 12 6 0 1.257320 0.688661 -0.280748 13 1 0 1.860200 1.223933 -1.030908 14 6 0 0.393938 1.378126 0.547945 15 1 0 0.089422 0.963859 1.519921 16 1 0 0.310527 2.471078 0.468121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3935118 3.9007548 2.4868603 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 142.4856963999 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.005357 -0.001039 0.018275 Ang= -2.19 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) = 0.112392034633 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.001007320 0.000164879 -0.002632805 2 1 0.000509548 -0.000540985 0.001332821 3 1 0.000874798 0.002640313 -0.000134180 4 6 -0.001370911 0.001655316 0.002038751 5 1 -0.000245472 -0.000524332 -0.000997817 6 1 0.001916086 -0.002568356 -0.000977822 7 6 0.007056199 -0.006126034 0.003718284 8 1 0.000623079 0.000180706 -0.001235228 9 1 -0.000090451 -0.000969608 -0.001310282 10 6 -0.011694868 0.003187912 0.000746526 11 1 -0.000607298 -0.000110637 -0.000469758 12 6 -0.001498018 -0.000938298 -0.003573734 13 1 0.000565411 -0.000223982 0.000387006 14 6 0.003590724 0.003989793 0.003363990 15 1 0.001213755 0.000143654 -0.000846070 16 1 0.000164736 0.000039657 0.000590319 ------------------------------------------------------------------- Cartesian Forces: Max 0.011694868 RMS 0.002709419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008768221 RMS 0.001134212 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 --- -0.02681 0.00032 0.00743 0.00804 0.00982 Eigenvalues --- 0.01334 0.01568 0.01618 0.01699 0.01949 Eigenvalues --- 0.02237 0.02367 0.02397 0.02774 0.03038 Eigenvalues --- 0.03419 0.03795 0.03974 0.04178 0.04470 Eigenvalues --- 0.04873 0.05462 0.05719 0.06204 0.07484 Eigenvalues --- 0.08663 0.10137 0.10596 0.27669 0.31296 Eigenvalues --- 0.31493 0.33049 0.34903 0.35702 0.36575 Eigenvalues --- 0.37233 0.37773 0.37956 0.45564 0.52618 Eigenvalues --- 0.58243 0.683941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.44575 0.31947 0.28622 0.20559 0.20189 D5 D50 D6 D10 D51 1 -0.18118 0.17919 -0.17143 0.14739 0.14192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00090 -0.01927 -0.00231 -0.02681 2 R2 -0.00436 -0.01635 0.00068 0.00032 3 R3 0.03539 -0.09963 0.00031 0.00743 4 R4 -0.05662 0.44575 -0.00049 0.00804 5 R5 0.17605 0.03932 0.00010 0.00982 6 R6 0.41003 0.00654 -0.00039 0.01334 7 R7 0.00277 0.00229 0.00054 0.01568 8 R8 -0.01310 -0.02451 -0.00073 0.01618 9 R9 -0.01990 0.31947 0.00061 0.01699 10 R10 0.20271 0.28622 -0.00009 0.01949 11 R11 0.40655 0.13847 -0.00054 0.02237 12 R12 -0.00029 -0.02233 -0.00074 0.02367 13 R13 -0.00033 -0.01175 0.00031 0.02397 14 R14 0.03975 -0.09618 0.00012 0.02774 15 R15 -0.00307 0.00303 -0.00059 0.03038 16 R16 -0.02790 0.05638 0.00102 0.03419 17 R17 -0.00376 -0.00065 0.00124 0.03795 18 R18 0.02308 -0.06057 0.00014 0.03974 19 R19 0.00363 -0.00140 0.00089 0.04178 20 R20 0.00000 -0.00201 0.00210 0.04470 21 A1 -0.01487 -0.00472 0.00022 0.04873 22 A2 -0.02063 0.07383 -0.00042 0.05462 23 A3 0.08245 -0.11840 0.00088 0.05719 24 A4 -0.01558 0.01345 -0.00001 0.06204 25 A5 0.07193 -0.07770 -0.00284 0.07484 26 A6 -0.02521 -0.01479 -0.00171 0.08663 27 A7 -0.05960 0.09529 0.00155 0.10137 28 A8 -0.06871 0.09674 -0.00187 0.10596 29 A9 -0.02216 0.03700 0.00057 0.27669 30 A10 -0.02888 0.02130 -0.00008 0.31296 31 A11 0.00591 -0.00415 -0.00099 0.31493 32 A12 -0.01486 -0.05609 0.00148 0.33049 33 A13 0.06739 0.07185 0.00043 0.34903 34 A14 0.07346 -0.08156 -0.00185 0.35702 35 A15 -0.04456 -0.06779 -0.00199 0.36575 36 A16 -0.06854 0.06206 -0.00064 0.37233 37 A17 0.04769 -0.09028 -0.00037 0.37773 38 A18 -0.06804 -0.05569 -0.00101 0.37956 39 A19 0.12893 -0.06020 -0.00218 0.45564 40 A20 -0.00234 0.00084 0.00936 0.52618 41 A21 -0.03167 0.03364 0.00332 0.58243 42 A22 -0.00919 0.04150 0.00520 0.68394 43 A23 -0.02892 0.07332 0.000001000.00000 44 A24 -0.10569 0.08982 0.000001000.00000 45 A25 0.06958 -0.01664 0.000001000.00000 46 A26 -0.00635 -0.01279 0.000001000.00000 47 A27 -0.00565 -0.00332 0.000001000.00000 48 A28 -0.01630 0.03004 0.000001000.00000 49 A29 0.01549 -0.01681 0.000001000.00000 50 A30 -0.03208 -0.01164 0.000001000.00000 51 A31 0.09011 0.03003 0.000001000.00000 52 A32 -0.09316 0.00398 0.000001000.00000 53 A33 0.02504 -0.01844 0.000001000.00000 54 A34 -0.01378 0.01403 0.000001000.00000 55 A35 -0.01500 0.00703 0.000001000.00000 56 A36 0.11389 0.00658 0.000001000.00000 57 A37 0.05824 -0.08920 0.000001000.00000 58 A38 -0.04188 0.05072 0.000001000.00000 59 A39 -0.03983 0.00011 0.000001000.00000 60 A40 -0.01563 0.02272 0.000001000.00000 61 A41 0.00018 -0.01163 0.000001000.00000 62 A42 -0.03671 0.07944 0.000001000.00000 63 D1 0.09470 -0.13704 0.000001000.00000 64 D2 -0.03879 0.07527 0.000001000.00000 65 D3 -0.09610 0.20559 0.000001000.00000 66 D4 0.04189 -0.02683 0.000001000.00000 67 D5 -0.00330 -0.18118 0.000001000.00000 68 D6 0.15643 -0.17143 0.000001000.00000 69 D7 0.07422 -0.07620 0.000001000.00000 70 D8 -0.14566 0.04241 0.000001000.00000 71 D9 0.01407 0.05216 0.000001000.00000 72 D10 -0.06815 0.14739 0.000001000.00000 73 D11 -0.07949 -0.06012 0.000001000.00000 74 D12 0.08024 -0.05038 0.000001000.00000 75 D13 -0.00198 0.04486 0.000001000.00000 76 D14 0.03165 -0.04757 0.000001000.00000 77 D15 0.03446 -0.06769 0.000001000.00000 78 D16 0.04554 -0.06098 0.000001000.00000 79 D17 0.04632 -0.04283 0.000001000.00000 80 D18 0.04913 -0.06294 0.000001000.00000 81 D19 0.06021 -0.05624 0.000001000.00000 82 D20 0.03859 -0.02157 0.000001000.00000 83 D21 0.04140 -0.04168 0.000001000.00000 84 D22 0.05248 -0.03498 0.000001000.00000 85 D23 0.06717 -0.11380 0.000001000.00000 86 D24 -0.02557 0.04511 0.000001000.00000 87 D25 -0.06032 0.03862 0.000001000.00000 88 D26 -0.01854 0.00933 0.000001000.00000 89 D27 0.06224 0.06002 0.000001000.00000 90 D28 -0.09260 0.06938 0.000001000.00000 91 D29 0.01853 0.01075 0.000001000.00000 92 D30 -0.07247 0.02405 0.000001000.00000 93 D31 0.08075 0.01028 0.000001000.00000 94 D32 -0.02615 -0.02791 0.000001000.00000 95 D33 -0.04056 -0.04133 0.000001000.00000 96 D34 -0.01991 -0.02726 0.000001000.00000 97 D35 -0.02987 0.00114 0.000001000.00000 98 D36 -0.03504 0.02791 0.000001000.00000 99 D37 -0.01439 0.04198 0.000001000.00000 100 D38 -0.02435 0.07038 0.000001000.00000 101 D39 -0.04387 -0.02653 0.000001000.00000 102 D40 -0.02322 -0.01246 0.000001000.00000 103 D41 -0.03318 0.01594 0.000001000.00000 104 D42 -0.05420 0.05310 0.000001000.00000 105 D43 0.03327 -0.04807 0.000001000.00000 106 D44 0.07726 -0.06194 0.000001000.00000 107 D45 0.02682 -0.06894 0.000001000.00000 108 D46 0.02706 0.11163 0.000001000.00000 109 D47 0.15363 -0.11678 0.000001000.00000 110 D48 -0.03028 0.00259 0.000001000.00000 111 D49 -0.06892 0.06255 0.000001000.00000 112 D50 -0.13294 0.17919 0.000001000.00000 113 D51 -0.16287 0.14192 0.000001000.00000 114 D52 -0.20151 0.20189 0.000001000.00000 115 D53 -0.00133 -0.05186 0.000001000.00000 116 D54 -0.03125 -0.08913 0.000001000.00000 117 D55 -0.06989 -0.02916 0.000001000.00000 118 D56 0.00094 0.02982 0.000001000.00000 119 D57 -0.09487 0.00750 0.000001000.00000 120 D58 -0.12314 0.02697 0.000001000.00000 121 D59 0.12834 -0.06651 0.000001000.00000 122 D60 0.03253 -0.08882 0.000001000.00000 123 D61 0.00426 -0.06936 0.000001000.00000 124 D62 0.08800 -0.00591 0.000001000.00000 125 D63 -0.00781 -0.02823 0.000001000.00000 126 D64 -0.03608 -0.00876 0.000001000.00000 127 D65 -0.00994 -0.01067 0.000001000.00000 128 D66 0.12142 -0.11210 0.000001000.00000 129 D67 -0.02926 -0.08424 0.000001000.00000 130 D68 0.07970 0.00917 0.000001000.00000 131 D69 0.21106 -0.09226 0.000001000.00000 132 D70 0.06038 -0.06440 0.000001000.00000 133 D71 0.05467 0.02661 0.000001000.00000 134 D72 0.18603 -0.07482 0.000001000.00000 135 D73 0.03535 -0.04696 0.000001000.00000 136 D74 0.01980 0.02676 0.000001000.00000 137 D75 -0.14507 0.07347 0.000001000.00000 138 D76 0.00110 0.03925 0.000001000.00000 RFO step: Lambda0=1.975801737D-04 Lambda=-1.14801113D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03486998 RMS(Int)= 0.00124765 Iteration 2 RMS(Cart)= 0.00108879 RMS(Int)= 0.00060601 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00060601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07885 0.00084 0.00000 -0.00128 -0.00118 2.07767 R2 2.08127 -0.00092 0.00000 -0.00551 -0.00481 2.07645 R3 2.61971 -0.00037 0.00000 -0.00879 -0.00856 2.61115 R4 4.01540 -0.00039 0.00000 0.01723 0.01580 4.03120 R5 4.30046 -0.00018 0.00000 0.04590 0.04659 4.34705 R6 5.30484 0.00062 0.00000 -0.07790 -0.07742 5.22742 R7 2.08127 0.00008 0.00000 -0.00153 -0.00140 2.07987 R8 2.08789 -0.00268 0.00000 -0.00841 -0.00789 2.08000 R9 3.95446 -0.00020 0.00000 0.03500 0.03377 3.98823 R10 4.49103 -0.00042 0.00000 -0.02171 -0.02088 4.47015 R11 5.07595 0.00007 0.00000 0.07447 0.07396 5.14992 R12 2.07663 0.00122 0.00000 0.00174 0.00178 2.07841 R13 2.07604 0.00077 0.00000 -0.00047 -0.00047 2.07557 R14 2.59796 0.00877 0.00000 0.00727 0.00706 2.60502 R15 2.08386 0.00055 0.00000 -0.00122 -0.00122 2.08264 R16 2.63472 0.00285 0.00000 0.00712 0.00689 2.64162 R17 2.08103 -0.00051 0.00000 0.00087 0.00087 2.08190 R18 2.60996 0.00489 0.00000 -0.00104 -0.00049 2.60947 R19 2.07791 0.00116 0.00000 0.00262 0.00265 2.08056 R20 2.07687 0.00018 0.00000 -0.00053 -0.00053 2.07634 A1 2.00687 0.00050 0.00000 0.00611 0.00600 2.01287 A2 2.08155 0.00013 0.00000 0.01613 0.01637 2.09792 A3 1.58614 -0.00055 0.00000 -0.01951 -0.01945 1.56669 A4 2.12037 -0.00100 0.00000 -0.02219 -0.02195 2.09842 A5 1.55794 -0.00032 0.00000 0.01058 0.01137 1.56931 A6 1.91405 0.00180 0.00000 0.00893 0.00748 1.92153 A7 1.41447 0.00037 0.00000 -0.01155 -0.01293 1.40154 A8 1.28629 0.00140 0.00000 0.03204 0.03125 1.31754 A9 2.09308 0.00007 0.00000 0.00357 0.00369 2.09677 A10 2.09609 -0.00045 0.00000 -0.00544 -0.00506 2.09104 A11 1.90882 0.00093 0.00000 0.00950 0.00787 1.91669 A12 1.99891 0.00020 0.00000 0.00357 0.00336 2.00228 A13 1.57675 -0.00060 0.00000 0.01488 0.01516 1.59191 A14 1.62078 0.00002 0.00000 -0.02790 -0.02740 1.59338 A15 1.32766 0.00073 0.00000 0.01728 0.01627 1.34392 A16 1.34155 0.00089 0.00000 -0.00656 -0.00732 1.33422 A17 1.54657 0.00035 0.00000 0.00083 0.00038 1.54695 A18 1.75571 0.00098 0.00000 0.01264 0.01230 1.76801 A19 1.73460 -0.00093 0.00000 -0.01279 -0.01270 1.72190 A20 2.00324 -0.00011 0.00000 0.00156 0.00152 2.00476 A21 2.12830 0.00017 0.00000 -0.00905 -0.00891 2.11939 A22 2.09027 -0.00018 0.00000 0.00723 0.00733 2.09760 A23 1.45266 -0.00063 0.00000 -0.03211 -0.03286 1.41980 A24 1.01040 -0.00057 0.00000 0.03882 0.03861 1.04901 A25 1.74143 0.00107 0.00000 -0.00306 -0.00220 1.73924 A26 1.80609 -0.00142 0.00000 -0.02489 -0.02593 1.78016 A27 2.07940 0.00080 0.00000 0.00674 0.00681 2.08621 A28 2.13040 -0.00176 0.00000 -0.00988 -0.01008 2.12033 A29 2.05841 0.00084 0.00000 0.00542 0.00537 2.06378 A30 1.74079 -0.00017 0.00000 0.01795 0.01721 1.75800 A31 1.72460 0.00020 0.00000 0.00627 0.00657 1.73117 A32 1.11113 -0.00074 0.00000 -0.03358 -0.03349 1.07764 A33 2.07900 -0.00091 0.00000 -0.01328 -0.01299 2.06602 A34 2.08933 0.00161 0.00000 0.02573 0.02507 2.11440 A35 2.10402 -0.00086 0.00000 -0.01456 -0.01439 2.08963 A36 1.70971 -0.00074 0.00000 0.01167 0.01114 1.72085 A37 1.57354 0.00042 0.00000 -0.00917 -0.00931 1.56422 A38 1.78788 0.00010 0.00000 -0.00326 -0.00330 1.78458 A39 2.11230 -0.00017 0.00000 -0.00273 -0.00247 2.10983 A40 2.09475 0.00047 0.00000 0.00429 0.00438 2.09913 A41 2.00187 -0.00021 0.00000 -0.00181 -0.00188 1.99999 A42 1.33173 -0.00056 0.00000 0.03775 0.03723 1.36896 D1 1.91601 -0.00024 0.00000 0.03401 0.03316 1.94917 D2 -1.62400 -0.00144 0.00000 0.02874 0.02892 -1.59508 D3 -2.09649 -0.00081 0.00000 0.02165 0.02318 -2.07331 D4 1.45323 0.00013 0.00000 0.01727 0.01783 1.47106 D5 -0.12777 0.00058 0.00000 0.04813 0.04821 -0.07956 D6 -2.79002 0.00093 0.00000 0.04315 0.04257 -2.74745 D7 1.65421 0.00049 0.00000 0.07478 0.07441 1.72862 D8 2.58876 -0.00033 0.00000 0.04991 0.05088 2.63964 D9 -0.07348 0.00002 0.00000 0.04493 0.04524 -0.02825 D10 -1.91244 -0.00042 0.00000 0.07656 0.07708 -1.83536 D11 -1.91931 0.00003 0.00000 0.05869 0.05953 -1.85978 D12 1.70163 0.00038 0.00000 0.05371 0.05389 1.75552 D13 -0.13733 -0.00007 0.00000 0.08533 0.08573 -0.05159 D14 -0.78379 -0.00042 0.00000 -0.09299 -0.09298 -0.87676 D15 1.22261 -0.00040 0.00000 -0.09048 -0.09056 1.13205 D16 -2.91601 -0.00058 0.00000 -0.08297 -0.08311 -2.99912 D17 -2.79053 -0.00091 0.00000 -0.09935 -0.09911 -2.88964 D18 -0.78414 -0.00090 0.00000 -0.09684 -0.09670 -0.88083 D19 1.36043 -0.00108 0.00000 -0.08933 -0.08924 1.27119 D20 1.33933 -0.00009 0.00000 -0.08168 -0.08178 1.25755 D21 -2.93746 -0.00007 0.00000 -0.07917 -0.07937 -3.01682 D22 -0.79289 -0.00025 0.00000 -0.07167 -0.07191 -0.86481 D23 -0.73652 -0.00036 0.00000 -0.08419 -0.08365 -0.82017 D24 1.11578 -0.00071 0.00000 -0.06455 -0.06481 1.05097 D25 -3.10138 -0.00034 0.00000 -0.06019 -0.06058 3.12122 D26 -0.97175 0.00049 0.00000 -0.06428 -0.06447 -1.03622 D27 1.53940 0.00059 0.00000 0.04012 0.03972 1.57912 D28 -2.05624 0.00009 0.00000 0.04246 0.04287 -2.01337 D29 -0.42776 -0.00015 0.00000 0.01870 0.01979 -0.40797 D30 -1.50910 0.00001 0.00000 0.02054 0.02033 -1.48876 D31 2.08739 0.00036 0.00000 0.01565 0.01474 2.10213 D32 0.48720 0.00100 0.00000 0.01182 0.01047 0.49767 D33 1.04384 -0.00045 0.00000 -0.09119 -0.09105 0.95278 D34 -1.07478 -0.00028 0.00000 -0.08793 -0.08793 -1.16271 D35 -3.08840 -0.00018 0.00000 -0.08347 -0.08342 3.11137 D36 -3.10891 -0.00041 0.00000 -0.07893 -0.07860 3.09567 D37 1.05567 -0.00024 0.00000 -0.07568 -0.07548 0.98018 D38 -0.95796 -0.00014 0.00000 -0.07121 -0.07097 -1.02893 D39 -1.10909 -0.00024 0.00000 -0.07532 -0.07540 -1.18449 D40 3.05549 -0.00007 0.00000 -0.07206 -0.07228 2.98321 D41 1.04186 0.00003 0.00000 -0.06759 -0.06777 0.97410 D42 0.94855 -0.00019 0.00000 -0.05954 -0.06007 0.88847 D43 1.15543 0.00153 0.00000 -0.04121 -0.04156 1.11387 D44 -3.00279 0.00058 0.00000 -0.04817 -0.04817 -3.05096 D45 -0.91161 -0.00041 0.00000 -0.06398 -0.06411 -0.97572 D46 -1.41259 -0.00089 0.00000 0.01708 0.01612 -1.39648 D47 2.09962 -0.00052 0.00000 0.01612 0.01452 2.11414 D48 -1.92023 -0.00029 0.00000 -0.00005 -0.00006 -1.92030 D49 1.03239 -0.00091 0.00000 0.01478 0.01423 1.04662 D50 -2.11502 0.00036 0.00000 0.02496 0.02626 -2.08876 D51 2.71798 -0.00015 0.00000 0.00903 0.00928 2.72726 D52 -0.61259 -0.00077 0.00000 0.02385 0.02357 -0.58901 D53 1.41509 0.00073 0.00000 0.02535 0.02602 1.44112 D54 -0.03509 0.00022 0.00000 0.00942 0.00904 -0.02605 D55 2.91753 -0.00040 0.00000 0.02425 0.02333 2.94086 D56 -0.09208 -0.00056 0.00000 0.05468 0.05404 -0.03804 D57 -1.93994 -0.00039 0.00000 0.04040 0.03999 -1.89995 D58 1.04492 -0.00163 0.00000 0.02387 0.02275 1.06767 D59 -1.14528 0.00080 0.00000 0.02251 0.02279 -1.12249 D60 -2.99314 0.00097 0.00000 0.00822 0.00873 -2.98441 D61 -0.00829 -0.00027 0.00000 -0.00831 -0.00850 -0.01679 D62 1.80951 0.00019 0.00000 0.03732 0.03708 1.84659 D63 -0.03835 0.00036 0.00000 0.02304 0.02302 -0.01533 D64 2.94651 -0.00088 0.00000 0.00651 0.00579 2.95229 D65 0.42289 -0.00036 0.00000 0.01656 0.01566 0.43855 D66 2.08112 -0.00036 0.00000 0.01237 0.01100 2.09212 D67 -1.48629 -0.00016 0.00000 0.01127 0.01063 -1.47565 D68 -1.08272 0.00116 0.00000 0.02779 0.02848 -1.05424 D69 0.57551 0.00116 0.00000 0.02360 0.02382 0.59933 D70 -2.99190 0.00136 0.00000 0.02250 0.02345 -2.96844 D71 1.89985 -0.00010 0.00000 0.01120 0.01121 1.91106 D72 -2.72510 -0.00010 0.00000 0.00702 0.00655 -2.71856 D73 -0.00933 0.00010 0.00000 0.00591 0.00618 -0.00314 D74 -0.42804 -0.00006 0.00000 0.02191 0.02264 -0.40539 D75 -2.16280 0.00057 0.00000 0.01412 0.01551 -2.14729 D76 1.38341 0.00022 0.00000 0.01374 0.01440 1.39781 Item Value Threshold Converged? Maximum Force 0.008768 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.147618 0.001800 NO RMS Displacement 0.034775 0.001200 NO Predicted change in Energy=-6.080010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674269 -0.996306 0.620792 2 1 0 -0.865077 -1.702813 0.386583 3 1 0 -2.540802 -1.429210 1.139540 4 6 0 -1.409490 0.356341 0.718272 5 1 0 -0.375455 0.724313 0.636193 6 1 0 -2.084713 1.005793 1.296024 7 6 0 -2.585874 -1.431162 -1.258172 8 1 0 -1.614113 -1.252324 -1.741247 9 1 0 -2.849829 -2.489525 -1.129496 10 6 0 -3.568659 -0.464655 -1.240626 11 1 0 -4.622653 -0.763783 -1.121415 12 6 0 -3.254064 0.895159 -1.163080 13 1 0 -4.073312 1.613648 -1.000799 14 6 0 -1.943193 1.321430 -1.081142 15 1 0 -1.138969 0.779144 -1.602029 16 1 0 -1.715627 2.372961 -0.858079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099454 0.000000 3 H 1.098811 1.857379 0.000000 4 C 1.381761 2.155579 2.155348 0.000000 5 H 2.155849 2.488569 3.095116 1.100622 0.000000 6 H 2.152394 3.106629 2.482286 1.100687 1.853691 7 C 2.133220 2.395862 2.398137 2.912967 3.622242 8 H 2.376635 2.300360 3.031333 2.945999 3.330704 9 H 2.583631 2.618520 2.523547 3.686160 4.423679 10 C 2.708549 3.389719 2.766234 3.028750 3.890070 11 H 3.432538 4.156346 3.144649 3.868274 4.831387 12 C 3.042299 3.854630 3.348656 2.689287 3.398964 13 H 3.898310 4.818352 4.023509 3.410568 4.140628 14 C 2.888044 3.530241 3.585330 2.110481 2.400748 15 H 2.894772 3.192133 3.789218 2.373972 2.365502 16 H 3.679772 4.345636 4.373545 2.577859 2.597489 6 7 8 9 10 6 H 0.000000 7 C 3.565645 0.000000 8 H 3.813866 1.099848 0.000000 9 H 4.322707 1.098345 1.852539 0.000000 10 C 3.286169 1.378516 2.165939 2.151549 0.000000 11 H 3.926391 2.147688 3.110334 2.474097 1.102085 12 C 2.725218 2.422248 2.763222 3.408903 1.397883 13 H 3.098291 3.398467 3.848340 4.283632 2.152101 14 C 2.402202 2.832162 2.677358 3.917615 2.420264 15 H 3.056880 2.664062 2.090934 3.719479 2.753369 16 H 2.577893 3.922850 3.732691 5.000385 3.410592 11 12 13 14 15 11 H 0.000000 12 C 2.151014 0.000000 13 H 2.443052 1.101694 0.000000 14 C 3.395474 1.380871 2.151570 0.000000 15 H 3.840269 2.163276 3.109380 1.100988 0.000000 16 H 4.284776 2.154928 2.481049 1.098754 1.851013 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 -1.430472 -0.746960 -0.234359 2 1 0 -1.934039 -1.295994 0.574208 3 1 0 -1.265386 -1.318009 -1.158499 4 6 0 -1.471869 0.633777 -0.267756 5 1 0 -2.071086 1.186678 0.471573 6 1 0 -1.312289 1.163083 -1.219533 7 6 0 0.458343 -1.405891 0.506462 8 1 0 0.155857 -1.063317 1.506867 9 1 0 0.385260 -2.490280 0.347967 10 6 0 1.275249 -0.641257 -0.298713 11 1 0 1.872744 -1.129129 -1.085843 12 6 0 1.214624 0.755234 -0.284022 13 1 0 1.777785 1.311815 -1.050048 14 6 0 0.317410 1.422694 0.526106 15 1 0 0.045223 1.024669 1.515886 16 1 0 0.166227 2.504906 0.411121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638792 3.8763681 2.4629513 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 142.2597905934 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 0.001811 -0.000979 -0.031411 Ang= 3.61 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) = 0.111815092285 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000566075 0.000054473 -0.000170326 2 1 0.000581358 -0.000104511 0.000691504 3 1 -0.000521624 -0.000002930 -0.000071396 4 6 0.000752586 0.000124007 0.002946424 5 1 -0.000386519 -0.000008762 -0.001959016 6 1 0.000095117 -0.000256650 0.000001710 7 6 0.000997680 -0.000814948 0.000464036 8 1 0.000416993 0.000003236 -0.000162499 9 1 -0.000147268 -0.000326807 -0.000431309 10 6 -0.002311857 0.000385441 -0.000736625 11 1 -0.000170854 0.000081168 0.000002710 12 6 -0.000840536 0.000795918 -0.000522907 13 1 -0.000032539 0.000019139 0.000268847 14 6 0.000635825 0.000158577 -0.001544253 15 1 0.000601204 -0.000034267 0.000593495 16 1 -0.000235642 -0.000073083 0.000629606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946424 RMS 0.000776164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752177 RMS 0.000271729 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 27 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 --- -0.02660 0.00040 0.00751 0.00803 0.00997 Eigenvalues --- 0.01332 0.01572 0.01629 0.01725 0.01953 Eigenvalues --- 0.02251 0.02381 0.02417 0.02813 0.03054 Eigenvalues --- 0.03437 0.03803 0.03993 0.04190 0.04475 Eigenvalues --- 0.04915 0.05453 0.05735 0.06224 0.07535 Eigenvalues --- 0.08672 0.10166 0.10624 0.27901 0.31344 Eigenvalues --- 0.31560 0.33363 0.35073 0.35882 0.36601 Eigenvalues --- 0.37246 0.37825 0.37971 0.45782 0.52680 Eigenvalues --- 0.58786 0.685661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 D52 1 0.44936 0.32712 0.28005 0.20545 0.20349 D50 D5 D6 D1 D10 1 0.18071 -0.17498 -0.17411 -0.14613 0.14592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00082 -0.01782 -0.00012 -0.02660 2 R2 -0.00558 -0.01597 0.00056 0.00040 3 R3 0.03248 -0.09967 -0.00002 0.00751 4 R4 -0.05223 0.44936 0.00001 0.00803 5 R5 0.18659 0.03897 -0.00030 0.00997 6 R6 0.39390 0.01227 -0.00024 0.01332 7 R7 0.00239 0.00168 0.00000 0.01572 8 R8 -0.01614 -0.02212 -0.00018 0.01629 9 R9 -0.01243 0.32712 -0.00023 0.01725 10 R10 0.19927 0.28005 0.00007 0.01953 11 R11 0.42166 0.14048 0.00015 0.02251 12 R12 0.00024 -0.01997 0.00005 0.02381 13 R13 -0.00044 -0.01129 0.00000 0.02417 14 R14 0.03996 -0.09242 -0.00043 0.02813 15 R15 -0.00335 0.00295 0.00058 0.03054 16 R16 -0.02551 0.05778 -0.00011 0.03437 17 R17 -0.00353 -0.00065 0.00025 0.03803 18 R18 0.02382 -0.05760 0.00041 0.03993 19 R19 0.00276 -0.00142 -0.00008 0.04190 20 R20 -0.00012 -0.00210 0.00037 0.04475 21 A1 -0.01251 -0.00505 0.00044 0.04915 22 A2 -0.01670 0.07201 -0.00032 0.05453 23 A3 0.07642 -0.11373 0.00019 0.05735 24 A4 -0.02159 0.01682 0.00082 0.06224 25 A5 0.07353 -0.08346 -0.00009 0.07535 26 A6 -0.02144 -0.01645 0.00106 0.08672 27 A7 -0.06017 0.09142 0.00037 0.10166 28 A8 -0.06236 0.09987 -0.00037 0.10624 29 A9 -0.02149 0.03815 0.00020 0.27901 30 A10 -0.02925 0.01877 0.00011 0.31344 31 A11 0.00530 -0.00720 0.00027 0.31560 32 A12 -0.01361 -0.05157 0.00021 0.33363 33 A13 0.07152 0.06321 0.00015 0.35073 34 A14 0.06793 -0.07804 0.00013 0.35882 35 A15 -0.04276 -0.06164 -0.00025 0.36601 36 A16 -0.07038 0.06273 -0.00005 0.37246 37 A17 0.04973 -0.09598 -0.00007 0.37825 38 A18 -0.06542 -0.05426 0.00010 0.37971 39 A19 0.12495 -0.05740 -0.00031 0.45782 40 A20 -0.00173 0.00113 0.00198 0.52680 41 A21 -0.03284 0.03514 0.00042 0.58786 42 A22 -0.00862 0.04028 0.00134 0.68566 43 A23 -0.03637 0.07721 0.000001000.00000 44 A24 -0.09776 0.08726 0.000001000.00000 45 A25 0.07064 -0.01506 0.000001000.00000 46 A26 -0.01261 -0.01274 0.000001000.00000 47 A27 -0.00506 -0.00100 0.000001000.00000 48 A28 -0.01738 0.02817 0.000001000.00000 49 A29 0.01692 -0.01820 0.000001000.00000 50 A30 -0.02735 -0.01392 0.000001000.00000 51 A31 0.08970 0.02852 0.000001000.00000 52 A32 -0.09939 0.00716 0.000001000.00000 53 A33 0.02196 -0.01729 0.000001000.00000 54 A34 -0.01012 0.01305 0.000001000.00000 55 A35 -0.01672 0.00693 0.000001000.00000 56 A36 0.11633 0.00401 0.000001000.00000 57 A37 0.05502 -0.08834 0.000001000.00000 58 A38 -0.04256 0.04654 0.000001000.00000 59 A39 -0.04084 0.00200 0.000001000.00000 60 A40 -0.01300 0.02227 0.000001000.00000 61 A41 -0.00101 -0.01085 0.000001000.00000 62 A42 -0.02884 0.07830 0.000001000.00000 63 D1 0.10253 -0.14613 0.000001000.00000 64 D2 -0.03388 0.07362 0.000001000.00000 65 D3 -0.09085 0.20545 0.000001000.00000 66 D4 0.04439 -0.02805 0.000001000.00000 67 D5 0.00942 -0.17498 0.000001000.00000 68 D6 0.16676 -0.17411 0.000001000.00000 69 D7 0.09248 -0.08048 0.000001000.00000 70 D8 -0.13153 0.05142 0.000001000.00000 71 D9 0.02581 0.05229 0.000001000.00000 72 D10 -0.04847 0.14592 0.000001000.00000 73 D11 -0.06410 -0.05651 0.000001000.00000 74 D12 0.09324 -0.05564 0.000001000.00000 75 D13 0.01896 0.03799 0.000001000.00000 76 D14 0.00742 -0.04387 0.000001000.00000 77 D15 0.01168 -0.06646 0.000001000.00000 78 D16 0.02434 -0.05996 0.000001000.00000 79 D17 0.02059 -0.03966 0.000001000.00000 80 D18 0.02485 -0.06226 0.000001000.00000 81 D19 0.03751 -0.05576 0.000001000.00000 82 D20 0.01726 -0.01812 0.000001000.00000 83 D21 0.02152 -0.04071 0.000001000.00000 84 D22 0.03418 -0.03421 0.000001000.00000 85 D23 0.04796 -0.11673 0.000001000.00000 86 D24 -0.04070 0.04280 0.000001000.00000 87 D25 -0.07455 0.03965 0.000001000.00000 88 D26 -0.03544 0.01050 0.000001000.00000 89 D27 0.07026 0.05212 0.000001000.00000 90 D28 -0.08341 0.06801 0.000001000.00000 91 D29 0.02391 0.00930 0.000001000.00000 92 D30 -0.06703 0.02268 0.000001000.00000 93 D31 0.08396 0.00137 0.000001000.00000 94 D32 -0.02565 -0.03029 0.000001000.00000 95 D33 -0.06494 -0.03872 0.000001000.00000 96 D34 -0.04276 -0.02582 0.000001000.00000 97 D35 -0.05072 0.00184 0.000001000.00000 98 D36 -0.05545 0.02911 0.000001000.00000 99 D37 -0.03327 0.04201 0.000001000.00000 100 D38 -0.04123 0.06967 0.000001000.00000 101 D39 -0.06431 -0.02295 0.000001000.00000 102 D40 -0.04213 -0.01005 0.000001000.00000 103 D41 -0.05009 0.01761 0.000001000.00000 104 D42 -0.06816 0.05394 0.000001000.00000 105 D43 0.02246 -0.04701 0.000001000.00000 106 D44 0.06620 -0.06048 0.000001000.00000 107 D45 0.01119 -0.06834 0.000001000.00000 108 D46 0.03162 0.10751 0.000001000.00000 109 D47 0.15739 -0.12110 0.000001000.00000 110 D48 -0.02959 0.00200 0.000001000.00000 111 D49 -0.06503 0.06054 0.000001000.00000 112 D50 -0.12557 0.18071 0.000001000.00000 113 D51 -0.16010 0.14496 0.000001000.00000 114 D52 -0.19554 0.20349 0.000001000.00000 115 D53 0.00573 -0.05172 0.000001000.00000 116 D54 -0.02880 -0.08748 0.000001000.00000 117 D55 -0.06424 -0.02894 0.000001000.00000 118 D56 0.01234 0.02536 0.000001000.00000 119 D57 -0.08552 0.00622 0.000001000.00000 120 D58 -0.11912 0.02447 0.000001000.00000 121 D59 0.13313 -0.06747 0.000001000.00000 122 D60 0.03528 -0.08662 0.000001000.00000 123 D61 0.00167 -0.06836 0.000001000.00000 124 D62 0.09605 -0.00807 0.000001000.00000 125 D63 -0.00180 -0.02722 0.000001000.00000 126 D64 -0.03541 -0.00896 0.000001000.00000 127 D65 -0.00544 -0.01438 0.000001000.00000 128 D66 0.12268 -0.11598 0.000001000.00000 129 D67 -0.02732 -0.08186 0.000001000.00000 130 D68 0.08881 0.00683 0.000001000.00000 131 D69 0.21693 -0.09477 0.000001000.00000 132 D70 0.06694 -0.06066 0.000001000.00000 133 D71 0.05856 0.02296 0.000001000.00000 134 D72 0.18668 -0.07864 0.000001000.00000 135 D73 0.03668 -0.04452 0.000001000.00000 136 D74 0.02633 0.02190 0.000001000.00000 137 D75 -0.13908 0.07054 0.000001000.00000 138 D76 0.00501 0.03079 0.000001000.00000 RFO step: Lambda0=5.246473377D-07 Lambda=-4.56189899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04724674 RMS(Int)= 0.00214487 Iteration 2 RMS(Cart)= 0.00195172 RMS(Int)= 0.00093307 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00093307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00032 0.00000 0.00156 0.00166 2.07933 R2 2.07645 0.00042 0.00000 0.00352 0.00450 2.08095 R3 2.61115 0.00014 0.00000 0.00434 0.00447 2.61562 R4 4.03120 0.00034 0.00000 -0.00302 -0.00500 4.02621 R5 4.34705 0.00022 0.00000 0.04366 0.04512 4.39217 R6 5.22742 0.00065 0.00000 -0.09830 -0.09867 5.12876 R7 2.07987 -0.00008 0.00000 -0.00253 -0.00175 2.07812 R8 2.08000 -0.00020 0.00000 0.00339 0.00447 2.08446 R9 3.98823 0.00052 0.00000 0.02057 0.01868 4.00691 R10 4.47015 -0.00040 0.00000 -0.09279 -0.09206 4.37809 R11 5.14992 0.00050 0.00000 0.09728 0.09761 5.24753 R12 2.07841 0.00050 0.00000 0.00399 0.00366 2.08207 R13 2.07557 0.00030 0.00000 0.00065 0.00065 2.07622 R14 2.60502 0.00175 0.00000 0.00181 0.00209 2.60711 R15 2.08264 0.00014 0.00000 -0.00008 -0.00008 2.08256 R16 2.64162 0.00073 0.00000 -0.00230 -0.00243 2.63919 R17 2.08190 0.00008 0.00000 -0.00033 -0.00033 2.08157 R18 2.60947 0.00089 0.00000 0.00381 0.00371 2.61317 R19 2.08056 0.00023 0.00000 -0.00068 -0.00063 2.07994 R20 2.07634 0.00001 0.00000 0.00013 0.00013 2.07647 A1 2.01287 0.00014 0.00000 0.00003 -0.00029 2.01257 A2 2.09792 -0.00012 0.00000 0.00212 0.00254 2.10046 A3 1.56669 0.00008 0.00000 -0.00956 -0.00909 1.55759 A4 2.09842 -0.00002 0.00000 0.00038 0.00079 2.09921 A5 1.56931 -0.00024 0.00000 0.01115 0.01211 1.58143 A6 1.92153 0.00018 0.00000 -0.00752 -0.01020 1.91132 A7 1.40154 -0.00004 0.00000 -0.02561 -0.02735 1.37419 A8 1.31754 0.00038 0.00000 0.03229 0.03105 1.34859 A9 2.09677 -0.00003 0.00000 -0.00280 -0.00203 2.09474 A10 2.09104 0.00001 0.00000 0.00420 0.00435 2.09538 A11 1.91669 0.00001 0.00000 0.00448 0.00216 1.91886 A12 2.00228 0.00021 0.00000 0.01032 0.00958 2.01186 A13 1.59191 -0.00031 0.00000 -0.01933 -0.01926 1.57265 A14 1.59338 -0.00009 0.00000 -0.01039 -0.00935 1.58404 A15 1.34392 0.00040 0.00000 0.05573 0.05467 1.39859 A16 1.33422 0.00033 0.00000 -0.02766 -0.02901 1.30521 A17 1.54695 -0.00016 0.00000 -0.00564 -0.00590 1.54105 A18 1.76801 0.00021 0.00000 0.01265 0.01239 1.78039 A19 1.72190 0.00002 0.00000 -0.01090 -0.01142 1.71048 A20 2.00476 -0.00004 0.00000 -0.00041 -0.00056 2.00420 A21 2.11939 0.00017 0.00000 0.00123 0.00147 2.12086 A22 2.09760 -0.00015 0.00000 0.00082 0.00110 2.09871 A23 1.41980 0.00012 0.00000 -0.03032 -0.03117 1.38863 A24 1.04901 -0.00020 0.00000 0.04021 0.04038 1.08940 A25 1.73924 0.00016 0.00000 -0.01369 -0.01267 1.72657 A26 1.78016 -0.00012 0.00000 -0.02994 -0.03245 1.74771 A27 2.08621 0.00023 0.00000 -0.00039 -0.00003 2.08618 A28 2.12033 -0.00038 0.00000 0.00040 -0.00050 2.11983 A29 2.06378 0.00013 0.00000 -0.00090 -0.00054 2.06324 A30 1.75800 -0.00002 0.00000 0.03801 0.03576 1.79377 A31 1.73117 0.00003 0.00000 0.00019 0.00131 1.73248 A32 1.07764 -0.00010 0.00000 -0.03187 -0.03175 1.04589 A33 2.06602 -0.00002 0.00000 0.00394 0.00430 2.07032 A34 2.11440 -0.00005 0.00000 -0.00802 -0.00868 2.10572 A35 2.08963 0.00005 0.00000 0.00563 0.00574 2.09536 A36 1.72085 0.00005 0.00000 0.00644 0.00604 1.72689 A37 1.56422 -0.00008 0.00000 0.00608 0.00578 1.57000 A38 1.78458 -0.00022 0.00000 -0.03025 -0.03066 1.75392 A39 2.10983 0.00029 0.00000 0.01088 0.01067 2.12050 A40 2.09913 -0.00024 0.00000 -0.00804 -0.00786 2.09127 A41 1.99999 0.00006 0.00000 0.00483 0.00499 2.00498 A42 1.36896 0.00008 0.00000 0.03227 0.03140 1.40036 D1 1.94917 -0.00018 0.00000 0.03886 0.03833 1.98750 D2 -1.59508 -0.00017 0.00000 0.04546 0.04642 -1.54866 D3 -2.07331 -0.00018 0.00000 0.01487 0.01599 -2.05732 D4 1.47106 -0.00016 0.00000 0.00784 0.00748 1.47854 D5 -0.07956 0.00057 0.00000 0.12159 0.12128 0.04171 D6 -2.74745 0.00007 0.00000 0.09086 0.08933 -2.65812 D7 1.72862 0.00017 0.00000 0.09878 0.09744 1.82606 D8 2.63964 0.00061 0.00000 0.12846 0.12954 2.76918 D9 -0.02825 0.00011 0.00000 0.09773 0.09759 0.06934 D10 -1.83536 0.00022 0.00000 0.10565 0.10570 -1.72967 D11 -1.85978 0.00041 0.00000 0.13763 0.13829 -1.72149 D12 1.75552 -0.00009 0.00000 0.10690 0.10634 1.86186 D13 -0.05159 0.00002 0.00000 0.11482 0.11445 0.06286 D14 -0.87676 0.00006 0.00000 -0.09757 -0.09752 -0.97428 D15 1.13205 0.00000 0.00000 -0.09832 -0.09853 1.03351 D16 -2.99912 -0.00009 0.00000 -0.09717 -0.09742 -3.09654 D17 -2.88964 -0.00009 0.00000 -0.09757 -0.09713 -2.98677 D18 -0.88083 -0.00014 0.00000 -0.09832 -0.09814 -0.97897 D19 1.27119 -0.00023 0.00000 -0.09717 -0.09703 1.17416 D20 1.25755 0.00001 0.00000 -0.10107 -0.10080 1.15676 D21 -3.01682 -0.00005 0.00000 -0.10182 -0.10181 -3.11863 D22 -0.86481 -0.00014 0.00000 -0.10067 -0.10070 -0.96550 D23 -0.82017 0.00003 0.00000 -0.08492 -0.08391 -0.90408 D24 1.05097 -0.00017 0.00000 -0.07296 -0.07309 0.97788 D25 3.12122 0.00003 0.00000 -0.07054 -0.07094 3.05029 D26 -1.03622 0.00019 0.00000 -0.08631 -0.08576 -1.12198 D27 1.57912 -0.00017 0.00000 0.01981 0.01904 1.59816 D28 -2.01337 0.00025 0.00000 0.04770 0.04836 -1.96501 D29 -0.40797 0.00002 0.00000 0.02772 0.02928 -0.37869 D30 -1.48876 0.00007 0.00000 0.01255 0.01302 -1.47574 D31 2.10213 -0.00035 0.00000 -0.01328 -0.01454 2.08759 D32 0.49767 0.00003 0.00000 0.01242 0.01082 0.50850 D33 0.95278 0.00023 0.00000 -0.08389 -0.08401 0.86878 D34 -1.16271 -0.00006 0.00000 -0.09652 -0.09643 -1.25913 D35 3.11137 -0.00008 0.00000 -0.10007 -0.10003 3.01134 D36 3.09567 0.00006 0.00000 -0.09435 -0.09409 3.00158 D37 0.98018 -0.00022 0.00000 -0.10698 -0.10651 0.87367 D38 -1.02893 -0.00025 0.00000 -0.11053 -0.11011 -1.13904 D39 -1.18449 0.00026 0.00000 -0.08504 -0.08519 -1.26968 D40 2.98321 -0.00003 0.00000 -0.09767 -0.09761 2.88560 D41 0.97410 -0.00006 0.00000 -0.10122 -0.10121 0.87288 D42 0.88847 -0.00004 0.00000 -0.07979 -0.08078 0.80769 D43 1.11387 0.00011 0.00000 -0.09060 -0.09106 1.02280 D44 -3.05096 0.00009 0.00000 -0.07477 -0.07454 -3.12551 D45 -0.97572 0.00015 0.00000 -0.06488 -0.06466 -1.04038 D46 -1.39648 -0.00014 0.00000 0.01930 0.01794 -1.37853 D47 2.11414 -0.00005 0.00000 0.01443 0.01189 2.12603 D48 -1.92030 0.00000 0.00000 0.00832 0.00850 -1.91179 D49 1.04662 -0.00012 0.00000 0.00225 0.00138 1.04799 D50 -2.08876 0.00009 0.00000 0.02913 0.03108 -2.05768 D51 2.72726 0.00015 0.00000 0.02156 0.02233 2.74959 D52 -0.58901 0.00003 0.00000 0.01550 0.01520 -0.57381 D53 1.44112 0.00016 0.00000 0.02424 0.02504 1.46616 D54 -0.02605 0.00022 0.00000 0.01668 0.01629 -0.00976 D55 2.94086 0.00010 0.00000 0.01061 0.00916 2.95003 D56 -0.03804 -0.00003 0.00000 0.09090 0.09121 0.05317 D57 -1.89995 -0.00004 0.00000 0.06566 0.06527 -1.83468 D58 1.06767 -0.00016 0.00000 0.07637 0.07500 1.14266 D59 -1.12249 0.00025 0.00000 0.06104 0.06272 -1.05977 D60 -2.98441 0.00024 0.00000 0.03581 0.03679 -2.94762 D61 -0.01679 0.00012 0.00000 0.04651 0.04651 0.02973 D62 1.84659 0.00014 0.00000 0.05510 0.05574 1.90233 D63 -0.01533 0.00013 0.00000 0.02987 0.02981 0.01448 D64 2.95229 0.00001 0.00000 0.04057 0.03953 2.99182 D65 0.43855 -0.00011 0.00000 0.01627 0.01519 0.45374 D66 2.09212 -0.00012 0.00000 0.02959 0.02804 2.12017 D67 -1.47565 0.00021 0.00000 0.05167 0.05109 -1.42456 D68 -1.05424 -0.00004 0.00000 -0.01747 -0.01667 -1.07092 D69 0.59933 -0.00005 0.00000 -0.00414 -0.00382 0.59551 D70 -2.96844 0.00028 0.00000 0.01793 0.01923 -2.94922 D71 1.91106 -0.00017 0.00000 -0.00681 -0.00698 1.90408 D72 -2.71856 -0.00018 0.00000 0.00651 0.00587 -2.71269 D73 -0.00314 0.00015 0.00000 0.02858 0.02892 0.02577 D74 -0.40539 0.00005 0.00000 0.02505 0.02717 -0.37822 D75 -2.14729 0.00001 0.00000 0.01279 0.01542 -2.13187 D76 1.39781 -0.00022 0.00000 -0.00502 -0.00351 1.39430 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.199806 0.001800 NO RMS Displacement 0.047256 0.001200 NO Predicted change in Energy=-3.216231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716317 -0.990110 0.644245 2 1 0 -0.945226 -1.753929 0.463321 3 1 0 -2.629989 -1.351943 1.141139 4 6 0 -1.373233 0.349489 0.704086 5 1 0 -0.332204 0.659045 0.531566 6 1 0 -1.978981 1.048622 1.304922 7 6 0 -2.555202 -1.425190 -1.265291 8 1 0 -1.569198 -1.215045 -1.709775 9 1 0 -2.800323 -2.491907 -1.169623 10 6 0 -3.558218 -0.477982 -1.254794 11 1 0 -4.607957 -0.799509 -1.159065 12 6 0 -3.272595 0.884823 -1.146762 13 1 0 -4.102017 1.584310 -0.956694 14 6 0 -1.964274 1.327881 -1.081792 15 1 0 -1.156471 0.817266 -1.627842 16 1 0 -1.753894 2.373192 -0.816322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100334 0.000000 3 H 1.101192 1.859962 0.000000 4 C 1.384129 2.159982 2.159936 0.000000 5 H 2.155963 2.490561 3.113754 1.099695 0.000000 6 H 2.159147 3.103423 2.492659 1.103051 1.860570 7 C 2.130576 2.384993 2.408706 2.902583 3.537578 8 H 2.369315 2.324238 3.044952 2.883210 3.172693 9 H 2.592408 2.579244 2.582277 3.690650 4.349040 10 C 2.694667 3.377527 2.714022 3.048948 3.858896 11 H 3.413187 4.118089 3.083582 3.905762 4.823658 12 C 3.024084 3.869371 3.263519 2.705513 3.393179 13 H 3.857747 4.808909 3.897352 3.424797 4.157225 14 C 2.900650 3.594911 3.544863 2.120364 2.390381 15 H 2.956757 3.320937 3.813656 2.388240 2.316785 16 H 3.666943 4.395971 4.298352 2.559672 2.603134 6 7 8 9 10 6 H 0.000000 7 C 3.613554 0.000000 8 H 3.792164 1.101785 0.000000 9 H 4.396967 1.098690 1.854132 0.000000 10 C 3.372930 1.379621 2.169440 2.153498 0.000000 11 H 4.049486 2.148619 3.116088 2.476260 1.102041 12 C 2.776873 2.421748 2.761882 3.409673 1.396599 13 H 3.147880 3.397787 3.849505 4.284307 2.153515 14 C 2.403041 2.821749 2.648947 3.911198 2.414897 15 H 3.054693 2.667677 2.075414 3.723282 2.754128 16 H 2.510941 3.907862 3.702407 4.988890 3.402505 11 12 13 14 15 11 H 0.000000 12 C 2.149493 0.000000 13 H 2.445306 1.101520 0.000000 14 C 3.394233 1.382832 2.156698 0.000000 15 H 3.840113 2.171171 3.116895 1.100656 0.000000 16 H 4.281260 2.151950 2.481073 1.098823 1.853749 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 -1.402299 -0.774043 -0.279513 2 1 0 -1.912608 -1.396366 0.470843 3 1 0 -1.169737 -1.278645 -1.230257 4 6 0 -1.500464 0.605621 -0.227520 5 1 0 -2.058000 1.087142 0.588948 6 1 0 -1.410767 1.201089 -1.151692 7 6 0 0.471639 -1.385071 0.529409 8 1 0 0.131226 -1.016300 1.510254 9 1 0 0.428907 -2.476022 0.406441 10 6 0 1.288275 -0.625623 -0.282810 11 1 0 1.904572 -1.121946 -1.049841 12 6 0 1.198991 0.767899 -0.307575 13 1 0 1.734525 1.316961 -1.098196 14 6 0 0.306207 1.431780 0.513657 15 1 0 0.063275 1.057979 1.519987 16 1 0 0.114514 2.502732 0.359622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3677737 3.8682621 2.4682403 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 142.2594917415 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000565 -0.000382 -0.008954 Ang= 1.03 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) = 0.111869629812 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000973396 0.003023582 0.001385241 2 1 -0.000133324 0.000520453 -0.000097137 3 1 0.001585438 0.000658940 0.000371019 4 6 -0.001425514 -0.003796770 0.002282813 5 1 0.000345457 -0.000179354 0.000609331 6 1 0.000849678 -0.001438564 -0.001971165 7 6 0.000481897 0.000136707 -0.001027515 8 1 -0.000926132 -0.000500493 -0.000122338 9 1 -0.000095727 0.000147906 -0.000121981 10 6 -0.002596118 -0.002945740 -0.000339182 11 1 -0.000165045 -0.000186932 0.000059006 12 6 0.004068979 0.002406557 -0.001868196 13 1 0.000356436 -0.000017594 0.000196819 14 6 -0.003343283 0.002015961 0.000505014 15 1 -0.000209659 -0.000216796 0.000819988 16 1 0.000233518 0.000372137 -0.000681717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068979 RMS 0.001480754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343038 RMS 0.000575324 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 26 27 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 --- -0.02946 0.00131 0.00760 0.00812 0.01088 Eigenvalues --- 0.01289 0.01490 0.01692 0.01724 0.02010 Eigenvalues --- 0.02231 0.02336 0.02441 0.02791 0.02963 Eigenvalues --- 0.03423 0.03834 0.03963 0.04202 0.04515 Eigenvalues --- 0.04830 0.05391 0.05748 0.05944 0.07632 Eigenvalues --- 0.08338 0.10182 0.10692 0.28196 0.31350 Eigenvalues --- 0.31589 0.33708 0.35224 0.36093 0.36646 Eigenvalues --- 0.37260 0.37903 0.38012 0.46078 0.52756 Eigenvalues --- 0.59132 0.688171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 R11 1 0.47093 0.33317 0.23877 0.20669 0.19535 D52 D50 D10 D1 D6 1 0.18498 0.18451 0.16332 -0.15962 -0.14208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00018 -0.01662 0.00211 -0.02946 2 R2 -0.00381 -0.01611 -0.00039 0.00131 3 R3 0.03271 -0.10394 0.00025 0.00760 4 R4 -0.05427 0.47093 -0.00002 0.00812 5 R5 0.19238 0.05130 0.00113 0.01088 6 R6 0.36251 0.03704 -0.00002 0.01289 7 R7 0.00116 0.00291 -0.00051 0.01490 8 R8 -0.01605 -0.02424 -0.00031 0.01692 9 R9 -0.00941 0.33317 0.00078 0.01724 10 R10 0.17319 0.23877 -0.00087 0.02010 11 R11 0.43534 0.19535 -0.00046 0.02231 12 R12 0.00143 -0.01909 0.00037 0.02336 13 R13 -0.00030 -0.01083 0.00064 0.02441 14 R14 0.03948 -0.09175 0.00001 0.02791 15 R15 -0.00336 0.00333 -0.00021 0.02963 16 R16 -0.02491 0.06190 0.00008 0.03423 17 R17 -0.00359 -0.00186 0.00076 0.03834 18 R18 0.02480 -0.05798 0.00009 0.03963 19 R19 0.00223 -0.00209 -0.00021 0.04202 20 R20 -0.00012 -0.00169 0.00087 0.04515 21 A1 -0.01204 -0.00382 0.00038 0.04830 22 A2 -0.01561 0.06290 -0.00028 0.05391 23 A3 0.07284 -0.10633 0.00010 0.05748 24 A4 -0.02042 0.02648 0.00064 0.05944 25 A5 0.07393 -0.09274 -0.00162 0.07632 26 A6 -0.02252 -0.02254 -0.00070 0.08338 27 A7 -0.06418 0.08607 0.00054 0.10182 28 A8 -0.05494 0.10701 -0.00108 0.10692 29 A9 -0.01956 0.03357 -0.00073 0.28196 30 A10 -0.02732 0.02247 -0.00096 0.31350 31 A11 0.00397 -0.00779 -0.00036 0.31589 32 A12 -0.00920 -0.05006 0.00128 0.33708 33 A13 0.06519 0.04269 -0.00030 0.35224 34 A14 0.06572 -0.05886 -0.00189 0.36093 35 A15 -0.03106 -0.03957 -0.00128 0.36646 36 A16 -0.07620 0.04187 -0.00063 0.37260 37 A17 0.04823 -0.10435 0.00013 0.37903 38 A18 -0.06060 -0.05457 -0.00076 0.38012 39 A19 0.11838 -0.04856 -0.00414 0.46078 40 A20 -0.00162 0.00193 -0.00015 0.52756 41 A21 -0.02997 0.03991 -0.00190 0.59132 42 A22 -0.00961 0.03358 0.00053 0.68817 43 A23 -0.04247 0.08650 0.000001000.00000 44 A24 -0.08769 0.08196 0.000001000.00000 45 A25 0.06880 -0.00574 0.000001000.00000 46 A26 -0.01937 -0.02788 0.000001000.00000 47 A27 -0.00692 0.00004 0.000001000.00000 48 A28 -0.01485 0.02971 0.000001000.00000 49 A29 0.01590 -0.02261 0.000001000.00000 50 A30 -0.02151 -0.00319 0.000001000.00000 51 A31 0.08822 0.03340 0.000001000.00000 52 A32 -0.10427 0.00257 0.000001000.00000 53 A33 0.02298 -0.01119 0.000001000.00000 54 A34 -0.01198 0.00519 0.000001000.00000 55 A35 -0.01512 0.01087 0.000001000.00000 56 A36 0.11524 0.00583 0.000001000.00000 57 A37 0.05433 -0.08646 0.000001000.00000 58 A38 -0.04868 0.04083 0.000001000.00000 59 A39 -0.03901 0.00156 0.000001000.00000 60 A40 -0.01100 0.02275 0.000001000.00000 61 A41 0.00107 -0.01035 0.000001000.00000 62 A42 -0.02146 0.08240 0.000001000.00000 63 D1 0.10886 -0.15962 0.000001000.00000 64 D2 -0.02308 0.07233 0.000001000.00000 65 D3 -0.08588 0.20669 0.000001000.00000 66 D4 0.04479 -0.03395 0.000001000.00000 67 D5 0.04050 -0.13904 0.000001000.00000 68 D6 0.18717 -0.14208 0.000001000.00000 69 D7 0.11541 -0.07392 0.000001000.00000 70 D8 -0.09603 0.09820 0.000001000.00000 71 D9 0.05064 0.09516 0.000001000.00000 72 D10 -0.02113 0.16332 0.000001000.00000 73 D11 -0.02831 -0.02076 0.000001000.00000 74 D12 0.11835 -0.02380 0.000001000.00000 75 D13 0.04659 0.04436 0.000001000.00000 76 D14 -0.01725 -0.03761 0.000001000.00000 77 D15 -0.01229 -0.06231 0.000001000.00000 78 D16 -0.00013 -0.06015 0.000001000.00000 79 D17 -0.00491 -0.03410 0.000001000.00000 80 D18 0.00005 -0.05880 0.000001000.00000 81 D19 0.01222 -0.05664 0.000001000.00000 82 D20 -0.00891 -0.01788 0.000001000.00000 83 D21 -0.00395 -0.04257 0.000001000.00000 84 D22 0.00821 -0.04041 0.000001000.00000 85 D23 0.02867 -0.11849 0.000001000.00000 86 D24 -0.05677 0.03984 0.000001000.00000 87 D25 -0.09027 0.03401 0.000001000.00000 88 D26 -0.05827 0.00029 0.000001000.00000 89 D27 0.07437 0.03798 0.000001000.00000 90 D28 -0.06986 0.05729 0.000001000.00000 91 D29 0.03352 0.01190 0.000001000.00000 92 D30 -0.06370 0.00791 0.000001000.00000 93 D31 0.07857 -0.01428 0.000001000.00000 94 D32 -0.02441 -0.03284 0.000001000.00000 95 D33 -0.08723 -0.04446 0.000001000.00000 96 D34 -0.06880 -0.03062 0.000001000.00000 97 D35 -0.07678 -0.00591 0.000001000.00000 98 D36 -0.07958 0.00864 0.000001000.00000 99 D37 -0.06114 0.02248 0.000001000.00000 100 D38 -0.06912 0.04719 0.000001000.00000 101 D39 -0.08722 -0.04125 0.000001000.00000 102 D40 -0.06878 -0.02741 0.000001000.00000 103 D41 -0.07677 -0.00270 0.000001000.00000 104 D42 -0.08792 0.04181 0.000001000.00000 105 D43 -0.00340 -0.07037 0.000001000.00000 106 D44 0.04695 -0.07111 0.000001000.00000 107 D45 -0.00662 -0.07795 0.000001000.00000 108 D46 0.03433 0.10390 0.000001000.00000 109 D47 0.15678 -0.12384 0.000001000.00000 110 D48 -0.02786 -0.00580 0.000001000.00000 111 D49 -0.06415 0.03796 0.000001000.00000 112 D50 -0.11514 0.18451 0.000001000.00000 113 D51 -0.15342 0.14121 0.000001000.00000 114 D52 -0.18970 0.18498 0.000001000.00000 115 D53 0.01252 -0.04904 0.000001000.00000 116 D54 -0.02576 -0.09235 0.000001000.00000 117 D55 -0.06205 -0.04858 0.000001000.00000 118 D56 0.03244 0.03922 0.000001000.00000 119 D57 -0.07025 0.00543 0.000001000.00000 120 D58 -0.10008 0.04018 0.000001000.00000 121 D59 0.14561 -0.03764 0.000001000.00000 122 D60 0.04292 -0.07142 0.000001000.00000 123 D61 0.01309 -0.03668 0.000001000.00000 124 D62 0.10754 0.00777 0.000001000.00000 125 D63 0.00484 -0.02602 0.000001000.00000 126 D64 -0.02498 0.00873 0.000001000.00000 127 D65 -0.00198 -0.01793 0.000001000.00000 128 D66 0.12703 -0.11703 0.000001000.00000 129 D67 -0.01463 -0.07877 0.000001000.00000 130 D68 0.08360 -0.01219 0.000001000.00000 131 D69 0.21260 -0.11129 0.000001000.00000 132 D70 0.07095 -0.07303 0.000001000.00000 133 D71 0.05691 0.02098 0.000001000.00000 134 D72 0.18592 -0.07812 0.000001000.00000 135 D73 0.04427 -0.03986 0.000001000.00000 136 D74 0.03442 0.01930 0.000001000.00000 137 D75 -0.13080 0.06612 0.000001000.00000 138 D76 0.00638 0.02259 0.000001000.00000 RFO step: Lambda0=1.500422598D-04 Lambda=-5.00845764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01975932 RMS(Int)= 0.00038018 Iteration 2 RMS(Cart)= 0.00034196 RMS(Int)= 0.00017093 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07933 -0.00040 0.00000 0.00030 0.00034 2.07967 R2 2.08095 -0.00094 0.00000 -0.00337 -0.00322 2.07773 R3 2.61562 -0.00334 0.00000 -0.00299 -0.00300 2.61262 R4 4.02621 0.00119 0.00000 -0.02172 -0.02210 4.00411 R5 4.39217 0.00033 0.00000 -0.00510 -0.00481 4.38736 R6 5.12876 0.00067 0.00000 0.05729 0.05715 5.18591 R7 2.07812 0.00008 0.00000 0.00060 0.00070 2.07882 R8 2.08446 -0.00186 0.00000 -0.00700 -0.00683 2.07764 R9 4.00691 0.00123 0.00000 -0.00353 -0.00369 4.00322 R10 4.37809 0.00027 0.00000 0.01475 0.01483 4.39292 R11 5.24753 -0.00038 0.00000 -0.03150 -0.03140 5.21613 R12 2.08207 -0.00075 0.00000 -0.00111 -0.00118 2.08089 R13 2.07622 -0.00013 0.00000 0.00036 0.00036 2.07658 R14 2.60711 -0.00012 0.00000 0.00334 0.00343 2.61054 R15 2.08256 0.00022 0.00000 -0.00044 -0.00044 2.08212 R16 2.63919 0.00266 0.00000 0.00190 0.00191 2.64110 R17 2.08157 -0.00025 0.00000 0.00064 0.00064 2.08221 R18 2.61317 -0.00193 0.00000 -0.00340 -0.00351 2.60966 R19 2.07994 -0.00020 0.00000 0.00050 0.00047 2.08041 R20 2.07647 0.00023 0.00000 -0.00042 -0.00042 2.07605 A1 2.01257 0.00026 0.00000 -0.00029 -0.00049 2.01208 A2 2.10046 -0.00005 0.00000 -0.00319 -0.00325 2.09722 A3 1.55759 -0.00024 0.00000 0.01077 0.01090 1.56849 A4 2.09921 -0.00033 0.00000 -0.00618 -0.00617 2.09304 A5 1.58143 0.00004 0.00000 0.00357 0.00376 1.58519 A6 1.91132 0.00054 0.00000 0.01010 0.00959 1.92091 A7 1.37419 0.00029 0.00000 0.00408 0.00376 1.37794 A8 1.34859 0.00030 0.00000 -0.01969 -0.01991 1.32868 A9 2.09474 -0.00013 0.00000 0.00046 0.00062 2.09536 A10 2.09538 0.00014 0.00000 0.00114 0.00108 2.09646 A11 1.91886 0.00037 0.00000 0.00022 -0.00012 1.91873 A12 2.01186 -0.00006 0.00000 -0.00360 -0.00362 2.00824 A13 1.57265 0.00008 0.00000 0.00640 0.00634 1.57899 A14 1.58404 -0.00036 0.00000 -0.00247 -0.00226 1.58178 A15 1.39859 -0.00012 0.00000 -0.01915 -0.01929 1.37930 A16 1.30521 0.00038 0.00000 0.01301 0.01277 1.31798 A17 1.54105 0.00002 0.00000 0.01252 0.01255 1.55360 A18 1.78039 0.00004 0.00000 -0.00317 -0.00320 1.77719 A19 1.71048 0.00005 0.00000 0.01387 0.01379 1.72428 A20 2.00420 -0.00003 0.00000 0.00036 0.00023 2.00444 A21 2.12086 0.00013 0.00000 -0.00760 -0.00775 2.11311 A22 2.09871 -0.00014 0.00000 -0.00152 -0.00151 2.09720 A23 1.38863 0.00017 0.00000 0.00287 0.00269 1.39132 A24 1.08940 0.00005 0.00000 -0.02452 -0.02443 1.06496 A25 1.72657 0.00045 0.00000 0.01393 0.01406 1.74063 A26 1.74771 -0.00091 0.00000 0.01321 0.01265 1.76036 A27 2.08618 0.00026 0.00000 0.00266 0.00283 2.08901 A28 2.11983 -0.00086 0.00000 -0.00407 -0.00433 2.11550 A29 2.06324 0.00056 0.00000 0.00209 0.00215 2.06539 A30 1.79377 -0.00060 0.00000 -0.01552 -0.01583 1.77794 A31 1.73248 0.00015 0.00000 0.00475 0.00493 1.73741 A32 1.04589 -0.00004 0.00000 0.00625 0.00635 1.05224 A33 2.07032 -0.00007 0.00000 -0.00540 -0.00529 2.06503 A34 2.10572 0.00056 0.00000 0.01237 0.01219 2.11791 A35 2.09536 -0.00057 0.00000 -0.00808 -0.00806 2.08730 A36 1.72689 0.00017 0.00000 0.00106 0.00092 1.72780 A37 1.57000 -0.00053 0.00000 -0.01181 -0.01187 1.55814 A38 1.75392 0.00029 0.00000 0.01698 0.01691 1.77083 A39 2.12050 -0.00019 0.00000 -0.00816 -0.00822 2.11228 A40 2.09127 0.00023 0.00000 0.00760 0.00758 2.09885 A41 2.00498 -0.00003 0.00000 -0.00224 -0.00217 2.00281 A42 1.40036 0.00056 0.00000 -0.00220 -0.00234 1.39803 D1 1.98750 -0.00033 0.00000 -0.00146 -0.00151 1.98599 D2 -1.54866 -0.00073 0.00000 -0.02846 -0.02824 -1.57691 D3 -2.05732 0.00044 0.00000 -0.01893 -0.01882 -2.07614 D4 1.47854 0.00077 0.00000 0.00733 0.00714 1.48568 D5 0.04171 -0.00020 0.00000 -0.03440 -0.03452 0.00719 D6 -2.65812 -0.00004 0.00000 -0.02837 -0.02871 -2.68683 D7 1.82606 0.00009 0.00000 -0.02598 -0.02632 1.79973 D8 2.76918 -0.00048 0.00000 -0.06138 -0.06118 2.70799 D9 0.06934 -0.00032 0.00000 -0.05535 -0.05537 0.01397 D10 -1.72967 -0.00019 0.00000 -0.05296 -0.05298 -1.78265 D11 -1.72149 -0.00023 0.00000 -0.05310 -0.05305 -1.77453 D12 1.86186 -0.00007 0.00000 -0.04707 -0.04723 1.81463 D13 0.06286 0.00006 0.00000 -0.04468 -0.04484 0.01801 D14 -0.97428 0.00013 0.00000 0.03574 0.03580 -0.93848 D15 1.03351 0.00012 0.00000 0.03866 0.03860 1.07211 D16 -3.09654 0.00000 0.00000 0.04087 0.04080 -3.05574 D17 -2.98677 -0.00013 0.00000 0.03601 0.03620 -2.95057 D18 -0.97897 -0.00015 0.00000 0.03893 0.03899 -0.93999 D19 1.17416 -0.00027 0.00000 0.04114 0.04119 1.21535 D20 1.15676 0.00009 0.00000 0.03879 0.03895 1.19570 D21 -3.11863 0.00007 0.00000 0.04171 0.04174 -3.07689 D22 -0.96550 -0.00005 0.00000 0.04393 0.04394 -0.92156 D23 -0.90408 -0.00005 0.00000 0.03727 0.03733 -0.86675 D24 0.97788 -0.00007 0.00000 0.02365 0.02352 1.00140 D25 3.05029 0.00000 0.00000 0.02220 0.02201 3.07230 D26 -1.12198 0.00046 0.00000 0.03246 0.03259 -1.08938 D27 1.59816 0.00051 0.00000 -0.00805 -0.00825 1.58991 D28 -1.96501 0.00041 0.00000 -0.01272 -0.01271 -1.97772 D29 -0.37869 0.00005 0.00000 -0.01246 -0.01227 -0.39096 D30 -1.47574 -0.00064 0.00000 -0.00247 -0.00225 -1.47799 D31 2.08759 -0.00047 0.00000 0.00238 0.00234 2.08993 D32 0.50850 -0.00039 0.00000 -0.00347 -0.00354 0.50495 D33 0.86878 -0.00024 0.00000 0.02348 0.02337 0.89215 D34 -1.25913 0.00004 0.00000 0.03386 0.03379 -1.22534 D35 3.01134 0.00015 0.00000 0.03710 0.03710 3.04843 D36 3.00158 -0.00026 0.00000 0.02678 0.02676 3.02834 D37 0.87367 0.00002 0.00000 0.03717 0.03718 0.91085 D38 -1.13904 0.00013 0.00000 0.04040 0.04048 -1.09856 D39 -1.26968 -0.00032 0.00000 0.02326 0.02322 -1.24646 D40 2.88560 -0.00005 0.00000 0.03365 0.03364 2.91923 D41 0.87288 0.00006 0.00000 0.03688 0.03694 0.90982 D42 0.80769 0.00019 0.00000 0.03196 0.03186 0.83955 D43 1.02280 0.00033 0.00000 0.03831 0.03818 1.06098 D44 -3.12551 0.00010 0.00000 0.02903 0.02901 -3.09649 D45 -1.04038 -0.00065 0.00000 0.01602 0.01604 -1.02434 D46 -1.37853 -0.00022 0.00000 -0.01252 -0.01281 -1.39134 D47 2.12603 -0.00010 0.00000 0.01340 0.01284 2.13887 D48 -1.91179 -0.00012 0.00000 -0.00923 -0.00920 -1.92100 D49 1.04799 -0.00033 0.00000 -0.00458 -0.00476 1.04323 D50 -2.05768 0.00026 0.00000 -0.03017 -0.02984 -2.08752 D51 2.74959 -0.00019 0.00000 -0.03138 -0.03117 2.71842 D52 -0.57381 -0.00040 0.00000 -0.02673 -0.02672 -0.60053 D53 1.46616 0.00036 0.00000 -0.00316 -0.00309 1.46306 D54 -0.00976 -0.00009 0.00000 -0.00436 -0.00442 -0.01418 D55 2.95003 -0.00030 0.00000 0.00029 0.00002 2.95005 D56 0.05317 -0.00041 0.00000 -0.03914 -0.03898 0.01419 D57 -1.83468 -0.00017 0.00000 -0.03258 -0.03264 -1.86732 D58 1.14266 -0.00082 0.00000 -0.04107 -0.04131 1.10135 D59 -1.05977 -0.00001 0.00000 -0.01855 -0.01815 -1.07792 D60 -2.94762 0.00023 0.00000 -0.01199 -0.01182 -2.95943 D61 0.02973 -0.00042 0.00000 -0.02048 -0.02049 0.00924 D62 1.90233 -0.00025 0.00000 -0.01389 -0.01368 1.88864 D63 0.01448 -0.00001 0.00000 -0.00733 -0.00735 0.00713 D64 2.99182 -0.00066 0.00000 -0.01582 -0.01602 2.97580 D65 0.45374 -0.00034 0.00000 -0.00398 -0.00408 0.44966 D66 2.12017 -0.00090 0.00000 -0.01918 -0.01936 2.10081 D67 -1.42456 -0.00087 0.00000 -0.02776 -0.02784 -1.45240 D68 -1.07092 0.00082 0.00000 0.02001 0.02018 -1.05074 D69 0.59551 0.00026 0.00000 0.00482 0.00490 0.60040 D70 -2.94922 0.00029 0.00000 -0.00376 -0.00359 -2.95280 D71 1.90408 0.00021 0.00000 0.01169 0.01169 1.91577 D72 -2.71269 -0.00036 0.00000 -0.00351 -0.00359 -2.71627 D73 0.02577 -0.00033 0.00000 -0.01209 -0.01207 0.01370 D74 -0.37822 0.00004 0.00000 -0.01129 -0.01102 -0.38925 D75 -2.13187 0.00019 0.00000 -0.00426 -0.00395 -2.13581 D76 1.39430 0.00011 0.00000 0.00170 0.00188 1.39618 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.078143 0.001800 NO RMS Displacement 0.019738 0.001200 NO Predicted change in Energy=-1.916046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699022 -0.995300 0.629877 2 1 0 -0.909544 -1.736447 0.433515 3 1 0 -2.588637 -1.382649 1.147001 4 6 0 -1.385619 0.348888 0.709581 5 1 0 -0.346384 0.681534 0.570024 6 1 0 -2.016905 1.028503 1.299806 7 6 0 -2.567516 -1.428654 -1.253627 8 1 0 -1.593078 -1.231398 -1.727032 9 1 0 -2.821300 -2.492318 -1.145218 10 6 0 -3.565311 -0.473264 -1.250938 11 1 0 -4.617928 -0.783750 -1.153076 12 6 0 -3.263947 0.888349 -1.158703 13 1 0 -4.090465 1.596004 -0.984969 14 6 0 -1.958461 1.331328 -1.077690 15 1 0 -1.147891 0.808496 -1.608364 16 1 0 -1.744090 2.379687 -0.828869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100514 0.000000 3 H 1.099487 1.858383 0.000000 4 C 1.382539 2.156729 2.153325 0.000000 5 H 2.155222 2.486446 3.101846 1.100063 0.000000 6 H 2.155373 3.101879 2.482716 1.099438 1.855696 7 C 2.118883 2.385383 2.401162 2.900125 3.565392 8 H 2.371073 2.321692 3.045338 2.911602 3.238830 9 H 2.579057 2.592016 2.557297 3.684279 4.374997 10 C 2.700559 3.389116 2.744264 3.044770 3.874396 11 H 3.426906 4.144516 3.125229 3.898741 4.833447 12 C 3.032514 3.868840 3.306017 2.703631 3.397564 13 H 3.878347 4.820329 3.958933 3.426804 4.156007 14 C 2.897635 3.577039 3.565395 2.118413 2.394991 15 H 2.926969 3.271515 3.803801 2.375000 2.324631 16 H 3.677024 4.385503 4.332724 2.572834 2.606570 6 7 8 9 10 6 H 0.000000 7 C 3.586198 0.000000 8 H 3.801123 1.101159 0.000000 9 H 4.361350 1.098881 1.853903 0.000000 10 C 3.340533 1.381439 2.165903 2.154369 0.000000 11 H 4.008268 2.151791 3.111195 2.479342 1.101808 12 C 2.760258 2.421266 2.758284 3.409549 1.397611 13 H 3.137181 3.397074 3.844711 4.283787 2.151371 14 C 2.397416 2.831855 2.668842 3.920372 2.422506 15 H 3.043197 2.673203 2.091278 3.729634 2.759453 16 H 2.536017 3.919428 3.724170 4.999689 3.410912 11 12 13 14 15 11 H 0.000000 12 C 2.151560 0.000000 13 H 2.443298 1.101858 0.000000 14 C 3.398824 1.380974 2.150370 0.000000 15 H 3.844956 2.164778 3.109265 1.100905 0.000000 16 H 4.286186 2.154727 2.478710 1.098601 1.852487 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 -1.427829 -0.733084 -0.258811 2 1 0 -1.957174 -1.312435 0.512732 3 1 0 -1.243821 -1.266151 -1.202661 4 6 0 -1.475861 0.648553 -0.245124 5 1 0 -2.038320 1.172516 0.541794 6 1 0 -1.343503 1.214445 -1.178404 7 6 0 0.426464 -1.403574 0.516887 8 1 0 0.121461 -1.038379 1.509942 9 1 0 0.347563 -2.491113 0.380607 10 6 0 1.271676 -0.662917 -0.286491 11 1 0 1.876452 -1.169467 -1.055669 12 6 0 1.226015 0.733937 -0.291998 13 1 0 1.791258 1.272305 -1.069655 14 6 0 0.342925 1.427045 0.512267 15 1 0 0.071153 1.052293 1.511113 16 1 0 0.194583 2.506224 0.369815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669790 3.8744845 2.4608450 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 142.2495698243 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000477 0.000996 0.015174 Ang= 1.74 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) = 0.111683182968 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.000299345 -0.000615862 0.000155249 2 1 -0.000008915 0.000312901 0.000126561 3 1 0.000018184 -0.000167335 0.000290158 4 6 0.000505887 0.000190578 0.000093448 5 1 0.000168432 -0.000122156 -0.000209766 6 1 -0.000328895 -0.000066788 0.000135941 7 6 0.000406906 0.000406814 -0.000250374 8 1 -0.000076321 -0.000354861 0.000152863 9 1 -0.000035056 0.000162897 -0.000041731 10 6 -0.000492406 0.000201738 -0.000269757 11 1 -0.000008783 -0.000069017 0.000174193 12 6 -0.001230051 0.000413312 -0.000658296 13 1 -0.000108319 0.000028383 0.000047532 14 6 0.000834187 -0.000549030 0.000038647 15 1 0.000278183 0.000076741 0.000292614 16 1 -0.000222380 0.000151686 -0.000077282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230051 RMS 0.000341154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763857 RMS 0.000132522 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 29 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 --- -0.02931 0.00092 0.00776 0.00810 0.01098 Eigenvalues --- 0.01263 0.01467 0.01693 0.01734 0.01983 Eigenvalues --- 0.02226 0.02329 0.02452 0.02805 0.02951 Eigenvalues --- 0.03422 0.03852 0.03964 0.04212 0.04568 Eigenvalues --- 0.04810 0.05376 0.05751 0.05907 0.07681 Eigenvalues --- 0.08154 0.10183 0.10730 0.28083 0.31361 Eigenvalues --- 0.31588 0.33586 0.35201 0.36018 0.36647 Eigenvalues --- 0.37258 0.37879 0.37990 0.46028 0.52814 Eigenvalues --- 0.59072 0.687901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D3 R11 1 0.47207 0.33513 0.23963 0.20819 0.19331 D50 D52 D10 D1 D6 1 0.18537 0.18445 0.16363 -0.15815 -0.14024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00006 -0.01644 0.00002 -0.02931 2 R2 -0.00480 -0.01645 -0.00022 0.00092 3 R3 0.03201 -0.10483 0.00014 0.00776 4 R4 -0.05969 0.47207 0.00004 0.00810 5 R5 0.19138 0.05043 -0.00003 0.01098 6 R6 0.37504 0.03232 -0.00012 0.01263 7 R7 0.00156 0.00262 0.00012 0.01467 8 R8 -0.01760 -0.02637 0.00016 0.01693 9 R9 -0.01006 0.33513 -0.00003 0.01734 10 R10 0.17628 0.23963 -0.00006 0.01983 11 R11 0.42772 0.19331 -0.00007 0.02226 12 R12 0.00091 -0.01843 0.00006 0.02329 13 R13 -0.00022 -0.01045 -0.00008 0.02452 14 R14 0.04047 -0.08954 0.00003 0.02805 15 R15 -0.00346 0.00309 -0.00010 0.02951 16 R16 -0.02468 0.06283 0.00001 0.03422 17 R17 -0.00344 -0.00177 0.00000 0.03852 18 R18 0.02390 -0.05815 0.00009 0.03964 19 R19 0.00214 -0.00093 -0.00002 0.04212 20 R20 -0.00022 -0.00199 0.00001 0.04568 21 A1 -0.01393 0.00015 0.00041 0.04810 22 A2 -0.01699 0.06640 -0.00004 0.05376 23 A3 0.07546 -0.10816 -0.00021 0.05751 24 A4 -0.02291 0.02443 -0.00051 0.05907 25 A5 0.07533 -0.09324 0.00029 0.07681 26 A6 -0.02039 -0.01969 -0.00081 0.08154 27 A7 -0.06351 0.08689 0.00000 0.10183 28 A8 -0.05930 0.10879 0.00010 0.10730 29 A9 -0.01988 0.03406 0.00005 0.28083 30 A10 -0.02707 0.02321 0.00005 0.31361 31 A11 0.00443 -0.00742 0.00027 0.31588 32 A12 -0.01021 -0.05046 -0.00008 0.33586 33 A13 0.06689 0.04143 -0.00039 0.35201 34 A14 0.06459 -0.06000 0.00014 0.36018 35 A15 -0.03439 -0.03826 0.00009 0.36647 36 A16 -0.07352 0.04270 0.00022 0.37258 37 A17 0.05157 -0.10531 0.00019 0.37879 38 A18 -0.06150 -0.05223 -0.00016 0.37990 39 A19 0.12257 -0.04978 -0.00004 0.46028 40 A20 -0.00196 0.00452 0.00032 0.52814 41 A21 -0.03469 0.04027 0.00069 0.59072 42 A22 -0.00996 0.03578 0.00029 0.68790 43 A23 -0.04233 0.08623 0.000001000.00000 44 A24 -0.09280 0.08238 0.000001000.00000 45 A25 0.07138 -0.00442 0.000001000.00000 46 A26 -0.01718 -0.02883 0.000001000.00000 47 A27 -0.00508 0.00077 0.000001000.00000 48 A28 -0.01706 0.02778 0.000001000.00000 49 A29 0.01660 -0.02151 0.000001000.00000 50 A30 -0.02299 -0.00096 0.000001000.00000 51 A31 0.08940 0.03103 0.000001000.00000 52 A32 -0.10311 0.00317 0.000001000.00000 53 A33 0.02161 -0.01381 0.000001000.00000 54 A34 -0.00937 0.01064 0.000001000.00000 55 A35 -0.01685 0.00813 0.000001000.00000 56 A36 0.11540 0.00439 0.000001000.00000 57 A37 0.05211 -0.08559 0.000001000.00000 58 A38 -0.04468 0.03863 0.000001000.00000 59 A39 -0.03979 -0.00020 0.000001000.00000 60 A40 -0.01087 0.02420 0.000001000.00000 61 A41 -0.00003 -0.00918 0.000001000.00000 62 A42 -0.02163 0.08129 0.000001000.00000 63 D1 0.10858 -0.15815 0.000001000.00000 64 D2 -0.02965 0.07123 0.000001000.00000 65 D3 -0.08985 0.20819 0.000001000.00000 66 D4 0.04650 -0.03149 0.000001000.00000 67 D5 0.03188 -0.13552 0.000001000.00000 68 D6 0.17997 -0.14024 0.000001000.00000 69 D7 0.10915 -0.07123 0.000001000.00000 70 D8 -0.11051 0.09933 0.000001000.00000 71 D9 0.03758 0.09462 0.000001000.00000 72 D10 -0.03325 0.16363 0.000001000.00000 73 D11 -0.04097 -0.01915 0.000001000.00000 74 D12 0.10712 -0.02386 0.000001000.00000 75 D13 0.03630 0.04514 0.000001000.00000 76 D14 -0.00758 -0.04071 0.000001000.00000 77 D15 -0.00297 -0.06375 0.000001000.00000 78 D16 0.00975 -0.05992 0.000001000.00000 79 D17 0.00491 -0.03886 0.000001000.00000 80 D18 0.00953 -0.06190 0.000001000.00000 81 D19 0.02224 -0.05807 0.000001000.00000 82 D20 0.00176 -0.01947 0.000001000.00000 83 D21 0.00637 -0.04251 0.000001000.00000 84 D22 0.01909 -0.03868 0.000001000.00000 85 D23 0.03748 -0.11959 0.000001000.00000 86 D24 -0.05151 0.04164 0.000001000.00000 87 D25 -0.08575 0.03607 0.000001000.00000 88 D26 -0.04993 0.00245 0.000001000.00000 89 D27 0.07216 0.03873 0.000001000.00000 90 D28 -0.07280 0.06000 0.000001000.00000 91 D29 0.02965 0.01236 0.000001000.00000 92 D30 -0.06394 0.00937 0.000001000.00000 93 D31 0.07922 -0.01476 0.000001000.00000 94 D32 -0.02467 -0.03154 0.000001000.00000 95 D33 -0.08196 -0.04434 0.000001000.00000 96 D34 -0.06021 -0.02930 0.000001000.00000 97 D35 -0.06791 -0.00437 0.000001000.00000 98 D36 -0.07351 0.00903 0.000001000.00000 99 D37 -0.05175 0.02407 0.000001000.00000 100 D38 -0.05945 0.04900 0.000001000.00000 101 D39 -0.08174 -0.04163 0.000001000.00000 102 D40 -0.05998 -0.02659 0.000001000.00000 103 D41 -0.06768 -0.00166 0.000001000.00000 104 D42 -0.08053 0.04420 0.000001000.00000 105 D43 0.00690 -0.06602 0.000001000.00000 106 D44 0.05397 -0.07025 0.000001000.00000 107 D45 -0.00300 -0.07855 0.000001000.00000 108 D46 0.03112 0.10460 0.000001000.00000 109 D47 0.15915 -0.12121 0.000001000.00000 110 D48 -0.03048 -0.00721 0.000001000.00000 111 D49 -0.06538 0.03710 0.000001000.00000 112 D50 -0.12198 0.18537 0.000001000.00000 113 D51 -0.16009 0.14014 0.000001000.00000 114 D52 -0.19499 0.18445 0.000001000.00000 115 D53 0.01143 -0.04555 0.000001000.00000 116 D54 -0.02668 -0.09078 0.000001000.00000 117 D55 -0.06158 -0.04647 0.000001000.00000 118 D56 0.02417 0.03898 0.000001000.00000 119 D57 -0.07726 0.00772 0.000001000.00000 120 D58 -0.10937 0.04126 0.000001000.00000 121 D59 0.14139 -0.03814 0.000001000.00000 122 D60 0.03996 -0.06940 0.000001000.00000 123 D61 0.00785 -0.03585 0.000001000.00000 124 D62 0.10486 0.00771 0.000001000.00000 125 D63 0.00343 -0.02355 0.000001000.00000 126 D64 -0.02868 0.01000 0.000001000.00000 127 D65 -0.00235 -0.01781 0.000001000.00000 128 D66 0.12227 -0.11660 0.000001000.00000 129 D67 -0.02154 -0.07659 0.000001000.00000 130 D68 0.08941 -0.01207 0.000001000.00000 131 D69 0.21403 -0.11085 0.000001000.00000 132 D70 0.07021 -0.07084 0.000001000.00000 133 D71 0.06064 0.01977 0.000001000.00000 134 D72 0.18525 -0.07901 0.000001000.00000 135 D73 0.04144 -0.03901 0.000001000.00000 136 D74 0.03130 0.02015 0.000001000.00000 137 D75 -0.13178 0.06713 0.000001000.00000 138 D76 0.00639 0.02187 0.000001000.00000 RFO step: Lambda0=2.062180944D-08 Lambda=-7.63754822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01596451 RMS(Int)= 0.00025437 Iteration 2 RMS(Cart)= 0.00022015 RMS(Int)= 0.00012102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07967 -0.00029 0.00000 -0.00177 -0.00177 2.07790 R2 2.07773 0.00009 0.00000 -0.00035 -0.00025 2.07748 R3 2.61262 0.00008 0.00000 -0.00057 -0.00054 2.61208 R4 4.00411 0.00012 0.00000 0.02586 0.02559 4.02970 R5 4.38736 0.00006 0.00000 -0.02368 -0.02350 4.36386 R6 5.18591 0.00041 0.00000 0.04254 0.04257 5.22847 R7 2.07882 0.00015 0.00000 0.00083 0.00085 2.07966 R8 2.07764 0.00022 0.00000 0.00391 0.00412 2.08176 R9 4.00322 0.00008 0.00000 -0.00723 -0.00748 3.99574 R10 4.39292 -0.00016 0.00000 0.00634 0.00648 4.39939 R11 5.21613 0.00034 0.00000 -0.00700 -0.00703 5.20910 R12 2.08089 -0.00017 0.00000 -0.00175 -0.00176 2.07913 R13 2.07658 -0.00015 0.00000 -0.00075 -0.00075 2.07583 R14 2.61054 0.00029 0.00000 -0.00178 -0.00183 2.60871 R15 2.08212 0.00004 0.00000 0.00036 0.00036 2.08247 R16 2.64110 0.00000 0.00000 0.00043 0.00040 2.64150 R17 2.08221 0.00011 0.00000 -0.00071 -0.00071 2.08150 R18 2.60966 0.00076 0.00000 0.00434 0.00445 2.61412 R19 2.08041 0.00010 0.00000 0.00029 0.00027 2.08068 R20 2.07605 0.00008 0.00000 0.00095 0.00095 2.07700 A1 2.01208 0.00003 0.00000 0.00102 0.00097 2.01305 A2 2.09722 -0.00008 0.00000 -0.00222 -0.00212 2.09509 A3 1.56849 0.00014 0.00000 0.00327 0.00324 1.57174 A4 2.09304 0.00006 0.00000 0.00627 0.00622 2.09926 A5 1.58519 -0.00004 0.00000 -0.01111 -0.01090 1.57428 A6 1.92091 -0.00013 0.00000 -0.00412 -0.00442 1.91649 A7 1.37794 -0.00003 0.00000 0.01196 0.01174 1.38968 A8 1.32868 0.00010 0.00000 -0.00411 -0.00430 1.32438 A9 2.09536 -0.00004 0.00000 -0.00270 -0.00269 2.09267 A10 2.09646 -0.00008 0.00000 -0.00619 -0.00612 2.09034 A11 1.91873 0.00004 0.00000 -0.00037 -0.00063 1.91810 A12 2.00824 0.00014 0.00000 0.00484 0.00478 2.01302 A13 1.57899 0.00002 0.00000 -0.00298 -0.00290 1.57609 A14 1.58178 -0.00007 0.00000 0.01413 0.01417 1.59595 A15 1.37930 0.00000 0.00000 -0.00708 -0.00726 1.37204 A16 1.31798 0.00021 0.00000 0.00483 0.00464 1.32262 A17 1.55360 -0.00006 0.00000 -0.01064 -0.01068 1.54293 A18 1.77719 -0.00007 0.00000 -0.00683 -0.00687 1.77032 A19 1.72428 0.00015 0.00000 0.00465 0.00461 1.72888 A20 2.00444 -0.00007 0.00000 -0.00149 -0.00156 2.00288 A21 2.11311 0.00022 0.00000 0.00867 0.00867 2.12178 A22 2.09720 -0.00015 0.00000 -0.00215 -0.00213 2.09506 A23 1.39132 0.00012 0.00000 0.02498 0.02488 1.41620 A24 1.06496 -0.00010 0.00000 -0.01313 -0.01311 1.05185 A25 1.74063 -0.00004 0.00000 -0.00096 -0.00083 1.73979 A26 1.76036 0.00011 0.00000 0.01350 0.01321 1.77357 A27 2.08901 0.00000 0.00000 -0.00143 -0.00143 2.08758 A28 2.11550 -0.00004 0.00000 0.00097 0.00088 2.11638 A29 2.06539 0.00004 0.00000 0.00046 0.00053 2.06592 A30 1.77794 -0.00010 0.00000 -0.01412 -0.01438 1.76356 A31 1.73741 0.00009 0.00000 0.00016 0.00032 1.73773 A32 1.05224 -0.00010 0.00000 0.01049 0.01045 1.06269 A33 2.06503 0.00009 0.00000 0.00263 0.00264 2.06766 A34 2.11791 -0.00029 0.00000 -0.00752 -0.00753 2.11038 A35 2.08730 0.00018 0.00000 0.00437 0.00435 2.09166 A36 1.72780 0.00011 0.00000 0.00375 0.00364 1.73144 A37 1.55814 -0.00012 0.00000 -0.00107 -0.00108 1.55706 A38 1.77083 0.00007 0.00000 0.00401 0.00402 1.77485 A39 2.11228 0.00024 0.00000 0.00614 0.00621 2.11849 A40 2.09885 -0.00027 0.00000 -0.00754 -0.00755 2.09130 A41 2.00281 0.00002 0.00000 -0.00096 -0.00098 2.00183 A42 1.39803 0.00014 0.00000 -0.00867 -0.00875 1.38927 D1 1.98599 -0.00006 0.00000 -0.02253 -0.02263 1.96337 D2 -1.57691 0.00000 0.00000 -0.00844 -0.00840 -1.58531 D3 -2.07614 -0.00011 0.00000 -0.00028 -0.00005 -2.07620 D4 1.48568 -0.00013 0.00000 -0.01214 -0.01216 1.47352 D5 0.00719 -0.00001 0.00000 -0.03492 -0.03493 -0.02774 D6 -2.68683 -0.00009 0.00000 -0.02583 -0.02602 -2.71285 D7 1.79973 0.00001 0.00000 -0.04028 -0.04035 1.75938 D8 2.70799 0.00003 0.00000 -0.02157 -0.02139 2.68661 D9 0.01397 -0.00005 0.00000 -0.01247 -0.01248 0.00150 D10 -1.78265 0.00006 0.00000 -0.02692 -0.02681 -1.80945 D11 -1.77453 -0.00007 0.00000 -0.03517 -0.03499 -1.80953 D12 1.81463 -0.00015 0.00000 -0.02607 -0.02608 1.78855 D13 0.01801 -0.00004 0.00000 -0.04052 -0.04041 -0.02240 D14 -0.93848 0.00014 0.00000 0.04081 0.04075 -0.89773 D15 1.07211 0.00005 0.00000 0.03636 0.03635 1.10846 D16 -3.05574 -0.00008 0.00000 0.03348 0.03345 -3.02229 D17 -2.95057 0.00011 0.00000 0.03978 0.03979 -2.91078 D18 -0.93999 0.00003 0.00000 0.03534 0.03539 -0.90459 D19 1.21535 -0.00011 0.00000 0.03246 0.03249 1.24784 D20 1.19570 0.00009 0.00000 0.03886 0.03882 1.23453 D21 -3.07689 0.00000 0.00000 0.03441 0.03442 -3.04247 D22 -0.92156 -0.00013 0.00000 0.03154 0.03152 -0.89004 D23 -0.86675 0.00012 0.00000 0.02954 0.02979 -0.83697 D24 1.00140 -0.00012 0.00000 0.02817 0.02818 1.02957 D25 3.07230 -0.00009 0.00000 0.02845 0.02846 3.10076 D26 -1.08938 -0.00002 0.00000 0.03293 0.03302 -1.05636 D27 1.58991 0.00005 0.00000 -0.01142 -0.01155 1.57836 D28 -1.97772 0.00007 0.00000 -0.02268 -0.02266 -2.00038 D29 -0.39096 0.00000 0.00000 -0.00839 -0.00828 -0.39924 D30 -1.47799 0.00006 0.00000 -0.01326 -0.01326 -1.49124 D31 2.08993 0.00003 0.00000 -0.00292 -0.00306 2.08687 D32 0.50495 0.00004 0.00000 -0.00633 -0.00665 0.49830 D33 0.89215 0.00015 0.00000 0.03685 0.03693 0.92908 D34 -1.22534 -0.00008 0.00000 0.03050 0.03052 -1.19482 D35 3.04843 -0.00009 0.00000 0.03138 0.03143 3.07986 D36 3.02834 0.00012 0.00000 0.03253 0.03259 3.06094 D37 0.91085 -0.00011 0.00000 0.02617 0.02618 0.93703 D38 -1.09856 -0.00012 0.00000 0.02706 0.02709 -1.07147 D39 -1.24646 0.00026 0.00000 0.03752 0.03753 -1.20893 D40 2.91923 0.00003 0.00000 0.03116 0.03112 2.95035 D41 0.90982 0.00002 0.00000 0.03205 0.03203 0.94185 D42 0.83955 -0.00006 0.00000 0.02224 0.02215 0.86170 D43 1.06098 -0.00003 0.00000 0.03268 0.03266 1.09365 D44 -3.09649 0.00007 0.00000 0.03092 0.03094 -3.06555 D45 -1.02434 0.00024 0.00000 0.03463 0.03456 -0.98979 D46 -1.39134 0.00000 0.00000 0.00008 -0.00006 -1.39141 D47 2.13887 0.00004 0.00000 -0.01290 -0.01321 2.12566 D48 -1.92100 0.00012 0.00000 0.00330 0.00333 -1.91766 D49 1.04323 0.00011 0.00000 0.00333 0.00324 1.04647 D50 -2.08752 -0.00005 0.00000 0.00274 0.00299 -2.08452 D51 2.71842 0.00006 0.00000 0.01132 0.01142 2.72984 D52 -0.60053 0.00005 0.00000 0.01134 0.01133 -0.58920 D53 1.46306 -0.00004 0.00000 -0.01124 -0.01114 1.45193 D54 -0.01418 0.00008 0.00000 -0.00266 -0.00271 -0.01689 D55 2.95005 0.00007 0.00000 -0.00264 -0.00280 2.94725 D56 0.01419 0.00002 0.00000 -0.03042 -0.03041 -0.01622 D57 -1.86732 -0.00005 0.00000 -0.02270 -0.02273 -1.89005 D58 1.10135 -0.00013 0.00000 -0.02564 -0.02579 1.07556 D59 -1.07792 0.00007 0.00000 -0.02280 -0.02261 -1.10053 D60 -2.95943 0.00000 0.00000 -0.01507 -0.01493 -2.97436 D61 0.00924 -0.00008 0.00000 -0.01801 -0.01799 -0.00875 D62 1.88864 0.00006 0.00000 -0.02296 -0.02290 1.86575 D63 0.00713 -0.00002 0.00000 -0.01524 -0.01521 -0.00808 D64 2.97580 -0.00009 0.00000 -0.01818 -0.01828 2.95753 D65 0.44966 0.00001 0.00000 -0.00750 -0.00775 0.44191 D66 2.10081 -0.00002 0.00000 -0.00519 -0.00548 2.09533 D67 -1.45240 -0.00005 0.00000 -0.01211 -0.01226 -1.46467 D68 -1.05074 0.00003 0.00000 -0.00027 -0.00016 -1.05090 D69 0.60040 0.00001 0.00000 0.00204 0.00211 0.60252 D70 -2.95280 -0.00002 0.00000 -0.00488 -0.00467 -2.95748 D71 1.91577 -0.00006 0.00000 -0.00344 -0.00346 1.91231 D72 -2.71627 -0.00008 0.00000 -0.00113 -0.00118 -2.71745 D73 0.01370 -0.00011 0.00000 -0.00805 -0.00797 0.00574 D74 -0.38925 0.00000 0.00000 -0.00853 -0.00842 -0.39767 D75 -2.13581 -0.00007 0.00000 -0.01284 -0.01262 -2.14844 D76 1.39618 0.00002 0.00000 -0.00469 -0.00458 1.39160 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.066235 0.001800 NO RMS Displacement 0.015963 0.001200 NO Predicted change in Energy=-4.045885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681691 -0.997045 0.629208 2 1 0 -0.878654 -1.716042 0.411840 3 1 0 -2.558593 -1.413002 1.145547 4 6 0 -1.397082 0.352795 0.716093 5 1 0 -0.361394 0.704104 0.593388 6 1 0 -2.051955 1.012920 1.306804 7 6 0 -2.579303 -1.426312 -1.256864 8 1 0 -1.602843 -1.241542 -1.728967 9 1 0 -2.839379 -2.486907 -1.137857 10 6 0 -3.571395 -0.466423 -1.248893 11 1 0 -4.624283 -0.772504 -1.138715 12 6 0 -3.263265 0.894524 -1.166494 13 1 0 -4.084651 1.609836 -1.002433 14 6 0 -1.950514 1.322044 -1.079785 15 1 0 -1.138698 0.789815 -1.599396 16 1 0 -1.732399 2.372750 -0.842158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099579 0.000000 3 H 1.099356 1.858051 0.000000 4 C 1.382252 2.154397 2.156752 0.000000 5 H 2.153690 2.481457 3.100759 1.100511 0.000000 6 H 2.153181 3.102391 2.483502 1.101618 1.860733 7 C 2.132427 2.400151 2.402537 2.907822 3.589043 8 H 2.372127 2.309254 3.034088 2.926187 3.274152 9 H 2.585043 2.615384 2.538906 3.685276 4.395472 10 C 2.716580 3.401534 2.766789 3.043013 3.881783 11 H 3.440177 4.162237 3.145658 3.888629 4.832471 12 C 3.050239 3.872023 3.341673 2.705595 3.399162 13 H 3.902858 4.831154 4.010015 3.428777 4.150860 14 C 2.893285 3.550182 3.578036 2.114453 2.388862 15 H 2.907644 3.223665 3.795158 2.370494 2.328058 16 H 3.677365 4.361148 4.354938 2.573092 2.593227 6 7 8 9 10 6 H 0.000000 7 C 3.577756 0.000000 8 H 3.807913 1.100226 0.000000 9 H 4.341104 1.098482 1.851856 0.000000 10 C 3.320954 1.380470 2.169442 2.151868 0.000000 11 H 3.973055 2.150202 3.114080 2.474886 1.101997 12 C 2.756536 2.421209 2.763360 3.408017 1.397823 13 H 3.133805 3.398382 3.849361 4.283964 2.152910 14 C 2.408662 2.824923 2.667261 3.911721 2.419600 15 H 3.054474 2.665313 2.087733 3.720516 2.760253 16 H 2.563063 3.914346 3.723751 4.992906 3.407087 11 12 13 14 15 11 H 0.000000 12 C 2.152237 0.000000 13 H 2.446491 1.101482 0.000000 14 C 3.397005 1.383331 2.154843 0.000000 15 H 3.847385 2.170749 3.115676 1.101049 0.000000 16 H 4.282939 2.152649 2.478067 1.099102 1.852451 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 -1.442825 -0.727353 -0.246282 2 1 0 -1.965128 -1.281168 0.547168 3 1 0 -1.273452 -1.286852 -1.177334 4 6 0 -1.470402 0.654567 -0.258812 5 1 0 -2.037540 1.198973 0.511319 6 1 0 -1.323265 1.195975 -1.206857 7 6 0 0.431513 -1.405831 0.511193 8 1 0 0.123052 -1.051065 1.505924 9 1 0 0.346319 -2.490930 0.362985 10 6 0 1.272589 -0.662549 -0.292436 11 1 0 1.868098 -1.166615 -1.070694 12 6 0 1.233863 0.734726 -0.286618 13 1 0 1.805742 1.279029 -1.054700 14 6 0 0.341278 1.417637 0.519937 15 1 0 0.057698 1.035633 1.512894 16 1 0 0.202374 2.499840 0.387399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761317 3.8528840 2.4559690 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 142.1900982295 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000475 0.000062 0.001374 Ang= -0.17 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) = 0.111680295286 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 0.000220336 0.000793620 0.000146604 2 1 0.000140302 -0.000242301 -0.000003379 3 1 -0.000011397 0.000172752 0.000011312 4 6 -0.000204651 -0.000762474 0.002194966 5 1 -0.000322691 0.000244025 -0.000356481 6 1 0.000802521 -0.000375520 -0.000994415 7 6 -0.000431419 -0.000305531 0.000131673 8 1 -0.000012454 0.000162828 -0.000167876 9 1 -0.000069758 -0.000255531 -0.000179650 10 6 -0.000305466 -0.000786291 -0.000321319 11 1 -0.000004074 0.000040701 -0.000077594 12 6 0.002660257 0.000579395 -0.000124905 13 1 0.000159090 0.000097643 0.000146067 14 6 -0.002452283 0.000777739 -0.000848161 15 1 -0.000287244 -0.000044023 0.000326959 16 1 0.000118929 -0.000097033 0.000116201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660257 RMS 0.000716496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880525 RMS 0.000250102 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 27 29 30 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 --- -0.03047 0.00084 0.00699 0.00752 0.01097 Eigenvalues --- 0.01189 0.01403 0.01691 0.01724 0.01973 Eigenvalues --- 0.02228 0.02311 0.02462 0.02791 0.02932 Eigenvalues --- 0.03415 0.03840 0.03923 0.04205 0.04488 Eigenvalues --- 0.04682 0.05340 0.05700 0.05777 0.07707 Eigenvalues --- 0.08171 0.10171 0.10748 0.27995 0.31344 Eigenvalues --- 0.31535 0.33477 0.35141 0.35908 0.36643 Eigenvalues --- 0.37255 0.37854 0.37972 0.45944 0.52771 Eigenvalues --- 0.58887 0.686691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 R10 D3 1 0.49111 0.33914 0.23129 0.20663 0.20441 D50 D52 D1 D10 D6 1 0.18257 0.17339 -0.16747 0.14673 -0.13783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00075 -0.01626 0.00083 -0.03047 2 R2 -0.00551 -0.01623 0.00004 0.00084 3 R3 0.03212 -0.10596 0.00015 0.00699 4 R4 -0.05269 0.49111 0.00023 0.00752 5 R5 0.18763 0.04708 0.00027 0.01097 6 R6 0.38837 0.09242 -0.00005 0.01189 7 R7 0.00190 0.00333 0.00022 0.01403 8 R8 -0.01657 -0.03185 0.00017 0.01691 9 R9 -0.01081 0.33914 0.00003 0.01724 10 R10 0.17858 0.20663 -0.00010 0.01973 11 R11 0.43037 0.23129 0.00008 0.02228 12 R12 0.00046 -0.01905 0.00018 0.02311 13 R13 -0.00039 -0.00999 0.00042 0.02462 14 R14 0.04082 -0.09079 0.00034 0.02791 15 R15 -0.00339 0.00300 0.00020 0.02932 16 R16 -0.02488 0.06468 -0.00011 0.03415 17 R17 -0.00362 -0.00237 0.00031 0.03840 18 R18 0.02467 -0.06057 0.00000 0.03923 19 R19 0.00262 -0.00095 0.00003 0.04205 20 R20 0.00002 -0.00168 -0.00021 0.04488 21 A1 -0.01292 -0.00058 -0.00024 0.04682 22 A2 -0.01721 0.06137 -0.00009 0.05340 23 A3 0.07706 -0.10189 -0.00012 0.05700 24 A4 -0.02120 0.02733 0.00018 0.05777 25 A5 0.07340 -0.09702 0.00048 0.07707 26 A6 -0.02206 -0.02194 0.00088 0.08171 27 A7 -0.06196 0.09121 0.00016 0.10171 28 A8 -0.06023 0.10297 -0.00035 0.10748 29 A9 -0.02096 0.02992 -0.00034 0.27995 30 A10 -0.02933 0.02607 -0.00022 0.31344 31 A11 0.00539 -0.00852 0.00003 0.31535 32 A12 -0.00991 -0.04899 0.00049 0.33477 33 A13 0.06656 0.02765 0.00093 0.35141 34 A14 0.06801 -0.04459 -0.00088 0.35908 35 A15 -0.03576 -0.03047 -0.00026 0.36643 36 A16 -0.07294 0.03566 -0.00033 0.37255 37 A17 0.04815 -0.11137 -0.00042 0.37854 38 A18 -0.06366 -0.05480 0.00008 0.37972 39 A19 0.12488 -0.03644 -0.00034 0.45944 40 A20 -0.00231 0.00298 -0.00025 0.52771 41 A21 -0.03205 0.04019 -0.00182 0.58887 42 A22 -0.00964 0.03247 0.00017 0.68669 43 A23 -0.03660 0.10367 0.000001000.00000 44 A24 -0.09613 0.06537 0.000001000.00000 45 A25 0.07043 0.00551 0.000001000.00000 46 A26 -0.01392 -0.02717 0.000001000.00000 47 A27 -0.00511 0.00153 0.000001000.00000 48 A28 -0.01744 0.02560 0.000001000.00000 49 A29 0.01697 -0.02101 0.000001000.00000 50 A30 -0.02598 -0.00385 0.000001000.00000 51 A31 0.09014 0.03825 0.000001000.00000 52 A32 -0.10177 0.00225 0.000001000.00000 53 A33 0.02219 -0.01085 0.000001000.00000 54 A34 -0.01088 0.00738 0.000001000.00000 55 A35 -0.01617 0.00937 0.000001000.00000 56 A36 0.11727 0.01318 0.000001000.00000 57 A37 0.05190 -0.09487 0.000001000.00000 58 A38 -0.04367 0.04070 0.000001000.00000 59 A39 -0.03883 0.00090 0.000001000.00000 60 A40 -0.01362 0.02187 0.000001000.00000 61 A41 -0.00022 -0.00835 0.000001000.00000 62 A42 -0.02312 0.08501 0.000001000.00000 63 D1 0.10463 -0.16747 0.000001000.00000 64 D2 -0.03118 0.06295 0.000001000.00000 65 D3 -0.09076 0.20441 0.000001000.00000 66 D4 0.04439 -0.03513 0.000001000.00000 67 D5 0.02309 -0.13310 0.000001000.00000 68 D6 0.17425 -0.13783 0.000001000.00000 69 D7 0.09988 -0.08920 0.000001000.00000 70 D8 -0.11747 0.10283 0.000001000.00000 71 D9 0.03370 0.09809 0.000001000.00000 72 D10 -0.04068 0.14673 0.000001000.00000 73 D11 -0.05045 -0.02070 0.000001000.00000 74 D12 0.10072 -0.02543 0.000001000.00000 75 D13 0.02634 0.02320 0.000001000.00000 76 D14 0.00224 -0.01347 0.000001000.00000 77 D15 0.00597 -0.03729 0.000001000.00000 78 D16 0.01835 -0.03291 0.000001000.00000 79 D17 0.01463 -0.01219 0.000001000.00000 80 D18 0.01835 -0.03601 0.000001000.00000 81 D19 0.03074 -0.03163 0.000001000.00000 82 D20 0.01134 0.00483 0.000001000.00000 83 D21 0.01507 -0.01899 0.000001000.00000 84 D22 0.02745 -0.01461 0.000001000.00000 85 D23 0.04384 -0.09531 0.000001000.00000 86 D24 -0.04522 0.06076 0.000001000.00000 87 D25 -0.07908 0.05176 0.000001000.00000 88 D26 -0.04096 0.02222 0.000001000.00000 89 D27 0.07000 0.02248 0.000001000.00000 90 D28 -0.07949 0.04480 0.000001000.00000 91 D29 0.02712 0.00759 0.000001000.00000 92 D30 -0.06681 -0.00535 0.000001000.00000 93 D31 0.08023 -0.02869 0.000001000.00000 94 D32 -0.02535 -0.03651 0.000001000.00000 95 D33 -0.07203 -0.02426 0.000001000.00000 96 D34 -0.05184 -0.00902 0.000001000.00000 97 D35 -0.05957 0.01727 0.000001000.00000 98 D36 -0.06492 0.01824 0.000001000.00000 99 D37 -0.04473 0.03348 0.000001000.00000 100 D38 -0.05246 0.05976 0.000001000.00000 101 D39 -0.07161 -0.03073 0.000001000.00000 102 D40 -0.05141 -0.01550 0.000001000.00000 103 D41 -0.05914 0.01079 0.000001000.00000 104 D42 -0.07502 0.06014 0.000001000.00000 105 D43 0.01611 -0.05183 0.000001000.00000 106 D44 0.06158 -0.05189 0.000001000.00000 107 D45 0.00575 -0.06215 0.000001000.00000 108 D46 0.03192 0.10235 0.000001000.00000 109 D47 0.15815 -0.11841 0.000001000.00000 110 D48 -0.02937 -0.01223 0.000001000.00000 111 D49 -0.06452 0.02601 0.000001000.00000 112 D50 -0.12334 0.18257 0.000001000.00000 113 D51 -0.15849 0.13515 0.000001000.00000 114 D52 -0.19364 0.17339 0.000001000.00000 115 D53 0.00824 -0.04358 0.000001000.00000 116 D54 -0.02691 -0.09100 0.000001000.00000 117 D55 -0.06206 -0.05276 0.000001000.00000 118 D56 0.01749 0.02580 0.000001000.00000 119 D57 -0.08240 -0.01352 0.000001000.00000 120 D58 -0.11541 0.02554 0.000001000.00000 121 D59 0.13676 -0.03292 0.000001000.00000 122 D60 0.03687 -0.07224 0.000001000.00000 123 D61 0.00387 -0.03317 0.000001000.00000 124 D62 0.09991 0.00702 0.000001000.00000 125 D63 0.00001 -0.03230 0.000001000.00000 126 D64 -0.03299 0.00677 0.000001000.00000 127 D65 -0.00402 -0.02280 0.000001000.00000 128 D66 0.12284 -0.12731 0.000001000.00000 129 D67 -0.02391 -0.08897 0.000001000.00000 130 D68 0.08908 -0.01472 0.000001000.00000 131 D69 0.21594 -0.11923 0.000001000.00000 132 D70 0.06919 -0.08089 0.000001000.00000 133 D71 0.05946 0.02286 0.000001000.00000 134 D72 0.18632 -0.08165 0.000001000.00000 135 D73 0.03957 -0.04331 0.000001000.00000 136 D74 0.02884 0.01534 0.000001000.00000 137 D75 -0.13728 0.05833 0.000001000.00000 138 D76 0.00489 0.01515 0.000001000.00000 RFO step: Lambda0=2.250397773D-05 Lambda=-7.20586078D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484058 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00001780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07790 0.00028 0.00000 0.00134 0.00134 2.07924 R2 2.07748 0.00001 0.00000 0.00029 0.00030 2.07778 R3 2.61208 -0.00024 0.00000 0.00138 0.00138 2.61345 R4 4.02970 0.00036 0.00000 -0.01966 -0.01969 4.01001 R5 4.36386 0.00011 0.00000 0.00632 0.00634 4.37020 R6 5.22847 0.00013 0.00000 0.00305 0.00305 5.23153 R7 2.07966 -0.00024 0.00000 -0.00060 -0.00060 2.07906 R8 2.08176 -0.00104 0.00000 -0.00470 -0.00466 2.07709 R9 3.99574 0.00063 0.00000 0.00738 0.00736 4.00310 R10 4.39939 0.00015 0.00000 -0.01405 -0.01404 4.38536 R11 5.20910 -0.00024 0.00000 0.00784 0.00782 5.21691 R12 2.07913 0.00010 0.00000 0.00121 0.00120 2.08032 R13 2.07583 0.00024 0.00000 0.00083 0.00083 2.07666 R14 2.60871 -0.00018 0.00000 0.00231 0.00230 2.61101 R15 2.08247 -0.00002 0.00000 -0.00022 -0.00022 2.08225 R16 2.64150 0.00078 0.00000 -0.00058 -0.00058 2.64093 R17 2.08150 -0.00003 0.00000 0.00070 0.00070 2.08219 R18 2.61412 -0.00188 0.00000 -0.00381 -0.00378 2.61034 R19 2.08068 -0.00030 0.00000 -0.00044 -0.00045 2.08023 R20 2.07700 -0.00004 0.00000 -0.00064 -0.00064 2.07636 A1 2.01305 0.00007 0.00000 -0.00051 -0.00055 2.01250 A2 2.09509 0.00013 0.00000 -0.00133 -0.00135 2.09375 A3 1.57174 -0.00016 0.00000 0.00323 0.00323 1.57496 A4 2.09926 -0.00021 0.00000 -0.00342 -0.00345 2.09581 A5 1.57428 0.00000 0.00000 0.00625 0.00626 1.58055 A6 1.91649 0.00019 0.00000 0.00345 0.00344 1.91993 A7 1.38968 0.00008 0.00000 -0.00578 -0.00578 1.38390 A8 1.32438 -0.00003 0.00000 -0.00381 -0.00383 1.32055 A9 2.09267 0.00011 0.00000 0.00251 0.00250 2.09517 A10 2.09034 0.00016 0.00000 0.00471 0.00471 2.09505 A11 1.91810 -0.00011 0.00000 -0.00017 -0.00020 1.91790 A12 2.01302 -0.00017 0.00000 -0.00315 -0.00319 2.00983 A13 1.57609 -0.00004 0.00000 -0.00411 -0.00409 1.57199 A14 1.59595 -0.00011 0.00000 -0.00596 -0.00595 1.59000 A15 1.37204 0.00004 0.00000 0.00574 0.00573 1.37777 A16 1.32262 0.00001 0.00000 -0.00115 -0.00117 1.32146 A17 1.54293 -0.00001 0.00000 0.00610 0.00612 1.54905 A18 1.77032 0.00013 0.00000 0.00342 0.00341 1.77373 A19 1.72888 -0.00007 0.00000 0.00523 0.00523 1.73412 A20 2.00288 0.00003 0.00000 0.00028 0.00024 2.00311 A21 2.12178 -0.00016 0.00000 -0.00544 -0.00549 2.11629 A22 2.09506 0.00010 0.00000 -0.00053 -0.00057 2.09449 A23 1.41620 0.00001 0.00000 -0.00855 -0.00856 1.40764 A24 1.05185 0.00009 0.00000 -0.00325 -0.00325 1.04860 A25 1.73979 0.00010 0.00000 0.00504 0.00505 1.74484 A26 1.77357 -0.00026 0.00000 -0.00368 -0.00371 1.76987 A27 2.08758 0.00006 0.00000 0.00041 0.00042 2.08799 A28 2.11638 -0.00014 0.00000 -0.00044 -0.00047 2.11591 A29 2.06592 0.00008 0.00000 -0.00032 -0.00031 2.06561 A30 1.76356 -0.00005 0.00000 0.00383 0.00380 1.76737 A31 1.73773 -0.00003 0.00000 0.00288 0.00289 1.74062 A32 1.06269 0.00004 0.00000 -0.00508 -0.00508 1.05761 A33 2.06766 -0.00006 0.00000 -0.00108 -0.00108 2.06659 A34 2.11038 0.00044 0.00000 0.00505 0.00505 2.11543 A35 2.09166 -0.00039 0.00000 -0.00372 -0.00372 2.08793 A36 1.73144 0.00014 0.00000 0.00007 0.00005 1.73149 A37 1.55706 -0.00015 0.00000 -0.00405 -0.00405 1.55301 A38 1.77485 -0.00013 0.00000 -0.00089 -0.00090 1.77395 A39 2.11849 -0.00016 0.00000 -0.00477 -0.00477 2.11372 A40 2.09130 0.00019 0.00000 0.00514 0.00515 2.09645 A41 2.00183 0.00002 0.00000 0.00127 0.00127 2.00310 A42 1.38927 0.00016 0.00000 0.00570 0.00570 1.39497 D1 1.96337 -0.00005 0.00000 0.01115 0.01115 1.97451 D2 -1.58531 -0.00013 0.00000 -0.00308 -0.00307 -1.58837 D3 -2.07620 0.00021 0.00000 -0.00617 -0.00616 -2.08236 D4 1.47352 0.00020 0.00000 0.00756 0.00754 1.48106 D5 -0.02774 0.00018 0.00000 0.01928 0.01927 -0.00847 D6 -2.71285 -0.00002 0.00000 0.01003 0.01000 -2.70285 D7 1.75938 0.00011 0.00000 0.01524 0.01524 1.77462 D8 2.68661 0.00017 0.00000 0.00506 0.00509 2.69169 D9 0.00150 -0.00003 0.00000 -0.00418 -0.00418 -0.00269 D10 -1.80945 0.00010 0.00000 0.00103 0.00105 -1.80840 D11 -1.80953 0.00020 0.00000 0.01356 0.01358 -1.79595 D12 1.78855 -0.00001 0.00000 0.00432 0.00431 1.79286 D13 -0.02240 0.00013 0.00000 0.00953 0.00954 -0.01286 D14 -0.89773 -0.00006 0.00000 -0.00785 -0.00785 -0.90557 D15 1.10846 -0.00002 0.00000 -0.00606 -0.00606 1.10240 D16 -3.02229 0.00011 0.00000 -0.00371 -0.00372 -3.02601 D17 -2.91078 -0.00012 0.00000 -0.00737 -0.00736 -2.91814 D18 -0.90459 -0.00009 0.00000 -0.00558 -0.00558 -0.91017 D19 1.24784 0.00004 0.00000 -0.00324 -0.00323 1.24461 D20 1.23453 0.00005 0.00000 -0.00713 -0.00713 1.22740 D21 -3.04247 0.00009 0.00000 -0.00535 -0.00535 -3.04782 D22 -0.89004 0.00022 0.00000 -0.00300 -0.00300 -0.89304 D23 -0.83697 -0.00010 0.00000 -0.00276 -0.00272 -0.83969 D24 1.02957 0.00008 0.00000 -0.00763 -0.00763 1.02195 D25 3.10076 0.00008 0.00000 -0.00958 -0.00959 3.09117 D26 -1.05636 0.00011 0.00000 -0.00939 -0.00939 -1.06576 D27 1.57836 -0.00007 0.00000 -0.00088 -0.00090 1.57746 D28 -2.00038 0.00021 0.00000 0.00987 0.00984 -1.99054 D29 -0.39924 0.00006 0.00000 0.00127 0.00128 -0.39796 D30 -1.49124 -0.00016 0.00000 0.00440 0.00439 -1.48685 D31 2.08687 -0.00042 0.00000 -0.00575 -0.00576 2.08111 D32 0.49830 -0.00032 0.00000 0.00173 0.00167 0.49997 D33 0.92908 -0.00020 0.00000 -0.01302 -0.01301 0.91607 D34 -1.19482 -0.00002 0.00000 -0.00743 -0.00743 -1.20226 D35 3.07986 0.00001 0.00000 -0.00777 -0.00777 3.07209 D36 3.06094 -0.00012 0.00000 -0.01210 -0.01210 3.04884 D37 0.93703 0.00006 0.00000 -0.00651 -0.00652 0.93051 D38 -1.07147 0.00008 0.00000 -0.00685 -0.00685 -1.07832 D39 -1.20893 -0.00030 0.00000 -0.01548 -0.01548 -1.22441 D40 2.95035 -0.00012 0.00000 -0.00990 -0.00990 2.94045 D41 0.94185 -0.00009 0.00000 -0.01023 -0.01023 0.93162 D42 0.86170 0.00015 0.00000 -0.00231 -0.00233 0.85938 D43 1.09365 0.00011 0.00000 -0.01018 -0.01019 1.08345 D44 -3.06555 0.00002 0.00000 -0.00915 -0.00914 -3.07469 D45 -0.98979 -0.00042 0.00000 -0.01441 -0.01443 -1.00422 D46 -1.39141 -0.00008 0.00000 -0.00387 -0.00388 -1.39529 D47 2.12566 -0.00004 0.00000 0.01226 0.01223 2.13789 D48 -1.91766 -0.00012 0.00000 -0.00446 -0.00446 -1.92213 D49 1.04647 -0.00018 0.00000 -0.00687 -0.00689 1.03959 D50 -2.08452 0.00011 0.00000 -0.00960 -0.00956 -2.09408 D51 2.72984 -0.00003 0.00000 -0.01390 -0.01388 2.71596 D52 -0.58920 -0.00009 0.00000 -0.01632 -0.01631 -0.60551 D53 1.45193 0.00018 0.00000 0.00728 0.00728 1.45921 D54 -0.01689 0.00003 0.00000 0.00297 0.00296 -0.01393 D55 2.94725 -0.00002 0.00000 0.00056 0.00054 2.94778 D56 -0.01622 -0.00002 0.00000 0.00793 0.00793 -0.00829 D57 -1.89005 0.00007 0.00000 0.00248 0.00247 -1.88757 D58 1.07556 -0.00004 0.00000 0.00372 0.00371 1.07927 D59 -1.10053 0.00002 0.00000 0.01383 0.01385 -1.08668 D60 -2.97436 0.00011 0.00000 0.00838 0.00839 -2.96597 D61 -0.00875 0.00000 0.00000 0.00963 0.00963 0.00088 D62 1.86575 -0.00004 0.00000 0.01152 0.01152 1.87727 D63 -0.00808 0.00006 0.00000 0.00607 0.00607 -0.00201 D64 2.95753 -0.00006 0.00000 0.00732 0.00731 2.96483 D65 0.44191 -0.00017 0.00000 0.00240 0.00235 0.44426 D66 2.09533 -0.00029 0.00000 -0.00339 -0.00344 2.09190 D67 -1.46467 -0.00018 0.00000 0.00152 0.00149 -1.46318 D68 -1.05090 0.00014 0.00000 0.00371 0.00371 -1.04719 D69 0.60252 0.00001 0.00000 -0.00209 -0.00207 0.60044 D70 -2.95748 0.00013 0.00000 0.00283 0.00285 -2.95463 D71 1.91231 0.00006 0.00000 0.00525 0.00524 1.91755 D72 -2.71745 -0.00007 0.00000 -0.00055 -0.00054 -2.71800 D73 0.00574 0.00005 0.00000 0.00437 0.00438 0.01011 D74 -0.39767 0.00006 0.00000 0.00122 0.00123 -0.39644 D75 -2.14844 0.00000 0.00000 0.00410 0.00410 -2.14434 D76 1.39160 -0.00015 0.00000 -0.00155 -0.00155 1.39005 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.023653 0.001800 NO RMS Displacement 0.004840 0.001200 NO Predicted change in Energy=-2.493596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685527 -0.998866 0.627253 2 1 0 -0.883528 -1.722229 0.417069 3 1 0 -2.562696 -1.408025 1.148883 4 6 0 -1.393391 0.350027 0.715445 5 1 0 -0.358477 0.699271 0.583508 6 1 0 -2.039439 1.015483 1.305292 7 6 0 -2.576302 -1.427434 -1.250448 8 1 0 -1.601932 -1.241834 -1.727991 9 1 0 -2.837598 -2.488534 -1.134602 10 6 0 -3.569926 -0.467346 -1.252092 11 1 0 -4.623498 -0.773480 -1.150061 12 6 0 -3.262940 0.893345 -1.166436 13 1 0 -4.086141 1.607099 -1.002209 14 6 0 -1.954646 1.327664 -1.078051 15 1 0 -1.142769 0.796741 -1.598397 16 1 0 -1.737289 2.377128 -0.835844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100287 0.000000 3 H 1.099515 1.858461 0.000000 4 C 1.382980 2.154816 2.155433 0.000000 5 H 2.155608 2.483353 3.101439 1.100193 0.000000 6 H 2.154668 3.101634 2.484281 1.099149 1.856501 7 C 2.122006 2.394369 2.399448 2.902306 3.578409 8 H 2.369218 2.312610 3.037612 2.923676 3.264520 9 H 2.578858 2.610229 2.541136 3.683183 4.388626 10 C 2.713929 3.402582 2.768406 3.045752 3.878637 11 H 3.441122 4.164540 3.151935 3.895635 4.833701 12 C 3.047297 3.874315 3.338764 2.707745 3.396450 13 H 3.899891 4.832753 4.004879 3.432414 4.151401 14 C 2.897107 3.561534 3.579518 2.118350 2.388181 15 H 2.910724 3.236437 3.797991 2.369859 2.320630 16 H 3.679765 4.370746 4.352910 2.575636 2.594395 6 7 8 9 10 6 H 0.000000 7 C 3.576013 0.000000 8 H 3.806270 1.100860 0.000000 9 H 4.343763 1.098922 1.852901 0.000000 10 C 3.328872 1.381688 2.167790 2.152977 0.000000 11 H 3.988297 2.151452 3.111788 2.476103 1.101881 12 C 2.760672 2.421682 2.762840 3.408671 1.397518 13 H 3.140630 3.398474 3.848957 4.283760 2.152264 14 C 2.405196 2.829618 2.673789 3.917418 2.421049 15 H 3.046847 2.668903 2.093660 3.725666 2.758430 16 H 2.555354 3.917975 3.729763 4.997460 3.409230 11 12 13 14 15 11 H 0.000000 12 C 2.151672 0.000000 13 H 2.444948 1.101850 0.000000 14 C 3.397464 1.381332 2.151071 0.000000 15 H 3.844747 2.165883 3.110556 1.100811 0.000000 16 H 4.284305 2.153721 2.477444 1.098764 1.852718 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 -1.451403 -0.704322 -0.247689 2 1 0 -1.988898 -1.252717 0.540343 3 1 0 -1.293800 -1.260093 -1.183218 4 6 0 -1.460834 0.678600 -0.256147 5 1 0 -2.011964 1.230444 0.519836 6 1 0 -1.308204 1.224102 -1.198092 7 6 0 0.399901 -1.413003 0.509515 8 1 0 0.102741 -1.052523 1.506331 9 1 0 0.298596 -2.497391 0.362985 10 6 0 1.262159 -0.685541 -0.288213 11 1 0 1.855200 -1.200879 -1.060788 12 6 0 1.246543 0.711888 -0.285834 13 1 0 1.829103 1.243923 -1.055013 14 6 0 0.368959 1.416440 0.515122 15 1 0 0.078978 1.041001 1.508470 16 1 0 0.246300 2.499771 0.378621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745233 3.8587839 2.4538369 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 142.1970526252 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000344 0.000253 0.008862 Ang= 1.02 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) = 0.111659298465 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000223658 0.000408557 0.000119795 2 1 -0.000104019 0.000025421 0.000012644 3 1 -0.000007879 0.000051050 0.000067607 4 6 0.000305587 -0.000663407 0.000165934 5 1 0.000101049 -0.000110017 -0.000133454 6 1 -0.000335664 0.000167300 0.000088484 7 6 -0.000062512 0.000159703 -0.000254707 8 1 -0.000066522 -0.000026210 0.000089770 9 1 0.000032408 0.000045783 -0.000052574 10 6 -0.000023016 -0.000350253 0.000157508 11 1 -0.000006878 -0.000021109 0.000019485 12 6 -0.000400247 0.000289783 -0.000246049 13 1 -0.000057147 -0.000045806 0.000056090 14 6 0.000281848 -0.000040590 -0.000221041 15 1 0.000197230 0.000080926 0.000088350 16 1 -0.000077896 0.000028868 0.000042159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663407 RMS 0.000191874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437459 RMS 0.000074232 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 29 30 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 --- -0.02772 -0.00004 0.00628 0.00780 0.01030 Eigenvalues --- 0.01192 0.01414 0.01707 0.01753 0.01953 Eigenvalues --- 0.02227 0.02289 0.02521 0.02736 0.02924 Eigenvalues --- 0.03418 0.03777 0.03923 0.04207 0.04416 Eigenvalues --- 0.04685 0.05344 0.05693 0.05765 0.07715 Eigenvalues --- 0.08150 0.10177 0.10738 0.28011 0.31349 Eigenvalues --- 0.31544 0.33498 0.35228 0.35998 0.36643 Eigenvalues --- 0.37260 0.37883 0.37976 0.45999 0.52777 Eigenvalues --- 0.59054 0.686831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 R10 1 0.48666 0.34740 0.25743 0.20156 0.17786 D50 D1 D52 D10 D66 1 0.17777 -0.16610 0.16524 0.14329 -0.13773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00029 -0.01533 0.00019 -0.02772 2 R2 -0.00517 -0.01694 0.00010 -0.00004 3 R3 0.03231 -0.10357 0.00003 0.00628 4 R4 -0.05798 0.48666 0.00003 0.00780 5 R5 0.18743 0.04053 0.00006 0.01030 6 R6 0.38516 0.11456 0.00001 0.01192 7 R7 0.00159 0.00244 -0.00001 0.01414 8 R8 -0.01780 -0.03605 0.00004 0.01707 9 R9 -0.00949 0.34740 0.00008 0.01753 10 R10 0.17377 0.17786 -0.00005 0.01953 11 R11 0.42858 0.25743 0.00000 0.02227 12 R12 0.00068 -0.01787 0.00003 0.02289 13 R13 -0.00020 -0.00970 -0.00007 0.02521 14 R14 0.04108 -0.08914 0.00012 0.02736 15 R15 -0.00343 0.00302 0.00004 0.02924 16 R16 -0.02487 0.06294 0.00001 0.03418 17 R17 -0.00345 -0.00178 -0.00009 0.03777 18 R18 0.02372 -0.06312 0.00008 0.03923 19 R19 0.00230 -0.00096 0.00000 0.04207 20 R20 -0.00015 -0.00254 -0.00014 0.04416 21 A1 -0.01401 -0.00006 -0.00006 0.04685 22 A2 -0.01780 0.05982 -0.00002 0.05344 23 A3 0.07733 -0.09941 0.00022 0.05693 24 A4 -0.02224 0.02971 0.00002 0.05765 25 A5 0.07440 -0.09596 -0.00007 0.07715 26 A6 -0.02099 -0.02169 -0.00015 0.08150 27 A7 -0.06269 0.09072 -0.00007 0.10177 28 A8 -0.06089 0.09848 -0.00005 0.10738 29 A9 -0.01972 0.03177 0.00005 0.28011 30 A10 -0.02779 0.03004 -0.00007 0.31349 31 A11 0.00495 -0.00721 0.00000 0.31544 32 A12 -0.00979 -0.05301 -0.00003 0.33498 33 A13 0.06506 0.01905 -0.00027 0.35228 34 A14 0.06624 -0.04304 0.00029 0.35998 35 A15 -0.03394 -0.02312 -0.00005 0.36643 36 A16 -0.07301 0.03041 0.00006 0.37260 37 A17 0.04977 -0.11293 0.00019 0.37883 38 A18 -0.06217 -0.05748 0.00005 0.37976 39 A19 0.12531 -0.02933 -0.00049 0.45999 40 A20 -0.00249 0.00415 -0.00007 0.52777 41 A21 -0.03435 0.03911 0.00033 0.59054 42 A22 -0.01032 0.03424 0.00002 0.68683 43 A23 -0.03852 0.10654 0.000001000.00000 44 A24 -0.09614 0.05710 0.000001000.00000 45 A25 0.07154 0.01107 0.000001000.00000 46 A26 -0.01498 -0.02483 0.000001000.00000 47 A27 -0.00478 0.00059 0.000001000.00000 48 A28 -0.01758 0.02715 0.000001000.00000 49 A29 0.01668 -0.02164 0.000001000.00000 50 A30 -0.02471 -0.00585 0.000001000.00000 51 A31 0.09030 0.04737 0.000001000.00000 52 A32 -0.10231 -0.00345 0.000001000.00000 53 A33 0.02194 -0.01156 0.000001000.00000 54 A34 -0.00973 0.01209 0.000001000.00000 55 A35 -0.01691 0.00553 0.000001000.00000 56 A36 0.11637 0.01661 0.000001000.00000 57 A37 0.05093 -0.10458 0.000001000.00000 58 A38 -0.04369 0.04249 0.000001000.00000 59 A39 -0.03931 -0.00471 0.000001000.00000 60 A40 -0.01207 0.02743 0.000001000.00000 61 A41 0.00009 -0.00736 0.000001000.00000 62 A42 -0.02172 0.09365 0.000001000.00000 63 D1 0.10631 -0.16610 0.000001000.00000 64 D2 -0.03180 0.06014 0.000001000.00000 65 D3 -0.09142 0.20156 0.000001000.00000 66 D4 0.04571 -0.03276 0.000001000.00000 67 D5 0.02791 -0.12196 0.000001000.00000 68 D6 0.17607 -0.13106 0.000001000.00000 69 D7 0.10323 -0.08713 0.000001000.00000 70 D8 -0.11477 0.10846 0.000001000.00000 71 D9 0.03339 0.09935 0.000001000.00000 72 D10 -0.03945 0.14329 0.000001000.00000 73 D11 -0.04639 -0.01226 0.000001000.00000 74 D12 0.10177 -0.02137 0.000001000.00000 75 D13 0.02893 0.02257 0.000001000.00000 76 D14 0.00065 -0.00779 0.000001000.00000 77 D15 0.00441 -0.03219 0.000001000.00000 78 D16 0.01715 -0.02501 0.000001000.00000 79 D17 0.01299 -0.00558 0.000001000.00000 80 D18 0.01675 -0.02998 0.000001000.00000 81 D19 0.02949 -0.02280 0.000001000.00000 82 D20 0.00981 0.00928 0.000001000.00000 83 D21 0.01357 -0.01513 0.000001000.00000 84 D22 0.02631 -0.00794 0.000001000.00000 85 D23 0.04337 -0.09082 0.000001000.00000 86 D24 -0.04676 0.06457 0.000001000.00000 87 D25 -0.08146 0.05261 0.000001000.00000 88 D26 -0.04375 0.02498 0.000001000.00000 89 D27 0.06956 0.01764 0.000001000.00000 90 D28 -0.07597 0.04546 0.000001000.00000 91 D29 0.02766 0.00625 0.000001000.00000 92 D30 -0.06567 -0.00941 0.000001000.00000 93 D31 0.07774 -0.03769 0.000001000.00000 94 D32 -0.02504 -0.03724 0.000001000.00000 95 D33 -0.07603 -0.03175 0.000001000.00000 96 D34 -0.05428 -0.00954 0.000001000.00000 97 D35 -0.06218 0.01764 0.000001000.00000 98 D36 -0.06848 0.00931 0.000001000.00000 99 D37 -0.04674 0.03152 0.000001000.00000 100 D38 -0.05464 0.05871 0.000001000.00000 101 D39 -0.07617 -0.04374 0.000001000.00000 102 D40 -0.05442 -0.02153 0.000001000.00000 103 D41 -0.06232 0.00566 0.000001000.00000 104 D42 -0.07598 0.06463 0.000001000.00000 105 D43 0.01279 -0.05425 0.000001000.00000 106 D44 0.05897 -0.05240 0.000001000.00000 107 D45 0.00144 -0.07162 0.000001000.00000 108 D46 0.03018 0.10458 0.000001000.00000 109 D47 0.15912 -0.11153 0.000001000.00000 110 D48 -0.03108 -0.01645 0.000001000.00000 111 D49 -0.06635 0.02104 0.000001000.00000 112 D50 -0.12417 0.17777 0.000001000.00000 113 D51 -0.16081 0.12775 0.000001000.00000 114 D52 -0.19608 0.16524 0.000001000.00000 115 D53 0.01008 -0.04297 0.000001000.00000 116 D54 -0.02656 -0.09300 0.000001000.00000 117 D55 -0.06183 -0.05551 0.000001000.00000 118 D56 0.01951 0.02539 0.000001000.00000 119 D57 -0.08155 -0.02331 0.000001000.00000 120 D58 -0.11391 0.01683 0.000001000.00000 121 D59 0.13932 -0.02460 0.000001000.00000 122 D60 0.03826 -0.07330 0.000001000.00000 123 D61 0.00590 -0.03316 0.000001000.00000 124 D62 0.10239 0.01457 0.000001000.00000 125 D63 0.00133 -0.03413 0.000001000.00000 126 D64 -0.03102 0.00601 0.000001000.00000 127 D65 -0.00326 -0.02292 0.000001000.00000 128 D66 0.12084 -0.13773 0.000001000.00000 129 D67 -0.02376 -0.09599 0.000001000.00000 130 D68 0.09015 -0.00552 0.000001000.00000 131 D69 0.21425 -0.12033 0.000001000.00000 132 D70 0.06965 -0.07859 0.000001000.00000 133 D71 0.06124 0.03343 0.000001000.00000 134 D72 0.18533 -0.08138 0.000001000.00000 135 D73 0.04073 -0.03964 0.000001000.00000 136 D74 0.02926 0.01363 0.000001000.00000 137 D75 -0.13458 0.05837 0.000001000.00000 138 D76 0.00488 0.01096 0.000001000.00000 RFO step: Lambda0=1.368769313D-06 Lambda=-1.24527894D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.06398878 RMS(Int)= 0.00424879 Iteration 2 RMS(Cart)= 0.00377221 RMS(Int)= 0.00197441 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00197440 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07924 -0.00011 0.00000 0.00024 0.00042 2.07966 R2 2.07778 0.00002 0.00000 -0.00176 -0.00004 2.07774 R3 2.61345 -0.00044 0.00000 -0.00686 -0.00666 2.60680 R4 4.01001 0.00013 0.00000 -0.03223 -0.03651 3.97351 R5 4.37020 0.00003 0.00000 0.10064 0.10321 4.47341 R6 5.23153 0.00003 0.00000 -0.08515 -0.08479 5.14674 R7 2.07906 0.00010 0.00000 0.00140 0.00233 2.08139 R8 2.07709 0.00031 0.00000 0.01021 0.01215 2.08924 R9 4.00310 0.00013 0.00000 0.02694 0.02205 4.02515 R10 4.38536 -0.00004 0.00000 -0.10791 -0.10570 4.27966 R11 5.21691 0.00012 0.00000 0.13298 0.13323 5.35015 R12 2.08032 -0.00008 0.00000 -0.00092 -0.00125 2.07907 R13 2.07666 -0.00006 0.00000 -0.00145 -0.00145 2.07521 R14 2.61101 -0.00012 0.00000 -0.00227 -0.00216 2.60885 R15 2.08225 0.00001 0.00000 -0.00024 -0.00024 2.08201 R16 2.64093 0.00014 0.00000 -0.00029 -0.00045 2.64047 R17 2.08219 0.00002 0.00000 -0.00186 -0.00186 2.08034 R18 2.61034 0.00035 0.00000 0.00820 0.00864 2.61898 R19 2.08023 0.00010 0.00000 0.00047 0.00131 2.08154 R20 2.07636 0.00002 0.00000 0.00059 0.00059 2.07696 A1 2.01250 -0.00001 0.00000 -0.01432 -0.01485 1.99765 A2 2.09375 -0.00002 0.00000 0.00639 0.00719 2.10094 A3 1.57496 0.00001 0.00000 -0.01654 -0.01549 1.55947 A4 2.09581 0.00002 0.00000 -0.00449 -0.00393 2.09187 A5 1.58055 -0.00002 0.00000 0.05186 0.05393 1.63448 A6 1.91993 0.00001 0.00000 -0.00743 -0.01301 1.90692 A7 1.38390 0.00000 0.00000 -0.03819 -0.04167 1.34223 A8 1.32055 0.00004 0.00000 0.01395 0.01087 1.33143 A9 2.09517 -0.00002 0.00000 -0.01420 -0.01245 2.08271 A10 2.09505 -0.00005 0.00000 0.00577 0.00636 2.10141 A11 1.91790 0.00006 0.00000 0.00644 0.00132 1.91923 A12 2.00983 0.00008 0.00000 0.01310 0.01193 2.02176 A13 1.57199 -0.00003 0.00000 0.02115 0.02121 1.59320 A14 1.59000 -0.00005 0.00000 -0.03673 -0.03440 1.55560 A15 1.37777 0.00005 0.00000 0.03852 0.03456 1.41234 A16 1.32146 0.00006 0.00000 -0.02663 -0.02953 1.29192 A17 1.54905 -0.00004 0.00000 0.02276 0.02231 1.57136 A18 1.77373 0.00000 0.00000 0.00228 0.00180 1.77553 A19 1.73412 0.00004 0.00000 -0.01024 -0.01126 1.72285 A20 2.00311 -0.00001 0.00000 -0.00211 -0.00244 2.00067 A21 2.11629 0.00007 0.00000 -0.00993 -0.00920 2.10709 A22 2.09449 -0.00006 0.00000 0.00625 0.00658 2.10107 A23 1.40764 0.00004 0.00000 -0.07485 -0.07606 1.33158 A24 1.04860 0.00002 0.00000 0.05347 0.05317 1.10177 A25 1.74484 0.00000 0.00000 0.00289 0.00539 1.75023 A26 1.76987 -0.00002 0.00000 -0.03835 -0.04240 1.72747 A27 2.08799 0.00001 0.00000 0.00319 0.00323 2.09122 A28 2.11591 -0.00003 0.00000 -0.00424 -0.00546 2.11044 A29 2.06561 0.00002 0.00000 0.00438 0.00510 2.07071 A30 1.76737 -0.00008 0.00000 0.03777 0.03347 1.80084 A31 1.74062 0.00001 0.00000 0.03124 0.03323 1.77384 A32 1.05761 0.00002 0.00000 -0.05885 -0.05890 0.99871 A33 2.06659 0.00000 0.00000 -0.00246 -0.00212 2.06447 A34 2.11543 -0.00012 0.00000 -0.00517 -0.00661 2.10882 A35 2.08793 0.00011 0.00000 0.00959 0.01032 2.09825 A36 1.73149 -0.00003 0.00000 0.02019 0.01929 1.75078 A37 1.55301 -0.00004 0.00000 -0.02300 -0.02388 1.52912 A38 1.77395 0.00003 0.00000 -0.00329 -0.00371 1.77024 A39 2.11372 0.00011 0.00000 0.02067 0.02070 2.13441 A40 2.09645 -0.00008 0.00000 -0.01298 -0.01249 2.08396 A41 2.00310 -0.00001 0.00000 -0.00518 -0.00486 1.99824 A42 1.39497 0.00006 0.00000 0.08019 0.07807 1.47304 D1 1.97451 -0.00004 0.00000 0.09193 0.08976 2.06427 D2 -1.58837 -0.00004 0.00000 0.06011 0.06109 -1.52728 D3 -2.08236 0.00005 0.00000 0.01085 0.01384 -2.06852 D4 1.48106 0.00006 0.00000 0.03989 0.03944 1.52050 D5 -0.00847 -0.00001 0.00000 0.12146 0.12139 0.11292 D6 -2.70285 -0.00006 0.00000 0.10628 0.10338 -2.59947 D7 1.77462 -0.00001 0.00000 0.14533 0.14266 1.91727 D8 2.69169 -0.00001 0.00000 0.08593 0.08878 2.78048 D9 -0.00269 -0.00007 0.00000 0.07075 0.07077 0.06808 D10 -1.80840 -0.00002 0.00000 0.10980 0.11005 -1.69835 D11 -1.79595 -0.00002 0.00000 0.14404 0.14602 -1.64992 D12 1.79286 -0.00008 0.00000 0.12887 0.12801 1.92087 D13 -0.01286 -0.00003 0.00000 0.16792 0.16729 0.15443 D14 -0.90557 -0.00001 0.00000 -0.15162 -0.15183 -1.05740 D15 1.10240 -0.00003 0.00000 -0.14868 -0.14920 0.95320 D16 -3.02601 -0.00008 0.00000 -0.14485 -0.14554 3.11164 D17 -2.91814 0.00000 0.00000 -0.13756 -0.13707 -3.05521 D18 -0.91017 -0.00002 0.00000 -0.13462 -0.13444 -1.04461 D19 1.24461 -0.00007 0.00000 -0.13079 -0.13077 1.11383 D20 1.22740 -0.00002 0.00000 -0.15355 -0.15339 1.07401 D21 -3.04782 -0.00004 0.00000 -0.15061 -0.15075 3.08461 D22 -0.89304 -0.00009 0.00000 -0.14678 -0.14709 -1.04013 D23 -0.83969 -0.00003 0.00000 -0.12040 -0.11760 -0.95729 D24 1.02195 -0.00004 0.00000 -0.11309 -0.11330 0.90865 D25 3.09117 -0.00003 0.00000 -0.11706 -0.11718 2.97399 D26 -1.06576 -0.00002 0.00000 -0.12410 -0.12361 -1.18937 D27 1.57746 0.00006 0.00000 0.06138 0.06032 1.63778 D28 -1.99054 0.00008 0.00000 0.07447 0.07653 -1.91401 D29 -0.39796 0.00001 0.00000 0.04398 0.04871 -0.34924 D30 -1.48685 0.00001 0.00000 0.02991 0.03020 -1.45665 D31 2.08111 -0.00002 0.00000 0.02206 0.01872 2.09984 D32 0.49997 0.00004 0.00000 0.01563 0.01153 0.51150 D33 0.91607 0.00004 0.00000 -0.13973 -0.13955 0.77652 D34 -1.20226 -0.00006 0.00000 -0.15819 -0.15759 -1.35985 D35 3.07209 -0.00004 0.00000 -0.14760 -0.14736 2.92474 D36 3.04884 0.00001 0.00000 -0.14464 -0.14358 2.90526 D37 0.93051 -0.00009 0.00000 -0.16310 -0.16163 0.76888 D38 -1.07832 -0.00007 0.00000 -0.15250 -0.15139 -1.22971 D39 -1.22441 0.00010 0.00000 -0.13145 -0.13196 -1.35637 D40 2.94045 0.00000 0.00000 -0.14991 -0.15001 2.79044 D41 0.93162 0.00002 0.00000 -0.13932 -0.13977 0.79185 D42 0.85938 -0.00005 0.00000 -0.13037 -0.13227 0.72711 D43 1.08345 -0.00002 0.00000 -0.12464 -0.12519 0.95827 D44 -3.07469 -0.00004 0.00000 -0.10438 -0.10291 3.10558 D45 -1.00422 0.00008 0.00000 -0.10385 -0.10348 -1.10770 D46 -1.39529 0.00000 0.00000 0.03146 0.02859 -1.36669 D47 2.13789 0.00000 0.00000 0.04554 0.04031 2.17819 D48 -1.92213 0.00001 0.00000 -0.00640 -0.00615 -1.92827 D49 1.03959 0.00002 0.00000 0.01578 0.01411 1.05369 D50 -2.09408 0.00003 0.00000 0.01034 0.01409 -2.07999 D51 2.71596 0.00002 0.00000 -0.02501 -0.02372 2.69224 D52 -0.60551 0.00003 0.00000 -0.00283 -0.00347 -0.60898 D53 1.45921 0.00002 0.00000 0.02722 0.02872 1.48793 D54 -0.01393 0.00001 0.00000 -0.00813 -0.00909 -0.02302 D55 2.94778 0.00002 0.00000 0.01405 0.01116 2.95895 D56 -0.00829 -0.00001 0.00000 0.11962 0.11941 0.11112 D57 -1.88757 0.00003 0.00000 0.05926 0.05833 -1.82924 D58 1.07927 -0.00002 0.00000 0.07298 0.07005 1.14932 D59 -1.08668 -0.00003 0.00000 0.07871 0.08128 -1.00540 D60 -2.96597 0.00001 0.00000 0.01835 0.02021 -2.94576 D61 0.00088 -0.00003 0.00000 0.03207 0.03192 0.03280 D62 1.87727 -0.00002 0.00000 0.10051 0.10113 1.97840 D63 -0.00201 0.00002 0.00000 0.04015 0.04005 0.03804 D64 2.96483 -0.00002 0.00000 0.05386 0.05177 3.01661 D65 0.44426 0.00004 0.00000 0.02891 0.02673 0.47099 D66 2.09190 0.00000 0.00000 0.01841 0.01484 2.10673 D67 -1.46318 0.00004 0.00000 0.02422 0.02316 -1.44001 D68 -1.04719 0.00005 0.00000 0.01426 0.01588 -1.03131 D69 0.60044 0.00001 0.00000 0.00376 0.00399 0.60443 D70 -2.95463 0.00005 0.00000 0.00957 0.01231 -2.94232 D71 1.91755 0.00000 0.00000 0.02693 0.02655 1.94411 D72 -2.71800 -0.00004 0.00000 0.01643 0.01466 -2.70333 D73 0.01011 0.00000 0.00000 0.02224 0.02299 0.03311 D74 -0.39644 0.00001 0.00000 0.04625 0.04984 -0.34661 D75 -2.14434 0.00005 0.00000 0.03477 0.04025 -2.10409 D76 1.39005 0.00003 0.00000 0.03142 0.03438 1.42443 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.285323 0.001800 NO RMS Displacement 0.063999 0.001200 NO Predicted change in Energy=-1.230474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743078 -0.989035 0.648778 2 1 0 -1.006690 -1.794600 0.507659 3 1 0 -2.657810 -1.295735 1.176116 4 6 0 -1.336538 0.328557 0.688494 5 1 0 -0.285434 0.575661 0.471107 6 1 0 -1.888453 1.066186 1.299723 7 6 0 -2.535799 -1.413243 -1.251996 8 1 0 -1.562738 -1.181622 -1.710185 9 1 0 -2.758058 -2.485307 -1.167017 10 6 0 -3.559205 -0.486739 -1.263282 11 1 0 -4.605988 -0.826019 -1.208538 12 6 0 -3.291476 0.880154 -1.152311 13 1 0 -4.135799 1.564588 -0.977446 14 6 0 -1.988279 1.343943 -1.066840 15 1 0 -1.155158 0.859811 -1.600535 16 1 0 -1.805597 2.392413 -0.792406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100507 0.000000 3 H 1.099493 1.849838 0.000000 4 C 1.379458 2.156223 2.149852 0.000000 5 H 2.145826 2.477838 3.102794 1.101425 0.000000 6 H 2.160740 3.096605 2.487139 1.105580 1.869997 7 C 2.102689 2.362201 2.434014 2.870122 3.462509 8 H 2.373672 2.367227 3.089165 2.843496 3.078569 9 H 2.562445 2.519705 2.629716 3.658070 4.262258 10 C 2.684509 3.370767 2.723536 3.068287 3.854137 11 H 3.416496 4.103465 3.114900 3.952351 4.842840 12 C 3.022470 3.889737 3.249246 2.741278 3.429941 13 H 3.858848 4.825039 3.873464 3.484105 4.231027 14 C 2.906244 3.645959 3.528034 2.130017 2.419756 15 H 2.970402 3.392996 3.822843 2.356858 2.264699 16 H 3.676290 4.456400 4.266589 2.583134 2.684763 6 7 8 9 10 6 H 0.000000 7 C 3.616338 0.000000 8 H 3.770713 1.100196 0.000000 9 H 4.410683 1.098154 1.850247 0.000000 10 C 3.431032 1.380543 2.160663 2.155314 0.000000 11 H 4.154132 2.152302 3.104750 2.483909 1.101755 12 C 2.831175 2.416745 2.747850 3.407503 1.397278 13 H 3.237973 3.391586 3.833955 4.282027 2.149907 14 C 2.384897 2.817115 2.640731 3.907142 2.420288 15 H 2.998634 2.682242 2.084609 3.734574 2.776036 16 H 2.478456 3.902235 3.697976 4.983941 3.403877 11 12 13 14 15 11 H 0.000000 12 C 2.154560 0.000000 13 H 2.447342 1.100867 0.000000 14 C 3.403119 1.385904 2.160675 0.000000 15 H 3.860558 2.182928 3.125567 1.101501 0.000000 16 H 4.286451 2.150417 2.479793 1.099079 1.850679 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 -1.434168 -0.683144 -0.308672 2 1 0 -2.002810 -1.313588 0.391544 3 1 0 -1.238429 -1.149435 -1.284962 4 6 0 -1.474173 0.691432 -0.199837 5 1 0 -1.992291 1.149949 0.657165 6 1 0 -1.374629 1.326998 -1.098978 7 6 0 0.353335 -1.394318 0.540070 8 1 0 0.054065 -0.983722 1.515919 9 1 0 0.229448 -2.481170 0.443396 10 6 0 1.249728 -0.719456 -0.264255 11 1 0 1.860065 -1.277269 -0.992401 12 6 0 1.264938 0.677059 -0.307889 13 1 0 1.859432 1.167976 -1.093690 14 6 0 0.405962 1.421763 0.484768 15 1 0 0.110729 1.100021 1.496018 16 1 0 0.300691 2.500223 0.300876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978872 3.8522144 2.4611583 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 142.2471496183 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002271 0.001480 0.008260 Ang= 1.00 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) = 0.112232865675 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.001041648 -0.005662816 0.000232218 2 1 0.000806649 0.000239303 -0.000894164 3 1 -0.000822291 -0.000007962 -0.000102200 4 6 -0.000661635 0.007333682 0.000325302 5 1 -0.000916816 0.000953152 0.001317562 6 1 0.002193737 -0.002800271 -0.002413515 7 6 0.002112712 -0.001918304 0.001021574 8 1 0.001214778 -0.000383359 0.000182019 9 1 -0.000659593 -0.000436010 0.000004633 10 6 -0.003183201 0.002702376 -0.001081157 11 1 0.000098954 0.000067499 0.001112720 12 6 0.005087363 -0.000974352 -0.001328269 13 1 0.000510384 0.000806452 0.000183182 14 6 -0.002997039 0.000102316 0.002298536 15 1 -0.002074419 -0.000188978 -0.000570050 16 1 0.000332065 0.000167271 -0.000288390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333682 RMS 0.001998524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005090647 RMS 0.000789662 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 26 30 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 --- -0.02894 0.00109 0.00538 0.00831 0.01084 Eigenvalues --- 0.01196 0.01430 0.01725 0.01754 0.01927 Eigenvalues --- 0.02228 0.02287 0.02552 0.02733 0.02939 Eigenvalues --- 0.03428 0.03794 0.03948 0.04226 0.04414 Eigenvalues --- 0.04693 0.05370 0.05731 0.05785 0.07787 Eigenvalues --- 0.08250 0.10236 0.10782 0.28453 0.31362 Eigenvalues --- 0.31608 0.33989 0.35400 0.36327 0.36688 Eigenvalues --- 0.37283 0.37954 0.38113 0.46473 0.52780 Eigenvalues --- 0.59720 0.689921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 R10 1 0.48980 0.33894 0.23006 0.20237 0.20196 D50 D1 D52 D10 D6 1 0.18007 -0.17629 0.16844 0.13868 -0.13841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00002 -0.01362 -0.00093 -0.02894 2 R2 -0.00297 -0.01873 -0.00088 0.00109 3 R3 0.02902 -0.10586 0.00034 0.00538 4 R4 -0.06864 0.48980 -0.00050 0.00831 5 R5 0.19108 0.03421 -0.00053 0.01084 6 R6 0.33191 0.09693 -0.00021 0.01196 7 R7 0.00191 0.00209 0.00044 0.01430 8 R8 -0.01725 -0.02819 -0.00028 0.01725 9 R9 -0.01058 0.33894 -0.00025 0.01754 10 R10 0.13559 0.20196 -0.00032 0.01927 11 R11 0.42124 0.23006 -0.00026 0.02228 12 R12 0.00089 -0.01650 0.00014 0.02287 13 R13 -0.00065 -0.00998 0.00107 0.02552 14 R14 0.03790 -0.08847 -0.00099 0.02733 15 R15 -0.00347 0.00315 -0.00088 0.02939 16 R16 -0.02233 0.06472 -0.00001 0.03428 17 R17 -0.00382 -0.00238 -0.00001 0.03794 18 R18 0.02538 -0.05805 -0.00056 0.03948 19 R19 0.00118 -0.00104 0.00004 0.04226 20 R20 -0.00015 -0.00300 0.00030 0.04414 21 A1 -0.01827 0.00272 0.00017 0.04693 22 A2 -0.01532 0.06060 0.00040 0.05370 23 A3 0.06860 -0.10001 -0.00108 0.05731 24 A4 -0.02249 0.03547 -0.00019 0.05785 25 A5 0.08016 -0.10648 0.00158 0.07787 26 A6 -0.02118 -0.01832 0.00117 0.08250 27 A7 -0.06502 0.09009 0.00093 0.10236 28 A8 -0.05650 0.10235 0.00010 0.10782 29 A9 -0.02051 0.03695 -0.00083 0.28453 30 A10 -0.02359 0.02405 0.00075 0.31362 31 A11 0.00286 -0.01106 0.00086 0.31608 32 A12 -0.00611 -0.05328 0.00060 0.33989 33 A13 0.06552 0.01617 0.00198 0.35400 34 A14 0.05541 -0.03456 0.00373 0.36327 35 A15 -0.02680 -0.02549 -0.00024 0.36688 36 A16 -0.07701 0.03054 -0.00043 0.37283 37 A17 0.05405 -0.11787 0.00086 0.37954 38 A18 -0.05543 -0.05092 -0.00259 0.38113 39 A19 0.11061 -0.03488 0.00463 0.46473 40 A20 -0.00234 0.00528 0.00242 0.52780 41 A21 -0.03421 0.04213 -0.00381 0.59720 42 A22 -0.01010 0.03449 0.00205 0.68992 43 A23 -0.05156 0.10638 0.000001000.00000 44 A24 -0.07980 0.06099 0.000001000.00000 45 A25 0.07338 0.00809 0.000001000.00000 46 A26 -0.02380 -0.02629 0.000001000.00000 47 A27 -0.00667 0.00015 0.000001000.00000 48 A28 -0.01275 0.03044 0.000001000.00000 49 A29 0.01556 -0.02543 0.000001000.00000 50 A30 -0.01940 -0.00660 0.000001000.00000 51 A31 0.09303 0.03745 0.000001000.00000 52 A32 -0.10702 0.00721 0.000001000.00000 53 A33 0.02022 -0.00904 0.000001000.00000 54 A34 -0.00893 0.00602 0.000001000.00000 55 A35 -0.01466 0.00889 0.000001000.00000 56 A36 0.10954 0.00772 0.000001000.00000 57 A37 0.04086 -0.09033 0.000001000.00000 58 A38 -0.03873 0.03725 0.000001000.00000 59 A39 -0.03285 -0.00576 0.000001000.00000 60 A40 -0.01166 0.02957 0.000001000.00000 61 A41 -0.00131 -0.00843 0.000001000.00000 62 A42 -0.00506 0.07879 0.000001000.00000 63 D1 0.11445 -0.17629 0.000001000.00000 64 D2 -0.01911 0.05693 0.000001000.00000 65 D3 -0.08213 0.20237 0.000001000.00000 66 D4 0.04868 -0.03661 0.000001000.00000 67 D5 0.05837 -0.13091 0.000001000.00000 68 D6 0.19214 -0.13841 0.000001000.00000 69 D7 0.13204 -0.09924 0.000001000.00000 70 D8 -0.08115 0.10701 0.000001000.00000 71 D9 0.05263 0.09951 0.000001000.00000 72 D10 -0.00748 0.13868 0.000001000.00000 73 D11 -0.00614 -0.02212 0.000001000.00000 74 D12 0.12763 -0.02962 0.000001000.00000 75 D13 0.06753 0.00955 0.000001000.00000 76 D14 -0.03076 -0.01099 0.000001000.00000 77 D15 -0.02620 -0.03766 0.000001000.00000 78 D16 -0.01600 -0.02940 0.000001000.00000 79 D17 -0.01822 -0.00546 0.000001000.00000 80 D18 -0.01366 -0.03213 0.000001000.00000 81 D19 -0.00347 -0.02388 0.000001000.00000 82 D20 -0.02384 0.01009 0.000001000.00000 83 D21 -0.01928 -0.01658 0.000001000.00000 84 D22 -0.00909 -0.00832 0.000001000.00000 85 D23 0.02016 -0.10487 0.000001000.00000 86 D24 -0.06581 0.06279 0.000001000.00000 87 D25 -0.10300 0.05499 0.000001000.00000 88 D26 -0.07216 0.02233 0.000001000.00000 89 D27 0.08055 0.00786 0.000001000.00000 90 D28 -0.05130 0.03234 0.000001000.00000 91 D29 0.04188 0.00072 0.000001000.00000 92 D30 -0.05686 -0.00898 0.000001000.00000 93 D31 0.07566 -0.03671 0.000001000.00000 94 D32 -0.02400 -0.03830 0.000001000.00000 95 D33 -0.11270 -0.02326 0.000001000.00000 96 D34 -0.09421 -0.00082 0.000001000.00000 97 D35 -0.09938 0.02440 0.000001000.00000 98 D36 -0.10544 0.02150 0.000001000.00000 99 D37 -0.08694 0.04393 0.000001000.00000 100 D38 -0.09211 0.06916 0.000001000.00000 101 D39 -0.11097 -0.03250 0.000001000.00000 102 D40 -0.09248 -0.01007 0.000001000.00000 103 D41 -0.09765 0.01516 0.000001000.00000 104 D42 -0.10602 0.06641 0.000001000.00000 105 D43 -0.01955 -0.05543 0.000001000.00000 106 D44 0.03344 -0.05254 0.000001000.00000 107 D45 -0.02939 -0.06602 0.000001000.00000 108 D46 0.03056 0.09510 0.000001000.00000 109 D47 0.15268 -0.12351 0.000001000.00000 110 D48 -0.03452 -0.01885 0.000001000.00000 111 D49 -0.06138 0.01661 0.000001000.00000 112 D50 -0.11000 0.18007 0.000001000.00000 113 D51 -0.15884 0.13298 0.000001000.00000 114 D52 -0.18570 0.16844 0.000001000.00000 115 D53 0.01778 -0.04454 0.000001000.00000 116 D54 -0.03106 -0.09163 0.000001000.00000 117 D55 -0.05792 -0.05617 0.000001000.00000 118 D56 0.04243 0.01992 0.000001000.00000 119 D57 -0.06787 -0.01739 0.000001000.00000 120 D58 -0.09253 0.02420 0.000001000.00000 121 D59 0.14846 -0.03248 0.000001000.00000 122 D60 0.03815 -0.06979 0.000001000.00000 123 D61 0.01349 -0.02820 0.000001000.00000 124 D62 0.11995 0.00479 0.000001000.00000 125 D63 0.00965 -0.03252 0.000001000.00000 126 D64 -0.01501 0.00907 0.000001000.00000 127 D65 0.00353 -0.02780 0.000001000.00000 128 D66 0.11606 -0.13285 0.000001000.00000 129 D67 -0.01745 -0.08970 0.000001000.00000 130 D68 0.09237 -0.01937 0.000001000.00000 131 D69 0.20490 -0.12443 0.000001000.00000 132 D70 0.07139 -0.08128 0.000001000.00000 133 D71 0.07048 0.02135 0.000001000.00000 134 D72 0.18301 -0.08371 0.000001000.00000 135 D73 0.04950 -0.04056 0.000001000.00000 136 D74 0.04392 0.00320 0.000001000.00000 137 D75 -0.10937 0.05188 0.000001000.00000 138 D76 0.01990 0.00254 0.000001000.00000 RFO step: Lambda0=2.999426167D-05 Lambda=-8.60335261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03341937 RMS(Int)= 0.00112988 Iteration 2 RMS(Cart)= 0.00100489 RMS(Int)= 0.00053225 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00053225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07966 0.00077 0.00000 -0.00024 -0.00013 2.07953 R2 2.07774 0.00052 0.00000 -0.00067 -0.00023 2.07751 R3 2.60680 0.00509 0.00000 0.00745 0.00758 2.61437 R4 3.97351 -0.00061 0.00000 0.02303 0.02172 3.99523 R5 4.47341 -0.00060 0.00000 -0.07035 -0.06966 4.40375 R6 5.14674 0.00036 0.00000 0.04318 0.04332 5.19005 R7 2.08139 -0.00120 0.00000 -0.00236 -0.00204 2.07935 R8 2.08924 -0.00364 0.00000 -0.01350 -0.01309 2.07615 R9 4.02515 -0.00033 0.00000 -0.00572 -0.00687 4.01828 R10 4.27966 0.00066 0.00000 0.05802 0.05847 4.33813 R11 5.35015 -0.00125 0.00000 -0.06258 -0.06238 5.28777 R12 2.07907 0.00088 0.00000 0.00148 0.00153 2.08060 R13 2.07521 0.00056 0.00000 0.00135 0.00135 2.07656 R14 2.60885 0.00299 0.00000 0.00249 0.00253 2.61137 R15 2.08201 -0.00006 0.00000 0.00002 0.00002 2.08203 R16 2.64047 0.00034 0.00000 -0.00025 -0.00037 2.64010 R17 2.08034 0.00014 0.00000 0.00216 0.00216 2.08250 R18 2.61898 -0.00327 0.00000 -0.00969 -0.00981 2.60917 R19 2.08154 -0.00132 0.00000 -0.00183 -0.00158 2.07995 R20 2.07696 0.00014 0.00000 -0.00031 -0.00031 2.07665 A1 1.99765 0.00041 0.00000 0.01392 0.01370 2.01135 A2 2.10094 0.00039 0.00000 -0.00724 -0.00703 2.09391 A3 1.55947 -0.00030 0.00000 0.00525 0.00561 1.56508 A4 2.09187 -0.00069 0.00000 0.00129 0.00147 2.09334 A5 1.63448 0.00016 0.00000 -0.02970 -0.02909 1.60538 A6 1.90692 -0.00002 0.00000 0.00808 0.00652 1.91344 A7 1.34223 0.00032 0.00000 0.02814 0.02716 1.36939 A8 1.33143 -0.00001 0.00000 -0.00328 -0.00417 1.32725 A9 2.08271 0.00037 0.00000 0.00739 0.00789 2.09061 A10 2.10141 0.00025 0.00000 -0.00165 -0.00164 2.09977 A11 1.91923 -0.00048 0.00000 0.00546 0.00429 1.92351 A12 2.02176 -0.00064 0.00000 -0.01042 -0.01070 2.01107 A13 1.59320 0.00030 0.00000 -0.01062 -0.01076 1.58244 A14 1.55560 0.00013 0.00000 0.01424 0.01483 1.57044 A15 1.41234 -0.00042 0.00000 -0.01626 -0.01728 1.39506 A16 1.29192 0.00008 0.00000 0.01473 0.01403 1.30595 A17 1.57136 0.00023 0.00000 -0.01471 -0.01483 1.55652 A18 1.77553 0.00018 0.00000 0.00026 0.00010 1.77563 A19 1.72285 -0.00047 0.00000 0.00563 0.00537 1.72822 A20 2.00067 0.00002 0.00000 0.00189 0.00185 2.00253 A21 2.10709 -0.00018 0.00000 0.00786 0.00809 2.11518 A22 2.10107 0.00019 0.00000 -0.00609 -0.00608 2.09498 A23 1.33158 -0.00021 0.00000 0.04564 0.04534 1.37692 A24 1.10177 -0.00019 0.00000 -0.02702 -0.02713 1.07464 A25 1.75023 -0.00025 0.00000 -0.01517 -0.01447 1.73576 A26 1.72747 0.00017 0.00000 0.02653 0.02545 1.75292 A27 2.09122 0.00008 0.00000 -0.00414 -0.00430 2.08692 A28 2.11044 -0.00018 0.00000 0.00463 0.00433 2.11477 A29 2.07071 0.00007 0.00000 -0.00308 -0.00286 2.06785 A30 1.80084 0.00035 0.00000 -0.01704 -0.01820 1.78264 A31 1.77384 -0.00019 0.00000 -0.01722 -0.01668 1.75716 A32 0.99871 -0.00031 0.00000 0.02656 0.02657 1.02527 A33 2.06447 -0.00012 0.00000 -0.00003 0.00007 2.06454 A34 2.10882 0.00146 0.00000 0.01066 0.01024 2.11906 A35 2.09825 -0.00137 0.00000 -0.01215 -0.01196 2.08629 A36 1.75078 0.00048 0.00000 -0.00875 -0.00893 1.74185 A37 1.52912 0.00012 0.00000 0.01301 0.01273 1.54185 A38 1.77024 -0.00027 0.00000 0.00427 0.00417 1.77441 A39 2.13441 -0.00070 0.00000 -0.01786 -0.01790 2.11652 A40 2.08396 0.00035 0.00000 0.01049 0.01064 2.09459 A41 1.99824 0.00018 0.00000 0.00374 0.00380 2.00204 A42 1.47304 -0.00021 0.00000 -0.03958 -0.04015 1.43289 D1 2.06427 0.00018 0.00000 -0.04801 -0.04887 2.01540 D2 -1.52728 0.00025 0.00000 -0.02923 -0.02918 -1.55646 D3 -2.06852 -0.00041 0.00000 -0.00673 -0.00579 -2.07430 D4 1.52050 -0.00078 0.00000 -0.02299 -0.02309 1.49741 D5 0.11292 -0.00004 0.00000 -0.06826 -0.06834 0.04458 D6 -2.59947 0.00017 0.00000 -0.05344 -0.05420 -2.65368 D7 1.91727 0.00021 0.00000 -0.07420 -0.07498 1.84229 D8 2.78048 0.00034 0.00000 -0.04544 -0.04477 2.73571 D9 0.06808 0.00055 0.00000 -0.03063 -0.03063 0.03745 D10 -1.69835 0.00059 0.00000 -0.05138 -0.05141 -1.74977 D11 -1.64992 0.00017 0.00000 -0.07679 -0.07633 -1.72626 D12 1.92087 0.00038 0.00000 -0.06198 -0.06220 1.85867 D13 0.15443 0.00042 0.00000 -0.08274 -0.08298 0.07145 D14 -1.05740 0.00036 0.00000 0.08749 0.08732 -0.97008 D15 0.95320 0.00045 0.00000 0.08608 0.08588 1.03908 D16 3.11164 0.00055 0.00000 0.08162 0.08128 -3.09026 D17 -3.05521 -0.00003 0.00000 0.07369 0.07371 -2.98150 D18 -1.04461 0.00005 0.00000 0.07228 0.07226 -0.97235 D19 1.11383 0.00015 0.00000 0.06782 0.06767 1.18150 D20 1.07401 0.00066 0.00000 0.08347 0.08340 1.15741 D21 3.08461 0.00074 0.00000 0.08206 0.08196 -3.11662 D22 -1.04013 0.00084 0.00000 0.07760 0.07737 -0.96277 D23 -0.95729 0.00036 0.00000 0.06450 0.06527 -0.89201 D24 0.90865 0.00001 0.00000 0.05936 0.05917 0.96782 D25 2.97399 0.00023 0.00000 0.06378 0.06391 3.03789 D26 -1.18937 0.00029 0.00000 0.06423 0.06429 -1.12508 D27 1.63778 -0.00026 0.00000 -0.02568 -0.02581 1.61197 D28 -1.91401 -0.00026 0.00000 -0.03798 -0.03737 -1.95138 D29 -0.34924 0.00001 0.00000 -0.02750 -0.02625 -0.37549 D30 -1.45665 -0.00012 0.00000 -0.01907 -0.01888 -1.47553 D31 2.09984 -0.00015 0.00000 -0.00886 -0.00963 2.09020 D32 0.51150 -0.00055 0.00000 -0.00402 -0.00480 0.50670 D33 0.77652 -0.00042 0.00000 0.06291 0.06296 0.83949 D34 -1.35985 0.00024 0.00000 0.07923 0.07942 -1.28043 D35 2.92474 0.00004 0.00000 0.07256 0.07265 2.99739 D36 2.90526 0.00000 0.00000 0.06768 0.06791 2.97316 D37 0.76888 0.00066 0.00000 0.08400 0.08436 0.85324 D38 -1.22971 0.00046 0.00000 0.07734 0.07759 -1.15212 D39 -1.35637 -0.00064 0.00000 0.05758 0.05744 -1.29893 D40 2.79044 0.00002 0.00000 0.07389 0.07389 2.86434 D41 0.79185 -0.00018 0.00000 0.06723 0.06713 0.85897 D42 0.72711 0.00047 0.00000 0.07038 0.06984 0.79695 D43 0.95827 0.00079 0.00000 0.06446 0.06423 1.02250 D44 3.10558 0.00072 0.00000 0.05053 0.05087 -3.12674 D45 -1.10770 -0.00077 0.00000 0.04361 0.04375 -1.06395 D46 -1.36669 -0.00015 0.00000 -0.01411 -0.01503 -1.38172 D47 2.17819 -0.00028 0.00000 -0.02200 -0.02363 2.15456 D48 -1.92827 0.00033 0.00000 0.01558 0.01567 -1.91260 D49 1.05369 0.00006 0.00000 -0.00369 -0.00413 1.04957 D50 -2.07999 -0.00009 0.00000 -0.00553 -0.00449 -2.08448 D51 2.69224 0.00039 0.00000 0.02789 0.02825 2.72049 D52 -0.60898 0.00012 0.00000 0.00861 0.00846 -0.60052 D53 1.48793 -0.00018 0.00000 -0.01595 -0.01559 1.47235 D54 -0.02302 0.00030 0.00000 0.01747 0.01716 -0.00586 D55 2.95895 0.00003 0.00000 -0.00181 -0.00264 2.95631 D56 0.11112 0.00000 0.00000 -0.06094 -0.06092 0.05020 D57 -1.82924 0.00005 0.00000 -0.02845 -0.02870 -1.85794 D58 1.14932 -0.00028 0.00000 -0.04024 -0.04103 1.10829 D59 -1.00540 0.00010 0.00000 -0.04437 -0.04359 -1.04899 D60 -2.94576 0.00015 0.00000 -0.01189 -0.01136 -2.95712 D61 0.03280 -0.00019 0.00000 -0.02368 -0.02370 0.00911 D62 1.97840 -0.00017 0.00000 -0.06354 -0.06331 1.91509 D63 0.03804 -0.00012 0.00000 -0.03105 -0.03109 0.00695 D64 3.01661 -0.00045 0.00000 -0.04284 -0.04342 2.97319 D65 0.47099 -0.00059 0.00000 -0.01232 -0.01268 0.45830 D66 2.10673 -0.00029 0.00000 -0.00629 -0.00704 2.09969 D67 -1.44001 -0.00073 0.00000 -0.01581 -0.01594 -1.45596 D68 -1.03131 0.00013 0.00000 0.00097 0.00140 -1.02992 D69 0.60443 0.00043 0.00000 0.00700 0.00704 0.61147 D70 -2.94232 0.00000 0.00000 -0.00252 -0.00186 -2.94418 D71 1.94411 -0.00009 0.00000 -0.00987 -0.00994 1.93417 D72 -2.70333 0.00021 0.00000 -0.00384 -0.00429 -2.70763 D73 0.03311 -0.00022 0.00000 -0.01337 -0.01319 0.01991 D74 -0.34661 0.00001 0.00000 -0.02754 -0.02656 -0.37316 D75 -2.10409 -0.00058 0.00000 -0.02405 -0.02253 -2.12662 D76 1.42443 -0.00022 0.00000 -0.01672 -0.01588 1.40855 Item Value Threshold Converged? Maximum Force 0.005091 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.140071 0.001800 NO RMS Displacement 0.033334 0.001200 NO Predicted change in Energy=-5.095973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714274 -0.998086 0.639335 2 1 0 -0.940834 -1.759873 0.459234 3 1 0 -2.612394 -1.356380 1.162425 4 6 0 -1.365704 0.339250 0.702669 5 1 0 -0.321511 0.640644 0.530679 6 1 0 -1.962575 1.039977 1.302476 7 6 0 -2.556802 -1.423710 -1.252428 8 1 0 -1.579130 -1.220213 -1.716071 9 1 0 -2.805109 -2.489422 -1.151860 10 6 0 -3.563163 -0.476725 -1.259408 11 1 0 -4.613071 -0.798357 -1.169240 12 6 0 -3.273643 0.886749 -1.164782 13 1 0 -4.107555 1.587304 -0.996731 14 6 0 -1.973322 1.341540 -1.071509 15 1 0 -1.151689 0.835271 -1.600726 16 1 0 -1.775321 2.391041 -0.812744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100439 0.000000 3 H 1.099372 1.857794 0.000000 4 C 1.383467 2.155480 2.154246 0.000000 5 H 2.153377 2.480151 3.104087 1.100344 0.000000 6 H 2.157570 3.097446 2.486846 1.098654 1.856940 7 C 2.114184 2.377845 2.416431 2.889489 3.526691 8 H 2.369713 2.330366 3.061358 2.885789 3.176835 9 H 2.573399 2.569705 2.583957 3.675942 4.335494 10 C 2.701006 3.387744 2.746458 3.056860 3.867976 11 H 3.422551 4.130589 3.122621 3.917089 4.835073 12 C 3.039585 3.883818 3.299208 2.725319 3.413245 13 H 3.884424 4.832345 3.944964 3.458808 4.190856 14 C 2.909973 3.609428 3.560569 2.126380 2.405565 15 H 2.948826 3.320041 3.817329 2.365896 2.295639 16 H 3.687607 4.420904 4.318003 2.583430 2.642393 6 7 8 9 10 6 H 0.000000 7 C 3.598665 0.000000 8 H 3.790397 1.101007 0.000000 9 H 4.380671 1.098869 1.852633 0.000000 10 C 3.380165 1.381880 2.167418 2.153407 0.000000 11 H 4.063740 2.150867 3.111556 2.475627 1.101764 12 C 2.798168 2.420695 2.759454 3.408552 1.397082 13 H 3.191686 3.396531 3.846107 4.282538 2.150716 14 C 2.393086 2.831923 2.670848 3.921045 2.422600 15 H 3.021261 2.683030 2.102624 3.740169 2.766414 16 H 2.516862 3.918719 3.727687 4.999438 3.408808 11 12 13 14 15 11 H 0.000000 12 C 2.152596 0.000000 13 H 2.444726 1.102011 0.000000 14 C 3.399557 1.380714 2.149638 0.000000 15 H 3.851764 2.166885 3.109262 1.100663 0.000000 16 H 4.283944 2.152160 2.473694 1.098916 1.852094 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 -1.458238 -0.670198 -0.276543 2 1 0 -2.019906 -1.245929 0.474476 3 1 0 -1.290920 -1.185317 -1.233243 4 6 0 -1.454987 0.712376 -0.226954 5 1 0 -1.980106 1.231258 0.588993 6 1 0 -1.320881 1.299805 -1.145640 7 6 0 0.351468 -1.413955 0.524434 8 1 0 0.055393 -1.026578 1.511599 9 1 0 0.222858 -2.497969 0.398400 10 6 0 1.242204 -0.725352 -0.276820 11 1 0 1.824315 -1.271150 -1.036514 12 6 0 1.269212 0.671370 -0.293449 13 1 0 1.867416 1.172949 -1.071266 14 6 0 0.416465 1.417079 0.495925 15 1 0 0.121402 1.074975 1.499600 16 1 0 0.323682 2.500038 0.334038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749148 3.8557628 2.4507341 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 142.1756966877 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000960 -0.001292 0.005176 Ang= -0.62 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) = 0.111739809346 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000766065 0.000825663 0.000065407 2 1 -0.000014177 0.000039506 -0.000204980 3 1 -0.000142288 -0.000118150 -0.000022387 4 6 0.000119735 -0.000824119 -0.000148807 5 1 -0.000102085 0.000100957 0.000122524 6 1 -0.000656813 0.000119050 0.000102084 7 6 0.000080738 0.000002240 -0.000051165 8 1 -0.000041236 -0.000052548 0.000072359 9 1 -0.000055218 0.000000776 0.000076155 10 6 0.000028343 -0.000414205 -0.000129505 11 1 -0.000094206 0.000133250 0.000038697 12 6 -0.000964638 0.000504679 0.000220453 13 1 -0.000105869 0.000016258 0.000083672 14 6 0.001139607 -0.000139920 -0.000213989 15 1 0.000020227 -0.000156928 -0.000009912 16 1 0.000021815 -0.000036511 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139607 RMS 0.000336863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748298 RMS 0.000126427 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 26 27 30 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 --- -0.03113 0.00063 0.00655 0.00812 0.01145 Eigenvalues --- 0.01230 0.01455 0.01725 0.01760 0.01953 Eigenvalues --- 0.02200 0.02284 0.02586 0.02746 0.02931 Eigenvalues --- 0.03421 0.03799 0.03936 0.04218 0.04401 Eigenvalues --- 0.04687 0.05369 0.05723 0.05783 0.07797 Eigenvalues --- 0.08268 0.10226 0.10774 0.28238 0.31377 Eigenvalues --- 0.31588 0.33766 0.35350 0.36260 0.36671 Eigenvalues --- 0.37277 0.37937 0.38040 0.46408 0.52812 Eigenvalues --- 0.59542 0.688551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R11 D3 1 0.49261 0.32903 0.20955 0.20906 0.20776 D50 D1 D52 D10 D51 1 0.19122 -0.18255 0.17866 0.14921 0.14622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00013 -0.01441 0.00006 -0.03113 2 R2 -0.00417 -0.01742 -0.00047 0.00063 3 R3 0.03175 -0.10604 -0.00017 0.00655 4 R4 -0.06199 0.49261 0.00004 0.00812 5 R5 0.18736 0.03179 0.00005 0.01145 6 R6 0.36170 0.06108 -0.00009 0.01230 7 R7 0.00157 0.00186 -0.00008 0.01455 8 R8 -0.01898 -0.03049 -0.00005 0.01725 9 R9 -0.00849 0.32903 0.00000 0.01760 10 R10 0.15721 0.20955 0.00004 0.01953 11 R11 0.42926 0.20906 -0.00008 0.02200 12 R12 0.00096 -0.01715 0.00001 0.02284 13 R13 -0.00028 -0.00976 -0.00010 0.02586 14 R14 0.03984 -0.09045 0.00018 0.02746 15 R15 -0.00347 0.00313 0.00004 0.02931 16 R16 -0.02403 0.06475 0.00004 0.03421 17 R17 -0.00337 -0.00259 -0.00004 0.03799 18 R18 0.02367 -0.06134 -0.00005 0.03936 19 R19 0.00127 -0.00141 0.00001 0.04218 20 R20 -0.00013 -0.00257 -0.00003 0.04401 21 A1 -0.01460 0.00229 0.00002 0.04687 22 A2 -0.01728 0.06250 -0.00001 0.05369 23 A3 0.07263 -0.10186 0.00013 0.05723 24 A4 -0.02249 0.03274 0.00006 0.05783 25 A5 0.07747 -0.11152 -0.00009 0.07797 26 A6 -0.02110 -0.01821 -0.00034 0.08268 27 A7 -0.06313 0.09026 -0.00029 0.10226 28 A8 -0.05846 0.11064 0.00003 0.10774 29 A9 -0.02023 0.03678 0.00012 0.28238 30 A10 -0.02556 0.02427 -0.00012 0.31377 31 A11 0.00454 -0.01113 0.00002 0.31588 32 A12 -0.00897 -0.05172 -0.00020 0.33766 33 A13 0.06593 0.01081 -0.00013 0.35350 34 A14 0.06077 -0.03223 0.00051 0.36260 35 A15 -0.03038 -0.02052 -0.00006 0.36671 36 A16 -0.07566 0.02963 0.00011 0.37277 37 A17 0.05107 -0.12024 -0.00005 0.37937 38 A18 -0.05892 -0.04691 0.00024 0.38040 39 A19 0.11887 -0.04339 -0.00085 0.46408 40 A20 -0.00225 0.00497 0.00027 0.52812 41 A21 -0.03346 0.04197 0.00065 0.59542 42 A22 -0.01086 0.03580 0.00012 0.68855 43 A23 -0.04392 0.10902 0.000001000.00000 44 A24 -0.08825 0.06808 0.000001000.00000 45 A25 0.06999 0.00249 0.000001000.00000 46 A26 -0.01872 -0.03034 0.000001000.00000 47 A27 -0.00644 0.00075 0.000001000.00000 48 A28 -0.01516 0.02901 0.000001000.00000 49 A29 0.01621 -0.02439 0.000001000.00000 50 A30 -0.02172 0.00033 0.000001000.00000 51 A31 0.09170 0.02441 0.000001000.00000 52 A32 -0.10615 0.01348 0.000001000.00000 53 A33 0.02116 -0.00924 0.000001000.00000 54 A34 -0.00902 0.00703 0.000001000.00000 55 A35 -0.01661 0.00840 0.000001000.00000 56 A36 0.11437 0.00179 0.000001000.00000 57 A37 0.04647 -0.07738 0.000001000.00000 58 A38 -0.04145 0.02541 0.000001000.00000 59 A39 -0.03795 -0.00541 0.000001000.00000 60 A40 -0.01116 0.02951 0.000001000.00000 61 A41 -0.00067 -0.00644 0.000001000.00000 62 A42 -0.01332 0.06460 0.000001000.00000 63 D1 0.11158 -0.18255 0.000001000.00000 64 D2 -0.02448 0.05897 0.000001000.00000 65 D3 -0.08749 0.20776 0.000001000.00000 66 D4 0.04714 -0.04154 0.000001000.00000 67 D5 0.04208 -0.12160 0.000001000.00000 68 D6 0.18485 -0.13273 0.000001000.00000 69 D7 0.11789 -0.09670 0.000001000.00000 70 D8 -0.09836 0.12431 0.000001000.00000 71 D9 0.04441 0.11318 0.000001000.00000 72 D10 -0.02255 0.14921 0.000001000.00000 73 D11 -0.02650 -0.01224 0.000001000.00000 74 D12 0.11627 -0.02337 0.000001000.00000 75 D13 0.04931 0.01266 0.000001000.00000 76 D14 -0.01404 -0.01412 0.000001000.00000 77 D15 -0.00978 -0.03963 0.000001000.00000 78 D16 0.00132 -0.03192 0.000001000.00000 79 D17 -0.00279 -0.01167 0.000001000.00000 80 D18 0.00146 -0.03719 0.000001000.00000 81 D19 0.01257 -0.02948 0.000001000.00000 82 D20 -0.00705 0.00724 0.000001000.00000 83 D21 -0.00279 -0.01827 0.000001000.00000 84 D22 0.00832 -0.01057 0.000001000.00000 85 D23 0.03196 -0.10366 0.000001000.00000 86 D24 -0.05708 0.06658 0.000001000.00000 87 D25 -0.09192 0.05894 0.000001000.00000 88 D26 -0.05822 0.02447 0.000001000.00000 89 D27 0.07597 0.00606 0.000001000.00000 90 D28 -0.06374 0.03388 0.000001000.00000 91 D29 0.03438 0.00261 0.000001000.00000 92 D30 -0.06228 -0.00822 0.000001000.00000 93 D31 0.07680 -0.03931 0.000001000.00000 94 D32 -0.02466 -0.03578 0.000001000.00000 95 D33 -0.09682 -0.01502 0.000001000.00000 96 D34 -0.07501 0.00466 0.000001000.00000 97 D35 -0.08163 0.02619 0.000001000.00000 98 D36 -0.08865 0.02725 0.000001000.00000 99 D37 -0.06684 0.04693 0.000001000.00000 100 D38 -0.07345 0.06846 0.000001000.00000 101 D39 -0.09651 -0.02483 0.000001000.00000 102 D40 -0.07470 -0.00515 0.000001000.00000 103 D41 -0.08132 0.01639 0.000001000.00000 104 D42 -0.09094 0.06841 0.000001000.00000 105 D43 -0.00371 -0.05219 0.000001000.00000 106 D44 0.04568 -0.05296 0.000001000.00000 107 D45 -0.01590 -0.05894 0.000001000.00000 108 D46 0.03098 0.09630 0.000001000.00000 109 D47 0.15720 -0.13206 0.000001000.00000 110 D48 -0.02982 -0.01473 0.000001000.00000 111 D49 -0.06331 0.01771 0.000001000.00000 112 D50 -0.11743 0.19122 0.000001000.00000 113 D51 -0.15720 0.14622 0.000001000.00000 114 D52 -0.19070 0.17866 0.000001000.00000 115 D53 0.01385 -0.04236 0.000001000.00000 116 D54 -0.02591 -0.08736 0.000001000.00000 117 D55 -0.05941 -0.05491 0.000001000.00000 118 D56 0.03138 0.02324 0.000001000.00000 119 D57 -0.07434 -0.00266 0.000001000.00000 120 D58 -0.10514 0.03860 0.000001000.00000 121 D59 0.14432 -0.03593 0.000001000.00000 122 D60 0.03860 -0.06183 0.000001000.00000 123 D61 0.00780 -0.02057 0.000001000.00000 124 D62 0.10896 -0.00139 0.000001000.00000 125 D63 0.00323 -0.02728 0.000001000.00000 126 D64 -0.02757 0.01398 0.000001000.00000 127 D65 0.00051 -0.02738 0.000001000.00000 128 D66 0.11862 -0.11950 0.000001000.00000 129 D67 -0.02185 -0.07107 0.000001000.00000 130 D68 0.09415 -0.03213 0.000001000.00000 131 D69 0.21226 -0.12425 0.000001000.00000 132 D70 0.07179 -0.07582 0.000001000.00000 133 D71 0.06669 0.00790 0.000001000.00000 134 D72 0.18480 -0.08422 0.000001000.00000 135 D73 0.04434 -0.03579 0.000001000.00000 136 D74 0.03631 0.00609 0.000001000.00000 137 D75 -0.12315 0.05181 0.000001000.00000 138 D76 0.01213 -0.00226 0.000001000.00000 RFO step: Lambda0=1.009258024D-07 Lambda=-2.59210988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03886280 RMS(Int)= 0.00157044 Iteration 2 RMS(Cart)= 0.00139340 RMS(Int)= 0.00074337 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00074337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07953 -0.00001 0.00000 -0.00054 -0.00049 2.07904 R2 2.07751 0.00017 0.00000 0.00136 0.00194 2.07945 R3 2.61437 -0.00073 0.00000 -0.00504 -0.00512 2.60926 R4 3.99523 0.00005 0.00000 0.01740 0.01623 4.01146 R5 4.40375 -0.00003 0.00000 -0.03136 -0.03054 4.37321 R6 5.19005 -0.00003 0.00000 0.06342 0.06346 5.25352 R7 2.07935 -0.00005 0.00000 0.00029 0.00049 2.07984 R8 2.07615 0.00044 0.00000 0.00527 0.00640 2.08256 R9 4.01828 -0.00003 0.00000 -0.01478 -0.01681 4.00147 R10 4.33813 -0.00007 0.00000 0.03107 0.03223 4.37036 R11 5.28777 0.00003 0.00000 -0.07778 -0.07808 5.20969 R12 2.08060 -0.00002 0.00000 -0.00053 -0.00076 2.07984 R13 2.07656 0.00002 0.00000 0.00011 0.00011 2.07667 R14 2.61137 0.00013 0.00000 -0.00084 -0.00083 2.61054 R15 2.08203 0.00005 0.00000 0.00034 0.00034 2.08237 R16 2.64010 0.00021 0.00000 0.00241 0.00249 2.64259 R17 2.08250 0.00010 0.00000 -0.00089 -0.00089 2.08161 R18 2.60917 0.00075 0.00000 0.00561 0.00633 2.61551 R19 2.07995 0.00008 0.00000 0.00079 0.00076 2.08071 R20 2.07665 -0.00003 0.00000 -0.00011 -0.00011 2.07654 A1 2.01135 0.00001 0.00000 0.00035 0.00024 2.01159 A2 2.09391 -0.00003 0.00000 0.00276 0.00303 2.09695 A3 1.56508 0.00000 0.00000 0.01377 0.01402 1.57910 A4 2.09334 0.00003 0.00000 -0.00034 -0.00012 2.09323 A5 1.60538 -0.00011 0.00000 -0.03045 -0.02964 1.57574 A6 1.91344 0.00008 0.00000 0.00970 0.00760 1.92103 A7 1.36939 0.00000 0.00000 0.01574 0.01472 1.38411 A8 1.32725 0.00009 0.00000 -0.00755 -0.00860 1.31865 A9 2.09061 -0.00005 0.00000 0.00337 0.00374 2.09434 A10 2.09977 -0.00002 0.00000 -0.00707 -0.00662 2.09315 A11 1.92351 0.00011 0.00000 -0.00712 -0.00934 1.91417 A12 2.01107 0.00006 0.00000 0.00430 0.00398 2.01505 A13 1.58244 -0.00007 0.00000 -0.01668 -0.01634 1.56610 A14 1.57044 -0.00003 0.00000 0.02365 0.02440 1.59484 A15 1.39506 0.00006 0.00000 -0.01544 -0.01700 1.37806 A16 1.30595 0.00011 0.00000 0.02231 0.02116 1.32711 A17 1.55652 -0.00004 0.00000 -0.00631 -0.00642 1.55010 A18 1.77563 0.00000 0.00000 -0.00622 -0.00627 1.76935 A19 1.72822 0.00003 0.00000 0.01412 0.01366 1.74189 A20 2.00253 0.00002 0.00000 0.00147 0.00132 2.00384 A21 2.11518 0.00004 0.00000 -0.00224 -0.00208 2.11310 A22 2.09498 -0.00006 0.00000 -0.00027 -0.00004 2.09495 A23 1.37692 0.00004 0.00000 0.03435 0.03389 1.41080 A24 1.07464 -0.00002 0.00000 -0.03599 -0.03594 1.03870 A25 1.73576 0.00004 0.00000 0.01879 0.01956 1.75532 A26 1.75292 -0.00002 0.00000 0.02162 0.02007 1.77299 A27 2.08692 0.00012 0.00000 0.00489 0.00517 2.09210 A28 2.11477 -0.00003 0.00000 0.00009 -0.00048 2.11429 A29 2.06785 -0.00010 0.00000 -0.00432 -0.00415 2.06370 A30 1.78264 -0.00010 0.00000 -0.01977 -0.02127 1.76136 A31 1.75716 0.00000 0.00000 -0.01715 -0.01633 1.74083 A32 1.02527 0.00004 0.00000 0.03863 0.03852 1.06380 A33 2.06454 0.00008 0.00000 0.00371 0.00386 2.06841 A34 2.11906 -0.00028 0.00000 -0.00902 -0.00949 2.10957 A35 2.08629 0.00019 0.00000 0.00565 0.00585 2.09214 A36 1.74185 -0.00007 0.00000 -0.00789 -0.00839 1.73345 A37 1.54185 0.00001 0.00000 0.00523 0.00507 1.54692 A38 1.77441 0.00004 0.00000 0.00129 0.00104 1.77545 A39 2.11652 0.00013 0.00000 0.00478 0.00494 2.12146 A40 2.09459 -0.00014 0.00000 -0.00437 -0.00411 2.09048 A41 2.00204 0.00002 0.00000 0.00064 0.00057 2.00261 A42 1.43289 -0.00007 0.00000 -0.03642 -0.03730 1.39560 D1 2.01540 -0.00013 0.00000 -0.04786 -0.04801 1.96739 D2 -1.55646 -0.00010 0.00000 -0.04134 -0.04042 -1.59687 D3 -2.07430 0.00004 0.00000 -0.01084 -0.00998 -2.08428 D4 1.49741 0.00003 0.00000 -0.01818 -0.01839 1.47902 D5 0.04458 -0.00008 0.00000 -0.05871 -0.05852 -0.01393 D6 -2.65368 -0.00009 0.00000 -0.06132 -0.06232 -2.71600 D7 1.84229 -0.00011 0.00000 -0.08279 -0.08342 1.75888 D8 2.73571 -0.00006 0.00000 -0.05166 -0.05043 2.68528 D9 0.03745 -0.00006 0.00000 -0.05427 -0.05423 -0.01679 D10 -1.74977 -0.00009 0.00000 -0.07574 -0.07533 -1.82510 D11 -1.72626 -0.00013 0.00000 -0.08366 -0.08271 -1.80897 D12 1.85867 -0.00014 0.00000 -0.08627 -0.08652 1.77215 D13 0.07145 -0.00016 0.00000 -0.10774 -0.10762 -0.03616 D14 -0.97008 0.00000 0.00000 0.07489 0.07485 -0.89523 D15 1.03908 0.00002 0.00000 0.07447 0.07433 1.11340 D16 -3.09026 -0.00003 0.00000 0.07714 0.07704 -3.01322 D17 -2.98150 0.00000 0.00000 0.07435 0.07462 -2.90689 D18 -0.97235 0.00001 0.00000 0.07394 0.07409 -0.89826 D19 1.18150 -0.00004 0.00000 0.07660 0.07680 1.25831 D20 1.15741 0.00000 0.00000 0.08570 0.08588 1.24330 D21 -3.11662 0.00001 0.00000 0.08528 0.08536 -3.03126 D22 -0.96277 -0.00004 0.00000 0.08795 0.08807 -0.87470 D23 -0.89201 -0.00001 0.00000 0.06174 0.06236 -0.82965 D24 0.96782 -0.00001 0.00000 0.06352 0.06350 1.03132 D25 3.03789 0.00011 0.00000 0.06302 0.06260 3.10049 D26 -1.12508 0.00001 0.00000 0.07106 0.07135 -1.05373 D27 1.61197 0.00003 0.00000 -0.04685 -0.04773 1.56424 D28 -1.95138 0.00002 0.00000 -0.04715 -0.04669 -1.99807 D29 -0.37549 -0.00004 0.00000 -0.02880 -0.02739 -0.40288 D30 -1.47553 0.00000 0.00000 -0.01323 -0.01327 -1.48881 D31 2.09020 0.00002 0.00000 -0.01567 -0.01701 2.07319 D32 0.50670 0.00010 0.00000 -0.00840 -0.01055 0.49615 D33 0.83949 0.00026 0.00000 0.09890 0.09881 0.93830 D34 -1.28043 0.00012 0.00000 0.09363 0.09348 -1.18696 D35 2.99739 0.00010 0.00000 0.09177 0.09173 3.08911 D36 2.97316 0.00020 0.00000 0.09345 0.09368 3.06685 D37 0.85324 0.00007 0.00000 0.08818 0.08834 0.94159 D38 -1.15212 0.00004 0.00000 0.08632 0.08659 -1.06553 D39 -1.29893 0.00027 0.00000 0.09796 0.09765 -1.20128 D40 2.86434 0.00013 0.00000 0.09270 0.09231 2.95665 D41 0.85897 0.00011 0.00000 0.09084 0.09056 0.94953 D42 0.79695 0.00007 0.00000 0.07600 0.07520 0.87215 D43 1.02250 -0.00003 0.00000 0.07704 0.07681 1.09931 D44 -3.12674 0.00001 0.00000 0.06757 0.06797 -3.05877 D45 -1.06395 0.00024 0.00000 0.07998 0.07970 -0.98425 D46 -1.38172 0.00001 0.00000 -0.01241 -0.01317 -1.39489 D47 2.15456 0.00001 0.00000 -0.00962 -0.01110 2.14347 D48 -1.91260 -0.00001 0.00000 -0.01785 -0.01783 -1.93043 D49 1.04957 -0.00006 0.00000 -0.01399 -0.01465 1.03491 D50 -2.08448 -0.00002 0.00000 -0.01954 -0.01834 -2.10282 D51 2.72049 0.00002 0.00000 -0.01864 -0.01822 2.70228 D52 -0.60052 -0.00004 0.00000 -0.01478 -0.01505 -0.61557 D53 1.47235 -0.00004 0.00000 -0.01695 -0.01642 1.45592 D54 -0.00586 0.00000 0.00000 -0.01606 -0.01630 -0.02216 D55 2.95631 -0.00006 0.00000 -0.01220 -0.01313 2.94318 D56 0.05020 -0.00003 0.00000 -0.07353 -0.07347 -0.02327 D57 -1.85794 0.00001 0.00000 -0.04157 -0.04177 -1.89971 D58 1.10829 -0.00001 0.00000 -0.03870 -0.03968 1.06862 D59 -1.04899 0.00000 0.00000 -0.04395 -0.04303 -1.09201 D60 -2.95712 0.00004 0.00000 -0.01199 -0.01133 -2.96846 D61 0.00911 0.00002 0.00000 -0.00912 -0.00923 -0.00012 D62 1.91509 -0.00003 0.00000 -0.03921 -0.03898 1.87612 D63 0.00695 0.00000 0.00000 -0.00725 -0.00728 -0.00033 D64 2.97319 -0.00001 0.00000 -0.00438 -0.00518 2.96801 D65 0.45830 0.00005 0.00000 -0.01653 -0.01793 0.44038 D66 2.09969 0.00005 0.00000 -0.01416 -0.01608 2.08361 D67 -1.45596 0.00010 0.00000 -0.01107 -0.01200 -1.46796 D68 -1.02992 -0.00002 0.00000 -0.02150 -0.02084 -1.05075 D69 0.61147 -0.00002 0.00000 -0.01914 -0.01899 0.59248 D70 -2.94418 0.00003 0.00000 -0.01604 -0.01491 -2.95909 D71 1.93417 -0.00005 0.00000 -0.01881 -0.01893 1.91524 D72 -2.70763 -0.00005 0.00000 -0.01645 -0.01708 -2.72471 D73 0.01991 0.00000 0.00000 -0.01335 -0.01301 0.00690 D74 -0.37316 -0.00003 0.00000 -0.02944 -0.02827 -0.40143 D75 -2.12662 0.00004 0.00000 -0.02379 -0.02195 -2.14856 D76 1.40855 0.00002 0.00000 -0.02554 -0.02471 1.38383 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.182036 0.001800 NO RMS Displacement 0.038870 0.001200 NO Predicted change in Energy=-1.700752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674450 -0.998807 0.624112 2 1 0 -0.867527 -1.714251 0.406378 3 1 0 -2.545795 -1.419167 1.148452 4 6 0 -1.397673 0.350532 0.719890 5 1 0 -0.365771 0.711058 0.591339 6 1 0 -2.058904 1.007034 1.308345 7 6 0 -2.581502 -1.425257 -1.247136 8 1 0 -1.611397 -1.241516 -1.733416 9 1 0 -2.842536 -2.485703 -1.124840 10 6 0 -3.574476 -0.464863 -1.251497 11 1 0 -4.629841 -0.766219 -1.153175 12 6 0 -3.264487 0.896216 -1.168452 13 1 0 -4.085020 1.613555 -1.008628 14 6 0 -1.950270 1.321061 -1.079125 15 1 0 -1.135210 0.783782 -1.588393 16 1 0 -1.731242 2.371556 -0.842537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100178 0.000000 3 H 1.100398 1.858583 0.000000 4 C 1.380759 2.154686 2.152599 0.000000 5 H 2.153451 2.483564 3.098505 1.100603 0.000000 6 H 2.153921 3.104563 2.479733 1.102043 1.862363 7 C 2.122774 2.399028 2.395861 2.902424 3.585148 8 H 2.370826 2.314203 3.034768 2.932406 3.281556 9 H 2.575677 2.615421 2.528519 3.678979 4.393052 10 C 2.722701 3.411318 2.780042 3.047902 3.882604 11 H 3.456469 4.181623 3.172865 3.899027 4.838178 12 C 3.054932 3.878149 3.353439 2.710830 3.396130 13 H 3.911665 4.840329 4.027357 3.435816 4.148157 14 C 2.891172 3.548544 3.581284 2.117485 2.381845 15 H 2.891986 3.207949 3.785902 2.363211 2.312695 16 H 3.676089 4.358854 4.358567 2.576234 2.584137 6 7 8 9 10 6 H 0.000000 7 C 3.566458 0.000000 8 H 3.809008 1.100605 0.000000 9 H 4.328242 1.098928 1.853124 0.000000 10 C 3.319070 1.381439 2.165437 2.153039 0.000000 11 H 3.976584 2.153800 3.110240 2.480300 1.101942 12 C 2.756852 2.421135 2.760759 3.408419 1.398401 13 H 3.137096 3.398798 3.846499 4.284996 2.153941 14 C 2.410482 2.822931 2.666408 3.910202 2.420182 15 H 3.048630 2.662343 2.085574 3.717442 2.760912 16 H 2.568185 3.911832 3.723213 4.990755 3.407350 11 12 13 14 15 11 H 0.000000 12 C 2.151305 0.000000 13 H 2.445618 1.101541 0.000000 14 C 3.397399 1.384066 2.155847 0.000000 15 H 3.847644 2.173203 3.118658 1.101066 0.000000 16 H 4.282990 2.152601 2.478391 1.098857 1.852723 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 -1.455408 -0.703892 -0.240364 2 1 0 -1.990516 -1.244335 0.554603 3 1 0 -1.303301 -1.269259 -1.172083 4 6 0 -1.461005 0.676631 -0.265263 5 1 0 -2.012507 1.238610 0.503731 6 1 0 -1.297309 1.210085 -1.215594 7 6 0 0.402164 -1.411418 0.504619 8 1 0 0.111310 -1.054223 1.504193 9 1 0 0.297740 -2.494906 0.353651 10 6 0 1.266775 -0.682910 -0.289168 11 1 0 1.866668 -1.193687 -1.059566 12 6 0 1.249489 0.715371 -0.283228 13 1 0 1.834964 1.251692 -1.046754 14 6 0 0.363020 1.411198 0.520287 15 1 0 0.060275 1.030722 1.508179 16 1 0 0.242459 2.495422 0.388337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3866853 3.8468540 2.4527169 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 142.1856787889 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.001540 0.000549 -0.014047 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) = 0.111709462827 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.001257885 -0.001941438 0.000568061 2 1 -0.000058344 0.000095439 -0.000090891 3 1 0.000298783 -0.000002768 -0.000205985 4 6 -0.000001317 0.002343724 0.000755175 5 1 -0.000232650 0.000146238 0.000307402 6 1 0.001200827 -0.000737230 -0.000878424 7 6 -0.000264666 -0.000380673 -0.000585319 8 1 0.000318290 -0.000144503 0.000317134 9 1 0.000001532 0.000027862 -0.000182687 10 6 -0.000423192 0.000961868 0.000418422 11 1 0.000212080 -0.000298619 0.000267824 12 6 0.003234553 -0.000635096 -0.000530112 13 1 0.000272610 0.000031541 0.000000053 14 6 -0.002830498 0.000332742 0.000046922 15 1 -0.000645078 0.000175983 -0.000282901 16 1 0.000174955 0.000024930 0.000075327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234553 RMS 0.000878297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289808 RMS 0.000345022 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 29 30 31 32 33 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 --- -0.02774 0.00111 0.00492 0.00856 0.01120 Eigenvalues --- 0.01254 0.01472 0.01731 0.01754 0.01933 Eigenvalues --- 0.02205 0.02262 0.02572 0.02698 0.02922 Eigenvalues --- 0.03418 0.03758 0.03922 0.04207 0.04361 Eigenvalues --- 0.04678 0.05372 0.05700 0.05763 0.07783 Eigenvalues --- 0.08387 0.10228 0.10749 0.27974 0.31352 Eigenvalues --- 0.31546 0.33456 0.35261 0.36088 0.36643 Eigenvalues --- 0.37262 0.37885 0.37978 0.46180 0.52789 Eigenvalues --- 0.59136 0.686471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 D1 1 0.49263 0.34133 0.27142 0.20271 -0.17883 D50 D8 D52 D10 D69 1 0.17819 0.15135 0.15009 0.14339 -0.14178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00033 -0.01556 0.00020 -0.02774 2 R2 -0.00514 -0.01468 0.00017 0.00111 3 R3 0.03124 -0.10537 0.00008 0.00492 4 R4 -0.05786 0.49263 -0.00024 0.00856 5 R5 0.18885 0.04220 -0.00023 0.01120 6 R6 0.39067 0.11766 0.00008 0.01254 7 R7 0.00173 0.00204 0.00024 0.01472 8 R8 -0.01663 -0.03463 -0.00010 0.01731 9 R9 -0.00929 0.34133 -0.00003 0.01754 10 R10 0.16958 0.12138 -0.00006 0.01933 11 R11 0.42837 0.27142 0.00031 0.02205 12 R12 0.00048 -0.01751 -0.00002 0.02262 13 R13 -0.00020 -0.00955 0.00021 0.02572 14 R14 0.04127 -0.08865 0.00056 0.02698 15 R15 -0.00341 0.00283 -0.00023 0.02922 16 R16 -0.02442 0.06406 -0.00026 0.03418 17 R17 -0.00359 -0.00294 0.00015 0.03758 18 R18 0.02482 -0.05968 0.00022 0.03922 19 R19 0.00269 -0.00081 -0.00006 0.04207 20 R20 -0.00011 -0.00264 0.00000 0.04361 21 A1 -0.01439 0.00124 -0.00012 0.04678 22 A2 -0.01697 0.06549 0.00018 0.05372 23 A3 0.07854 -0.09379 -0.00026 0.05700 24 A4 -0.02294 0.02549 0.00004 0.05763 25 A5 0.07352 -0.10996 0.00028 0.07783 26 A6 -0.02103 -0.01975 0.00094 0.08387 27 A7 -0.06290 0.08618 0.00078 0.10228 28 A8 -0.06142 0.10789 -0.00020 0.10749 29 A9 -0.01949 0.03405 -0.00036 0.27974 30 A10 -0.02835 0.03000 0.00031 0.31352 31 A11 0.00472 -0.01346 0.00010 0.31546 32 A12 -0.00819 -0.04728 0.00022 0.33456 33 A13 0.06365 -0.01238 0.00077 0.35261 34 A14 0.06699 -0.02362 -0.00176 0.36088 35 A15 -0.03347 0.00021 0.00014 0.36643 36 A16 -0.07177 0.02203 -0.00026 0.37262 37 A17 0.05026 -0.12006 -0.00060 0.37885 38 A18 -0.06354 -0.05480 -0.00058 0.37978 39 A19 0.12772 -0.02093 0.00207 0.46180 40 A20 -0.00244 0.00520 -0.00037 0.52789 41 A21 -0.03605 0.03512 -0.00214 0.59136 42 A22 -0.00991 0.03621 0.00018 0.68647 43 A23 -0.03818 0.11396 0.000001000.00000 44 A24 -0.09840 0.04790 0.000001000.00000 45 A25 0.07362 0.02657 0.000001000.00000 46 A26 -0.01424 -0.03282 0.000001000.00000 47 A27 -0.00323 0.00454 0.000001000.00000 48 A28 -0.01854 0.02456 0.000001000.00000 49 A29 0.01636 -0.02361 0.000001000.00000 50 A30 -0.02584 0.00038 0.000001000.00000 51 A31 0.09059 0.03775 0.000001000.00000 52 A32 -0.10121 0.00390 0.000001000.00000 53 A33 0.02222 -0.00701 0.000001000.00000 54 A34 -0.01052 0.00479 0.000001000.00000 55 A35 -0.01627 0.00926 0.000001000.00000 56 A36 0.11688 0.01601 0.000001000.00000 57 A37 0.04908 -0.10341 0.000001000.00000 58 A38 -0.04298 0.02801 0.000001000.00000 59 A39 -0.03707 0.00020 0.000001000.00000 60 A40 -0.01380 0.02524 0.000001000.00000 61 A41 0.00018 -0.00440 0.000001000.00000 62 A42 -0.02088 0.08691 0.000001000.00000 63 D1 0.10481 -0.17883 0.000001000.00000 64 D2 -0.03403 0.05297 0.000001000.00000 65 D3 -0.09167 0.20271 0.000001000.00000 66 D4 0.04531 -0.03897 0.000001000.00000 67 D5 0.02630 -0.08609 0.000001000.00000 68 D6 0.17293 -0.11776 0.000001000.00000 69 D7 0.09968 -0.09406 0.000001000.00000 70 D8 -0.11689 0.15135 0.000001000.00000 71 D9 0.02975 0.11969 0.000001000.00000 72 D10 -0.04351 0.14339 0.000001000.00000 73 D11 -0.04998 0.01253 0.000001000.00000 74 D12 0.09665 -0.01913 0.000001000.00000 75 D13 0.02339 0.00456 0.000001000.00000 76 D14 0.00341 -0.00618 0.000001000.00000 77 D15 0.00706 -0.03028 0.000001000.00000 78 D16 0.02023 -0.01747 0.000001000.00000 79 D17 0.01622 -0.00528 0.000001000.00000 80 D18 0.01987 -0.02937 0.000001000.00000 81 D19 0.03303 -0.01656 0.000001000.00000 82 D20 0.01422 0.01941 0.000001000.00000 83 D21 0.01787 -0.00469 0.000001000.00000 84 D22 0.03103 0.00812 0.000001000.00000 85 D23 0.04580 -0.08931 0.000001000.00000 86 D24 -0.04475 0.07220 0.000001000.00000 87 D25 -0.07977 0.05722 0.000001000.00000 88 D26 -0.04071 0.02986 0.000001000.00000 89 D27 0.06690 -0.01469 0.000001000.00000 90 D28 -0.07819 0.03323 0.000001000.00000 91 D29 0.02624 0.00085 0.000001000.00000 92 D30 -0.06590 -0.01691 0.000001000.00000 93 D31 0.07680 -0.06586 0.000001000.00000 94 D32 -0.02538 -0.03962 0.000001000.00000 95 D33 -0.07049 -0.00645 0.000001000.00000 96 D34 -0.05017 0.01060 0.000001000.00000 97 D35 -0.05802 0.03566 0.000001000.00000 98 D36 -0.06396 0.02236 0.000001000.00000 99 D37 -0.04363 0.03941 0.000001000.00000 100 D38 -0.05149 0.06446 0.000001000.00000 101 D39 -0.07018 -0.02538 0.000001000.00000 102 D40 -0.04986 -0.00833 0.000001000.00000 103 D41 -0.05771 0.01672 0.000001000.00000 104 D42 -0.07284 0.08126 0.000001000.00000 105 D43 0.01700 -0.04521 0.000001000.00000 106 D44 0.06261 -0.03999 0.000001000.00000 107 D45 0.00617 -0.05015 0.000001000.00000 108 D46 0.03037 0.10425 0.000001000.00000 109 D47 0.16040 -0.10649 0.000001000.00000 110 D48 -0.03303 -0.03206 0.000001000.00000 111 D49 -0.06742 0.00225 0.000001000.00000 112 D50 -0.12653 0.17819 0.000001000.00000 113 D51 -0.16374 0.11577 0.000001000.00000 114 D52 -0.19813 0.15009 0.000001000.00000 115 D53 0.00896 -0.03650 0.000001000.00000 116 D54 -0.02825 -0.09892 0.000001000.00000 117 D55 -0.06264 -0.06460 0.000001000.00000 118 D56 0.01643 0.02106 0.000001000.00000 119 D57 -0.08410 -0.02178 0.000001000.00000 120 D58 -0.11570 0.02539 0.000001000.00000 121 D59 0.13819 -0.01377 0.000001000.00000 122 D60 0.03767 -0.05660 0.000001000.00000 123 D61 0.00606 -0.00944 0.000001000.00000 124 D62 0.10249 0.02267 0.000001000.00000 125 D63 0.00197 -0.02016 0.000001000.00000 126 D64 -0.02963 0.02700 0.000001000.00000 127 D65 -0.00397 -0.02851 0.000001000.00000 128 D66 0.12013 -0.14167 0.000001000.00000 129 D67 -0.02434 -0.08253 0.000001000.00000 130 D68 0.08876 -0.02861 0.000001000.00000 131 D69 0.21286 -0.14178 0.000001000.00000 132 D70 0.06840 -0.08264 0.000001000.00000 133 D71 0.06053 0.01758 0.000001000.00000 134 D72 0.18462 -0.09558 0.000001000.00000 135 D73 0.04016 -0.03644 0.000001000.00000 136 D74 0.02790 0.00575 0.000001000.00000 137 D75 -0.13686 0.05095 0.000001000.00000 138 D76 0.00337 -0.01190 0.000001000.00000 RFO step: Lambda0=1.502371756D-06 Lambda=-1.14957366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01139218 RMS(Int)= 0.00013344 Iteration 2 RMS(Cart)= 0.00011577 RMS(Int)= 0.00006662 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07904 0.00002 0.00000 0.00031 0.00031 2.07934 R2 2.07945 -0.00037 0.00000 -0.00163 -0.00159 2.07786 R3 2.60926 0.00196 0.00000 0.00484 0.00482 2.61408 R4 4.01146 0.00005 0.00000 -0.00738 -0.00744 4.00402 R5 4.37321 -0.00013 0.00000 -0.00161 -0.00155 4.37166 R6 5.25352 0.00005 0.00000 -0.01996 -0.01996 5.23356 R7 2.07984 -0.00034 0.00000 -0.00081 -0.00080 2.07904 R8 2.08256 -0.00149 0.00000 -0.00515 -0.00503 2.07753 R9 4.00147 0.00025 0.00000 0.00596 0.00577 4.00723 R10 4.37036 0.00049 0.00000 0.00169 0.00181 4.37217 R11 5.20969 -0.00044 0.00000 0.01658 0.01653 5.22622 R12 2.07984 0.00005 0.00000 0.00056 0.00053 2.08037 R13 2.07667 -0.00005 0.00000 0.00002 0.00002 2.07669 R14 2.61054 0.00003 0.00000 0.00079 0.00078 2.61132 R15 2.08237 -0.00010 0.00000 -0.00014 -0.00014 2.08223 R16 2.64259 -0.00010 0.00000 -0.00215 -0.00213 2.64046 R17 2.08161 -0.00018 0.00000 0.00070 0.00070 2.08231 R18 2.61551 -0.00229 0.00000 -0.00509 -0.00499 2.61052 R19 2.08071 -0.00049 0.00000 -0.00074 -0.00076 2.07995 R20 2.07654 0.00007 0.00000 0.00006 0.00006 2.07659 A1 2.01159 -0.00004 0.00000 0.00008 0.00008 2.01167 A2 2.09695 0.00014 0.00000 -0.00405 -0.00402 2.09292 A3 1.57910 -0.00012 0.00000 -0.00409 -0.00408 1.57501 A4 2.09323 -0.00007 0.00000 0.00252 0.00252 2.09575 A5 1.57574 0.00020 0.00000 0.00989 0.00996 1.58570 A6 1.92103 -0.00016 0.00000 -0.00207 -0.00226 1.91878 A7 1.38411 0.00015 0.00000 -0.00210 -0.00215 1.38196 A8 1.31865 -0.00017 0.00000 0.00001 -0.00006 1.31859 A9 2.09434 0.00023 0.00000 -0.00012 -0.00012 2.09422 A10 2.09315 0.00001 0.00000 0.00165 0.00171 2.09486 A11 1.91417 -0.00025 0.00000 0.00512 0.00491 1.91908 A12 2.01505 -0.00022 0.00000 -0.00260 -0.00263 2.01242 A13 1.56610 0.00013 0.00000 0.00517 0.00521 1.57131 A14 1.59484 0.00004 0.00000 -0.00847 -0.00842 1.58641 A15 1.37806 -0.00012 0.00000 0.00453 0.00438 1.38244 A16 1.32711 -0.00015 0.00000 -0.00581 -0.00591 1.32120 A17 1.55010 0.00006 0.00000 0.00041 0.00042 1.55052 A18 1.76935 0.00004 0.00000 0.00412 0.00412 1.77347 A19 1.74189 -0.00021 0.00000 -0.00634 -0.00637 1.73552 A20 2.00384 -0.00009 0.00000 -0.00122 -0.00124 2.00261 A21 2.11310 -0.00002 0.00000 0.00365 0.00363 2.11673 A22 2.09495 0.00015 0.00000 -0.00145 -0.00141 2.09354 A23 1.41080 -0.00003 0.00000 -0.00640 -0.00644 1.40437 A24 1.03870 0.00007 0.00000 0.01082 0.01082 1.04952 A25 1.75532 -0.00017 0.00000 -0.01197 -0.01191 1.74341 A26 1.77299 0.00005 0.00000 -0.00242 -0.00254 1.77045 A27 2.09210 -0.00029 0.00000 -0.00440 -0.00435 2.08774 A28 2.11429 0.00005 0.00000 0.00141 0.00133 2.11563 A29 2.06370 0.00026 0.00000 0.00248 0.00249 2.06619 A30 1.76136 0.00017 0.00000 0.00530 0.00520 1.76656 A31 1.74083 -0.00009 0.00000 0.00304 0.00312 1.74395 A32 1.06380 0.00001 0.00000 -0.01028 -0.01030 1.05349 A33 2.06841 -0.00021 0.00000 -0.00231 -0.00230 2.06610 A34 2.10957 0.00074 0.00000 0.00621 0.00618 2.11575 A35 2.09214 -0.00053 0.00000 -0.00435 -0.00434 2.08780 A36 1.73345 0.00015 0.00000 0.00028 0.00023 1.73368 A37 1.54692 0.00005 0.00000 0.00288 0.00288 1.54980 A38 1.77545 -0.00020 0.00000 -0.00156 -0.00159 1.77386 A39 2.12146 -0.00036 0.00000 -0.00556 -0.00553 2.11593 A40 2.09048 0.00034 0.00000 0.00429 0.00431 2.09479 A41 2.00261 0.00000 0.00000 0.00040 0.00038 2.00299 A42 1.39560 0.00000 0.00000 0.00663 0.00654 1.40213 D1 1.96739 0.00014 0.00000 0.01448 0.01452 1.98191 D2 -1.59687 0.00021 0.00000 0.01161 0.01173 -1.58515 D3 -2.08428 -0.00003 0.00000 0.00036 0.00041 -2.08387 D4 1.47902 -0.00015 0.00000 0.00493 0.00491 1.48392 D5 -0.01393 0.00007 0.00000 0.01365 0.01369 -0.00025 D6 -2.71600 0.00007 0.00000 0.01708 0.01701 -2.69899 D7 1.75888 0.00018 0.00000 0.02345 0.02343 1.78231 D8 2.68528 0.00015 0.00000 0.00996 0.01007 2.69535 D9 -0.01679 0.00015 0.00000 0.01339 0.01339 -0.00340 D10 -1.82510 0.00026 0.00000 0.01975 0.01981 -1.80528 D11 -1.80897 0.00026 0.00000 0.02227 0.02237 -1.78660 D12 1.77215 0.00025 0.00000 0.02570 0.02569 1.79784 D13 -0.03616 0.00037 0.00000 0.03207 0.03212 -0.00405 D14 -0.89523 0.00010 0.00000 -0.01547 -0.01546 -0.91068 D15 1.11340 0.00003 0.00000 -0.01633 -0.01633 1.09707 D16 -3.01322 0.00012 0.00000 -0.01874 -0.01872 -3.03194 D17 -2.90689 0.00014 0.00000 -0.01563 -0.01559 -2.92248 D18 -0.89826 0.00006 0.00000 -0.01649 -0.01647 -0.91473 D19 1.25831 0.00016 0.00000 -0.01890 -0.01886 1.23945 D20 1.24330 0.00017 0.00000 -0.02219 -0.02216 1.22114 D21 -3.03126 0.00009 0.00000 -0.02306 -0.02303 -3.05429 D22 -0.87470 0.00019 0.00000 -0.02546 -0.02542 -0.90012 D23 -0.82965 0.00006 0.00000 -0.01354 -0.01350 -0.84316 D24 1.03132 0.00015 0.00000 -0.01582 -0.01581 1.01551 D25 3.10049 -0.00010 0.00000 -0.01531 -0.01536 3.08514 D26 -1.05373 0.00013 0.00000 -0.01776 -0.01773 -1.07147 D27 1.56424 -0.00006 0.00000 0.01708 0.01697 1.58121 D28 -1.99807 0.00000 0.00000 0.01479 0.01481 -1.98325 D29 -0.40288 0.00010 0.00000 0.00785 0.00794 -0.39494 D30 -1.48881 -0.00006 0.00000 0.00332 0.00331 -1.48549 D31 2.07319 -0.00017 0.00000 0.00606 0.00594 2.07913 D32 0.49615 -0.00033 0.00000 0.00444 0.00423 0.50038 D33 0.93830 -0.00049 0.00000 -0.03143 -0.03143 0.90687 D34 -1.18696 -0.00014 0.00000 -0.02632 -0.02635 -1.21331 D35 3.08911 -0.00013 0.00000 -0.02724 -0.02725 3.06186 D36 3.06685 -0.00024 0.00000 -0.02829 -0.02826 3.03859 D37 0.94159 0.00011 0.00000 -0.02318 -0.02317 0.91841 D38 -1.06553 0.00012 0.00000 -0.02410 -0.02408 -1.08961 D39 -1.20128 -0.00046 0.00000 -0.03082 -0.03083 -1.23211 D40 2.95665 -0.00011 0.00000 -0.02571 -0.02575 2.93090 D41 0.94953 -0.00010 0.00000 -0.02663 -0.02665 0.92288 D42 0.87215 0.00007 0.00000 -0.02111 -0.02116 0.85099 D43 1.09931 0.00026 0.00000 -0.02116 -0.02116 1.07815 D44 -3.05877 0.00006 0.00000 -0.02091 -0.02088 -3.07965 D45 -0.98425 -0.00050 0.00000 -0.02642 -0.02646 -1.01071 D46 -1.39489 -0.00008 0.00000 0.00102 0.00099 -1.39390 D47 2.14347 -0.00022 0.00000 -0.00116 -0.00125 2.14222 D48 -1.93043 0.00008 0.00000 0.01076 0.01075 -1.91968 D49 1.03491 0.00017 0.00000 0.00759 0.00753 1.04244 D50 -2.10282 0.00015 0.00000 0.00724 0.00732 -2.09550 D51 2.70228 0.00014 0.00000 0.01339 0.01341 2.71569 D52 -0.61557 0.00023 0.00000 0.01021 0.01019 -0.60537 D53 1.45592 0.00005 0.00000 0.00481 0.00485 1.46078 D54 -0.02216 0.00004 0.00000 0.01095 0.01094 -0.01122 D55 2.94318 0.00014 0.00000 0.00778 0.00772 2.95090 D56 -0.02327 -0.00002 0.00000 0.02000 0.02002 -0.00325 D57 -1.89971 0.00006 0.00000 0.01388 0.01388 -1.88584 D58 1.06862 0.00001 0.00000 0.01044 0.01037 1.07899 D59 -1.09201 -0.00013 0.00000 0.00885 0.00892 -1.08309 D60 -2.96846 -0.00005 0.00000 0.00273 0.00278 -2.96568 D61 -0.00012 -0.00010 0.00000 -0.00071 -0.00073 -0.00086 D62 1.87612 -0.00009 0.00000 0.00505 0.00507 1.88119 D63 -0.00033 -0.00001 0.00000 -0.00107 -0.00108 -0.00140 D64 2.96801 -0.00006 0.00000 -0.00451 -0.00459 2.96342 D65 0.44038 -0.00022 0.00000 0.00575 0.00559 0.44597 D66 2.08361 -0.00014 0.00000 0.00820 0.00800 2.09161 D67 -1.46796 -0.00020 0.00000 0.00585 0.00574 -1.46221 D68 -1.05075 0.00001 0.00000 0.00917 0.00922 -1.04153 D69 0.59248 0.00008 0.00000 0.01162 0.01164 0.60412 D70 -2.95909 0.00002 0.00000 0.00927 0.00938 -2.94971 D71 1.91524 0.00000 0.00000 0.00591 0.00589 1.92113 D72 -2.72471 0.00007 0.00000 0.00836 0.00830 -2.71641 D73 0.00690 0.00001 0.00000 0.00601 0.00605 0.01295 D74 -0.40143 0.00008 0.00000 0.00798 0.00806 -0.39337 D75 -2.14856 -0.00008 0.00000 0.00634 0.00650 -2.14207 D76 1.38383 -0.00011 0.00000 0.00763 0.00769 1.39152 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.050191 0.001800 NO RMS Displacement 0.011386 0.001200 NO Predicted change in Energy=-5.791931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688423 -1.000239 0.628226 2 1 0 -0.888771 -1.727167 0.421143 3 1 0 -2.566109 -1.404867 1.152599 4 6 0 -1.390074 0.347785 0.714054 5 1 0 -0.354242 0.691672 0.575524 6 1 0 -2.032344 1.016887 1.304338 7 6 0 -2.574024 -1.426152 -1.248945 8 1 0 -1.599404 -1.239952 -1.725799 9 1 0 -2.834874 -2.487557 -1.134743 10 6 0 -3.569379 -0.467626 -1.252611 11 1 0 -4.622446 -0.775686 -1.151310 12 6 0 -3.264417 0.893370 -1.168570 13 1 0 -4.089100 1.605794 -1.005594 14 6 0 -1.956953 1.329983 -1.077764 15 1 0 -1.141939 0.803154 -1.597053 16 1 0 -1.743602 2.379612 -0.832177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100342 0.000000 3 H 1.099557 1.858056 0.000000 4 C 1.383310 2.154652 2.155730 0.000000 5 H 2.155315 2.482003 3.101750 1.100180 0.000000 6 H 2.155042 3.101229 2.484516 1.099383 1.858214 7 C 2.118835 2.391627 2.401652 2.898613 3.569496 8 H 2.367872 2.313382 3.040871 2.918494 3.252336 9 H 2.575757 2.605051 2.544875 3.680307 4.380188 10 C 2.712788 3.401993 2.769478 3.046643 3.875972 11 H 3.438846 4.161520 3.151569 3.897434 4.832459 12 C 3.049260 3.877898 3.340262 2.712028 3.398774 13 H 3.901798 4.835940 4.005169 3.438680 4.157489 14 C 2.900422 3.568459 3.581201 2.120537 2.389453 15 H 2.915945 3.246495 3.803183 2.368574 2.313652 16 H 3.682283 4.378033 4.351797 2.577621 2.600208 6 7 8 9 10 6 H 0.000000 7 C 3.575068 0.000000 8 H 3.802958 1.100884 0.000000 9 H 4.344455 1.098937 1.852634 0.000000 10 C 3.332303 1.381853 2.168224 2.152559 0.000000 11 H 3.994014 2.151434 3.111971 2.475114 1.101868 12 C 2.765598 2.421422 2.762939 3.408272 1.397274 13 H 3.148467 3.398143 3.849097 4.283139 2.151789 14 C 2.403773 2.829552 2.674389 3.917601 2.421133 15 H 3.042462 2.672424 2.097648 3.729414 2.761518 16 H 2.550507 3.917542 3.731031 4.997174 3.408370 11 12 13 14 15 11 H 0.000000 12 C 2.151810 0.000000 13 H 2.444819 1.101913 0.000000 14 C 3.397661 1.381426 2.151123 0.000000 15 H 3.847772 2.167175 3.111240 1.100662 0.000000 16 H 4.283163 2.152894 2.475930 1.098887 1.852634 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 -1.463570 -0.678673 -0.250247 2 1 0 -2.012946 -1.219940 0.534589 3 1 0 -1.316904 -1.233575 -1.188116 4 6 0 -1.449474 0.704561 -0.253651 5 1 0 -1.987361 1.261921 0.527645 6 1 0 -1.288343 1.250770 -1.194043 7 6 0 0.370346 -1.418050 0.511029 8 1 0 0.079247 -1.050544 1.507094 9 1 0 0.249288 -2.500734 0.366793 10 6 0 1.248797 -0.709752 -0.286564 11 1 0 1.831952 -1.238660 -1.057473 12 6 0 1.262312 0.687456 -0.285543 13 1 0 1.856731 1.206032 -1.054931 14 6 0 0.397362 1.411373 0.512044 15 1 0 0.097952 1.047021 1.506558 16 1 0 0.295743 2.496223 0.369481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760358 3.8568108 2.4524716 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 142.1885550404 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000694 -0.000548 0.010122 Ang= 1.16 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) = 0.111656353631 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000295023 0.000544730 0.000061797 2 1 -0.000074047 -0.000002762 -0.000010799 3 1 -0.000052076 0.000097107 -0.000008560 4 6 -0.000098356 -0.000626870 -0.000078133 5 1 0.000025451 -0.000023044 0.000063153 6 1 -0.000079693 0.000068105 0.000047730 7 6 0.000014192 -0.000038312 -0.000096866 8 1 -0.000096662 0.000049507 0.000027985 9 1 0.000049213 -0.000010060 -0.000010896 10 6 0.000003334 -0.000299456 0.000009275 11 1 -0.000014085 0.000008237 -0.000012744 12 6 -0.000324300 0.000219945 0.000048697 13 1 -0.000019007 -0.000015050 0.000031869 14 6 0.000296520 0.000056144 -0.000011404 15 1 0.000077962 -0.000021519 -0.000034123 16 1 -0.000003469 -0.000006704 -0.000026979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626870 RMS 0.000158527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525850 RMS 0.000062214 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 29 30 31 32 33 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 --- -0.02417 0.00027 0.00656 0.00851 0.01122 Eigenvalues --- 0.01251 0.01471 0.01719 0.01742 0.01889 Eigenvalues --- 0.02187 0.02252 0.02546 0.02722 0.02926 Eigenvalues --- 0.03434 0.03729 0.03940 0.04207 0.04341 Eigenvalues --- 0.04693 0.05370 0.05696 0.05765 0.07793 Eigenvalues --- 0.08298 0.10240 0.10722 0.28057 0.31365 Eigenvalues --- 0.31560 0.33546 0.35317 0.36225 0.36654 Eigenvalues --- 0.37268 0.37917 0.37999 0.46379 0.52842 Eigenvalues --- 0.59428 0.687171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 D50 1 0.48517 0.34373 0.27217 0.20504 0.18226 D1 D52 D8 D66 D10 1 -0.18026 0.16859 0.15065 -0.14417 0.14326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00028 -0.01536 0.00011 -0.02417 2 R2 -0.00503 -0.01585 0.00004 0.00027 3 R3 0.03233 -0.10334 -0.00009 0.00656 4 R4 -0.05939 0.48517 0.00002 0.00851 5 R5 0.18670 0.02317 0.00002 0.01122 6 R6 0.38356 0.10712 0.00001 0.01251 7 R7 0.00155 0.00080 0.00002 0.01471 8 R8 -0.01797 -0.03063 0.00002 0.01719 9 R9 -0.00867 0.34373 -0.00002 0.01742 10 R10 0.16963 0.10252 0.00002 0.01889 11 R11 0.42868 0.27217 -0.00003 0.02187 12 R12 0.00073 -0.01714 -0.00001 0.02252 13 R13 -0.00021 -0.00977 0.00001 0.02546 14 R14 0.04110 -0.08842 -0.00005 0.02722 15 R15 -0.00344 0.00311 0.00004 0.02926 16 R16 -0.02484 0.06121 0.00006 0.03434 17 R17 -0.00342 -0.00199 -0.00002 0.03729 18 R18 0.02370 -0.05691 -0.00004 0.03940 19 R19 0.00209 -0.00134 0.00002 0.04207 20 R20 -0.00010 -0.00279 0.00002 0.04341 21 A1 -0.01454 0.00114 0.00003 0.04693 22 A2 -0.01798 0.06707 -0.00002 0.05370 23 A3 0.07708 -0.09625 0.00006 0.05696 24 A4 -0.02230 0.02627 0.00000 0.05765 25 A5 0.07531 -0.11132 -0.00003 0.07793 26 A6 -0.02112 -0.01934 -0.00003 0.08298 27 A7 -0.06280 0.08789 -0.00008 0.10240 28 A8 -0.06115 0.10781 -0.00001 0.10722 29 A9 -0.01973 0.03635 0.00004 0.28057 30 A10 -0.02765 0.02656 -0.00012 0.31365 31 A11 0.00508 -0.01070 0.00000 0.31560 32 A12 -0.00885 -0.04399 0.00002 0.33546 33 A13 0.06462 -0.01453 -0.00013 0.35317 34 A14 0.06517 -0.02893 0.00015 0.36225 35 A15 -0.03283 0.00522 -0.00011 0.36654 36 A16 -0.07300 0.02512 0.00001 0.37268 37 A17 0.04996 -0.12370 0.00006 0.37917 38 A18 -0.06181 -0.05918 0.00007 0.37999 39 A19 0.12503 -0.02262 -0.00058 0.46379 40 A20 -0.00259 0.00460 0.00005 0.52842 41 A21 -0.03434 0.03653 0.00027 0.59428 42 A22 -0.01066 0.03873 -0.00001 0.68717 43 A23 -0.03902 0.11632 0.000001000.00000 44 A24 -0.09557 0.04867 0.000001000.00000 45 A25 0.07116 0.02101 0.000001000.00000 46 A26 -0.01487 -0.02196 0.000001000.00000 47 A27 -0.00499 0.00410 0.000001000.00000 48 A28 -0.01725 0.02625 0.000001000.00000 49 A29 0.01663 -0.02355 0.000001000.00000 50 A30 -0.02478 -0.01058 0.000001000.00000 51 A31 0.09070 0.04262 0.000001000.00000 52 A32 -0.10276 0.00107 0.000001000.00000 53 A33 0.02180 -0.00973 0.000001000.00000 54 A34 -0.00976 0.00972 0.000001000.00000 55 A35 -0.01682 0.00532 0.000001000.00000 56 A36 0.11619 0.01797 0.000001000.00000 57 A37 0.04975 -0.10846 0.000001000.00000 58 A38 -0.04325 0.02733 0.000001000.00000 59 A39 -0.03863 0.00277 0.000001000.00000 60 A40 -0.01220 0.02445 0.000001000.00000 61 A41 0.00003 -0.00473 0.000001000.00000 62 A42 -0.01990 0.09457 0.000001000.00000 63 D1 0.10747 -0.18026 0.000001000.00000 64 D2 -0.03095 0.05463 0.000001000.00000 65 D3 -0.09145 0.20504 0.000001000.00000 66 D4 0.04608 -0.04092 0.000001000.00000 67 D5 0.03013 -0.09017 0.000001000.00000 68 D6 0.17657 -0.12782 0.000001000.00000 69 D7 0.10494 -0.09757 0.000001000.00000 70 D8 -0.11304 0.15065 0.000001000.00000 71 D9 0.03341 0.11300 0.000001000.00000 72 D10 -0.03822 0.14326 0.000001000.00000 73 D11 -0.04366 0.01032 0.000001000.00000 74 D12 0.10279 -0.02733 0.000001000.00000 75 D13 0.03116 0.00293 0.000001000.00000 76 D14 -0.00045 -0.00576 0.000001000.00000 77 D15 0.00321 -0.03230 0.000001000.00000 78 D16 0.01556 -0.01855 0.000001000.00000 79 D17 0.01178 -0.00382 0.000001000.00000 80 D18 0.01545 -0.03036 0.000001000.00000 81 D19 0.02780 -0.01661 0.000001000.00000 82 D20 0.00828 0.02128 0.000001000.00000 83 D21 0.01194 -0.00526 0.000001000.00000 84 D22 0.02429 0.00849 0.000001000.00000 85 D23 0.04260 -0.09196 0.000001000.00000 86 D24 -0.04807 0.07201 0.000001000.00000 87 D25 -0.08270 0.05945 0.000001000.00000 88 D26 -0.04513 0.03420 0.000001000.00000 89 D27 0.07029 -0.01093 0.000001000.00000 90 D28 -0.07397 0.04106 0.000001000.00000 91 D29 0.02859 0.00181 0.000001000.00000 92 D30 -0.06515 -0.01585 0.000001000.00000 93 D31 0.07711 -0.07040 0.000001000.00000 94 D32 -0.02502 -0.03980 0.000001000.00000 95 D33 -0.07877 -0.01605 0.000001000.00000 96 D34 -0.05729 -0.00073 0.000001000.00000 97 D35 -0.06498 0.02570 0.000001000.00000 98 D36 -0.07134 0.01482 0.000001000.00000 99 D37 -0.04987 0.03014 0.000001000.00000 100 D38 -0.05755 0.05657 0.000001000.00000 101 D39 -0.07854 -0.02966 0.000001000.00000 102 D40 -0.05707 -0.01434 0.000001000.00000 103 D41 -0.06475 0.01209 0.000001000.00000 104 D42 -0.07802 0.07527 0.000001000.00000 105 D43 0.01131 -0.03838 0.000001000.00000 106 D44 0.05751 -0.03772 0.000001000.00000 107 D45 -0.00071 -0.05523 0.000001000.00000 108 D46 0.03016 0.11148 0.000001000.00000 109 D47 0.15935 -0.11045 0.000001000.00000 110 D48 -0.03062 -0.02671 0.000001000.00000 111 D49 -0.06553 0.01519 0.000001000.00000 112 D50 -0.12393 0.18226 0.000001000.00000 113 D51 -0.16049 0.12669 0.000001000.00000 114 D52 -0.19541 0.16859 0.000001000.00000 115 D53 0.01049 -0.04349 0.000001000.00000 116 D54 -0.02607 -0.09906 0.000001000.00000 117 D55 -0.06099 -0.05716 0.000001000.00000 118 D56 0.02049 0.01411 0.000001000.00000 119 D57 -0.08097 -0.02659 0.000001000.00000 120 D58 -0.11354 0.00827 0.000001000.00000 121 D59 0.13959 -0.02779 0.000001000.00000 122 D60 0.03813 -0.06849 0.000001000.00000 123 D61 0.00556 -0.03364 0.000001000.00000 124 D62 0.10299 0.01630 0.000001000.00000 125 D63 0.00152 -0.02441 0.000001000.00000 126 D64 -0.03105 0.01045 0.000001000.00000 127 D65 -0.00265 -0.02703 0.000001000.00000 128 D66 0.12044 -0.14417 0.000001000.00000 129 D67 -0.02336 -0.08149 0.000001000.00000 130 D68 0.09148 -0.00767 0.000001000.00000 131 D69 0.21457 -0.12481 0.000001000.00000 132 D70 0.07077 -0.06213 0.000001000.00000 133 D71 0.06236 0.02612 0.000001000.00000 134 D72 0.18545 -0.09102 0.000001000.00000 135 D73 0.04166 -0.02834 0.000001000.00000 136 D74 0.03021 0.00669 0.000001000.00000 137 D75 -0.13314 0.05179 0.000001000.00000 138 D76 0.00572 -0.01421 0.000001000.00000 RFO step: Lambda0=4.621187534D-07 Lambda=-9.79486195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138579 RMS(Int)= 0.00013066 Iteration 2 RMS(Cart)= 0.00011612 RMS(Int)= 0.00006082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 -0.00005 0.00000 -0.00017 -0.00016 2.07918 R2 2.07786 0.00003 0.00000 0.00041 0.00047 2.07833 R3 2.61408 -0.00053 0.00000 -0.00228 -0.00226 2.61181 R4 4.00402 0.00007 0.00000 -0.00400 -0.00415 3.99987 R5 4.37166 0.00001 0.00000 0.01976 0.01985 4.39151 R6 5.23356 -0.00005 0.00000 -0.02407 -0.02407 5.20949 R7 2.07904 0.00003 0.00000 0.00039 0.00041 2.07945 R8 2.07753 0.00012 0.00000 0.00134 0.00140 2.07893 R9 4.00723 0.00002 0.00000 -0.00046 -0.00058 4.00666 R10 4.37217 0.00000 0.00000 -0.00929 -0.00923 4.36294 R11 5.22622 0.00003 0.00000 0.01873 0.01873 5.24495 R12 2.08037 -0.00007 0.00000 -0.00014 -0.00014 2.08023 R13 2.07669 0.00000 0.00000 -0.00009 -0.00009 2.07660 R14 2.61132 -0.00001 0.00000 0.00048 0.00048 2.61180 R15 2.08223 0.00001 0.00000 -0.00014 -0.00014 2.08209 R16 2.64046 0.00016 0.00000 0.00093 0.00092 2.64138 R17 2.08231 0.00001 0.00000 -0.00037 -0.00037 2.08195 R18 2.61052 0.00027 0.00000 0.00211 0.00213 2.61264 R19 2.07995 0.00008 0.00000 0.00061 0.00062 2.08057 R20 2.07659 -0.00001 0.00000 -0.00005 -0.00005 2.07654 A1 2.01167 0.00001 0.00000 0.00007 0.00006 2.01173 A2 2.09292 -0.00002 0.00000 0.00249 0.00253 2.09545 A3 1.57501 -0.00002 0.00000 -0.00413 -0.00411 1.57090 A4 2.09575 0.00000 0.00000 -0.00361 -0.00359 2.09216 A5 1.58570 -0.00003 0.00000 0.00705 0.00713 1.59283 A6 1.91878 0.00007 0.00000 -0.00036 -0.00054 1.91823 A7 1.38196 0.00001 0.00000 -0.00653 -0.00666 1.37530 A8 1.31859 0.00004 0.00000 0.00572 0.00562 1.32421 A9 2.09422 -0.00003 0.00000 -0.00185 -0.00182 2.09240 A10 2.09486 0.00001 0.00000 0.00187 0.00189 2.09675 A11 1.91908 0.00006 0.00000 0.00058 0.00045 1.91953 A12 2.01242 0.00001 0.00000 -0.00075 -0.00076 2.01166 A13 1.57131 -0.00002 0.00000 0.00623 0.00624 1.57756 A14 1.58641 -0.00002 0.00000 -0.00522 -0.00517 1.58125 A15 1.38244 0.00002 0.00000 0.00289 0.00279 1.38523 A16 1.32120 0.00003 0.00000 -0.00554 -0.00563 1.31557 A17 1.55052 -0.00001 0.00000 0.00435 0.00433 1.55485 A18 1.77347 0.00001 0.00000 0.00194 0.00191 1.77538 A19 1.73552 -0.00001 0.00000 -0.00356 -0.00359 1.73193 A20 2.00261 0.00000 0.00000 0.00030 0.00028 2.00289 A21 2.11673 0.00001 0.00000 -0.00291 -0.00288 2.11385 A22 2.09354 -0.00001 0.00000 0.00155 0.00157 2.09511 A23 1.40437 0.00001 0.00000 -0.01452 -0.01457 1.38980 A24 1.04952 0.00003 0.00000 0.01165 0.01165 1.06117 A25 1.74341 0.00002 0.00000 -0.00172 -0.00165 1.74176 A26 1.77045 -0.00006 0.00000 -0.01000 -0.01016 1.76030 A27 2.08774 0.00003 0.00000 0.00111 0.00112 2.08886 A28 2.11563 -0.00004 0.00000 -0.00128 -0.00132 2.11431 A29 2.06619 0.00001 0.00000 0.00010 0.00011 2.06631 A30 1.76656 -0.00005 0.00000 0.00924 0.00909 1.77566 A31 1.74395 0.00001 0.00000 0.00188 0.00195 1.74590 A32 1.05349 0.00001 0.00000 -0.00980 -0.00979 1.04370 A33 2.06610 0.00004 0.00000 0.00021 0.00023 2.06633 A34 2.11575 -0.00010 0.00000 -0.00120 -0.00124 2.11451 A35 2.08780 0.00006 0.00000 0.00130 0.00131 2.08910 A36 1.73368 -0.00004 0.00000 0.00254 0.00249 1.73618 A37 1.54980 0.00000 0.00000 -0.00122 -0.00123 1.54857 A38 1.77386 0.00003 0.00000 0.00052 0.00051 1.77438 A39 2.11593 0.00004 0.00000 0.00167 0.00168 2.11762 A40 2.09479 -0.00003 0.00000 -0.00164 -0.00163 2.09316 A41 2.00299 -0.00001 0.00000 -0.00074 -0.00075 2.00225 A42 1.40213 -0.00001 0.00000 0.00975 0.00969 1.41183 D1 1.98191 -0.00004 0.00000 0.01396 0.01388 1.99579 D2 -1.58515 -0.00006 0.00000 0.01051 0.01053 -1.57462 D3 -2.08387 0.00005 0.00000 0.00421 0.00433 -2.07955 D4 1.48392 0.00007 0.00000 0.00607 0.00608 1.49000 D5 -0.00025 -0.00003 0.00000 0.01765 0.01764 0.01739 D6 -2.69899 0.00000 0.00000 0.01971 0.01962 -2.67938 D7 1.78231 -0.00003 0.00000 0.02495 0.02487 1.80718 D8 2.69535 -0.00005 0.00000 0.01502 0.01511 2.71045 D9 -0.00340 -0.00002 0.00000 0.01708 0.01708 0.01369 D10 -1.80528 -0.00005 0.00000 0.02232 0.02234 -1.78294 D11 -1.78660 -0.00004 0.00000 0.02184 0.02191 -1.76469 D12 1.79784 -0.00001 0.00000 0.02390 0.02389 1.82173 D13 -0.00405 -0.00004 0.00000 0.02915 0.02915 0.02510 D14 -0.91068 -0.00004 0.00000 -0.02942 -0.02944 -0.94012 D15 1.09707 -0.00003 0.00000 -0.02803 -0.02805 1.06902 D16 -3.03194 -0.00004 0.00000 -0.02698 -0.02701 -3.05895 D17 -2.92248 -0.00005 0.00000 -0.02950 -0.02948 -2.95196 D18 -0.91473 -0.00004 0.00000 -0.02811 -0.02810 -0.94283 D19 1.23945 -0.00005 0.00000 -0.02706 -0.02706 1.21239 D20 1.22114 -0.00005 0.00000 -0.02857 -0.02857 1.19257 D21 -3.05429 -0.00005 0.00000 -0.02718 -0.02719 -3.08148 D22 -0.90012 -0.00006 0.00000 -0.02613 -0.02615 -0.92626 D23 -0.84316 -0.00005 0.00000 -0.02371 -0.02362 -0.86677 D24 1.01551 -0.00002 0.00000 -0.02158 -0.02159 0.99392 D25 3.08514 0.00000 0.00000 -0.02066 -0.02069 3.06445 D26 -1.07147 -0.00001 0.00000 -0.02447 -0.02443 -1.09590 D27 1.58121 0.00004 0.00000 0.01087 0.01083 1.59204 D28 -1.98325 0.00001 0.00000 0.00956 0.00961 -1.97365 D29 -0.39494 -0.00001 0.00000 0.00673 0.00683 -0.38811 D30 -1.48549 -0.00002 0.00000 0.00550 0.00552 -1.47998 D31 2.07913 0.00002 0.00000 0.00778 0.00771 2.08684 D32 0.50038 0.00004 0.00000 0.00337 0.00326 0.50364 D33 0.90687 0.00007 0.00000 -0.02266 -0.02265 0.88422 D34 -1.21331 0.00002 0.00000 -0.02433 -0.02433 -1.23764 D35 3.06186 0.00003 0.00000 -0.02334 -0.02334 3.03852 D36 3.03859 0.00004 0.00000 -0.02186 -0.02183 3.01675 D37 0.91841 -0.00001 0.00000 -0.02353 -0.02351 0.89490 D38 -1.08961 0.00000 0.00000 -0.02254 -0.02252 -1.11213 D39 -1.23211 0.00005 0.00000 -0.02254 -0.02255 -1.25466 D40 2.93090 0.00000 0.00000 -0.02421 -0.02423 2.90667 D41 0.92288 0.00001 0.00000 -0.02323 -0.02324 0.89964 D42 0.85099 0.00000 0.00000 -0.02077 -0.02079 0.83019 D43 1.07815 -0.00005 0.00000 -0.02282 -0.02285 1.05529 D44 -3.07965 -0.00002 0.00000 -0.01892 -0.01890 -3.09855 D45 -1.01071 0.00004 0.00000 -0.01737 -0.01736 -1.02807 D46 -1.39390 -0.00001 0.00000 0.00433 0.00423 -1.38967 D47 2.14222 -0.00001 0.00000 0.00675 0.00657 2.14879 D48 -1.91968 -0.00002 0.00000 0.00107 0.00109 -1.91859 D49 1.04244 -0.00004 0.00000 0.00059 0.00055 1.04299 D50 -2.09550 0.00002 0.00000 0.00309 0.00323 -2.09227 D51 2.71569 0.00000 0.00000 -0.00127 -0.00122 2.71447 D52 -0.60537 -0.00002 0.00000 -0.00174 -0.00176 -0.60713 D53 1.46078 0.00001 0.00000 0.00599 0.00604 1.46682 D54 -0.01122 -0.00001 0.00000 0.00163 0.00160 -0.00962 D55 2.95090 -0.00003 0.00000 0.00115 0.00105 2.95196 D56 -0.00325 0.00001 0.00000 0.02246 0.02245 0.01920 D57 -1.88584 0.00002 0.00000 0.01429 0.01425 -1.87159 D58 1.07899 0.00000 0.00000 0.01644 0.01634 1.09533 D59 -1.08309 0.00001 0.00000 0.01446 0.01455 -1.06853 D60 -2.96568 0.00002 0.00000 0.00629 0.00635 -2.95933 D61 -0.00086 0.00000 0.00000 0.00845 0.00845 0.00759 D62 1.88119 0.00000 0.00000 0.01409 0.01412 1.89531 D63 -0.00140 0.00000 0.00000 0.00592 0.00592 0.00452 D64 2.96342 -0.00002 0.00000 0.00808 0.00801 2.97143 D65 0.44597 0.00001 0.00000 0.00509 0.00503 0.45100 D66 2.09161 0.00000 0.00000 0.00557 0.00547 2.09709 D67 -1.46221 0.00001 0.00000 0.00339 0.00335 -1.45886 D68 -1.04153 0.00002 0.00000 -0.00146 -0.00140 -1.04293 D69 0.60412 0.00000 0.00000 -0.00098 -0.00096 0.60316 D70 -2.94971 0.00002 0.00000 -0.00317 -0.00308 -2.95279 D71 1.92113 0.00000 0.00000 0.00061 0.00060 1.92173 D72 -2.71641 -0.00002 0.00000 0.00109 0.00105 -2.71536 D73 0.01295 0.00000 0.00000 -0.00110 -0.00107 0.01187 D74 -0.39337 0.00000 0.00000 0.00719 0.00728 -0.38609 D75 -2.14207 0.00004 0.00000 0.00481 0.00496 -2.13711 D76 1.39152 0.00003 0.00000 0.00713 0.00721 1.39873 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.049104 0.001800 NO RMS Displacement 0.011389 0.001200 NO Predicted change in Energy=-4.900017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698742 -0.997426 0.631693 2 1 0 -0.910577 -1.740094 0.437265 3 1 0 -2.586502 -1.381262 1.155263 4 6 0 -1.380781 0.345377 0.709242 5 1 0 -0.340660 0.672064 0.559901 6 1 0 -2.006359 1.027641 1.303751 7 6 0 -2.566413 -1.425033 -1.250979 8 1 0 -1.592332 -1.228821 -1.724737 9 1 0 -2.819911 -2.488867 -1.143516 10 6 0 -3.567566 -0.472202 -1.255289 11 1 0 -4.619506 -0.785638 -1.159740 12 6 0 -3.269137 0.890275 -1.164036 13 1 0 -4.096778 1.597720 -0.995768 14 6 0 -1.961979 1.331762 -1.075312 15 1 0 -1.145285 0.811845 -1.599599 16 1 0 -1.753571 2.381671 -0.826821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100256 0.000000 3 H 1.099806 1.858226 0.000000 4 C 1.382112 2.155053 2.152668 0.000000 5 H 2.153308 2.481603 3.100711 1.100399 0.000000 6 H 2.155734 3.100306 2.482223 1.100124 1.858575 7 C 2.116637 2.385628 2.406724 2.895262 3.554023 8 H 2.370154 2.323886 3.050576 2.906391 3.224844 9 H 2.575419 2.589417 2.562353 3.679232 4.363462 10 C 2.707224 3.395862 2.756743 3.051204 3.875200 11 H 3.432921 4.149405 3.138011 3.906614 4.836381 12 C 3.042071 3.878893 3.317381 2.715138 3.405224 13 H 3.890242 4.831818 3.972682 3.442682 4.169576 14 C 2.899703 3.581848 3.567351 2.120231 2.395370 15 H 2.925482 3.273576 3.804746 2.367235 2.308767 16 H 3.680838 4.392892 4.333832 2.577781 2.615736 6 7 8 9 10 6 H 0.000000 7 C 3.585515 0.000000 8 H 3.799314 1.100808 0.000000 9 H 4.360827 1.098887 1.852696 0.000000 10 C 3.351952 1.382105 2.166657 2.153699 0.000000 11 H 4.023097 2.152288 3.111176 2.477861 1.101794 12 C 2.775509 2.421163 2.759824 3.408933 1.397759 13 H 3.159530 3.397673 3.846164 4.283972 2.152206 14 C 2.398834 2.827741 2.667392 3.916364 2.421691 15 H 3.036027 2.672969 2.092804 3.729221 2.763109 16 H 2.537053 3.915561 3.723964 4.995951 3.408629 11 12 13 14 15 11 H 0.000000 12 C 2.152255 0.000000 13 H 2.445512 1.101718 0.000000 14 C 3.398965 1.382551 2.152772 0.000000 15 H 3.849109 2.169473 3.113442 1.100990 0.000000 16 H 4.284422 2.152886 2.476640 1.098859 1.852444 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 -1.448189 -0.698498 -0.261241 2 1 0 -1.993940 -1.265504 0.507670 3 1 0 -1.281651 -1.232277 -1.208298 4 6 0 -1.462891 0.683419 -0.243289 5 1 0 -2.007774 1.215684 0.550861 6 1 0 -1.321283 1.249419 -1.175955 7 6 0 0.387300 -1.409869 0.516632 8 1 0 0.090627 -1.037724 1.509241 9 1 0 0.281335 -2.495261 0.381544 10 6 0 1.258946 -0.694941 -0.282946 11 1 0 1.852272 -1.219923 -1.048654 12 6 0 1.251767 0.702778 -0.290490 13 1 0 1.836188 1.225485 -1.064450 14 6 0 0.378668 1.417846 0.508148 15 1 0 0.087934 1.055077 1.506171 16 1 0 0.262685 2.500612 0.360990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778207 3.8583731 2.4548853 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 142.2028014636 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000018 0.000120 -0.007080 Ang= 0.81 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) = 0.111668759619 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 -0.000481361 -0.001206401 -0.000024861 2 1 0.000040520 0.000028579 -0.000088451 3 1 0.000039692 -0.000172580 -0.000051906 4 6 0.000256457 0.001513861 -0.000102751 5 1 -0.000080686 0.000111651 0.000115113 6 1 0.000092211 -0.000291575 -0.000225789 7 6 0.000039427 0.000121426 -0.000008061 8 1 0.000122503 -0.000129720 0.000093957 9 1 -0.000036438 0.000044835 0.000048623 10 6 -0.000064547 0.000616621 0.000253629 11 1 0.000018479 -0.000036775 0.000056197 12 6 0.000692554 -0.000473763 -0.000286101 13 1 0.000047609 0.000061387 -0.000018194 14 6 -0.000459025 -0.000241771 0.000231618 15 1 -0.000285200 0.000048962 -0.000032674 16 1 0.000057803 0.000005264 0.000039650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513861 RMS 0.000353496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123966 RMS 0.000133034 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 29 30 31 32 33 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 --- -0.02733 0.00117 0.00688 0.00883 0.01194 Eigenvalues --- 0.01274 0.01508 0.01691 0.01754 0.01924 Eigenvalues --- 0.02154 0.02257 0.02547 0.02725 0.02958 Eigenvalues --- 0.03435 0.03735 0.03943 0.04215 0.04352 Eigenvalues --- 0.04693 0.05387 0.05719 0.05770 0.07809 Eigenvalues --- 0.08289 0.10256 0.10728 0.28131 0.31375 Eigenvalues --- 0.31571 0.33633 0.35343 0.36297 0.36659 Eigenvalues --- 0.37272 0.37930 0.38024 0.46490 0.52852 Eigenvalues --- 0.59536 0.687761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 D3 D1 R11 1 0.48641 0.33028 0.20812 -0.19919 0.19567 D50 D52 R10 D8 D10 1 0.19477 0.19082 0.15621 0.15549 0.14752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00020 -0.01500 -0.00025 -0.02733 2 R2 -0.00462 -0.01589 -0.00015 0.00117 3 R3 0.03146 -0.10454 -0.00002 0.00688 4 R4 -0.06077 0.48641 -0.00009 0.00883 5 R5 0.18933 0.01198 0.00006 0.01194 6 R6 0.37453 0.03715 0.00004 0.01274 7 R7 0.00165 0.00009 -0.00006 0.01508 8 R8 -0.01797 -0.02732 -0.00006 0.01691 9 R9 -0.00958 0.33028 0.00007 0.01754 10 R10 0.16607 0.15621 0.00000 0.01924 11 R11 0.42909 0.19567 -0.00001 0.02154 12 R12 0.00076 -0.01614 -0.00001 0.02257 13 R13 -0.00024 -0.00982 -0.00003 0.02547 14 R14 0.04064 -0.08944 0.00008 0.02725 15 R15 -0.00347 0.00306 -0.00017 0.02958 16 R16 -0.02420 0.06222 -0.00008 0.03435 17 R17 -0.00350 -0.00171 0.00004 0.03735 18 R18 0.02440 -0.05862 0.00007 0.03943 19 R19 0.00200 -0.00131 -0.00008 0.04215 20 R20 -0.00012 -0.00264 0.00000 0.04352 21 A1 -0.01458 0.00336 -0.00007 0.04693 22 A2 -0.01725 0.07013 0.00010 0.05387 23 A3 0.07533 -0.09805 -0.00012 0.05719 24 A4 -0.02313 0.02731 0.00004 0.05770 25 A5 0.07623 -0.12815 0.00010 0.07809 26 A6 -0.02070 -0.01438 0.00002 0.08289 27 A7 -0.06335 0.08953 0.00020 0.10256 28 A8 -0.05980 0.12034 0.00004 0.10728 29 A9 -0.02014 0.04190 -0.00012 0.28131 30 A10 -0.02692 0.02002 0.00018 0.31375 31 A11 0.00470 -0.01118 0.00008 0.31571 32 A12 -0.00913 -0.04164 -0.00010 0.33633 33 A13 0.06582 -0.01706 0.00023 0.35343 34 A14 0.06369 -0.02854 -0.00042 0.36297 35 A15 -0.03245 0.00228 0.00024 0.36659 36 A16 -0.07391 0.03347 -0.00001 0.37272 37 A17 0.05131 -0.12809 -0.00010 0.37930 38 A18 -0.06077 -0.05069 -0.00030 0.38024 39 A19 0.12276 -0.04199 0.00122 0.46490 40 A20 -0.00241 0.00652 -0.00011 0.52852 41 A21 -0.03485 0.04068 -0.00049 0.59536 42 A22 -0.01058 0.03979 0.00001 0.68776 43 A23 -0.04212 0.11927 0.000001000.00000 44 A24 -0.09254 0.06134 0.000001000.00000 45 A25 0.07115 0.00939 0.000001000.00000 46 A26 -0.01709 -0.02000 0.000001000.00000 47 A27 -0.00523 0.00384 0.000001000.00000 48 A28 -0.01680 0.02889 0.000001000.00000 49 A29 0.01644 -0.02551 0.000001000.00000 50 A30 -0.02316 -0.00929 0.000001000.00000 51 A31 0.09052 0.01717 0.000001000.00000 52 A32 -0.10405 0.02231 0.000001000.00000 53 A33 0.02170 -0.01202 0.000001000.00000 54 A34 -0.00985 0.01215 0.000001000.00000 55 A35 -0.01642 0.00436 0.000001000.00000 56 A36 0.11571 -0.00169 0.000001000.00000 57 A37 0.04890 -0.07960 0.000001000.00000 58 A38 -0.04262 0.01122 0.000001000.00000 59 A39 -0.03825 0.00087 0.000001000.00000 60 A40 -0.01223 0.02807 0.000001000.00000 61 A41 -0.00033 -0.00302 0.000001000.00000 62 A42 -0.01777 0.06222 0.000001000.00000 63 D1 0.10954 -0.19919 0.000001000.00000 64 D2 -0.02884 0.05010 0.000001000.00000 65 D3 -0.08984 0.20812 0.000001000.00000 66 D4 0.04671 -0.05196 0.000001000.00000 67 D5 0.03480 -0.10013 0.000001000.00000 68 D6 0.18057 -0.14159 0.000001000.00000 69 D7 0.11061 -0.10811 0.000001000.00000 70 D8 -0.10778 0.15549 0.000001000.00000 71 D9 0.03799 0.11403 0.000001000.00000 72 D10 -0.03196 0.14752 0.000001000.00000 73 D11 -0.03749 -0.00196 0.000001000.00000 74 D12 0.10828 -0.04342 0.000001000.00000 75 D13 0.03833 -0.00993 0.000001000.00000 76 D14 -0.00743 -0.00509 0.000001000.00000 77 D15 -0.00336 -0.03084 0.000001000.00000 78 D16 0.00883 -0.01990 0.000001000.00000 79 D17 0.00451 -0.00471 0.000001000.00000 80 D18 0.00858 -0.03046 0.000001000.00000 81 D19 0.02077 -0.01952 0.000001000.00000 82 D20 0.00132 0.02595 0.000001000.00000 83 D21 0.00539 0.00020 0.000001000.00000 84 D22 0.01759 0.01114 0.000001000.00000 85 D23 0.03747 -0.09539 0.000001000.00000 86 D24 -0.05251 0.08029 0.000001000.00000 87 D25 -0.08709 0.07296 0.000001000.00000 88 D26 -0.05143 0.04242 0.000001000.00000 89 D27 0.07244 -0.01406 0.000001000.00000 90 D28 -0.07073 0.03932 0.000001000.00000 91 D29 0.03063 -0.00087 0.000001000.00000 92 D30 -0.06378 -0.01048 0.000001000.00000 93 D31 0.07800 -0.06967 0.000001000.00000 94 D32 -0.02470 -0.03664 0.000001000.00000 95 D33 -0.08496 0.00145 0.000001000.00000 96 D34 -0.06383 0.01520 0.000001000.00000 97 D35 -0.07107 0.03479 0.000001000.00000 98 D36 -0.07725 0.03707 0.000001000.00000 99 D37 -0.05612 0.05082 0.000001000.00000 100 D38 -0.06336 0.07042 0.000001000.00000 101 D39 -0.08462 -0.00518 0.000001000.00000 102 D40 -0.06349 0.00858 0.000001000.00000 103 D41 -0.07073 0.02817 0.000001000.00000 104 D42 -0.08299 0.08239 0.000001000.00000 105 D43 0.00506 -0.02536 0.000001000.00000 106 D44 0.05275 -0.03533 0.000001000.00000 107 D45 -0.00554 -0.04258 0.000001000.00000 108 D46 0.03058 0.10365 0.000001000.00000 109 D47 0.15923 -0.13545 0.000001000.00000 110 D48 -0.03049 -0.02290 0.000001000.00000 111 D49 -0.06509 0.02140 0.000001000.00000 112 D50 -0.12174 0.19477 0.000001000.00000 113 D51 -0.15995 0.14651 0.000001000.00000 114 D52 -0.19455 0.19082 0.000001000.00000 115 D53 0.01220 -0.04942 0.000001000.00000 116 D54 -0.02601 -0.09767 0.000001000.00000 117 D55 -0.06061 -0.05337 0.000001000.00000 118 D56 0.02522 0.00425 0.000001000.00000 119 D57 -0.07765 -0.00572 0.000001000.00000 120 D58 -0.10914 0.02396 0.000001000.00000 121 D59 0.14200 -0.05315 0.000001000.00000 122 D60 0.03912 -0.06312 0.000001000.00000 123 D61 0.00763 -0.03343 0.000001000.00000 124 D62 0.10570 -0.00654 0.000001000.00000 125 D63 0.00283 -0.01651 0.000001000.00000 126 D64 -0.02866 0.01317 0.000001000.00000 127 D65 -0.00140 -0.02975 0.000001000.00000 128 D66 0.12073 -0.12535 0.000001000.00000 129 D67 -0.02241 -0.05292 0.000001000.00000 130 D68 0.09089 -0.02429 0.000001000.00000 131 D69 0.21301 -0.11989 0.000001000.00000 132 D70 0.06987 -0.04746 0.000001000.00000 133 D71 0.06276 0.00418 0.000001000.00000 134 D72 0.18488 -0.09142 0.000001000.00000 135 D73 0.04174 -0.01899 0.000001000.00000 136 D74 0.03247 0.00198 0.000001000.00000 137 D75 -0.13006 0.05282 0.000001000.00000 138 D76 0.00821 -0.02299 0.000001000.00000 RFO step: Lambda0=2.226646547D-06 Lambda=-2.94736755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935532 RMS(Int)= 0.00008830 Iteration 2 RMS(Cart)= 0.00007850 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 0.00003 0.00000 0.00005 0.00006 2.07924 R2 2.07833 -0.00004 0.00000 -0.00034 -0.00030 2.07803 R3 2.61181 0.00112 0.00000 0.00154 0.00155 2.61336 R4 3.99987 -0.00017 0.00000 0.00277 0.00267 4.00254 R5 4.39151 -0.00009 0.00000 -0.01453 -0.01447 4.37703 R6 5.20949 0.00003 0.00000 0.01606 0.01607 5.22556 R7 2.07945 -0.00011 0.00000 -0.00034 -0.00033 2.07913 R8 2.07893 -0.00034 0.00000 -0.00077 -0.00072 2.07821 R9 4.00666 -0.00013 0.00000 -0.00136 -0.00145 4.00521 R10 4.36294 0.00005 0.00000 0.01102 0.01107 4.37400 R11 5.24495 -0.00015 0.00000 -0.01948 -0.01948 5.22547 R12 2.08023 0.00003 0.00000 0.00002 0.00002 2.08024 R13 2.07660 -0.00003 0.00000 0.00005 0.00005 2.07665 R14 2.61180 0.00004 0.00000 -0.00032 -0.00032 2.61148 R15 2.08209 0.00000 0.00000 0.00008 0.00008 2.08217 R16 2.64138 -0.00036 0.00000 -0.00063 -0.00063 2.64075 R17 2.08195 0.00000 0.00000 0.00023 0.00023 2.08218 R18 2.61264 -0.00052 0.00000 -0.00129 -0.00127 2.61137 R19 2.08057 -0.00023 0.00000 -0.00040 -0.00040 2.08017 R20 2.07654 0.00002 0.00000 0.00004 0.00004 2.07659 A1 2.01173 -0.00003 0.00000 -0.00003 -0.00004 2.01169 A2 2.09545 0.00006 0.00000 -0.00151 -0.00149 2.09396 A3 1.57090 0.00003 0.00000 0.00331 0.00332 1.57423 A4 2.09216 -0.00001 0.00000 0.00220 0.00222 2.09438 A5 1.59283 0.00005 0.00000 -0.00598 -0.00593 1.58690 A6 1.91823 -0.00014 0.00000 0.00099 0.00088 1.91911 A7 1.37530 -0.00001 0.00000 0.00506 0.00499 1.38028 A8 1.32421 -0.00007 0.00000 -0.00404 -0.00411 1.32010 A9 2.09240 0.00010 0.00000 0.00157 0.00160 2.09400 A10 2.09675 -0.00004 0.00000 -0.00189 -0.00187 2.09487 A11 1.91953 -0.00014 0.00000 -0.00057 -0.00068 1.91885 A12 2.01166 -0.00004 0.00000 0.00059 0.00057 2.01223 A13 1.57756 0.00006 0.00000 -0.00394 -0.00393 1.57363 A14 1.58125 0.00004 0.00000 0.00398 0.00402 1.58527 A15 1.38523 -0.00009 0.00000 -0.00359 -0.00366 1.38157 A16 1.31557 -0.00004 0.00000 0.00535 0.00529 1.32086 A17 1.55485 0.00003 0.00000 -0.00283 -0.00284 1.55201 A18 1.77538 -0.00005 0.00000 -0.00118 -0.00120 1.77418 A19 1.73193 0.00000 0.00000 0.00210 0.00208 1.73401 A20 2.00289 -0.00003 0.00000 -0.00027 -0.00028 2.00261 A21 2.11385 0.00000 0.00000 0.00188 0.00190 2.11575 A22 2.09511 0.00003 0.00000 -0.00086 -0.00086 2.09425 A23 1.38980 -0.00001 0.00000 0.01080 0.01076 1.40056 A24 1.06117 -0.00004 0.00000 -0.00862 -0.00863 1.05254 A25 1.74176 -0.00005 0.00000 0.00085 0.00090 1.74266 A26 1.76030 0.00014 0.00000 0.00812 0.00802 1.76832 A27 2.08886 -0.00006 0.00000 -0.00072 -0.00072 2.08814 A28 2.11431 0.00005 0.00000 0.00083 0.00080 2.11511 A29 2.06631 0.00001 0.00000 0.00001 0.00002 2.06633 A30 1.77566 0.00010 0.00000 -0.00710 -0.00720 1.76845 A31 1.74590 -0.00004 0.00000 -0.00283 -0.00279 1.74311 A32 1.04370 -0.00003 0.00000 0.00866 0.00867 1.05237 A33 2.06633 -0.00007 0.00000 -0.00017 -0.00016 2.06617 A34 2.11451 0.00021 0.00000 0.00073 0.00071 2.11522 A35 2.08910 -0.00014 0.00000 -0.00086 -0.00085 2.08825 A36 1.73618 0.00009 0.00000 -0.00250 -0.00252 1.73365 A37 1.54857 0.00003 0.00000 0.00211 0.00210 1.55067 A38 1.77438 -0.00008 0.00000 -0.00047 -0.00047 1.77391 A39 2.11762 -0.00010 0.00000 -0.00120 -0.00120 2.11642 A40 2.09316 0.00006 0.00000 0.00113 0.00114 2.09431 A41 2.00225 0.00001 0.00000 0.00042 0.00043 2.00267 A42 1.41183 -0.00001 0.00000 -0.00925 -0.00929 1.40254 D1 1.99579 0.00006 0.00000 -0.01106 -0.01110 1.98469 D2 -1.57462 0.00013 0.00000 -0.00889 -0.00887 -1.58349 D3 -2.07955 -0.00008 0.00000 -0.00373 -0.00366 -2.08321 D4 1.49000 -0.00017 0.00000 -0.00492 -0.00492 1.48508 D5 0.01739 -0.00001 0.00000 -0.01559 -0.01559 0.00180 D6 -2.67938 -0.00003 0.00000 -0.01645 -0.01651 -2.69589 D7 1.80718 0.00003 0.00000 -0.02013 -0.02019 1.78700 D8 2.71045 0.00006 0.00000 -0.01392 -0.01386 2.69659 D9 0.01369 0.00004 0.00000 -0.01479 -0.01478 -0.00110 D10 -1.78294 0.00009 0.00000 -0.01847 -0.01845 -1.80139 D11 -1.76469 0.00002 0.00000 -0.01966 -0.01962 -1.78431 D12 1.82173 0.00000 0.00000 -0.02053 -0.02054 1.80119 D13 0.02510 0.00006 0.00000 -0.02421 -0.02421 0.00089 D14 -0.94012 0.00006 0.00000 0.02253 0.02252 -0.91760 D15 1.06902 0.00004 0.00000 0.02153 0.02152 1.09054 D16 -3.05895 0.00005 0.00000 0.02096 0.02094 -3.03801 D17 -2.95196 0.00009 0.00000 0.02255 0.02256 -2.92941 D18 -0.94283 0.00006 0.00000 0.02154 0.02155 -0.92127 D19 1.21239 0.00008 0.00000 0.02097 0.02097 1.23336 D20 1.19257 0.00011 0.00000 0.02253 0.02253 1.21510 D21 -3.08148 0.00009 0.00000 0.02153 0.02153 -3.05995 D22 -0.92626 0.00010 0.00000 0.02096 0.02095 -0.90532 D23 -0.86677 0.00008 0.00000 0.01822 0.01827 -0.84850 D24 0.99392 0.00003 0.00000 0.01705 0.01704 1.01096 D25 3.06445 0.00000 0.00000 0.01669 0.01667 3.08112 D26 -1.09590 0.00004 0.00000 0.01959 0.01960 -1.07630 D27 1.59204 -0.00008 0.00000 -0.00864 -0.00867 1.58337 D28 -1.97365 -0.00006 0.00000 -0.00844 -0.00841 -1.98206 D29 -0.38811 0.00002 0.00000 -0.00589 -0.00581 -0.39391 D30 -1.47998 0.00006 0.00000 -0.00373 -0.00372 -1.48370 D31 2.08684 0.00000 0.00000 -0.00484 -0.00489 2.08195 D32 0.50364 -0.00009 0.00000 -0.00237 -0.00246 0.50118 D33 0.88422 -0.00012 0.00000 0.01955 0.01955 0.90377 D34 -1.23764 -0.00003 0.00000 0.02058 0.02058 -1.21706 D35 3.03852 -0.00005 0.00000 0.01972 0.01972 3.05824 D36 3.01675 -0.00002 0.00000 0.01942 0.01944 3.03619 D37 0.89490 0.00007 0.00000 0.02045 0.02047 0.91537 D38 -1.11213 0.00005 0.00000 0.01959 0.01961 -1.09252 D39 -1.25466 -0.00006 0.00000 0.02001 0.02000 -1.23467 D40 2.90667 0.00003 0.00000 0.02103 0.02102 2.92769 D41 0.89964 0.00001 0.00000 0.02017 0.02017 0.91981 D42 0.83019 0.00003 0.00000 0.01725 0.01721 0.84741 D43 1.05529 0.00015 0.00000 0.01930 0.01928 1.07457 D44 -3.09855 0.00009 0.00000 0.01571 0.01573 -3.08282 D45 -1.02807 -0.00004 0.00000 0.01531 0.01531 -1.01276 D46 -1.38967 0.00004 0.00000 -0.00371 -0.00378 -1.39344 D47 2.14879 0.00001 0.00000 -0.00546 -0.00558 2.14321 D48 -1.91859 0.00005 0.00000 -0.00069 -0.00068 -1.91927 D49 1.04299 0.00012 0.00000 0.00004 0.00000 1.04299 D50 -2.09227 -0.00005 0.00000 -0.00286 -0.00277 -2.09504 D51 2.71447 0.00002 0.00000 0.00098 0.00101 2.71548 D52 -0.60713 0.00008 0.00000 0.00170 0.00169 -0.60544 D53 1.46682 -0.00006 0.00000 -0.00488 -0.00484 1.46198 D54 -0.00962 0.00001 0.00000 -0.00104 -0.00106 -0.01068 D55 2.95196 0.00007 0.00000 -0.00032 -0.00038 2.95158 D56 0.01920 -0.00003 0.00000 -0.01861 -0.01861 0.00059 D57 -1.87159 -0.00002 0.00000 -0.01060 -0.01062 -1.88221 D58 1.09533 -0.00002 0.00000 -0.01261 -0.01268 1.08265 D59 -1.06853 -0.00006 0.00000 -0.01314 -0.01308 -1.08161 D60 -2.95933 -0.00005 0.00000 -0.00512 -0.00508 -2.96441 D61 0.00759 -0.00005 0.00000 -0.00714 -0.00714 0.00045 D62 1.89531 0.00000 0.00000 -0.01250 -0.01248 1.88283 D63 0.00452 0.00001 0.00000 -0.00448 -0.00449 0.00003 D64 2.97143 0.00001 0.00000 -0.00650 -0.00654 2.96489 D65 0.45100 -0.00005 0.00000 -0.00401 -0.00406 0.44694 D66 2.09709 0.00002 0.00000 -0.00331 -0.00339 2.09370 D67 -1.45886 -0.00003 0.00000 -0.00220 -0.00223 -1.46109 D68 -1.04293 -0.00003 0.00000 0.00024 0.00028 -1.04266 D69 0.60316 0.00004 0.00000 0.00094 0.00095 0.60411 D70 -2.95279 -0.00001 0.00000 0.00205 0.00211 -2.95069 D71 1.92173 -0.00003 0.00000 -0.00172 -0.00173 1.92000 D72 -2.71536 0.00004 0.00000 -0.00102 -0.00106 -2.71642 D73 0.01187 -0.00001 0.00000 0.00008 0.00010 0.01197 D74 -0.38609 0.00000 0.00000 -0.00619 -0.00612 -0.39222 D75 -2.13711 -0.00011 0.00000 -0.00445 -0.00434 -2.14145 D76 1.39873 -0.00007 0.00000 -0.00568 -0.00563 1.39310 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.042870 0.001800 NO RMS Displacement 0.009353 0.001200 NO Predicted change in Energy=-1.388511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690556 -0.999249 0.628258 2 1 0 -0.893259 -1.729489 0.424061 3 1 0 -2.570491 -1.399489 1.152417 4 6 0 -1.388758 0.347699 0.712805 5 1 0 -0.351874 0.688504 0.574159 6 1 0 -2.029045 1.019129 1.303269 7 6 0 -2.572409 -1.426018 -1.249599 8 1 0 -1.598435 -1.237165 -1.726578 9 1 0 -2.831179 -2.488084 -1.137068 10 6 0 -3.569060 -0.468716 -1.252393 11 1 0 -4.621839 -0.777807 -1.151553 12 6 0 -3.265114 0.892578 -1.167047 13 1 0 -4.090091 1.604116 -1.002178 14 6 0 -1.957246 1.329642 -1.077374 15 1 0 -1.142302 0.804027 -1.598249 16 1 0 -1.744440 2.379335 -0.831612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100286 0.000000 3 H 1.099646 1.858093 0.000000 4 C 1.382931 2.154902 2.154627 0.000000 5 H 2.154879 2.482401 3.101025 1.100227 0.000000 6 H 2.155008 3.101276 2.483069 1.099742 1.858445 7 C 2.118051 2.390141 2.402163 2.897953 3.567641 8 H 2.368617 2.316226 3.043001 2.916565 3.248923 9 H 2.575661 2.601562 2.548478 3.680255 4.377895 10 C 2.710552 3.399994 2.765247 3.046680 3.876305 11 H 3.436449 4.158192 3.146870 3.898129 4.833295 12 C 3.046533 3.877184 3.334065 2.711356 3.400060 13 H 3.897896 4.833923 3.996636 3.437579 4.159020 14 C 2.898971 3.569965 3.577176 2.119464 2.390781 15 H 2.917142 3.251224 3.802811 2.368533 2.314623 16 H 3.680890 4.379915 4.347211 2.576679 2.602757 6 7 8 9 10 6 H 0.000000 7 C 3.576467 0.000000 8 H 3.802139 1.100818 0.000000 9 H 4.347322 1.098913 1.852561 0.000000 10 C 3.334178 1.381937 2.167656 2.153048 0.000000 11 H 3.997213 2.151733 3.111694 2.476231 1.101839 12 C 2.765202 2.421269 2.761649 3.408530 1.397423 13 H 3.147253 3.397983 3.847854 4.283591 2.151909 14 C 2.401881 2.828736 2.671836 3.916932 2.421295 15 H 3.041609 2.672052 2.095469 3.728671 2.762000 16 H 2.547327 3.916754 3.728453 4.996607 3.408474 11 12 13 14 15 11 H 0.000000 12 C 2.152006 0.000000 13 H 2.445123 1.101841 0.000000 14 C 3.398073 1.381878 2.151748 0.000000 15 H 3.848235 2.167973 3.112057 1.100779 0.000000 16 H 4.283612 2.153001 2.476315 1.098882 1.852539 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 -1.457312 -0.687678 -0.252273 2 1 0 -2.004301 -1.236316 0.529026 3 1 0 -1.304254 -1.237612 -1.192149 4 6 0 -1.454052 0.695250 -0.251924 5 1 0 -1.997002 1.246074 0.530570 6 1 0 -1.297402 1.245447 -1.191166 7 6 0 0.379084 -1.415120 0.512330 8 1 0 0.086451 -1.047351 1.507776 9 1 0 0.264847 -2.498841 0.370529 10 6 0 1.252987 -0.702254 -0.286334 11 1 0 1.839682 -1.228076 -1.056625 12 6 0 1.257081 0.695163 -0.286652 13 1 0 1.846874 1.217037 -1.057266 14 6 0 0.387830 1.413603 0.511993 15 1 0 0.092080 1.048110 1.507313 16 1 0 0.279313 2.497744 0.369154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763053 3.8593493 2.4543746 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 142.2021760136 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000066 -0.000071 0.003819 Ang= -0.44 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) = 0.111654686559 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000033954 -0.000191669 -0.000043798 2 1 -0.000008668 0.000013405 0.000001318 3 1 -0.000021709 0.000000246 -0.000007982 4 6 -0.000044821 0.000260918 -0.000136257 5 1 -0.000002113 0.000010380 0.000050701 6 1 0.000061565 -0.000074195 -0.000009857 7 6 0.000121252 -0.000009711 0.000051409 8 1 -0.000005425 -0.000010890 0.000013279 9 1 0.000007741 0.000010054 0.000011161 10 6 -0.000062891 0.000127893 0.000019981 11 1 -0.000004261 -0.000002007 -0.000003667 12 6 -0.000085356 -0.000097922 -0.000042944 13 1 0.000006244 0.000017868 -0.000000177 14 6 0.000107509 -0.000070017 0.000149437 15 1 -0.000037438 0.000009058 -0.000033806 16 1 0.000002324 0.000006590 -0.000018798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260918 RMS 0.000070861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129038 RMS 0.000020807 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 29 30 31 32 33 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 --- -0.02743 0.00114 0.00649 0.00878 0.01154 Eigenvalues --- 0.01288 0.01504 0.01696 0.01734 0.01929 Eigenvalues --- 0.02137 0.02251 0.02536 0.02738 0.02932 Eigenvalues --- 0.03436 0.03724 0.03944 0.04208 0.04335 Eigenvalues --- 0.04695 0.05371 0.05711 0.05766 0.07810 Eigenvalues --- 0.08320 0.10254 0.10731 0.28073 0.31374 Eigenvalues --- 0.31560 0.33560 0.35334 0.36264 0.36667 Eigenvalues --- 0.37269 0.37924 0.38007 0.46623 0.52845 Eigenvalues --- 0.59469 0.687231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 D1 1 0.48538 0.34535 0.25299 0.20270 -0.19239 D50 D52 D8 D10 D66 1 0.18735 0.17336 0.17242 0.14189 -0.13750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00026 -0.01424 -0.00011 -0.02743 2 R2 -0.00494 -0.01568 -0.00001 0.00114 3 R3 0.03209 -0.10543 -0.00002 0.00649 4 R4 -0.05984 0.48538 0.00000 0.00878 5 R5 0.18788 0.00912 -0.00002 0.01154 6 R6 0.38167 0.09086 -0.00002 0.01288 7 R7 0.00159 0.00064 -0.00001 0.01504 8 R8 -0.01785 -0.02853 0.00002 0.01696 9 R9 -0.00926 0.34535 0.00001 0.01734 10 R10 0.17006 0.09570 0.00002 0.01929 11 R11 0.42833 0.25299 -0.00004 0.02137 12 R12 0.00071 -0.01599 0.00000 0.02251 13 R13 -0.00022 -0.00927 -0.00003 0.02536 14 R14 0.04103 -0.08921 0.00001 0.02738 15 R15 -0.00345 0.00321 -0.00003 0.02932 16 R16 -0.02470 0.06227 0.00001 0.03436 17 R17 -0.00345 -0.00204 0.00001 0.03724 18 R18 0.02398 -0.05846 -0.00001 0.03944 19 R19 0.00213 -0.00115 -0.00001 0.04208 20 R20 -0.00010 -0.00266 0.00001 0.04335 21 A1 -0.01457 0.00168 0.00000 0.04695 22 A2 -0.01774 0.06411 0.00002 0.05371 23 A3 0.07681 -0.09263 -0.00003 0.05711 24 A4 -0.02267 0.03094 0.00001 0.05766 25 A5 0.07555 -0.12161 0.00002 0.07810 26 A6 -0.02094 -0.01769 -0.00004 0.08320 27 A7 -0.06304 0.08852 0.00002 0.10254 28 A8 -0.06086 0.11139 0.00003 0.10731 29 A9 -0.01986 0.03737 -0.00001 0.28073 30 A10 -0.02759 0.02593 0.00001 0.31374 31 A11 0.00495 -0.01069 0.00004 0.31560 32 A12 -0.00899 -0.03869 -0.00001 0.33560 33 A13 0.06522 -0.03337 0.00001 0.35334 34 A14 0.06489 -0.02278 -0.00006 0.36264 35 A15 -0.03316 0.02126 0.00003 0.36667 36 A16 -0.07300 0.02397 0.00001 0.37269 37 A17 0.05051 -0.12999 -0.00001 0.37924 38 A18 -0.06169 -0.05319 -0.00007 0.38007 39 A19 0.12456 -0.02620 0.00014 0.46623 40 A20 -0.00256 0.00598 0.00007 0.52845 41 A21 -0.03461 0.04012 0.00005 0.59469 42 A22 -0.01056 0.03568 0.00002 0.68723 43 A23 -0.03994 0.12595 0.000001000.00000 44 A24 -0.09494 0.04714 0.000001000.00000 45 A25 0.07113 0.01954 0.000001000.00000 46 A26 -0.01536 -0.02025 0.000001000.00000 47 A27 -0.00501 0.00335 0.000001000.00000 48 A28 -0.01725 0.02895 0.000001000.00000 49 A29 0.01666 -0.02590 0.000001000.00000 50 A30 -0.02448 -0.01002 0.000001000.00000 51 A31 0.09046 0.03235 0.000001000.00000 52 A32 -0.10292 0.01263 0.000001000.00000 53 A33 0.02179 -0.01001 0.000001000.00000 54 A34 -0.00985 0.00925 0.000001000.00000 55 A35 -0.01671 0.00635 0.000001000.00000 56 A36 0.11614 0.00804 0.000001000.00000 57 A37 0.04989 -0.09539 0.000001000.00000 58 A38 -0.04323 0.01196 0.000001000.00000 59 A39 -0.03862 0.00401 0.000001000.00000 60 A40 -0.01227 0.02511 0.000001000.00000 61 A41 -0.00008 -0.00136 0.000001000.00000 62 A42 -0.01987 0.08082 0.000001000.00000 63 D1 0.10802 -0.19239 0.000001000.00000 64 D2 -0.03072 0.04883 0.000001000.00000 65 D3 -0.09125 0.20270 0.000001000.00000 66 D4 0.04623 -0.04728 0.000001000.00000 67 D5 0.03066 -0.07369 0.000001000.00000 68 D6 0.17729 -0.12704 0.000001000.00000 69 D7 0.10607 -0.10422 0.000001000.00000 70 D8 -0.11263 0.17242 0.000001000.00000 71 D9 0.03400 0.11907 0.000001000.00000 72 D10 -0.03722 0.14189 0.000001000.00000 73 D11 -0.04305 0.02270 0.000001000.00000 74 D12 0.10359 -0.03066 0.000001000.00000 75 D13 0.03237 -0.00783 0.000001000.00000 76 D14 -0.00212 0.00634 0.000001000.00000 77 D15 0.00165 -0.02001 0.000001000.00000 78 D16 0.01406 -0.00877 0.000001000.00000 79 D17 0.01009 0.00784 0.000001000.00000 80 D18 0.01386 -0.01851 0.000001000.00000 81 D19 0.02628 -0.00727 0.000001000.00000 82 D20 0.00681 0.03209 0.000001000.00000 83 D21 0.01058 0.00574 0.000001000.00000 84 D22 0.02299 0.01698 0.000001000.00000 85 D23 0.04147 -0.08340 0.000001000.00000 86 D24 -0.04910 0.08329 0.000001000.00000 87 D25 -0.08361 0.07098 0.000001000.00000 88 D26 -0.04640 0.04328 0.000001000.00000 89 D27 0.07076 -0.02306 0.000001000.00000 90 D28 -0.07363 0.04257 0.000001000.00000 91 D29 0.02887 0.00118 0.000001000.00000 92 D30 -0.06477 -0.01907 0.000001000.00000 93 D31 0.07768 -0.08770 0.000001000.00000 94 D32 -0.02496 -0.03928 0.000001000.00000 95 D33 -0.07957 -0.00308 0.000001000.00000 96 D34 -0.05828 0.00943 0.000001000.00000 97 D35 -0.06587 0.03073 0.000001000.00000 98 D36 -0.07197 0.02077 0.000001000.00000 99 D37 -0.05068 0.03328 0.000001000.00000 100 D38 -0.05827 0.05458 0.000001000.00000 101 D39 -0.07918 -0.01873 0.000001000.00000 102 D40 -0.05789 -0.00622 0.000001000.00000 103 D41 -0.06548 0.01507 0.000001000.00000 104 D42 -0.07883 0.07962 0.000001000.00000 105 D43 0.01040 -0.03319 0.000001000.00000 106 D44 0.05677 -0.03609 0.000001000.00000 107 D45 -0.00114 -0.04812 0.000001000.00000 108 D46 0.03027 0.10448 0.000001000.00000 109 D47 0.15947 -0.12128 0.000001000.00000 110 D48 -0.03045 -0.02802 0.000001000.00000 111 D49 -0.06532 0.01111 0.000001000.00000 112 D50 -0.12366 0.18735 0.000001000.00000 113 D51 -0.16046 0.13423 0.000001000.00000 114 D52 -0.19533 0.17336 0.000001000.00000 115 D53 0.01085 -0.04361 0.000001000.00000 116 D54 -0.02596 -0.09672 0.000001000.00000 117 D55 -0.06083 -0.05759 0.000001000.00000 118 D56 0.02128 0.00848 0.000001000.00000 119 D57 -0.08017 -0.02016 0.000001000.00000 120 D58 -0.11269 0.01661 0.000001000.00000 121 D59 0.13988 -0.03232 0.000001000.00000 122 D60 0.03843 -0.06096 0.000001000.00000 123 D61 0.00592 -0.02419 0.000001000.00000 124 D62 0.10331 0.00916 0.000001000.00000 125 D63 0.00186 -0.01947 0.000001000.00000 126 D64 -0.03065 0.01730 0.000001000.00000 127 D65 -0.00245 -0.02994 0.000001000.00000 128 D66 0.12088 -0.13750 0.000001000.00000 129 D67 -0.02307 -0.05930 0.000001000.00000 130 D68 0.09114 -0.01919 0.000001000.00000 131 D69 0.21447 -0.12674 0.000001000.00000 132 D70 0.07052 -0.04855 0.000001000.00000 133 D71 0.06206 0.01642 0.000001000.00000 134 D72 0.18539 -0.09114 0.000001000.00000 135 D73 0.04145 -0.01294 0.000001000.00000 136 D74 0.03056 0.00398 0.000001000.00000 137 D75 -0.13286 0.05269 0.000001000.00000 138 D76 0.00615 -0.02751 0.000001000.00000 RFO step: Lambda0=4.149470811D-07 Lambda=-4.86692057D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049662 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07924 -0.00001 0.00000 -0.00013 -0.00013 2.07911 R2 2.07803 0.00001 0.00000 -0.00002 -0.00002 2.07801 R3 2.61336 0.00013 0.00000 -0.00009 -0.00009 2.61327 R4 4.00254 -0.00006 0.00000 0.00226 0.00226 4.00480 R5 4.37703 -0.00002 0.00000 -0.00096 -0.00096 4.37608 R6 5.22556 0.00000 0.00000 -0.00001 -0.00001 5.22555 R7 2.07913 -0.00001 0.00000 0.00000 0.00000 2.07913 R8 2.07821 -0.00007 0.00000 -0.00021 -0.00021 2.07800 R9 4.00521 -0.00007 0.00000 -0.00050 -0.00050 4.00471 R10 4.37400 0.00000 0.00000 0.00157 0.00157 4.37557 R11 5.22547 -0.00001 0.00000 -0.00007 -0.00007 5.22540 R12 2.08024 -0.00001 0.00000 -0.00011 -0.00011 2.08013 R13 2.07665 -0.00001 0.00000 -0.00005 -0.00005 2.07659 R14 2.61148 0.00008 0.00000 -0.00015 -0.00016 2.61133 R15 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R16 2.64075 -0.00007 0.00000 0.00011 0.00011 2.64086 R17 2.08218 0.00001 0.00000 -0.00001 -0.00001 2.08217 R18 2.61137 0.00005 0.00000 -0.00006 -0.00006 2.61131 R19 2.08017 -0.00002 0.00000 0.00000 0.00000 2.08018 R20 2.07659 0.00000 0.00000 0.00000 0.00000 2.07658 A1 2.01169 0.00000 0.00000 0.00030 0.00030 2.01199 A2 2.09396 0.00000 0.00000 0.00018 0.00018 2.09414 A3 1.57423 0.00001 0.00000 -0.00036 -0.00036 1.57387 A4 2.09438 0.00000 0.00000 0.00020 0.00020 2.09458 A5 1.58690 0.00000 0.00000 -0.00100 -0.00100 1.58590 A6 1.91911 -0.00001 0.00000 -0.00020 -0.00020 1.91891 A7 1.38028 -0.00001 0.00000 0.00068 0.00068 1.38096 A8 1.32010 0.00000 0.00000 0.00066 0.00066 1.32076 A9 2.09400 0.00000 0.00000 0.00020 0.00020 2.09420 A10 2.09487 0.00000 0.00000 -0.00024 -0.00024 2.09463 A11 1.91885 -0.00001 0.00000 -0.00001 -0.00001 1.91885 A12 2.01223 -0.00001 0.00000 -0.00032 -0.00032 2.01191 A13 1.57363 0.00001 0.00000 0.00014 0.00014 1.57377 A14 1.58527 0.00002 0.00000 0.00069 0.00069 1.58596 A15 1.38157 -0.00002 0.00000 -0.00070 -0.00070 1.38087 A16 1.32086 0.00000 0.00000 -0.00008 -0.00008 1.32078 A17 1.55201 0.00001 0.00000 -0.00080 -0.00080 1.55121 A18 1.77418 -0.00001 0.00000 -0.00029 -0.00029 1.77390 A19 1.73401 0.00000 0.00000 -0.00025 -0.00025 1.73375 A20 2.00261 0.00000 0.00000 0.00000 0.00000 2.00261 A21 2.11575 0.00000 0.00000 0.00043 0.00043 2.11618 A22 2.09425 0.00000 0.00000 0.00010 0.00010 2.09436 A23 1.40056 -0.00001 0.00000 0.00109 0.00109 1.40165 A24 1.05254 -0.00002 0.00000 0.00007 0.00007 1.05261 A25 1.74266 0.00000 0.00000 0.00006 0.00006 1.74272 A26 1.76832 0.00002 0.00000 0.00002 0.00002 1.76834 A27 2.08814 0.00000 0.00000 0.00007 0.00007 2.08822 A28 2.11511 -0.00001 0.00000 -0.00002 -0.00002 2.11508 A29 2.06633 0.00000 0.00000 -0.00003 -0.00003 2.06630 A30 1.76845 0.00001 0.00000 -0.00010 -0.00010 1.76835 A31 1.74311 0.00000 0.00000 -0.00036 -0.00036 1.74275 A32 1.05237 -0.00002 0.00000 0.00030 0.00030 1.05267 A33 2.06617 0.00001 0.00000 0.00012 0.00012 2.06629 A34 2.11522 0.00001 0.00000 -0.00010 -0.00010 2.11512 A35 2.08825 -0.00001 0.00000 -0.00004 -0.00004 2.08821 A36 1.73365 0.00001 0.00000 0.00010 0.00010 1.73375 A37 1.55067 0.00002 0.00000 0.00024 0.00024 1.55091 A38 1.77391 0.00000 0.00000 0.00019 0.00019 1.77410 A39 2.11642 -0.00001 0.00000 -0.00039 -0.00039 2.11603 A40 2.09431 0.00000 0.00000 0.00019 0.00019 2.09450 A41 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A42 1.40254 -0.00002 0.00000 -0.00080 -0.00080 1.40174 D1 1.98469 0.00001 0.00000 -0.00158 -0.00158 1.98311 D2 -1.58349 0.00001 0.00000 0.00011 0.00011 -1.58338 D3 -2.08321 -0.00003 0.00000 0.00088 0.00088 -2.08233 D4 1.48508 -0.00003 0.00000 -0.00081 -0.00081 1.48427 D5 0.00180 -0.00001 0.00000 -0.00179 -0.00179 0.00001 D6 -2.69589 0.00001 0.00000 -0.00078 -0.00078 -2.69667 D7 1.78700 0.00000 0.00000 -0.00152 -0.00152 1.78548 D8 2.69659 0.00000 0.00000 0.00001 0.00001 2.69660 D9 -0.00110 0.00002 0.00000 0.00102 0.00102 -0.00008 D10 -1.80139 0.00001 0.00000 0.00028 0.00028 -1.80111 D11 -1.78431 -0.00001 0.00000 -0.00129 -0.00129 -1.78560 D12 1.80119 0.00002 0.00000 -0.00028 -0.00028 1.80091 D13 0.00089 0.00000 0.00000 -0.00102 -0.00102 -0.00013 D14 -0.91760 0.00000 0.00000 0.00100 0.00100 -0.91660 D15 1.09054 0.00000 0.00000 0.00080 0.00080 1.09133 D16 -3.03801 0.00000 0.00000 0.00072 0.00072 -3.03729 D17 -2.92941 0.00000 0.00000 0.00071 0.00071 -2.92870 D18 -0.92127 0.00000 0.00000 0.00051 0.00051 -0.92076 D19 1.23336 -0.00001 0.00000 0.00044 0.00044 1.23380 D20 1.21510 0.00000 0.00000 0.00099 0.00099 1.21608 D21 -3.05995 0.00000 0.00000 0.00079 0.00079 -3.05917 D22 -0.90532 -0.00001 0.00000 0.00071 0.00071 -0.90460 D23 -0.84850 0.00001 0.00000 0.00035 0.00035 -0.84815 D24 1.01096 -0.00001 0.00000 0.00091 0.00091 1.01186 D25 3.08112 -0.00001 0.00000 0.00096 0.00096 3.08208 D26 -1.07630 0.00000 0.00000 0.00095 0.00095 -1.07534 D27 1.58337 0.00000 0.00000 -0.00031 -0.00031 1.58305 D28 -1.98206 -0.00002 0.00000 -0.00127 -0.00127 -1.98332 D29 -0.39391 0.00000 0.00000 -0.00044 -0.00044 -0.39436 D30 -1.48370 0.00001 0.00000 -0.00056 -0.00056 -1.48426 D31 2.08195 0.00003 0.00000 0.00028 0.00028 2.08222 D32 0.50118 0.00001 0.00000 -0.00020 -0.00020 0.50098 D33 0.90377 0.00000 0.00000 0.00105 0.00105 0.90482 D34 -1.21706 0.00001 0.00000 0.00140 0.00140 -1.21566 D35 3.05824 0.00000 0.00000 0.00136 0.00136 3.05960 D36 3.03619 0.00001 0.00000 0.00132 0.00132 3.03751 D37 0.91537 0.00001 0.00000 0.00167 0.00167 0.91704 D38 -1.09252 0.00001 0.00000 0.00163 0.00163 -1.09089 D39 -1.23467 0.00000 0.00000 0.00101 0.00101 -1.23365 D40 2.92769 0.00001 0.00000 0.00136 0.00136 2.92906 D41 0.91981 0.00000 0.00000 0.00132 0.00132 0.92113 D42 0.84741 0.00000 0.00000 0.00122 0.00122 0.84862 D43 1.07457 0.00001 0.00000 0.00094 0.00094 1.07550 D44 -3.08282 0.00002 0.00000 0.00090 0.00090 -3.08192 D45 -1.01276 0.00001 0.00000 0.00103 0.00103 -1.01173 D46 -1.39344 0.00001 0.00000 0.00036 0.00036 -1.39308 D47 2.14321 0.00001 0.00000 -0.00107 -0.00107 2.14214 D48 -1.91927 0.00001 0.00000 -0.00013 -0.00013 -1.91940 D49 1.04299 0.00001 0.00000 0.00003 0.00003 1.04302 D50 -2.09504 -0.00002 0.00000 0.00095 0.00096 -2.09409 D51 2.71548 0.00000 0.00000 0.00088 0.00088 2.71637 D52 -0.60544 0.00000 0.00000 0.00105 0.00105 -0.60440 D53 1.46198 -0.00002 0.00000 -0.00054 -0.00054 1.46144 D54 -0.01068 0.00000 0.00000 -0.00061 -0.00061 -0.01129 D55 2.95158 0.00000 0.00000 -0.00045 -0.00045 2.95113 D56 0.00059 0.00001 0.00000 -0.00068 -0.00068 -0.00009 D57 -1.88221 -0.00001 0.00000 -0.00023 -0.00023 -1.88244 D58 1.08265 -0.00001 0.00000 -0.00038 -0.00038 1.08227 D59 -1.08161 0.00002 0.00000 -0.00078 -0.00078 -1.08239 D60 -2.96441 0.00000 0.00000 -0.00033 -0.00033 -2.96474 D61 0.00045 0.00000 0.00000 -0.00048 -0.00048 -0.00002 D62 1.88283 0.00002 0.00000 -0.00061 -0.00061 1.88222 D63 0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00013 D64 2.96489 0.00000 0.00000 -0.00031 -0.00031 2.96459 D65 0.44694 -0.00001 0.00000 -0.00030 -0.00030 0.44664 D66 2.09370 0.00001 0.00000 -0.00004 -0.00004 2.09366 D67 -1.46109 -0.00001 0.00000 -0.00067 -0.00067 -1.46176 D68 -1.04266 -0.00001 0.00000 -0.00042 -0.00042 -1.04308 D69 0.60411 0.00002 0.00000 -0.00016 -0.00016 0.60394 D70 -2.95069 -0.00001 0.00000 -0.00080 -0.00080 -2.95148 D71 1.92000 -0.00001 0.00000 -0.00056 -0.00056 1.91944 D72 -2.71642 0.00001 0.00000 -0.00030 -0.00030 -2.71672 D73 0.01197 -0.00001 0.00000 -0.00093 -0.00093 0.01104 D74 -0.39222 0.00000 0.00000 -0.00044 -0.00044 -0.39265 D75 -2.14145 -0.00002 0.00000 -0.00067 -0.00066 -2.14212 D76 1.39310 0.00000 0.00000 -0.00012 -0.00012 1.39298 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.588513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689963 -0.999078 0.628517 2 1 0 -0.892527 -1.728820 0.423449 3 1 0 -2.570039 -1.399931 1.151945 4 6 0 -1.389036 0.348015 0.713061 5 1 0 -0.352303 0.689608 0.575229 6 1 0 -2.029751 1.018733 1.303662 7 6 0 -2.572824 -1.426082 -1.250163 8 1 0 -1.598597 -1.237405 -1.726558 9 1 0 -2.831559 -2.488086 -1.137227 10 6 0 -3.569271 -0.468683 -1.252399 11 1 0 -4.622090 -0.777559 -1.151280 12 6 0 -3.265035 0.892606 -1.167024 13 1 0 -4.089764 1.604391 -1.002016 14 6 0 -1.957064 1.329258 -1.077333 15 1 0 -1.142537 0.803030 -1.598246 16 1 0 -1.743739 2.379015 -0.832298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.099633 1.858203 0.000000 4 C 1.382882 2.154910 2.154693 0.000000 5 H 2.154955 2.482675 3.101149 1.100226 0.000000 6 H 2.154724 3.101145 2.482914 1.099631 1.858163 7 C 2.119249 2.390822 2.402252 2.898797 3.569161 8 H 2.368867 2.315719 3.042350 2.917056 3.250362 9 H 2.576478 2.602314 2.548094 3.680748 4.379150 10 C 2.711266 3.400202 2.765241 3.046876 3.876950 11 H 3.437167 4.158642 3.146920 3.898118 4.833683 12 C 3.046849 3.876890 3.334121 2.711212 3.400097 13 H 3.898170 4.833691 3.996882 3.437136 4.158502 14 C 2.898692 3.568954 3.576855 2.119199 2.390684 15 H 2.916461 3.249619 3.801887 2.368531 2.315453 16 H 3.680813 4.379015 4.347462 2.576608 2.602176 6 7 8 9 10 6 H 0.000000 7 C 3.576880 0.000000 8 H 3.802406 1.100759 0.000000 9 H 4.347254 1.098887 1.852487 0.000000 10 C 3.334063 1.381855 2.167791 2.153015 0.000000 11 H 3.996702 2.151708 3.111899 2.476308 1.101842 12 C 2.765163 2.421235 2.761710 3.408500 1.397483 13 H 3.146871 3.398006 3.847945 4.283659 2.152032 14 C 2.402259 2.828591 2.671658 3.916688 2.421250 15 H 3.042161 2.671296 2.094715 3.727838 2.761504 16 H 2.548430 3.916727 3.728172 4.996499 3.408583 11 12 13 14 15 11 H 0.000000 12 C 2.152045 0.000000 13 H 2.445269 1.101836 0.000000 14 C 3.398015 1.381845 2.151692 0.000000 15 H 3.847770 2.167712 3.111883 1.100782 0.000000 16 H 4.283761 2.153089 2.476424 1.098881 1.852525 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 -1.455792 -0.691778 -0.252027 2 1 0 -2.000430 -1.241715 0.529906 3 1 0 -1.300647 -1.241798 -1.191495 4 6 0 -1.456115 0.691104 -0.252123 5 1 0 -2.000990 1.240960 0.529714 6 1 0 -1.301160 1.241116 -1.191626 7 6 0 0.384095 -1.414220 0.512245 8 1 0 0.089806 -1.047550 1.507543 9 1 0 0.272849 -2.498173 0.370048 10 6 0 1.255245 -0.698423 -0.286664 11 1 0 1.843350 -1.222142 -1.057318 12 6 0 1.254866 0.699059 -0.286624 13 1 0 1.842786 1.223126 -1.057174 14 6 0 0.383333 1.414372 0.512285 15 1 0 0.088967 1.047165 1.507388 16 1 0 0.271672 2.498326 0.370462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763372 3.8584946 2.4541656 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 142.1999450790 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000068 -0.000043 -0.001522 Ang= -0.17 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) = 0.111654660300 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 -0.000000765 -0.000043585 -0.000001193 2 1 -0.000001491 -0.000008120 -0.000002178 3 1 -0.000005950 -0.000000191 -0.000006451 4 6 0.000022141 0.000050905 0.000005938 5 1 0.000002046 -0.000000489 0.000002957 6 1 -0.000009067 -0.000000204 -0.000003362 7 6 0.000002076 -0.000008046 0.000009337 8 1 0.000005077 0.000006350 0.000004347 9 1 -0.000000664 -0.000002483 -0.000000863 10 6 -0.000001548 0.000019294 0.000006291 11 1 0.000000061 -0.000002881 -0.000000914 12 6 -0.000026800 -0.000003305 -0.000006841 13 1 -0.000002632 0.000006323 0.000000479 14 6 0.000023720 -0.000023380 -0.000007464 15 1 -0.000000574 0.000012133 -0.000006722 16 1 -0.000005629 -0.000002323 0.000006639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050905 RMS 0.000013078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042960 RMS 0.000004915 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 29 30 31 32 33 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 --- -0.02707 0.00098 0.00570 0.00892 0.01144 Eigenvalues --- 0.01306 0.01518 0.01696 0.01733 0.01913 Eigenvalues --- 0.02134 0.02247 0.02550 0.02747 0.02954 Eigenvalues --- 0.03436 0.03720 0.03948 0.04211 0.04332 Eigenvalues --- 0.04693 0.05376 0.05712 0.05767 0.07818 Eigenvalues --- 0.08264 0.10262 0.10713 0.28070 0.31374 Eigenvalues --- 0.31552 0.33555 0.35338 0.36275 0.36664 Eigenvalues --- 0.37269 0.37925 0.38001 0.46639 0.52840 Eigenvalues --- 0.59488 0.687191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 D3 D1 1 0.47686 0.35463 0.25954 0.20168 -0.19219 D50 D8 D52 D10 D51 1 0.18772 0.18038 0.17857 0.14035 0.13761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00030 -0.01373 -0.00001 -0.02707 2 R2 -0.00498 -0.01543 0.00000 0.00098 3 R3 0.03209 -0.10241 0.00000 0.00570 4 R4 -0.05926 0.47686 0.00000 0.00892 5 R5 0.18781 -0.00713 0.00000 0.01144 6 R6 0.38203 0.09537 0.00000 0.01306 7 R7 0.00161 -0.00037 0.00000 0.01518 8 R8 -0.01787 -0.02660 0.00000 0.01696 9 R9 -0.00935 0.35463 0.00000 0.01733 10 R10 0.17061 0.07306 0.00000 0.01913 11 R11 0.42864 0.25954 0.00000 0.02134 12 R12 0.00069 -0.01543 0.00000 0.02247 13 R13 -0.00023 -0.00883 0.00000 0.02550 14 R14 0.04101 -0.08885 -0.00001 0.02747 15 R15 -0.00345 0.00347 0.00000 0.02954 16 R16 -0.02469 0.06077 0.00000 0.03436 17 R17 -0.00345 -0.00095 -0.00001 0.03720 18 R18 0.02398 -0.05760 0.00000 0.03948 19 R19 0.00214 -0.00254 0.00000 0.04211 20 R20 -0.00010 -0.00247 -0.00001 0.04332 21 A1 -0.01437 0.00024 0.00000 0.04693 22 A2 -0.01767 0.06463 0.00000 0.05376 23 A3 0.07676 -0.09193 0.00000 0.05712 24 A4 -0.02259 0.03132 0.00000 0.05767 25 A5 0.07535 -0.12200 0.00000 0.07818 26 A6 -0.02101 -0.01787 -0.00002 0.08264 27 A7 -0.06294 0.08859 0.00000 0.10262 28 A8 -0.06074 0.10953 0.00001 0.10713 29 A9 -0.01986 0.03792 0.00000 0.28070 30 A10 -0.02769 0.02452 0.00001 0.31374 31 A11 0.00496 -0.00918 0.00000 0.31552 32 A12 -0.00914 -0.03310 -0.00001 0.33555 33 A13 0.06530 -0.04196 0.00000 0.35338 34 A14 0.06511 -0.02603 0.00000 0.36275 35 A15 -0.03333 0.03330 0.00001 0.36664 36 A16 -0.07306 0.02617 0.00001 0.37269 37 A17 0.05030 -0.13368 -0.00001 0.37925 38 A18 -0.06181 -0.05397 0.00000 0.38001 39 A19 0.12459 -0.02252 0.00004 0.46639 40 A20 -0.00254 0.00634 0.00001 0.52840 41 A21 -0.03442 0.04057 0.00001 0.59488 42 A22 -0.01049 0.03479 0.00002 0.68719 43 A23 -0.03970 0.13017 0.000001000.00000 44 A24 -0.09499 0.04248 0.000001000.00000 45 A25 0.07114 0.01854 0.000001000.00000 46 A26 -0.01534 -0.01335 0.000001000.00000 47 A27 -0.00499 0.00139 0.000001000.00000 48 A28 -0.01729 0.03098 0.000001000.00000 49 A29 0.01668 -0.02570 0.000001000.00000 50 A30 -0.02452 -0.01659 0.000001000.00000 51 A31 0.09042 0.03600 0.000001000.00000 52 A32 -0.10294 0.01170 0.000001000.00000 53 A33 0.02182 -0.01088 0.000001000.00000 54 A34 -0.00989 0.01130 0.000001000.00000 55 A35 -0.01673 0.00440 0.000001000.00000 56 A36 0.11628 0.00917 0.000001000.00000 57 A37 0.05001 -0.09754 0.000001000.00000 58 A38 -0.04325 0.00599 0.000001000.00000 59 A39 -0.03876 0.01100 0.000001000.00000 60 A40 -0.01228 0.02056 0.000001000.00000 61 A41 -0.00010 -0.00075 0.000001000.00000 62 A42 -0.02008 0.08711 0.000001000.00000 63 D1 0.10777 -0.19219 0.000001000.00000 64 D2 -0.03071 0.04887 0.000001000.00000 65 D3 -0.09113 0.20168 0.000001000.00000 66 D4 0.04610 -0.04814 0.000001000.00000 67 D5 0.03021 -0.06513 0.000001000.00000 68 D6 0.17718 -0.13177 0.000001000.00000 69 D7 0.10574 -0.10516 0.000001000.00000 70 D8 -0.11276 0.18038 0.000001000.00000 71 D9 0.03420 0.11374 0.000001000.00000 72 D10 -0.03723 0.14035 0.000001000.00000 73 D11 -0.04343 0.03026 0.000001000.00000 74 D12 0.10354 -0.03638 0.000001000.00000 75 D13 0.03210 -0.00978 0.000001000.00000 76 D14 -0.00193 0.01024 0.000001000.00000 77 D15 0.00183 -0.01646 0.000001000.00000 78 D16 0.01426 -0.00507 0.000001000.00000 79 D17 0.01026 0.01295 0.000001000.00000 80 D18 0.01402 -0.01374 0.000001000.00000 81 D19 0.02645 -0.00236 0.000001000.00000 82 D20 0.00702 0.03687 0.000001000.00000 83 D21 0.01078 0.01017 0.000001000.00000 84 D22 0.02321 0.02156 0.000001000.00000 85 D23 0.04152 -0.08082 0.000001000.00000 86 D24 -0.04891 0.08529 0.000001000.00000 87 D25 -0.08339 0.07180 0.000001000.00000 88 D26 -0.04614 0.04625 0.000001000.00000 89 D27 0.07070 -0.02317 0.000001000.00000 90 D28 -0.07400 0.05353 0.000001000.00000 91 D29 0.02874 0.00454 0.000001000.00000 92 D30 -0.06491 -0.01910 0.000001000.00000 93 D31 0.07779 -0.09932 0.000001000.00000 94 D32 -0.02500 -0.03995 0.000001000.00000 95 D33 -0.07925 -0.00679 0.000001000.00000 96 D34 -0.05789 -0.00105 0.000001000.00000 97 D35 -0.06549 0.02056 0.000001000.00000 98 D36 -0.07160 0.01430 0.000001000.00000 99 D37 -0.05024 0.02003 0.000001000.00000 100 D38 -0.05784 0.04164 0.000001000.00000 101 D39 -0.07887 -0.01984 0.000001000.00000 102 D40 -0.05751 -0.01411 0.000001000.00000 103 D41 -0.06511 0.00750 0.000001000.00000 104 D42 -0.07853 0.07279 0.000001000.00000 105 D43 0.01067 -0.02920 0.000001000.00000 106 D44 0.05703 -0.03395 0.000001000.00000 107 D45 -0.00082 -0.05015 0.000001000.00000 108 D46 0.03043 0.10716 0.000001000.00000 109 D47 0.15940 -0.11912 0.000001000.00000 110 D48 -0.03044 -0.02670 0.000001000.00000 111 D49 -0.06532 0.01427 0.000001000.00000 112 D50 -0.12357 0.18772 0.000001000.00000 113 D51 -0.16035 0.13761 0.000001000.00000 114 D52 -0.19522 0.17857 0.000001000.00000 115 D53 0.01071 -0.04411 0.000001000.00000 116 D54 -0.02607 -0.09422 0.000001000.00000 117 D55 -0.06094 -0.05325 0.000001000.00000 118 D56 0.02113 0.00484 0.000001000.00000 119 D57 -0.08025 -0.02369 0.000001000.00000 120 D58 -0.11285 0.00788 0.000001000.00000 121 D59 0.13977 -0.03431 0.000001000.00000 122 D60 0.03839 -0.06284 0.000001000.00000 123 D61 0.00579 -0.03127 0.000001000.00000 124 D62 0.10321 0.00877 0.000001000.00000 125 D63 0.00183 -0.01976 0.000001000.00000 126 D64 -0.03077 0.01181 0.000001000.00000 127 D65 -0.00253 -0.02959 0.000001000.00000 128 D66 0.12092 -0.13751 0.000001000.00000 129 D67 -0.02325 -0.05076 0.000001000.00000 130 D68 0.09106 -0.00826 0.000001000.00000 131 D69 0.21452 -0.11618 0.000001000.00000 132 D70 0.07035 -0.02943 0.000001000.00000 133 D71 0.06191 0.02219 0.000001000.00000 134 D72 0.18536 -0.08573 0.000001000.00000 135 D73 0.04119 0.00102 0.000001000.00000 136 D74 0.03043 0.00674 0.000001000.00000 137 D75 -0.13316 0.05478 0.000001000.00000 138 D76 0.00605 -0.03229 0.000001000.00000 RFO step: Lambda0=2.752507666D-09 Lambda=-2.70614970D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07910 R2 2.07801 0.00000 0.00000 0.00000 0.00000 2.07800 R3 2.61327 0.00004 0.00000 0.00008 0.00008 2.61335 R4 4.00480 -0.00001 0.00000 0.00019 0.00019 4.00500 R5 4.37608 0.00000 0.00000 -0.00016 -0.00016 4.37592 R6 5.22555 0.00000 0.00000 -0.00022 -0.00022 5.22533 R7 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R8 2.07800 0.00000 0.00000 0.00005 0.00005 2.07806 R9 4.00471 0.00000 0.00000 0.00005 0.00005 4.00476 R10 4.37557 0.00000 0.00000 0.00057 0.00057 4.37614 R11 5.22540 0.00000 0.00000 -0.00041 -0.00041 5.22499 R12 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.61133 0.00001 0.00000 -0.00002 -0.00002 2.61130 R15 2.08218 0.00000 0.00000 0.00000 0.00000 2.08219 R16 2.64086 0.00000 0.00000 -0.00002 -0.00002 2.64084 R17 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R18 2.61131 0.00002 0.00000 0.00002 0.00002 2.61133 R19 2.08018 0.00000 0.00000 -0.00004 -0.00004 2.08014 R20 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.01199 0.00000 0.00000 0.00002 0.00002 2.01201 A2 2.09414 0.00000 0.00000 0.00009 0.00009 2.09422 A3 1.57387 0.00000 0.00000 -0.00003 -0.00003 1.57384 A4 2.09458 0.00000 0.00000 0.00000 0.00000 2.09458 A5 1.58590 0.00000 0.00000 -0.00020 -0.00020 1.58570 A6 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91888 A7 1.38096 0.00000 0.00000 0.00004 0.00004 1.38100 A8 1.32076 0.00000 0.00000 0.00014 0.00014 1.32091 A9 2.09420 0.00000 0.00000 0.00003 0.00003 2.09423 A10 2.09463 0.00000 0.00000 -0.00008 -0.00008 2.09455 A11 1.91885 0.00000 0.00000 -0.00003 -0.00003 1.91881 A12 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 A13 1.57377 0.00000 0.00000 0.00004 0.00004 1.57381 A14 1.58596 0.00000 0.00000 -0.00003 -0.00003 1.58593 A15 1.38087 0.00000 0.00000 -0.00006 -0.00006 1.38080 A16 1.32078 0.00000 0.00000 0.00017 0.00017 1.32095 A17 1.55121 0.00000 0.00000 -0.00013 -0.00013 1.55108 A18 1.77390 0.00000 0.00000 0.00000 0.00000 1.77390 A19 1.73375 0.00000 0.00000 -0.00003 -0.00003 1.73372 A20 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A21 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A22 2.09436 0.00000 0.00000 0.00003 0.00003 2.09438 A23 1.40165 0.00000 0.00000 0.00013 0.00013 1.40178 A24 1.05261 0.00000 0.00000 0.00000 0.00000 1.05261 A25 1.74272 0.00000 0.00000 -0.00005 -0.00005 1.74267 A26 1.76834 0.00001 0.00000 0.00009 0.00009 1.76843 A27 2.08822 0.00000 0.00000 -0.00004 -0.00004 2.08818 A28 2.11508 0.00000 0.00000 0.00003 0.00003 2.11511 A29 2.06630 0.00000 0.00000 0.00002 0.00002 2.06632 A30 1.76835 0.00000 0.00000 -0.00007 -0.00007 1.76828 A31 1.74275 0.00000 0.00000 -0.00008 -0.00008 1.74266 A32 1.05267 0.00000 0.00000 0.00014 0.00014 1.05281 A33 2.06629 0.00000 0.00000 0.00005 0.00005 2.06634 A34 2.11512 0.00000 0.00000 -0.00005 -0.00005 2.11506 A35 2.08821 0.00000 0.00000 0.00001 0.00001 2.08822 A36 1.73375 0.00000 0.00000 -0.00004 -0.00004 1.73371 A37 1.55091 0.00000 0.00000 0.00018 0.00018 1.55109 A38 1.77410 0.00000 0.00000 -0.00015 -0.00015 1.77395 A39 2.11603 0.00001 0.00000 0.00012 0.00012 2.11616 A40 2.09450 -0.00001 0.00000 -0.00012 -0.00012 2.09438 A41 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A42 1.40174 0.00000 0.00000 -0.00019 -0.00019 1.40155 D1 1.98311 0.00000 0.00000 -0.00024 -0.00024 1.98287 D2 -1.58338 0.00000 0.00000 0.00003 0.00003 -1.58334 D3 -2.08233 0.00000 0.00000 0.00012 0.00012 -2.08221 D4 1.48427 -0.00001 0.00000 -0.00017 -0.00017 1.48410 D5 0.00001 0.00000 0.00000 -0.00028 -0.00028 -0.00027 D6 -2.69667 0.00000 0.00000 -0.00034 -0.00034 -2.69701 D7 1.78548 0.00000 0.00000 -0.00024 -0.00024 1.78524 D8 2.69660 0.00000 0.00000 0.00001 0.00001 2.69661 D9 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D10 -1.80111 0.00000 0.00000 0.00005 0.00005 -1.80106 D11 -1.78560 0.00000 0.00000 -0.00027 -0.00027 -1.78587 D12 1.80091 -0.00001 0.00000 -0.00033 -0.00033 1.80058 D13 -0.00013 0.00000 0.00000 -0.00022 -0.00022 -0.00035 D14 -0.91660 0.00000 0.00000 0.00004 0.00004 -0.91656 D15 1.09133 0.00000 0.00000 0.00005 0.00005 1.09139 D16 -3.03729 0.00000 0.00000 0.00007 0.00007 -3.03722 D17 -2.92870 0.00000 0.00000 0.00002 0.00002 -2.92868 D18 -0.92076 0.00000 0.00000 0.00003 0.00003 -0.92073 D19 1.23380 0.00000 0.00000 0.00005 0.00005 1.23385 D20 1.21608 0.00000 0.00000 0.00012 0.00012 1.21620 D21 -3.05917 0.00000 0.00000 0.00013 0.00013 -3.05904 D22 -0.90460 0.00000 0.00000 0.00015 0.00015 -0.90446 D23 -0.84815 0.00000 0.00000 -0.00002 -0.00002 -0.84817 D24 1.01186 0.00000 0.00000 0.00013 0.00013 1.01199 D25 3.08208 0.00000 0.00000 0.00012 0.00012 3.08219 D26 -1.07534 0.00000 0.00000 0.00015 0.00015 -1.07520 D27 1.58305 0.00000 0.00000 0.00001 0.00001 1.58306 D28 -1.98332 0.00000 0.00000 0.00003 0.00003 -1.98330 D29 -0.39436 0.00000 0.00000 0.00001 0.00001 -0.39434 D30 -1.48426 0.00001 0.00000 0.00004 0.00004 -1.48422 D31 2.08222 0.00000 0.00000 -0.00001 -0.00001 2.08222 D32 0.50098 0.00000 0.00000 -0.00004 -0.00004 0.50094 D33 0.90482 0.00000 0.00000 0.00025 0.00025 0.90507 D34 -1.21566 0.00000 0.00000 0.00009 0.00009 -1.21557 D35 3.05960 0.00000 0.00000 0.00006 0.00006 3.05966 D36 3.03751 0.00000 0.00000 0.00029 0.00029 3.03780 D37 0.91704 0.00000 0.00000 0.00013 0.00013 0.91717 D38 -1.09089 0.00000 0.00000 0.00010 0.00010 -1.09079 D39 -1.23365 0.00001 0.00000 0.00036 0.00036 -1.23329 D40 2.92906 0.00000 0.00000 0.00021 0.00021 2.92926 D41 0.92113 0.00000 0.00000 0.00017 0.00017 0.92131 D42 0.84862 0.00000 0.00000 0.00004 0.00004 0.84866 D43 1.07550 0.00000 0.00000 0.00021 0.00021 1.07571 D44 -3.08192 0.00000 0.00000 0.00021 0.00021 -3.08171 D45 -1.01173 0.00001 0.00000 0.00025 0.00025 -1.01149 D46 -1.39308 0.00000 0.00000 0.00005 0.00005 -1.39303 D47 2.14214 0.00000 0.00000 -0.00012 -0.00012 2.14202 D48 -1.91940 0.00000 0.00000 0.00001 0.00001 -1.91938 D49 1.04302 0.00000 0.00000 0.00007 0.00007 1.04310 D50 -2.09409 0.00000 0.00000 0.00014 0.00014 -2.09394 D51 2.71637 0.00000 0.00000 0.00019 0.00019 2.71655 D52 -0.60440 0.00000 0.00000 0.00025 0.00025 -0.60415 D53 1.46144 0.00000 0.00000 -0.00004 -0.00004 1.46140 D54 -0.01129 0.00000 0.00000 0.00000 0.00000 -0.01129 D55 2.95113 0.00000 0.00000 0.00006 0.00006 2.95119 D56 -0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00025 D57 -1.88244 0.00000 0.00000 -0.00003 -0.00003 -1.88247 D58 1.08227 0.00000 0.00000 -0.00004 -0.00004 1.08224 D59 -1.08239 0.00000 0.00000 -0.00021 -0.00021 -1.08260 D60 -2.96474 0.00000 0.00000 -0.00008 -0.00008 -2.96482 D61 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00011 D62 1.88222 0.00000 0.00000 -0.00016 -0.00016 1.88206 D63 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D64 2.96459 0.00000 0.00000 -0.00003 -0.00003 2.96456 D65 0.44664 0.00000 0.00000 -0.00005 -0.00005 0.44659 D66 2.09366 0.00000 0.00000 0.00017 0.00017 2.09383 D67 -1.46176 0.00000 0.00000 0.00020 0.00020 -1.46156 D68 -1.04308 0.00000 0.00000 -0.00008 -0.00008 -1.04316 D69 0.60394 0.00000 0.00000 0.00014 0.00014 0.60409 D70 -2.95148 0.00000 0.00000 0.00017 0.00017 -2.95131 D71 1.91944 0.00000 0.00000 -0.00008 -0.00008 1.91937 D72 -2.71672 0.00000 0.00000 0.00014 0.00014 -2.71657 D73 0.01104 0.00000 0.00000 0.00018 0.00018 0.01122 D74 -0.39265 0.00000 0.00000 0.00000 0.00000 -0.39265 D75 -2.14212 0.00000 0.00000 -0.00008 -0.00008 -2.14219 D76 1.39298 0.00000 0.00000 -0.00008 -0.00008 1.39290 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.215461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 1.0983 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 1.0983 1.0854 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 1.326 1.5397 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1192 2.1541 1.541 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3157 1.9641 2.4177 -DE/DX = 0.0 ! ! R6 R(3,10) 2.7652 2.0191 2.8726 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1002 1.0983 1.0854 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0996 1.0983 1.0843 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1192 2.1 1.5409 -DE/DX = 0.0 ! ! R10 R(5,15) 2.3155 1.9635 2.4186 -DE/DX = 0.0 ! ! R11 R(6,12) 2.7652 2.0425 3.4527 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1008 1.0976 1.0877 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 1.0977 1.0857 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3819 1.3351 1.5151 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1018 1.1053 1.0751 -DE/DX = 0.0 ! ! R16 R(10,12) 1.3975 1.4495 1.3178 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1018 1.1053 1.0751 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3818 1.3351 1.5151 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1008 1.0976 1.0856 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 1.0977 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2785 114.5476 107.8328 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9853 122.725 110.5599 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1761 77.2147 109.9878 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0105 122.7274 109.1521 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.8655 76.8358 109.3344 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9453 114.538 109.9329 -DE/DX = 0.0 ! ! A7 A(1,2,8) 79.1234 90.7029 63.505 -DE/DX = 0.0 ! ! A8 A(1,3,10) 75.6741 86.7267 60.7239 -DE/DX = 0.0 ! ! A9 A(1,4,5) 119.9889 122.7274 109.1542 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.0136 122.725 110.5587 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.9417 111.9681 109.9327 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.2741 114.5476 107.8338 -DE/DX = 0.0 ! ! A13 A(5,4,14) 90.1704 78.5692 109.3369 -DE/DX = 0.0 ! ! A14 A(6,4,14) 90.8686 78.0944 109.9835 -DE/DX = 0.0 ! ! A15 A(4,5,15) 79.1179 88.9702 63.6442 -DE/DX = 0.0 ! ! A16 A(4,6,12) 75.6751 85.1083 26.2283 -DE/DX = 0.0 ! ! A17 A(1,7,8) 88.878 81.1459 109.5995 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.6367 114.7205 109.9903 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.3368 75.9878 111.4861 -DE/DX = 0.0 ! ! A20 A(8,7,9) 114.741 114.957 106.8944 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.2483 123.1362 109.3168 -DE/DX = 0.0 ! ! A22 A(9,7,10) 119.9977 121.9068 109.4413 -DE/DX = 0.0 ! ! A23 A(2,8,7) 80.3089 86.4998 63.6339 -DE/DX = 0.0 ! ! A24 A(3,10,7) 60.3103 78.3316 47.4432 -DE/DX = 0.0 ! ! A25 A(3,10,11) 99.8504 88.7586 141.9124 -DE/DX = 0.0 ! ! A26 A(3,10,12) 101.3184 103.4372 85.7179 -DE/DX = 0.0 ! ! A27 A(7,10,11) 119.6461 119.8189 116.508 -DE/DX = 0.0 ! ! A28 A(7,10,12) 121.1854 125.663 123.7263 -DE/DX = 0.0 ! ! A29 A(11,10,12) 118.3904 114.5181 119.7656 -DE/DX = 0.0 ! ! A30 A(6,12,10) 101.319 106.9335 99.4171 -DE/DX = 0.0 ! ! A31 A(6,12,13) 99.8521 87.3492 140.7374 -DE/DX = 0.0 ! ! A32 A(6,12,14) 60.3134 76.3234 24.4477 -DE/DX = 0.0 ! ! A33 A(10,12,13) 118.3897 114.5178 119.7623 -DE/DX = 0.0 ! ! A34 A(10,12,14) 121.1873 125.6627 123.732 -DE/DX = 0.0 ! ! A35 A(13,12,14) 119.6458 119.8195 116.5057 -DE/DX = 0.0 ! ! A36 A(4,14,12) 99.3365 77.6755 111.4831 -DE/DX = 0.0 ! ! A37 A(4,14,15) 88.8604 82.1369 109.9893 -DE/DX = 0.0 ! ! A38 A(4,14,16) 101.6483 111.7029 109.6014 -DE/DX = 0.0 ! ! A39 A(12,14,15) 121.2397 123.1365 109.4424 -DE/DX = 0.0 ! ! A40 A(12,14,16) 120.006 121.9068 109.3208 -DE/DX = 0.0 ! ! A41 A(15,14,16) 114.7433 114.9567 106.8915 -DE/DX = 0.0 ! ! A42 A(5,15,14) 80.3139 85.2361 63.1979 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 113.6238 93.8115 139.399 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.7207 -86.1885 -101.3431 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -119.3087 -104.1503 -152.24 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 85.0424 75.8497 87.611 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0003 0.0 64.7133 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -154.5077 -180.0 -53.7456 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 102.3005 90.2985 -175.3644 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 154.5036 180.0 -176.8296 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) -0.0044 0.0 64.7114 -DE/DX = 0.0 ! ! D10 D(3,1,4,14) -103.1962 -89.7015 -56.9073 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) -102.3075 -90.2407 -56.9116 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 103.1844 89.7593 -175.3705 -DE/DX = 0.0 ! ! D13 D(7,1,4,14) -0.0074 0.0578 63.0107 -DE/DX = 0.0 ! ! D14 D(2,1,7,8) -52.5174 -49.7672 -46.9612 -DE/DX = 0.0 ! ! D15 D(2,1,7,9) 62.5288 63.7104 70.2835 -DE/DX = 0.0 ! ! D16 D(2,1,7,10) -174.0238 -177.2891 -168.1273 -DE/DX = 0.0 ! ! D17 D(3,1,7,8) -167.802 -169.1462 -165.1882 -DE/DX = 0.0 ! ! D18 D(3,1,7,9) -52.7558 -55.6685 -47.9435 -DE/DX = 0.0 ! ! D19 D(3,1,7,10) 70.6915 63.332 73.6457 -DE/DX = 0.0 ! ! D20 D(4,1,7,8) 69.6764 70.6166 75.0046 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -175.2774 -175.9057 -167.7507 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) -51.83 -56.9052 -46.1615 -DE/DX = 0.0 ! ! D23 D(1,2,8,7) -48.5952 -53.9348 -30.952 -DE/DX = 0.0 ! ! D24 D(1,3,10,7) 57.9755 67.1021 44.7007 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) 176.5899 -172.0775 123.7922 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -61.6127 -57.1429 -100.8493 -DE/DX = 0.0 ! ! D27 D(1,4,5,15) 90.7023 83.5538 140.7491 -DE/DX = 0.0 ! ! D28 D(6,4,5,15) -113.636 -96.4462 -99.1014 -DE/DX = 0.0 ! ! D29 D(14,4,5,15) -22.5949 -25.3353 20.4602 -DE/DX = 0.0 ! ! D30 D(1,4,6,12) -85.0421 -73.2614 -110.6348 -DE/DX = 0.0 ! ! D31 D(5,4,6,12) 119.3027 106.7386 130.1049 -DE/DX = 0.0 ! ! D32 D(14,4,6,12) 28.7041 35.3388 10.954 -DE/DX = 0.0 ! ! D33 D(1,4,14,12) 51.8423 56.2252 -46.1701 -DE/DX = 0.0 ! ! D34 D(1,4,14,15) -69.6522 -70.2885 -167.758 -DE/DX = 0.0 ! ! D35 D(1,4,14,16) 175.3022 175.9164 75.0003 -DE/DX = 0.0 ! ! D36 D(5,4,14,12) 174.0368 177.103 73.6412 -DE/DX = 0.0 ! ! D37 D(5,4,14,15) 52.5423 50.5892 -47.9467 -DE/DX = 0.0 ! ! D38 D(5,4,14,16) -62.5033 -63.2059 -165.1884 -DE/DX = 0.0 ! ! D39 D(6,4,14,12) -70.683 -64.4853 -168.1316 -DE/DX = 0.0 ! ! D40 D(6,4,14,15) 167.8225 169.001 70.2805 -DE/DX = 0.0 ! ! D41 D(6,4,14,16) 52.7769 55.2058 -46.9612 -DE/DX = 0.0 ! ! D42 D(4,5,15,14) 48.6226 53.633 -31.6351 -DE/DX = 0.0 ! ! D43 D(4,6,12,10) 61.6219 57.2021 31.5979 -DE/DX = 0.0 ! ! D44 D(4,6,12,13) -176.5807 172.0463 -144.7598 -DE/DX = 0.0 ! ! D45 D(4,6,12,14) -57.968 -66.3799 -153.9692 -DE/DX = 0.0 ! ! D46 D(9,7,8,2) -79.8177 -88.5717 -99.0598 -DE/DX = 0.0 ! ! D47 D(10,7,8,2) 122.7356 91.4283 142.5767 -DE/DX = 0.0 ! ! D48 D(1,7,10,11) -109.9733 -110.6315 -165.0743 -DE/DX = 0.0 ! ! D49 D(1,7,10,12) 59.7609 69.3685 15.0332 -DE/DX = 0.0 ! ! D50 D(8,7,10,3) -119.9824 -98.2714 -149.0053 -DE/DX = 0.0 ! ! D51 D(8,7,10,11) 155.6364 180.0 73.5949 -DE/DX = 0.0 ! ! D52 D(8,7,10,12) -34.6295 0.0 -106.2976 -DE/DX = 0.0 ! ! D53 D(9,7,10,3) 83.7344 81.7286 94.2326 -DE/DX = 0.0 ! ! D54 D(9,7,10,11) -0.6469 0.0 -43.1672 -DE/DX = 0.0 ! ! D55 D(9,7,10,12) 169.0873 180.0 136.9403 -DE/DX = 0.0 ! ! D56 D(3,10,12,6) -0.0052 0.0713 33.8062 -DE/DX = 0.0 ! ! D57 D(3,10,12,13) -107.8558 -94.8467 -148.8484 -DE/DX = 0.0 ! ! D58 D(3,10,12,14) 62.0097 85.1533 31.039 -DE/DX = 0.0 ! ! D59 D(7,10,12,6) -62.0162 -85.082 3.7394 -DE/DX = 0.0 ! ! D60 D(7,10,12,13) -169.8669 -180.0 -178.9152 -DE/DX = 0.0 ! ! D61 D(7,10,12,14) -0.0013 0.0 0.9723 -DE/DX = 0.0 ! ! D62 D(11,10,12,6) 107.8433 94.918 -176.1497 -DE/DX = 0.0 ! ! D63 D(11,10,12,13) -0.0073 0.0 1.1957 -DE/DX = 0.0 ! ! D64 D(11,10,12,14) 169.8582 180.0 -178.9169 -DE/DX = 0.0 ! ! D65 D(6,12,14,4) 25.5904 29.2565 8.4339 -DE/DX = 0.0 ! ! D66 D(6,12,14,15) 119.9579 101.2059 130.3386 -DE/DX = 0.0 ! ! D67 D(6,12,14,16) -83.7529 -78.7941 -112.8998 -DE/DX = 0.0 ! ! D68 D(10,12,14,4) -59.7642 -71.9494 15.042 -DE/DX = 0.0 ! ! D69 D(10,12,14,15) 34.6033 0.0 136.9467 -DE/DX = 0.0 ! ! D70 D(10,12,14,16) -169.1075 180.0 -106.2918 -DE/DX = 0.0 ! ! D71 D(13,12,14,4) 109.976 108.0506 -165.0672 -DE/DX = 0.0 ! ! D72 D(13,12,14,15) -155.6565 180.0 -43.1625 -DE/DX = 0.0 ! ! D73 D(13,12,14,16) 0.6327 0.0 73.5991 -DE/DX = 0.0 ! ! D74 D(4,14,15,5) -22.4974 -25.1557 20.6269 -DE/DX = 0.0 ! ! D75 D(12,14,15,5) -122.7342 -94.8226 -102.1706 -DE/DX = 0.0 ! ! D76 D(16,14,15,5) 79.812 85.1774 139.5434 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689963 -0.999078 0.628517 2 1 0 -0.892527 -1.728820 0.423449 3 1 0 -2.570039 -1.399931 1.151945 4 6 0 -1.389036 0.348015 0.713061 5 1 0 -0.352303 0.689608 0.575229 6 1 0 -2.029751 1.018733 1.303662 7 6 0 -2.572824 -1.426082 -1.250163 8 1 0 -1.598597 -1.237405 -1.726558 9 1 0 -2.831559 -2.488086 -1.137227 10 6 0 -3.569271 -0.468683 -1.252399 11 1 0 -4.622090 -0.777559 -1.151280 12 6 0 -3.265035 0.892606 -1.167024 13 1 0 -4.089764 1.604391 -1.002016 14 6 0 -1.957064 1.329258 -1.077333 15 1 0 -1.142537 0.803030 -1.598246 16 1 0 -1.743739 2.379015 -0.832298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.099633 1.858203 0.000000 4 C 1.382882 2.154910 2.154693 0.000000 5 H 2.154955 2.482675 3.101149 1.100226 0.000000 6 H 2.154724 3.101145 2.482914 1.099631 1.858163 7 C 2.119249 2.390822 2.402252 2.898797 3.569161 8 H 2.368867 2.315719 3.042350 2.917056 3.250362 9 H 2.576478 2.602314 2.548094 3.680748 4.379150 10 C 2.711266 3.400202 2.765241 3.046876 3.876950 11 H 3.437167 4.158642 3.146920 3.898118 4.833683 12 C 3.046849 3.876890 3.334121 2.711212 3.400097 13 H 3.898170 4.833691 3.996882 3.437136 4.158502 14 C 2.898692 3.568954 3.576855 2.119199 2.390684 15 H 2.916461 3.249619 3.801887 2.368531 2.315453 16 H 3.680813 4.379015 4.347462 2.576608 2.602176 6 7 8 9 10 6 H 0.000000 7 C 3.576880 0.000000 8 H 3.802406 1.100759 0.000000 9 H 4.347254 1.098887 1.852487 0.000000 10 C 3.334063 1.381855 2.167791 2.153015 0.000000 11 H 3.996702 2.151708 3.111899 2.476308 1.101842 12 C 2.765163 2.421235 2.761710 3.408500 1.397483 13 H 3.146871 3.398006 3.847945 4.283659 2.152032 14 C 2.402259 2.828591 2.671658 3.916688 2.421250 15 H 3.042161 2.671296 2.094715 3.727838 2.761504 16 H 2.548430 3.916727 3.728172 4.996499 3.408583 11 12 13 14 15 11 H 0.000000 12 C 2.152045 0.000000 13 H 2.445269 1.101836 0.000000 14 C 3.398015 1.381845 2.151692 0.000000 15 H 3.847770 2.167712 3.111883 1.100782 0.000000 16 H 4.283761 2.153089 2.476424 1.098881 1.852525 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 -1.455792 -0.691778 -0.252027 2 1 0 -2.000430 -1.241715 0.529906 3 1 0 -1.300647 -1.241798 -1.191495 4 6 0 -1.456115 0.691104 -0.252123 5 1 0 -2.000990 1.240960 0.529714 6 1 0 -1.301160 1.241116 -1.191626 7 6 0 0.384095 -1.414220 0.512245 8 1 0 0.089806 -1.047550 1.507543 9 1 0 0.272849 -2.498173 0.370048 10 6 0 1.255245 -0.698423 -0.286664 11 1 0 1.843350 -1.222142 -1.057318 12 6 0 1.254866 0.699059 -0.286624 13 1 0 1.842786 1.223126 -1.057174 14 6 0 0.383333 1.414372 0.512285 15 1 0 0.088967 1.047165 1.507388 16 1 0 0.271672 2.498326 0.370462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763372 3.8584946 2.4541656 ********************************************************************** 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 -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212144 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895389 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891998 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165129 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878541 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878547 0.000000 0.000000 0.000000 14 C 0.000000 4.169128 0.000000 0.000000 15 H 0.000000 0.000000 0.890085 0.000000 16 H 0.000000 0.000000 0.000000 0.897598 Mulliken charges: 1 1 C -0.212144 2 H 0.104611 3 H 0.108005 4 C -0.212129 5 H 0.104610 6 H 0.108002 7 C -0.169113 8 H 0.109927 9 H 0.102378 10 C -0.165129 11 H 0.121459 12 C -0.165118 13 H 0.121453 14 C -0.169128 15 H 0.109915 16 H 0.102402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000472 4 C 0.000483 7 C 0.043192 10 C -0.043670 12 C -0.043665 14 C 0.043188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1266 Tot= 0.5606 N-N= 1.421999450790D+02 E-N=-2.403674480784D+02 KE=-2.140092367797D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RAM1|ZDO|C6H10|AM5713|04-Feb-2016|0 ||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Cyclohexene_QST2_TS_AM1||0,1|C,-1.6899630033,-0.9990778184 ,0.6285173362|H,-0.8925272519,-1.7288201971,0.4234493624|H,-2.57003854 94,-1.3999310126,1.1519450389|C,-1.389035662,0.3480146232,0.713060662| H,-0.3523030623,0.6896078036,0.5752285197|H,-2.0297510842,1.0187325274 ,1.3036622473|C,-2.5728244371,-1.4260816069,-1.2501633657|H,-1.5985970 706,-1.2374054654,-1.7265584443|H,-2.8315585454,-2.4880862646,-1.13722 74404|C,-3.5692711998,-0.4686833459,-1.2523989206|H,-4.6220899406,-0.7 775592242,-1.1512798006|C,-3.2650348328,0.8926060172,-1.1670241543|H,- 4.0897637971,1.6043911269,-1.0020158606|C,-1.9570642934,1.3292581707,- 1.0773333114|H,-1.1425368461,0.8030301715,-1.5982457154|H,-1.743739494 1,2.3790149448,-0.8322976632||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1116547|RMSD=5.449e-009|RMSF=1.308e-005|Dipole=0.1816008,-0.0478145,0. 1156503|PG=C01 [X(C6H10)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 16:52:48 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.chk" ----------------------- Cyclohexene_QST2_TS_AM1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6899630033,-0.9990778184,0.6285173362 H,0,-0.8925272519,-1.7288201971,0.4234493624 H,0,-2.5700385494,-1.3999310126,1.1519450389 C,0,-1.389035662,0.3480146232,0.713060662 H,0,-0.3523030623,0.6896078036,0.5752285197 H,0,-2.0297510842,1.0187325274,1.3036622473 C,0,-2.5728244371,-1.4260816069,-1.2501633657 H,0,-1.5985970706,-1.2374054654,-1.7265584443 H,0,-2.8315585454,-2.4880862646,-1.1372274404 C,0,-3.5692711998,-0.4686833459,-1.2523989206 H,0,-4.6220899406,-0.7775592242,-1.1512798006 C,0,-3.2650348328,0.8926060172,-1.1670241543 H,0,-4.0897637971,1.6043911269,-1.0020158606 C,0,-1.9570642934,1.3292581707,-1.0773333114 H,0,-1.1425368461,0.8030301715,-1.5982457154 H,0,-1.7437394941,2.3790149448,-0.8322976632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3157 calculate D2E/DX2 analytically ! ! R6 R(3,10) 2.7652 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(5,15) 2.3155 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.7652 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.3818 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2785 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9853 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.1761 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0105 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.8655 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.9453 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 79.1234 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 75.6741 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 119.9889 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.0136 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.9417 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 115.2741 calculate D2E/DX2 analytically ! ! A13 A(5,4,14) 90.1704 calculate D2E/DX2 analytically ! ! A14 A(6,4,14) 90.8686 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 79.1179 calculate D2E/DX2 analytically ! ! A16 A(4,6,12) 75.6751 calculate D2E/DX2 analytically ! ! A17 A(1,7,8) 88.878 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 101.6367 calculate D2E/DX2 analytically ! ! A19 A(1,7,10) 99.3368 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 114.741 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 121.2483 calculate D2E/DX2 analytically ! ! A22 A(9,7,10) 119.9977 calculate D2E/DX2 analytically ! ! A23 A(2,8,7) 80.3089 calculate D2E/DX2 analytically ! ! A24 A(3,10,7) 60.3103 calculate D2E/DX2 analytically ! ! A25 A(3,10,11) 99.8504 calculate D2E/DX2 analytically ! ! A26 A(3,10,12) 101.3184 calculate D2E/DX2 analytically ! ! A27 A(7,10,11) 119.6461 calculate D2E/DX2 analytically ! ! A28 A(7,10,12) 121.1854 calculate D2E/DX2 analytically ! ! A29 A(11,10,12) 118.3904 calculate D2E/DX2 analytically ! ! A30 A(6,12,10) 101.319 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 99.8521 calculate D2E/DX2 analytically ! ! A32 A(6,12,14) 60.3134 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 118.3897 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 121.1873 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 119.6458 calculate D2E/DX2 analytically ! ! A36 A(4,14,12) 99.3365 calculate D2E/DX2 analytically ! ! A37 A(4,14,15) 88.8604 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 101.6483 calculate D2E/DX2 analytically ! ! A39 A(12,14,15) 121.2397 calculate D2E/DX2 analytically ! ! A40 A(12,14,16) 120.006 calculate D2E/DX2 analytically ! ! A41 A(15,14,16) 114.7433 calculate D2E/DX2 analytically ! ! A42 A(5,15,14) 80.3139 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 113.6238 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -90.7207 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -119.3087 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 85.0424 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -154.5077 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 102.3005 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 154.5036 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) -0.0044 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,14) -103.1962 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,5) -102.3075 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,6) 103.1844 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,14) -0.0074 calculate D2E/DX2 analytically ! ! D14 D(2,1,7,8) -52.5174 calculate D2E/DX2 analytically ! ! D15 D(2,1,7,9) 62.5288 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,10) -174.0238 calculate D2E/DX2 analytically ! ! D17 D(3,1,7,8) -167.802 calculate D2E/DX2 analytically ! ! D18 D(3,1,7,9) -52.7558 calculate D2E/DX2 analytically ! ! D19 D(3,1,7,10) 70.6915 calculate D2E/DX2 analytically ! ! D20 D(4,1,7,8) 69.6764 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) -175.2774 calculate D2E/DX2 analytically ! ! D22 D(4,1,7,10) -51.83 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,7) -48.5952 calculate D2E/DX2 analytically ! ! D24 D(1,3,10,7) 57.9755 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) 176.5899 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,12) -61.6127 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,15) 90.7023 calculate D2E/DX2 analytically ! ! D28 D(6,4,5,15) -113.636 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,15) -22.5949 calculate D2E/DX2 analytically ! ! D30 D(1,4,6,12) -85.0421 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,12) 119.3027 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,12) 28.7041 calculate D2E/DX2 analytically ! ! D33 D(1,4,14,12) 51.8423 calculate D2E/DX2 analytically ! ! D34 D(1,4,14,15) -69.6522 calculate D2E/DX2 analytically ! ! D35 D(1,4,14,16) 175.3022 calculate D2E/DX2 analytically ! ! D36 D(5,4,14,12) 174.0368 calculate D2E/DX2 analytically ! ! D37 D(5,4,14,15) 52.5423 calculate D2E/DX2 analytically ! ! D38 D(5,4,14,16) -62.5033 calculate D2E/DX2 analytically ! ! D39 D(6,4,14,12) -70.683 calculate D2E/DX2 analytically ! ! D40 D(6,4,14,15) 167.8225 calculate D2E/DX2 analytically ! ! D41 D(6,4,14,16) 52.7769 calculate D2E/DX2 analytically ! ! D42 D(4,5,15,14) 48.6226 calculate D2E/DX2 analytically ! ! D43 D(4,6,12,10) 61.6219 calculate D2E/DX2 analytically ! ! D44 D(4,6,12,13) -176.5807 calculate D2E/DX2 analytically ! ! D45 D(4,6,12,14) -57.968 calculate D2E/DX2 analytically ! ! D46 D(9,7,8,2) -79.8177 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,2) 122.7356 calculate D2E/DX2 analytically ! ! D48 D(1,7,10,11) -109.9733 calculate D2E/DX2 analytically ! ! D49 D(1,7,10,12) 59.7609 calculate D2E/DX2 analytically ! ! D50 D(8,7,10,3) -119.9824 calculate D2E/DX2 analytically ! ! D51 D(8,7,10,11) 155.6364 calculate D2E/DX2 analytically ! ! D52 D(8,7,10,12) -34.6295 calculate D2E/DX2 analytically ! ! D53 D(9,7,10,3) 83.7344 calculate D2E/DX2 analytically ! ! D54 D(9,7,10,11) -0.6469 calculate D2E/DX2 analytically ! ! D55 D(9,7,10,12) 169.0873 calculate D2E/DX2 analytically ! ! D56 D(3,10,12,6) -0.0052 calculate D2E/DX2 analytically ! ! D57 D(3,10,12,13) -107.8558 calculate D2E/DX2 analytically ! ! D58 D(3,10,12,14) 62.0097 calculate D2E/DX2 analytically ! ! D59 D(7,10,12,6) -62.0162 calculate D2E/DX2 analytically ! ! D60 D(7,10,12,13) -169.8669 calculate D2E/DX2 analytically ! ! D61 D(7,10,12,14) -0.0013 calculate D2E/DX2 analytically ! ! D62 D(11,10,12,6) 107.8433 calculate D2E/DX2 analytically ! ! D63 D(11,10,12,13) -0.0073 calculate D2E/DX2 analytically ! ! D64 D(11,10,12,14) 169.8582 calculate D2E/DX2 analytically ! ! D65 D(6,12,14,4) 25.5904 calculate D2E/DX2 analytically ! ! D66 D(6,12,14,15) 119.9579 calculate D2E/DX2 analytically ! ! D67 D(6,12,14,16) -83.7529 calculate D2E/DX2 analytically ! ! D68 D(10,12,14,4) -59.7642 calculate D2E/DX2 analytically ! ! D69 D(10,12,14,15) 34.6033 calculate D2E/DX2 analytically ! ! D70 D(10,12,14,16) -169.1075 calculate D2E/DX2 analytically ! ! D71 D(13,12,14,4) 109.976 calculate D2E/DX2 analytically ! ! D72 D(13,12,14,15) -155.6565 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,16) 0.6327 calculate D2E/DX2 analytically ! ! D74 D(4,14,15,5) -22.4974 calculate D2E/DX2 analytically ! ! D75 D(12,14,15,5) -122.7342 calculate D2E/DX2 analytically ! ! D76 D(16,14,15,5) 79.812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689963 -0.999078 0.628517 2 1 0 -0.892527 -1.728820 0.423449 3 1 0 -2.570039 -1.399931 1.151945 4 6 0 -1.389036 0.348015 0.713061 5 1 0 -0.352303 0.689608 0.575229 6 1 0 -2.029751 1.018733 1.303662 7 6 0 -2.572824 -1.426082 -1.250163 8 1 0 -1.598597 -1.237405 -1.726558 9 1 0 -2.831559 -2.488086 -1.137227 10 6 0 -3.569271 -0.468683 -1.252399 11 1 0 -4.622090 -0.777559 -1.151280 12 6 0 -3.265035 0.892606 -1.167024 13 1 0 -4.089764 1.604391 -1.002016 14 6 0 -1.957064 1.329258 -1.077333 15 1 0 -1.142537 0.803030 -1.598246 16 1 0 -1.743739 2.379015 -0.832298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.099633 1.858203 0.000000 4 C 1.382882 2.154910 2.154693 0.000000 5 H 2.154955 2.482675 3.101149 1.100226 0.000000 6 H 2.154724 3.101145 2.482914 1.099631 1.858163 7 C 2.119249 2.390822 2.402252 2.898797 3.569161 8 H 2.368867 2.315719 3.042350 2.917056 3.250362 9 H 2.576478 2.602314 2.548094 3.680748 4.379150 10 C 2.711266 3.400202 2.765241 3.046876 3.876950 11 H 3.437167 4.158642 3.146920 3.898118 4.833683 12 C 3.046849 3.876890 3.334121 2.711212 3.400097 13 H 3.898170 4.833691 3.996882 3.437136 4.158502 14 C 2.898692 3.568954 3.576855 2.119199 2.390684 15 H 2.916461 3.249619 3.801887 2.368531 2.315453 16 H 3.680813 4.379015 4.347462 2.576608 2.602176 6 7 8 9 10 6 H 0.000000 7 C 3.576880 0.000000 8 H 3.802406 1.100759 0.000000 9 H 4.347254 1.098887 1.852487 0.000000 10 C 3.334063 1.381855 2.167791 2.153015 0.000000 11 H 3.996702 2.151708 3.111899 2.476308 1.101842 12 C 2.765163 2.421235 2.761710 3.408500 1.397483 13 H 3.146871 3.398006 3.847945 4.283659 2.152032 14 C 2.402259 2.828591 2.671658 3.916688 2.421250 15 H 3.042161 2.671296 2.094715 3.727838 2.761504 16 H 2.548430 3.916727 3.728172 4.996499 3.408583 11 12 13 14 15 11 H 0.000000 12 C 2.152045 0.000000 13 H 2.445269 1.101836 0.000000 14 C 3.398015 1.381845 2.151692 0.000000 15 H 3.847770 2.167712 3.111883 1.100782 0.000000 16 H 4.283761 2.153089 2.476424 1.098881 1.852525 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 -1.455792 -0.691778 -0.252027 2 1 0 -2.000430 -1.241715 0.529906 3 1 0 -1.300647 -1.241798 -1.191495 4 6 0 -1.456115 0.691104 -0.252123 5 1 0 -2.000990 1.240960 0.529714 6 1 0 -1.301160 1.241116 -1.191626 7 6 0 0.384095 -1.414220 0.512245 8 1 0 0.089806 -1.047550 1.507543 9 1 0 0.272849 -2.498173 0.370048 10 6 0 1.255245 -0.698423 -0.286664 11 1 0 1.843350 -1.222142 -1.057318 12 6 0 1.254866 0.699059 -0.286624 13 1 0 1.842786 1.223126 -1.057174 14 6 0 0.383333 1.414372 0.512285 15 1 0 0.088967 1.047165 1.507388 16 1 0 0.271672 2.498326 0.370462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763372 3.8584946 2.4541656 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 142.1999450790 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene QST2_TS_AM1.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) = 0.111654660301 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.61D-09 Max=2.48D-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 -- -1.36476 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45567 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212144 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895389 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891998 7 C 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 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897622 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878541 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878547 0.000000 0.000000 0.000000 14 C 0.000000 4.169128 0.000000 0.000000 15 H 0.000000 0.000000 0.890085 0.000000 16 H 0.000000 0.000000 0.000000 0.897598 Mulliken charges: 1 1 C -0.212144 2 H 0.104611 3 H 0.108005 4 C -0.212129 5 H 0.104610 6 H 0.108002 7 C -0.169113 8 H 0.109927 9 H 0.102378 10 C -0.165130 11 H 0.121459 12 C -0.165118 13 H 0.121453 14 C -0.169128 15 H 0.109915 16 H 0.102402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000472 4 C 0.000483 7 C 0.043192 10 C -0.043670 12 C -0.043665 14 C 0.043188 APT charges: 1 1 C -0.129089 2 H 0.064602 3 H 0.052436 4 C -0.129040 5 H 0.064603 6 H 0.052433 7 C -0.032765 8 H 0.044900 9 H 0.067320 10 C -0.168974 11 H 0.101526 12 C -0.168922 13 H 0.101518 14 C -0.032823 15 H 0.044879 16 H 0.067357 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012051 4 C -0.012004 7 C 0.079455 10 C -0.067447 12 C -0.067403 14 C 0.079413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1266 Tot= 0.5606 N-N= 1.421999450790D+02 E-N=-2.403674480788D+02 KE=-2.140092367774D+01 Exact polarizability: 66.761 -0.003 74.362 -8.391 -0.002 41.027 Approx polarizability: 55.346 -0.003 63.270 -7.300 -0.002 28.363 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 --- -956.2834 -2.6564 -2.5235 -1.2105 -0.0032 0.0199 Low frequencies --- 0.1172 147.1007 246.6154 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3286004 1.4067974 1.2373498 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 -- -956.2834 147.1006 246.6154 Red. masses -- 6.2256 1.9526 4.8570 Frc consts -- 3.3543 0.0249 0.1740 IR Inten -- 5.6231 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 2 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 3 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 4 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 5 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 6 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 7 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 8 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 9 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 10 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 11 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 12 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 13 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 14 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 15 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3817 389.5904 422.0792 Red. masses -- 2.8224 2.8256 2.0647 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4651 0.0431 2.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 2 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 3 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 4 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 5 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 6 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 7 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 8 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 9 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 10 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 11 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 12 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 13 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 505.9459 629.6235 685.4214 Red. masses -- 3.5551 2.0822 1.0990 Frc consts -- 0.5362 0.4863 0.3042 IR Inten -- 0.8474 0.5535 1.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 3 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 4 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 6 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 7 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 8 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 9 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 11 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 13 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.4817 816.7787 876.3299 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2776 0.3664 0.3657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 2 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 3 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 4 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 6 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 11 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 12 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 13 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.2107 923.2112 938.4375 Red. masses -- 1.2150 1.1523 1.0718 Frc consts -- 0.6009 0.5786 0.5561 IR Inten -- 2.2242 29.2716 0.9501 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 2 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 3 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 5 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 6 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 7 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 9 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 11 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 12 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 13 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 14 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3446 992.5090 1046.4153 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6425 2.4769 1.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 2 1 -0.01 0.02 0.00 0.12 -0.03 0.06 0.32 -0.06 0.17 3 1 -0.04 0.00 0.00 0.07 -0.01 0.03 0.26 -0.12 0.11 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 5 1 0.01 0.02 0.00 0.12 0.03 0.06 -0.32 -0.07 -0.17 6 1 0.04 0.00 0.00 0.07 0.01 0.03 -0.26 -0.12 -0.11 7 6 -0.02 0.01 -0.02 0.01 0.09 0.04 0.03 0.00 0.01 8 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 -0.36 0.10 -0.15 9 1 0.15 -0.02 0.06 0.26 0.11 -0.42 -0.27 0.06 -0.16 10 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 -0.01 0.00 0.00 11 1 -0.49 0.04 -0.42 0.02 -0.13 0.12 -0.04 -0.02 -0.01 12 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 0.01 0.00 0.00 13 1 0.49 0.05 0.42 0.02 0.13 0.12 0.04 -0.02 0.01 14 6 0.02 0.01 0.02 0.01 -0.09 0.04 -0.03 0.00 -0.01 15 1 0.17 0.02 0.07 -0.29 0.29 0.06 0.36 0.10 0.15 16 1 -0.15 -0.02 -0.06 0.26 -0.11 -0.42 0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5044 1100.6201 1101.1169 Red. masses -- 1.5752 1.2073 1.3595 Frc consts -- 1.0996 0.8617 0.9712 IR Inten -- 0.1023 35.1566 0.1280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 2 1 0.12 -0.04 0.06 0.32 -0.09 0.16 -0.26 0.09 -0.12 3 1 0.20 -0.01 0.04 0.36 -0.11 0.11 -0.29 0.03 -0.07 4 6 0.04 0.01 0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.03 5 1 -0.12 -0.04 -0.06 0.30 0.09 0.15 0.29 0.10 0.14 6 1 -0.19 -0.01 -0.04 0.34 0.10 0.11 0.32 0.05 0.08 7 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 8 1 0.37 0.22 -0.02 0.35 -0.06 0.11 -0.22 0.18 -0.14 9 1 -0.21 -0.11 0.36 0.28 -0.04 0.12 -0.37 0.00 0.02 10 6 -0.01 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 11 1 -0.01 0.21 -0.02 -0.01 0.04 0.00 0.00 0.14 -0.04 12 6 0.01 0.06 -0.08 0.00 -0.01 0.03 0.02 0.04 -0.02 13 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 14 6 0.04 -0.09 0.05 -0.06 -0.01 -0.04 -0.06 -0.06 -0.03 15 1 -0.37 0.22 0.02 0.33 0.04 0.10 0.26 0.19 0.15 16 1 0.21 -0.11 -0.36 0.25 0.04 0.12 0.40 0.00 -0.01 22 23 24 A A A Frequencies -- 1170.6327 1208.3219 1268.0142 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0808 0.2401 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 3 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 6 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 8 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 9 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 11 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 12 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 13 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 14 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.7079 1370.8641 1393.0728 Red. masses -- 1.1965 1.2487 1.1026 Frc consts -- 1.2918 1.3826 1.2607 IR Inten -- 0.0220 0.4077 0.7283 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 2 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 3 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 4 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 5 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 6 1 0.07 -0.38 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 7 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 8 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 9 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 10 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 11 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 12 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 13 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 14 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 16 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 28 29 30 A A A Frequencies -- 1395.6029 1484.1001 1540.6615 Red. masses -- 1.1157 1.8384 3.7971 Frc consts -- 1.2803 2.3857 5.3103 IR Inten -- 0.2959 0.9735 3.6771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 2 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 3 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 4 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 5 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 6 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 7 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 8 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 9 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 10 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 11 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.05 12 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 13 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.05 14 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 15 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 16 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7628 1720.4925 3144.6502 Red. masses -- 6.6528 8.8679 1.0978 Frc consts -- 11.1919 15.4660 6.3962 IR Inten -- 3.8899 0.0625 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 2 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 3 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 4 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 5 1 0.05 0.02 0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 6 1 0.01 0.01 0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 7 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 8 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 9 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 10 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 0.36 0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 12 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 14 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 16 1 0.04 0.16 -0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.1716 3150.6500 3174.1872 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3834 6.5808 IR Inten -- 3.0265 0.7809 7.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 2 1 0.03 0.03 -0.04 0.08 0.08 -0.11 -0.28 -0.30 0.40 3 1 0.00 -0.02 -0.03 0.02 -0.08 -0.12 -0.05 0.22 0.33 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 5 1 0.02 -0.02 -0.03 -0.08 0.09 0.11 -0.28 0.30 0.40 6 1 0.00 0.01 -0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.15 0.17 0.51 0.14 -0.16 -0.47 0.00 0.00 0.01 9 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 0.01 0.05 0.01 10 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 0.13 -0.12 -0.17 -0.19 0.17 0.25 0.04 -0.03 -0.05 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.14 0.13 -0.18 0.18 0.16 -0.24 0.03 0.03 -0.04 14 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 0.54 -0.13 -0.15 0.44 0.00 0.00 0.02 16 1 0.04 -0.31 0.02 0.04 -0.27 0.02 0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.6068 3183.4761 3187.2451 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4834 6.2888 IR Inten -- 12.3683 42.1986 18.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 2 1 0.00 -0.01 0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 3 1 0.00 0.02 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 6 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 7 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 9 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 10 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 11 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 12 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 14 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 15 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 16 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9101 3197.8709 3198.5657 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3293 6.3563 6.3320 IR Inten -- 2.1812 4.4006 40.7202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 2 1 0.14 0.14 -0.21 0.04 0.04 -0.06 0.18 0.18 -0.27 3 1 -0.05 0.16 0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 4 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 5 1 -0.14 0.14 0.21 0.04 -0.04 -0.06 -0.18 0.18 0.27 6 1 0.05 0.16 -0.29 -0.01 -0.03 0.06 0.06 0.19 -0.34 7 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 8 1 -0.07 0.11 0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.22 9 1 -0.05 -0.46 -0.07 0.06 0.60 0.09 0.04 0.37 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 14 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 15 1 0.07 0.11 -0.25 0.08 0.13 -0.29 -0.06 -0.09 0.21 16 1 0.05 -0.46 0.07 0.07 -0.61 0.09 -0.04 0.36 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.38623 467.73196 735.37874 X 0.99964 -0.00010 -0.02693 Y 0.00010 1.00000 -0.00001 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37634 3.85849 2.45417 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.0 (Joules/Mol) 88.86831 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.64 354.82 391.90 560.53 607.28 (Kelvin) 727.94 905.89 986.17 1049.56 1175.16 1260.84 1318.22 1328.29 1350.20 1416.25 1428.00 1505.56 1566.11 1583.54 1584.26 1684.28 1738.50 1824.39 1947.68 1972.37 2004.32 2007.96 2135.29 2216.67 2431.19 2475.40 4524.44 4530.95 4533.08 4566.94 4567.55 4580.31 4585.73 4598.20 4601.02 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 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 0.208078D-51 -51.681774 -119.001681 Total V=0 0.287786D+14 13.459070 30.990653 Vib (Bot) 0.528052D-64 -64.277324 -148.004007 Vib (Bot) 1 0.137958D+01 0.139747 0.321779 Vib (Bot) 2 0.792663D+00 -0.100911 -0.232357 Vib (Bot) 3 0.708660D+00 -0.149562 -0.344379 Vib (Bot) 4 0.460955D+00 -0.336341 -0.774454 Vib (Bot) 5 0.415349D+00 -0.381587 -0.878637 Vib (Bot) 6 0.323125D+00 -0.490629 -1.129716 Vib (V=0) 0.730331D+01 0.863520 1.988328 Vib (V=0) 1 0.196739D+01 0.293891 0.676709 Vib (V=0) 2 0.143718D+01 0.157513 0.362686 Vib (V=0) 3 0.136729D+01 0.135862 0.312834 Vib (V=0) 4 0.118006D+01 0.071904 0.165564 Vib (V=0) 5 0.115001D+01 0.060702 0.139772 Vib (V=0) 6 0.109532D+01 0.039542 0.091050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129753 11.811692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000766 -0.000043586 -0.000001193 2 1 -0.000001491 -0.000008119 -0.000002178 3 1 -0.000005950 -0.000000190 -0.000006451 4 6 0.000022141 0.000050905 0.000005939 5 1 0.000002046 -0.000000489 0.000002956 6 1 -0.000009067 -0.000000203 -0.000003362 7 6 0.000002076 -0.000008046 0.000009336 8 1 0.000005077 0.000006350 0.000004347 9 1 -0.000000664 -0.000002483 -0.000000863 10 6 -0.000001548 0.000019294 0.000006292 11 1 0.000000061 -0.000002881 -0.000000914 12 6 -0.000026799 -0.000003305 -0.000006841 13 1 -0.000002632 0.000006323 0.000000479 14 6 0.000023721 -0.000023380 -0.000007463 15 1 -0.000000575 0.000012133 -0.000006722 16 1 -0.000005629 -0.000002323 0.000006638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050905 RMS 0.000013078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042960 RMS 0.000004915 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 --- -0.06581 0.00119 0.00538 0.00684 0.00785 Eigenvalues --- 0.01056 0.01171 0.01281 0.01474 0.01630 Eigenvalues --- 0.01765 0.01836 0.01957 0.02133 0.02162 Eigenvalues --- 0.02637 0.02834 0.03089 0.03505 0.04113 Eigenvalues --- 0.04555 0.04597 0.05226 0.05318 0.07203 Eigenvalues --- 0.08019 0.08105 0.09841 0.28212 0.29467 Eigenvalues --- 0.29782 0.30531 0.32721 0.33747 0.35115 Eigenvalues --- 0.35705 0.35908 0.36424 0.40107 0.52483 Eigenvalues --- 0.55658 0.70671 Eigenvectors required to have negative eigenvalues: R4 R9 D6 D8 D31 1 0.46407 0.46168 -0.16362 0.16345 -0.15842 D3 D50 D66 D69 D52 1 0.15785 0.14937 -0.14923 -0.14205 0.14147 Angle between quadratic step and forces= 70.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R3 2.61327 0.00004 0.00000 0.00006 0.00006 2.61333 R4 4.00480 -0.00001 0.00000 0.00003 0.00003 4.00483 R5 4.37608 0.00000 0.00000 0.00000 0.00000 4.37608 R6 5.22555 0.00000 0.00000 -0.00034 -0.00034 5.22521 R7 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R8 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R9 4.00471 0.00000 0.00000 0.00012 0.00012 4.00483 R10 4.37557 0.00000 0.00000 0.00050 0.00050 4.37608 R11 5.22540 0.00000 0.00000 -0.00019 -0.00019 5.22521 R12 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R15 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R16 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R17 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R18 2.61131 0.00002 0.00000 0.00003 0.00003 2.61134 R19 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 R20 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A2 2.09414 0.00000 0.00000 0.00010 0.00010 2.09424 A3 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A4 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A5 1.58590 0.00000 0.00000 -0.00012 -0.00012 1.58578 A6 1.91891 0.00000 0.00000 -0.00007 -0.00007 1.91884 A7 1.38096 0.00000 0.00000 -0.00012 -0.00012 1.38085 A8 1.32076 0.00000 0.00000 0.00021 0.00021 1.32097 A9 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A10 2.09463 0.00000 0.00000 -0.00008 -0.00008 2.09455 A11 1.91885 0.00000 0.00000 0.00000 0.00000 1.91884 A12 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 A13 1.57377 0.00000 0.00000 0.00010 0.00010 1.57387 A14 1.58596 0.00000 0.00000 -0.00018 -0.00018 1.58578 A15 1.38087 0.00000 0.00000 -0.00002 -0.00002 1.38085 A16 1.32078 0.00000 0.00000 0.00019 0.00019 1.32097 A17 1.55121 0.00000 0.00000 -0.00014 -0.00014 1.55107 A18 1.77390 0.00000 0.00000 0.00003 0.00003 1.77392 A19 1.73375 0.00000 0.00000 0.00004 0.00004 1.73379 A20 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A21 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A22 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A23 1.40165 0.00000 0.00000 0.00001 0.00001 1.40167 A24 1.05261 0.00000 0.00000 0.00004 0.00004 1.05265 A25 1.74272 0.00000 0.00000 -0.00001 -0.00001 1.74271 A26 1.76834 0.00001 0.00000 0.00001 0.00001 1.76834 A27 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A28 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11507 A29 2.06630 0.00000 0.00000 0.00004 0.00004 2.06635 A30 1.76835 0.00000 0.00000 -0.00001 -0.00001 1.76834 A31 1.74275 0.00000 0.00000 -0.00004 -0.00004 1.74271 A32 1.05267 0.00000 0.00000 -0.00002 -0.00002 1.05265 A33 2.06629 0.00000 0.00000 0.00006 0.00006 2.06635 A34 2.11512 0.00000 0.00000 -0.00005 -0.00005 2.11507 A35 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A36 1.73375 0.00000 0.00000 0.00004 0.00004 1.73379 A37 1.55091 0.00000 0.00000 0.00017 0.00017 1.55107 A38 1.77410 0.00000 0.00000 -0.00018 -0.00018 1.77392 A39 2.11603 0.00001 0.00000 0.00012 0.00012 2.11615 A40 2.09450 -0.00001 0.00000 -0.00012 -0.00012 2.09438 A41 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A42 1.40174 0.00000 0.00000 -0.00007 -0.00007 1.40167 D1 1.98311 0.00000 0.00000 -0.00003 -0.00003 1.98308 D2 -1.58338 0.00000 0.00000 0.00015 0.00015 -1.58322 D3 -2.08233 0.00000 0.00000 0.00009 0.00009 -2.08223 D4 1.48427 -0.00001 0.00000 -0.00012 -0.00012 1.48415 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.69667 0.00000 0.00000 -0.00013 -0.00013 -2.69679 D7 1.78548 0.00000 0.00000 0.00014 0.00014 1.78562 D8 2.69660 0.00000 0.00000 0.00020 0.00020 2.69679 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 -1.80111 0.00000 0.00000 0.00034 0.00034 -1.80077 D11 -1.78560 0.00000 0.00000 -0.00002 -0.00002 -1.78562 D12 1.80091 -0.00001 0.00000 -0.00014 -0.00014 1.80077 D13 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D14 -0.91660 0.00000 0.00000 -0.00030 -0.00030 -0.91690 D15 1.09133 0.00000 0.00000 -0.00029 -0.00029 1.09105 D16 -3.03729 0.00000 0.00000 -0.00024 -0.00024 -3.03753 D17 -2.92870 0.00000 0.00000 -0.00030 -0.00030 -2.92900 D18 -0.92076 0.00000 0.00000 -0.00029 -0.00029 -0.92105 D19 1.23380 0.00000 0.00000 -0.00024 -0.00024 1.23356 D20 1.21608 0.00000 0.00000 -0.00020 -0.00020 1.21588 D21 -3.05917 0.00000 0.00000 -0.00019 -0.00019 -3.05936 D22 -0.90460 0.00000 0.00000 -0.00014 -0.00014 -0.90475 D23 -0.84815 0.00000 0.00000 -0.00028 -0.00028 -0.84843 D24 1.01186 0.00000 0.00000 -0.00014 -0.00014 1.01172 D25 3.08208 0.00000 0.00000 -0.00016 -0.00016 3.08191 D26 -1.07534 0.00000 0.00000 -0.00012 -0.00012 -1.07546 D27 1.58305 0.00000 0.00000 0.00017 0.00017 1.58322 D28 -1.98332 0.00000 0.00000 0.00024 0.00024 -1.98308 D29 -0.39436 0.00000 0.00000 0.00010 0.00010 -0.39426 D30 -1.48426 0.00001 0.00000 0.00012 0.00012 -1.48415 D31 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 D32 0.50098 0.00000 0.00000 -0.00002 -0.00002 0.50096 D33 0.90482 0.00000 0.00000 -0.00007 -0.00007 0.90475 D34 -1.21566 0.00000 0.00000 -0.00022 -0.00022 -1.21588 D35 3.05960 0.00000 0.00000 -0.00024 -0.00024 3.05936 D36 3.03751 0.00000 0.00000 0.00001 0.00001 3.03753 D37 0.91704 0.00000 0.00000 -0.00014 -0.00014 0.91690 D38 -1.09089 0.00000 0.00000 -0.00016 -0.00016 -1.09105 D39 -1.23365 0.00001 0.00000 0.00009 0.00009 -1.23356 D40 2.92906 0.00000 0.00000 -0.00006 -0.00006 2.92900 D41 0.92113 0.00000 0.00000 -0.00008 -0.00008 0.92105 D42 0.84862 0.00000 0.00000 -0.00019 -0.00019 0.84843 D43 1.07550 0.00000 0.00000 -0.00004 -0.00004 1.07546 D44 -3.08192 0.00000 0.00000 0.00000 0.00000 -3.08191 D45 -1.01173 0.00001 0.00000 0.00001 0.00001 -1.01172 D46 -1.39308 0.00000 0.00000 0.00013 0.00013 -1.39295 D47 2.14214 0.00000 0.00000 0.00005 0.00005 2.14219 D48 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D49 1.04302 0.00000 0.00000 0.00006 0.00006 1.04308 D50 -2.09409 0.00000 0.00000 0.00017 0.00017 -2.09392 D51 2.71637 0.00000 0.00000 0.00015 0.00015 2.71651 D52 -0.60440 0.00000 0.00000 0.00021 0.00021 -0.60419 D53 1.46144 0.00000 0.00000 0.00008 0.00008 1.46152 D54 -0.01129 0.00000 0.00000 0.00006 0.00006 -0.01123 D55 2.95113 0.00000 0.00000 0.00013 0.00013 2.95126 D56 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D57 -1.88244 0.00000 0.00000 0.00012 0.00012 -1.88232 D58 1.08227 0.00000 0.00000 0.00007 0.00007 1.08235 D59 -1.08239 0.00000 0.00000 0.00004 0.00004 -1.08235 D60 -2.96474 0.00000 0.00000 0.00007 0.00007 -2.96467 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.88222 0.00000 0.00000 0.00010 0.00010 1.88232 D63 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D64 2.96459 0.00000 0.00000 0.00008 0.00008 2.96467 D65 0.44664 0.00000 0.00000 0.00001 0.00001 0.44665 D66 2.09366 0.00000 0.00000 0.00026 0.00026 2.09392 D67 -1.46176 0.00000 0.00000 0.00024 0.00024 -1.46152 D68 -1.04308 0.00000 0.00000 0.00000 0.00000 -1.04308 D69 0.60394 0.00000 0.00000 0.00025 0.00025 0.60419 D70 -2.95148 0.00000 0.00000 0.00023 0.00023 -2.95126 D71 1.91944 0.00000 0.00000 -0.00004 -0.00004 1.91940 D72 -2.71672 0.00000 0.00000 0.00021 0.00021 -2.71651 D73 0.01104 0.00000 0.00000 0.00019 0.00019 0.01123 D74 -0.39265 0.00000 0.00000 0.00009 0.00009 -0.39256 D75 -2.14212 0.00000 0.00000 -0.00007 -0.00007 -2.14219 D76 1.39298 0.00000 0.00000 -0.00003 -0.00003 1.39295 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.541129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3157 -DE/DX = 0.0 ! ! R6 R(3,10) 2.7652 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1192 -DE/DX = 0.0 ! ! R10 R(5,15) 2.3155 -DE/DX = 0.0 ! ! R11 R(6,12) 2.7652 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R16 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3818 -DE/DX = 0.0 ! ! R19 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9853 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1761 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0105 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.8655 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9453 -DE/DX = 0.0 ! ! A7 A(1,2,8) 79.1234 -DE/DX = 0.0 ! ! A8 A(1,3,10) 75.6741 -DE/DX = 0.0 ! ! A9 A(1,4,5) 119.9889 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.0136 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.9417 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.2741 -DE/DX = 0.0 ! ! A13 A(5,4,14) 90.1704 -DE/DX = 0.0 ! ! A14 A(6,4,14) 90.8686 -DE/DX = 0.0 ! ! A15 A(4,5,15) 79.1179 -DE/DX = 0.0 ! ! A16 A(4,6,12) 75.6751 -DE/DX = 0.0 ! ! A17 A(1,7,8) 88.878 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.6367 -DE/DX = 0.0 ! ! A19 A(1,7,10) 99.3368 -DE/DX = 0.0 ! ! A20 A(8,7,9) 114.741 -DE/DX = 0.0 ! ! A21 A(8,7,10) 121.2483 -DE/DX = 0.0 ! ! A22 A(9,7,10) 119.9977 -DE/DX = 0.0 ! ! A23 A(2,8,7) 80.3089 -DE/DX = 0.0 ! ! A24 A(3,10,7) 60.3103 -DE/DX = 0.0 ! ! A25 A(3,10,11) 99.8504 -DE/DX = 0.0 ! ! A26 A(3,10,12) 101.3184 -DE/DX = 0.0 ! ! A27 A(7,10,11) 119.6461 -DE/DX = 0.0 ! ! A28 A(7,10,12) 121.1854 -DE/DX = 0.0 ! ! A29 A(11,10,12) 118.3904 -DE/DX = 0.0 ! ! A30 A(6,12,10) 101.319 -DE/DX = 0.0 ! ! A31 A(6,12,13) 99.8521 -DE/DX = 0.0 ! ! A32 A(6,12,14) 60.3134 -DE/DX = 0.0 ! ! A33 A(10,12,13) 118.3897 -DE/DX = 0.0 ! ! A34 A(10,12,14) 121.1873 -DE/DX = 0.0 ! ! A35 A(13,12,14) 119.6458 -DE/DX = 0.0 ! ! A36 A(4,14,12) 99.3365 -DE/DX = 0.0 ! ! A37 A(4,14,15) 88.8604 -DE/DX = 0.0 ! ! A38 A(4,14,16) 101.6483 -DE/DX = 0.0 ! ! A39 A(12,14,15) 121.2397 -DE/DX = 0.0 ! ! A40 A(12,14,16) 120.006 -DE/DX = 0.0 ! ! A41 A(15,14,16) 114.7433 -DE/DX = 0.0 ! ! A42 A(5,15,14) 80.3139 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 113.6238 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.7207 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -119.3087 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 85.0424 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -154.5077 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 102.3005 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 154.5036 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) -0.0044 -DE/DX = 0.0 ! ! D10 D(3,1,4,14) -103.1962 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) -102.3075 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 103.1844 -DE/DX = 0.0 ! ! D13 D(7,1,4,14) -0.0074 -DE/DX = 0.0 ! ! D14 D(2,1,7,8) -52.5174 -DE/DX = 0.0 ! ! D15 D(2,1,7,9) 62.5288 -DE/DX = 0.0 ! ! D16 D(2,1,7,10) -174.0238 -DE/DX = 0.0 ! ! D17 D(3,1,7,8) -167.802 -DE/DX = 0.0 ! ! D18 D(3,1,7,9) -52.7558 -DE/DX = 0.0 ! ! D19 D(3,1,7,10) 70.6915 -DE/DX = 0.0 ! ! D20 D(4,1,7,8) 69.6764 -DE/DX = 0.0 ! ! D21 D(4,1,7,9) -175.2774 -DE/DX = 0.0 ! ! D22 D(4,1,7,10) -51.83 -DE/DX = 0.0 ! ! D23 D(1,2,8,7) -48.5952 -DE/DX = 0.0 ! ! D24 D(1,3,10,7) 57.9755 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) 176.5899 -DE/DX = 0.0 ! ! D26 D(1,3,10,12) -61.6127 -DE/DX = 0.0 ! ! D27 D(1,4,5,15) 90.7023 -DE/DX = 0.0 ! ! D28 D(6,4,5,15) -113.636 -DE/DX = 0.0 ! ! D29 D(14,4,5,15) -22.5949 -DE/DX = 0.0 ! ! D30 D(1,4,6,12) -85.0421 -DE/DX = 0.0 ! ! D31 D(5,4,6,12) 119.3027 -DE/DX = 0.0 ! ! D32 D(14,4,6,12) 28.7041 -DE/DX = 0.0 ! ! D33 D(1,4,14,12) 51.8423 -DE/DX = 0.0 ! ! D34 D(1,4,14,15) -69.6522 -DE/DX = 0.0 ! ! D35 D(1,4,14,16) 175.3022 -DE/DX = 0.0 ! ! D36 D(5,4,14,12) 174.0368 -DE/DX = 0.0 ! ! D37 D(5,4,14,15) 52.5423 -DE/DX = 0.0 ! ! D38 D(5,4,14,16) -62.5033 -DE/DX = 0.0 ! ! D39 D(6,4,14,12) -70.683 -DE/DX = 0.0 ! ! D40 D(6,4,14,15) 167.8225 -DE/DX = 0.0 ! ! D41 D(6,4,14,16) 52.7769 -DE/DX = 0.0 ! ! D42 D(4,5,15,14) 48.6226 -DE/DX = 0.0 ! ! D43 D(4,6,12,10) 61.6219 -DE/DX = 0.0 ! ! D44 D(4,6,12,13) -176.5807 -DE/DX = 0.0 ! ! D45 D(4,6,12,14) -57.968 -DE/DX = 0.0 ! ! D46 D(9,7,8,2) -79.8177 -DE/DX = 0.0 ! ! D47 D(10,7,8,2) 122.7356 -DE/DX = 0.0 ! ! D48 D(1,7,10,11) -109.9733 -DE/DX = 0.0 ! ! D49 D(1,7,10,12) 59.7609 -DE/DX = 0.0 ! ! D50 D(8,7,10,3) -119.9824 -DE/DX = 0.0 ! ! D51 D(8,7,10,11) 155.6364 -DE/DX = 0.0 ! ! D52 D(8,7,10,12) -34.6295 -DE/DX = 0.0 ! ! D53 D(9,7,10,3) 83.7344 -DE/DX = 0.0 ! ! D54 D(9,7,10,11) -0.6469 -DE/DX = 0.0 ! ! D55 D(9,7,10,12) 169.0873 -DE/DX = 0.0 ! ! D56 D(3,10,12,6) -0.0052 -DE/DX = 0.0 ! ! D57 D(3,10,12,13) -107.8558 -DE/DX = 0.0 ! ! D58 D(3,10,12,14) 62.0097 -DE/DX = 0.0 ! ! D59 D(7,10,12,6) -62.0162 -DE/DX = 0.0 ! ! D60 D(7,10,12,13) -169.8669 -DE/DX = 0.0 ! ! D61 D(7,10,12,14) -0.0013 -DE/DX = 0.0 ! ! D62 D(11,10,12,6) 107.8433 -DE/DX = 0.0 ! ! D63 D(11,10,12,13) -0.0073 -DE/DX = 0.0 ! ! D64 D(11,10,12,14) 169.8582 -DE/DX = 0.0 ! ! D65 D(6,12,14,4) 25.5904 -DE/DX = 0.0 ! ! D66 D(6,12,14,15) 119.9579 -DE/DX = 0.0 ! ! D67 D(6,12,14,16) -83.7529 -DE/DX = 0.0 ! ! D68 D(10,12,14,4) -59.7642 -DE/DX = 0.0 ! ! D69 D(10,12,14,15) 34.6033 -DE/DX = 0.0 ! ! D70 D(10,12,14,16) -169.1075 -DE/DX = 0.0 ! ! D71 D(13,12,14,4) 109.976 -DE/DX = 0.0 ! ! D72 D(13,12,14,15) -155.6565 -DE/DX = 0.0 ! ! D73 D(13,12,14,16) 0.6327 -DE/DX = 0.0 ! ! D74 D(4,14,15,5) -22.4974 -DE/DX = 0.0 ! ! D75 D(12,14,15,5) -122.7342 -DE/DX = 0.0 ! ! D76 D(16,14,15,5) 79.812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C6H10|AM5713|04-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cycl ohexene_QST2_TS_AM1||0,1|C,-1.6899630033,-0.9990778184,0.6285173362|H, -0.8925272519,-1.7288201971,0.4234493624|H,-2.5700385494,-1.3999310126 ,1.1519450389|C,-1.389035662,0.3480146232,0.713060662|H,-0.3523030623, 0.6896078036,0.5752285197|H,-2.0297510842,1.0187325274,1.3036622473|C, -2.5728244371,-1.4260816069,-1.2501633657|H,-1.5985970706,-1.237405465 4,-1.7265584443|H,-2.8315585454,-2.4880862646,-1.1372274404|C,-3.56927 11998,-0.4686833459,-1.2523989206|H,-4.6220899406,-0.7775592242,-1.151 2798006|C,-3.2650348328,0.8926060172,-1.1670241543|H,-4.0897637971,1.6 043911269,-1.0020158606|C,-1.9570642934,1.3292581707,-1.0773333114|H,- 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THOREAU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 16:52:52 2016.